Entering Gaussian System, Link 0=g09 Initial command: /opt/versatushpc/softwares/gaussian/09d01-pgi-14.3/g09/l1.exe "/scratch/local/khalid/Gau-39827.inp" -scrdir="/scratch/local/khalid/" Entering Link 1 = /opt/versatushpc/softwares/gaussian/09d01-pgi-14.3/g09/l1.exe PID= 39828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Apr-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=7000MB ------------------------ # opt b3lyp/6-311+g(d,p) ------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- opt d15 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46681 -0.15416 -0.10149 C 2.10264 0.97576 0.43618 C 2.28004 -1.18993 -0.59307 C 3.48463 1.06825 0.48966 H 1.52516 1.80117 0.8391 C 3.6596 -1.09915 -0.55173 H 1.80253 -2.06205 -1.02073 C 4.29246 0.03218 -0.00622 H 3.94733 1.94619 0.92171 H 4.26208 -1.90684 -0.94768 N 5.69891 0.12374 0.04254 C 6.34614 1.38102 -0.13222 C 7.38182 1.76979 0.72658 C 5.96292 2.23969 -1.17075 C 8.02121 2.99211 0.54473 H 7.68211 1.10968 1.5312 C 6.59621 3.46737 -1.33481 H 5.17072 1.93927 -1.84589 C 7.63017 3.84985 -0.48176 H 8.82158 3.27921 1.21751 H 6.28936 4.12077 -2.14391 H 8.12659 4.8036 -0.61687 C 6.48949 -1.0374 0.28306 C 7.63699 -1.28222 -0.48161 C 6.13676 -1.94188 1.2928 C 8.41599 -2.40818 -0.23462 H 7.91345 -0.58657 -1.26456 C 6.91204 -3.07404 1.52148 H 5.25557 -1.75316 1.89391 C 8.05684 -3.31269 0.76306 H 9.30151 -2.58456 -0.83493 H 6.62612 -3.76527 2.30641 H 8.66226 -4.19222 0.94796 C 0.01961 -0.29216 -0.16739 C -1.91821 -1.04507 -0.52299 C -2.1273 0.18678 0.06942 C -5.48495 -0.69619 -0.33843 C -7.65178 -1.27699 -0.61299 C -7.6102 -0.01556 0.00985 H -8.54814 -1.81419 -0.87415 C -4.05713 -0.57597 -0.28804 C -8.60481 0.88485 0.46145 H -8.23791 1.80256 0.91203 C -9.97344 0.76662 0.41313 C -10.79328 1.80932 0.93416 C -10.63692 -0.36388 -0.13986 N -11.45002 2.66103 1.35975 N -11.15543 -1.2927 -0.59427 N -0.61382 -1.35618 -0.67577 N -3.43198 0.49445 0.22364 C -6.33911 -1.69737 -0.82799 H -6.03528 -2.62422 -1.289 N -0.86437 0.67829 0.3005 H -0.61914 1.55798 0.72212 N -3.1767 -1.54259 -0.75688 H -3.42243 -2.42426 -1.17695 N -6.26617 0.29862 0.15729 H -5.87778 1.13574 0.56741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4036 estimate D2E/DX2 ! ! R2 R(1,3) 1.4056 estimate D2E/DX2 ! ! R3 R(1,34) 1.4553 estimate D2E/DX2 ! ! R4 R(2,4) 1.3861 estimate D2E/DX2 ! ! R5 R(2,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,6) 1.3832 estimate D2E/DX2 ! ! R7 R(3,7) 1.0824 estimate D2E/DX2 ! ! R8 R(4,8) 1.4043 estimate D2E/DX2 ! ! R9 R(4,9) 1.0824 estimate D2E/DX2 ! ! R10 R(6,8) 1.4064 estimate D2E/DX2 ! ! R11 R(6,10) 1.0826 estimate D2E/DX2 ! ! R12 R(8,11) 1.4103 estimate D2E/DX2 ! ! R13 R(11,12) 1.4249 estimate D2E/DX2 ! ! R14 R(11,23) 1.4252 estimate D2E/DX2 ! ! R15 R(12,13) 1.4005 estimate D2E/DX2 ! ! R16 R(12,14) 1.401 estimate D2E/DX2 ! ! R17 R(13,15) 1.3914 estimate D2E/DX2 ! ! R18 R(13,16) 1.0832 estimate D2E/DX2 ! ! R19 R(14,17) 1.3911 estimate D2E/DX2 ! ! R20 R(14,18) 1.0834 estimate D2E/DX2 ! ! R21 R(15,19) 1.3937 estimate D2E/DX2 ! ! R22 R(15,20) 1.0843 estimate D2E/DX2 ! ! R23 R(17,19) 1.3939 estimate D2E/DX2 ! ! R24 R(17,21) 1.0843 estimate D2E/DX2 ! ! R25 R(19,22) 1.0837 estimate D2E/DX2 ! ! R26 R(23,24) 1.4005 estimate D2E/DX2 ! ! R27 R(23,25) 1.4007 estimate D2E/DX2 ! ! R28 R(24,26) 1.3913 estimate D2E/DX2 ! ! R29 R(24,27) 1.0832 estimate D2E/DX2 ! ! R30 R(25,28) 1.3911 estimate D2E/DX2 ! ! R31 R(25,29) 1.0833 estimate D2E/DX2 ! ! R32 R(26,30) 1.3937 estimate D2E/DX2 ! ! R33 R(26,31) 1.0843 estimate D2E/DX2 ! ! R34 R(28,30) 1.3938 estimate D2E/DX2 ! ! R35 R(28,32) 1.0843 estimate D2E/DX2 ! ! R36 R(30,33) 1.0836 estimate D2E/DX2 ! ! R37 R(34,49) 1.3386 estimate D2E/DX2 ! ! R38 R(34,53) 1.3936 estimate D2E/DX2 ! ! R39 R(35,36) 1.3828 estimate D2E/DX2 ! ! R40 R(35,49) 1.3497 estimate D2E/DX2 ! ! R41 R(35,55) 1.3733 estimate D2E/DX2 ! ! R42 R(36,50) 1.3493 estimate D2E/DX2 ! ! R43 R(36,53) 1.3748 estimate D2E/DX2 ! ! R44 R(37,41) 1.4338 estimate D2E/DX2 ! ! R45 R(37,51) 1.4041 estimate D2E/DX2 ! ! R46 R(37,57) 1.3586 estimate D2E/DX2 ! ! R47 R(38,39) 1.4074 estimate D2E/DX2 ! ! R48 R(38,40) 1.0771 estimate D2E/DX2 ! ! R49 R(38,51) 1.395 estimate D2E/DX2 ! ! R50 R(39,42) 1.4156 estimate D2E/DX2 ! ! R51 R(39,57) 1.3881 estimate D2E/DX2 ! ! R52 R(41,50) 1.3411 estimate D2E/DX2 ! ! R53 R(41,55) 1.389 estimate D2E/DX2 ! ! R54 R(42,43) 1.0862 estimate D2E/DX2 ! ! R55 R(42,44) 1.3746 estimate D2E/DX2 ! ! R56 R(44,45) 1.4251 estimate D2E/DX2 ! ! R57 R(44,46) 1.4227 estimate D2E/DX2 ! ! R58 R(45,47) 1.1567 estimate D2E/DX2 ! ! R59 R(46,48) 1.1567 estimate D2E/DX2 ! ! R60 R(51,52) 1.0788 estimate D2E/DX2 ! ! R61 R(53,54) 1.0059 estimate D2E/DX2 ! ! R62 R(55,56) 1.0071 estimate D2E/DX2 ! ! R63 R(57,58) 1.0099 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.715 estimate D2E/DX2 ! ! A2 A(2,1,34) 122.9686 estimate D2E/DX2 ! ! A3 A(3,1,34) 119.3163 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.3423 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.9027 estimate D2E/DX2 ! ! A6 A(4,2,5) 117.7481 estimate D2E/DX2 ! ! A7 A(1,3,6) 121.2133 estimate D2E/DX2 ! ! A8 A(1,3,7) 118.4683 estimate D2E/DX2 ! ! A9 A(6,3,7) 120.3131 estimate D2E/DX2 ! ! A10 A(2,4,8) 120.7109 estimate D2E/DX2 ! ! A11 A(2,4,9) 119.7187 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.5699 estimate D2E/DX2 ! ! A13 A(3,6,8) 120.8773 estimate D2E/DX2 ! ! A14 A(3,6,10) 119.6792 estimate D2E/DX2 ! ! A15 A(8,6,10) 119.4431 estimate D2E/DX2 ! ! A16 A(4,8,6) 118.1383 estimate D2E/DX2 ! ! A17 A(4,8,11) 120.9044 estimate D2E/DX2 ! ! A18 A(6,8,11) 120.9573 estimate D2E/DX2 ! ! A19 A(8,11,12) 120.4017 estimate D2E/DX2 ! ! A20 A(8,11,23) 120.4088 estimate D2E/DX2 ! ! A21 A(12,11,23) 119.1854 estimate D2E/DX2 ! ! A22 A(11,12,13) 120.3753 estimate D2E/DX2 ! ! A23 A(11,12,14) 120.497 estimate D2E/DX2 ! ! A24 A(13,12,14) 119.1257 estimate D2E/DX2 ! ! A25 A(12,13,15) 120.2358 estimate D2E/DX2 ! ! A26 A(12,13,16) 119.4298 estimate D2E/DX2 ! ! A27 A(15,13,16) 120.3342 estimate D2E/DX2 ! ! A28 A(12,14,17) 120.2519 estimate D2E/DX2 ! ! A29 A(12,14,18) 119.4747 estimate D2E/DX2 ! ! A30 A(17,14,18) 120.2734 estimate D2E/DX2 ! ! A31 A(13,15,19) 120.5304 estimate D2E/DX2 ! ! A32 A(13,15,20) 119.3889 estimate D2E/DX2 ! ! A33 A(19,15,20) 120.0767 estimate D2E/DX2 ! ! A34 A(14,17,19) 120.5082 estimate D2E/DX2 ! ! A35 A(14,17,21) 119.4048 estimate D2E/DX2 ! ! A36 A(19,17,21) 120.08 estimate D2E/DX2 ! ! A37 A(15,19,17) 119.3399 estimate D2E/DX2 ! ! A38 A(15,19,22) 120.3296 estimate D2E/DX2 ! ! A39 A(17,19,22) 120.3303 estimate D2E/DX2 ! ! A40 A(11,23,24) 120.318 estimate D2E/DX2 ! ! A41 A(11,23,25) 120.5341 estimate D2E/DX2 ! ! A42 A(24,23,25) 119.1457 estimate D2E/DX2 ! ! A43 A(23,24,26) 120.2197 estimate D2E/DX2 ! ! A44 A(23,24,27) 119.4384 estimate D2E/DX2 ! ! A45 A(26,24,27) 120.3417 estimate D2E/DX2 ! ! A46 A(23,25,28) 120.2443 estimate D2E/DX2 ! ! A47 A(23,25,29) 119.496 estimate D2E/DX2 ! ! A48 A(28,25,29) 120.2597 estimate D2E/DX2 ! ! A49 A(24,26,30) 120.5321 estimate D2E/DX2 ! ! A50 A(24,26,31) 119.3834 estimate D2E/DX2 ! ! A51 A(30,26,31) 120.0798 estimate D2E/DX2 ! ! A52 A(25,28,30) 120.5069 estimate D2E/DX2 ! ! A53 A(25,28,32) 119.3985 estimate D2E/DX2 ! ! A54 A(30,28,32) 120.089 estimate D2E/DX2 ! ! A55 A(26,30,28) 119.3433 estimate D2E/DX2 ! ! A56 A(26,30,33) 120.3252 estimate D2E/DX2 ! ! A57 A(28,30,33) 120.3314 estimate D2E/DX2 ! ! A58 A(1,34,49) 124.2746 estimate D2E/DX2 ! ! A59 A(1,34,53) 123.3371 estimate D2E/DX2 ! ! A60 A(49,34,53) 112.388 estimate D2E/DX2 ! ! A61 A(36,35,49) 113.5769 estimate D2E/DX2 ! ! A62 A(36,35,55) 104.8996 estimate D2E/DX2 ! ! A63 A(49,35,55) 141.5235 estimate D2E/DX2 ! ! A64 A(35,36,50) 113.4721 estimate D2E/DX2 ! ! A65 A(35,36,53) 104.5723 estimate D2E/DX2 ! ! A66 A(50,36,53) 141.9556 estimate D2E/DX2 ! ! A67 A(41,37,51) 132.6742 estimate D2E/DX2 ! ! A68 A(41,37,57) 119.8965 estimate D2E/DX2 ! ! A69 A(51,37,57) 107.4293 estimate D2E/DX2 ! ! A70 A(39,38,40) 125.3714 estimate D2E/DX2 ! ! A71 A(39,38,51) 108.0889 estimate D2E/DX2 ! ! A72 A(40,38,51) 126.5397 estimate D2E/DX2 ! ! A73 A(38,39,42) 133.6694 estimate D2E/DX2 ! ! A74 A(38,39,57) 106.1688 estimate D2E/DX2 ! ! A75 A(42,39,57) 120.1618 estimate D2E/DX2 ! ! A76 A(37,41,50) 122.9953 estimate D2E/DX2 ! ! A77 A(37,41,55) 124.1268 estimate D2E/DX2 ! ! A78 A(50,41,55) 112.8778 estimate D2E/DX2 ! ! A79 A(39,42,43) 115.6201 estimate D2E/DX2 ! ! A80 A(39,42,44) 129.3194 estimate D2E/DX2 ! ! A81 A(43,42,44) 115.0605 estimate D2E/DX2 ! ! A82 A(42,44,45) 119.8032 estimate D2E/DX2 ! ! A83 A(42,44,46) 123.117 estimate D2E/DX2 ! ! A84 A(45,44,46) 117.0798 estimate D2E/DX2 ! ! A85 A(34,49,35) 103.3627 estimate D2E/DX2 ! ! A86 A(36,50,41) 103.0108 estimate D2E/DX2 ! ! A87 A(37,51,38) 107.6861 estimate D2E/DX2 ! ! A88 A(37,51,52) 126.1738 estimate D2E/DX2 ! ! A89 A(38,51,52) 126.14 estimate D2E/DX2 ! ! A90 A(34,53,36) 106.1001 estimate D2E/DX2 ! ! A91 A(34,53,54) 126.5197 estimate D2E/DX2 ! ! A92 A(36,53,54) 127.3802 estimate D2E/DX2 ! ! A93 A(35,55,41) 105.7397 estimate D2E/DX2 ! ! A94 A(35,55,56) 127.7204 estimate D2E/DX2 ! ! A95 A(41,55,56) 126.5396 estimate D2E/DX2 ! ! A96 A(37,57,39) 110.6269 estimate D2E/DX2 ! ! A97 A(37,57,58) 122.2776 estimate D2E/DX2 ! ! A98 A(39,57,58) 127.0954 estimate D2E/DX2 ! ! A99 L(44,45,47,22,-1) 179.483 estimate D2E/DX2 ! ! A100 L(44,46,48,7,-1) 178.8334 estimate D2E/DX2 ! ! A101 L(44,45,47,22,-2) 180.0962 estimate D2E/DX2 ! ! A102 L(44,46,48,7,-2) 179.9984 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.3599 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.3826 estimate D2E/DX2 ! ! D3 D(34,1,2,4) 179.5965 estimate D2E/DX2 ! ! D4 D(34,1,2,5) 0.5738 estimate D2E/DX2 ! ! D5 D(2,1,3,6) -0.1348 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -179.3104 estimate D2E/DX2 ! ! D7 D(34,1,3,6) 179.9072 estimate D2E/DX2 ! ! D8 D(34,1,3,7) 0.7316 estimate D2E/DX2 ! ! D9 D(2,1,34,49) 179.9032 estimate D2E/DX2 ! ! D10 D(2,1,34,53) -0.2822 estimate D2E/DX2 ! ! D11 D(3,1,34,49) -0.1411 estimate D2E/DX2 ! ! D12 D(3,1,34,53) 179.6735 estimate D2E/DX2 ! ! D13 D(1,2,4,8) 0.5473 estimate D2E/DX2 ! ! D14 D(1,2,4,9) -179.2001 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 179.5997 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -0.1476 estimate D2E/DX2 ! ! D17 D(1,3,6,8) 0.4463 estimate D2E/DX2 ! ! D18 D(1,3,6,10) -179.3033 estimate D2E/DX2 ! ! D19 D(7,3,6,8) 179.6068 estimate D2E/DX2 ! ! D20 D(7,3,6,10) -0.1428 estimate D2E/DX2 ! ! D21 D(2,4,8,6) -0.2304 estimate D2E/DX2 ! ! D22 D(2,4,8,11) 179.8118 estimate D2E/DX2 ! ! D23 D(9,4,8,6) 179.5173 estimate D2E/DX2 ! ! D24 D(9,4,8,11) -0.4404 estimate D2E/DX2 ! ! D25 D(3,6,8,4) -0.2602 estimate D2E/DX2 ! ! D26 D(3,6,8,11) 179.6975 estimate D2E/DX2 ! ! D27 D(10,6,8,4) 179.49 estimate D2E/DX2 ! ! D28 D(10,6,8,11) -0.5523 estimate D2E/DX2 ! ! D29 D(4,8,11,12) -34.9837 estimate D2E/DX2 ! ! D30 D(4,8,11,23) 144.266 estimate D2E/DX2 ! ! D31 D(6,8,11,12) 145.0597 estimate D2E/DX2 ! ! D32 D(6,8,11,23) -35.6906 estimate D2E/DX2 ! ! D33 D(8,11,12,13) 134.4246 estimate D2E/DX2 ! ! D34 D(8,11,12,14) -46.085 estimate D2E/DX2 ! ! D35 D(23,11,12,13) -44.8342 estimate D2E/DX2 ! ! D36 D(23,11,12,14) 134.6562 estimate D2E/DX2 ! ! D37 D(8,11,23,24) 135.5422 estimate D2E/DX2 ! ! D38 D(8,11,23,25) -44.9972 estimate D2E/DX2 ! ! D39 D(12,11,23,24) -45.1991 estimate D2E/DX2 ! ! D40 D(12,11,23,25) 134.2616 estimate D2E/DX2 ! ! D41 D(11,12,13,15) 179.3294 estimate D2E/DX2 ! ! D42 D(11,12,13,16) -0.5024 estimate D2E/DX2 ! ! D43 D(14,12,13,15) -0.1679 estimate D2E/DX2 ! ! D44 D(14,12,13,16) -179.9997 estimate D2E/DX2 ! ! D45 D(11,12,14,17) 179.8524 estimate D2E/DX2 ! ! D46 D(11,12,14,18) -0.2486 estimate D2E/DX2 ! ! D47 D(13,12,14,17) -0.6508 estimate D2E/DX2 ! ! D48 D(13,12,14,18) 179.2482 estimate D2E/DX2 ! ! D49 D(12,13,15,19) 0.7476 estimate D2E/DX2 ! ! D50 D(12,13,15,20) -179.9794 estimate D2E/DX2 ! ! D51 D(16,13,15,19) -179.4221 estimate D2E/DX2 ! ! D52 D(16,13,15,20) -0.1491 estimate D2E/DX2 ! ! D53 D(12,14,17,19) 0.9014 estimate D2E/DX2 ! ! D54 D(12,14,17,21) 179.9346 estimate D2E/DX2 ! ! D55 D(18,14,17,19) -178.9968 estimate D2E/DX2 ! ! D56 D(18,14,17,21) 0.0364 estimate D2E/DX2 ! ! D57 D(13,15,19,17) -0.5021 estimate D2E/DX2 ! ! D58 D(13,15,19,22) 179.6444 estimate D2E/DX2 ! ! D59 D(20,15,19,17) -179.7701 estimate D2E/DX2 ! ! D60 D(20,15,19,22) 0.3763 estimate D2E/DX2 ! ! D61 D(14,17,19,15) -0.3222 estimate D2E/DX2 ! ! D62 D(14,17,19,22) 179.5314 estimate D2E/DX2 ! ! D63 D(21,17,19,15) -179.3489 estimate D2E/DX2 ! ! D64 D(21,17,19,22) 0.5047 estimate D2E/DX2 ! ! D65 D(11,23,24,26) 179.2423 estimate D2E/DX2 ! ! D66 D(11,23,24,27) -0.6131 estimate D2E/DX2 ! ! D67 D(25,23,24,26) -0.2258 estimate D2E/DX2 ! ! D68 D(25,23,24,27) 179.9188 estimate D2E/DX2 ! ! D69 D(11,23,25,28) 179.9356 estimate D2E/DX2 ! ! D70 D(11,23,25,29) -0.0441 estimate D2E/DX2 ! ! D71 D(24,23,25,28) -0.5975 estimate D2E/DX2 ! ! D72 D(24,23,25,29) 179.4229 estimate D2E/DX2 ! ! D73 D(23,24,26,30) 0.7752 estimate D2E/DX2 ! ! D74 D(23,24,26,31) 179.9916 estimate D2E/DX2 ! ! D75 D(27,24,26,30) -179.3707 estimate D2E/DX2 ! ! D76 D(27,24,26,31) -0.1543 estimate D2E/DX2 ! ! D77 D(23,25,28,30) 0.8827 estimate D2E/DX2 ! ! D78 D(23,25,28,32) -179.9738 estimate D2E/DX2 ! ! D79 D(29,25,28,30) -179.1378 estimate D2E/DX2 ! ! D80 D(29,25,28,32) 0.0057 estimate D2E/DX2 ! ! D81 D(24,26,30,28) -0.4944 estimate D2E/DX2 ! ! D82 D(24,26,30,33) 179.5714 estimate D2E/DX2 ! ! D83 D(31,26,30,28) -179.7053 estimate D2E/DX2 ! ! D84 D(31,26,30,33) 0.3605 estimate D2E/DX2 ! ! D85 D(25,28,30,26) -0.3345 estimate D2E/DX2 ! ! D86 D(25,28,30,33) 179.5997 estimate D2E/DX2 ! ! D87 D(32,28,30,26) -179.4721 estimate D2E/DX2 ! ! D88 D(32,28,30,33) 0.4622 estimate D2E/DX2 ! ! D89 D(1,34,49,35) 179.8386 estimate D2E/DX2 ! ! D90 D(53,34,49,35) 0.0061 estimate D2E/DX2 ! ! D91 D(1,34,53,36) -179.7966 estimate D2E/DX2 ! ! D92 D(1,34,53,54) 0.1338 estimate D2E/DX2 ! ! D93 D(49,34,53,36) 0.0377 estimate D2E/DX2 ! ! D94 D(49,34,53,54) 179.9681 estimate D2E/DX2 ! ! D95 D(49,35,36,50) -179.8713 estimate D2E/DX2 ! ! D96 D(49,35,36,53) 0.0729 estimate D2E/DX2 ! ! D97 D(55,35,36,50) 0.052 estimate D2E/DX2 ! ! D98 D(55,35,36,53) 179.9962 estimate D2E/DX2 ! ! D99 D(36,35,49,34) -0.0496 estimate D2E/DX2 ! ! D100 D(55,35,49,34) -179.9304 estimate D2E/DX2 ! ! D101 D(36,35,55,41) -0.0428 estimate D2E/DX2 ! ! D102 D(36,35,55,56) -179.8473 estimate D2E/DX2 ! ! D103 D(49,35,55,41) 179.8442 estimate D2E/DX2 ! ! D104 D(49,35,55,56) 0.0397 estimate D2E/DX2 ! ! D105 D(35,36,50,41) -0.0372 estimate D2E/DX2 ! ! D106 D(53,36,50,41) -179.9497 estimate D2E/DX2 ! ! D107 D(35,36,53,34) -0.063 estimate D2E/DX2 ! ! D108 D(35,36,53,54) -179.9926 estimate D2E/DX2 ! ! D109 D(50,36,53,34) 179.854 estimate D2E/DX2 ! ! D110 D(50,36,53,54) -0.0756 estimate D2E/DX2 ! ! D111 D(51,37,41,50) 179.381 estimate D2E/DX2 ! ! D112 D(51,37,41,55) -0.6539 estimate D2E/DX2 ! ! D113 D(57,37,41,50) -0.5725 estimate D2E/DX2 ! ! D114 D(57,37,41,55) 179.3926 estimate D2E/DX2 ! ! D115 D(41,37,51,38) -179.9551 estimate D2E/DX2 ! ! D116 D(41,37,51,52) -0.0506 estimate D2E/DX2 ! ! D117 D(57,37,51,38) 0.0026 estimate D2E/DX2 ! ! D118 D(57,37,51,52) 179.9071 estimate D2E/DX2 ! ! D119 D(41,37,57,39) 179.967 estimate D2E/DX2 ! ! D120 D(41,37,57,58) 0.0287 estimate D2E/DX2 ! ! D121 D(51,37,57,39) 0.0028 estimate D2E/DX2 ! ! D122 D(51,37,57,58) -179.9354 estimate D2E/DX2 ! ! D123 D(40,38,39,42) 0.1132 estimate D2E/DX2 ! ! D124 D(40,38,39,57) -179.9425 estimate D2E/DX2 ! ! D125 D(51,38,39,42) -179.9358 estimate D2E/DX2 ! ! D126 D(51,38,39,57) 0.0085 estimate D2E/DX2 ! ! D127 D(39,38,51,37) -0.007 estimate D2E/DX2 ! ! D128 D(39,38,51,52) -179.9115 estimate D2E/DX2 ! ! D129 D(40,38,51,37) 179.9433 estimate D2E/DX2 ! ! D130 D(40,38,51,52) 0.0388 estimate D2E/DX2 ! ! D131 D(38,39,42,43) -179.9874 estimate D2E/DX2 ! ! D132 D(38,39,42,44) 0.0345 estimate D2E/DX2 ! ! D133 D(57,39,42,43) 0.0745 estimate D2E/DX2 ! ! D134 D(57,39,42,44) -179.9037 estimate D2E/DX2 ! ! D135 D(38,39,57,37) -0.0071 estimate D2E/DX2 ! ! D136 D(38,39,57,58) 179.9275 estimate D2E/DX2 ! ! D137 D(42,39,57,37) 179.9464 estimate D2E/DX2 ! ! D138 D(42,39,57,58) -0.1191 estimate D2E/DX2 ! ! D139 D(37,41,50,36) 179.9764 estimate D2E/DX2 ! ! D140 D(55,41,50,36) 0.0078 estimate D2E/DX2 ! ! D141 D(37,41,55,35) -179.945 estimate D2E/DX2 ! ! D142 D(37,41,55,56) -0.1375 estimate D2E/DX2 ! ! D143 D(50,41,55,35) 0.0232 estimate D2E/DX2 ! ! D144 D(50,41,55,56) 179.8307 estimate D2E/DX2 ! ! D145 D(39,42,44,45) 179.9795 estimate D2E/DX2 ! ! D146 D(39,42,44,46) -0.0002 estimate D2E/DX2 ! ! D147 D(43,42,44,45) 0.0012 estimate D2E/DX2 ! ! D148 D(43,42,44,46) -179.9784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 323 maximum allowed number of steps= 348. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466808 -0.154155 -0.101486 2 6 0 2.102637 0.975760 0.436182 3 6 0 2.280043 -1.189932 -0.593071 4 6 0 3.484627 1.068255 0.489655 5 1 0 1.525160 1.801166 0.839096 6 6 0 3.659597 -1.099151 -0.551729 7 1 0 1.802527 -2.062049 -1.020733 8 6 0 4.292461 0.032179 -0.006218 9 1 0 3.947328 1.946188 0.921705 10 1 0 4.262075 -1.906840 -0.947679 11 7 0 5.698912 0.123738 0.042542 12 6 0 6.346142 1.381024 -0.132216 13 6 0 7.381816 1.769788 0.726578 14 6 0 5.962919 2.239690 -1.170745 15 6 0 8.021209 2.992106 0.544729 16 1 0 7.682107 1.109679 1.531199 17 6 0 6.596210 3.467367 -1.334805 18 1 0 5.170717 1.939273 -1.845888 19 6 0 7.630168 3.849847 -0.481757 20 1 0 8.821580 3.279214 1.217506 21 1 0 6.289357 4.120774 -2.143907 22 1 0 8.126585 4.803602 -0.616870 23 6 0 6.489493 -1.037397 0.283056 24 6 0 7.636992 -1.282223 -0.481610 25 6 0 6.136760 -1.941880 1.292795 26 6 0 8.415990 -2.408175 -0.234618 27 1 0 7.913446 -0.586574 -1.264561 28 6 0 6.912041 -3.074043 1.521484 29 1 0 5.255574 -1.753159 1.893905 30 6 0 8.056836 -3.312692 0.763060 31 1 0 9.301508 -2.584561 -0.834932 32 1 0 6.626115 -3.765269 2.306406 33 1 0 8.662261 -4.192217 0.947957 34 6 0 0.019606 -0.292157 -0.167387 35 6 0 -1.918208 -1.045071 -0.522988 36 6 0 -2.127297 0.186779 0.069423 37 6 0 -5.484949 -0.696188 -0.338425 38 6 0 -7.651781 -1.276986 -0.612989 39 6 0 -7.610199 -0.015557 0.009850 40 1 0 -8.548138 -1.814190 -0.874154 41 6 0 -4.057135 -0.575970 -0.288044 42 6 0 -8.604810 0.884853 0.461449 43 1 0 -8.237909 1.802563 0.912028 44 6 0 -9.973443 0.766621 0.413133 45 6 0 -10.793277 1.809315 0.934157 46 6 0 -10.636924 -0.363879 -0.139862 47 7 0 -11.450017 2.661026 1.359746 48 7 0 -11.155433 -1.292698 -0.594268 49 7 0 -0.613818 -1.356175 -0.675773 50 7 0 -3.431977 0.494449 0.223643 51 6 0 -6.339107 -1.697374 -0.827987 52 1 0 -6.035276 -2.624215 -1.288995 53 7 0 -0.864372 0.678287 0.300504 54 1 0 -0.619142 1.557984 0.722124 55 7 0 -3.176698 -1.542589 -0.756876 56 1 0 -3.422434 -2.424262 -1.176945 57 7 0 -6.266171 0.298624 0.157289 58 1 0 -5.877777 1.135744 0.567405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2966866 0.0235806 0.0223039 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3338.3050739133 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.05D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.55D-07 NBFU= 947 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61122308 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40154 -14.39420 -14.39394 -14.36333 -14.33829 Alpha occ. eigenvalues -- -14.32688 -14.32498 -14.31871 -10.27434 -10.26813 Alpha occ. eigenvalues -- -10.25339 -10.25219 -10.24690 -10.24630 -10.24422 Alpha occ. eigenvalues -- -10.24192 -10.23838 -10.23294 -10.23230 -10.22423 Alpha occ. eigenvalues -- -10.21912 -10.20698 -10.20260 -10.20253 -10.20198 Alpha occ. eigenvalues -- -10.19345 -10.19301 -10.19146 -10.19119 -10.19050 Alpha occ. eigenvalues -- -10.19049 -10.19033 -10.18973 -10.18928 -10.18884 Alpha occ. eigenvalues -- -10.18853 -10.18714 -10.18622 -1.07296 -1.03052 Alpha occ. eigenvalues -- -1.01726 -0.98753 -0.93242 -0.92996 -0.91545 Alpha occ. eigenvalues -- -0.89298 -0.88322 -0.87622 -0.86008 -0.85844 Alpha occ. eigenvalues -- -0.82038 -0.81137 -0.79252 -0.77939 -0.76792 Alpha occ. eigenvalues -- -0.76649 -0.76392 -0.75289 -0.73214 -0.70023 Alpha occ. eigenvalues -- -0.67027 -0.66124 -0.65524 -0.64493 -0.63604 Alpha occ. eigenvalues -- -0.63066 -0.62741 -0.62126 -0.62105 -0.61372 Alpha occ. eigenvalues -- -0.60644 -0.59093 -0.58639 -0.55905 -0.55417 Alpha occ. eigenvalues -- -0.54846 -0.52469 -0.51675 -0.50190 -0.50169 Alpha occ. eigenvalues -- -0.49964 -0.49543 -0.48525 -0.47992 -0.47320 Alpha occ. eigenvalues -- -0.47144 -0.47026 -0.46725 -0.46512 -0.45993 Alpha occ. eigenvalues -- -0.45139 -0.44864 -0.44420 -0.44104 -0.43953 Alpha occ. eigenvalues -- -0.43054 -0.43016 -0.41968 -0.41511 -0.40226 Alpha occ. eigenvalues -- -0.39754 -0.38949 -0.38856 -0.38196 -0.38049 Alpha occ. eigenvalues -- -0.37771 -0.37261 -0.37185 -0.36314 -0.36222 Alpha occ. eigenvalues -- -0.35752 -0.35565 -0.35396 -0.34443 -0.34332 Alpha occ. eigenvalues -- -0.33368 -0.32138 -0.29761 -0.29471 -0.29162 Alpha occ. eigenvalues -- -0.28668 -0.28132 -0.28081 -0.27102 -0.26979 Alpha occ. eigenvalues -- -0.25775 -0.22171 -0.19689 Alpha virt. eigenvalues -- -0.10710 -0.06658 -0.04607 -0.03924 -0.03470 Alpha virt. eigenvalues -- -0.02370 -0.02319 -0.02159 -0.01738 -0.01310 Alpha virt. eigenvalues -- -0.00925 -0.00751 -0.00166 0.00099 0.01219 Alpha virt. eigenvalues -- 0.01356 0.01564 0.02013 0.02108 0.02429 Alpha virt. eigenvalues -- 0.02613 0.02679 0.02833 0.02998 0.03353 Alpha virt. eigenvalues -- 0.03681 0.03759 0.03944 0.04338 0.04431 Alpha virt. eigenvalues -- 0.04699 0.04847 0.04908 0.05183 0.05299 Alpha virt. eigenvalues -- 0.05881 0.06146 0.06233 0.06519 0.06769 Alpha virt. eigenvalues -- 0.07085 0.07476 0.07561 0.07836 0.08102 Alpha virt. eigenvalues -- 0.08143 0.08307 0.08433 0.08562 0.08915 Alpha virt. eigenvalues -- 0.09308 0.09333 0.09448 0.09900 0.10334 Alpha virt. eigenvalues -- 0.10637 0.10732 0.10870 0.11078 0.11477 Alpha virt. eigenvalues -- 0.11580 0.11835 0.11902 0.11999 0.12140 Alpha virt. eigenvalues -- 0.12371 0.12619 0.12862 0.12999 0.13055 Alpha virt. eigenvalues -- 0.13138 0.13401 0.13698 0.13937 0.13996 Alpha virt. eigenvalues -- 0.14099 0.14452 0.14574 0.14861 0.14916 Alpha virt. eigenvalues -- 0.15060 0.15184 0.15421 0.15468 0.15735 Alpha virt. eigenvalues -- 0.15908 0.16195 0.16427 0.16539 0.16794 Alpha virt. eigenvalues -- 0.16958 0.17059 0.17388 0.17634 0.17911 Alpha virt. eigenvalues -- 0.18013 0.18092 0.18305 0.18550 0.18647 Alpha virt. eigenvalues -- 0.18819 0.19188 0.19414 0.19504 0.19588 Alpha virt. eigenvalues -- 0.19830 0.19857 0.19951 0.19993 0.20314 Alpha virt. eigenvalues -- 0.20400 0.20475 0.20714 0.20830 0.21186 Alpha virt. eigenvalues -- 0.21287 0.21446 0.21594 0.21676 0.21882 Alpha virt. eigenvalues -- 0.21979 0.22323 0.22422 0.22624 0.22800 Alpha virt. eigenvalues -- 0.22964 0.23043 0.23175 0.23432 0.23670 Alpha virt. eigenvalues -- 0.23956 0.24159 0.24251 0.24461 0.24596 Alpha virt. eigenvalues -- 0.24761 0.24847 0.25029 0.25170 0.25355 Alpha virt. eigenvalues -- 0.25402 0.25616 0.25867 0.26158 0.26246 Alpha virt. eigenvalues -- 0.26456 0.26604 0.26672 0.26774 0.26905 Alpha virt. eigenvalues -- 0.27244 0.27487 0.27579 0.27742 0.27882 Alpha virt. eigenvalues -- 0.28172 0.28348 0.28423 0.28699 0.29068 Alpha virt. eigenvalues -- 0.29205 0.29320 0.29474 0.29785 0.29830 Alpha virt. eigenvalues -- 0.30035 0.30391 0.30636 0.30893 0.30918 Alpha virt. eigenvalues -- 0.30967 0.31231 0.31570 0.31945 0.32145 Alpha virt. eigenvalues -- 0.32431 0.32695 0.32955 0.33169 0.33571 Alpha virt. eigenvalues -- 0.33694 0.34059 0.34349 0.34683 0.34784 Alpha virt. eigenvalues -- 0.34976 0.35455 0.35737 0.36452 0.36861 Alpha virt. eigenvalues -- 0.37063 0.37667 0.37878 0.38172 0.38397 Alpha virt. eigenvalues -- 0.38743 0.39127 0.39416 0.39967 0.40496 Alpha virt. eigenvalues -- 0.41153 0.41480 0.41888 0.42391 0.42835 Alpha virt. eigenvalues -- 0.43024 0.43819 0.44660 0.44950 0.46113 Alpha virt. eigenvalues -- 0.46913 0.47099 0.47584 0.48078 0.48314 Alpha virt. eigenvalues -- 0.49791 0.50044 0.51325 0.51489 0.52068 Alpha virt. eigenvalues -- 0.52167 0.52345 0.52756 0.52999 0.53214 Alpha virt. eigenvalues -- 0.53682 0.54123 0.54694 0.54839 0.55015 Alpha virt. eigenvalues -- 0.55170 0.55404 0.55842 0.56040 0.56202 Alpha virt. eigenvalues -- 0.56686 0.57331 0.57750 0.57931 0.58329 Alpha virt. eigenvalues -- 0.58761 0.59118 0.59819 0.60050 0.60353 Alpha virt. eigenvalues -- 0.60713 0.61160 0.61503 0.61657 0.62044 Alpha virt. eigenvalues -- 0.62164 0.62457 0.62698 0.62912 0.63433 Alpha virt. eigenvalues -- 0.63697 0.64171 0.64281 0.64465 0.64553 Alpha virt. eigenvalues -- 0.65062 0.65301 0.65551 0.65758 0.66169 Alpha virt. eigenvalues -- 0.66459 0.66897 0.67131 0.67394 0.67658 Alpha virt. eigenvalues -- 0.67892 0.68876 0.69133 0.69357 0.69514 Alpha virt. eigenvalues -- 0.69763 0.70186 0.70222 0.70424 0.70889 Alpha virt. eigenvalues -- 0.71081 0.71391 0.71808 0.72114 0.72654 Alpha virt. eigenvalues -- 0.73040 0.73393 0.73822 0.73880 0.74351 Alpha virt. eigenvalues -- 0.74628 0.75125 0.75530 0.75986 0.76155 Alpha virt. eigenvalues -- 0.76263 0.76643 0.76911 0.76973 0.77451 Alpha virt. eigenvalues -- 0.77891 0.78922 0.79188 0.79499 0.79962 Alpha virt. eigenvalues -- 0.80186 0.80705 0.81020 0.81501 0.81873 Alpha virt. eigenvalues -- 0.82173 0.82507 0.82816 0.83290 0.83488 Alpha virt. eigenvalues -- 0.83734 0.83939 0.84440 0.84721 0.84751 Alpha virt. eigenvalues -- 0.85040 0.85383 0.85865 0.86785 0.87167 Alpha virt. eigenvalues -- 0.87448 0.87758 0.88052 0.88191 0.88775 Alpha virt. eigenvalues -- 0.89126 0.89259 0.89600 0.90301 0.90625 Alpha virt. eigenvalues -- 0.90760 0.91000 0.91259 0.91609 0.91845 Alpha virt. eigenvalues -- 0.92729 0.92878 0.93205 0.93427 0.93648 Alpha virt. eigenvalues -- 0.93954 0.94162 0.94678 0.94989 0.95503 Alpha virt. eigenvalues -- 0.96214 0.96452 0.96860 0.97222 0.98149 Alpha virt. eigenvalues -- 0.98605 0.99272 0.99563 0.99705 1.00085 Alpha virt. eigenvalues -- 1.00597 1.01633 1.01903 1.02098 1.02248 Alpha virt. eigenvalues -- 1.02710 1.02986 1.03637 1.03837 1.03961 Alpha virt. eigenvalues -- 1.04674 1.05050 1.05299 1.05787 1.06007 Alpha virt. eigenvalues -- 1.06188 1.06458 1.06707 1.07569 1.07839 Alpha virt. eigenvalues -- 1.08739 1.09281 1.09450 1.09501 1.10107 Alpha virt. eigenvalues -- 1.10619 1.10963 1.11614 1.11733 1.12111 Alpha virt. eigenvalues -- 1.12330 1.13438 1.13577 1.13736 1.14329 Alpha virt. eigenvalues -- 1.14795 1.14950 1.15225 1.16089 1.16267 Alpha virt. eigenvalues -- 1.17248 1.19260 1.20246 1.20639 1.21931 Alpha virt. eigenvalues -- 1.23861 1.24108 1.24823 1.25259 1.25533 Alpha virt. eigenvalues -- 1.27270 1.27692 1.28853 1.29362 1.29791 Alpha virt. eigenvalues -- 1.30439 1.30842 1.32258 1.33250 1.35258 Alpha virt. eigenvalues -- 1.36065 1.37338 1.37425 1.38873 1.42472 Alpha virt. eigenvalues -- 1.42810 1.44433 1.45793 1.46936 1.47796 Alpha virt. eigenvalues -- 1.48891 1.49704 1.49773 1.49853 1.50129 Alpha virt. eigenvalues -- 1.50379 1.50874 1.51424 1.51499 1.51578 Alpha virt. eigenvalues -- 1.51970 1.52580 1.53104 1.53724 1.54115 Alpha virt. eigenvalues -- 1.54388 1.55313 1.55686 1.55884 1.56107 Alpha virt. eigenvalues -- 1.56222 1.56513 1.56862 1.57533 1.58276 Alpha virt. eigenvalues -- 1.59547 1.59988 1.60428 1.60635 1.61676 Alpha virt. eigenvalues -- 1.62448 1.63050 1.63681 1.64184 1.64659 Alpha virt. eigenvalues -- 1.65476 1.65923 1.66379 1.66863 1.67162 Alpha virt. eigenvalues -- 1.67637 1.68095 1.68604 1.69078 1.69940 Alpha virt. eigenvalues -- 1.70138 1.70914 1.71017 1.71377 1.72903 Alpha virt. eigenvalues -- 1.73261 1.73577 1.73752 1.73875 1.74029 Alpha virt. eigenvalues -- 1.74161 1.77262 1.77589 1.77661 1.77881 Alpha virt. eigenvalues -- 1.78463 1.79619 1.81522 1.81748 1.81830 Alpha virt. eigenvalues -- 1.82034 1.82340 1.82751 1.83439 1.84453 Alpha virt. eigenvalues -- 1.84557 1.85164 1.85838 1.87141 1.87191 Alpha virt. eigenvalues -- 1.87980 1.88657 1.90466 1.90618 1.91211 Alpha virt. eigenvalues -- 1.91753 1.92130 1.93015 1.93773 1.93810 Alpha virt. eigenvalues -- 1.93974 1.94522 1.94779 1.95078 1.95373 Alpha virt. eigenvalues -- 1.96087 1.96694 1.96873 1.97211 1.97416 Alpha virt. eigenvalues -- 1.97959 1.99045 1.99216 1.99835 2.00469 Alpha virt. eigenvalues -- 2.00820 2.00964 2.02127 2.03367 2.03955 Alpha virt. eigenvalues -- 2.04656 2.05626 2.05894 2.06836 2.07008 Alpha virt. eigenvalues -- 2.07598 2.07947 2.07988 2.08649 2.08793 Alpha virt. eigenvalues -- 2.08941 2.09933 2.11043 2.11386 2.11553 Alpha virt. eigenvalues -- 2.11629 2.11788 2.12332 2.13460 2.13686 Alpha virt. eigenvalues -- 2.13758 2.14784 2.16623 2.17490 2.21937 Alpha virt. eigenvalues -- 2.22107 2.22656 2.24675 2.26014 2.26783 Alpha virt. eigenvalues -- 2.28085 2.28953 2.29158 2.29863 2.30459 Alpha virt. eigenvalues -- 2.31726 2.32547 2.33356 2.33690 2.36328 Alpha virt. eigenvalues -- 2.37392 2.38347 2.38717 2.39522 2.39948 Alpha virt. eigenvalues -- 2.40283 2.41123 2.41522 2.41561 2.41965 Alpha virt. eigenvalues -- 2.42645 2.43170 2.44101 2.47441 2.47607 Alpha virt. eigenvalues -- 2.48965 2.49140 2.50037 2.51416 2.54395 Alpha virt. eigenvalues -- 2.54651 2.55762 2.56105 2.58810 2.59022 Alpha virt. eigenvalues -- 2.61050 2.61352 2.61978 2.62696 2.63063 Alpha virt. eigenvalues -- 2.63843 2.64551 2.64650 2.65009 2.65537 Alpha virt. eigenvalues -- 2.66137 2.68428 2.69368 2.69583 2.69831 Alpha virt. eigenvalues -- 2.70297 2.70618 2.71026 2.71109 2.71402 Alpha virt. eigenvalues -- 2.71754 2.72344 2.72706 2.73042 2.73733 Alpha virt. eigenvalues -- 2.74056 2.74099 2.74814 2.75087 2.75691 Alpha virt. eigenvalues -- 2.75714 2.76011 2.76523 2.77065 2.77707 Alpha virt. eigenvalues -- 2.78214 2.78387 2.79189 2.80101 2.80439 Alpha virt. eigenvalues -- 2.81046 2.81434 2.81800 2.82399 2.82928 Alpha virt. eigenvalues -- 2.83117 2.83183 2.84077 2.85219 2.85859 Alpha virt. eigenvalues -- 2.86140 2.86452 2.86553 2.86580 2.87495 Alpha virt. eigenvalues -- 2.88729 2.90205 2.90306 2.90378 2.91308 Alpha virt. eigenvalues -- 2.92233 2.92844 2.93067 2.94283 2.94329 Alpha virt. eigenvalues -- 2.94637 2.94866 2.94940 2.95364 2.95839 Alpha virt. eigenvalues -- 2.96696 2.97041 2.97563 2.98617 2.99296 Alpha virt. eigenvalues -- 2.99554 3.00272 3.00421 3.00576 3.00964 Alpha virt. eigenvalues -- 3.02967 3.05298 3.06415 3.08470 3.09359 Alpha virt. eigenvalues -- 3.11007 3.11192 3.11563 3.12013 3.14117 Alpha virt. eigenvalues -- 3.15840 3.16332 3.18023 3.19002 3.19993 Alpha virt. eigenvalues -- 3.21952 3.24290 3.24604 3.26614 3.27445 Alpha virt. eigenvalues -- 3.30649 3.31293 3.35184 3.36393 3.37155 Alpha virt. eigenvalues -- 3.37426 3.38103 3.38409 3.39986 3.41765 Alpha virt. eigenvalues -- 3.45394 3.46567 3.47143 3.47754 3.49521 Alpha virt. eigenvalues -- 3.50715 3.51750 3.52050 3.52631 3.53316 Alpha virt. eigenvalues -- 3.55119 3.56544 3.57026 3.60137 3.61721 Alpha virt. eigenvalues -- 3.62994 3.64855 3.65345 3.67803 3.71451 Alpha virt. eigenvalues -- 3.76537 3.81848 3.84419 3.85149 3.85659 Alpha virt. eigenvalues -- 3.86485 3.87011 3.89154 3.90270 3.94476 Alpha virt. eigenvalues -- 3.94930 3.96665 3.97950 3.98418 3.98740 Alpha virt. eigenvalues -- 3.98835 4.00787 4.02635 4.02853 4.03577 Alpha virt. eigenvalues -- 4.04635 4.06641 4.08712 4.10799 4.12861 Alpha virt. eigenvalues -- 4.14049 4.15494 4.15524 4.17054 4.17501 Alpha virt. eigenvalues -- 4.18263 4.22628 4.28683 4.50289 4.56922 Alpha virt. eigenvalues -- 4.58977 4.60231 4.61744 4.80548 4.84305 Alpha virt. eigenvalues -- 4.84410 4.85450 4.89990 4.94489 4.96746 Alpha virt. eigenvalues -- 5.02516 5.06156 5.14221 5.19851 5.28709 Alpha virt. eigenvalues -- 5.31726 23.57499 23.60545 23.66890 23.69031 Alpha virt. eigenvalues -- 23.77191 23.83899 23.88145 23.90101 23.94181 Alpha virt. eigenvalues -- 23.94543 23.94938 23.95497 23.96022 23.98019 Alpha virt. eigenvalues -- 23.98419 24.01292 24.02057 24.05847 24.05963 Alpha virt. eigenvalues -- 24.06685 24.08606 24.08872 24.09842 24.11483 Alpha virt. eigenvalues -- 24.15351 24.17689 24.18544 24.18877 24.40146 Alpha virt. eigenvalues -- 24.51070 35.56723 35.63459 35.64663 35.65624 Alpha virt. eigenvalues -- 35.74908 35.77046 35.86985 35.89875 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.734174 2 C -0.499981 3 C -0.589065 4 C -0.089059 5 H 0.086912 6 C -0.143451 7 H 0.146258 8 C -0.601066 9 H 0.142141 10 H 0.144734 11 N 0.830316 12 C -0.714035 13 C 0.425706 14 C 0.187921 15 C -0.388889 16 H 0.135019 17 C -0.384541 18 H 0.136878 19 C -0.012148 20 H 0.129842 21 H 0.129097 22 H 0.127498 23 C -0.698209 24 C 0.406440 25 C 0.198677 26 C -0.387381 27 H 0.134083 28 C -0.377169 29 H 0.136772 30 C -0.018192 31 H 0.129658 32 H 0.129161 33 H 0.127402 34 C -0.201399 35 C 0.620741 36 C 0.472384 37 C -0.157032 38 C -0.079911 39 C 0.477439 40 H 0.167625 41 C -0.332518 42 C -0.074562 43 H 0.134910 44 C 2.006410 45 C -0.834205 46 C -1.402570 47 N -0.201807 48 N -0.185433 49 N -0.090610 50 N -0.147020 51 C -0.300748 52 H 0.116023 53 N -0.235658 54 H 0.278805 55 N -0.288119 56 H 0.294160 57 N -0.059547 58 H 0.307140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.734174 2 C -0.413069 3 C -0.442807 4 C 0.053082 6 C 0.001282 8 C -0.601066 11 N 0.830316 12 C -0.714035 13 C 0.560724 14 C 0.324799 15 C -0.259047 17 C -0.255444 19 C 0.115350 23 C -0.698209 24 C 0.540523 25 C 0.335448 26 C -0.257722 28 C -0.248008 30 C 0.109210 34 C -0.201399 35 C 0.620741 36 C 0.472384 37 C -0.157032 38 C 0.087714 39 C 0.477439 41 C -0.332518 42 C 0.060348 44 C 2.006410 45 C -0.834205 46 C -1.402570 47 N -0.201807 48 N -0.185433 49 N -0.090610 50 N -0.147020 51 C -0.184725 53 N 0.043147 55 N 0.006041 57 N 0.247593 Electronic spatial extent (au): = 43244.2977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9092 Y= -0.3363 Z= -0.2079 Tot= 12.9152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -356.4300 YY= -211.9445 ZZ= -220.5401 XY= 17.8295 XZ= 9.8941 YZ= -2.0885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4584 YY= 51.0270 ZZ= 42.4314 XY= 17.8295 XZ= 9.8941 YZ= -2.0885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2374.4535 YYY= -30.2700 ZZZ= -2.8459 XYY= 174.1206 XXY= -187.2374 XXZ= -95.8776 XZZ= 49.1145 YZZ= -9.1019 YYZ= -19.8506 XYZ= 27.7047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82746.7685 YYYY= -4147.5585 ZZZZ= -937.1270 XXXY= 2130.2020 XXXZ= 1236.8934 YYYX= 462.9290 YYYZ= -106.0098 ZZZX= 45.8208 ZZZY= -30.4472 XXYY= -11075.2939 XXZZ= -10083.2150 YYZZ= -832.1194 XXYZ= -713.1153 YYXZ= 235.9809 ZZXY= 102.9395 N-N= 3.338305073913D+03 E-N=-1.037859507744D+04 KE= 1.586915171570D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037988 -0.000033306 -0.000037252 2 6 -0.000622588 0.000176086 0.000107320 3 6 -0.000602681 -0.000047932 -0.000034265 4 6 0.000682991 0.000030550 0.000057735 5 1 0.000012978 0.000054342 0.000056316 6 6 0.000646226 0.000036759 -0.000006184 7 1 0.000330191 -0.000226113 -0.000136052 8 6 0.000004633 -0.000003524 0.000001291 9 1 -0.000053990 0.000152244 0.000005276 10 1 0.000001488 -0.000143398 -0.000023107 11 7 -0.000057474 -0.000017864 -0.000015555 12 6 -0.000025657 0.000015272 -0.000009526 13 6 -0.000275326 -0.000533785 0.000041201 14 6 -0.000255354 -0.000519580 0.000104863 15 6 0.000456340 0.000176787 0.000440568 16 1 0.000126335 -0.000019633 0.000078747 17 6 -0.000226638 0.000318127 -0.000512082 18 1 -0.000089664 0.000060602 -0.000087482 19 6 0.000292558 0.000546397 -0.000067175 20 1 0.000018024 0.000024983 0.000023344 21 1 0.000013669 0.000021933 -0.000034324 22 1 0.000013974 0.000018886 -0.000002445 23 6 -0.000021074 -0.000003407 0.000024223 24 6 -0.000332163 0.000481008 -0.000068955 25 6 -0.000327077 0.000470745 -0.000140363 26 6 0.000511561 -0.000113601 -0.000396371 27 1 0.000132573 0.000034375 -0.000065099 28 6 -0.000223044 -0.000341071 0.000490513 29 1 -0.000088839 -0.000072187 0.000079263 30 6 0.000361894 -0.000499145 0.000107302 31 1 0.000021906 -0.000023539 -0.000023124 32 1 0.000010549 -0.000025410 0.000035956 33 1 0.000010716 -0.000021905 0.000001987 34 6 0.000949226 -0.000033155 -0.000019952 35 6 -0.000974843 0.000688512 0.000320278 36 6 0.000910136 -0.000683588 -0.000327205 37 6 0.000105771 -0.000365312 -0.000184740 38 6 -0.000793464 0.000373359 0.000194097 39 6 -0.000702556 -0.000212473 -0.000111643 40 1 -0.000028499 -0.000103562 -0.000053548 41 6 -0.001010823 0.000143699 0.000074360 42 6 0.000390431 0.000106087 0.000048390 43 1 0.000051016 0.000103933 0.000049318 44 6 -0.000294698 -0.000355546 -0.000173216 45 6 0.000439747 -0.000666480 -0.000335005 46 6 0.000230779 0.000596995 0.000291536 47 7 -0.000537894 0.000723948 0.000359628 48 7 -0.000410113 -0.000504524 -0.000247427 49 7 -0.000184923 0.000182409 0.000097706 50 7 0.000299536 -0.000464849 -0.000234915 51 6 0.000786686 -0.000257145 -0.000135699 52 1 0.000026100 -0.000069245 -0.000029551 53 7 -0.000134434 0.000075436 0.000047141 54 1 0.000300292 0.000346227 0.000160492 55 7 0.000198532 0.000068484 0.000038537 56 1 -0.000311530 -0.000332269 -0.000158196 57 7 0.000495959 0.000218328 0.000109578 58 1 -0.000285456 0.000447030 0.000223494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010823 RMS 0.000319333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167557 RMS 0.000265491 Search for a local minimum. Step number 1 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01358 0.01359 0.01363 0.01427 0.01556 Eigenvalues --- 0.01642 0.01758 0.01814 0.01862 0.01862 Eigenvalues --- 0.01882 0.01883 0.01890 0.01899 0.01913 Eigenvalues --- 0.01921 0.01943 0.02005 0.02022 0.02027 Eigenvalues --- 0.02049 0.02065 0.02086 0.02093 0.02094 Eigenvalues --- 0.02094 0.02100 0.02113 0.02132 0.02135 Eigenvalues --- 0.02136 0.02146 0.02147 0.02152 0.02153 Eigenvalues --- 0.02156 0.02159 0.02171 0.02171 0.02172 Eigenvalues --- 0.02173 0.02181 0.02181 0.02189 0.02189 Eigenvalues --- 0.02190 0.02191 0.02192 0.02209 0.02251 Eigenvalues --- 0.02340 0.02425 0.02425 0.04910 0.04910 Eigenvalues --- 0.04911 0.04911 0.15998 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22806 0.22951 Eigenvalues --- 0.23477 0.23477 0.23547 0.23733 0.23924 Eigenvalues --- 0.24000 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35256 0.35403 0.35478 0.35483 0.35483 Eigenvalues --- 0.35484 0.35555 0.35557 0.35592 0.35604 Eigenvalues --- 0.35608 0.35610 0.35677 0.35709 0.35711 Eigenvalues --- 0.36136 0.36341 0.37564 0.39146 0.40455 Eigenvalues --- 0.40548 0.41240 0.41522 0.41692 0.41707 Eigenvalues --- 0.41737 0.41954 0.41976 0.41984 0.42058 Eigenvalues --- 0.42238 0.42248 0.43130 0.43765 0.43960 Eigenvalues --- 0.44807 0.44813 0.44998 0.45824 0.45838 Eigenvalues --- 0.45996 0.46090 0.46150 0.46158 0.46466 Eigenvalues --- 0.46536 0.46672 0.46766 0.46772 0.47053 Eigenvalues --- 0.47103 0.47114 0.47201 0.48294 0.48405 Eigenvalues --- 0.50107 0.51452 0.53330 0.53620 0.55071 Eigenvalues --- 0.55641 1.29953 1.30010 RFO step: Lambda=-6.67503734D-05 EMin= 1.35777435D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00679223 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65241 0.00033 0.00000 0.00076 0.00076 2.65317 R2 2.65629 0.00051 0.00000 0.00117 0.00117 2.65746 R3 2.75004 0.00048 0.00000 0.00128 0.00128 2.75132 R4 2.61938 0.00064 0.00000 0.00133 0.00133 2.62071 R5 2.05026 0.00006 0.00000 0.00016 0.00016 2.05041 R6 2.61379 0.00069 0.00000 0.00143 0.00143 2.61521 R7 2.04537 0.00009 0.00000 0.00025 0.00025 2.04562 R8 2.65366 0.00010 0.00000 0.00019 0.00019 2.65385 R9 2.04538 0.00010 0.00000 0.00029 0.00029 2.04567 R10 2.65774 0.00011 0.00000 0.00022 0.00022 2.65796 R11 2.04590 0.00012 0.00000 0.00033 0.00033 2.04623 R12 2.66503 0.00005 0.00000 0.00011 0.00011 2.66513 R13 2.69259 0.00013 0.00000 0.00030 0.00030 2.69289 R14 2.69317 0.00013 0.00000 0.00030 0.00030 2.69348 R15 2.64648 0.00022 0.00000 0.00045 0.00045 2.64694 R16 2.64744 0.00019 0.00000 0.00038 0.00038 2.64782 R17 2.62934 0.00065 0.00000 0.00139 0.00139 2.63073 R18 2.04696 0.00011 0.00000 0.00030 0.00030 2.04726 R19 2.62880 0.00060 0.00000 0.00128 0.00128 2.63008 R20 2.04724 0.00010 0.00000 0.00029 0.00029 2.04753 R21 2.63365 0.00059 0.00000 0.00132 0.00132 2.63497 R22 2.04898 0.00003 0.00000 0.00010 0.00010 2.04908 R23 2.63415 0.00062 0.00000 0.00137 0.00137 2.63552 R24 2.04906 0.00004 0.00000 0.00010 0.00010 2.04916 R25 2.04783 0.00002 0.00000 0.00007 0.00007 2.04790 R26 2.64657 0.00024 0.00000 0.00048 0.00048 2.64704 R27 2.64702 0.00019 0.00000 0.00037 0.00037 2.64740 R28 2.62910 0.00065 0.00000 0.00138 0.00138 2.63049 R29 2.04699 0.00010 0.00000 0.00029 0.00029 2.04728 R30 2.62879 0.00060 0.00000 0.00127 0.00127 2.63007 R31 2.04705 0.00010 0.00000 0.00029 0.00029 2.04734 R32 2.63378 0.00060 0.00000 0.00132 0.00132 2.63510 R33 2.04896 0.00004 0.00000 0.00010 0.00010 2.04906 R34 2.63393 0.00062 0.00000 0.00136 0.00136 2.63529 R35 2.04898 0.00004 0.00000 0.00011 0.00011 2.04909 R36 2.04780 0.00002 0.00000 0.00007 0.00007 2.04786 R37 2.52956 0.00048 0.00000 0.00094 0.00094 2.53050 R38 2.63351 0.00033 0.00000 0.00083 0.00083 2.63433 R39 2.61310 -0.00077 0.00000 -0.00185 -0.00185 2.61126 R40 2.55047 0.00072 0.00000 0.00128 0.00128 2.55175 R41 2.59521 0.00064 0.00000 0.00122 0.00122 2.59643 R42 2.54982 0.00068 0.00000 0.00121 0.00121 2.55103 R43 2.59792 0.00072 0.00000 0.00138 0.00138 2.59930 R44 2.70940 0.00052 0.00000 0.00129 0.00129 2.71069 R45 2.65345 0.00011 0.00000 0.00022 0.00022 2.65368 R46 2.56731 0.00088 0.00000 0.00172 0.00172 2.56903 R47 2.65966 -0.00010 0.00000 -0.00027 -0.00027 2.65939 R48 2.03552 0.00009 0.00000 0.00024 0.00024 2.03576 R49 2.63619 0.00080 0.00000 0.00163 0.00163 2.63782 R50 2.67510 0.00009 0.00000 0.00021 0.00021 2.67531 R51 2.62315 0.00089 0.00000 0.00193 0.00193 2.62508 R52 2.53424 0.00032 0.00000 0.00066 0.00066 2.53490 R53 2.62483 0.00027 0.00000 0.00066 0.00066 2.62550 R54 2.05262 0.00012 0.00000 0.00035 0.00035 2.05297 R55 2.59758 0.00059 0.00000 0.00118 0.00118 2.59876 R56 2.69298 0.00011 0.00000 0.00026 0.00026 2.69323 R57 2.68849 -0.00001 0.00000 -0.00001 -0.00001 2.68848 R58 2.18576 0.00097 0.00000 0.00075 0.00075 2.18650 R59 2.18592 0.00069 0.00000 0.00053 0.00053 2.18645 R60 2.03869 0.00008 0.00000 0.00022 0.00022 2.03892 R61 1.90081 0.00044 0.00000 0.00095 0.00095 1.90176 R62 1.90309 0.00043 0.00000 0.00093 0.00093 1.90402 R63 1.90836 0.00035 0.00000 0.00076 0.00076 1.90912 A1 2.05452 -0.00015 0.00000 -0.00051 -0.00051 2.05401 A2 2.14621 -0.00060 0.00000 -0.00243 -0.00243 2.14377 A3 2.08246 0.00075 0.00000 0.00294 0.00294 2.08540 A4 2.11782 0.00009 0.00000 0.00043 0.00043 2.11825 A5 2.11015 0.00001 0.00000 0.00011 0.00011 2.11026 A6 2.05509 -0.00010 0.00000 -0.00054 -0.00054 2.05456 A7 2.11557 -0.00005 0.00000 -0.00015 -0.00015 2.11543 A8 2.06766 0.00045 0.00000 0.00271 0.00271 2.07037 A9 2.09986 -0.00040 0.00000 -0.00256 -0.00256 2.09730 A10 2.10680 0.00000 0.00000 -0.00011 -0.00011 2.10669 A11 2.08949 -0.00011 0.00000 -0.00064 -0.00064 2.08884 A12 2.08689 0.00011 0.00000 0.00075 0.00075 2.08764 A13 2.10971 0.00008 0.00000 0.00032 0.00032 2.11003 A14 2.08880 -0.00012 0.00000 -0.00065 -0.00065 2.08815 A15 2.08468 0.00004 0.00000 0.00032 0.00032 2.08500 A16 2.06190 0.00003 0.00000 0.00002 0.00002 2.06192 A17 2.11018 0.00000 0.00000 0.00004 0.00004 2.11022 A18 2.11110 -0.00003 0.00000 -0.00006 -0.00006 2.11104 A19 2.10141 -0.00003 0.00000 -0.00013 -0.00013 2.10128 A20 2.10153 -0.00007 0.00000 -0.00028 -0.00028 2.10125 A21 2.08018 0.00010 0.00000 0.00041 0.00041 2.08058 A22 2.10095 0.00001 0.00000 0.00014 0.00014 2.10108 A23 2.10307 -0.00009 0.00000 -0.00029 -0.00029 2.10278 A24 2.07914 0.00008 0.00000 0.00016 0.00016 2.07929 A25 2.09851 0.00005 0.00000 0.00013 0.00013 2.09864 A26 2.08444 0.00008 0.00000 0.00056 0.00056 2.08500 A27 2.10023 -0.00012 0.00000 -0.00069 -0.00069 2.09954 A28 2.09879 0.00006 0.00000 0.00017 0.00017 2.09896 A29 2.08523 0.00006 0.00000 0.00047 0.00047 2.08570 A30 2.09917 -0.00012 0.00000 -0.00065 -0.00065 2.09852 A31 2.10365 -0.00006 0.00000 -0.00014 -0.00014 2.10351 A32 2.08373 0.00004 0.00000 0.00015 0.00015 2.08388 A33 2.09573 0.00002 0.00000 0.00000 0.00000 2.09573 A34 2.10326 -0.00005 0.00000 -0.00013 -0.00013 2.10314 A35 2.08401 0.00004 0.00000 0.00016 0.00016 2.08417 A36 2.09579 0.00001 0.00000 -0.00003 -0.00003 2.09576 A37 2.08287 -0.00008 0.00000 -0.00017 -0.00017 2.08271 A38 2.10015 0.00004 0.00000 0.00007 0.00007 2.10021 A39 2.10016 0.00004 0.00000 0.00010 0.00010 2.10026 A40 2.09995 0.00004 0.00000 0.00023 0.00023 2.10018 A41 2.10372 -0.00011 0.00000 -0.00037 -0.00037 2.10335 A42 2.07948 0.00007 0.00000 0.00014 0.00014 2.07963 A43 2.09823 0.00005 0.00000 0.00014 0.00014 2.09837 A44 2.08459 0.00008 0.00000 0.00057 0.00057 2.08517 A45 2.10036 -0.00013 0.00000 -0.00071 -0.00071 2.09965 A46 2.09866 0.00006 0.00000 0.00017 0.00017 2.09883 A47 2.08560 0.00006 0.00000 0.00046 0.00046 2.08606 A48 2.09893 -0.00012 0.00000 -0.00064 -0.00064 2.09829 A49 2.10368 -0.00006 0.00000 -0.00014 -0.00014 2.10354 A50 2.08363 0.00004 0.00000 0.00014 0.00014 2.08377 A51 2.09579 0.00002 0.00000 0.00001 0.00001 2.09580 A52 2.10324 -0.00004 0.00000 -0.00012 -0.00012 2.10313 A53 2.08390 0.00004 0.00000 0.00016 0.00016 2.08406 A54 2.09595 0.00001 0.00000 -0.00004 -0.00004 2.09591 A55 2.08293 -0.00008 0.00000 -0.00017 -0.00017 2.08276 A56 2.10007 0.00004 0.00000 0.00008 0.00008 2.10015 A57 2.10018 0.00004 0.00000 0.00009 0.00009 2.10027 A58 2.16900 0.00092 0.00000 0.00354 0.00354 2.17254 A59 2.15264 -0.00024 0.00000 -0.00110 -0.00110 2.15153 A60 1.96154 -0.00068 0.00000 -0.00244 -0.00244 1.95911 A61 1.98229 -0.00041 0.00000 -0.00180 -0.00180 1.98049 A62 1.83084 0.00034 0.00000 0.00113 0.00113 1.83197 A63 2.47005 0.00007 0.00000 0.00067 0.00067 2.47072 A64 1.98046 -0.00048 0.00000 -0.00205 -0.00205 1.97842 A65 1.82513 0.00039 0.00000 0.00130 0.00130 1.82643 A66 2.47759 0.00009 0.00000 0.00074 0.00074 2.47834 A67 2.31560 -0.00079 0.00000 -0.00323 -0.00323 2.31237 A68 2.09259 0.00095 0.00000 0.00373 0.00373 2.09632 A69 1.87500 -0.00016 0.00000 -0.00050 -0.00050 1.87449 A70 2.18814 0.00008 0.00000 0.00063 0.00063 2.18877 A71 1.88651 0.00001 0.00000 -0.00022 -0.00022 1.88629 A72 2.20853 -0.00009 0.00000 -0.00041 -0.00041 2.20813 A73 2.33297 -0.00002 0.00000 -0.00009 -0.00009 2.33288 A74 1.85299 0.00005 0.00000 0.00022 0.00022 1.85322 A75 2.09722 -0.00003 0.00000 -0.00013 -0.00013 2.09709 A76 2.14667 0.00117 0.00000 0.00456 0.00456 2.15123 A77 2.16642 -0.00037 0.00000 -0.00161 -0.00161 2.16482 A78 1.97009 -0.00079 0.00000 -0.00295 -0.00295 1.96714 A79 2.01795 -0.00010 0.00000 -0.00045 -0.00045 2.01750 A80 2.25705 0.00017 0.00000 0.00078 0.00078 2.25783 A81 2.00818 -0.00008 0.00000 -0.00033 -0.00033 2.00785 A82 2.09096 -0.00021 0.00000 -0.00084 -0.00084 2.09012 A83 2.14880 0.00051 0.00000 0.00202 0.00202 2.15082 A84 2.04343 -0.00030 0.00000 -0.00119 -0.00119 2.04224 A85 1.80402 0.00059 0.00000 0.00247 0.00247 1.80649 A86 1.79788 0.00072 0.00000 0.00294 0.00294 1.80082 A87 1.87948 0.00019 0.00000 0.00067 0.00067 1.88015 A88 2.20215 -0.00010 0.00000 -0.00036 -0.00036 2.20179 A89 2.20156 -0.00009 0.00000 -0.00031 -0.00031 2.20125 A90 1.85180 0.00011 0.00000 0.00047 0.00047 1.85226 A91 2.20819 -0.00024 0.00000 -0.00141 -0.00141 2.20677 A92 2.22320 0.00014 0.00000 0.00094 0.00094 2.22415 A93 1.84551 0.00022 0.00000 0.00093 0.00093 1.84643 A94 2.22914 0.00009 0.00000 0.00080 0.00080 2.22994 A95 2.20853 -0.00031 0.00000 -0.00172 -0.00172 2.20681 A96 1.93080 -0.00010 0.00000 -0.00017 -0.00017 1.93064 A97 2.13415 0.00048 0.00000 0.00280 0.00280 2.13695 A98 2.21823 -0.00039 0.00000 -0.00263 -0.00263 2.21560 A99 3.13257 -0.00003 0.00000 -0.00068 -0.00068 3.13188 A100 3.12123 0.00025 0.00000 0.00508 0.00508 3.12632 A101 3.14327 0.00001 0.00000 0.00012 0.00012 3.14339 A102 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00628 0.00001 0.00000 0.00043 0.00042 -0.00586 D2 -3.13082 0.00001 0.00000 0.00024 0.00024 -3.13058 D3 3.13455 0.00000 0.00000 -0.00003 -0.00003 3.13452 D4 0.01001 0.00000 0.00000 -0.00022 -0.00022 0.00979 D5 -0.00235 0.00001 0.00000 0.00064 0.00064 -0.00171 D6 -3.12956 0.00001 0.00000 0.00014 0.00014 -3.12942 D7 3.13997 0.00002 0.00000 0.00109 0.00109 3.14106 D8 0.01277 0.00001 0.00000 0.00058 0.00058 0.01335 D9 3.13990 0.00001 0.00000 0.00056 0.00056 3.14046 D10 -0.00493 0.00000 0.00000 0.00025 0.00025 -0.00467 D11 -0.00246 0.00000 0.00000 0.00009 0.00009 -0.00237 D12 3.13589 -0.00001 0.00000 -0.00021 -0.00021 3.13568 D13 0.00955 -0.00003 0.00000 -0.00115 -0.00115 0.00840 D14 -3.12763 -0.00003 0.00000 -0.00138 -0.00138 -3.12901 D15 3.13461 -0.00002 0.00000 -0.00096 -0.00096 3.13365 D16 -0.00258 -0.00003 0.00000 -0.00119 -0.00119 -0.00377 D17 0.00779 -0.00002 0.00000 -0.00100 -0.00100 0.00679 D18 -3.12943 -0.00003 0.00000 -0.00143 -0.00143 -3.13087 D19 3.13473 -0.00001 0.00000 -0.00044 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0.00005 0.00000 0.00355 0.00355 -0.78180 D39 -0.78887 0.00003 0.00000 0.00254 0.00254 -0.78633 D40 2.34331 0.00004 0.00000 0.00291 0.00291 2.34622 D41 3.12989 0.00002 0.00000 0.00091 0.00091 3.13079 D42 -0.00877 0.00002 0.00000 0.00089 0.00089 -0.00787 D43 -0.00293 0.00002 0.00000 0.00085 0.00085 -0.00208 D44 -3.14159 0.00002 0.00000 0.00084 0.00084 -3.14075 D45 3.13902 0.00001 0.00000 0.00033 0.00033 3.13935 D46 -0.00434 0.00001 0.00000 0.00041 0.00041 -0.00393 D47 -0.01136 0.00001 0.00000 0.00038 0.00038 -0.01097 D48 3.12847 0.00001 0.00000 0.00047 0.00047 3.12894 D49 0.01305 -0.00003 0.00000 -0.00136 -0.00136 0.01169 D50 -3.14123 -0.00001 0.00000 -0.00063 -0.00063 3.14132 D51 -3.13151 -0.00003 0.00000 -0.00134 -0.00134 -3.13285 D52 -0.00260 -0.00001 0.00000 -0.00062 -0.00062 -0.00322 D53 0.01573 -0.00002 0.00000 -0.00114 -0.00114 0.01459 D54 3.14045 -0.00001 0.00000 -0.00064 -0.00064 3.13981 D55 -3.12408 -0.00003 0.00000 -0.00122 -0.00122 -3.12531 D56 0.00064 -0.00002 0.00000 -0.00072 -0.00072 -0.00009 D57 -0.00876 0.00001 0.00000 0.00061 0.00061 -0.00815 D58 3.13539 0.00002 0.00000 0.00071 0.00071 3.13610 D59 -3.13758 0.00000 0.00000 -0.00012 -0.00012 -3.13770 D60 0.00657 0.00000 0.00000 -0.00002 -0.00002 0.00654 D61 -0.00562 0.00001 0.00000 0.00064 0.00064 -0.00498 D62 3.13341 0.00001 0.00000 0.00054 0.00054 3.13396 D63 -3.13023 0.00000 0.00000 0.00014 0.00014 -3.13009 D64 0.00881 0.00000 0.00000 0.00004 0.00004 0.00885 D65 3.12837 0.00002 0.00000 0.00106 0.00106 3.12943 D66 -0.01070 0.00002 0.00000 0.00112 0.00112 -0.00958 D67 -0.00394 0.00002 0.00000 0.00070 0.00070 -0.00324 D68 3.14018 0.00002 0.00000 0.00075 0.00075 3.14093 D69 3.14047 0.00000 0.00000 0.00015 0.00015 3.14062 D70 -0.00077 0.00001 0.00000 0.00027 0.00027 -0.00050 D71 -0.01043 0.00001 0.00000 0.00052 0.00052 -0.00991 D72 3.13152 0.00001 0.00000 0.00064 0.00064 3.13216 D73 0.01353 -0.00003 0.00000 -0.00130 -0.00130 0.01223 D74 3.14145 -0.00001 0.00000 -0.00066 -0.00066 3.14079 D75 -3.13061 -0.00003 0.00000 -0.00135 -0.00135 -3.13196 D76 -0.00269 -0.00002 0.00000 -0.00071 -0.00071 -0.00340 D77 0.01541 -0.00002 0.00000 -0.00116 -0.00116 0.01425 D78 -3.14113 -0.00001 0.00000 -0.00055 -0.00055 3.14150 D79 -3.12654 -0.00003 0.00000 -0.00128 -0.00128 -3.12782 D80 0.00010 -0.00001 0.00000 -0.00067 -0.00067 -0.00057 D81 -0.00863 0.00002 0.00000 0.00067 0.00067 -0.00796 D82 3.13411 0.00001 0.00000 0.00052 0.00052 3.13464 D83 -3.13645 0.00000 0.00000 0.00002 0.00002 -3.13643 D84 0.00629 0.00000 0.00000 -0.00012 -0.00012 0.00617 D85 -0.00584 0.00001 0.00000 0.00056 0.00056 -0.00527 D86 3.13461 0.00002 0.00000 0.00071 0.00071 3.13531 D87 -3.13238 0.00000 0.00000 -0.00005 -0.00005 -3.13243 D88 0.00807 0.00000 0.00000 0.00009 0.00009 0.00816 D89 3.13877 0.00000 0.00000 -0.00017 -0.00017 3.13860 D90 0.00011 0.00000 0.00000 0.00010 0.00010 0.00021 D91 -3.13804 0.00000 0.00000 0.00016 0.00016 -3.13788 D92 0.00234 0.00000 0.00000 0.00025 0.00025 0.00259 D93 0.00066 0.00000 0.00000 -0.00010 -0.00010 0.00056 D94 3.14104 0.00000 0.00000 -0.00001 -0.00001 3.14103 D95 -3.13935 0.00000 0.00000 -0.00001 -0.00001 -3.13936 D96 0.00127 0.00000 0.00000 0.00001 0.00001 0.00128 D97 0.00091 0.00000 0.00000 -0.00011 -0.00011 0.00080 D98 3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14144 D99 -0.00087 0.00000 0.00000 -0.00007 -0.00007 -0.00093 D100 -3.14038 0.00000 0.00000 0.00009 0.00009 -3.14029 D101 -0.00075 0.00000 0.00000 0.00005 0.00005 -0.00069 D102 -3.13893 0.00000 0.00000 0.00004 0.00004 -3.13889 D103 3.13887 0.00000 0.00000 -0.00010 -0.00010 3.13878 D104 0.00069 0.00000 0.00000 -0.00011 -0.00011 0.00059 D105 -0.00065 0.00000 0.00000 0.00012 0.00012 -0.00053 D106 -3.14071 0.00000 0.00000 0.00008 0.00008 -3.14063 D107 -0.00110 0.00000 0.00000 0.00005 0.00005 -0.00105 D108 -3.14146 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D109 3.13904 0.00000 0.00000 0.00008 0.00008 3.13913 D110 -0.00132 0.00000 0.00000 -0.00001 -0.00001 -0.00133 D111 3.13079 0.00000 0.00000 -0.00005 -0.00005 3.13073 D112 -0.01141 0.00000 0.00000 -0.00002 -0.00002 -0.01143 D113 -0.00999 0.00000 0.00000 -0.00023 -0.00023 -0.01022 D114 3.13099 0.00000 0.00000 -0.00019 -0.00019 3.13080 D115 -3.14081 0.00000 0.00000 -0.00011 -0.00011 -3.14092 D116 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D117 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D118 3.13997 0.00000 0.00000 0.00015 0.00015 3.14012 D119 3.14102 0.00000 0.00000 0.00007 0.00007 3.14109 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00052 D121 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D122 -3.14047 0.00000 0.00000 -0.00012 -0.00012 -3.14059 D123 0.00198 0.00000 0.00000 0.00011 0.00011 0.00209 D124 -3.14059 0.00000 0.00000 -0.00005 -0.00005 -3.14064 D125 -3.14047 0.00000 0.00000 0.00015 0.00015 -3.14032 D126 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D127 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D128 -3.14005 0.00000 0.00000 -0.00012 -0.00012 -3.14017 D129 3.14060 0.00000 0.00000 0.00001 0.00001 3.14062 D130 0.00068 0.00000 0.00000 -0.00008 -0.00008 0.00059 D131 -3.14137 0.00000 0.00000 -0.00010 -0.00010 -3.14147 D132 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00058 D133 0.00130 0.00000 0.00000 0.00008 0.00008 0.00138 D134 -3.13991 0.00000 0.00000 0.00015 0.00015 -3.13976 D135 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D136 3.14033 0.00000 0.00000 0.00011 0.00011 3.14044 D137 3.14066 0.00000 0.00000 -0.00009 -0.00009 3.14057 D138 -0.00208 0.00000 0.00000 -0.00002 -0.00002 -0.00210 D139 3.14118 0.00000 0.00000 -0.00005 -0.00005 3.14113 D140 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00005 D141 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14065 D142 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D143 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D144 3.13864 0.00000 0.00000 0.00004 0.00004 3.13867 D145 3.14123 0.00000 0.00000 -0.00009 -0.00009 3.14115 D146 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D147 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D148 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.030467 0.001800 NO RMS Displacement 0.006791 0.001200 NO Predicted change in Energy=-3.338634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471085 -0.158948 -0.106980 2 6 0 2.105838 0.971329 0.432248 3 6 0 2.286411 -1.193689 -0.599057 4 6 0 3.488377 1.065722 0.486459 5 1 0 1.527492 1.795914 0.835820 6 6 0 3.666551 -1.101265 -0.555708 7 1 0 1.812946 -2.067251 -1.028608 8 6 0 4.297784 0.030554 -0.009022 9 1 0 3.949118 1.944779 0.918700 10 1 0 4.270044 -1.908800 -0.950898 11 7 0 5.704153 0.123159 0.041717 12 6 0 6.350564 1.381290 -0.131292 13 6 0 7.386246 1.769753 0.728018 14 6 0 5.966261 2.241082 -1.168760 15 6 0 8.024378 2.993902 0.548448 16 1 0 7.688198 1.108718 1.531466 17 6 0 6.598882 3.469990 -1.331920 18 1 0 5.173812 1.941414 -1.844192 19 6 0 7.632640 3.852921 -0.477652 20 1 0 8.824284 3.281001 1.221865 21 1 0 6.291626 4.123942 -2.140499 22 1 0 8.128128 4.807377 -0.611503 23 6 0 6.495013 -1.037764 0.283293 24 6 0 7.646096 -1.280335 -0.477154 25 6 0 6.138403 -1.944544 1.289879 26 6 0 8.424854 -2.407262 -0.229726 27 1 0 7.926317 -0.582795 -1.257293 28 6 0 6.913899 -3.077019 1.520383 29 1 0 5.254163 -1.758192 1.887510 30 6 0 8.062268 -3.314117 0.765562 31 1 0 9.312725 -2.582182 -0.827083 32 1 0 6.625249 -3.769709 2.303094 33 1 0 8.667345 -4.193770 0.951195 34 6 0 0.022993 -0.295212 -0.171881 35 6 0 -1.920692 -1.042604 -0.524752 36 6 0 -2.123749 0.188729 0.068549 37 6 0 -5.488325 -0.688228 -0.335828 38 6 0 -7.654683 -1.274860 -0.612784 39 6 0 -7.617372 -0.013944 0.011043 40 1 0 -8.548952 -1.815039 -0.875499 41 6 0 -4.059751 -0.568598 -0.286195 42 6 0 -8.615195 0.883132 0.462536 43 1 0 -8.250965 1.801563 0.914264 44 6 0 -9.984143 0.761678 0.413358 45 6 0 -10.805804 1.802692 0.935234 46 6 0 -10.647219 -0.368689 -0.140373 47 7 0 -11.463538 2.653669 1.361829 48 7 0 -11.170776 -1.295251 -0.594311 49 7 0 -0.616520 -1.356533 -0.679591 50 7 0 -3.428265 0.498935 0.224668 51 6 0 -6.339672 -1.691255 -0.826855 52 1 0 -6.032764 -2.617011 -1.288278 53 7 0 -0.858528 0.677075 0.298117 54 1 0 -0.609327 1.556080 0.720050 55 7 0 -3.181512 -1.536799 -0.756924 56 1 0 -3.431248 -2.417779 -1.177271 57 7 0 -6.273495 0.304517 0.160285 58 1 0 -5.890442 1.143703 0.572192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2967737 0.0235400 0.0222679 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.7029832109 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.55D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 0.000016 -0.000030 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125252 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013908 -0.000188366 -0.000087974 2 6 -0.000086840 0.000017787 -0.000014255 3 6 -0.000332891 0.000176246 0.000104482 4 6 0.000076431 -0.000034303 0.000022631 5 1 0.000071902 -0.000007925 0.000007286 6 6 0.000098737 0.000085065 -0.000006054 7 1 0.000086316 -0.000050451 -0.000037481 8 6 -0.000069658 -0.000016993 0.000016789 9 1 -0.000053362 0.000011788 -0.000008300 10 1 -0.000055377 -0.000011502 -0.000004501 11 7 0.000054208 -0.000018237 -0.000024094 12 6 0.000035246 0.000068740 -0.000015801 13 6 -0.000090108 -0.000036684 -0.000036804 14 6 0.000030537 -0.000063235 0.000045762 15 6 0.000012695 -0.000007603 -0.000027096 16 1 0.000030732 0.000032272 -0.000001138 17 6 -0.000024498 0.000003589 0.000017481 18 1 0.000014146 0.000037192 -0.000012096 19 6 -0.000004785 -0.000017131 0.000004398 20 1 -0.000021195 -0.000004631 -0.000004132 21 1 0.000012918 -0.000016735 0.000006698 22 1 -0.000006501 -0.000012022 0.000001635 23 6 0.000030955 -0.000057152 0.000023469 24 6 -0.000089232 0.000030252 0.000036224 25 6 0.000026991 0.000050268 -0.000035964 26 6 0.000006412 0.000008048 0.000034667 27 1 0.000034457 -0.000028754 0.000004177 28 6 -0.000024843 0.000000934 -0.000019673 29 1 0.000025020 -0.000041241 0.000015153 30 6 -0.000003775 0.000010181 -0.000007591 31 1 -0.000022751 0.000001416 0.000002556 32 1 0.000010592 0.000017351 -0.000003576 33 1 -0.000009220 0.000009341 -0.000001146 34 6 -0.000360122 -0.000409197 -0.000183050 35 6 -0.000087105 0.000226268 0.000105591 36 6 -0.000084270 -0.000252029 -0.000123240 37 6 -0.000071536 0.000071108 0.000040773 38 6 -0.000095318 0.000266167 0.000138998 39 6 -0.000180556 -0.000219935 -0.000112206 40 1 -0.000016061 -0.000034478 -0.000018816 41 6 0.000365841 0.000574374 0.000267901 42 6 -0.000003994 0.000110602 0.000055838 43 1 -0.000031360 0.000008115 0.000001574 44 6 0.000272561 -0.000234725 -0.000117947 45 6 0.000021696 -0.000006079 -0.000007304 46 6 -0.000107063 0.000159944 0.000077220 47 7 -0.000042718 0.000038936 0.000017666 48 7 0.000052711 -0.000081490 -0.000041160 49 7 0.000463998 -0.000203552 -0.000101739 50 7 -0.000370022 0.000136431 0.000073760 51 6 0.000283298 -0.000061623 -0.000037776 52 1 -0.000014817 -0.000002102 -0.000001913 53 7 -0.000288059 0.000339554 0.000162036 54 1 -0.000030803 -0.000027957 -0.000021227 55 7 0.000293605 -0.000433803 -0.000204878 56 1 0.000012611 0.000015377 0.000005551 57 7 0.000464417 0.000055369 0.000019985 58 1 -0.000224103 0.000017219 0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574374 RMS 0.000133333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455795 RMS 0.000099645 Search for a local minimum. Step number 2 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.94D-05 DEPred=-3.34D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5854D-02 Trust test= 8.82D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01356 0.01358 0.01363 0.01427 0.01556 Eigenvalues --- 0.01642 0.01758 0.01814 0.01862 0.01862 Eigenvalues --- 0.01882 0.01884 0.01890 0.01899 0.01913 Eigenvalues --- 0.01921 0.01944 0.02005 0.02021 0.02027 Eigenvalues --- 0.02049 0.02065 0.02086 0.02093 0.02094 Eigenvalues --- 0.02094 0.02100 0.02113 0.02132 0.02134 Eigenvalues --- 0.02136 0.02146 0.02147 0.02152 0.02153 Eigenvalues --- 0.02156 0.02159 0.02171 0.02171 0.02172 Eigenvalues --- 0.02174 0.02181 0.02181 0.02185 0.02189 Eigenvalues --- 0.02190 0.02191 0.02192 0.02207 0.02251 Eigenvalues --- 0.02340 0.02425 0.02425 0.04910 0.04911 Eigenvalues --- 0.04911 0.05017 0.14416 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.21484 0.21999 0.21999 Eigenvalues --- 0.22000 0.22000 0.22019 0.22407 0.22826 Eigenvalues --- 0.22953 0.23477 0.23478 0.23599 0.23915 Eigenvalues --- 0.23966 0.24003 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29991 Eigenvalues --- 0.35256 0.35408 0.35478 0.35483 0.35483 Eigenvalues --- 0.35489 0.35555 0.35558 0.35594 0.35606 Eigenvalues --- 0.35609 0.35620 0.35683 0.35706 0.35716 Eigenvalues --- 0.36136 0.36332 0.37803 0.39008 0.40550 Eigenvalues --- 0.40820 0.41331 0.41447 0.41691 0.41699 Eigenvalues --- 0.41743 0.41897 0.41983 0.42019 0.42076 Eigenvalues --- 0.42241 0.42251 0.43149 0.43766 0.43954 Eigenvalues --- 0.44699 0.44859 0.44930 0.45819 0.45833 Eigenvalues --- 0.45985 0.46031 0.46154 0.46191 0.46389 Eigenvalues --- 0.46548 0.46592 0.46719 0.46767 0.46773 Eigenvalues --- 0.47108 0.47141 0.47212 0.48136 0.49607 Eigenvalues --- 0.50702 0.51776 0.53299 0.53917 0.55222 Eigenvalues --- 0.60457 1.29591 1.29978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.14714086D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90162 0.09838 Iteration 1 RMS(Cart)= 0.00396444 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65317 0.00000 -0.00007 0.00018 0.00010 2.65327 R2 2.65746 -0.00025 -0.00012 -0.00024 -0.00035 2.65711 R3 2.75132 -0.00023 -0.00013 -0.00025 -0.00038 2.75095 R4 2.62071 -0.00001 -0.00013 0.00029 0.00016 2.62087 R5 2.05041 -0.00004 -0.00002 -0.00007 -0.00009 2.05033 R6 2.61521 0.00004 -0.00014 0.00039 0.00025 2.61546 R7 2.04562 0.00002 -0.00002 0.00010 0.00008 2.04570 R8 2.65385 -0.00004 -0.00002 -0.00003 -0.00005 2.65380 R9 2.04567 -0.00002 -0.00003 0.00002 0.00000 2.04567 R10 2.65796 -0.00005 -0.00002 -0.00005 -0.00007 2.65789 R11 2.04623 -0.00002 -0.00003 0.00002 -0.00001 2.04622 R12 2.66513 0.00003 -0.00001 0.00008 0.00007 2.66520 R13 2.69289 -0.00001 -0.00003 0.00005 0.00002 2.69291 R14 2.69348 -0.00001 -0.00003 0.00006 0.00003 2.69351 R15 2.64694 -0.00007 -0.00004 -0.00004 -0.00008 2.64685 R16 2.64782 -0.00005 -0.00004 -0.00002 -0.00006 2.64777 R17 2.63073 -0.00002 -0.00014 0.00027 0.00013 2.63086 R18 2.04726 -0.00001 -0.00003 0.00004 0.00001 2.04726 R19 2.63008 -0.00003 -0.00013 0.00023 0.00010 2.63018 R20 2.04753 -0.00001 -0.00003 0.00003 0.00000 2.04753 R21 2.63497 -0.00004 -0.00013 0.00023 0.00010 2.63506 R22 2.04908 -0.00002 -0.00001 -0.00003 -0.00004 2.04904 R23 2.63552 -0.00004 -0.00013 0.00024 0.00011 2.63562 R24 2.04916 -0.00002 -0.00001 -0.00002 -0.00003 2.04913 R25 2.04790 -0.00001 -0.00001 -0.00002 -0.00002 2.04788 R26 2.64704 -0.00007 -0.00005 -0.00003 -0.00008 2.64696 R27 2.64740 -0.00004 -0.00004 0.00001 -0.00003 2.64737 R28 2.63049 -0.00003 -0.00014 0.00027 0.00013 2.63062 R29 2.04728 -0.00001 -0.00003 0.00004 0.00001 2.04729 R30 2.63007 -0.00004 -0.00013 0.00022 0.00009 2.63016 R31 2.04734 -0.00002 -0.00003 0.00002 -0.00001 2.04733 R32 2.63510 -0.00004 -0.00013 0.00022 0.00009 2.63519 R33 2.04906 -0.00002 -0.00001 -0.00003 -0.00004 2.04903 R34 2.63529 -0.00004 -0.00013 0.00024 0.00011 2.63539 R35 2.04909 -0.00002 -0.00001 -0.00002 -0.00003 2.04906 R36 2.04786 -0.00001 -0.00001 -0.00002 -0.00003 2.04784 R37 2.53050 -0.00036 -0.00009 -0.00036 -0.00045 2.53005 R38 2.63433 0.00025 -0.00008 0.00066 0.00058 2.63491 R39 2.61126 0.00011 0.00018 -0.00019 -0.00001 2.61125 R40 2.55175 0.00003 -0.00013 0.00035 0.00022 2.55197 R41 2.59643 -0.00045 -0.00012 -0.00051 -0.00063 2.59581 R42 2.55103 -0.00004 -0.00012 0.00021 0.00009 2.55112 R43 2.59930 -0.00036 -0.00014 -0.00032 -0.00046 2.59884 R44 2.71069 -0.00031 -0.00013 -0.00040 -0.00053 2.71016 R45 2.65368 -0.00012 -0.00002 -0.00020 -0.00022 2.65346 R46 2.56903 -0.00006 -0.00017 0.00031 0.00014 2.56917 R47 2.65939 -0.00021 0.00003 -0.00050 -0.00047 2.65892 R48 2.03576 0.00004 -0.00002 0.00014 0.00012 2.03588 R49 2.63782 0.00004 -0.00016 0.00044 0.00028 2.63810 R50 2.67531 -0.00012 -0.00002 -0.00021 -0.00023 2.67508 R51 2.62508 0.00011 -0.00019 0.00066 0.00047 2.62556 R52 2.53490 -0.00043 -0.00007 -0.00054 -0.00061 2.53429 R53 2.62550 0.00028 -0.00007 0.00069 0.00062 2.62612 R54 2.05297 0.00000 -0.00003 0.00007 0.00004 2.05301 R55 2.59876 -0.00018 -0.00012 -0.00006 -0.00017 2.59859 R56 2.69323 0.00004 -0.00003 0.00014 0.00012 2.69335 R57 2.68848 -0.00005 0.00000 -0.00011 -0.00011 2.68837 R58 2.18650 0.00006 -0.00007 0.00021 0.00014 2.18664 R59 2.18645 0.00006 -0.00005 0.00016 0.00011 2.18655 R60 2.03892 0.00000 -0.00002 0.00005 0.00003 2.03894 R61 1.90176 -0.00004 -0.00009 0.00014 0.00004 1.90181 R62 1.90402 -0.00002 -0.00009 0.00018 0.00009 1.90411 R63 1.90912 -0.00007 -0.00008 0.00004 -0.00003 1.90909 A1 2.05401 0.00004 0.00005 -0.00001 0.00004 2.05405 A2 2.14377 0.00002 0.00024 -0.00047 -0.00023 2.14354 A3 2.08540 -0.00006 -0.00029 0.00048 0.00019 2.08559 A4 2.11825 0.00000 -0.00004 0.00009 0.00004 2.11830 A5 2.11026 0.00006 -0.00001 0.00037 0.00036 2.11061 A6 2.05456 -0.00006 0.00005 -0.00046 -0.00041 2.05415 A7 2.11543 -0.00002 0.00001 -0.00013 -0.00011 2.11531 A8 2.07037 0.00011 -0.00027 0.00127 0.00100 2.07138 A9 2.09730 -0.00010 0.00025 -0.00114 -0.00089 2.09641 A10 2.10669 -0.00002 0.00001 -0.00007 -0.00006 2.10664 A11 2.08884 -0.00004 0.00006 -0.00042 -0.00036 2.08849 A12 2.08764 0.00006 -0.00007 0.00049 0.00042 2.08806 A13 2.11003 0.00003 -0.00003 0.00020 0.00017 2.11020 A14 2.08815 -0.00007 0.00006 -0.00051 -0.00045 2.08770 A15 2.08500 0.00004 -0.00003 0.00031 0.00028 2.08528 A16 2.06192 -0.00003 0.00000 -0.00008 -0.00009 2.06183 A17 2.11022 0.00001 0.00000 0.00004 0.00004 2.11026 A18 2.11104 0.00002 0.00001 0.00004 0.00005 2.11109 A19 2.10128 -0.00004 0.00001 -0.00017 -0.00016 2.10112 A20 2.10125 0.00003 0.00003 0.00003 0.00006 2.10131 A21 2.08058 0.00001 -0.00004 0.00013 0.00009 2.08067 A22 2.10108 0.00001 -0.00001 0.00006 0.00004 2.10112 A23 2.10278 -0.00001 0.00003 -0.00009 -0.00006 2.10271 A24 2.07929 0.00000 -0.00002 0.00004 0.00002 2.07932 A25 2.09864 0.00000 -0.00001 0.00002 0.00001 2.09865 A26 2.08500 0.00004 -0.00005 0.00038 0.00032 2.08532 A27 2.09954 -0.00004 0.00007 -0.00040 -0.00033 2.09921 A28 2.09896 0.00001 -0.00002 0.00006 0.00004 2.09900 A29 2.08570 0.00004 -0.00005 0.00033 0.00028 2.08599 A30 2.09852 -0.00004 0.00006 -0.00039 -0.00033 2.09819 A31 2.10351 0.00001 0.00001 -0.00001 0.00001 2.10351 A32 2.08388 -0.00001 -0.00001 0.00000 -0.00002 2.08387 A33 2.09573 0.00000 0.00000 0.00001 0.00001 2.09574 A34 2.10314 0.00000 0.00001 -0.00004 -0.00003 2.10311 A35 2.08417 0.00000 -0.00002 0.00004 0.00002 2.08419 A36 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A37 2.08271 -0.00001 0.00002 -0.00007 -0.00005 2.08266 A38 2.10021 0.00001 -0.00001 0.00003 0.00003 2.10024 A39 2.10026 0.00000 -0.00001 0.00004 0.00003 2.10029 A40 2.10018 -0.00002 -0.00002 -0.00002 -0.00004 2.10014 A41 2.10335 0.00003 0.00004 0.00001 0.00005 2.10339 A42 2.07963 -0.00001 -0.00001 0.00001 -0.00001 2.07962 A43 2.09837 0.00000 -0.00001 0.00004 0.00003 2.09839 A44 2.08517 0.00004 -0.00006 0.00037 0.00031 2.08548 A45 2.09965 -0.00004 0.00007 -0.00041 -0.00034 2.09931 A46 2.09883 0.00001 -0.00002 0.00006 0.00005 2.09888 A47 2.08606 0.00004 -0.00005 0.00036 0.00032 2.08638 A48 2.09829 -0.00005 0.00006 -0.00043 -0.00036 2.09793 A49 2.10354 0.00001 0.00001 0.00000 0.00001 2.10355 A50 2.08377 -0.00001 -0.00001 -0.00002 -0.00003 2.08374 A51 2.09580 0.00000 0.00000 0.00002 0.00002 2.09581 A52 2.10313 0.00000 0.00001 -0.00002 -0.00001 2.10312 A53 2.08406 0.00000 -0.00002 0.00003 0.00002 2.08408 A54 2.09591 0.00000 0.00000 -0.00002 -0.00001 2.09590 A55 2.08276 -0.00001 0.00002 -0.00009 -0.00007 2.08269 A56 2.10015 0.00001 -0.00001 0.00005 0.00004 2.10019 A57 2.10027 0.00001 -0.00001 0.00004 0.00003 2.10031 A58 2.17254 -0.00025 -0.00035 -0.00007 -0.00042 2.17212 A59 2.15153 -0.00012 0.00011 -0.00068 -0.00057 2.15096 A60 1.95911 0.00037 0.00024 0.00075 0.00099 1.96010 A61 1.98049 0.00029 0.00018 0.00065 0.00083 1.98131 A62 1.83197 -0.00009 -0.00011 -0.00002 -0.00013 1.83184 A63 2.47072 -0.00020 -0.00007 -0.00063 -0.00069 2.47003 A64 1.97842 0.00032 0.00020 0.00070 0.00091 1.97932 A65 1.82643 -0.00010 -0.00013 -0.00002 -0.00015 1.82629 A66 2.47834 -0.00022 -0.00007 -0.00069 -0.00076 2.47758 A67 2.31237 -0.00035 0.00032 -0.00200 -0.00168 2.31069 A68 2.09632 0.00022 -0.00037 0.00165 0.00128 2.09760 A69 1.87449 0.00012 0.00005 0.00035 0.00040 1.87489 A70 2.18877 0.00002 -0.00006 0.00028 0.00022 2.18900 A71 1.88629 0.00000 0.00002 -0.00006 -0.00003 1.88625 A72 2.20813 -0.00003 0.00004 -0.00023 -0.00019 2.20794 A73 2.33288 -0.00014 0.00001 -0.00053 -0.00052 2.33236 A74 1.85322 0.00008 -0.00002 0.00037 0.00035 1.85357 A75 2.09709 0.00006 0.00001 0.00015 0.00017 2.09725 A76 2.15123 0.00000 -0.00045 0.00105 0.00060 2.15183 A77 2.16482 -0.00043 0.00016 -0.00190 -0.00175 2.16307 A78 1.96714 0.00043 0.00029 0.00086 0.00115 1.96829 A79 2.01750 0.00018 0.00004 0.00068 0.00072 2.01823 A80 2.25783 -0.00029 -0.00008 -0.00102 -0.00109 2.25674 A81 2.00785 0.00011 0.00003 0.00034 0.00037 2.00822 A82 2.09012 0.00000 0.00008 -0.00019 -0.00011 2.09001 A83 2.15082 0.00002 -0.00020 0.00054 0.00034 2.15116 A84 2.04224 -0.00002 0.00012 -0.00035 -0.00023 2.04201 A85 1.80649 -0.00041 -0.00024 -0.00091 -0.00115 1.80534 A86 1.80082 -0.00046 -0.00029 -0.00099 -0.00128 1.79954 A87 1.88015 -0.00005 -0.00007 -0.00007 -0.00013 1.88001 A88 2.20179 0.00004 0.00004 0.00011 0.00015 2.20194 A89 2.20125 0.00001 0.00003 -0.00005 -0.00002 2.20123 A90 1.85226 -0.00015 -0.00005 -0.00047 -0.00052 1.85174 A91 2.20677 0.00009 0.00014 0.00008 0.00022 2.20700 A92 2.22415 0.00005 -0.00009 0.00039 0.00030 2.22444 A93 1.84643 -0.00020 -0.00009 -0.00055 -0.00065 1.84579 A94 2.22994 0.00009 -0.00008 0.00052 0.00044 2.23038 A95 2.20681 0.00011 0.00017 0.00003 0.00020 2.20701 A96 1.93064 -0.00015 0.00002 -0.00060 -0.00059 1.93005 A97 2.13695 0.00028 -0.00028 0.00208 0.00180 2.13875 A98 2.21560 -0.00013 0.00026 -0.00147 -0.00122 2.21439 A99 3.13188 0.00002 0.00007 0.00030 0.00037 3.13225 A100 3.12632 -0.00019 -0.00050 -0.00240 -0.00290 3.12342 A101 3.14339 0.00000 -0.00001 -0.00001 -0.00003 3.14337 A102 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D1 -0.00586 0.00000 -0.00004 -0.00007 -0.00011 -0.00597 D2 -3.13058 0.00000 -0.00002 0.00014 0.00012 -3.13046 D3 3.13452 0.00000 0.00000 -0.00016 -0.00015 3.13436 D4 0.00979 0.00000 0.00002 0.00005 0.00007 0.00987 D5 -0.00171 0.00000 -0.00006 0.00023 0.00017 -0.00154 D6 -3.12942 0.00001 -0.00001 0.00038 0.00037 -3.12905 D7 3.14106 0.00000 -0.00011 0.00031 0.00021 3.14127 D8 0.01335 0.00001 -0.00006 0.00047 0.00041 0.01376 D9 3.14046 0.00000 -0.00005 0.00029 0.00023 3.14069 D10 -0.00467 0.00000 -0.00003 0.00027 0.00025 -0.00442 D11 -0.00237 0.00000 -0.00001 0.00020 0.00019 -0.00218 D12 3.13568 0.00000 0.00002 0.00019 0.00021 3.13589 D13 0.00840 0.00000 0.00011 -0.00023 -0.00012 0.00829 D14 -3.12901 0.00000 0.00014 -0.00046 -0.00032 -3.12933 D15 3.13365 0.00000 0.00009 -0.00043 -0.00033 3.13332 D16 -0.00377 -0.00001 0.00012 -0.00065 -0.00053 -0.00430 D17 0.00679 0.00000 0.00010 -0.00009 0.00001 0.00680 D18 -3.13087 0.00000 0.00014 -0.00024 -0.00010 -3.13096 D19 3.13429 0.00000 0.00004 -0.00022 -0.00018 3.13411 D20 -0.00337 0.00000 0.00009 -0.00037 -0.00029 -0.00366 D21 -0.00324 0.00000 -0.00008 0.00037 0.00029 -0.00294 D22 3.13954 0.00000 -0.00012 0.00013 0.00001 3.13955 D23 3.13418 0.00001 -0.00010 0.00059 0.00049 3.13467 D24 -0.00622 0.00000 -0.00014 0.00035 0.00020 -0.00602 D25 -0.00427 -0.00001 -0.00003 -0.00021 -0.00024 -0.00451 D26 3.13614 0.00000 0.00002 0.00003 0.00005 3.13618 D27 3.13340 0.00000 -0.00007 -0.00006 -0.00013 3.13326 D28 -0.00938 0.00000 -0.00003 0.00018 0.00015 -0.00923 D29 -0.61052 -0.00002 -0.00001 -0.00142 -0.00142 -0.61195 D30 2.51733 -0.00003 0.00006 -0.00184 -0.00178 2.51555 D31 2.53229 -0.00003 -0.00005 -0.00167 -0.00172 2.53057 D32 -0.62304 -0.00004 0.00001 -0.00209 -0.00207 -0.62512 D33 2.34778 -0.00001 -0.00016 -0.00007 -0.00023 2.34755 D34 -0.80265 -0.00001 -0.00017 -0.00003 -0.00020 -0.80285 D35 -0.78024 0.00000 -0.00022 0.00034 0.00012 -0.78012 D36 2.35252 0.00000 -0.00023 0.00038 0.00015 2.35267 D37 2.36884 0.00001 -0.00031 0.00100 0.00069 2.36952 D38 -0.78180 0.00000 -0.00035 0.00082 0.00047 -0.78133 D39 -0.78633 0.00000 -0.00025 0.00058 0.00033 -0.78600 D40 2.34622 0.00000 -0.00029 0.00041 0.00012 2.34634 D41 3.13079 0.00000 -0.00009 0.00018 0.00009 3.13089 D42 -0.00787 0.00000 -0.00009 0.00037 0.00028 -0.00760 D43 -0.00208 0.00000 -0.00008 0.00015 0.00006 -0.00202 D44 -3.14075 0.00000 -0.00008 0.00033 0.00025 -3.14050 D45 3.13935 -0.00001 -0.00003 -0.00015 -0.00018 3.13917 D46 -0.00393 0.00000 -0.00004 0.00002 -0.00002 -0.00395 D47 -0.01097 0.00000 -0.00004 -0.00011 -0.00015 -0.01112 D48 3.12894 0.00000 -0.00005 0.00006 0.00001 3.12895 D49 0.01169 0.00001 0.00013 -0.00008 0.00005 0.01174 D50 3.14132 0.00000 0.00006 -0.00024 -0.00018 3.14114 D51 -3.13285 0.00000 0.00013 -0.00026 -0.00013 -3.13298 D52 -0.00322 -0.00001 0.00006 -0.00043 -0.00036 -0.00358 D53 0.01459 0.00001 0.00011 0.00001 0.00012 0.01471 D54 3.13981 0.00000 0.00006 -0.00022 -0.00015 3.13966 D55 -3.12531 0.00000 0.00012 -0.00016 -0.00004 -3.12535 D56 -0.00009 -0.00001 0.00007 -0.00039 -0.00031 -0.00040 D57 -0.00815 0.00000 -0.00006 -0.00002 -0.00008 -0.00823 D58 3.13610 0.00000 -0.00007 0.00002 -0.00005 3.13604 D59 -3.13770 0.00000 0.00001 0.00014 0.00015 -3.13755 D60 0.00654 0.00000 0.00000 0.00018 0.00018 0.00673 D61 -0.00498 0.00000 -0.00006 0.00006 0.00000 -0.00499 D62 3.13396 0.00000 -0.00005 0.00002 -0.00003 3.13392 D63 -3.13009 0.00001 -0.00001 0.00029 0.00027 -3.12982 D64 0.00885 0.00001 0.00000 0.00025 0.00024 0.00909 D65 3.12943 0.00000 -0.00010 0.00006 -0.00005 3.12938 D66 -0.00958 0.00000 -0.00011 0.00023 0.00012 -0.00946 D67 -0.00324 0.00000 -0.00007 0.00023 0.00017 -0.00308 D68 3.14093 0.00001 -0.00007 0.00041 0.00033 3.14126 D69 3.14062 0.00000 -0.00001 0.00000 -0.00001 3.14061 D70 -0.00050 0.00000 -0.00003 0.00011 0.00008 -0.00041 D71 -0.00991 -0.00001 -0.00005 -0.00018 -0.00023 -0.01014 D72 3.13216 0.00000 -0.00006 -0.00007 -0.00013 3.13203 D73 0.01223 0.00000 0.00013 -0.00011 0.00001 0.01225 D74 3.14079 0.00000 0.00006 -0.00029 -0.00023 3.14056 D75 -3.13196 0.00000 0.00013 -0.00029 -0.00015 -3.13211 D76 -0.00340 -0.00001 0.00007 -0.00047 -0.00040 -0.00380 D77 0.01425 0.00001 0.00011 0.00000 0.00011 0.01436 D78 3.14150 0.00000 0.00005 -0.00021 -0.00016 3.14135 D79 -3.12782 0.00000 0.00013 -0.00011 0.00001 -3.12781 D80 -0.00057 0.00000 0.00007 -0.00032 -0.00026 -0.00082 D81 -0.00796 -0.00001 -0.00007 -0.00007 -0.00013 -0.00810 D82 3.13464 0.00000 -0.00005 -0.00001 -0.00007 3.13457 D83 -3.13643 0.00000 0.00000 0.00011 0.00011 -3.13632 D84 0.00617 0.00000 0.00001 0.00017 0.00018 0.00635 D85 -0.00527 0.00000 -0.00006 0.00013 0.00007 -0.00520 D86 3.13531 0.00000 -0.00007 0.00007 0.00000 3.13532 D87 -3.13243 0.00001 0.00001 0.00034 0.00034 -3.13209 D88 0.00816 0.00001 -0.00001 0.00028 0.00027 0.00843 D89 3.13860 0.00000 0.00002 -0.00016 -0.00014 3.13846 D90 0.00021 0.00000 -0.00001 -0.00015 -0.00016 0.00005 D91 -3.13788 0.00000 -0.00002 0.00020 0.00018 -3.13770 D92 0.00259 0.00000 -0.00003 0.00017 0.00014 0.00273 D93 0.00056 0.00000 0.00001 0.00019 0.00020 0.00075 D94 3.14103 0.00000 0.00000 0.00016 0.00016 3.14119 D95 -3.13936 0.00000 0.00000 0.00006 0.00006 -3.13930 D96 0.00128 0.00000 0.00000 0.00006 0.00006 0.00134 D97 0.00080 0.00000 0.00001 0.00001 0.00002 0.00082 D98 3.14144 0.00000 0.00001 0.00001 0.00002 3.14146 D99 -0.00093 0.00000 0.00001 0.00005 0.00006 -0.00088 D100 -3.14029 0.00000 -0.00001 0.00013 0.00012 -3.14018 D101 -0.00069 0.00000 -0.00001 -0.00001 -0.00002 -0.00071 D102 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D103 3.13878 0.00000 0.00001 -0.00008 -0.00007 3.13871 D104 0.00059 0.00000 0.00001 -0.00007 -0.00006 0.00053 D105 -0.00053 0.00000 -0.00001 0.00000 -0.00002 -0.00055 D106 -3.14063 0.00000 -0.00001 -0.00001 -0.00001 -3.14064 D107 -0.00105 0.00000 0.00000 -0.00014 -0.00015 -0.00120 D108 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D109 3.13913 0.00000 -0.00001 -0.00014 -0.00015 3.13898 D110 -0.00133 0.00000 0.00000 -0.00011 -0.00011 -0.00144 D111 3.13073 0.00000 0.00001 0.00005 0.00006 3.13079 D112 -0.01143 0.00000 0.00000 -0.00003 -0.00003 -0.01146 D113 -0.01022 0.00000 0.00002 0.00000 0.00003 -0.01019 D114 3.13080 0.00000 0.00002 -0.00008 -0.00006 3.13074 D115 -3.14092 0.00000 0.00001 -0.00015 -0.00014 -3.14106 D116 -0.00090 0.00000 0.00000 -0.00004 -0.00004 -0.00094 D117 0.00010 0.00000 -0.00001 -0.00011 -0.00011 -0.00001 D118 3.14012 0.00000 -0.00001 0.00000 -0.00002 3.14010 D119 3.14109 0.00000 -0.00001 0.00011 0.00010 3.14119 D120 0.00052 0.00000 0.00000 0.00003 0.00003 0.00055 D121 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00007 D122 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D123 0.00209 0.00000 -0.00001 0.00008 0.00007 0.00215 D124 -3.14064 0.00000 0.00000 0.00000 0.00001 -3.14063 D125 -3.14032 0.00000 -0.00001 0.00002 0.00000 -3.14032 D126 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D127 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D128 -3.14017 0.00000 0.00001 -0.00001 0.00001 -3.14016 D129 3.14062 0.00000 0.00000 0.00004 0.00004 3.14066 D130 0.00059 0.00000 0.00001 -0.00006 -0.00006 0.00054 D131 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14146 D132 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D133 0.00138 0.00000 -0.00001 0.00008 0.00008 0.00145 D134 -3.13976 0.00000 -0.00001 0.00008 0.00006 -3.13970 D135 -0.00008 0.00000 0.00000 -0.00001 -0.00002 -0.00010 D136 3.14044 0.00000 -0.00001 0.00007 0.00006 3.14050 D137 3.14057 0.00000 0.00001 -0.00007 -0.00007 3.14050 D138 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D139 3.14113 0.00000 0.00000 -0.00008 -0.00007 3.14106 D140 0.00005 0.00000 0.00001 0.00000 0.00000 0.00006 D141 -3.14065 0.00000 0.00000 0.00009 0.00009 -3.14056 D142 -0.00240 0.00000 0.00000 0.00007 0.00007 -0.00233 D143 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D144 3.13867 0.00000 0.00000 0.00000 -0.00001 3.13867 D145 3.14115 0.00000 0.00001 0.00002 0.00003 3.14118 D146 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00005 D147 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D148 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.022494 0.001800 NO RMS Displacement 0.003965 0.001200 NO Predicted change in Energy=-4.711250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470755 -0.157609 -0.107693 2 6 0 2.106184 0.971382 0.433567 3 6 0 2.285328 -1.191741 -0.601761 4 6 0 3.488857 1.064976 0.487905 5 1 0 1.528669 1.795615 0.838923 6 6 0 3.665644 -1.100091 -0.558216 7 1 0 1.812276 -2.064554 -1.033387 8 6 0 4.297638 0.030205 -0.009358 9 1 0 3.949712 1.943293 0.921521 10 1 0 4.268325 -1.907436 -0.955015 11 7 0 5.704101 0.121877 0.041452 12 6 0 6.351147 1.379739 -0.131217 13 6 0 7.386803 1.767611 0.728317 14 6 0 5.967387 2.239819 -1.168608 15 6 0 8.025479 2.991608 0.549101 16 1 0 7.688723 1.106448 1.531678 17 6 0 6.600412 3.468624 -1.331426 18 1 0 5.174953 1.940844 -1.844368 19 6 0 7.634201 3.851058 -0.476882 20 1 0 8.825255 3.278306 1.222812 21 1 0 6.293658 4.122731 -2.140047 22 1 0 8.130035 4.805361 -0.610436 23 6 0 6.494254 -1.039517 0.283159 24 6 0 7.645635 -1.282369 -0.476672 25 6 0 6.136793 -1.946318 1.289405 26 6 0 8.423819 -2.409754 -0.229130 27 1 0 7.926968 -0.584839 -1.256426 28 6 0 6.911613 -3.079291 1.520034 29 1 0 5.252425 -1.759980 1.886838 30 6 0 8.060286 -3.316801 0.765701 31 1 0 9.311811 -2.584950 -0.826190 32 1 0 6.622364 -3.771891 2.302579 33 1 0 8.664831 -4.196791 0.951389 34 6 0 0.022748 -0.292719 -0.172440 35 6 0 -1.920808 -1.037391 -0.525478 36 6 0 -2.122967 0.193064 0.069933 37 6 0 -5.486908 -0.681539 -0.334571 38 6 0 -7.651969 -1.271548 -0.613772 39 6 0 -7.617234 -0.011820 0.012041 40 1 0 -8.545056 -1.813070 -0.877998 41 6 0 -4.058654 -0.561504 -0.284782 42 6 0 -8.617322 0.882187 0.464225 43 1 0 -8.256230 1.800940 0.917862 44 6 0 -9.985717 0.756410 0.413155 45 6 0 -10.811285 1.794043 0.935767 46 6 0 -10.644861 -0.374931 -0.143130 47 7 0 -11.472571 2.642085 1.362913 48 7 0 -11.162246 -1.303666 -0.599842 49 7 0 -0.617045 -1.352798 -0.681762 50 7 0 -3.426983 0.504790 0.227595 51 6 0 -6.335953 -1.685253 -0.827842 52 1 0 -6.027134 -2.609703 -1.290638 53 7 0 -0.857535 0.680094 0.299689 54 1 0 -0.607254 1.558224 0.722859 55 7 0 -3.181754 -1.530241 -0.757867 56 1 0 -3.432702 -2.410297 -1.179532 57 7 0 -6.273887 0.309236 0.162815 58 1 0 -5.894017 1.148909 0.576631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970589 0.0235396 0.0222699 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.8753151746 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.55D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000349 0.000024 -0.000008 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125751 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049994 -0.000047121 -0.000022703 2 6 0.000063449 -0.000016752 -0.000014576 3 6 -0.000077861 0.000078863 0.000044467 4 6 -0.000040366 -0.000026285 0.000009225 5 1 0.000024550 -0.000005790 -0.000002417 6 6 0.000024810 0.000052952 0.000010974 7 1 0.000010846 0.000012591 0.000007285 8 6 -0.000062956 -0.000023236 -0.000010653 9 1 -0.000008797 -0.000006924 -0.000004151 10 1 -0.000009293 0.000003096 0.000002768 11 7 0.000075672 -0.000021815 -0.000013048 12 6 0.000007601 0.000018447 -0.000010648 13 6 0.000000591 0.000044338 -0.000023934 14 6 0.000026935 0.000033734 0.000013844 15 6 -0.000051384 -0.000014104 -0.000059622 16 1 -0.000001336 0.000014883 -0.000008413 17 6 0.000024797 -0.000035356 0.000061708 18 1 0.000012724 0.000004535 0.000005949 19 6 -0.000033960 -0.000070318 0.000009341 20 1 -0.000005897 -0.000005463 -0.000002412 21 1 0.000001022 -0.000007425 0.000004717 22 1 -0.000002405 -0.000004838 0.000000644 23 6 -0.000005395 -0.000000117 0.000023756 24 6 0.000008472 -0.000041454 0.000025184 25 6 0.000028946 -0.000036488 -0.000014726 26 6 -0.000061247 0.000006262 0.000057665 27 1 -0.000000460 -0.000017568 0.000008135 28 6 0.000023570 0.000040316 -0.000062068 29 1 0.000013670 -0.000007118 -0.000002328 30 6 -0.000039434 0.000061422 -0.000012293 31 1 -0.000007041 0.000004050 0.000002702 32 1 -0.000000867 0.000007102 -0.000003169 33 1 -0.000004091 0.000003302 0.000000470 34 6 -0.000001030 -0.000079052 -0.000050649 35 6 -0.000139602 -0.000002760 -0.000006612 36 6 0.000113236 -0.000007637 -0.000014835 37 6 -0.000081327 0.000100174 0.000045718 38 6 0.000012389 0.000045867 0.000019447 39 6 -0.000045171 -0.000062665 -0.000030378 40 1 0.000036872 0.000005788 0.000001663 41 6 -0.000077313 0.000199653 0.000092760 42 6 0.000011120 0.000031591 0.000013710 43 1 -0.000035879 -0.000017344 -0.000010964 44 6 0.000000832 -0.000026638 -0.000015917 45 6 -0.000077575 0.000096600 0.000047787 46 6 0.000030044 -0.000045388 -0.000022573 47 7 0.000060971 -0.000074039 -0.000040688 48 7 -0.000004838 0.000072399 0.000033918 49 7 0.000078566 0.000083609 0.000052617 50 7 -0.000030358 -0.000123287 -0.000057174 51 6 0.000053046 0.000021496 0.000016415 52 1 -0.000015984 0.000012957 0.000005475 53 7 -0.000026222 0.000089935 0.000058100 54 1 -0.000021779 -0.000065484 -0.000036062 55 7 0.000048843 -0.000178977 -0.000082253 56 1 0.000014465 0.000069733 0.000032271 57 7 0.000211986 -0.000084942 -0.000044399 58 1 -0.000100155 -0.000059310 -0.000029051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211986 RMS 0.000049844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151178 RMS 0.000030833 Search for a local minimum. Step number 3 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-06 DEPred=-4.71D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 5.0454D-01 2.2837D-02 Trust test= 1.06D+00 RLast= 7.61D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01337 0.01358 0.01363 0.01426 0.01535 Eigenvalues --- 0.01642 0.01758 0.01814 0.01862 0.01863 Eigenvalues --- 0.01882 0.01884 0.01890 0.01899 0.01913 Eigenvalues --- 0.01921 0.01944 0.02005 0.02022 0.02028 Eigenvalues --- 0.02050 0.02065 0.02086 0.02093 0.02094 Eigenvalues --- 0.02094 0.02100 0.02113 0.02133 0.02135 Eigenvalues --- 0.02136 0.02146 0.02147 0.02152 0.02152 Eigenvalues --- 0.02154 0.02158 0.02171 0.02171 0.02172 Eigenvalues --- 0.02175 0.02181 0.02181 0.02187 0.02189 Eigenvalues --- 0.02190 0.02191 0.02192 0.02209 0.02251 Eigenvalues --- 0.02340 0.02425 0.02425 0.04910 0.04910 Eigenvalues --- 0.04911 0.05246 0.12513 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16057 0.20632 0.21999 0.22000 Eigenvalues --- 0.22000 0.22002 0.22016 0.22243 0.22815 Eigenvalues --- 0.22957 0.23477 0.23478 0.23611 0.23917 Eigenvalues --- 0.23976 0.24007 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25581 0.32289 Eigenvalues --- 0.35277 0.35402 0.35478 0.35483 0.35483 Eigenvalues --- 0.35485 0.35555 0.35557 0.35594 0.35606 Eigenvalues --- 0.35609 0.35621 0.35682 0.35714 0.35726 Eigenvalues --- 0.36142 0.36398 0.37914 0.38896 0.40557 Eigenvalues --- 0.40889 0.41332 0.41457 0.41690 0.41719 Eigenvalues --- 0.41746 0.41906 0.41983 0.42019 0.42078 Eigenvalues --- 0.42241 0.42251 0.43330 0.43797 0.43949 Eigenvalues --- 0.44537 0.44830 0.44916 0.45823 0.45836 Eigenvalues --- 0.45936 0.46040 0.46154 0.46325 0.46421 Eigenvalues --- 0.46524 0.46662 0.46767 0.46773 0.46911 Eigenvalues --- 0.47108 0.47210 0.47979 0.48856 0.49364 Eigenvalues --- 0.50706 0.52508 0.53280 0.53866 0.55194 Eigenvalues --- 0.58105 1.29967 1.30465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.23229579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05294 -0.04482 -0.00812 Iteration 1 RMS(Cart)= 0.00170581 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 -0.00001 0.00001 -0.00001 0.00000 2.65327 R2 2.65711 -0.00013 -0.00001 -0.00031 -0.00032 2.65679 R3 2.75095 -0.00001 -0.00001 -0.00005 -0.00006 2.75089 R4 2.62087 -0.00007 0.00002 -0.00011 -0.00009 2.62077 R5 2.05033 -0.00002 0.00000 -0.00006 -0.00006 2.05027 R6 2.61546 -0.00002 0.00002 -0.00001 0.00002 2.61547 R7 2.04570 -0.00002 0.00001 -0.00004 -0.00004 2.04566 R8 2.65380 -0.00003 0.00000 -0.00008 -0.00008 2.65372 R9 2.04567 -0.00001 0.00000 -0.00003 -0.00003 2.04564 R10 2.65789 -0.00008 0.00000 -0.00018 -0.00018 2.65771 R11 2.04622 -0.00001 0.00000 -0.00002 -0.00002 2.04620 R12 2.66520 0.00001 0.00000 0.00003 0.00003 2.66523 R13 2.69291 -0.00002 0.00000 -0.00005 -0.00005 2.69286 R14 2.69351 -0.00004 0.00000 -0.00010 -0.00009 2.69341 R15 2.64685 -0.00005 0.00000 -0.00011 -0.00011 2.64674 R16 2.64777 -0.00004 0.00000 -0.00009 -0.00009 2.64767 R17 2.63086 -0.00008 0.00002 -0.00014 -0.00012 2.63074 R18 2.04726 -0.00002 0.00000 -0.00004 -0.00004 2.04722 R19 2.63018 -0.00008 0.00002 -0.00014 -0.00013 2.63005 R20 2.04753 -0.00001 0.00000 -0.00004 -0.00004 2.04750 R21 2.63506 -0.00008 0.00002 -0.00017 -0.00015 2.63491 R22 2.04904 -0.00001 0.00000 -0.00002 -0.00002 2.04902 R23 2.63562 -0.00008 0.00002 -0.00016 -0.00015 2.63548 R24 2.04913 -0.00001 0.00000 -0.00002 -0.00003 2.04910 R25 2.04788 0.00000 0.00000 -0.00002 -0.00002 2.04786 R26 2.64696 -0.00005 0.00000 -0.00010 -0.00010 2.64686 R27 2.64737 -0.00004 0.00000 -0.00009 -0.00008 2.64729 R28 2.63062 -0.00008 0.00002 -0.00015 -0.00013 2.63049 R29 2.04729 -0.00002 0.00000 -0.00004 -0.00004 2.04725 R30 2.63016 -0.00008 0.00002 -0.00015 -0.00013 2.63003 R31 2.04733 -0.00001 0.00000 -0.00004 -0.00004 2.04729 R32 2.63519 -0.00008 0.00002 -0.00017 -0.00015 2.63503 R33 2.04903 -0.00001 0.00000 -0.00002 -0.00002 2.04900 R34 2.63539 -0.00008 0.00002 -0.00016 -0.00015 2.63525 R35 2.04906 -0.00001 0.00000 -0.00002 -0.00002 2.04903 R36 2.04784 -0.00001 0.00000 -0.00002 -0.00002 2.04782 R37 2.53005 -0.00008 -0.00002 -0.00016 -0.00018 2.52987 R38 2.63491 0.00002 0.00004 0.00011 0.00014 2.63505 R39 2.61125 -0.00002 -0.00002 -0.00007 -0.00009 2.61116 R40 2.55197 0.00003 0.00002 0.00009 0.00011 2.55209 R41 2.59581 -0.00003 -0.00002 -0.00008 -0.00011 2.59570 R42 2.55112 0.00002 0.00001 0.00005 0.00007 2.55119 R43 2.59884 -0.00002 -0.00001 -0.00005 -0.00006 2.59878 R44 2.71016 -0.00006 -0.00002 -0.00017 -0.00019 2.70997 R45 2.65346 -0.00006 -0.00001 -0.00016 -0.00017 2.65329 R46 2.56917 -0.00015 0.00002 -0.00027 -0.00025 2.56892 R47 2.65892 -0.00007 -0.00003 -0.00019 -0.00022 2.65870 R48 2.03588 -0.00003 0.00001 -0.00008 -0.00008 2.03580 R49 2.63810 -0.00003 0.00003 -0.00002 0.00001 2.63811 R50 2.67508 0.00003 -0.00001 0.00007 0.00006 2.67513 R51 2.62556 0.00003 0.00004 0.00013 0.00017 2.62572 R52 2.53429 -0.00011 -0.00003 -0.00024 -0.00026 2.53403 R53 2.62612 0.00010 0.00004 0.00028 0.00032 2.62643 R54 2.05301 -0.00003 0.00000 -0.00009 -0.00008 2.05293 R55 2.59859 -0.00001 0.00000 -0.00002 -0.00002 2.59857 R56 2.69335 0.00003 0.00001 0.00008 0.00009 2.69344 R57 2.68837 -0.00004 -0.00001 -0.00010 -0.00011 2.68826 R58 2.18664 -0.00010 0.00001 -0.00006 -0.00005 2.18659 R59 2.18655 -0.00007 0.00001 -0.00004 -0.00003 2.18652 R60 2.03894 -0.00002 0.00000 -0.00005 -0.00004 2.03890 R61 1.90181 -0.00008 0.00001 -0.00016 -0.00015 1.90166 R62 1.90411 -0.00008 0.00001 -0.00016 -0.00014 1.90396 R63 1.90909 -0.00010 0.00000 -0.00022 -0.00021 1.90887 A1 2.05405 -0.00001 0.00000 -0.00005 -0.00005 2.05400 A2 2.14354 0.00008 -0.00003 0.00031 0.00028 2.14382 A3 2.08559 -0.00008 0.00003 -0.00026 -0.00022 2.08537 A4 2.11830 0.00000 0.00001 0.00002 0.00003 2.11833 A5 2.11061 0.00002 0.00002 0.00014 0.00016 2.11077 A6 2.05415 -0.00002 -0.00003 -0.00016 -0.00019 2.05396 A7 2.11531 0.00002 -0.00001 0.00006 0.00005 2.11536 A8 2.07138 0.00000 0.00008 0.00010 0.00018 2.07155 A9 2.09641 -0.00001 -0.00007 -0.00016 -0.00023 2.09618 A10 2.10664 0.00000 0.00000 -0.00001 -0.00001 2.10663 A11 2.08849 0.00000 -0.00002 -0.00007 -0.00009 2.08839 A12 2.08806 0.00001 0.00003 0.00007 0.00010 2.08816 A13 2.11020 0.00000 0.00001 0.00001 0.00002 2.11022 A14 2.08770 0.00000 -0.00003 -0.00007 -0.00010 2.08760 A15 2.08528 0.00001 0.00002 0.00007 0.00008 2.08537 A16 2.06183 -0.00001 0.00000 -0.00003 -0.00004 2.06180 A17 2.11026 0.00001 0.00000 0.00004 0.00005 2.11031 A18 2.11109 0.00000 0.00000 -0.00001 -0.00001 2.11108 A19 2.10112 -0.00003 -0.00001 -0.00014 -0.00015 2.10097 A20 2.10131 -0.00002 0.00000 -0.00008 -0.00008 2.10123 A21 2.08067 0.00005 0.00001 0.00022 0.00023 2.08090 A22 2.10112 0.00002 0.00000 0.00009 0.00009 2.10121 A23 2.10271 -0.00001 -0.00001 -0.00006 -0.00007 2.10264 A24 2.07932 -0.00001 0.00000 -0.00002 -0.00002 2.07930 A25 2.09865 -0.00001 0.00000 -0.00002 -0.00001 2.09863 A26 2.08532 0.00001 0.00002 0.00009 0.00011 2.08543 A27 2.09921 0.00000 -0.00002 -0.00007 -0.00009 2.09912 A28 2.09900 0.00000 0.00000 0.00000 0.00000 2.09901 A29 2.08599 0.00000 0.00002 0.00005 0.00007 2.08605 A30 2.09819 0.00000 -0.00002 -0.00005 -0.00007 2.09812 A31 2.10351 0.00001 0.00000 0.00003 0.00003 2.10354 A32 2.08387 -0.00001 0.00000 -0.00004 -0.00004 2.08383 A33 2.09574 0.00000 0.00000 0.00001 0.00001 2.09575 A34 2.10311 0.00000 0.00000 0.00001 0.00001 2.10312 A35 2.08419 0.00000 0.00000 -0.00002 -0.00002 2.08418 A36 2.09576 0.00000 0.00000 0.00001 0.00001 2.09577 A37 2.08266 0.00000 0.00000 -0.00001 -0.00001 2.08265 A38 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A39 2.10029 0.00000 0.00000 0.00000 0.00001 2.10029 A40 2.10014 0.00001 0.00000 0.00003 0.00003 2.10016 A41 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A42 2.07962 -0.00001 0.00000 -0.00003 -0.00003 2.07959 A43 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09839 A44 2.08548 0.00001 0.00002 0.00009 0.00011 2.08559 A45 2.09931 -0.00001 -0.00002 -0.00008 -0.00010 2.09921 A46 2.09888 0.00000 0.00000 -0.00001 0.00000 2.09888 A47 2.08638 0.00001 0.00002 0.00008 0.00010 2.08648 A48 2.09793 0.00000 -0.00002 -0.00008 -0.00010 2.09783 A49 2.10355 0.00001 0.00000 0.00003 0.00003 2.10359 A50 2.08374 -0.00001 0.00000 -0.00005 -0.00005 2.08369 A51 2.09581 0.00000 0.00000 0.00002 0.00002 2.09583 A52 2.10312 0.00001 0.00000 0.00003 0.00003 2.10315 A53 2.08408 -0.00001 0.00000 -0.00003 -0.00003 2.08404 A54 2.09590 0.00000 0.00000 0.00001 0.00000 2.09590 A55 2.08269 0.00000 -0.00001 -0.00002 -0.00002 2.08266 A56 2.10019 0.00000 0.00000 0.00001 0.00001 2.10020 A57 2.10031 0.00000 0.00000 0.00001 0.00001 2.10032 A58 2.17212 -0.00005 0.00001 -0.00020 -0.00020 2.17193 A59 2.15096 0.00006 -0.00004 0.00018 0.00015 2.15111 A60 1.96010 0.00000 0.00003 0.00002 0.00005 1.96015 A61 1.98131 -0.00005 0.00003 -0.00018 -0.00015 1.98116 A62 1.83184 0.00003 0.00000 0.00017 0.00017 1.83201 A63 2.47003 0.00002 -0.00003 0.00001 -0.00002 2.47001 A64 1.97932 -0.00003 0.00003 -0.00011 -0.00008 1.97924 A65 1.82629 0.00004 0.00000 0.00018 0.00019 1.82647 A66 2.47758 -0.00001 -0.00003 -0.00008 -0.00011 2.47747 A67 2.31069 -0.00008 -0.00012 -0.00050 -0.00062 2.31007 A68 2.09760 0.00008 0.00010 0.00049 0.00059 2.09820 A69 1.87489 0.00001 0.00002 0.00001 0.00003 1.87492 A70 2.18900 0.00002 0.00002 0.00013 0.00015 2.18914 A71 1.88625 -0.00001 0.00000 0.00000 0.00000 1.88625 A72 2.20794 -0.00001 -0.00001 -0.00013 -0.00015 2.20779 A73 2.33236 0.00006 -0.00003 0.00018 0.00015 2.33252 A74 1.85357 -0.00003 0.00002 -0.00007 -0.00005 1.85352 A75 2.09725 -0.00003 0.00001 -0.00011 -0.00010 2.09715 A76 2.15183 0.00009 0.00007 0.00047 0.00054 2.15236 A77 2.16307 -0.00008 -0.00011 -0.00050 -0.00060 2.16247 A78 1.96829 -0.00001 0.00004 0.00003 0.00007 1.96835 A79 2.01823 0.00000 0.00003 0.00011 0.00014 2.01837 A80 2.25674 0.00005 -0.00005 0.00018 0.00013 2.25687 A81 2.00822 -0.00005 0.00002 -0.00028 -0.00027 2.00795 A82 2.09001 -0.00002 -0.00001 -0.00011 -0.00012 2.08990 A83 2.15116 0.00004 0.00003 0.00023 0.00026 2.15142 A84 2.04201 -0.00002 -0.00002 -0.00012 -0.00014 2.04187 A85 1.80534 0.00004 -0.00004 0.00011 0.00006 1.80540 A86 1.79954 0.00004 -0.00004 0.00008 0.00003 1.79957 A87 1.88001 0.00001 0.00000 0.00002 0.00002 1.88003 A88 2.20194 0.00001 0.00001 0.00007 0.00008 2.20201 A89 2.20123 -0.00001 0.00000 -0.00009 -0.00009 2.20114 A90 1.85174 -0.00002 -0.00002 -0.00013 -0.00015 1.85159 A91 2.20700 0.00001 0.00000 0.00006 0.00006 2.20706 A92 2.22444 0.00001 0.00002 0.00007 0.00009 2.22454 A93 1.84579 -0.00003 -0.00003 -0.00017 -0.00019 1.84559 A94 2.23038 0.00002 0.00003 0.00014 0.00017 2.23055 A95 2.20701 0.00001 0.00000 0.00003 0.00002 2.20704 A96 1.93005 0.00002 -0.00003 0.00004 0.00000 1.93005 A97 2.13875 0.00005 0.00012 0.00056 0.00068 2.13943 A98 2.21439 -0.00008 -0.00009 -0.00060 -0.00068 2.21370 A99 3.13225 0.00000 0.00001 -0.00005 -0.00003 3.13222 A100 3.12342 0.00009 -0.00011 0.00171 0.00159 3.12501 A101 3.14337 0.00000 0.00000 -0.00003 -0.00003 3.14334 A102 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D1 -0.00597 0.00000 0.00000 -0.00006 -0.00006 -0.00603 D2 -3.13046 0.00000 0.00001 0.00007 0.00008 -3.13038 D3 3.13436 0.00000 -0.00001 -0.00006 -0.00006 3.13430 D4 0.00987 0.00000 0.00000 0.00007 0.00008 0.00994 D5 -0.00154 0.00000 0.00001 -0.00013 -0.00012 -0.00166 D6 -3.12905 0.00000 0.00002 0.00002 0.00005 -3.12900 D7 3.14127 0.00000 0.00002 -0.00013 -0.00011 3.14115 D8 0.01376 0.00000 0.00003 0.00002 0.00005 0.01381 D9 3.14069 0.00001 0.00002 0.00040 0.00042 3.14111 D10 -0.00442 0.00000 0.00002 0.00028 0.00029 -0.00413 D11 -0.00218 0.00001 0.00001 0.00040 0.00042 -0.00177 D12 3.13589 0.00000 0.00001 0.00028 0.00029 3.13618 D13 0.00829 0.00000 -0.00002 0.00020 0.00019 0.00847 D14 -3.12933 0.00000 -0.00003 0.00000 -0.00003 -3.12936 D15 3.13332 0.00000 -0.00003 0.00008 0.00005 3.13337 D16 -0.00430 0.00000 -0.00004 -0.00012 -0.00016 -0.00446 D17 0.00680 0.00000 -0.00001 0.00018 0.00017 0.00697 D18 -3.13096 0.00000 -0.00002 0.00008 0.00006 -3.13090 D19 3.13411 0.00000 -0.00001 0.00002 0.00001 3.13412 D20 -0.00366 0.00000 -0.00002 -0.00007 -0.00010 -0.00375 D21 -0.00294 0.00000 0.00002 -0.00015 -0.00013 -0.00307 D22 3.13955 0.00000 0.00001 -0.00014 -0.00013 3.13942 D23 3.13467 0.00000 0.00003 0.00005 0.00008 3.13476 D24 -0.00602 0.00000 0.00002 0.00006 0.00009 -0.00593 D25 -0.00451 0.00000 -0.00001 -0.00003 -0.00004 -0.00455 D26 3.13618 0.00000 0.00000 -0.00005 -0.00005 3.13613 D27 3.13326 0.00000 0.00000 0.00006 0.00006 3.13333 D28 -0.00923 0.00000 0.00001 0.00004 0.00006 -0.00917 D29 -0.61195 -0.00001 -0.00007 -0.00058 -0.00065 -0.61260 D30 2.51555 -0.00001 -0.00010 -0.00080 -0.00090 2.51466 D31 2.53057 -0.00001 -0.00009 -0.00056 -0.00065 2.52992 D32 -0.62512 -0.00001 -0.00011 -0.00078 -0.00089 -0.62601 D33 2.34755 0.00000 0.00000 0.00014 0.00014 2.34769 D34 -0.80285 0.00000 0.00000 0.00036 0.00036 -0.80249 D35 -0.78012 0.00000 0.00002 0.00036 0.00038 -0.77973 D36 2.35267 0.00001 0.00003 0.00058 0.00061 2.35328 D37 2.36952 0.00001 0.00006 0.00082 0.00088 2.37041 D38 -0.78133 0.00001 0.00005 0.00108 0.00114 -0.78019 D39 -0.78600 0.00001 0.00004 0.00060 0.00064 -0.78536 D40 2.34634 0.00001 0.00003 0.00086 0.00089 2.34723 D41 3.13089 0.00000 0.00001 0.00007 0.00008 3.13097 D42 -0.00760 0.00000 0.00002 0.00013 0.00015 -0.00744 D43 -0.00202 0.00000 0.00001 -0.00015 -0.00014 -0.00215 D44 -3.14050 0.00000 0.00002 -0.00009 -0.00007 -3.14057 D45 3.13917 0.00000 -0.00001 -0.00023 -0.00023 3.13893 D46 -0.00395 0.00000 0.00000 -0.00017 -0.00016 -0.00411 D47 -0.01112 0.00000 0.00000 -0.00001 -0.00001 -0.01113 D48 3.12895 0.00000 0.00000 0.00005 0.00006 3.12901 D49 0.01174 0.00000 -0.00001 0.00019 0.00018 0.01192 D50 3.14114 0.00000 -0.00001 0.00003 0.00002 3.14116 D51 -3.13298 0.00000 -0.00002 0.00013 0.00011 -3.13287 D52 -0.00358 0.00000 -0.00002 -0.00003 -0.00005 -0.00364 D53 0.01471 0.00000 0.00000 0.00012 0.00012 0.01484 D54 3.13966 0.00000 -0.00001 0.00003 0.00001 3.13967 D55 -3.12535 0.00000 -0.00001 0.00006 0.00005 -3.12529 D56 -0.00040 0.00000 -0.00002 -0.00003 -0.00006 -0.00046 D57 -0.00823 0.00000 0.00000 -0.00007 -0.00007 -0.00830 D58 3.13604 0.00000 0.00000 -0.00012 -0.00011 3.13593 D59 -3.13755 0.00000 0.00001 0.00009 0.00010 -3.13746 D60 0.00673 0.00000 0.00001 0.00004 0.00005 0.00678 D61 -0.00499 0.00000 0.00000 -0.00009 -0.00008 -0.00507 D62 3.13392 0.00000 0.00000 -0.00004 -0.00004 3.13388 D63 -3.12982 0.00000 0.00002 0.00001 0.00003 -3.12979 D64 0.00909 0.00000 0.00001 0.00006 0.00007 0.00916 D65 3.12938 0.00000 0.00001 0.00005 0.00005 3.12944 D66 -0.00946 0.00000 0.00002 0.00010 0.00012 -0.00935 D67 -0.00308 0.00000 0.00001 -0.00021 -0.00020 -0.00327 D68 3.14126 0.00000 0.00002 -0.00016 -0.00013 3.14113 D69 3.14061 0.00000 0.00000 -0.00021 -0.00021 3.14040 D70 -0.00041 0.00000 0.00001 -0.00017 -0.00017 -0.00058 D71 -0.01014 0.00000 -0.00001 0.00005 0.00004 -0.01009 D72 3.13203 0.00000 0.00000 0.00009 0.00008 3.13211 D73 0.01225 0.00000 -0.00001 0.00021 0.00020 0.01245 D74 3.14056 0.00000 -0.00002 0.00005 0.00004 3.14059 D75 -3.13211 0.00000 -0.00002 0.00016 0.00014 -3.13198 D76 -0.00380 0.00000 -0.00003 0.00000 -0.00003 -0.00383 D77 0.01436 0.00000 0.00000 0.00011 0.00011 0.01447 D78 3.14135 0.00000 -0.00001 -0.00001 -0.00002 3.14132 D79 -3.12781 0.00000 -0.00001 0.00008 0.00007 -3.12774 D80 -0.00082 0.00000 -0.00002 -0.00004 -0.00006 -0.00089 D81 -0.00810 0.00000 0.00000 -0.00005 -0.00005 -0.00815 D82 3.13457 0.00000 0.00000 -0.00011 -0.00011 3.13446 D83 -3.13632 0.00000 0.00001 0.00011 0.00012 -3.13620 D84 0.00635 0.00000 0.00001 0.00005 0.00006 0.00641 D85 -0.00520 0.00000 0.00001 -0.00011 -0.00010 -0.00530 D86 3.13532 0.00000 0.00001 -0.00005 -0.00004 3.13528 D87 -3.13209 0.00000 0.00002 0.00001 0.00003 -3.13206 D88 0.00843 0.00000 0.00002 0.00007 0.00009 0.00852 D89 3.13846 0.00000 -0.00001 0.00006 0.00005 3.13851 D90 0.00005 0.00000 -0.00001 0.00017 0.00017 0.00022 D91 -3.13770 0.00000 0.00001 -0.00010 -0.00009 -3.13779 D92 0.00273 0.00000 0.00001 0.00011 0.00012 0.00285 D93 0.00075 0.00000 0.00001 -0.00021 -0.00021 0.00055 D94 3.14119 0.00000 0.00001 0.00000 0.00001 3.14119 D95 -3.13930 0.00000 0.00000 0.00001 0.00001 -3.13929 D96 0.00134 0.00000 0.00000 -0.00006 -0.00005 0.00129 D97 0.00082 0.00000 0.00000 -0.00003 -0.00003 0.00078 D98 3.14146 0.00000 0.00000 -0.00010 -0.00010 3.14136 D99 -0.00088 0.00000 0.00000 -0.00007 -0.00007 -0.00094 D100 -3.14018 0.00000 0.00001 0.00000 0.00000 -3.14017 D101 -0.00071 0.00000 0.00000 0.00004 0.00004 -0.00067 D102 -3.13889 0.00000 0.00000 0.00001 0.00001 -3.13887 D103 3.13871 0.00000 0.00000 -0.00003 -0.00003 3.13868 D104 0.00053 0.00000 0.00000 -0.00005 -0.00006 0.00047 D105 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00053 D106 -3.14064 0.00000 0.00000 0.00012 0.00012 -3.14053 D107 -0.00120 0.00000 -0.00001 0.00015 0.00015 -0.00105 D108 3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14150 D109 3.13898 0.00000 -0.00001 0.00006 0.00005 3.13903 D110 -0.00144 0.00000 -0.00001 -0.00016 -0.00017 -0.00160 D111 3.13079 0.00000 0.00000 0.00016 0.00016 3.13095 D112 -0.01146 0.00000 0.00000 0.00007 0.00007 -0.01140 D113 -0.01019 0.00000 0.00000 0.00009 0.00009 -0.01011 D114 3.13074 0.00000 0.00000 0.00000 -0.00001 3.13073 D115 -3.14106 0.00000 -0.00001 -0.00001 -0.00002 -3.14108 D116 -0.00094 0.00000 0.00000 -0.00006 -0.00006 -0.00100 D117 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00003 D118 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D119 3.14119 0.00000 0.00001 0.00001 0.00002 3.14121 D120 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D121 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D122 -3.14058 0.00000 0.00000 -0.00004 -0.00004 -3.14062 D123 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D124 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 D125 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D126 0.00009 0.00000 0.00000 0.00002 0.00001 0.00010 D127 -0.00005 0.00000 0.00001 -0.00004 -0.00004 -0.00008 D128 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D129 3.14066 0.00000 0.00000 -0.00003 -0.00003 3.14063 D130 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D131 -3.14146 0.00000 0.00000 0.00006 0.00006 -3.14140 D132 0.00058 0.00000 0.00000 0.00005 0.00005 0.00062 D133 0.00145 0.00000 0.00000 0.00005 0.00005 0.00150 D134 -3.13970 0.00000 0.00000 0.00004 0.00004 -3.13966 D135 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D136 3.14050 0.00000 0.00000 0.00002 0.00002 3.14052 D137 3.14050 0.00000 0.00000 0.00002 0.00002 3.14052 D138 -0.00209 0.00000 0.00000 0.00002 0.00002 -0.00206 D139 3.14106 0.00000 0.00000 -0.00007 -0.00007 3.14098 D140 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D141 -3.14056 0.00000 0.00000 0.00005 0.00005 -3.14051 D142 -0.00233 0.00000 0.00000 0.00007 0.00008 -0.00225 D143 0.00043 0.00000 0.00000 -0.00003 -0.00003 0.00040 D144 3.13867 0.00000 0.00000 -0.00001 -0.00001 3.13866 D145 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D146 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D147 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D148 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-5.631643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471088 -0.156052 -0.106915 2 6 0 2.107202 0.972183 0.435120 3 6 0 2.284998 -1.189998 -0.601979 4 6 0 3.489882 1.065069 0.489256 5 1 0 1.530352 1.796379 0.841408 6 6 0 3.665378 -1.098985 -0.558842 7 1 0 1.811647 -2.062288 -1.034287 8 6 0 4.298034 0.030436 -0.009194 9 1 0 3.951147 1.942854 0.923479 10 1 0 4.267470 -1.906309 -0.956546 11 7 0 5.704575 0.121390 0.041237 12 6 0 6.351999 1.379046 -0.131301 13 6 0 7.388142 1.766348 0.727811 14 6 0 5.967871 2.239626 -1.168074 15 6 0 8.027011 2.990182 0.548670 16 1 0 7.690403 1.104905 1.530784 17 6 0 6.601003 3.468330 -1.330674 18 1 0 5.175009 1.941193 -1.843542 19 6 0 7.635346 3.850128 -0.476642 20 1 0 8.827194 3.276415 1.222075 21 1 0 6.293928 4.122832 -2.138834 22 1 0 8.131299 4.804378 -0.610057 23 6 0 6.494077 -1.040436 0.282699 24 6 0 7.645663 -1.283423 -0.476679 25 6 0 6.135598 -1.947730 1.288077 26 6 0 8.423135 -2.411269 -0.229381 27 1 0 7.927834 -0.585653 -1.255886 28 6 0 6.909644 -3.081230 1.518296 29 1 0 5.251028 -1.761453 1.885192 30 6 0 8.058601 -3.318776 0.764550 31 1 0 9.311331 -2.586510 -0.826102 32 1 0 6.619593 -3.774193 2.300205 33 1 0 8.662577 -4.199202 0.949968 34 6 0 0.023072 -0.290771 -0.171566 35 6 0 -1.920580 -1.035112 -0.524934 36 6 0 -2.122514 0.195065 0.071023 37 6 0 -5.486378 -0.679557 -0.334104 38 6 0 -7.650719 -1.271454 -0.614475 39 6 0 -7.617477 -0.012031 0.011773 40 1 0 -8.543044 -1.813821 -0.879372 41 6 0 -4.058277 -0.559012 -0.283999 42 6 0 -8.618494 0.881012 0.463898 43 1 0 -8.258490 1.799922 0.917976 44 6 0 -9.986772 0.754274 0.412356 45 6 0 -10.813136 1.791273 0.935098 46 6 0 -10.645233 -0.377165 -0.144395 47 7 0 -11.475009 2.638789 1.362308 48 7 0 -11.163721 -1.305248 -0.601144 49 7 0 -0.616762 -1.350515 -0.681283 50 7 0 -3.426536 0.506861 0.228802 51 6 0 -6.334203 -1.683833 -0.828072 52 1 0 -6.024391 -2.607824 -1.291070 53 7 0 -0.857124 0.681936 0.301165 54 1 0 -0.606801 1.559795 0.724687 55 7 0 -3.181468 -1.527831 -0.757578 56 1 0 -3.432553 -2.407595 -1.179589 57 7 0 -6.274403 0.310208 0.163270 58 1 0 -5.896159 1.150199 0.577654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971782 0.0235376 0.0222685 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9069293116 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000008 0.000012 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125808 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012955 0.000015802 0.000010287 2 6 0.000028608 -0.000003328 0.000004433 3 6 0.000019767 -0.000009487 -0.000014288 4 6 -0.000031506 -0.000002312 0.000000572 5 1 -0.000014108 0.000002234 0.000000535 6 6 0.000004102 0.000008297 0.000000648 7 1 -0.000012058 0.000009822 0.000008974 8 6 -0.000030683 -0.000014031 -0.000003920 9 1 0.000005315 -0.000003777 0.000001170 10 1 0.000003051 0.000001872 0.000000585 11 7 0.000062920 -0.000011010 -0.000003586 12 6 -0.000020908 -0.000020181 -0.000001441 13 6 0.000022125 0.000014028 -0.000000869 14 6 -0.000002359 0.000023841 -0.000009351 15 6 -0.000016248 0.000000205 -0.000010867 16 1 -0.000004793 -0.000001463 -0.000000750 17 6 0.000012306 -0.000010791 0.000010785 18 1 0.000003244 -0.000006485 0.000002143 19 6 -0.000004752 -0.000010595 0.000001971 20 1 0.000003828 -0.000001897 0.000001410 21 1 -0.000002995 0.000000562 -0.000001502 22 1 0.000001847 0.000000956 -0.000000896 23 6 -0.000036009 0.000030786 0.000004021 24 6 0.000029964 -0.000010885 0.000004832 25 6 -0.000000430 -0.000028225 0.000008783 26 6 -0.000018332 -0.000002997 0.000011125 27 1 -0.000005613 -0.000001864 0.000000884 28 6 0.000011930 0.000013359 -0.000010627 29 1 0.000002980 0.000003567 -0.000000563 30 6 -0.000005350 0.000005670 -0.000001421 31 1 0.000003451 0.000000993 -0.000000150 32 1 -0.000004545 -0.000001920 0.000002329 33 1 0.000000749 -0.000002006 0.000002428 34 6 -0.000007111 -0.000007770 0.000008879 35 6 -0.000025745 -0.000035089 -0.000017575 36 6 0.000030284 0.000032336 0.000010627 37 6 -0.000033968 0.000060526 0.000029961 38 6 0.000017110 -0.000002760 -0.000001633 39 6 -0.000017437 0.000003095 0.000002111 40 1 -0.000005017 -0.000001518 -0.000000480 41 6 -0.000032223 0.000065440 0.000034513 42 6 -0.000008442 0.000011809 0.000003254 43 1 0.000001040 -0.000000473 -0.000002463 44 6 0.000044980 -0.000004223 -0.000002941 45 6 -0.000034945 0.000036231 0.000015101 46 6 -0.000050261 -0.000013072 -0.000008444 47 7 0.000028994 -0.000033201 -0.000018770 48 7 0.000036226 0.000016058 0.000006980 49 7 0.000002566 0.000043543 0.000016125 50 7 -0.000004081 -0.000067459 -0.000028222 51 6 -0.000021714 -0.000013502 -0.000007441 52 1 -0.000007117 0.000001385 -0.000000455 53 7 0.000009478 -0.000024931 -0.000014768 54 1 -0.000003202 -0.000001154 -0.000009123 55 7 0.000022864 -0.000018182 -0.000007619 56 1 0.000007266 0.000014775 0.000004943 57 7 0.000042958 -0.000044600 -0.000026822 58 1 -0.000010956 -0.000006006 -0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067459 RMS 0.000018838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056454 RMS 0.000009982 Search for a local minimum. Step number 4 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.73D-07 DEPred=-5.63D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.85D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01204 0.01359 0.01363 0.01425 0.01501 Eigenvalues --- 0.01642 0.01760 0.01814 0.01862 0.01866 Eigenvalues --- 0.01882 0.01885 0.01890 0.01897 0.01913 Eigenvalues --- 0.01921 0.01944 0.02005 0.02022 0.02028 Eigenvalues --- 0.02053 0.02065 0.02087 0.02092 0.02094 Eigenvalues --- 0.02094 0.02100 0.02113 0.02133 0.02135 Eigenvalues --- 0.02136 0.02146 0.02147 0.02152 0.02152 Eigenvalues --- 0.02156 0.02160 0.02171 0.02171 0.02172 Eigenvalues --- 0.02179 0.02181 0.02181 0.02189 0.02189 Eigenvalues --- 0.02191 0.02191 0.02192 0.02208 0.02253 Eigenvalues --- 0.02340 0.02425 0.02425 0.04910 0.04911 Eigenvalues --- 0.04913 0.05938 0.12374 0.15982 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16103 0.20075 0.21999 0.22000 Eigenvalues --- 0.22000 0.22001 0.22008 0.22810 0.22867 Eigenvalues --- 0.23009 0.23477 0.23498 0.23716 0.23918 Eigenvalues --- 0.23990 0.24029 0.24944 0.24998 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26125 0.32240 Eigenvalues --- 0.35267 0.35427 0.35479 0.35483 0.35483 Eigenvalues --- 0.35505 0.35556 0.35562 0.35594 0.35605 Eigenvalues --- 0.35609 0.35616 0.35683 0.35710 0.35719 Eigenvalues --- 0.36136 0.36420 0.37993 0.38865 0.40626 Eigenvalues --- 0.40979 0.41298 0.41501 0.41658 0.41704 Eigenvalues --- 0.41736 0.41933 0.41981 0.42030 0.42124 Eigenvalues --- 0.42241 0.42252 0.43348 0.43369 0.43920 Eigenvalues --- 0.44762 0.44903 0.45139 0.45651 0.45826 Eigenvalues --- 0.45839 0.46032 0.46154 0.46367 0.46458 Eigenvalues --- 0.46553 0.46680 0.46767 0.46773 0.46926 Eigenvalues --- 0.47109 0.47197 0.48030 0.48588 0.49732 Eigenvalues --- 0.50595 0.51139 0.53275 0.53661 0.55183 Eigenvalues --- 0.58169 1.29884 1.29973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.28527613D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99723 0.02603 -0.02223 -0.00103 Iteration 1 RMS(Cart)= 0.00059193 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 -0.00001 0.00000 -0.00002 -0.00002 2.65325 R2 2.65679 0.00001 -0.00001 -0.00003 -0.00004 2.65675 R3 2.75089 0.00002 -0.00001 0.00004 0.00004 2.75092 R4 2.62077 -0.00002 0.00001 -0.00005 -0.00005 2.62073 R5 2.05027 0.00001 0.00000 0.00002 0.00002 2.05028 R6 2.61547 0.00000 0.00001 0.00000 0.00001 2.61549 R7 2.04566 -0.00001 0.00000 -0.00002 -0.00002 2.04564 R8 2.65372 0.00001 0.00000 0.00001 0.00001 2.65373 R9 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R10 2.65771 -0.00001 0.00000 -0.00006 -0.00006 2.65765 R11 2.04620 0.00000 0.00000 0.00000 0.00000 2.04619 R12 2.66523 0.00003 0.00000 0.00008 0.00008 2.66531 R13 2.69286 -0.00001 0.00000 -0.00003 -0.00002 2.69284 R14 2.69341 -0.00002 0.00000 -0.00006 -0.00006 2.69335 R15 2.64674 0.00001 0.00000 0.00000 0.00000 2.64674 R16 2.64767 0.00001 0.00000 0.00001 0.00001 2.64768 R17 2.63074 -0.00001 0.00000 -0.00004 -0.00003 2.63070 R18 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04721 R19 2.63005 -0.00001 0.00000 -0.00004 -0.00003 2.63002 R20 2.04750 0.00000 0.00000 -0.00001 -0.00001 2.04749 R21 2.63491 -0.00001 0.00000 -0.00005 -0.00004 2.63487 R22 2.04902 0.00000 0.00000 0.00001 0.00000 2.04903 R23 2.63548 -0.00001 0.00000 -0.00004 -0.00004 2.63544 R24 2.04910 0.00000 0.00000 0.00000 0.00000 2.04911 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64686 0.00001 0.00000 0.00001 0.00001 2.64687 R27 2.64729 0.00001 0.00000 0.00001 0.00001 2.64730 R28 2.63049 -0.00001 0.00000 -0.00004 -0.00003 2.63046 R29 2.04725 0.00000 0.00000 -0.00001 -0.00001 2.04724 R30 2.63003 -0.00001 0.00000 -0.00004 -0.00003 2.62999 R31 2.04729 0.00000 0.00000 -0.00001 -0.00001 2.04728 R32 2.63503 -0.00001 0.00000 -0.00005 -0.00005 2.63499 R33 2.04900 0.00000 0.00000 0.00001 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0.00000 0.00003 0.00003 -3.14014 D129 3.14063 0.00000 0.00000 0.00003 0.00003 3.14065 D130 0.00055 0.00000 0.00000 0.00001 0.00000 0.00055 D131 -3.14140 0.00000 0.00000 0.00004 0.00004 -3.14136 D132 0.00062 0.00000 0.00000 0.00003 0.00003 0.00066 D133 0.00150 0.00000 0.00000 0.00003 0.00003 0.00153 D134 -3.13966 0.00000 0.00000 0.00002 0.00002 -3.13963 D135 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D136 3.14052 0.00000 0.00000 0.00003 0.00003 3.14055 D137 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D138 -0.00206 0.00000 0.00000 0.00004 0.00004 -0.00203 D139 3.14098 0.00000 0.00000 0.00001 0.00001 3.14100 D140 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D141 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14051 D142 -0.00225 0.00000 0.00000 0.00003 0.00003 -0.00222 D143 0.00040 0.00000 0.00000 0.00003 0.00003 0.00042 D144 3.13866 0.00000 0.00000 0.00005 0.00005 3.13870 D145 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D146 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D147 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D148 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-9.204383D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471176 -0.155806 -0.106764 2 6 0 2.107425 0.972018 0.435942 3 6 0 2.284948 -1.189496 -0.602538 4 6 0 3.490096 1.064729 0.490007 5 1 0 1.530650 1.795992 0.842808 6 6 0 3.665347 -1.098653 -0.559465 7 1 0 1.811436 -2.061453 -1.035314 8 6 0 4.298128 0.030348 -0.009175 9 1 0 3.951490 1.942177 0.924767 10 1 0 4.267332 -1.905773 -0.957744 11 7 0 5.704720 0.121197 0.041159 12 6 0 6.352104 1.378860 -0.131370 13 6 0 7.388480 1.766083 0.727498 14 6 0 5.967703 2.239575 -1.167934 15 6 0 8.027251 2.989947 0.548341 16 1 0 7.690954 1.104564 1.530321 17 6 0 6.600769 3.468292 -1.330536 18 1 0 5.174704 1.941186 -1.843251 19 6 0 7.635306 3.850007 -0.476737 20 1 0 8.827619 3.276093 1.221566 21 1 0 6.293445 4.122895 -2.138524 22 1 0 8.131204 4.804288 -0.610158 23 6 0 6.494121 -1.040650 0.282673 24 6 0 7.646077 -1.283415 -0.476225 25 6 0 6.135252 -1.948234 1.287659 26 6 0 8.423460 -2.411287 -0.228868 27 1 0 7.928552 -0.585471 -1.255158 28 6 0 6.909249 -3.081736 1.517924 29 1 0 5.250443 -1.762140 1.884466 30 6 0 8.058532 -3.319058 0.764644 31 1 0 9.311937 -2.586316 -0.825236 32 1 0 6.618853 -3.774913 2.299518 33 1 0 8.662460 -4.199509 0.950109 34 6 0 0.023130 -0.290397 -0.171465 35 6 0 -1.920632 -1.034525 -0.525114 36 6 0 -2.122436 0.195490 0.071197 37 6 0 -5.486450 -0.678944 -0.334070 38 6 0 -7.650680 -1.271156 -0.614660 39 6 0 -7.617659 -0.011876 0.011833 40 1 0 -8.542898 -1.813634 -0.879704 41 6 0 -4.058349 -0.558349 -0.283926 42 6 0 -8.618824 0.880921 0.464090 43 1 0 -8.259079 1.799835 0.918348 44 6 0 -9.987035 0.753801 0.412406 45 6 0 -10.813790 1.790461 0.935238 46 6 0 -10.645098 -0.377744 -0.144597 47 7 0 -11.475905 2.637715 1.362536 48 7 0 -11.162344 -1.306310 -0.601736 49 7 0 -0.616791 -1.349874 -0.681554 50 7 0 -3.426467 0.507251 0.229110 51 6 0 -6.334099 -1.683255 -0.828320 52 1 0 -6.024173 -2.607095 -1.291526 53 7 0 -0.857029 0.682259 0.301421 54 1 0 -0.606679 1.560036 0.725059 55 7 0 -3.181546 -1.527104 -0.757863 56 1 0 -3.432675 -2.406694 -1.180145 57 7 0 -6.274621 0.310535 0.163443 58 1 0 -5.896703 1.150527 0.578052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972069 0.0235372 0.0222683 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9194379472 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000002 -0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125818 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000501 0.000012679 0.000004790 2 6 0.000003387 0.000005794 0.000006635 3 6 0.000021611 -0.000019387 -0.000013459 4 6 -0.000005045 -0.000000849 0.000003190 5 1 -0.000008901 -0.000000885 0.000001215 6 6 -0.000000557 0.000000863 -0.000002810 7 1 -0.000010453 0.000001888 0.000002956 8 6 -0.000024737 -0.000001361 0.000001144 9 1 0.000007105 -0.000000321 0.000000709 10 1 0.000004756 -0.000000826 0.000000945 11 7 0.000041494 -0.000006456 -0.000000762 12 6 -0.000015515 -0.000018453 -0.000004810 13 6 0.000011125 0.000003896 0.000005413 14 6 -0.000005698 0.000007791 -0.000006914 15 6 0.000000642 -0.000000982 0.000003965 16 1 -0.000001964 -0.000002940 0.000001106 17 6 0.000000222 -0.000000481 -0.000003159 18 1 -0.000000627 -0.000004697 0.000000199 19 6 0.000004215 0.000006820 -0.000001940 20 1 0.000002320 -0.000000646 0.000001047 21 1 -0.000001106 0.000000154 -0.000001732 22 1 0.000001221 0.000000005 -0.000000822 23 6 -0.000026785 0.000026304 0.000005757 24 6 0.000017041 -0.000004657 -0.000003166 25 6 -0.000006809 -0.000011517 0.000005540 26 6 -0.000000513 0.000001403 -0.000003409 27 1 -0.000002704 0.000000770 -0.000000374 28 6 0.000000256 -0.000000491 0.000002560 29 1 -0.000001345 0.000002670 0.000000724 30 6 0.000004298 -0.000009480 0.000004814 31 1 0.000001934 -0.000000449 0.000000183 32 1 -0.000002674 -0.000001440 0.000002638 33 1 0.000000028 -0.000001289 0.000002174 34 6 -0.000022019 0.000014100 -0.000008969 35 6 0.000008864 -0.000016743 -0.000014718 36 6 -0.000011415 0.000025789 0.000003463 37 6 -0.000000556 0.000014433 0.000003333 38 6 0.000013754 -0.000019981 -0.000014672 39 6 -0.000001128 0.000017591 0.000011342 40 1 0.000000578 0.000001582 0.000000322 41 6 0.000019902 0.000011623 0.000004065 42 6 0.000002171 -0.000005773 -0.000005535 43 1 0.000003632 0.000002123 -0.000001013 44 6 -0.000022485 0.000020102 0.000008552 45 6 0.000004003 0.000005212 0.000000207 46 6 0.000018548 -0.000016302 -0.000009029 47 7 -0.000000597 -0.000000246 -0.000002538 48 7 -0.000009373 0.000007055 0.000001967 49 7 -0.000004176 -0.000008358 0.000010933 50 7 -0.000003831 -0.000006079 -0.000001013 51 6 -0.000018932 -0.000011022 -0.000001727 52 1 -0.000000305 -0.000001199 -0.000000496 53 7 0.000008434 -0.000029381 0.000001268 54 1 0.000000011 0.000011733 0.000000472 55 7 0.000006167 0.000009880 0.000008051 56 1 0.000001609 -0.000007302 -0.000004250 57 7 -0.000011912 -0.000010326 -0.000008074 58 1 0.000012332 0.000008059 0.000003710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041494 RMS 0.000009583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024526 RMS 0.000005418 Search for a local minimum. Step number 5 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.32D-08 DEPred=-9.20D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00832 0.01361 0.01365 0.01425 0.01484 Eigenvalues --- 0.01641 0.01771 0.01814 0.01862 0.01866 Eigenvalues --- 0.01882 0.01885 0.01890 0.01895 0.01912 Eigenvalues --- 0.01921 0.01944 0.02006 0.02019 0.02028 Eigenvalues --- 0.02065 0.02076 0.02090 0.02094 0.02094 Eigenvalues --- 0.02095 0.02103 0.02113 0.02132 0.02135 Eigenvalues --- 0.02136 0.02146 0.02147 0.02152 0.02153 Eigenvalues --- 0.02156 0.02160 0.02171 0.02171 0.02172 Eigenvalues --- 0.02180 0.02181 0.02181 0.02186 0.02189 Eigenvalues --- 0.02190 0.02191 0.02192 0.02208 0.02260 Eigenvalues --- 0.02342 0.02425 0.02425 0.04910 0.04911 Eigenvalues --- 0.04921 0.07224 0.13486 0.15503 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16026 0.16067 0.20442 0.21928 0.21999 Eigenvalues --- 0.22000 0.22000 0.22024 0.22762 0.22950 Eigenvalues --- 0.23086 0.23435 0.23477 0.23778 0.23913 Eigenvalues --- 0.23937 0.24125 0.24534 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26029 0.27130 0.32280 Eigenvalues --- 0.35268 0.35413 0.35478 0.35483 0.35483 Eigenvalues --- 0.35484 0.35555 0.35558 0.35595 0.35606 Eigenvalues --- 0.35609 0.35626 0.35685 0.35710 0.35748 Eigenvalues --- 0.36144 0.36434 0.37786 0.39203 0.40381 Eigenvalues --- 0.40708 0.41096 0.41358 0.41540 0.41693 Eigenvalues --- 0.41735 0.41900 0.41980 0.42003 0.42081 Eigenvalues --- 0.42241 0.42251 0.42942 0.43515 0.43906 Eigenvalues --- 0.44695 0.44871 0.44953 0.45693 0.45825 Eigenvalues --- 0.45838 0.46027 0.46154 0.46368 0.46395 Eigenvalues --- 0.46569 0.46668 0.46767 0.46775 0.46930 Eigenvalues --- 0.47109 0.47191 0.48129 0.49489 0.50111 Eigenvalues --- 0.50786 0.53257 0.53505 0.54035 0.55656 Eigenvalues --- 0.57936 1.29857 1.29986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85062462D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99504 0.05338 -0.06270 0.01152 0.00276 Iteration 1 RMS(Cart)= 0.00043987 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 0.00000 0.00000 0.00000 0.00000 2.65325 R2 2.65675 0.00002 -0.00001 0.00004 0.00002 2.65677 R3 2.75092 0.00001 0.00000 0.00002 0.00002 2.75095 R4 2.62073 0.00000 -0.00001 -0.00001 -0.00002 2.62071 R5 2.05028 0.00000 0.00000 0.00002 0.00002 2.05030 R6 2.61549 0.00000 -0.00001 0.00001 0.00000 2.61549 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04563 R8 2.65373 0.00000 0.00000 0.00001 0.00001 2.65374 R9 2.04564 0.00000 0.00000 0.00001 0.00001 2.04564 R10 2.65765 0.00000 -0.00001 -0.00001 -0.00002 2.65763 R11 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R12 2.66531 0.00002 0.00000 0.00006 0.00006 2.66538 R13 2.69284 0.00000 0.00000 -0.00002 -0.00002 2.69282 R14 2.69335 -0.00001 -0.00001 -0.00004 -0.00005 2.69331 R15 2.64674 0.00001 -0.00001 0.00003 0.00002 2.64677 R16 2.64768 0.00001 0.00000 0.00003 0.00002 2.64770 R17 2.63070 0.00001 -0.00001 0.00001 0.00000 2.63070 R18 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R19 2.63002 0.00001 -0.00001 0.00001 0.00000 2.63002 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63487 0.00001 -0.00001 0.00001 0.00000 2.63487 R22 2.04903 0.00000 0.00000 0.00001 0.00001 2.04903 R23 2.63544 0.00001 -0.00001 0.00001 0.00000 2.63544 R24 2.04911 0.00000 0.00000 0.00001 0.00001 2.04911 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04787 R26 2.64687 0.00002 -0.00001 0.00004 0.00003 2.64691 R27 2.64730 0.00001 0.00000 0.00003 0.00003 2.64733 R28 2.63046 0.00000 -0.00001 0.00001 -0.00001 2.63045 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R30 2.62999 0.00001 -0.00001 0.00001 0.00000 2.62999 R31 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R32 2.63499 0.00001 -0.00001 0.00001 0.00000 2.63499 R33 2.04901 0.00000 0.00000 0.00001 0.00001 2.04902 R34 2.63520 0.00001 -0.00001 0.00001 0.00000 2.63520 R35 2.04904 0.00000 0.00000 0.00001 0.00001 2.04904 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52982 0.00000 0.00000 -0.00002 -0.00002 2.52980 R38 2.63504 -0.00001 0.00000 -0.00002 -0.00003 2.63501 R39 2.61114 0.00002 0.00000 0.00003 0.00003 2.61117 R40 2.55212 -0.00001 0.00000 0.00000 0.00000 2.55213 R41 2.59568 -0.00001 0.00000 -0.00003 -0.00003 2.59565 R42 2.55122 -0.00001 0.00000 0.00000 -0.00001 2.55122 R43 2.59877 -0.00001 0.00000 -0.00002 -0.00002 2.59875 R44 2.70998 0.00001 -0.00001 0.00002 0.00002 2.71000 R45 2.65332 0.00002 -0.00001 0.00005 0.00004 2.65336 R46 2.56878 -0.00001 -0.00002 -0.00004 -0.00006 2.56872 R47 2.65866 0.00002 0.00000 0.00003 0.00003 2.65869 R48 2.03581 0.00000 -0.00001 0.00000 0.00000 2.03581 R49 2.63809 -0.00001 -0.00001 -0.00001 -0.00002 2.63807 R50 2.67512 0.00001 0.00001 0.00000 0.00001 2.67512 R51 2.62576 0.00000 0.00000 0.00001 0.00001 2.62576 R52 2.53391 -0.00001 -0.00001 -0.00006 -0.00006 2.53385 R53 2.62657 0.00000 0.00000 0.00005 0.00006 2.62663 R54 2.05291 0.00000 -0.00001 0.00000 0.00000 2.05291 R55 2.59852 0.00001 0.00000 0.00000 0.00000 2.59851 R56 2.69347 0.00000 0.00000 0.00001 0.00001 2.69348 R57 2.68826 0.00001 0.00000 0.00002 0.00001 2.68827 R58 2.18655 0.00000 -0.00001 -0.00001 -0.00001 2.18654 R59 2.18650 0.00000 0.00000 -0.00001 -0.00001 2.18649 R60 2.03889 0.00000 0.00000 0.00000 0.00000 2.03889 R61 1.90163 0.00001 -0.00001 0.00002 0.00001 1.90163 R62 1.90391 0.00001 -0.00001 0.00001 0.00000 1.90390 R63 1.90882 0.00001 -0.00001 0.00002 0.00000 1.90882 A1 2.05400 0.00001 0.00000 0.00003 0.00003 2.05403 A2 2.14386 -0.00001 0.00002 -0.00004 -0.00002 2.14385 A3 2.08532 0.00000 -0.00002 0.00001 -0.00001 2.08531 A4 2.11831 -0.00001 0.00000 -0.00003 -0.00003 2.11828 A5 2.11075 -0.00001 0.00000 -0.00004 -0.00004 2.11071 A6 2.05401 0.00001 0.00000 0.00007 0.00007 2.05407 A7 2.11539 -0.00001 0.00000 -0.00002 -0.00001 2.11537 A8 2.07149 -0.00001 -0.00001 -0.00006 -0.00007 2.07143 A9 2.09622 0.00001 0.00001 0.00007 0.00008 2.09630 A10 2.10665 0.00000 0.00000 0.00000 0.00000 2.10665 A11 2.08840 0.00001 0.00000 0.00004 0.00004 2.08843 A12 2.08813 -0.00001 0.00000 -0.00004 -0.00004 2.08809 A13 2.11019 0.00000 0.00000 -0.00002 -0.00002 2.11017 A14 2.08761 0.00001 0.00000 0.00003 0.00003 2.08764 A15 2.08538 0.00000 0.00000 -0.00001 -0.00001 2.08537 A16 2.06179 0.00001 0.00000 0.00003 0.00003 2.06183 A17 2.11030 -0.00001 0.00000 -0.00003 -0.00002 2.11027 A18 2.11109 0.00000 0.00000 -0.00001 -0.00001 2.11109 A19 2.10088 -0.00001 0.00000 -0.00007 -0.00007 2.10081 A20 2.10122 -0.00001 0.00000 -0.00003 -0.00003 2.10119 A21 2.08100 0.00002 0.00001 0.00009 0.00010 2.08110 A22 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A23 2.10263 0.00000 0.00000 -0.00001 -0.00001 2.10262 A24 2.07927 0.00000 0.00000 -0.00002 -0.00002 2.07925 A25 2.09864 0.00000 0.00000 0.00001 0.00000 2.09864 A26 2.08542 0.00000 0.00000 -0.00002 -0.00002 2.08540 A27 2.09912 0.00000 0.00000 0.00001 0.00001 2.09914 A28 2.09901 0.00000 0.00000 0.00001 0.00001 2.09902 A29 2.08603 0.00000 0.00000 -0.00003 -0.00003 2.08601 A30 2.09814 0.00000 0.00000 0.00002 0.00002 2.09816 A31 2.10356 0.00000 0.00000 0.00001 0.00001 2.10357 A32 2.08380 0.00000 0.00000 -0.00001 -0.00001 2.08379 A33 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A34 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A35 2.08416 0.00000 0.00000 -0.00001 -0.00001 2.08415 A36 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A37 2.08264 0.00000 0.00000 -0.00001 -0.00001 2.08263 A38 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A39 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A40 2.10017 0.00000 0.00000 0.00001 0.00001 2.10019 A41 2.10343 0.00000 0.00000 0.00002 0.00002 2.10345 A42 2.07955 -0.00001 0.00000 -0.00003 -0.00003 2.07952 A43 2.09840 0.00000 0.00000 0.00001 0.00001 2.09841 A44 2.08558 0.00000 0.00000 -0.00002 -0.00002 2.08556 A45 2.09920 0.00000 0.00000 0.00001 0.00001 2.09921 A46 2.09888 0.00000 0.00000 0.00001 0.00001 2.09889 A47 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A48 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 A49 2.10361 0.00000 0.00000 0.00001 0.00001 2.10362 A50 2.08366 0.00000 0.00000 -0.00001 -0.00002 2.08365 A51 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A52 2.10317 0.00000 0.00000 0.00002 0.00002 2.10319 A53 2.08402 0.00000 0.00000 -0.00002 -0.00002 2.08399 A54 2.09590 0.00000 0.00000 0.00000 0.00000 2.09591 A55 2.08264 0.00000 0.00000 -0.00002 -0.00002 2.08263 A56 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A57 2.10033 0.00000 0.00000 0.00001 0.00001 2.10033 A58 2.17195 0.00000 -0.00001 0.00002 0.00001 2.17195 A59 2.15114 -0.00001 0.00002 -0.00004 -0.00002 2.15112 A60 1.96009 0.00001 0.00000 0.00002 0.00002 1.96011 A61 1.98106 0.00000 -0.00001 0.00000 -0.00001 1.98104 A62 1.83204 0.00000 0.00001 -0.00001 -0.00001 1.83204 A63 2.47008 0.00000 0.00001 0.00001 0.00002 2.47010 A64 1.97917 0.00000 -0.00001 0.00001 0.00000 1.97917 A65 1.82652 -0.00001 0.00001 -0.00001 0.00000 1.82652 A66 2.47749 0.00000 0.00000 0.00000 0.00001 2.47750 A67 2.30994 0.00001 0.00000 0.00000 0.00000 2.30994 A68 2.09833 -0.00001 0.00000 0.00000 0.00000 2.09832 A69 1.87492 0.00000 0.00000 0.00001 0.00000 1.87492 A70 2.18917 0.00000 0.00000 0.00000 0.00000 2.18917 A71 1.88624 0.00000 0.00000 0.00001 0.00001 1.88625 A72 2.20777 0.00000 0.00000 -0.00001 -0.00001 2.20776 A73 2.33252 0.00002 0.00001 0.00005 0.00006 2.33258 A74 1.85351 -0.00001 -0.00001 -0.00001 -0.00002 1.85349 A75 2.09716 -0.00001 -0.00001 -0.00003 -0.00004 2.09712 A76 2.15255 -0.00001 0.00000 0.00001 0.00001 2.15256 A77 2.16238 0.00001 0.00000 -0.00001 -0.00001 2.16236 A78 1.96826 0.00001 0.00000 0.00001 0.00000 1.96826 A79 2.01846 -0.00001 0.00000 -0.00001 -0.00002 2.01844 A80 2.25672 0.00002 0.00002 0.00000 0.00002 2.25674 A81 2.00800 -0.00001 -0.00002 0.00001 0.00000 2.00800 A82 2.08993 0.00000 0.00000 0.00001 0.00001 2.08994 A83 2.15140 -0.00001 0.00000 -0.00003 -0.00003 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0.00000 0.00002 0.00002 3.13417 D20 -0.00370 0.00000 0.00000 0.00003 0.00003 -0.00367 D21 -0.00309 0.00000 -0.00001 -0.00002 -0.00003 -0.00312 D22 3.13938 0.00000 -0.00001 -0.00001 -0.00002 3.13936 D23 3.13472 0.00000 -0.00001 -0.00005 -0.00005 3.13466 D24 -0.00600 0.00000 0.00000 -0.00005 -0.00005 -0.00605 D25 -0.00453 0.00000 0.00000 0.00003 0.00003 -0.00450 D26 3.13618 0.00000 0.00000 0.00003 0.00003 3.13621 D27 3.13332 0.00000 0.00000 0.00002 0.00003 3.13335 D28 -0.00915 0.00000 0.00000 0.00002 0.00002 -0.00913 D29 -0.61316 0.00000 -0.00001 -0.00047 -0.00048 -0.61364 D30 2.51394 -0.00001 -0.00001 -0.00057 -0.00058 2.51337 D31 2.52933 0.00000 -0.00001 -0.00047 -0.00047 2.52886 D32 -0.62675 -0.00001 -0.00001 -0.00056 -0.00057 -0.62732 D33 2.34788 0.00000 0.00000 0.00012 0.00012 2.34801 D34 -0.80230 0.00000 0.00001 0.00015 0.00016 -0.80214 D35 -0.77939 0.00000 0.00001 0.00021 0.00022 -0.77917 D36 2.35361 0.00000 0.00002 0.00024 0.00026 2.35387 D37 2.37106 0.00000 0.00002 0.00047 0.00049 2.37156 D38 -0.77957 0.00001 0.00004 0.00051 0.00054 -0.77903 D39 -0.78485 0.00000 0.00002 0.00038 0.00039 -0.78446 D40 2.34770 0.00000 0.00003 0.00041 0.00044 2.34814 D41 3.13100 0.00000 0.00000 0.00004 0.00004 3.13103 D42 -0.00747 0.00000 0.00000 0.00001 0.00001 -0.00746 D43 -0.00212 0.00000 -0.00001 0.00001 0.00000 -0.00212 D44 -3.14059 0.00000 -0.00001 -0.00002 -0.00003 -3.14062 D45 3.13892 0.00000 -0.00001 -0.00002 -0.00003 3.13890 D46 -0.00417 0.00000 -0.00001 -0.00005 -0.00006 -0.00423 D47 -0.01115 0.00000 0.00000 0.00001 0.00001 -0.01114 D48 3.12894 0.00000 0.00000 -0.00002 -0.00002 3.12892 D49 0.01190 0.00000 0.00001 -0.00002 -0.00001 0.01189 D50 3.14116 0.00000 0.00001 0.00001 0.00001 3.14118 D51 -3.13284 0.00000 0.00001 0.00001 0.00002 -3.13282 D52 -0.00358 0.00000 0.00000 0.00004 0.00004 -0.00353 D53 0.01483 0.00000 0.00001 -0.00002 -0.00001 0.01482 D54 3.13970 0.00000 0.00000 0.00001 0.00002 3.13972 D55 -3.12525 0.00000 0.00001 0.00001 0.00002 -3.12523 D56 -0.00038 0.00000 0.00000 0.00004 0.00005 -0.00033 D57 -0.00831 0.00000 0.00000 0.00002 0.00001 -0.00830 D58 3.13594 0.00000 -0.00001 0.00002 0.00001 3.13595 D59 -3.13749 0.00000 0.00000 -0.00002 -0.00001 -3.13750 D60 0.00676 0.00000 0.00000 -0.00002 -0.00002 0.00674 D61 -0.00505 0.00000 -0.00001 0.00000 0.00000 -0.00505 D62 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D63 -3.12981 0.00000 0.00000 -0.00003 -0.00003 -3.12984 D64 0.00913 0.00000 0.00000 -0.00003 -0.00003 0.00910 D65 3.12943 0.00000 0.00000 0.00003 0.00003 3.12946 D66 -0.00943 0.00000 0.00000 -0.00002 -0.00002 -0.00945 D67 -0.00325 0.00000 -0.00001 0.00000 -0.00001 -0.00326 D68 3.14108 0.00000 -0.00001 -0.00005 -0.00006 3.14102 D69 3.14042 0.00000 -0.00001 -0.00001 -0.00002 3.14040 D70 -0.00061 0.00000 -0.00001 -0.00005 -0.00006 -0.00067 D71 -0.01010 0.00000 0.00000 0.00002 0.00002 -0.01008 D72 3.13205 0.00000 0.00000 -0.00001 -0.00001 3.13204 D73 0.01243 0.00000 0.00001 -0.00002 0.00000 0.01242 D74 3.14060 0.00000 0.00001 0.00001 0.00001 3.14061 D75 -3.13192 0.00000 0.00001 0.00003 0.00004 -3.13187 D76 -0.00375 0.00000 0.00001 0.00006 0.00006 -0.00369 D77 0.01445 0.00000 0.00001 -0.00002 -0.00001 0.01444 D78 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D79 -3.12770 0.00000 0.00001 0.00001 0.00002 -3.12768 D80 -0.00081 0.00000 0.00000 0.00004 0.00005 -0.00076 D81 -0.00815 0.00000 0.00000 0.00002 0.00001 -0.00814 D82 3.13447 0.00000 -0.00001 0.00001 0.00001 3.13448 D83 -3.13623 0.00000 0.00000 -0.00001 0.00000 -3.13623 D84 0.00639 0.00000 0.00000 -0.00001 -0.00001 0.00638 D85 -0.00528 0.00000 -0.00001 0.00000 -0.00001 -0.00529 D86 3.13528 0.00000 0.00000 0.00000 0.00000 3.13528 D87 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D88 0.00849 0.00000 0.00000 -0.00003 -0.00003 0.00846 D89 3.13850 0.00000 0.00001 0.00005 0.00006 3.13856 D90 0.00005 0.00000 0.00001 0.00014 0.00015 0.00020 D91 -3.13776 0.00000 -0.00001 -0.00008 -0.00009 -3.13784 D92 0.00292 0.00000 0.00000 0.00014 0.00015 0.00307 D93 0.00074 0.00000 -0.00001 -0.00016 -0.00018 0.00057 D94 3.14142 0.00000 0.00000 0.00006 0.00006 3.14148 D95 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13925 D96 0.00131 0.00000 0.00000 -0.00003 -0.00004 0.00128 D97 0.00081 0.00000 0.00000 -0.00002 -0.00002 0.00079 D98 3.14138 0.00000 -0.00001 -0.00006 -0.00007 3.14132 D99 -0.00085 0.00000 0.00000 -0.00006 -0.00007 -0.00092 D100 -3.14009 0.00000 0.00000 -0.00002 -0.00002 -3.14010 D101 -0.00070 0.00000 0.00000 0.00004 0.00004 -0.00067 D102 -3.13893 0.00000 0.00000 -0.00002 -0.00001 -3.13894 D103 3.13865 0.00000 0.00000 -0.00001 -0.00001 3.13864 D104 0.00043 0.00000 0.00000 -0.00006 -0.00006 0.00036 D105 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D106 -3.14054 0.00000 0.00001 0.00006 0.00007 -3.14047 D107 -0.00117 0.00000 0.00001 0.00011 0.00012 -0.00105 D108 3.14135 0.00000 0.00000 -0.00011 -0.00012 3.14123 D109 3.13890 0.00000 0.00000 0.00005 0.00005 3.13896 D110 -0.00177 0.00000 -0.00001 -0.00018 -0.00018 -0.00195 D111 3.13102 0.00000 0.00001 0.00010 0.00011 3.13113 D112 -0.01131 0.00000 0.00000 0.00009 0.00009 -0.01121 D113 -0.01004 0.00000 0.00000 0.00008 0.00008 -0.00996 D114 3.13082 0.00000 0.00000 0.00006 0.00006 3.13089 D115 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D116 -0.00102 0.00000 0.00000 -0.00002 -0.00002 -0.00104 D117 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D118 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D119 3.14124 0.00000 0.00000 0.00001 0.00001 3.14125 D120 0.00056 0.00000 0.00000 -0.00001 -0.00001 0.00055 D121 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D122 -3.14062 0.00000 0.00000 -0.00003 -0.00003 -3.14065 D123 0.00214 0.00000 0.00000 -0.00003 -0.00003 0.00210 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D125 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D126 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D127 -0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00007 D128 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14015 D129 3.14065 0.00000 0.00000 -0.00001 -0.00001 3.14065 D130 0.00055 0.00000 0.00000 0.00001 0.00001 0.00057 D131 -3.14136 0.00000 0.00000 0.00004 0.00004 -3.14132 D132 0.00066 0.00000 0.00000 0.00004 0.00004 0.00070 D133 0.00153 0.00000 0.00000 0.00001 0.00001 0.00154 D134 -3.13963 0.00000 0.00000 0.00000 0.00001 -3.13963 D135 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D136 3.14055 0.00000 0.00000 0.00001 0.00001 3.14056 D137 3.14053 0.00000 0.00000 0.00001 0.00002 3.14055 D138 -0.00203 0.00000 0.00000 0.00004 0.00004 -0.00199 D139 3.14100 0.00000 0.00000 0.00002 0.00001 3.14101 D140 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D141 -3.14051 0.00000 0.00000 -0.00003 -0.00003 -3.14053 D142 -0.00222 0.00000 0.00000 0.00002 0.00002 -0.00220 D143 0.00042 0.00000 0.00000 -0.00004 -0.00004 0.00038 D144 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D145 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D146 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D147 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D148 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002098 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.975707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471231 -0.155989 -0.106628 2 6 0 2.107431 0.971596 0.436627 3 6 0 2.285017 -1.189406 -0.602982 4 6 0 3.490093 1.064351 0.490615 5 1 0 1.530583 1.795284 0.843992 6 6 0 3.665416 -1.098502 -0.559974 7 1 0 1.811444 -2.061152 -1.036112 8 6 0 4.298139 0.030272 -0.009180 9 1 0 3.951519 1.941572 0.925806 10 1 0 4.267449 -1.905372 -0.958695 11 7 0 5.704763 0.121218 0.041068 12 6 0 6.351957 1.378966 -0.131475 13 6 0 7.388456 1.766286 0.727219 14 6 0 5.967213 2.239735 -1.167882 15 6 0 8.026992 2.990268 0.548042 16 1 0 7.691173 1.104745 1.529933 17 6 0 6.600062 3.468560 -1.330501 18 1 0 5.174133 1.941259 -1.843067 19 6 0 7.634714 3.850361 -0.476880 20 1 0 8.827463 3.276466 1.221129 21 1 0 6.292452 4.123194 -2.138358 22 1 0 8.130440 4.804731 -0.610317 23 6 0 6.494203 -1.040564 0.282615 24 6 0 7.646471 -1.283056 -0.475929 25 6 0 6.135074 -1.948450 1.287255 26 6 0 8.423875 -2.410906 -0.228557 27 1 0 7.929122 -0.584922 -1.254628 28 6 0 6.909118 -3.081918 1.517528 29 1 0 5.250041 -1.762582 1.883798 30 6 0 8.058699 -3.318950 0.764615 31 1 0 9.312590 -2.585689 -0.824651 32 1 0 6.618489 -3.775315 2.298845 33 1 0 8.662655 -4.199380 0.950096 34 6 0 0.023177 -0.290626 -0.171309 35 6 0 -1.920568 -1.034752 -0.524993 36 6 0 -2.122371 0.195249 0.071386 37 6 0 -5.486391 -0.679077 -0.334026 38 6 0 -7.650620 -1.271255 -0.614692 39 6 0 -7.617592 -0.011944 0.011777 40 1 0 -8.542839 -1.813721 -0.879752 41 6 0 -4.058280 -0.558512 -0.283819 42 6 0 -8.618694 0.880958 0.463975 43 1 0 -8.258863 1.799865 0.918178 44 6 0 -9.986916 0.753969 0.412299 45 6 0 -10.813584 1.790740 0.935059 46 6 0 -10.645056 -0.377568 -0.144643 47 7 0 -11.475678 2.638038 1.362283 48 7 0 -11.162569 -1.306025 -0.601689 49 7 0 -0.616721 -1.350101 -0.681397 50 7 0 -3.426400 0.507018 0.229279 51 6 0 -6.334053 -1.683414 -0.828266 52 1 0 -6.024157 -2.607290 -1.291419 53 7 0 -0.856972 0.681951 0.301719 54 1 0 -0.606636 1.559740 0.725347 55 7 0 -3.181473 -1.527301 -0.757768 56 1 0 -3.432590 -2.406864 -1.180107 57 7 0 -6.274540 0.310414 0.163409 58 1 0 -5.896628 1.150411 0.578019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971948 0.0235377 0.0222686 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9249273310 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125821 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000027 0.000003136 0.000002128 2 6 -0.000007639 0.000005081 0.000003084 3 6 0.000009530 -0.000009473 -0.000007052 4 6 0.000009867 -0.000002324 0.000003256 5 1 -0.000000300 -0.000002831 0.000000926 6 6 -0.000002065 0.000000188 -0.000003901 7 1 -0.000003922 -0.000001225 -0.000000144 8 6 -0.000020920 0.000004692 0.000004604 9 1 0.000004384 0.000000535 -0.000000429 10 1 0.000002990 -0.000001048 0.000001389 11 7 0.000025837 -0.000003470 0.000000485 12 6 -0.000007864 -0.000008481 -0.000005297 13 6 0.000001314 -0.000000785 0.000003016 14 6 -0.000002329 -0.000002031 -0.000001260 15 6 0.000004980 -0.000002547 0.000005420 16 1 0.000000329 -0.000001607 0.000001120 17 6 -0.000003252 0.000001454 -0.000004783 18 1 -0.000001033 -0.000001529 -0.000000565 19 6 0.000004050 0.000007200 -0.000002041 20 1 0.000000141 -0.000000195 0.000000061 21 1 0.000000717 -0.000000985 -0.000000757 22 1 0.000000433 -0.000001268 -0.000000575 23 6 -0.000013885 0.000012563 0.000004611 24 6 0.000005136 -0.000001867 -0.000001438 25 6 -0.000003954 -0.000001057 0.000001156 26 6 0.000003783 0.000003452 -0.000004589 27 1 0.000000004 0.000000214 0.000000079 28 6 -0.000003438 -0.000003240 0.000004458 29 1 -0.000001307 0.000000236 0.000001268 30 6 0.000003734 -0.000009330 0.000004824 31 1 -0.000000282 -0.000001282 0.000001087 32 1 -0.000000745 -0.000000093 0.000001739 33 1 -0.000000773 -0.000000214 0.000001694 34 6 -0.000001559 0.000010563 0.000011771 35 6 0.000011458 -0.000001611 -0.000002574 36 6 -0.000011400 0.000008760 0.000000885 37 6 0.000011170 -0.000012874 -0.000007131 38 6 0.000005755 -0.000009737 -0.000004834 39 6 0.000002752 0.000011280 0.000005135 40 1 -0.000002111 0.000001654 0.000000346 41 6 0.000012084 -0.000023943 -0.000008819 42 6 0.000001083 -0.000005643 -0.000005408 43 1 0.000004211 0.000002486 -0.000000575 44 6 -0.000013204 0.000013654 0.000005172 45 6 0.000011444 -0.000014715 -0.000008937 46 6 0.000008968 0.000003091 -0.000000227 47 7 -0.000008071 0.000013444 0.000003998 48 7 -0.000006388 -0.000005309 -0.000003759 49 7 -0.000011553 -0.000009450 -0.000005440 50 7 0.000005929 0.000011672 0.000006862 51 6 -0.000010087 0.000001292 -0.000000461 52 1 0.000002220 -0.000000234 -0.000000206 53 7 0.000007130 -0.000010738 -0.000003416 54 1 0.000001034 0.000009662 -0.000004001 55 7 -0.000009352 0.000018068 0.000009516 56 1 -0.000002040 -0.000007611 -0.000005240 57 7 -0.000026631 0.000008076 0.000001088 58 1 0.000013663 0.000006293 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026631 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015464 RMS 0.000003710 Search for a local minimum. Step number 6 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.49D-08 DEPred=-2.98D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00409 0.01362 0.01374 0.01427 0.01486 Eigenvalues --- 0.01640 0.01785 0.01814 0.01862 0.01867 Eigenvalues --- 0.01882 0.01886 0.01890 0.01902 0.01914 Eigenvalues --- 0.01921 0.01944 0.02007 0.02019 0.02028 Eigenvalues --- 0.02065 0.02083 0.02093 0.02094 0.02094 Eigenvalues --- 0.02100 0.02112 0.02126 0.02135 0.02135 Eigenvalues --- 0.02145 0.02146 0.02147 0.02152 0.02156 Eigenvalues --- 0.02160 0.02171 0.02171 0.02172 0.02177 Eigenvalues --- 0.02181 0.02181 0.02184 0.02189 0.02190 Eigenvalues --- 0.02191 0.02192 0.02208 0.02224 0.02321 Eigenvalues --- 0.02424 0.02425 0.02474 0.04910 0.04911 Eigenvalues --- 0.04961 0.07374 0.12630 0.15822 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16026 Eigenvalues --- 0.16046 0.16397 0.20641 0.21889 0.21999 Eigenvalues --- 0.22000 0.22001 0.22096 0.22591 0.22929 Eigenvalues --- 0.22975 0.23294 0.23480 0.23695 0.23848 Eigenvalues --- 0.23919 0.24119 0.24375 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25170 0.25785 0.26840 0.32913 Eigenvalues --- 0.35290 0.35445 0.35479 0.35483 0.35483 Eigenvalues --- 0.35524 0.35556 0.35587 0.35595 0.35605 Eigenvalues --- 0.35609 0.35625 0.35682 0.35710 0.35766 Eigenvalues --- 0.36148 0.36454 0.37863 0.38959 0.40402 Eigenvalues --- 0.40711 0.41140 0.41414 0.41524 0.41728 Eigenvalues --- 0.41767 0.41978 0.41991 0.42059 0.42140 Eigenvalues --- 0.42241 0.42250 0.43353 0.43543 0.44145 Eigenvalues --- 0.44699 0.44860 0.45051 0.45825 0.45836 Eigenvalues --- 0.46022 0.46149 0.46244 0.46327 0.46525 Eigenvalues --- 0.46662 0.46753 0.46767 0.46908 0.46990 Eigenvalues --- 0.47109 0.47369 0.48074 0.49673 0.50116 Eigenvalues --- 0.50782 0.53281 0.53420 0.55205 0.56392 Eigenvalues --- 0.60593 1.29967 1.32974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.74434 -0.63039 -0.14325 0.01968 0.00962 Iteration 1 RMS(Cart)= 0.00068599 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 0.00000 0.00000 0.00001 0.00001 2.65326 R2 2.65677 0.00001 0.00003 0.00001 0.00003 2.65681 R3 2.75095 0.00000 0.00003 0.00001 0.00003 2.75098 R4 2.62071 0.00001 -0.00002 0.00001 -0.00001 2.62071 R5 2.05030 0.00000 0.00002 -0.00001 0.00000 2.05030 R6 2.61549 0.00000 0.00000 0.00000 0.00000 2.61549 R7 2.04563 0.00000 0.00000 0.00001 0.00000 2.04564 R8 2.65374 -0.00001 0.00001 -0.00003 -0.00002 2.65372 R9 2.04564 0.00000 0.00000 0.00001 0.00001 2.04565 R10 2.65763 0.00000 -0.00001 -0.00001 -0.00003 2.65761 R11 2.04620 0.00000 0.00000 0.00001 0.00001 2.04621 R12 2.66538 0.00001 0.00006 0.00005 0.00010 2.66548 R13 2.69282 0.00000 -0.00002 -0.00002 -0.00004 2.69278 R14 2.69331 -0.00001 -0.00004 -0.00004 -0.00008 2.69322 R15 2.64677 0.00001 0.00002 0.00001 0.00003 2.64679 R16 2.64770 0.00000 0.00002 0.00000 0.00003 2.64773 R17 2.63070 0.00000 0.00000 0.00000 0.00000 2.63070 R18 2.04721 0.00000 0.00000 0.00000 0.00000 2.04722 R19 2.63002 0.00001 0.00000 0.00000 0.00000 2.63002 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63487 0.00001 0.00000 0.00001 0.00001 2.63488 R22 2.04903 0.00000 0.00001 0.00000 0.00000 2.04904 R23 2.63544 0.00001 0.00000 0.00001 0.00001 2.63544 R24 2.04911 0.00000 0.00001 0.00000 0.00000 2.04912 R25 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R26 2.64691 0.00001 0.00003 0.00002 0.00005 2.64696 R27 2.64733 0.00000 0.00002 0.00001 0.00003 2.64736 R28 2.63045 0.00000 -0.00001 0.00000 -0.00001 2.63044 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R30 2.62999 0.00001 0.00000 0.00000 0.00000 2.62999 R31 2.04728 0.00000 0.00000 0.00000 0.00000 2.04727 R32 2.63499 0.00001 0.00000 0.00001 0.00001 2.63500 R33 2.04902 0.00000 0.00001 0.00000 0.00001 2.04902 R34 2.63520 0.00001 0.00000 0.00001 0.00000 2.63520 R35 2.04904 0.00000 0.00001 0.00000 0.00001 2.04905 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52980 0.00001 -0.00001 0.00001 0.00000 2.52979 R38 2.63501 -0.00001 -0.00003 0.00000 -0.00004 2.63498 R39 2.61117 0.00001 0.00002 0.00001 0.00004 2.61121 R40 2.55213 -0.00001 0.00000 -0.00001 -0.00001 2.55212 R41 2.59565 0.00000 -0.00001 0.00000 -0.00002 2.59564 R42 2.55122 -0.00001 0.00000 -0.00001 -0.00001 2.55120 R43 2.59875 0.00000 -0.00001 0.00000 -0.00001 2.59873 R44 2.71000 0.00001 0.00003 0.00000 0.00003 2.71003 R45 2.65336 0.00000 0.00004 0.00000 0.00004 2.65340 R46 2.56872 0.00001 -0.00006 0.00001 -0.00004 2.56868 R47 2.65869 0.00001 0.00003 0.00001 0.00004 2.65873 R48 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R49 2.63807 0.00000 -0.00002 0.00000 -0.00002 2.63805 R50 2.67512 0.00000 0.00000 0.00000 0.00000 2.67512 R51 2.62576 0.00000 0.00000 0.00000 0.00000 2.62577 R52 2.53385 0.00001 -0.00005 0.00001 -0.00004 2.53381 R53 2.62663 -0.00001 0.00004 -0.00001 0.00003 2.62666 R54 2.05291 0.00000 0.00000 0.00000 0.00000 2.05292 R55 2.59851 0.00001 0.00000 0.00001 0.00000 2.59852 R56 2.69348 -0.00001 0.00001 -0.00001 -0.00001 2.69347 R57 2.68827 0.00000 0.00001 0.00000 0.00002 2.68829 R58 2.18654 0.00002 -0.00001 0.00001 0.00000 2.18653 R59 2.18649 0.00001 -0.00001 0.00001 0.00000 2.18649 R60 2.03889 0.00000 0.00000 0.00000 0.00000 2.03889 R61 1.90163 0.00001 0.00001 0.00001 0.00001 1.90165 R62 1.90390 0.00001 -0.00001 0.00002 0.00001 1.90391 R63 1.90882 0.00001 0.00000 0.00001 0.00002 1.90884 A1 2.05403 0.00000 0.00002 0.00002 0.00005 2.05408 A2 2.14385 0.00000 -0.00001 0.00000 -0.00002 2.14383 A3 2.08531 0.00000 -0.00001 -0.00002 -0.00003 2.08528 A4 2.11828 0.00000 -0.00003 -0.00001 -0.00004 2.11824 A5 2.11071 0.00000 -0.00004 0.00000 -0.00003 2.11067 A6 2.05407 0.00000 0.00006 0.00001 0.00007 2.05415 A7 2.11537 0.00000 -0.00001 -0.00002 -0.00003 2.11534 A8 2.07143 0.00000 -0.00007 0.00000 -0.00008 2.07135 A9 2.09630 0.00001 0.00008 0.00003 0.00011 2.09641 A10 2.10665 0.00000 0.00001 -0.00002 -0.00002 2.10664 A11 2.08843 0.00001 0.00003 0.00004 0.00007 2.08851 A12 2.08809 0.00000 -0.00004 -0.00002 -0.00006 2.08804 A13 2.11017 0.00000 -0.00002 -0.00001 -0.00003 2.11014 A14 2.08764 0.00000 0.00003 0.00002 0.00005 2.08770 A15 2.08537 0.00000 -0.00001 -0.00001 -0.00002 2.08534 A16 2.06183 0.00001 0.00003 0.00004 0.00007 2.06189 A17 2.11027 0.00000 -0.00002 -0.00002 -0.00004 2.11023 A18 2.11109 0.00000 0.00000 -0.00002 -0.00003 2.11106 A19 2.10081 -0.00001 -0.00006 -0.00006 -0.00011 2.10070 A20 2.10119 0.00000 -0.00002 -0.00003 -0.00005 2.10114 A21 2.08110 0.00001 0.00008 0.00008 0.00016 2.08126 A22 2.10129 0.00000 0.00003 0.00002 0.00004 2.10133 A23 2.10262 0.00000 -0.00001 -0.00001 -0.00002 2.10259 A24 2.07925 0.00000 -0.00002 0.00000 -0.00002 2.07923 A25 2.09864 0.00000 0.00000 0.00000 0.00001 2.09864 A26 2.08540 0.00000 -0.00002 0.00000 -0.00002 2.08539 A27 2.09914 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 1.82652 A66 2.47750 0.00000 0.00002 0.00000 0.00002 2.47752 A67 2.30994 0.00001 0.00002 0.00002 0.00004 2.30998 A68 2.09832 -0.00001 -0.00002 -0.00002 -0.00004 2.09828 A69 1.87492 0.00000 0.00000 0.00000 0.00000 1.87492 A70 2.18917 0.00000 0.00000 -0.00001 -0.00002 2.18915 A71 1.88625 0.00000 0.00001 0.00001 0.00002 1.88627 A72 2.20776 0.00000 0.00000 0.00000 0.00000 2.20776 A73 2.33258 0.00000 0.00005 0.00002 0.00006 2.33264 A74 1.85349 0.00000 -0.00002 -0.00001 -0.00003 1.85345 A75 2.09712 0.00000 -0.00003 -0.00001 -0.00003 2.09709 A76 2.15256 -0.00001 0.00001 -0.00002 -0.00001 2.15255 A77 2.16236 0.00001 0.00001 -0.00001 0.00001 2.16237 A78 1.96826 0.00000 -0.00002 0.00003 0.00000 1.96827 A79 2.01844 -0.00001 -0.00001 -0.00003 -0.00004 2.01840 A80 2.25674 0.00001 0.00001 0.00002 0.00003 2.25677 A81 2.00800 0.00000 0.00001 0.00001 0.00001 2.00801 A82 2.08994 0.00000 0.00002 0.00001 0.00003 2.08996 A83 2.15137 0.00000 -0.00003 -0.00002 -0.00005 2.15132 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-0.00001 3.14155 D1 -0.00597 0.00000 0.00004 0.00000 0.00004 -0.00593 D2 -3.13030 0.00000 0.00005 0.00009 0.00014 -3.13015 D3 3.13438 0.00000 0.00003 -0.00001 0.00002 3.13440 D4 0.01005 0.00000 0.00004 0.00009 0.00013 0.01018 D5 -0.00171 0.00000 -0.00003 -0.00002 -0.00005 -0.00176 D6 -3.12911 0.00000 -0.00005 0.00000 -0.00005 -3.12916 D7 3.14108 0.00000 -0.00002 -0.00002 -0.00004 3.14105 D8 0.01369 0.00000 -0.00005 0.00001 -0.00004 0.01364 D9 -3.14131 0.00000 0.00039 0.00048 0.00087 -3.14044 D10 -0.00329 0.00001 0.00034 0.00068 0.00102 -0.00227 D11 -0.00098 0.00000 0.00038 0.00048 0.00086 -0.00013 D12 3.13703 0.00001 0.00033 0.00068 0.00101 3.13804 D13 0.00846 0.00000 -0.00001 0.00002 0.00001 0.00846 D14 -3.12932 0.00000 0.00002 0.00000 0.00002 -3.12930 D15 3.13333 0.00000 -0.00003 -0.00007 -0.00010 3.13323 D16 -0.00445 0.00000 0.00000 -0.00009 -0.00009 -0.00454 D17 0.00697 0.00000 -0.00001 0.00002 0.00002 0.00699 D18 -3.13087 0.00000 0.00001 -0.00001 0.00000 -3.13087 D19 3.13417 0.00000 0.00002 0.00000 0.00002 3.13419 D20 -0.00367 0.00000 0.00003 -0.00003 0.00000 -0.00367 D21 -0.00312 0.00000 -0.00002 -0.00002 -0.00004 -0.00316 D22 3.13936 0.00000 -0.00002 -0.00003 -0.00005 3.13931 D23 3.13466 0.00000 -0.00005 0.00000 -0.00005 3.13461 D24 -0.00605 0.00000 -0.00005 -0.00001 -0.00006 -0.00610 D25 -0.00450 0.00000 0.00003 0.00000 0.00003 -0.00447 D26 3.13621 0.00000 0.00003 0.00001 0.00003 3.13624 D27 3.13335 0.00000 0.00002 0.00003 0.00005 3.13339 D28 -0.00913 0.00000 0.00001 0.00004 0.00005 -0.00908 D29 -0.61364 0.00000 -0.00039 -0.00042 -0.00081 -0.61445 D30 2.51337 0.00000 -0.00047 -0.00047 -0.00094 2.51243 D31 2.52886 0.00000 -0.00038 -0.00043 -0.00082 2.52804 D32 -0.62732 0.00000 -0.00046 -0.00048 -0.00095 -0.62827 D33 2.34801 0.00000 0.00011 0.00007 0.00018 2.34818 D34 -0.80214 0.00000 0.00013 0.00013 0.00026 -0.80188 D35 -0.77917 0.00000 0.00019 0.00012 0.00031 -0.77886 D36 2.35387 0.00000 0.00021 0.00017 0.00039 2.35426 D37 2.37156 0.00000 0.00041 0.00036 0.00076 2.37232 D38 -0.77903 0.00000 0.00044 0.00042 0.00086 -0.77817 D39 -0.78446 0.00000 0.00033 0.00031 0.00063 -0.78382 D40 2.34814 0.00000 0.00035 0.00037 0.00073 2.34887 D41 3.13103 0.00000 0.00003 0.00002 0.00005 3.13108 D42 -0.00746 0.00000 -0.00001 0.00004 0.00004 -0.00743 D43 -0.00212 0.00000 0.00001 -0.00003 -0.00003 -0.00215 D44 -3.14062 0.00000 -0.00003 -0.00002 -0.00004 -3.14066 D45 3.13890 0.00000 -0.00001 -0.00005 -0.00006 3.13884 D46 -0.00423 0.00000 -0.00004 -0.00003 -0.00007 -0.00430 D47 -0.01114 0.00000 0.00001 0.00001 0.00002 -0.01112 D48 3.12892 0.00000 -0.00002 0.00003 0.00001 3.12893 D49 0.01189 0.00000 -0.00002 0.00003 0.00002 0.01191 D50 3.14118 0.00000 0.00001 0.00000 0.00002 3.14119 D51 -3.13282 0.00000 0.00002 0.00001 0.00003 -3.13279 D52 -0.00353 0.00000 0.00004 -0.00001 0.00003 -0.00350 D53 0.01482 0.00000 -0.00001 0.00001 0.00000 0.01482 D54 3.13972 0.00000 0.00002 0.00000 0.00001 3.13973 D55 -3.12523 0.00000 0.00002 0.00000 0.00002 -3.12522 D56 -0.00033 0.00000 0.00005 -0.00002 0.00003 -0.00030 D57 -0.00830 0.00000 0.00001 0.00000 0.00001 -0.00829 D58 3.13595 0.00000 0.00001 -0.00001 0.00000 3.13595 D59 -3.13750 0.00000 -0.00002 0.00002 0.00001 -3.13749 D60 0.00674 0.00000 -0.00002 0.00002 0.00000 0.00674 D61 -0.00505 0.00000 0.00000 -0.00002 -0.00002 -0.00506 D62 3.13389 0.00000 0.00000 -0.00001 -0.00001 3.13389 D63 -3.12984 0.00000 -0.00003 0.00000 -0.00003 -3.12987 D64 0.00910 0.00000 -0.00003 0.00001 -0.00002 0.00908 D65 3.12946 0.00000 0.00002 0.00003 0.00005 3.12952 D66 -0.00945 0.00000 -0.00003 0.00004 0.00001 -0.00943 D67 -0.00326 0.00000 0.00000 -0.00003 -0.00004 -0.00330 D68 3.14102 0.00000 -0.00005 -0.00002 -0.00008 3.14094 D69 3.14040 0.00000 -0.00001 -0.00006 -0.00007 3.14033 D70 -0.00067 0.00000 -0.00004 -0.00005 -0.00009 -0.00076 D71 -0.01008 0.00000 0.00002 0.00001 0.00002 -0.01006 D72 3.13204 0.00000 -0.00002 0.00002 0.00000 3.13204 D73 0.01242 0.00000 -0.00001 0.00003 0.00002 0.01244 D74 3.14061 0.00000 0.00001 0.00000 0.00001 3.14062 D75 -3.13187 0.00000 0.00004 0.00002 0.00006 -3.13181 D76 -0.00369 0.00000 0.00006 -0.00001 0.00005 -0.00363 D77 0.01444 0.00000 -0.00001 0.00002 0.00000 0.01444 D78 3.14136 0.00000 0.00001 0.00000 0.00001 3.14137 D79 -3.12768 0.00000 0.00002 0.00001 0.00003 -3.12765 D80 -0.00076 0.00000 0.00005 -0.00001 0.00003 -0.00072 D81 -0.00814 0.00000 0.00001 -0.00001 0.00001 -0.00813 D82 3.13448 0.00000 0.00001 -0.00001 0.00000 3.13448 D83 -3.13623 0.00000 -0.00001 0.00002 0.00002 -3.13621 D84 0.00638 0.00000 -0.00001 0.00002 0.00001 0.00639 D85 -0.00529 0.00000 0.00000 -0.00002 -0.00002 -0.00531 D86 3.13528 0.00000 0.00000 -0.00001 -0.00001 3.13527 D87 -3.13211 0.00000 -0.00003 0.00000 -0.00003 -3.13214 D88 0.00846 0.00000 -0.00003 0.00001 -0.00002 0.00844 D89 3.13856 0.00000 0.00004 -0.00005 -0.00001 3.13855 D90 0.00020 0.00000 0.00009 -0.00023 -0.00014 0.00005 D91 -3.13784 0.00000 -0.00006 0.00008 0.00002 -3.13782 D92 0.00307 0.00000 0.00011 0.00017 0.00028 0.00335 D93 0.00057 0.00000 -0.00011 0.00026 0.00015 0.00072 D94 3.14148 0.00000 0.00007 0.00035 0.00041 -3.14129 D95 -3.13925 0.00000 0.00001 0.00001 0.00002 -3.13923 D96 0.00128 0.00000 -0.00002 0.00003 0.00001 0.00128 D97 0.00079 0.00000 -0.00001 0.00002 0.00001 0.00080 D98 3.14132 0.00000 -0.00005 0.00004 -0.00001 3.14131 D99 -0.00092 0.00000 -0.00004 0.00012 0.00008 -0.00084 D100 -3.14010 0.00000 0.00000 0.00011 0.00011 -3.14000 D101 -0.00067 0.00000 0.00002 -0.00005 -0.00003 -0.00069 D102 -3.13894 0.00000 -0.00002 -0.00006 -0.00008 -3.13902 D103 3.13864 0.00000 -0.00001 -0.00004 -0.00005 3.13859 D104 0.00036 0.00000 -0.00005 -0.00005 -0.00010 0.00026 D105 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D106 -3.14047 0.00000 0.00005 -0.00001 0.00004 -3.14043 D107 -0.00105 0.00000 0.00007 -0.00017 -0.00009 -0.00114 D108 3.14123 0.00000 -0.00010 -0.00026 -0.00036 3.14087 D109 3.13896 0.00000 0.00003 -0.00014 -0.00011 3.13884 D110 -0.00195 0.00000 -0.00015 -0.00023 -0.00038 -0.00233 D111 3.13113 0.00000 0.00008 0.00004 0.00012 3.13125 D112 -0.01121 0.00000 0.00008 0.00011 0.00019 -0.01103 D113 -0.00996 0.00000 0.00007 0.00005 0.00012 -0.00984 D114 3.13089 0.00000 0.00006 0.00012 0.00018 3.13106 D115 -3.14112 0.00000 0.00000 -0.00003 -0.00003 -3.14115 D116 -0.00104 0.00000 -0.00001 0.00000 -0.00001 -0.00105 D117 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 D118 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D119 3.14125 0.00000 0.00001 0.00001 0.00002 3.14127 D120 0.00055 0.00000 -0.00001 -0.00002 -0.00002 0.00053 D121 0.00005 0.00000 0.00000 0.00002 0.00001 0.00006 D122 -3.14065 0.00000 -0.00002 -0.00001 -0.00003 -3.14068 D123 0.00210 0.00000 -0.00003 -0.00001 -0.00004 0.00206 D124 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14064 D125 -3.14035 0.00000 -0.00001 -0.00004 -0.00005 -3.14040 D126 0.00010 0.00000 0.00002 -0.00004 -0.00002 0.00008 D127 -0.00007 0.00000 -0.00002 0.00005 0.00003 -0.00004 D128 -3.14015 0.00000 -0.00001 0.00001 0.00001 -3.14015 D129 3.14065 0.00000 0.00000 0.00002 0.00002 3.14067 D130 0.00057 0.00000 0.00001 -0.00001 0.00000 0.00056 D131 -3.14132 0.00000 0.00004 0.00001 0.00004 -3.14127 D132 0.00070 0.00000 0.00003 0.00001 0.00005 0.00074 D133 0.00154 0.00000 0.00001 0.00001 0.00001 0.00156 D134 -3.13963 0.00000 0.00000 0.00001 0.00002 -3.13961 D135 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00009 D136 3.14056 0.00000 0.00001 0.00004 0.00005 3.14061 D137 3.14055 0.00000 0.00001 0.00002 0.00003 3.14057 D138 -0.00199 0.00000 0.00003 0.00004 0.00007 -0.00191 D139 3.14101 0.00000 0.00001 0.00001 0.00002 3.14103 D140 0.00009 0.00000 0.00002 -0.00005 -0.00003 0.00006 D141 -3.14053 0.00000 -0.00002 0.00000 -0.00002 -3.14055 D142 -0.00220 0.00000 0.00002 0.00002 0.00003 -0.00217 D143 0.00038 0.00000 -0.00003 0.00007 0.00004 0.00042 D144 3.13871 0.00000 0.00001 0.00008 0.00009 3.13880 D145 3.14122 0.00000 0.00001 0.00000 0.00000 3.14123 D146 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 D147 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D148 -3.14118 0.00000 0.00000 0.00000 0.00001 -3.14117 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003286 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-2.895627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471317 -0.156122 -0.106559 2 6 0 2.107468 0.971040 0.437645 3 6 0 2.285106 -1.189109 -0.603852 4 6 0 3.490127 1.063808 0.491602 5 1 0 1.530551 1.794266 0.845850 6 6 0 3.665501 -1.098151 -0.560878 7 1 0 1.811451 -2.060483 -1.037644 8 6 0 4.298153 0.030201 -0.009175 9 1 0 3.951626 1.940634 0.927527 10 1 0 4.267605 -1.904627 -0.960303 11 7 0 5.704829 0.121222 0.041004 12 6 0 6.351797 1.379064 -0.131528 13 6 0 7.388454 1.766481 0.726956 14 6 0 5.966605 2.239935 -1.167703 15 6 0 8.026704 2.990610 0.547779 16 1 0 7.691492 1.104887 1.529507 17 6 0 6.599172 3.468908 -1.330304 18 1 0 5.173403 1.941386 -1.842714 19 6 0 7.633989 3.850786 -0.476913 20 1 0 8.827303 3.276857 1.220697 21 1 0 6.291194 4.123606 -2.137972 22 1 0 8.129497 4.805271 -0.610345 23 6 0 6.494251 -1.040506 0.282607 24 6 0 7.647021 -1.282620 -0.475342 25 6 0 6.134607 -1.948869 1.286657 26 6 0 8.424383 -2.410486 -0.227940 27 1 0 7.930044 -0.584174 -1.253625 28 6 0 6.908626 -3.082353 1.516933 29 1 0 5.249202 -1.763328 1.882747 30 6 0 8.058702 -3.318977 0.764646 31 1 0 9.313476 -2.584929 -0.823574 32 1 0 6.617559 -3.776096 2.297784 33 1 0 8.662631 -4.199422 0.950148 34 6 0 0.023251 -0.290781 -0.171281 35 6 0 -1.920472 -1.034952 -0.525011 36 6 0 -2.122293 0.195109 0.071282 37 6 0 -5.486308 -0.679329 -0.333976 38 6 0 -7.650560 -1.271524 -0.614420 39 6 0 -7.617481 -0.012044 0.011756 40 1 0 -8.542812 -1.814025 -0.879304 41 6 0 -4.058182 -0.558747 -0.283801 42 6 0 -8.618483 0.881060 0.463778 43 1 0 -8.258509 1.800051 0.917703 44 6 0 -9.986725 0.754195 0.412243 45 6 0 -10.813275 1.791173 0.934769 46 6 0 -10.644964 -0.377465 -0.144354 47 7 0 -11.475240 2.638665 1.361800 48 7 0 -11.162668 -1.305968 -0.601086 49 7 0 -0.616615 -1.350266 -0.681384 50 7 0 -3.426327 0.506832 0.229169 51 6 0 -6.334028 -1.683767 -0.827972 52 1 0 -6.024189 -2.607762 -1.290927 53 7 0 -0.856906 0.681851 0.301560 54 1 0 -0.606608 1.559815 0.724865 55 7 0 -3.181358 -1.527552 -0.757727 56 1 0 -3.432441 -2.407137 -1.180055 57 7 0 -6.274404 0.310280 0.163249 58 1 0 -5.896418 1.150344 0.577681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971731 0.0235387 0.0222692 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9365097717 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125825 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001322 -0.000003168 -0.000002874 2 6 -0.000016734 -0.000001823 0.000000132 3 6 -0.000006496 0.000002947 0.000000705 4 6 0.000019106 -0.000002732 -0.000000032 5 1 0.000005259 -0.000002430 0.000002299 6 6 -0.000001535 -0.000002450 -0.000002238 7 1 0.000004703 -0.000003106 -0.000002216 8 6 -0.000007012 0.000007787 0.000004907 9 1 -0.000001338 0.000001101 -0.000001258 10 1 0.000000006 -0.000000839 0.000001111 11 7 0.000000284 -0.000000477 0.000002534 12 6 0.000001756 0.000004683 -0.000003166 13 6 -0.000006848 -0.000005713 -0.000001169 14 6 0.000000994 -0.000010697 0.000004882 15 6 0.000006033 -0.000002006 0.000004682 16 1 0.000002111 0.000000239 0.000000731 17 6 -0.000003259 0.000002467 -0.000004621 18 1 -0.000000472 0.000001685 -0.000001055 19 6 0.000001839 0.000003529 -0.000001443 20 1 -0.000001278 0.000000248 -0.000000764 21 1 0.000002186 -0.000001583 0.000000121 22 1 0.000000101 -0.000001777 -0.000000346 23 6 0.000003809 -0.000006311 0.000001097 24 6 -0.000007198 0.000002401 0.000002025 25 6 -0.000000686 0.000008847 -0.000003563 26 6 0.000005238 0.000001905 -0.000003225 27 1 0.000002553 -0.000001101 0.000000721 28 6 -0.000004060 -0.000004186 0.000005300 29 1 -0.000000631 -0.000002198 0.000001732 30 6 0.000001110 -0.000004782 0.000003087 31 1 -0.000001670 -0.000002126 0.000001923 32 1 0.000000945 0.000000676 0.000000858 33 1 -0.000001019 0.000000142 0.000001210 34 6 0.000014461 0.000017354 -0.000009707 35 6 0.000018294 0.000018594 0.000002616 36 6 -0.000011217 -0.000010169 -0.000013297 37 6 0.000015883 -0.000030251 -0.000016632 38 6 -0.000007052 0.000005322 0.000000065 39 6 0.000010730 -0.000002528 -0.000000475 40 1 -0.000002537 0.000001636 -0.000000582 41 6 0.000001125 -0.000042567 -0.000026291 42 6 -0.000000849 -0.000002497 -0.000002263 43 1 0.000001601 0.000002271 -0.000000560 44 6 -0.000003987 0.000000646 -0.000001398 45 6 0.000015849 -0.000016430 -0.000010822 46 6 0.000001641 0.000014164 0.000005583 47 7 -0.000011554 0.000015831 0.000005770 48 7 -0.000003393 -0.000010093 -0.000006326 49 7 -0.000010459 -0.000020787 0.000005846 50 7 0.000007877 0.000026716 0.000015949 51 6 0.000003608 0.000009504 0.000005709 52 1 0.000003330 0.000000109 0.000000722 53 7 -0.000000445 -0.000001946 0.000016635 54 1 0.000001926 0.000003367 -0.000004624 55 7 -0.000017189 0.000018176 0.000012841 56 1 -0.000003534 -0.000003677 -0.000001470 57 7 -0.000029296 0.000026745 0.000010694 58 1 0.000008711 0.000001360 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042567 RMS 0.000008883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028522 RMS 0.000003999 Search for a local minimum. Step number 7 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.31D-08 DEPred=-2.90D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00245 0.01363 0.01399 0.01431 0.01509 Eigenvalues --- 0.01640 0.01803 0.01817 0.01862 0.01869 Eigenvalues --- 0.01881 0.01889 0.01891 0.01894 0.01914 Eigenvalues --- 0.01921 0.01945 0.02007 0.02022 0.02028 Eigenvalues --- 0.02065 0.02084 0.02092 0.02094 0.02095 Eigenvalues --- 0.02100 0.02111 0.02131 0.02135 0.02138 Eigenvalues --- 0.02145 0.02146 0.02147 0.02152 0.02157 Eigenvalues --- 0.02164 0.02171 0.02171 0.02172 0.02180 Eigenvalues --- 0.02181 0.02181 0.02189 0.02189 0.02191 Eigenvalues --- 0.02192 0.02206 0.02227 0.02231 0.02325 Eigenvalues --- 0.02425 0.02425 0.02895 0.04910 0.04911 Eigenvalues --- 0.04993 0.07390 0.12226 0.15934 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16014 0.16027 Eigenvalues --- 0.16038 0.16876 0.20519 0.21954 0.21999 Eigenvalues --- 0.22000 0.22001 0.22091 0.22841 0.22958 Eigenvalues --- 0.23032 0.23292 0.23481 0.23669 0.23896 Eigenvalues --- 0.23923 0.24195 0.24397 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25012 0.25219 0.25865 0.27287 0.33146 Eigenvalues --- 0.35278 0.35446 0.35479 0.35483 0.35483 Eigenvalues --- 0.35535 0.35556 0.35594 0.35603 0.35606 Eigenvalues --- 0.35609 0.35625 0.35685 0.35717 0.35748 Eigenvalues --- 0.36143 0.36449 0.38126 0.39018 0.40701 Eigenvalues --- 0.40717 0.41188 0.41440 0.41524 0.41729 Eigenvalues --- 0.41784 0.41975 0.41992 0.42057 0.42227 Eigenvalues --- 0.42243 0.42250 0.43379 0.43533 0.44125 Eigenvalues --- 0.44764 0.44886 0.45210 0.45825 0.45835 Eigenvalues --- 0.46014 0.46152 0.46231 0.46322 0.46531 Eigenvalues --- 0.46656 0.46762 0.46768 0.46886 0.47106 Eigenvalues --- 0.47126 0.47579 0.48331 0.49414 0.50273 Eigenvalues --- 0.50793 0.53203 0.53321 0.54949 0.57400 Eigenvalues --- 0.63686 1.29968 1.32928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.10974762D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94700 0.52606 -0.45137 -0.06871 0.04703 Iteration 1 RMS(Cart)= 0.00049084 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 0.00000 0.00001 0.00000 2.65326 R2 2.65681 0.00000 0.00002 -0.00001 0.00002 2.65682 R3 2.75098 0.00000 0.00001 0.00000 0.00001 2.75099 R4 2.62071 0.00001 0.00000 0.00001 0.00001 2.62072 R5 2.05030 0.00000 0.00001 -0.00001 0.00000 2.05030 R6 2.61549 0.00000 0.00000 0.00000 0.00000 2.61548 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R8 2.65372 -0.00001 0.00001 -0.00003 -0.00002 2.65370 R9 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 R10 2.65761 0.00000 0.00000 -0.00001 -0.00001 2.65760 R11 2.04621 0.00000 0.00000 0.00000 0.00000 2.04621 R12 2.66548 0.00000 0.00003 0.00003 0.00006 2.66553 R13 2.69278 0.00000 -0.00001 -0.00001 -0.00002 2.69276 R14 2.69322 0.00000 -0.00002 -0.00002 -0.00004 2.69318 R15 2.64679 0.00000 0.00001 0.00000 0.00001 2.64680 R16 2.64773 0.00000 0.00001 -0.00001 0.00001 2.64773 R17 2.63070 0.00000 0.00000 0.00000 0.00000 2.63070 R18 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R19 2.63002 0.00000 0.00000 0.00000 0.00000 2.63002 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63488 0.00000 0.00001 0.00000 0.00001 2.63489 R22 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R23 2.63544 0.00000 0.00001 0.00000 0.00001 2.63545 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R26 2.64696 0.00000 0.00002 0.00000 0.00002 2.64698 R27 2.64736 0.00000 0.00002 0.00000 0.00001 2.64737 R28 2.63044 0.00000 0.00000 -0.00001 0.00000 2.63044 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.63000 R31 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R32 2.63500 0.00000 0.00001 0.00000 0.00001 2.63501 R33 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R34 2.63520 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-0.00001 3.14066 D130 0.00056 0.00000 0.00001 -0.00001 0.00000 0.00056 D131 -3.14127 0.00000 0.00002 0.00001 0.00003 -3.14125 D132 0.00074 0.00000 0.00002 0.00001 0.00003 0.00077 D133 0.00156 0.00000 0.00000 -0.00001 -0.00001 0.00155 D134 -3.13961 0.00000 0.00000 -0.00001 -0.00001 -3.13962 D135 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 D136 3.14061 0.00000 0.00000 0.00001 0.00002 3.14063 D137 3.14057 0.00000 0.00001 0.00000 0.00001 3.14058 D138 -0.00191 0.00000 0.00001 0.00003 0.00004 -0.00187 D139 3.14103 0.00000 0.00001 0.00001 0.00002 3.14105 D140 0.00006 0.00000 0.00001 0.00004 0.00005 0.00011 D141 -3.14055 0.00000 -0.00001 -0.00002 -0.00004 -3.14059 D142 -0.00217 0.00000 0.00001 0.00003 0.00003 -0.00213 D143 0.00042 0.00000 -0.00002 -0.00005 -0.00007 0.00035 D144 3.13880 0.00000 0.00000 0.00000 0.00000 3.13881 D145 3.14123 0.00000 0.00000 0.00000 0.00001 3.14124 D146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D147 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D148 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.456431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471357 -0.156261 -0.106371 2 6 0 2.107479 0.970652 0.438384 3 6 0 2.285152 -1.188963 -0.604268 4 6 0 3.490143 1.063472 0.492252 5 1 0 1.530536 1.793574 0.847164 6 6 0 3.665544 -1.097938 -0.561374 7 1 0 1.811482 -2.060132 -1.038460 8 6 0 4.298158 0.030174 -0.009148 9 1 0 3.951666 1.940080 0.928598 10 1 0 4.267689 -1.904160 -0.961255 11 7 0 5.704863 0.121266 0.040926 12 6 0 6.351674 1.379182 -0.131572 13 6 0 7.388450 1.766622 0.726767 14 6 0 5.966177 2.240147 -1.167559 15 6 0 8.026518 2.990851 0.547624 16 1 0 7.691720 1.104965 1.529180 17 6 0 6.598565 3.469219 -1.330125 18 1 0 5.172878 1.941590 -1.842453 19 6 0 7.633505 3.851115 -0.476886 20 1 0 8.827208 3.277110 1.220429 21 1 0 6.290349 4.123983 -2.137649 22 1 0 8.128873 4.805675 -0.610293 23 6 0 6.494327 -1.040428 0.282426 24 6 0 7.647310 -1.282261 -0.475309 25 6 0 6.134523 -1.949098 1.286150 26 6 0 8.424703 -2.410128 -0.228017 27 1 0 7.930460 -0.583596 -1.253350 28 6 0 6.908581 -3.082580 1.516310 29 1 0 5.248964 -1.763794 1.882085 30 6 0 8.058862 -3.318919 0.764243 31 1 0 9.313949 -2.584340 -0.823490 32 1 0 6.617378 -3.776550 2.296909 33 1 0 8.662817 -4.199362 0.949658 34 6 0 0.023286 -0.290969 -0.171028 35 6 0 -1.920428 -1.035249 -0.524593 36 6 0 -2.122269 0.194937 0.071442 37 6 0 -5.486282 -0.679558 -0.333763 38 6 0 -7.650560 -1.271717 -0.614099 39 6 0 -7.617433 -0.012056 0.011725 40 1 0 -8.542841 -1.814238 -0.878847 41 6 0 -4.058150 -0.559000 -0.283559 42 6 0 -8.618395 0.881239 0.463449 43 1 0 -8.258366 1.800344 0.917103 44 6 0 -9.986644 0.754434 0.411914 45 6 0 -10.813159 1.791607 0.934092 46 6 0 -10.644901 -0.377376 -0.144366 47 7 0 -11.475111 2.639255 1.360842 48 7 0 -11.162557 -1.306028 -0.600853 49 7 0 -0.616570 -1.350601 -0.680852 50 7 0 -3.426309 0.506684 0.229226 51 6 0 -6.334047 -1.684105 -0.827473 52 1 0 -6.024239 -2.608260 -1.290131 53 7 0 -0.856884 0.681696 0.301704 54 1 0 -0.606601 1.559824 0.724688 55 7 0 -3.181310 -1.527915 -0.757207 56 1 0 -3.432377 -2.407591 -1.179365 57 7 0 -6.274344 0.310244 0.163147 58 1 0 -5.896285 1.150392 0.577355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971654 0.0235392 0.0222693 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9420370735 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125826 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002093 -0.000006016 -0.000002093 2 6 -0.000014219 -0.000004157 -0.000001655 3 6 -0.000011540 0.000008409 0.000002267 4 6 0.000016277 -0.000002216 -0.000001462 5 1 0.000005847 -0.000001262 0.000002367 6 6 -0.000000874 -0.000003212 -0.000000174 7 1 0.000006780 -0.000003129 -0.000002123 8 6 0.000003175 0.000006284 0.000003151 9 1 -0.000003555 0.000001144 -0.000001009 10 1 -0.000001404 -0.000000851 0.000000852 11 7 -0.000013165 0.000000896 0.000003019 12 6 0.000005864 0.000008656 -0.000001587 13 6 -0.000007913 -0.000005531 -0.000002113 14 6 0.000002082 -0.000010816 0.000005908 15 6 0.000004249 -0.000001447 0.000002506 16 1 0.000002145 0.000000905 0.000000405 17 6 -0.000001805 0.000001945 -0.000002591 18 1 0.000000038 0.000002214 -0.000000934 19 6 0.000000310 0.000000060 -0.000000897 20 1 -0.000001292 0.000000114 -0.000000802 21 1 0.000002209 -0.000001639 0.000000244 22 1 0.000000159 -0.000001593 -0.000000264 23 6 0.000011142 -0.000012736 -0.000000330 24 6 -0.000010479 0.000002878 0.000002620 25 6 0.000000569 0.000009838 -0.000003969 26 6 0.000003802 0.000000275 -0.000000930 27 1 0.000002743 -0.000001728 0.000001050 28 6 -0.000003032 -0.000003494 0.000003745 29 1 -0.000000380 -0.000002352 0.000001396 30 6 -0.000000573 -0.000001008 0.000001843 31 1 -0.000001691 -0.000002071 0.000002011 32 1 0.000001075 0.000000717 0.000000695 33 1 -0.000000909 -0.000000068 0.000001125 34 6 0.000013516 0.000002830 0.000006198 35 6 0.000015691 0.000018248 0.000008287 36 6 -0.000008601 -0.000016704 -0.000011079 37 6 0.000012354 -0.000028277 -0.000013398 38 6 -0.000010899 0.000007594 0.000005446 39 6 0.000013354 -0.000005793 -0.000005638 40 1 -0.000000444 0.000001439 -0.000000505 41 6 0.000000449 -0.000039956 -0.000017873 42 6 -0.000001186 0.000000057 -0.000001192 43 1 -0.000000803 0.000001538 -0.000000667 44 6 -0.000001842 -0.000003521 -0.000003638 45 6 0.000009707 -0.000009773 -0.000006884 46 6 0.000002573 0.000012000 0.000004248 47 7 -0.000007564 0.000011305 0.000003276 48 7 -0.000003687 -0.000006006 -0.000004208 49 7 -0.000005843 -0.000012450 -0.000006633 50 7 0.000005215 0.000028028 0.000013493 51 6 0.000009729 0.000011678 0.000003078 52 1 0.000002581 0.000000530 0.000000377 53 7 -0.000003810 0.000009530 0.000009196 54 1 0.000001687 0.000002246 -0.000008669 55 7 -0.000015602 0.000012067 0.000005463 56 1 -0.000002790 -0.000000122 -0.000000752 57 7 -0.000020784 0.000025833 0.000011183 58 1 0.000003455 -0.000001330 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039956 RMS 0.000008002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024396 RMS 0.000003621 Search for a local minimum. Step number 8 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.21D-08 DEPred=-1.46D-08 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.02D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00158 0.01363 0.01371 0.01426 0.01537 Eigenvalues --- 0.01642 0.01795 0.01814 0.01862 0.01869 Eigenvalues --- 0.01882 0.01887 0.01890 0.01905 0.01916 Eigenvalues --- 0.01923 0.01945 0.02007 0.02021 0.02028 Eigenvalues --- 0.02065 0.02088 0.02092 0.02094 0.02094 Eigenvalues --- 0.02100 0.02110 0.02131 0.02135 0.02137 Eigenvalues --- 0.02144 0.02146 0.02147 0.02152 0.02156 Eigenvalues --- 0.02163 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02183 0.02189 0.02190 0.02191 Eigenvalues --- 0.02192 0.02207 0.02212 0.02235 0.02327 Eigenvalues --- 0.02425 0.02425 0.03975 0.04910 0.04912 Eigenvalues --- 0.05046 0.07427 0.12515 0.15973 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16025 Eigenvalues --- 0.16057 0.16764 0.20312 0.21989 0.22000 Eigenvalues --- 0.22000 0.22002 0.22039 0.22839 0.22967 Eigenvalues --- 0.23272 0.23455 0.23480 0.23757 0.23920 Eigenvalues --- 0.23946 0.24231 0.24501 0.24995 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25012 0.25188 0.26239 0.27238 0.32709 Eigenvalues --- 0.35267 0.35449 0.35479 0.35483 0.35484 Eigenvalues --- 0.35532 0.35556 0.35586 0.35596 0.35606 Eigenvalues --- 0.35609 0.35635 0.35689 0.35726 0.35735 Eigenvalues --- 0.36139 0.36441 0.38123 0.39154 0.40705 Eigenvalues --- 0.41024 0.41320 0.41449 0.41719 0.41747 Eigenvalues --- 0.41767 0.41942 0.41982 0.42049 0.42174 Eigenvalues --- 0.42240 0.42251 0.43372 0.43636 0.43691 Eigenvalues --- 0.44805 0.44974 0.45211 0.45708 0.45826 Eigenvalues --- 0.45839 0.46043 0.46153 0.46348 0.46482 Eigenvalues --- 0.46630 0.46689 0.46767 0.46773 0.47034 Eigenvalues --- 0.47108 0.47197 0.48230 0.49632 0.50597 Eigenvalues --- 0.50822 0.53196 0.53410 0.54786 0.58211 Eigenvalues --- 0.63847 1.29965 1.30419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.66622922D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.77202 -0.39704 -0.83755 0.36556 0.09702 Iteration 1 RMS(Cart)= 0.00082866 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 0.00001 -0.00001 0.00000 2.65326 R2 2.65682 -0.00001 0.00002 0.00000 0.00001 2.65684 R3 2.75099 -0.00001 0.00001 -0.00001 0.00000 2.75098 R4 2.62072 0.00001 0.00002 0.00001 0.00002 2.62074 R5 2.05030 0.00000 -0.00001 0.00001 0.00000 2.05029 R6 2.61548 0.00000 0.00000 0.00001 0.00000 2.61549 R7 2.04564 0.00000 0.00001 0.00000 0.00000 2.04564 R8 2.65370 -0.00001 -0.00003 0.00000 -0.00003 2.65367 R9 2.04566 0.00000 0.00001 0.00000 0.00000 2.04566 R10 2.65760 0.00000 0.00000 0.00000 -0.00001 2.65759 R11 2.04621 0.00000 0.00000 0.00000 0.00001 2.04622 R12 2.66553 -0.00001 0.00004 0.00002 0.00006 2.66560 R13 2.69276 0.00000 -0.00002 0.00000 -0.00002 2.69274 R14 2.69318 0.00001 -0.00003 0.00000 -0.00004 2.69314 R15 2.64680 0.00000 0.00001 0.00000 0.00001 2.64681 R16 2.64773 -0.00001 0.00000 0.00000 0.00000 2.64773 R17 2.63070 0.00000 0.00000 0.00000 0.00000 2.63070 R18 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R19 2.63002 0.00000 0.00001 0.00000 0.00001 2.63003 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63489 0.00000 0.00001 0.00000 0.00001 2.63490 R22 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R23 2.63545 0.00000 0.00001 0.00000 0.00001 2.63545 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04787 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64698 -0.00001 0.00002 0.00000 0.00002 2.64699 R27 2.64737 -0.00001 0.00001 0.00000 0.00001 2.64738 R28 2.63044 0.00000 0.00000 0.00000 0.00000 2.63044 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R30 2.63000 0.00000 0.00001 0.00000 0.00001 2.63000 R31 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R32 2.63501 0.00000 0.00002 0.00000 0.00001 2.63503 R33 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R34 2.63521 0.00000 0.00001 0.00000 0.00000 2.63521 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52980 0.00001 0.00002 0.00000 0.00002 2.52982 R38 2.63497 0.00001 -0.00001 0.00001 0.00000 2.63497 R39 2.61121 -0.00001 0.00001 -0.00001 -0.00001 2.61121 R40 2.55212 0.00000 -0.00001 0.00000 -0.00001 2.55210 R41 2.59564 0.00001 0.00001 0.00000 0.00001 2.59566 R42 2.55120 0.00000 -0.00001 0.00001 0.00000 2.55120 R43 2.59874 0.00000 0.00001 0.00000 0.00001 2.59875 R44 2.71004 -0.00001 0.00001 -0.00001 0.00000 2.71004 R45 2.65341 -0.00001 0.00000 -0.00001 -0.00001 2.65340 R46 2.56869 0.00002 0.00003 0.00001 0.00005 2.56873 R47 2.65874 -0.00001 0.00002 -0.00001 0.00000 2.65875 R48 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R49 2.63805 0.00001 0.00000 0.00001 0.00000 2.63805 R50 2.67512 0.00000 0.00000 0.00000 0.00000 2.67512 R51 2.62576 0.00000 -0.00001 0.00000 -0.00001 2.62575 R52 2.53382 0.00002 0.00003 0.00001 0.00004 2.53386 R53 2.62664 -0.00002 -0.00004 -0.00001 -0.00005 2.62659 R54 2.05292 0.00000 0.00001 0.00000 0.00000 2.05293 R55 2.59852 0.00000 0.00001 0.00000 0.00001 2.59853 R56 2.69346 0.00000 -0.00002 0.00001 -0.00001 2.69344 R57 2.68829 0.00000 0.00001 0.00000 0.00000 2.68830 R58 2.18654 0.00001 0.00001 0.00000 0.00001 2.18655 R59 2.18649 0.00001 0.00001 0.00000 0.00001 2.18650 R60 2.03889 0.00000 0.00000 0.00000 0.00000 2.03889 R61 1.90165 0.00000 0.00001 0.00000 0.00001 1.90166 R62 1.90392 0.00000 0.00002 -0.00001 0.00001 1.90393 R63 1.90885 0.00000 0.00002 -0.00001 0.00001 1.90887 A1 2.05410 0.00000 0.00002 0.00000 0.00002 2.05412 A2 2.14382 0.00000 -0.00001 -0.00001 -0.00003 2.14379 A3 2.08527 0.00000 -0.00001 0.00001 0.00000 2.08527 A4 2.11823 0.00000 -0.00001 0.00000 -0.00001 2.11821 A5 2.11067 0.00000 0.00000 0.00000 0.00001 2.11067 A6 2.05417 -0.00001 0.00001 0.00000 0.00000 2.05417 A7 2.11533 0.00000 -0.00002 0.00000 -0.00002 2.11531 A8 2.07133 0.00001 0.00000 0.00002 0.00002 2.07135 A9 2.09644 -0.00001 0.00002 -0.00002 0.00000 2.09644 A10 2.10662 0.00000 -0.00002 0.00000 -0.00002 2.10661 A11 2.08854 0.00000 0.00003 -0.00002 0.00002 2.08855 A12 2.08802 0.00000 -0.00001 0.00001 0.00000 2.08802 A13 2.11013 0.00000 -0.00001 0.00000 -0.00001 2.11012 A14 2.08772 0.00000 0.00002 0.00000 0.00002 2.08774 A15 2.08533 0.00000 -0.00002 0.00000 -0.00002 2.08531 A16 2.06193 0.00000 0.00004 0.00000 0.00003 2.06196 A17 2.11021 0.00000 -0.00002 0.00000 -0.00001 2.11020 A18 2.11105 0.00000 -0.00002 0.00000 -0.00002 2.11103 A19 2.10064 0.00000 -0.00004 -0.00002 -0.00007 2.10057 A20 2.10112 0.00000 -0.00002 0.00000 -0.00002 2.10110 A21 2.08133 0.00000 0.00006 0.00002 0.00008 2.08142 A22 2.10135 0.00000 0.00001 0.00001 0.00002 2.10137 A23 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A24 2.07922 0.00000 0.00000 0.00000 -0.00001 2.07922 A25 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A26 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A27 2.09915 0.00000 0.00000 -0.00001 -0.00001 2.09913 A28 2.09903 0.00000 0.00000 0.00000 0.00001 2.09904 A29 2.08597 0.00000 0.00000 0.00001 0.00001 2.08598 A30 2.09818 0.00000 0.00000 -0.00001 -0.00001 2.09817 A31 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A32 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A33 2.09576 0.00000 0.00000 0.00000 0.00000 2.09575 A34 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A35 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A36 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A37 2.08261 0.00000 0.00000 0.00000 -0.00001 2.08261 A38 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A39 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A40 2.10022 0.00000 0.00001 0.00000 0.00001 2.10023 A41 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A42 2.07946 0.00000 -0.00001 -0.00001 -0.00002 2.07944 A43 2.09844 0.00000 0.00001 0.00000 0.00001 2.09845 A44 2.08553 0.00000 0.00000 0.00001 0.00001 2.08554 A45 2.09922 0.00000 -0.00001 -0.00001 -0.00002 2.09920 A46 2.09891 0.00000 0.00001 0.00000 0.00001 2.09892 A47 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A48 2.09782 0.00000 -0.00001 -0.00001 -0.00002 2.09780 A49 2.10364 0.00000 0.00000 0.00000 0.00001 2.10365 A50 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A51 2.09585 0.00000 0.00000 0.00000 0.00000 2.09584 A52 2.10322 0.00000 0.00000 0.00000 0.00001 2.10323 A53 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A54 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A55 2.08259 0.00000 -0.00001 0.00000 -0.00001 2.08258 A56 2.10025 0.00000 0.00000 0.00000 0.00001 2.10025 A57 2.10035 0.00000 0.00000 0.00000 0.00001 2.10036 A58 2.17195 0.00000 0.00000 0.00000 -0.00001 2.17195 A59 2.15112 0.00000 0.00001 0.00000 0.00001 2.15112 A60 1.96011 0.00000 0.00000 0.00000 0.00000 1.96011 A61 1.98102 0.00001 0.00001 0.00002 0.00003 1.98105 A62 1.83204 0.00000 0.00000 -0.00002 -0.00002 1.83203 A63 2.47012 -0.00001 -0.00001 0.00000 -0.00001 2.47010 A64 1.97914 0.00000 0.00000 0.00002 0.00002 1.97916 A65 1.82651 0.00000 -0.00001 -0.00001 -0.00002 1.82649 A66 2.47753 0.00000 0.00001 -0.00001 0.00000 2.47753 A67 2.31001 0.00000 0.00005 -0.00001 0.00004 2.31005 A68 2.09825 0.00000 -0.00005 0.00001 -0.00004 2.09822 A69 1.87492 0.00000 -0.00001 0.00001 0.00000 1.87492 A70 2.18914 0.00000 -0.00002 0.00001 -0.00001 2.18913 A71 1.88627 0.00000 0.00001 -0.00001 0.00000 1.88627 A72 2.20778 0.00000 0.00001 0.00000 0.00001 2.20779 A73 2.33265 -0.00001 0.00000 -0.00002 -0.00002 2.33263 A74 1.85345 0.00000 0.00000 0.00002 0.00001 1.85346 A75 2.09709 0.00000 0.00000 0.00000 0.00001 2.09709 A76 2.15253 -0.00001 -0.00004 0.00000 -0.00004 2.15249 A77 2.16239 0.00000 0.00004 0.00000 0.00004 2.16243 A78 1.96826 0.00000 0.00001 0.00000 0.00000 1.96827 A79 2.01839 0.00000 -0.00003 0.00001 -0.00001 2.01838 A80 2.25677 0.00000 0.00001 0.00000 0.00001 2.25678 A81 2.00803 0.00000 0.00002 -0.00001 0.00000 2.00803 A82 2.08998 0.00000 0.00001 -0.00001 0.00000 2.08997 A83 2.15130 0.00000 -0.00002 0.00001 -0.00001 2.15129 A84 2.04191 0.00000 0.00001 0.00000 0.00001 2.04192 A85 1.80551 0.00000 0.00000 -0.00001 -0.00002 1.80549 A86 1.79974 -0.00001 -0.00001 -0.00002 -0.00002 1.79972 A87 1.88001 0.00000 0.00000 0.00000 0.00000 1.88001 A88 2.20211 0.00000 -0.00002 0.00000 -0.00002 2.20209 A89 2.20107 0.00000 0.00002 0.00000 0.00002 2.20109 A90 1.85163 0.00000 0.00001 0.00000 0.00001 1.85163 A91 2.20709 0.00000 0.00000 -0.00001 -0.00001 2.20709 A92 2.22447 0.00000 -0.00001 0.00001 0.00000 2.22447 A93 1.84559 0.00000 0.00000 0.00001 0.00002 1.84561 A94 2.23050 0.00000 0.00000 0.00000 0.00000 2.23050 A95 2.20709 0.00000 0.00000 -0.00001 -0.00001 2.20707 A96 1.93014 -0.00001 0.00000 -0.00002 -0.00001 1.93012 A97 2.13952 0.00000 -0.00007 0.00001 -0.00005 2.13947 A98 2.21352 0.00001 0.00007 0.00000 0.00007 2.21359 A99 3.13219 0.00000 -0.00003 0.00007 0.00004 3.13223 A100 3.12439 0.00000 -0.00001 0.00002 0.00001 3.12439 A101 3.14335 0.00000 0.00000 0.00000 0.00000 3.14335 A102 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00589 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-0.77777 0.00000 0.00033 0.00011 0.00044 -0.77733 D39 -0.78349 0.00000 0.00027 0.00014 0.00040 -0.78309 D40 2.34923 0.00000 0.00030 0.00012 0.00043 2.34966 D41 3.13111 0.00000 0.00002 0.00001 0.00003 3.13114 D42 -0.00740 0.00000 0.00003 0.00000 0.00003 -0.00737 D43 -0.00216 0.00000 -0.00002 0.00001 -0.00001 -0.00217 D44 -3.14067 0.00000 -0.00001 0.00000 0.00000 -3.14068 D45 3.13881 0.00000 -0.00003 0.00001 -0.00002 3.13879 D46 -0.00433 0.00000 -0.00002 0.00000 -0.00002 -0.00435 D47 -0.01111 0.00000 0.00001 0.00000 0.00001 -0.01110 D48 3.12894 0.00000 0.00002 -0.00001 0.00002 3.12895 D49 0.01191 0.00000 0.00001 -0.00002 -0.00001 0.01190 D50 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D51 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D52 -0.00351 0.00000 -0.00002 0.00000 -0.00001 -0.00352 D53 0.01482 0.00000 0.00000 -0.00002 -0.00001 0.01480 D54 3.13973 0.00000 -0.00001 -0.00001 -0.00001 3.13972 D55 -3.12522 0.00000 -0.00001 -0.00001 -0.00001 -3.12524 D56 -0.00031 0.00000 -0.00002 0.00000 -0.00002 -0.00032 D57 -0.00829 0.00000 0.00000 0.00001 0.00001 -0.00828 D58 3.13595 0.00000 0.00000 0.00001 0.00001 3.13595 D59 -3.13749 0.00000 0.00002 0.00000 0.00002 -3.13747 D60 0.00675 0.00000 0.00001 0.00000 0.00002 0.00676 D61 -0.00507 0.00000 -0.00001 0.00001 0.00000 -0.00507 D62 3.13388 0.00000 -0.00001 0.00001 0.00000 3.13388 D63 -3.12987 0.00000 0.00000 0.00000 0.00000 -3.12987 D64 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D65 3.12954 0.00000 0.00002 0.00001 0.00003 3.12957 D66 -0.00942 0.00000 0.00003 -0.00001 0.00002 -0.00940 D67 -0.00330 0.00000 -0.00001 0.00002 0.00000 -0.00330 D68 3.14092 0.00000 -0.00001 0.00001 0.00000 3.14092 D69 3.14031 0.00000 -0.00004 0.00001 -0.00002 3.14029 D70 -0.00079 0.00000 -0.00003 0.00000 -0.00003 -0.00082 D71 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D72 3.13203 0.00000 0.00001 -0.00001 0.00000 3.13203 D73 0.01245 0.00000 0.00001 -0.00002 -0.00001 0.01244 D74 3.14062 0.00000 -0.00001 -0.00001 -0.00002 3.14060 D75 -3.13180 0.00000 0.00001 -0.00001 0.00000 -3.13180 D76 -0.00363 0.00000 -0.00001 0.00000 -0.00001 -0.00364 D77 0.01444 0.00000 0.00001 -0.00002 -0.00001 0.01443 D78 3.14137 0.00000 -0.00001 -0.00001 -0.00001 3.14136 D79 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D80 -0.00072 0.00000 -0.00001 0.00001 -0.00001 -0.00072 D81 -0.00813 0.00000 0.00000 0.00001 0.00000 -0.00813 D82 3.13448 0.00000 0.00000 0.00001 0.00000 3.13448 D83 -3.13621 0.00000 0.00002 0.00000 0.00001 -3.13619 D84 0.00640 0.00000 0.00001 0.00000 0.00001 0.00641 D85 -0.00531 0.00000 -0.00001 0.00001 0.00001 -0.00530 D86 3.13527 0.00000 -0.00001 0.00001 0.00000 3.13528 D87 -3.13214 0.00000 0.00001 0.00000 0.00001 -3.13213 D88 0.00844 0.00000 0.00001 0.00000 0.00001 0.00845 D89 3.13860 0.00000 0.00001 0.00003 0.00004 3.13864 D90 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D91 -3.13790 0.00000 -0.00002 -0.00003 -0.00005 -3.13794 D92 0.00362 0.00000 0.00024 0.00023 0.00047 0.00409 D93 0.00054 0.00000 -0.00002 0.00000 -0.00002 0.00051 D94 -3.14113 0.00000 0.00023 0.00026 0.00050 -3.14063 D95 -3.13922 0.00000 0.00001 0.00000 0.00001 -3.13921 D96 0.00125 0.00000 -0.00001 -0.00001 -0.00002 0.00123 D97 0.00077 0.00000 -0.00001 -0.00001 -0.00002 0.00075 D98 3.14124 0.00000 -0.00003 -0.00001 -0.00004 3.14119 D99 -0.00091 0.00000 0.00000 0.00001 0.00000 -0.00091 D100 -3.14001 0.00000 0.00003 0.00002 0.00005 -3.13997 D101 -0.00064 0.00000 0.00002 -0.00001 0.00001 -0.00063 D102 -3.13904 0.00000 -0.00003 -0.00002 -0.00005 -3.13909 D103 3.13859 0.00000 -0.00001 -0.00002 -0.00003 3.13856 D104 0.00019 0.00000 -0.00006 -0.00003 -0.00009 0.00009 D105 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D106 -3.14038 0.00000 0.00003 0.00003 0.00006 -3.14031 D107 -0.00102 0.00000 0.00002 0.00001 0.00002 -0.00100 D108 3.14065 0.00000 -0.00024 -0.00026 -0.00050 3.14014 D109 3.13890 0.00000 -0.00001 -0.00001 -0.00002 3.13888 D110 -0.00262 0.00000 -0.00027 -0.00028 -0.00054 -0.00316 D111 3.13136 0.00000 0.00007 0.00001 0.00008 3.13145 D112 -0.01095 0.00000 0.00008 0.00003 0.00011 -0.01084 D113 -0.00975 0.00000 0.00007 0.00000 0.00007 -0.00968 D114 3.13112 0.00000 0.00007 0.00002 0.00010 3.13122 D115 -3.14115 0.00000 -0.00001 0.00000 -0.00001 -3.14116 D116 -0.00105 0.00000 0.00000 0.00000 0.00001 -0.00105 D117 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D118 3.14011 0.00000 0.00001 0.00001 0.00002 3.14012 D119 3.14128 0.00000 0.00001 0.00000 0.00001 3.14129 D120 0.00051 0.00000 -0.00002 -0.00002 -0.00004 0.00047 D121 0.00006 0.00000 0.00001 0.00000 0.00000 0.00006 D122 -3.14072 0.00000 -0.00002 -0.00002 -0.00005 -3.14076 D123 0.00204 0.00000 -0.00002 0.00000 -0.00001 0.00202 D124 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14063 D125 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D126 0.00011 0.00000 0.00001 0.00000 0.00000 0.00011 D127 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D128 -3.14017 0.00000 -0.00001 0.00000 -0.00002 -3.14019 D129 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D130 0.00056 0.00000 -0.00001 -0.00001 -0.00002 0.00054 D131 -3.14125 0.00000 0.00001 -0.00001 0.00001 -3.14124 D132 0.00077 0.00000 0.00001 -0.00001 0.00001 0.00077 D133 0.00155 0.00000 -0.00001 -0.00001 -0.00001 0.00154 D134 -3.13962 0.00000 -0.00001 -0.00001 -0.00001 -3.13964 D135 -0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00011 D136 3.14063 0.00000 0.00002 0.00002 0.00005 3.14067 D137 3.14058 0.00000 0.00001 0.00000 0.00001 3.14059 D138 -0.00187 0.00000 0.00004 0.00002 0.00006 -0.00181 D139 3.14105 0.00000 0.00002 -0.00001 0.00001 3.14106 D140 0.00011 0.00000 0.00001 -0.00002 -0.00001 0.00010 D141 -3.14059 0.00000 -0.00002 0.00000 -0.00002 -3.14061 D142 -0.00213 0.00000 0.00002 0.00002 0.00004 -0.00209 D143 0.00035 0.00000 -0.00002 0.00002 0.00000 0.00035 D144 3.13881 0.00000 0.00003 0.00003 0.00006 3.13887 D145 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D147 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D148 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14118 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004344 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.343901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471393 -0.156468 -0.106113 2 6 0 2.107468 0.970124 0.439358 3 6 0 2.285211 -1.188786 -0.604789 4 6 0 3.490145 1.063035 0.493105 5 1 0 1.530501 1.792631 0.848929 6 6 0 3.665600 -1.097662 -0.561987 7 1 0 1.811571 -2.059704 -1.039519 8 6 0 4.298160 0.030146 -0.009091 9 1 0 3.951662 1.939377 0.929996 10 1 0 4.267796 -1.903556 -0.962458 11 7 0 5.704896 0.121338 0.040851 12 6 0 6.351506 1.379364 -0.131516 13 6 0 7.388440 1.766762 0.726658 14 6 0 5.965621 2.240521 -1.167199 15 6 0 8.026281 2.991132 0.547648 16 1 0 7.692018 1.104969 1.528843 17 6 0 6.597790 3.469727 -1.329640 18 1 0 5.172190 1.942020 -1.841965 19 6 0 7.632888 3.851582 -0.476569 20 1 0 8.827085 3.277360 1.220328 21 1 0 6.289281 4.124632 -2.136937 22 1 0 8.128082 4.806245 -0.609877 23 6 0 6.494441 -1.040332 0.282086 24 6 0 7.647642 -1.281745 -0.475467 25 6 0 6.134505 -1.949455 1.285357 26 6 0 8.425098 -2.409627 -0.228446 27 1 0 7.930914 -0.582746 -1.253164 28 6 0 6.908637 -3.082946 1.515250 29 1 0 5.248788 -1.764507 1.881167 30 6 0 8.059125 -3.318866 0.763364 31 1 0 9.314498 -2.583508 -0.823786 32 1 0 6.617326 -3.777253 2.295507 33 1 0 8.663132 -4.199317 0.948569 34 6 0 0.023326 -0.291231 -0.170691 35 6 0 -1.920367 -1.035723 -0.523853 36 6 0 -2.122247 0.194827 0.071408 37 6 0 -5.486238 -0.679942 -0.333303 38 6 0 -7.650546 -1.272189 -0.613207 39 6 0 -7.617355 -0.012078 0.011712 40 1 0 -8.542864 -1.814846 -0.877560 41 6 0 -4.058104 -0.559378 -0.283155 42 6 0 -8.618292 0.881580 0.462772 43 1 0 -8.258223 1.800999 0.915764 44 6 0 -9.986548 0.754799 0.411308 45 6 0 -10.813019 1.792384 0.932717 46 6 0 -10.644836 -0.377390 -0.144168 47 7 0 -11.474979 2.640349 1.358839 48 7 0 -11.162525 -1.306350 -0.599999 49 7 0 -0.616516 -1.351188 -0.679884 50 7 0 -3.426292 0.506666 0.228972 51 6 0 -6.334053 -1.684795 -0.826284 52 1 0 -6.024272 -2.609302 -1.288260 53 7 0 -0.856862 0.681717 0.301426 54 1 0 -0.606589 1.560281 0.723517 55 7 0 -3.181249 -1.528552 -0.756168 56 1 0 -3.432303 -2.408482 -1.177818 57 7 0 -6.274261 0.310277 0.162904 58 1 0 -5.896102 1.150674 0.576533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971581 0.0235400 0.0222693 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9481238207 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125828 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002596 -0.000006949 -0.000002103 2 6 -0.000002514 -0.000004432 -0.000001765 3 6 -0.000010925 0.000011368 0.000003641 4 6 0.000004754 0.000000143 -0.000002613 5 1 0.000004933 -0.000000628 0.000002395 6 6 -0.000001214 -0.000002937 0.000002723 7 1 0.000005513 -0.000002125 -0.000000972 8 6 0.000016503 0.000001568 -0.000000282 9 1 -0.000004086 0.000000543 -0.000000244 10 1 -0.000002756 -0.000000633 0.000000373 11 7 -0.000026728 0.000002858 0.000002980 12 6 0.000009060 0.000009306 0.000001213 13 6 -0.000005873 -0.000002715 -0.000001605 14 6 0.000003122 -0.000006257 0.000003921 15 6 0.000000677 -0.000000994 -0.000001430 16 1 0.000001077 0.000000968 0.000000023 17 6 0.000000451 -0.000000042 0.000001201 18 1 0.000000729 0.000001396 -0.000000338 19 6 -0.000001435 -0.000004277 0.000000040 20 1 -0.000000796 -0.000000502 -0.000000492 21 1 0.000001502 -0.000001635 0.000000132 22 1 0.000000300 -0.000001231 -0.000000175 23 6 0.000016217 -0.000015464 -0.000002146 24 6 -0.000010262 0.000001461 0.000001916 25 6 0.000002133 0.000006347 -0.000001438 26 6 0.000000643 -0.000001790 0.000002988 27 1 0.000001616 -0.000001999 0.000001278 28 6 -0.000001244 -0.000001300 0.000000475 29 1 -0.000000168 -0.000001325 0.000000579 30 6 -0.000002460 0.000003663 -0.000000057 31 1 -0.000001261 -0.000001443 0.000001772 32 1 0.000000470 0.000000558 0.000000717 33 1 -0.000000737 -0.000000406 0.000001209 34 6 0.000009078 -0.000003353 0.000001115 35 6 0.000002308 0.000011003 0.000005130 36 6 0.000000373 -0.000011090 -0.000009427 37 6 0.000002883 -0.000012517 -0.000005398 38 6 -0.000010348 0.000010315 0.000006497 39 6 0.000009986 -0.000006943 -0.000006392 40 1 0.000001281 0.000000929 -0.000000854 41 6 -0.000001806 -0.000017049 -0.000010183 42 6 -0.000002232 0.000003482 0.000000986 43 1 -0.000002493 0.000000737 -0.000001040 44 6 0.000006564 -0.000006751 -0.000005642 45 6 -0.000003506 0.000000361 -0.000000943 46 6 -0.000002570 0.000007231 0.000001676 47 7 0.000001145 0.000002790 -0.000001369 48 7 0.000000196 0.000000368 -0.000000974 49 7 -0.000000393 -0.000002437 -0.000001826 50 7 0.000003081 0.000012945 0.000008425 51 6 0.000012022 0.000008128 0.000001369 52 1 0.000000465 0.000000983 0.000000285 53 7 -0.000003948 0.000011469 0.000011979 54 1 0.000000803 -0.000000119 -0.000010220 55 7 -0.000009529 -0.000002354 -0.000000767 56 1 -0.000001179 0.000002664 0.000001742 57 7 -0.000003289 0.000011282 0.000004557 58 1 -0.000003538 -0.000003170 -0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026728 RMS 0.000005586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013198 RMS 0.000002795 Search for a local minimum. Step number 9 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.12D-08 DEPred=-1.34D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00095 0.01292 0.01363 0.01423 0.01541 Eigenvalues --- 0.01646 0.01787 0.01813 0.01862 0.01870 Eigenvalues --- 0.01873 0.01882 0.01893 0.01896 0.01913 Eigenvalues --- 0.01921 0.01955 0.02007 0.02023 0.02028 Eigenvalues --- 0.02065 0.02091 0.02093 0.02094 0.02096 Eigenvalues --- 0.02100 0.02110 0.02131 0.02135 0.02136 Eigenvalues --- 0.02144 0.02146 0.02147 0.02152 0.02157 Eigenvalues --- 0.02162 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02185 0.02187 0.02189 0.02191 Eigenvalues --- 0.02192 0.02202 0.02210 0.02239 0.02331 Eigenvalues --- 0.02425 0.02425 0.03992 0.04910 0.04912 Eigenvalues --- 0.05131 0.07410 0.13615 0.15579 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16016 0.16025 Eigenvalues --- 0.16127 0.16211 0.20306 0.21955 0.22000 Eigenvalues --- 0.22000 0.22001 0.22031 0.22760 0.22962 Eigenvalues --- 0.23171 0.23448 0.23482 0.23828 0.23909 Eigenvalues --- 0.24159 0.24286 0.24536 0.24859 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25001 Eigenvalues --- 0.25028 0.25239 0.27074 0.27127 0.32220 Eigenvalues --- 0.35284 0.35450 0.35479 0.35483 0.35484 Eigenvalues --- 0.35528 0.35556 0.35592 0.35596 0.35606 Eigenvalues --- 0.35609 0.35635 0.35690 0.35718 0.35766 Eigenvalues --- 0.36141 0.36456 0.37760 0.39181 0.40540 Eigenvalues --- 0.40741 0.41137 0.41438 0.41558 0.41730 Eigenvalues --- 0.41820 0.41977 0.42010 0.42100 0.42176 Eigenvalues --- 0.42242 0.42255 0.43214 0.43464 0.44412 Eigenvalues --- 0.44764 0.44894 0.45096 0.45823 0.45834 Eigenvalues --- 0.46025 0.46102 0.46177 0.46392 0.46518 Eigenvalues --- 0.46586 0.46699 0.46766 0.46813 0.47003 Eigenvalues --- 0.47114 0.47211 0.48146 0.49760 0.50802 Eigenvalues --- 0.50826 0.53246 0.53718 0.54878 0.58896 Eigenvalues --- 0.64316 1.29966 1.31903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.94274991D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.10273 -0.81412 -0.35794 -0.06032 0.12964 Iteration 1 RMS(Cart)= 0.00164822 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 0.00000 0.00000 0.00000 2.65326 R2 2.65684 -0.00001 0.00001 -0.00001 0.00001 2.65684 R3 2.75098 -0.00001 -0.00001 0.00000 -0.00001 2.75097 R4 2.62074 0.00000 0.00003 0.00000 0.00003 2.62077 R5 2.05029 0.00000 -0.00001 0.00000 -0.00001 2.05029 R6 2.61549 0.00000 0.00000 0.00000 0.00000 2.61549 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R8 2.65367 0.00000 -0.00004 0.00000 -0.00004 2.65363 R9 2.04566 0.00000 0.00000 0.00000 0.00001 2.04567 R10 2.65759 0.00000 -0.00001 0.00000 -0.00001 2.65758 R11 2.04622 0.00000 0.00001 0.00000 0.00001 2.04623 R12 2.66560 -0.00001 0.00007 0.00000 0.00007 2.66566 R13 2.69274 0.00000 -0.00002 0.00000 -0.00002 2.69272 R14 2.69314 0.00001 -0.00004 0.00000 -0.00004 2.69310 R15 2.64681 -0.00001 0.00001 0.00000 0.00001 2.64682 R16 2.64773 -0.00001 0.00000 0.00000 0.00000 2.64773 R17 2.63070 0.00000 0.00001 0.00000 0.00000 2.63071 R18 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R19 2.63003 0.00000 0.00001 0.00000 0.00001 2.63004 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 R21 2.63490 0.00000 0.00001 0.00000 0.00001 2.63491 R22 2.04904 0.00000 0.00000 0.00000 0.00000 2.04903 R23 2.63545 0.00000 0.00001 0.00000 0.00000 2.63546 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64699 -0.00001 0.00002 0.00000 0.00002 2.64701 R27 2.64738 -0.00001 0.00000 0.00000 0.00001 2.64738 R28 2.63044 0.00000 0.00000 0.00000 0.00000 2.63044 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R30 2.63000 0.00000 0.00001 0.00000 0.00001 2.63001 R31 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R32 2.63503 0.00000 0.00002 0.00000 0.00001 2.63504 R33 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R34 2.63521 0.00000 0.00001 0.00000 0.00000 2.63521 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52982 0.00000 0.00003 0.00000 0.00003 2.52985 R38 2.63497 0.00001 0.00000 0.00000 0.00001 2.63498 R39 2.61121 0.00000 -0.00001 0.00000 -0.00001 2.61119 R40 2.55210 0.00000 -0.00002 0.00000 -0.00002 2.55208 R41 2.59566 0.00000 0.00002 0.00000 0.00003 2.59568 R42 2.55120 0.00000 0.00000 0.00000 0.00000 2.55120 R43 2.59875 0.00000 0.00002 0.00000 0.00002 2.59876 R44 2.71004 -0.00001 0.00000 0.00000 0.00000 2.71004 R45 2.65340 -0.00001 -0.00002 -0.00001 -0.00003 2.65337 R46 2.56873 0.00001 0.00006 0.00000 0.00007 2.56880 R47 2.65875 -0.00001 0.00000 -0.00001 -0.00001 2.65874 R48 2.03581 0.00000 0.00000 0.00000 0.00000 2.03582 R49 2.63805 0.00001 0.00000 0.00001 0.00001 2.63806 R50 2.67512 0.00000 0.00000 0.00001 0.00001 2.67512 R51 2.62575 0.00000 -0.00002 0.00000 -0.00002 2.62573 R52 2.53386 0.00001 0.00006 0.00000 0.00006 2.53392 R53 2.62659 -0.00001 -0.00007 0.00000 -0.00007 2.62652 R54 2.05293 0.00000 0.00001 0.00000 0.00000 2.05293 R55 2.59853 0.00000 0.00001 0.00000 0.00001 2.59853 R56 2.69344 0.00000 -0.00002 0.00001 -0.00001 2.69343 R57 2.68830 0.00000 0.00000 0.00000 0.00000 2.68829 R58 2.18655 0.00000 0.00002 0.00000 0.00001 2.18656 R59 2.18650 0.00000 0.00001 0.00000 0.00001 2.18650 R60 2.03889 0.00000 0.00000 0.00000 0.00000 2.03889 R61 1.90166 0.00000 0.00001 0.00000 0.00001 1.90167 R62 1.90393 0.00000 0.00001 0.00000 0.00001 1.90394 R63 1.90887 -0.00001 0.00001 0.00000 0.00001 1.90887 A1 2.05412 0.00000 0.00002 0.00000 0.00002 2.05414 A2 2.14379 0.00000 -0.00003 0.00000 -0.00003 2.14377 A3 2.08527 0.00000 0.00001 0.00000 0.00000 2.08528 A4 2.11821 0.00000 -0.00001 0.00000 -0.00001 2.11821 A5 2.11067 0.00000 0.00001 0.00000 0.00001 2.11069 A6 2.05417 -0.00001 0.00000 -0.00001 -0.00001 2.05416 A7 2.11531 0.00000 -0.00002 0.00000 -0.00002 2.11528 A8 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3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D1 -0.00583 0.00000 0.00007 0.00005 0.00012 -0.00571 D2 -3.12980 0.00000 0.00026 0.00016 0.00043 -3.12938 D3 3.13444 0.00000 0.00003 0.00003 0.00006 3.13450 D4 0.01047 0.00000 0.00022 0.00015 0.00037 0.01083 D5 -0.00183 0.00000 -0.00004 -0.00004 -0.00009 -0.00192 D6 -3.12921 0.00000 -0.00002 -0.00003 -0.00004 -3.12925 D7 3.14104 0.00000 0.00000 -0.00003 -0.00003 3.14101 D8 0.01366 0.00000 0.00002 -0.00001 0.00001 0.01368 D9 -3.13834 0.00000 0.00154 0.00090 0.00244 -3.13590 D10 -0.00026 0.00001 0.00154 0.00091 0.00245 0.00219 D11 0.00191 0.00000 0.00150 0.00088 0.00238 0.00428 D12 3.13999 0.00001 0.00150 0.00089 0.00239 -3.14081 D13 0.00840 0.00000 -0.00005 -0.00001 -0.00006 0.00834 D14 -3.12932 0.00000 -0.00002 0.00002 0.00000 -3.12933 D15 3.13293 0.00000 -0.00024 -0.00013 -0.00036 3.13257 D16 -0.00480 0.00000 -0.00021 -0.00010 -0.00030 -0.00510 D17 0.00699 0.00000 0.00000 0.00001 0.00000 0.00699 D18 -3.13088 0.00000 0.00000 0.00002 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D37 2.37311 0.00000 0.00045 0.00006 0.00050 2.37361 D38 -0.77733 0.00000 0.00047 0.00008 0.00055 -0.77678 D39 -0.78309 0.00000 0.00044 0.00008 0.00052 -0.78257 D40 2.34966 0.00000 0.00047 0.00010 0.00057 2.35023 D41 3.13114 0.00000 0.00003 0.00001 0.00004 3.13118 D42 -0.00737 0.00000 0.00004 0.00001 0.00005 -0.00732 D43 -0.00217 0.00000 -0.00001 -0.00001 -0.00002 -0.00219 D44 -3.14068 0.00000 0.00000 -0.00001 -0.00001 -3.14069 D45 3.13879 0.00000 -0.00002 -0.00002 -0.00004 3.13875 D46 -0.00435 0.00000 -0.00002 -0.00001 -0.00003 -0.00438 D47 -0.01110 0.00000 0.00001 0.00001 0.00002 -0.01108 D48 3.12895 0.00000 0.00002 0.00001 0.00003 3.12898 D49 0.01190 0.00000 0.00000 0.00001 0.00001 0.01191 D50 3.14118 0.00000 -0.00002 0.00001 -0.00001 3.14117 D51 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13280 D52 -0.00352 0.00000 -0.00002 0.00000 -0.00002 -0.00354 D53 0.01480 0.00000 -0.00001 0.00001 -0.00001 0.01480 D54 3.13972 0.00000 -0.00002 0.00000 -0.00002 3.13970 D55 -3.12524 0.00000 -0.00002 0.00001 -0.00001 -3.12525 D56 -0.00032 0.00000 -0.00003 0.00000 -0.00003 -0.00035 D57 -0.00828 0.00000 0.00001 0.00000 0.00001 -0.00827 D58 3.13595 0.00000 0.00001 0.00000 0.00000 3.13596 D59 -3.13747 0.00000 0.00002 0.00001 0.00003 -3.13744 D60 0.00676 0.00000 0.00002 0.00000 0.00002 0.00679 D61 -0.00507 0.00000 0.00000 -0.00001 -0.00001 -0.00507 D62 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D63 -3.12987 0.00000 0.00001 0.00000 0.00001 -3.12986 D64 0.00908 0.00000 0.00001 0.00000 0.00001 0.00909 D65 3.12957 0.00000 0.00003 0.00001 0.00004 3.12961 D66 -0.00940 0.00000 0.00003 0.00001 0.00004 -0.00936 D67 -0.00330 0.00000 0.00001 -0.00002 -0.00001 -0.00331 D68 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14091 D69 3.14029 0.00000 -0.00002 -0.00002 -0.00004 3.14025 D70 -0.00082 0.00000 -0.00003 -0.00001 -0.00004 -0.00086 D71 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D72 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D73 0.01244 0.00000 -0.00001 0.00002 0.00001 0.01245 D74 3.14060 0.00000 -0.00002 0.00001 -0.00001 3.14059 D75 -3.13180 0.00000 0.00000 0.00001 0.00000 -3.13179 D76 -0.00364 0.00000 -0.00002 0.00000 -0.00002 -0.00365 D77 0.01443 0.00000 -0.00001 0.00001 0.00000 0.01444 D78 3.14136 0.00000 -0.00002 0.00000 -0.00002 3.14134 D79 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D80 -0.00072 0.00000 -0.00001 -0.00001 -0.00002 -0.00074 D81 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D82 3.13448 0.00000 0.00000 -0.00001 0.00000 3.13448 D83 -3.13619 0.00000 0.00001 0.00001 0.00002 -3.13617 D84 0.00641 0.00000 0.00002 0.00000 0.00002 0.00643 D85 -0.00530 0.00000 0.00001 -0.00001 0.00000 -0.00531 D86 3.13528 0.00000 0.00001 -0.00001 0.00000 3.13527 D87 -3.13213 0.00000 0.00002 0.00000 0.00001 -3.13211 D88 0.00845 0.00000 0.00001 0.00000 0.00002 0.00847 D89 3.13864 0.00000 0.00005 0.00003 0.00007 3.13871 D90 0.00022 0.00000 0.00005 0.00001 0.00006 0.00028 D91 -3.13794 0.00000 -0.00006 -0.00004 -0.00010 -3.13805 D92 0.00409 0.00000 0.00056 0.00036 0.00092 0.00501 D93 0.00051 0.00000 -0.00007 -0.00003 -0.00009 0.00042 D94 -3.14063 0.00000 0.00056 0.00037 0.00093 -3.13970 D95 -3.13921 0.00000 0.00001 0.00000 0.00002 -3.13919 D96 0.00123 0.00000 -0.00002 -0.00002 -0.00004 0.00119 D97 0.00075 0.00000 -0.00002 -0.00001 -0.00003 0.00072 D98 3.14119 0.00000 -0.00006 -0.00003 -0.00009 3.14110 D99 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D100 -3.13997 0.00000 0.00004 0.00003 0.00007 -3.13990 D101 -0.00063 0.00000 0.00002 0.00005 0.00007 -0.00056 D102 -3.13909 0.00000 -0.00006 0.00000 -0.00006 -3.13915 D103 3.13856 0.00000 -0.00003 0.00003 -0.00001 3.13855 D104 0.00009 0.00000 -0.00011 -0.00003 -0.00013 -0.00004 D105 -0.00053 0.00000 0.00001 -0.00003 -0.00002 -0.00054 D106 -3.14031 0.00000 0.00007 0.00000 0.00008 -3.14024 D107 -0.00100 0.00000 0.00005 0.00002 0.00008 -0.00092 D108 3.14014 0.00000 -0.00058 -0.00038 -0.00096 3.13918 D109 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13887 D110 -0.00316 0.00000 -0.00064 -0.00041 -0.00104 -0.00421 D111 3.13145 0.00000 0.00010 0.00002 0.00012 3.13156 D112 -0.01084 0.00000 0.00011 -0.00002 0.00010 -0.01074 D113 -0.00968 0.00000 0.00009 0.00002 0.00010 -0.00958 D114 3.13122 0.00000 0.00010 -0.00002 0.00009 3.13130 D115 -3.14116 0.00000 -0.00001 0.00000 -0.00001 -3.14117 D116 -0.00105 0.00000 0.00001 0.00000 0.00001 -0.00103 D117 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D118 3.14012 0.00000 0.00002 0.00000 0.00002 3.14015 D119 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D120 0.00047 0.00000 -0.00004 -0.00002 -0.00006 0.00041 D121 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D122 -3.14076 0.00000 -0.00005 -0.00002 -0.00007 -3.14083 D123 0.00202 0.00000 -0.00002 0.00000 -0.00001 0.00201 D124 -3.14063 0.00000 0.00001 0.00001 0.00002 -3.14062 D125 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D126 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D127 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D128 -3.14019 0.00000 -0.00003 -0.00001 -0.00003 -3.14023 D129 3.14066 0.00000 -0.00001 -0.00001 -0.00001 3.14064 D130 0.00054 0.00000 -0.00002 -0.00001 -0.00003 0.00051 D131 -3.14124 0.00000 0.00001 -0.00001 0.00000 -3.14124 D132 0.00077 0.00000 0.00000 -0.00001 -0.00001 0.00077 D133 0.00154 0.00000 -0.00002 -0.00001 -0.00003 0.00151 D134 -3.13964 0.00000 -0.00002 -0.00002 -0.00004 -3.13968 D135 -0.00011 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 D136 3.14067 0.00000 0.00005 0.00002 0.00007 3.14074 D137 3.14059 0.00000 0.00001 0.00000 0.00001 3.14060 D138 -0.00181 0.00000 0.00007 0.00002 0.00009 -0.00172 D139 3.14106 0.00000 0.00001 0.00003 0.00004 3.14111 D140 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D141 -3.14061 0.00000 -0.00003 -0.00004 -0.00007 -3.14068 D142 -0.00209 0.00000 0.00005 0.00001 0.00006 -0.00204 D143 0.00035 0.00000 -0.00001 -0.00007 -0.00009 0.00027 D144 3.13887 0.00000 0.00006 -0.00002 0.00004 3.13891 D145 3.14124 0.00000 0.00001 0.00000 0.00001 3.14124 D146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D147 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D148 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009388 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-2.187445D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471437 -0.156834 -0.105474 2 6 0 2.107462 0.969281 0.441037 3 6 0 2.285279 -1.188555 -0.605359 4 6 0 3.490155 1.062366 0.494506 5 1 0 1.530480 1.791124 0.851909 6 6 0 3.665665 -1.097249 -0.562798 7 1 0 1.811691 -2.059115 -1.040863 8 6 0 4.298167 0.030121 -0.008954 9 1 0 3.951655 1.938314 0.932210 10 1 0 4.267914 -1.902642 -0.964206 11 7 0 5.704938 0.121498 0.040686 12 6 0 6.351216 1.379724 -0.131380 13 6 0 7.388423 1.766977 0.726535 14 6 0 5.964674 2.241283 -1.166483 15 6 0 8.025897 2.991582 0.547824 16 1 0 7.692521 1.104894 1.528284 17 6 0 6.596480 3.470720 -1.328623 18 1 0 5.171012 1.942935 -1.841046 19 6 0 7.631862 3.852425 -0.475825 20 1 0 8.826910 3.277697 1.220304 21 1 0 6.287471 4.125926 -2.135484 22 1 0 8.126772 4.807266 -0.608902 23 6 0 6.494670 -1.040151 0.281272 24 6 0 7.648062 -1.280838 -0.476236 25 6 0 6.134716 -1.950057 1.283831 26 6 0 8.425677 -2.408751 -0.229860 27 1 0 7.931374 -0.581260 -1.253396 28 6 0 6.909012 -3.083573 1.513071 29 1 0 5.248858 -1.765714 1.879618 30 6 0 8.059689 -3.318766 0.761244 31 1 0 9.315209 -2.582060 -0.825168 32 1 0 6.617681 -3.778471 2.292795 33 1 0 8.663820 -4.199236 0.945943 34 6 0 0.023377 -0.291716 -0.169853 35 6 0 -1.920283 -1.036704 -0.522067 36 6 0 -2.122217 0.194668 0.071458 37 6 0 -5.486165 -0.680655 -0.332244 38 6 0 -7.650502 -1.273154 -0.611364 39 6 0 -7.617250 -0.012109 0.011658 40 1 0 -8.542852 -1.816133 -0.874948 41 6 0 -4.058031 -0.560075 -0.282168 42 6 0 -8.618190 0.882273 0.461287 43 1 0 -8.258112 1.802357 0.912926 44 6 0 -9.986451 0.755487 0.409892 45 6 0 -10.812902 1.793900 0.929666 46 6 0 -10.644757 -0.377493 -0.143945 47 7 0 -11.474816 2.642577 1.354456 48 7 0 -11.162450 -1.307114 -0.598433 49 7 0 -0.616439 -1.352403 -0.677592 50 7 0 -3.426271 0.506724 0.228531 51 6 0 -6.334020 -1.686178 -0.823740 52 1 0 -6.024256 -2.611411 -1.284277 53 7 0 -0.856840 0.681863 0.300919 54 1 0 -0.606581 1.561341 0.721120 55 7 0 -3.181161 -1.529897 -0.753709 56 1 0 -3.432194 -2.410408 -1.174170 57 7 0 -6.274158 0.310402 0.162433 58 1 0 -5.895900 1.151352 0.574855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971524 0.0235413 0.0222691 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9579612716 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000003 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125830 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003431 -0.000006037 -0.000000738 2 6 0.000012666 -0.000004118 -0.000000982 3 6 -0.000005761 0.000012393 0.000002707 4 6 -0.000012959 0.000004391 -0.000004497 5 1 0.000001678 0.000000224 0.000002162 6 6 -0.000002011 -0.000002853 0.000006347 7 1 0.000002302 -0.000000064 0.000001107 8 6 0.000032454 -0.000005991 -0.000004587 9 1 -0.000003601 -0.000000890 0.000000691 10 1 -0.000003812 -0.000000137 -0.000000177 11 7 -0.000041053 0.000005741 0.000002347 12 6 0.000011396 0.000008277 0.000005841 13 6 -0.000001636 0.000000437 -0.000001094 14 6 0.000003866 0.000000732 0.000000514 15 6 -0.000003946 0.000000326 -0.000005607 16 1 -0.000000741 0.000000394 -0.000000412 17 6 0.000003736 -0.000003018 0.000004921 18 1 0.000001423 -0.000000396 0.000000632 19 6 -0.000003168 -0.000008865 0.000001563 20 1 0.000000147 -0.000001228 -0.000000090 21 1 0.000000427 -0.000001333 0.000000011 22 1 0.000000533 -0.000000752 -0.000000089 23 6 0.000020040 -0.000017234 -0.000005497 24 6 -0.000007611 -0.000000120 0.000001611 25 6 0.000004065 0.000000460 0.000002697 26 6 -0.000003269 -0.000004932 0.000007029 27 1 -0.000000399 -0.000001738 0.000001489 28 6 0.000001557 0.000002146 -0.000002506 29 1 0.000000024 0.000000568 -0.000000627 30 6 -0.000004391 0.000008584 -0.000002783 31 1 -0.000000403 -0.000000688 0.000001483 32 1 -0.000000450 0.000000028 0.000000674 33 1 -0.000000477 -0.000000856 0.000001386 34 6 0.000002909 -0.000012994 -0.000000415 35 6 -0.000011281 -0.000001111 0.000002583 36 6 0.000009792 -0.000002125 -0.000003547 37 6 -0.000009804 0.000011048 0.000007164 38 6 -0.000005968 0.000008775 0.000006284 39 6 0.000001756 -0.000004891 -0.000006891 40 1 0.000002892 0.000000129 -0.000001070 41 6 -0.000008544 0.000014178 0.000011043 42 6 -0.000002307 0.000006755 0.000002730 43 1 -0.000003785 -0.000000248 -0.000001358 44 6 0.000011031 -0.000009249 -0.000006617 45 6 -0.000012178 0.000016449 0.000006133 46 6 -0.000005449 -0.000001842 -0.000002357 47 7 0.000008437 -0.000009265 -0.000006751 48 7 0.000003570 0.000008310 0.000002667 49 7 0.000008105 0.000011841 0.000001682 50 7 -0.000001806 -0.000008631 -0.000007172 51 6 0.000009281 0.000002039 -0.000002282 52 1 -0.000002481 0.000001532 -0.000000153 53 7 -0.000004523 0.000007708 0.000010338 54 1 -0.000000719 -0.000001680 -0.000012337 55 7 0.000003553 -0.000013013 -0.000011905 56 1 0.000001474 0.000006490 0.000004084 57 7 0.000019530 -0.000009154 -0.000003845 58 1 -0.000010681 -0.000004502 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041053 RMS 0.000007296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020426 RMS 0.000003677 Search for a local minimum. Step number 10 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.45D-08 DEPred=-2.19D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00059 0.01091 0.01364 0.01423 0.01492 Eigenvalues --- 0.01646 0.01778 0.01812 0.01853 0.01862 Eigenvalues --- 0.01873 0.01882 0.01892 0.01900 0.01912 Eigenvalues --- 0.01921 0.01949 0.02007 0.02025 0.02029 Eigenvalues --- 0.02065 0.02092 0.02093 0.02095 0.02100 Eigenvalues --- 0.02107 0.02111 0.02131 0.02135 0.02137 Eigenvalues --- 0.02146 0.02147 0.02150 0.02152 0.02157 Eigenvalues --- 0.02164 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02184 0.02189 0.02190 0.02191 Eigenvalues --- 0.02192 0.02206 0.02216 0.02257 0.02334 Eigenvalues --- 0.02425 0.02425 0.04162 0.04910 0.04912 Eigenvalues --- 0.05136 0.07438 0.13357 0.15507 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16019 0.16027 Eigenvalues --- 0.16073 0.16503 0.20516 0.21860 0.22000 Eigenvalues --- 0.22000 0.22001 0.22057 0.22611 0.22951 Eigenvalues --- 0.23057 0.23421 0.23482 0.23854 0.23885 Eigenvalues --- 0.23988 0.24298 0.24381 0.24973 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25057 0.25593 0.26573 0.27115 0.33533 Eigenvalues --- 0.35307 0.35451 0.35479 0.35483 0.35484 Eigenvalues --- 0.35530 0.35556 0.35595 0.35603 0.35609 Eigenvalues --- 0.35612 0.35636 0.35687 0.35715 0.35803 Eigenvalues --- 0.36158 0.36473 0.37701 0.39187 0.40066 Eigenvalues --- 0.40721 0.41207 0.41435 0.41542 0.41732 Eigenvalues --- 0.41809 0.41978 0.42010 0.42079 0.42211 Eigenvalues --- 0.42244 0.42255 0.43232 0.43510 0.44496 Eigenvalues --- 0.44759 0.44846 0.45126 0.45825 0.45835 Eigenvalues --- 0.46031 0.46149 0.46292 0.46363 0.46574 Eigenvalues --- 0.46656 0.46754 0.46766 0.46927 0.47104 Eigenvalues --- 0.47158 0.47905 0.48308 0.49755 0.50814 Eigenvalues --- 0.51869 0.53301 0.54088 0.55368 0.60245 Eigenvalues --- 0.68221 1.29967 1.36546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.61092477D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59341 -0.02866 -0.86361 0.10775 0.19111 Iteration 1 RMS(Cart)= 0.00211574 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 -0.00001 0.00000 0.00000 2.65325 R2 2.65684 -0.00001 0.00000 -0.00001 -0.00001 2.65684 R3 2.75097 0.00000 -0.00002 0.00000 -0.00002 2.75096 R4 2.62077 -0.00001 0.00003 -0.00001 0.00003 2.62080 R5 2.05029 0.00000 -0.00001 0.00000 -0.00001 2.05028 R6 2.61549 0.00000 0.00000 0.00000 0.00000 2.61549 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R8 2.65363 0.00001 -0.00003 0.00000 -0.00003 2.65359 R9 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 R10 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R11 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 R12 2.66566 -0.00002 0.00004 0.00000 0.00004 2.66570 R13 2.69272 0.00001 -0.00001 0.00000 -0.00001 2.69271 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0.00000 -0.00001 D147 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D148 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012418 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-2.203518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471459 -0.157249 -0.104620 2 6 0 2.107454 0.968408 0.442864 3 6 0 2.285318 -1.188374 -0.605696 4 6 0 3.490160 1.061699 0.495970 5 1 0 1.530479 1.789561 0.855112 6 6 0 3.665702 -1.096867 -0.563453 7 1 0 1.811793 -2.058609 -1.041917 8 6 0 4.298173 0.030098 -0.008757 9 1 0 3.951631 1.937273 0.934457 10 1 0 4.267975 -1.901772 -0.965806 11 7 0 5.704963 0.121694 0.040496 12 6 0 6.350894 1.380150 -0.131133 13 6 0 7.388400 1.767140 0.726540 14 6 0 5.963677 2.242233 -1.165539 15 6 0 8.025515 2.991995 0.548260 16 1 0 7.693035 1.104667 1.527762 17 6 0 6.595126 3.471915 -1.327246 18 1 0 5.169767 1.944129 -1.839919 19 6 0 7.630814 3.853355 -0.474702 20 1 0 8.826756 3.277907 1.220550 21 1 0 6.285605 4.127520 -2.133585 22 1 0 8.125446 4.808386 -0.607444 23 6 0 6.494964 -1.039950 0.280151 24 6 0 7.648373 -1.279809 -0.477595 25 6 0 6.135258 -1.950710 1.282021 26 6 0 8.426244 -2.407742 -0.232128 27 1 0 7.931524 -0.579579 -1.254226 28 6 0 6.909805 -3.084242 1.510345 29 1 0 5.249393 -1.767039 1.878002 30 6 0 8.060500 -3.318611 0.758287 31 1 0 9.315777 -2.580405 -0.827619 32 1 0 6.618666 -3.779794 2.289555 33 1 0 8.664828 -4.199094 0.942275 34 6 0 0.023410 -0.292272 -0.168744 35 6 0 -1.920215 -1.037920 -0.519650 36 6 0 -2.122207 0.194612 0.071419 37 6 0 -5.486107 -0.681490 -0.330805 38 6 0 -7.650454 -1.274436 -0.608869 39 6 0 -7.617180 -0.012142 0.011596 40 1 0 -8.542812 -1.817898 -0.871426 41 6 0 -4.057979 -0.560853 -0.280862 42 6 0 -8.618159 0.883161 0.459310 43 1 0 -8.258127 1.804149 0.909144 44 6 0 -9.986417 0.756300 0.408000 45 6 0 -10.812891 1.795784 0.925589 46 6 0 -10.644708 -0.377755 -0.143645 47 7 0 -11.474856 2.645318 1.348597 48 7 0 -11.162412 -1.308249 -0.596336 49 7 0 -0.616376 -1.353965 -0.674439 50 7 0 -3.426269 0.507005 0.227762 51 6 0 -6.333965 -1.687954 -0.820308 52 1 0 -6.024193 -2.614138 -1.278926 53 7 0 -0.856839 0.682218 0.300103 54 1 0 -0.606592 1.562930 0.717720 55 7 0 -3.181089 -1.531583 -0.750394 56 1 0 -3.432104 -2.412911 -1.169158 57 7 0 -6.274101 0.310633 0.161817 58 1 0 -5.895793 1.152360 0.572608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971575 0.0235426 0.0222683 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9652543907 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000004 -0.000013 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125833 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003888 -0.000002604 0.000002135 2 6 0.000026189 -0.000002382 0.000000888 3 6 0.000002943 0.000008867 -0.000000414 4 6 -0.000029699 0.000008575 -0.000005436 5 1 -0.000003303 0.000001032 0.000001785 6 6 -0.000002159 -0.000003101 0.000009234 7 1 -0.000002319 0.000002183 0.000003320 8 6 0.000043090 -0.000012980 -0.000008725 9 1 -0.000001612 -0.000002218 0.000001618 10 1 -0.000003502 0.000000123 -0.000000588 11 7 -0.000048229 0.000007417 0.000001223 12 6 0.000011318 0.000004240 0.000009647 13 6 0.000003792 0.000003534 0.000000492 14 6 0.000003157 0.000008218 -0.000003772 15 6 -0.000007409 0.000001874 -0.000007892 16 1 -0.000002691 -0.000000706 -0.000000631 17 6 0.000006136 -0.000005219 0.000006952 18 1 0.000001664 -0.000002748 0.000001597 19 6 -0.000003576 -0.000011065 0.000002619 20 1 0.000001422 -0.000001744 0.000000483 21 1 -0.000000713 -0.000000668 -0.000000323 22 1 0.000000889 -0.000000074 -0.000000065 23 6 0.000019409 -0.000014346 -0.000007250 24 6 -0.000002657 -0.000002061 0.000000177 25 6 0.000004177 -0.000006140 0.000006749 26 6 -0.000006141 -0.000007466 0.000008975 27 1 -0.000002647 -0.000000984 0.000001427 28 6 0.000003815 0.000004515 -0.000004239 29 1 -0.000000356 0.000002808 -0.000001704 30 6 -0.000004866 0.000011055 -0.000004325 31 1 0.000000819 -0.000000029 0.000001019 32 1 -0.000001509 -0.000000843 0.000000866 33 1 -0.000000118 -0.000001492 0.000001625 34 6 -0.000004853 -0.000018198 -0.000000673 35 6 -0.000025145 -0.000015042 -0.000002912 36 6 0.000017698 0.000011301 0.000001705 37 6 -0.000020329 0.000034560 0.000017914 38 6 0.000001645 0.000003958 0.000003209 39 6 -0.000008334 0.000000066 -0.000004373 40 1 0.000003519 -0.000000549 -0.000001157 41 6 -0.000012487 0.000048668 0.000021468 42 6 -0.000000854 0.000007888 0.000003354 43 1 -0.000003564 -0.000000764 -0.000001691 44 6 0.000014834 -0.000006389 -0.000005288 45 6 -0.000023124 0.000024917 0.000011251 46 6 -0.000009443 -0.000009442 -0.000006424 47 7 0.000016323 -0.000017360 -0.000011086 48 7 0.000007411 0.000014465 0.000005799 49 7 0.000012999 0.000024896 0.000003514 50 7 -0.000005300 -0.000034474 -0.000013645 51 6 0.000002205 -0.000005907 -0.000006033 52 1 -0.000004907 0.000001636 -0.000000705 53 7 -0.000001604 0.000000486 0.000006090 54 1 -0.000001594 -0.000000720 -0.000012801 55 7 0.000016177 -0.000023872 -0.000015614 56 1 0.000003755 0.000007330 0.000006762 57 7 0.000038111 -0.000029292 -0.000012448 58 1 -0.000014564 -0.000003730 -0.000003683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048668 RMS 0.000011831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034419 RMS 0.000005484 Search for a local minimum. Step number 11 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.81D-08 DEPred=-2.20D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.58D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00032 0.00823 0.01364 0.01423 0.01478 Eigenvalues --- 0.01643 0.01771 0.01812 0.01849 0.01862 Eigenvalues --- 0.01872 0.01882 0.01892 0.01896 0.01912 Eigenvalues --- 0.01921 0.01962 0.02007 0.02026 0.02030 Eigenvalues --- 0.02065 0.02092 0.02094 0.02095 0.02101 Eigenvalues --- 0.02107 0.02128 0.02131 0.02135 0.02140 Eigenvalues --- 0.02146 0.02147 0.02151 0.02152 0.02157 Eigenvalues --- 0.02165 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02184 0.02189 0.02191 0.02191 Eigenvalues --- 0.02192 0.02208 0.02227 0.02280 0.02371 Eigenvalues --- 0.02425 0.02425 0.04121 0.04910 0.04912 Eigenvalues --- 0.05180 0.07476 0.12712 0.15753 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16025 0.16030 Eigenvalues --- 0.16054 0.17012 0.20604 0.21767 0.22000 Eigenvalues --- 0.22000 0.22001 0.22094 0.22464 0.22929 Eigenvalues --- 0.23005 0.23395 0.23481 0.23773 0.23873 Eigenvalues --- 0.23941 0.24323 0.24338 0.24992 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25002 0.25037 Eigenvalues --- 0.25062 0.25779 0.26194 0.27160 0.34325 Eigenvalues --- 0.35313 0.35451 0.35479 0.35483 0.35484 Eigenvalues --- 0.35535 0.35556 0.35595 0.35605 0.35609 Eigenvalues --- 0.35624 0.35640 0.35685 0.35716 0.35820 Eigenvalues --- 0.36167 0.36462 0.37968 0.39141 0.40033 Eigenvalues --- 0.40723 0.41254 0.41433 0.41553 0.41732 Eigenvalues --- 0.41803 0.41978 0.42005 0.42066 0.42233 Eigenvalues --- 0.42247 0.42264 0.43253 0.43539 0.44399 Eigenvalues --- 0.44823 0.44850 0.45157 0.45826 0.45835 Eigenvalues --- 0.46031 0.46151 0.46314 0.46343 0.46576 Eigenvalues --- 0.46663 0.46759 0.46767 0.46935 0.47106 Eigenvalues --- 0.47158 0.47977 0.48728 0.49649 0.50827 Eigenvalues --- 0.52279 0.53322 0.53811 0.55545 0.60263 Eigenvalues --- 0.82863 1.29968 1.43004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.14400574D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42572 -0.54397 -1.93360 0.74437 0.30748 Iteration 1 RMS(Cart)= 0.00492968 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 0.00000 0.00000 0.00000 0.00000 2.65325 R2 2.65684 -0.00001 -0.00002 0.00000 -0.00002 2.65682 R3 2.75096 0.00000 -0.00003 0.00000 -0.00004 2.75092 R4 2.62080 -0.00002 0.00003 -0.00001 0.00003 2.62082 R5 2.05028 0.00000 -0.00001 0.00000 -0.00001 2.05027 R6 2.61549 0.00000 0.00001 0.00000 0.00000 2.61549 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04565 R8 2.65359 0.00002 -0.00005 0.00001 -0.00004 2.65355 R9 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 R10 2.65757 0.00000 0.00000 0.00000 -0.00001 2.65757 R11 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 R12 2.66570 -0.00002 0.00003 0.00000 0.00003 2.66573 R13 2.69271 0.00001 -0.00001 0.00000 -0.00001 2.69270 R14 2.69308 0.00001 -0.00002 0.00000 -0.00002 2.69305 R15 2.64682 0.00000 -0.00001 0.00000 -0.00001 2.64681 R16 2.64772 0.00000 -0.00002 0.00000 -0.00002 2.64770 R17 2.63071 -0.00001 0.00000 0.00000 -0.00001 2.63070 R18 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R19 2.63005 -0.00001 0.00001 0.00000 0.00001 2.63005 R20 2.04750 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63492 -0.00001 0.00001 0.00000 0.00000 2.63492 R22 2.04903 0.00000 -0.00001 0.00000 -0.00001 2.04903 R23 2.63546 -0.00001 0.00000 0.00000 -0.00001 2.63545 R24 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64701 -0.00001 -0.00001 0.00000 -0.00001 2.64700 R27 2.64738 0.00000 -0.00001 0.00000 -0.00001 2.64737 R28 2.63043 0.00000 0.00000 0.00000 -0.00001 2.63043 R29 2.04724 0.00000 0.00000 0.00000 0.00000 2.04723 R30 2.63001 -0.00001 0.00000 0.00000 0.00000 2.63001 R31 2.04727 0.00000 0.00000 0.00000 -0.00001 2.04726 R32 2.63505 -0.00001 0.00001 0.00000 0.00000 2.63505 R33 2.04902 0.00000 -0.00001 0.00000 -0.00001 2.04901 R34 2.63522 -0.00001 0.00000 0.00000 0.00000 2.63521 R35 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04781 R37 2.52987 -0.00001 0.00002 -0.00001 0.00002 2.52989 R38 2.63499 0.00000 0.00003 0.00000 0.00003 2.63502 R39 2.61117 0.00000 -0.00003 0.00000 -0.00003 2.61114 R40 2.55207 0.00001 -0.00002 0.00000 -0.00002 2.55205 R41 2.59571 -0.00001 0.00004 0.00000 0.00004 2.59575 R42 2.55121 0.00000 0.00000 0.00000 0.00001 2.55121 R43 2.59878 0.00000 0.00002 0.00000 0.00002 2.59880 R44 2.71003 0.00000 -0.00002 0.00001 -0.00002 2.71001 R45 2.65333 0.00001 -0.00007 0.00001 -0.00006 2.65327 R46 2.56886 -0.00003 0.00009 -0.00001 0.00008 2.56894 R47 2.65872 0.00000 -0.00004 0.00000 -0.00004 2.65869 R48 2.03582 0.00000 0.00000 0.00000 0.00000 2.03581 R49 2.63808 0.00000 0.00004 -0.00001 0.00003 2.63811 R50 2.67513 0.00000 0.00002 0.00000 0.00002 2.67515 R51 2.62571 0.00000 -0.00003 0.00000 -0.00003 2.62567 R52 2.53398 -0.00003 0.00009 -0.00001 0.00008 2.53406 R53 2.62646 0.00003 -0.00010 0.00001 -0.00009 2.62636 R54 2.05293 0.00000 0.00000 0.00000 0.00000 2.05294 R55 2.59853 -0.00001 0.00000 0.00000 0.00000 2.59853 R56 2.69343 0.00001 0.00000 0.00000 0.00000 2.69343 R57 2.68829 0.00000 -0.00001 0.00000 -0.00001 2.68828 R58 2.18657 -0.00003 0.00001 0.00000 0.00001 2.18658 R59 2.18651 -0.00002 0.00001 0.00000 0.00001 2.18652 R60 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R61 1.90167 -0.00001 0.00000 0.00000 0.00000 1.90167 R62 1.90395 -0.00001 0.00001 0.00000 0.00000 1.90395 R63 1.90888 -0.00001 0.00000 0.00000 -0.00001 1.90887 A1 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 A2 2.14375 0.00001 -0.00001 -0.00001 -0.00002 2.14374 A3 2.08528 0.00000 0.00001 0.00000 0.00001 2.08530 A4 2.11821 0.00000 0.00001 -0.00001 0.00000 2.11821 A5 2.11071 0.00000 0.00004 -0.00001 0.00002 2.11073 A6 2.05413 0.00000 -0.00006 0.00002 -0.00004 2.05409 A7 2.11527 0.00001 -0.00001 0.00000 -0.00001 2.11526 A8 2.07144 -0.00001 0.00009 -0.00002 0.00008 2.07152 A9 2.09638 0.00000 -0.00008 0.00001 -0.00007 2.09631 A10 2.10657 0.00001 -0.00002 0.00001 -0.00001 2.10656 A11 2.08855 0.00000 -0.00003 0.00001 -0.00003 2.08853 A12 2.08805 0.00000 0.00005 -0.00001 0.00004 2.08809 A13 2.11012 0.00000 0.00001 -0.00001 0.00000 2.11013 A14 2.08776 0.00000 -0.00001 0.00000 -0.00001 2.08775 A15 2.08529 0.00000 0.00000 0.00000 0.00000 2.08530 A16 2.06201 -0.00001 0.00001 0.00000 0.00001 2.06202 A17 2.11017 0.00000 -0.00001 -0.00001 -0.00002 2.11015 A18 2.11100 0.00001 0.00000 0.00001 0.00001 2.11101 A19 2.10043 0.00001 -0.00007 -0.00001 -0.00008 2.10036 A20 2.10108 0.00001 0.00000 0.00001 0.00001 2.10109 A21 2.08158 -0.00002 0.00007 0.00000 0.00007 2.08165 A22 2.10139 0.00000 0.00000 0.00000 0.00000 2.10140 A23 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A24 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A25 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A26 2.08543 0.00000 0.00003 -0.00001 0.00003 2.08546 A27 2.09909 0.00000 -0.00004 0.00001 -0.00003 2.09906 A28 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A29 2.08602 0.00000 0.00004 -0.00001 0.00003 2.08605 A30 2.09812 0.00000 -0.00004 0.00001 -0.00004 2.09808 A31 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A32 2.08379 0.00000 0.00001 0.00000 0.00001 2.08380 A33 2.09574 0.00000 -0.00001 0.00000 -0.00001 2.09574 A34 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A35 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A36 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A37 2.08260 0.00000 -0.00001 0.00000 -0.00001 2.08259 A38 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A39 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A40 2.10026 0.00000 0.00001 0.00000 0.00001 2.10027 A41 2.10348 0.00000 -0.00001 0.00000 -0.00001 2.10347 A42 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A43 2.09846 0.00000 0.00000 0.00000 0.00001 2.09847 A44 2.08557 0.00000 0.00004 -0.00001 0.00003 2.08560 A45 2.09915 0.00000 -0.00004 0.00000 -0.00004 2.09911 A46 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A47 2.08650 0.00000 0.00003 -0.00001 0.00002 2.08652 A48 2.09775 0.00001 -0.00003 0.00001 -0.00002 2.09773 A49 2.10366 0.00000 0.00001 0.00000 0.00000 2.10366 A50 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A51 2.09583 0.00000 -0.00001 0.00000 -0.00001 2.09582 A52 2.10324 0.00000 0.00000 0.00000 0.00001 2.10325 A53 2.08395 0.00000 0.00000 0.00000 -0.00001 2.08394 A54 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A55 2.08255 0.00000 -0.00001 0.00000 -0.00001 2.08253 A56 2.10027 0.00000 0.00001 0.00000 0.00001 2.10027 A57 2.10037 0.00000 0.00001 0.00000 0.00001 2.10038 A58 2.17192 0.00000 -0.00003 0.00000 -0.00002 2.17189 A59 2.15114 0.00000 0.00002 0.00000 0.00002 2.15116 A60 1.96012 0.00000 0.00001 0.00000 0.00001 1.96012 A61 1.98112 -0.00001 0.00005 0.00000 0.00005 1.98117 A62 1.83201 0.00000 -0.00001 -0.00001 -0.00002 1.83199 A63 2.47006 0.00001 -0.00004 0.00001 -0.00003 2.47003 A64 1.97920 -0.00001 0.00003 0.00000 0.00003 1.97923 A65 1.82647 0.00000 0.00000 -0.00001 -0.00001 1.82646 A66 2.47751 0.00000 -0.00003 0.00001 -0.00002 2.47749 A67 2.31012 -0.00001 0.00001 0.00001 0.00002 2.31014 A68 2.09815 0.00001 -0.00002 -0.00001 -0.00003 2.09812 A69 1.87492 0.00000 0.00001 0.00000 0.00000 1.87492 A70 2.18912 0.00000 0.00001 0.00000 0.00002 2.18914 A71 1.88626 0.00000 -0.00001 0.00000 -0.00001 1.88624 A72 2.20781 0.00000 0.00000 -0.00001 0.00000 2.20780 A73 2.33253 0.00001 -0.00009 0.00001 -0.00009 2.33245 A74 1.85351 0.00000 0.00004 0.00000 0.00004 1.85354 A75 2.09715 0.00000 0.00005 0.00000 0.00005 2.09719 A76 2.15238 0.00001 -0.00007 0.00001 -0.00007 2.15231 A77 2.16251 -0.00001 0.00003 0.00001 0.00004 2.16255 A78 1.96830 -0.00001 0.00004 -0.00002 0.00002 1.96833 A79 2.01838 0.00000 0.00003 0.00000 0.00003 2.01840 A80 2.25678 0.00000 0.00000 0.00000 0.00000 2.25678 A81 2.00802 0.00000 -0.00002 0.00000 -0.00002 2.00800 A82 2.08995 0.00000 -0.00003 0.00000 -0.00003 2.08992 A83 2.15132 0.00000 0.00006 0.00000 0.00005 2.15137 A84 2.04191 0.00000 -0.00003 0.00000 -0.00003 2.04189 A85 1.80545 0.00001 -0.00003 0.00000 -0.00003 1.80542 A86 1.79964 0.00001 -0.00006 0.00001 -0.00005 1.79960 A87 1.88002 0.00000 0.00001 0.00000 0.00001 1.88003 A88 2.20204 0.00001 -0.00003 0.00001 -0.00003 2.20201 A89 2.20113 0.00000 0.00002 0.00000 0.00002 2.20114 A90 1.85162 0.00000 -0.00002 0.00001 -0.00001 1.85161 A91 2.20706 0.00000 -0.00003 -0.00001 -0.00004 2.20702 A92 2.22450 0.00000 0.00004 -0.00001 0.00004 2.22454 A93 1.84562 0.00000 0.00000 0.00001 0.00001 1.84564 A94 2.23052 0.00000 0.00003 -0.00001 0.00001 2.23053 A95 2.20704 0.00000 -0.00002 0.00000 -0.00003 2.20701 A96 1.93007 0.00001 -0.00004 0.00000 -0.00004 1.93004 A97 2.13938 0.00001 -0.00003 -0.00001 -0.00004 2.13934 A98 2.21373 -0.00001 0.00007 0.00000 0.00007 2.21381 A99 3.13222 0.00000 -0.00004 0.00006 0.00002 3.13225 A100 3.12440 0.00000 0.00003 0.00003 0.00006 3.12446 A101 3.14334 0.00000 -0.00001 0.00000 -0.00002 3.14332 A102 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14153 D1 -0.00556 0.00000 0.00024 0.00011 0.00035 -0.00521 D2 -3.12885 0.00000 0.00086 0.00033 0.00118 -3.12767 D3 3.13458 0.00000 0.00014 0.00009 0.00023 3.13481 D4 0.01130 0.00000 0.00076 0.00030 0.00106 0.01236 D5 -0.00203 0.00000 -0.00018 -0.00007 -0.00026 -0.00229 D6 -3.12931 0.00000 -0.00009 -0.00006 -0.00015 -3.12946 D7 3.14096 0.00000 -0.00009 -0.00005 -0.00014 3.14082 D8 0.01368 0.00000 0.00000 -0.00004 -0.00003 0.01365 D9 -3.13293 0.00000 0.00476 0.00180 0.00657 -3.12637 D10 0.00519 0.00000 0.00482 0.00185 0.00667 0.01186 D11 0.00719 0.00000 0.00466 0.00178 0.00644 0.01363 D12 -3.13788 0.00001 0.00472 0.00182 0.00655 -3.13133 D13 0.00826 0.00000 -0.00012 -0.00006 -0.00018 0.00808 D14 -3.12931 0.00000 0.00003 0.00003 0.00006 -3.12925 D15 3.13212 0.00000 -0.00072 -0.00027 -0.00098 3.13114 D16 -0.00545 0.00000 -0.00056 -0.00018 -0.00074 -0.00619 D17 0.00699 0.00000 0.00000 -0.00001 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D36 2.35494 0.00000 0.00010 -0.00001 0.00008 2.35502 D37 2.37393 0.00000 0.00035 0.00005 0.00040 2.37433 D38 -0.77644 0.00000 0.00038 0.00003 0.00041 -0.77603 D39 -0.78217 0.00000 0.00050 0.00010 0.00059 -0.78158 D40 2.35064 0.00000 0.00053 0.00008 0.00060 2.35124 D41 3.13120 0.00000 0.00002 0.00000 0.00002 3.13122 D42 -0.00729 0.00000 0.00005 -0.00001 0.00004 -0.00724 D43 -0.00221 0.00000 -0.00003 0.00000 -0.00003 -0.00224 D44 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D45 3.13872 0.00000 -0.00004 0.00001 -0.00002 3.13870 D46 -0.00439 0.00000 -0.00002 0.00000 -0.00002 -0.00441 D47 -0.01106 0.00000 0.00002 0.00001 0.00003 -0.01103 D48 3.12900 0.00000 0.00004 0.00000 0.00003 3.12904 D49 0.01192 0.00000 0.00002 -0.00001 0.00001 0.01194 D50 3.14115 0.00000 -0.00001 0.00000 -0.00001 3.14114 D51 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13281 D52 -0.00357 0.00000 -0.00004 0.00001 -0.00003 -0.00360 D53 0.01479 0.00000 0.00000 -0.00001 -0.00001 0.01479 D54 3.13968 0.00000 -0.00003 0.00000 -0.00003 3.13965 D55 -3.12526 0.00000 -0.00001 0.00000 -0.00002 -3.12528 D56 -0.00038 0.00000 -0.00005 0.00001 -0.00004 -0.00042 D57 -0.00827 0.00000 0.00000 0.00001 0.00000 -0.00827 D58 3.13596 0.00000 0.00000 0.00001 0.00001 3.13597 D59 -3.13742 0.00000 0.00004 -0.00001 0.00003 -3.13739 D60 0.00681 0.00000 0.00004 0.00000 0.00003 0.00684 D61 -0.00508 0.00000 -0.00001 0.00001 -0.00001 -0.00509 D62 3.13388 0.00000 -0.00001 0.00000 -0.00001 3.13387 D63 -3.12985 0.00000 0.00002 0.00000 0.00002 -3.12983 D64 0.00910 0.00000 0.00002 -0.00001 0.00002 0.00912 D65 3.12962 0.00000 0.00001 -0.00001 0.00000 3.12962 D66 -0.00933 0.00000 0.00004 -0.00002 0.00003 -0.00930 D67 -0.00331 0.00000 -0.00002 0.00001 -0.00001 -0.00332 D68 3.14092 0.00000 0.00002 0.00000 0.00002 3.14094 D69 3.14023 0.00000 -0.00003 0.00002 -0.00001 3.14021 D70 -0.00087 0.00000 -0.00002 0.00001 0.00000 -0.00088 D71 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01005 D72 3.13204 0.00000 0.00001 -0.00001 0.00001 3.13205 D73 0.01246 0.00000 0.00003 -0.00001 0.00002 0.01247 D74 3.14057 0.00000 -0.00001 0.00000 -0.00001 3.14056 D75 -3.13180 0.00000 -0.00001 0.00000 -0.00001 -3.13181 D76 -0.00368 0.00000 -0.00005 0.00001 -0.00004 -0.00372 D77 0.01444 0.00000 0.00002 -0.00001 0.00001 0.01445 D78 3.14132 0.00000 -0.00003 0.00000 -0.00002 3.14130 D79 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D80 -0.00076 0.00000 -0.00004 0.00001 -0.00004 -0.00080 D81 -0.00813 0.00000 -0.00001 0.00000 -0.00001 -0.00814 D82 3.13447 0.00000 -0.00001 0.00001 0.00000 3.13447 D83 -3.13616 0.00000 0.00003 -0.00001 0.00002 -3.13614 D84 0.00645 0.00000 0.00003 0.00000 0.00003 0.00648 D85 -0.00531 0.00000 -0.00001 0.00001 0.00000 -0.00531 D86 3.13527 0.00000 -0.00001 0.00000 -0.00001 3.13526 D87 -3.13209 0.00000 0.00003 0.00000 0.00003 -3.13206 D88 0.00849 0.00000 0.00003 -0.00001 0.00002 0.00851 D89 3.13881 0.00000 0.00016 0.00005 0.00021 3.13902 D90 0.00036 0.00000 0.00010 0.00001 0.00011 0.00046 D91 -3.13818 0.00000 -0.00021 -0.00007 -0.00028 -3.13846 D92 0.00618 0.00000 0.00190 0.00077 0.00267 0.00886 D93 0.00032 0.00000 -0.00015 -0.00003 -0.00019 0.00013 D94 -3.13850 0.00001 0.00195 0.00081 0.00277 -3.13574 D95 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D96 0.00114 0.00000 -0.00008 -0.00004 -0.00012 0.00102 D97 0.00068 0.00000 -0.00006 -0.00002 -0.00008 0.00061 D98 3.14101 0.00000 -0.00014 -0.00006 -0.00020 3.14081 D99 -0.00093 0.00000 -0.00001 0.00002 0.00001 -0.00092 D100 -3.13985 0.00000 0.00008 0.00004 0.00013 -3.13972 D101 -0.00054 0.00000 0.00006 0.00006 0.00012 -0.00042 D102 -3.13920 0.00000 -0.00006 0.00004 -0.00002 -3.13921 D103 3.13851 0.00000 -0.00003 0.00004 0.00001 3.13852 D104 -0.00014 0.00000 -0.00014 0.00002 -0.00013 -0.00027 D105 -0.00051 0.00000 0.00003 -0.00003 0.00000 -0.00051 D106 -3.14011 0.00000 0.00016 0.00003 0.00019 -3.13992 D107 -0.00083 0.00000 0.00014 0.00004 0.00018 -0.00065 D108 3.13795 0.00000 -0.00200 -0.00082 -0.00282 3.13514 D109 3.13888 0.00000 0.00001 -0.00001 -0.00001 3.13887 D110 -0.00552 0.00000 -0.00213 -0.00087 -0.00300 -0.00852 D111 3.13158 0.00000 0.00001 -0.00003 -0.00002 3.13156 D112 -0.01069 0.00000 0.00003 -0.00007 -0.00004 -0.01073 D113 -0.00956 0.00000 0.00001 -0.00003 -0.00002 -0.00958 D114 3.13136 0.00000 0.00003 -0.00007 -0.00004 3.13132 D115 -3.14116 0.00000 0.00001 0.00001 0.00002 -3.14115 D116 -0.00102 0.00000 0.00003 0.00000 0.00003 -0.00099 D117 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D118 3.14017 0.00000 0.00003 0.00000 0.00003 3.14019 D119 3.14131 0.00000 0.00000 -0.00001 0.00000 3.14131 D120 0.00033 0.00000 -0.00012 -0.00003 -0.00015 0.00018 D121 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00007 D122 -3.14091 0.00000 -0.00012 -0.00003 -0.00015 -3.14106 D123 0.00201 0.00000 0.00001 0.00000 0.00001 0.00203 D124 -3.14060 0.00000 0.00003 0.00001 0.00004 -3.14056 D125 -3.14043 0.00000 0.00000 0.00000 -0.00001 -3.14044 D126 0.00014 0.00000 0.00002 0.00000 0.00002 0.00016 D127 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 D128 -3.14025 0.00000 -0.00003 0.00000 -0.00003 -3.14028 D129 3.14063 0.00000 -0.00003 -0.00001 -0.00004 3.14059 D130 0.00048 0.00000 -0.00005 0.00000 -0.00005 0.00042 D131 -3.14126 0.00000 -0.00005 -0.00001 -0.00006 -3.14132 D132 0.00073 0.00000 -0.00007 -0.00002 -0.00009 0.00065 D133 0.00146 0.00000 -0.00007 -0.00002 -0.00009 0.00137 D134 -3.13973 0.00000 -0.00009 -0.00003 -0.00012 -3.13985 D135 -0.00013 0.00000 -0.00002 0.00000 -0.00001 -0.00015 D136 3.14082 0.00000 0.00011 0.00003 0.00014 3.14096 D137 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D138 -0.00163 0.00000 0.00013 0.00003 0.00017 -0.00146 D139 3.14111 0.00000 0.00003 0.00004 0.00007 3.14118 D140 0.00013 0.00000 0.00001 0.00007 0.00009 0.00022 D141 -3.14070 0.00000 -0.00006 -0.00005 -0.00012 -3.14082 D142 -0.00200 0.00000 0.00005 -0.00003 0.00002 -0.00198 D143 0.00027 0.00000 -0.00005 -0.00009 -0.00013 0.00014 D144 3.13898 0.00000 0.00006 -0.00007 0.00000 3.13897 D145 3.14125 0.00000 0.00001 0.00001 0.00001 3.14126 D146 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D147 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00005 D148 -3.14120 0.00000 -0.00002 -0.00001 -0.00003 -3.14123 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.029151 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-4.053989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471481 -0.158228 -0.102538 2 6 0 2.107424 0.966582 0.446739 3 6 0 2.285379 -1.188171 -0.605946 4 6 0 3.490144 1.060358 0.498965 5 1 0 1.530454 1.786314 0.861801 6 6 0 3.665758 -1.096207 -0.564485 7 1 0 1.811957 -2.057818 -1.043450 8 6 0 4.298179 0.030042 -0.008288 9 1 0 3.951556 1.935220 0.938934 10 1 0 4.268057 -1.900152 -0.968716 11 7 0 5.704983 0.122167 0.040037 12 6 0 6.350162 1.381147 -0.130529 13 6 0 7.388303 1.767482 0.726664 14 6 0 5.961517 2.244446 -1.163372 15 6 0 8.024658 2.992879 0.549425 16 1 0 7.694060 1.104092 1.526697 17 6 0 6.592216 3.474653 -1.324031 18 1 0 5.167085 1.946914 -1.837388 19 6 0 7.628552 3.855437 -0.471987 20 1 0 8.826398 3.278279 1.221334 21 1 0 6.281607 4.131190 -2.129188 22 1 0 8.122600 4.810879 -0.603923 23 6 0 6.495666 -1.039462 0.277432 24 6 0 7.648868 -1.277503 -0.481195 25 6 0 6.136838 -1.952056 1.277942 26 6 0 8.427404 -2.405449 -0.237922 27 1 0 7.931382 -0.575863 -1.256781 28 6 0 6.912039 -3.085584 1.504057 29 1 0 5.251139 -1.769832 1.874607 30 6 0 8.062532 -3.318147 0.751133 31 1 0 9.316758 -2.576693 -0.834083 32 1 0 6.621582 -3.782552 2.282252 33 1 0 8.667372 -4.198630 0.933411 34 6 0 0.023457 -0.293592 -0.166054 35 6 0 -1.920105 -1.040814 -0.513799 36 6 0 -2.122202 0.194474 0.071412 37 6 0 -5.486020 -0.683398 -0.327368 38 6 0 -7.650364 -1.277412 -0.603099 39 6 0 -7.617091 -0.012232 0.011417 40 1 0 -8.542712 -1.822011 -0.863319 41 6 0 -4.057904 -0.562635 -0.277679 42 6 0 -8.618165 0.885209 0.454645 43 1 0 -8.258245 1.808274 0.900294 44 6 0 -9.986411 0.758194 0.403477 45 6 0 -10.812958 1.800151 0.915958 46 6 0 -10.644658 -0.378331 -0.143099 47 7 0 -11.475008 2.651693 1.334790 48 7 0 -11.162391 -1.310828 -0.591627 49 7 0 -0.616264 -1.357644 -0.666877 50 7 0 -3.426284 0.507645 0.226055 51 6 0 -6.333852 -1.692054 -0.812286 52 1 0 -6.024047 -2.620426 -1.266438 53 7 0 -0.856858 0.683066 0.298181 54 1 0 -0.606641 1.566654 0.709692 55 7 0 -3.180966 -1.535584 -0.742357 56 1 0 -3.431937 -2.418875 -1.156995 57 7 0 -6.274041 0.311151 0.160415 58 1 0 -5.895700 1.154699 0.567415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971762 0.0235452 0.0222662 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9771024108 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000009 -0.000031 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125838 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004155 0.000003922 0.000005669 2 6 0.000043351 0.000002212 0.000004550 3 6 0.000017221 0.000000473 -0.000006079 4 6 -0.000051733 0.000014668 -0.000005911 5 1 -0.000011655 0.000001738 0.000001044 6 6 -0.000002207 -0.000004026 0.000011973 7 1 -0.000009765 0.000005050 0.000006181 8 6 0.000054008 -0.000021938 -0.000013546 9 1 0.000002319 -0.000003997 0.000002988 10 1 -0.000002498 0.000000491 -0.000001168 11 7 -0.000052759 0.000009194 -0.000001084 12 6 0.000009380 -0.000003780 0.000014957 13 6 0.000011664 0.000006936 0.000003658 14 6 0.000001228 0.000018624 -0.000010849 15 6 -0.000010502 0.000004223 -0.000009271 16 1 -0.000005304 -0.000002793 -0.000000573 17 6 0.000008046 -0.000007487 0.000007895 18 1 0.000001615 -0.000006325 0.000002795 19 6 -0.000002703 -0.000011545 0.000004007 20 1 0.000003392 -0.000002321 0.000001510 21 1 -0.000002285 0.000000553 -0.000000905 22 1 0.000001484 0.000001034 -0.000000006 23 6 0.000014813 -0.000007099 -0.000009133 24 6 0.000005625 -0.000004121 -0.000002677 25 6 0.000003314 -0.000015438 0.000013184 26 6 -0.000008412 -0.000010294 0.000009744 27 1 -0.000005797 0.000000636 0.000001012 28 6 0.000006051 0.000006644 -0.000005162 29 1 -0.000001158 0.000005994 -0.000003040 30 6 -0.000004009 0.000011723 -0.000005832 31 1 0.000002736 0.000000790 0.000000149 32 1 -0.000003027 -0.000002331 0.000001283 33 1 0.000000469 -0.000002510 0.000001954 34 6 -0.000017585 -0.000021131 -0.000003999 35 6 -0.000045761 -0.000036372 -0.000009174 36 6 0.000026756 0.000031332 0.000011452 37 6 -0.000032627 0.000066408 0.000033929 38 6 0.000015120 -0.000005445 -0.000002513 39 6 -0.000026909 0.000009754 0.000000634 40 1 0.000003013 -0.000001471 -0.000001054 41 6 -0.000015153 0.000091482 0.000048387 42 6 0.000002775 0.000007915 0.000003024 43 1 -0.000001928 -0.000000898 -0.000001815 44 6 0.000016845 0.000000318 -0.000001838 45 6 -0.000033808 0.000033954 0.000016053 46 6 -0.000014358 -0.000019805 -0.000011358 47 7 0.000024589 -0.000026562 -0.000015397 48 7 0.000012475 0.000020918 0.000008788 49 7 0.000018340 0.000038804 0.000009295 50 7 -0.000009807 -0.000065283 -0.000033240 51 6 -0.000011099 -0.000018692 -0.000012349 52 1 -0.000007746 0.000001445 -0.000001961 53 7 0.000004654 -0.000014526 0.000002837 54 1 -0.000001992 0.000003012 -0.000011566 55 7 0.000034949 -0.000032804 -0.000029182 56 1 0.000006440 0.000006308 0.000008551 57 7 0.000061606 -0.000057297 -0.000024086 58 1 -0.000017534 -0.000000262 -0.000002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091482 RMS 0.000019437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060204 RMS 0.000008669 Search for a local minimum. Step number 12 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.89D-08 DEPred=-4.05D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00017 0.00660 0.01364 0.01424 0.01469 Eigenvalues --- 0.01642 0.01769 0.01812 0.01845 0.01862 Eigenvalues --- 0.01872 0.01883 0.01892 0.01902 0.01912 Eigenvalues --- 0.01921 0.01960 0.02007 0.02026 0.02031 Eigenvalues --- 0.02065 0.02092 0.02093 0.02095 0.02102 Eigenvalues --- 0.02107 0.02130 0.02132 0.02135 0.02139 Eigenvalues --- 0.02146 0.02147 0.02152 0.02157 0.02159 Eigenvalues --- 0.02165 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02184 0.02189 0.02191 0.02191 Eigenvalues --- 0.02192 0.02208 0.02239 0.02286 0.02370 Eigenvalues --- 0.02425 0.02425 0.04120 0.04910 0.04912 Eigenvalues --- 0.05157 0.07530 0.12571 0.15830 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.16025 0.16037 Eigenvalues --- 0.16046 0.17317 0.20763 0.21723 0.22000 Eigenvalues --- 0.22000 0.22001 0.22119 0.22401 0.22910 Eigenvalues --- 0.22992 0.23397 0.23481 0.23717 0.23880 Eigenvalues --- 0.23935 0.24321 0.24358 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25042 Eigenvalues --- 0.25064 0.25770 0.26339 0.27219 0.34392 Eigenvalues --- 0.35295 0.35450 0.35479 0.35483 0.35484 Eigenvalues --- 0.35538 0.35556 0.35595 0.35605 0.35609 Eigenvalues --- 0.35620 0.35648 0.35686 0.35720 0.35798 Eigenvalues --- 0.36158 0.36443 0.38170 0.39090 0.40043 Eigenvalues --- 0.40728 0.41287 0.41432 0.41587 0.41731 Eigenvalues --- 0.41801 0.41977 0.42000 0.42065 0.42236 Eigenvalues --- 0.42248 0.42270 0.43247 0.43553 0.44319 Eigenvalues --- 0.44832 0.44895 0.45175 0.45826 0.45835 Eigenvalues --- 0.46031 0.46151 0.46320 0.46322 0.46574 Eigenvalues --- 0.46662 0.46760 0.46769 0.46932 0.47107 Eigenvalues --- 0.47154 0.47913 0.48777 0.49575 0.50800 Eigenvalues --- 0.52071 0.53261 0.53507 0.55346 0.59507 Eigenvalues --- 0.99426 1.29968 1.49274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.31687505D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22423 -0.33230 -1.32450 -0.30381 0.73639 Iteration 1 RMS(Cart)= 0.00879366 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 0.00000 0.00000 0.00000 0.00000 2.65324 R2 2.65682 0.00000 -0.00004 0.00001 -0.00003 2.65678 R3 2.75092 0.00001 -0.00005 0.00000 -0.00005 2.75087 R4 2.62082 -0.00003 0.00002 -0.00001 0.00001 2.62084 R5 2.05027 0.00001 -0.00001 0.00001 -0.00001 2.05027 R6 2.61549 0.00000 0.00000 0.00000 0.00000 2.61550 R7 2.04565 0.00000 0.00000 0.00000 0.00000 2.04564 R8 2.65355 0.00003 -0.00004 0.00001 -0.00003 2.65353 R9 2.04567 0.00000 0.00000 0.00000 0.00000 2.04568 R10 2.65757 0.00000 0.00000 0.00000 -0.00001 2.65756 R11 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 R12 2.66573 -0.00003 0.00000 0.00001 0.00000 2.66573 R13 2.69270 0.00001 0.00000 0.00000 0.00000 2.69269 R14 2.69305 0.00001 0.00000 -0.00001 -0.00001 2.69305 R15 2.64681 0.00000 -0.00002 0.00001 -0.00001 2.64680 R16 2.64770 0.00001 -0.00003 0.00001 -0.00002 2.64768 R17 2.63070 -0.00001 -0.00001 0.00000 -0.00001 2.63069 R18 2.04722 0.00000 -0.00001 0.00000 -0.00001 2.04721 R19 2.63005 -0.00001 0.00000 0.00000 0.00000 2.63005 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63492 -0.00001 0.00000 0.00000 0.00000 2.63492 R22 2.04903 0.00000 -0.00001 0.00000 -0.00001 2.04902 R23 2.63545 -0.00001 -0.00002 0.00000 -0.00002 2.63543 R24 2.04911 0.00000 -0.00001 0.00000 0.00000 2.04910 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04785 R26 2.64700 0.00000 -0.00003 0.00001 -0.00002 2.64698 R27 2.64737 0.00000 -0.00002 0.00001 -0.00001 2.64736 R28 2.63043 0.00000 -0.00001 0.00000 -0.00001 2.63042 R29 2.04723 0.00000 -0.00001 0.00000 -0.00001 2.04723 R30 2.63001 -0.00001 -0.00001 0.00000 -0.00001 2.63001 R31 2.04726 0.00000 -0.00001 0.00000 -0.00001 2.04725 R32 2.63505 -0.00001 -0.00001 0.00000 0.00000 2.63505 R33 2.04901 0.00000 -0.00001 0.00000 -0.00001 2.04900 R34 2.63521 0.00000 -0.00001 0.00000 -0.00001 2.63521 R35 2.04904 0.00000 -0.00001 0.00000 -0.00001 2.04903 R36 2.04781 0.00000 -0.00001 0.00000 0.00000 2.04781 R37 2.52989 -0.00002 0.00001 0.00000 0.00001 2.52990 R38 2.63502 -0.00001 0.00004 -0.00002 0.00003 2.63505 R39 2.61114 0.00001 -0.00005 0.00001 -0.00003 2.61111 R40 2.55205 0.00001 -0.00002 0.00000 -0.00002 2.55204 R41 2.59575 -0.00001 0.00005 0.00000 0.00004 2.59579 R42 2.55121 0.00000 0.00001 0.00000 0.00001 2.55122 R43 2.59880 -0.00001 0.00002 0.00000 0.00003 2.59882 R44 2.71001 0.00001 -0.00003 0.00001 -0.00002 2.70999 R45 2.65327 0.00003 -0.00009 0.00002 -0.00007 2.65320 R46 2.56894 -0.00006 0.00009 -0.00002 0.00007 2.56901 R47 2.65869 0.00000 -0.00006 0.00002 -0.00005 2.65864 R48 2.03581 0.00000 -0.00001 0.00000 -0.00001 2.03581 R49 2.63811 -0.00001 0.00005 -0.00001 0.00003 2.63814 R50 2.67515 0.00000 0.00002 0.00000 0.00002 2.67517 R51 2.62567 0.00001 -0.00004 0.00000 -0.00004 2.62563 R52 2.53406 -0.00005 0.00009 -0.00002 0.00007 2.53413 R53 2.62636 0.00005 -0.00010 0.00001 -0.00009 2.62627 R54 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R55 2.59853 -0.00001 -0.00001 0.00000 -0.00001 2.59852 R56 2.69343 0.00001 0.00002 0.00000 0.00001 2.69344 R57 2.68828 0.00000 -0.00002 0.00000 -0.00001 2.68827 R58 2.18658 -0.00004 0.00001 0.00000 0.00000 2.18659 R59 2.18652 -0.00003 0.00001 0.00000 0.00000 2.18652 R60 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R61 1.90167 0.00000 -0.00001 0.00001 -0.00001 1.90166 R62 1.90395 -0.00001 0.00000 0.00000 0.00000 1.90395 R63 1.90887 -0.00001 -0.00002 0.00000 -0.00002 1.90885 A1 2.05415 0.00000 -0.00002 0.00001 0.00000 2.05415 A2 2.14374 0.00000 0.00000 -0.00002 -0.00002 2.14372 A3 2.08530 0.00000 0.00002 0.00001 0.00002 2.08532 A4 2.11821 0.00000 0.00002 -0.00001 0.00000 2.11821 A5 2.11073 -0.00001 0.00003 -0.00003 0.00000 2.11073 A6 2.05409 0.00001 -0.00007 0.00004 -0.00003 2.05407 A7 2.11526 0.00001 0.00000 0.00000 0.00000 2.11527 A8 2.07152 -0.00002 0.00011 -0.00003 0.00007 2.07159 A9 2.09631 0.00001 -0.00011 0.00003 -0.00008 2.09624 A10 2.10656 0.00001 -0.00001 0.00000 0.00000 2.10656 A11 2.08853 0.00000 -0.00006 0.00002 -0.00004 2.08849 A12 2.08809 -0.00001 0.00006 -0.00003 0.00004 2.08813 A13 2.11013 0.00000 0.00001 -0.00001 0.00000 2.11013 A14 2.08775 0.00000 -0.00004 0.00001 -0.00002 2.08773 A15 2.08530 0.00000 0.00002 0.00000 0.00002 2.08532 A16 2.06202 -0.00001 -0.00001 0.00001 0.00000 2.06202 A17 2.11015 0.00000 -0.00002 -0.00002 -0.00004 2.11011 A18 2.11101 0.00001 0.00003 0.00001 0.00004 2.11105 A19 2.10036 0.00001 -0.00006 -0.00002 -0.00008 2.10028 A20 2.10109 0.00001 0.00004 0.00001 0.00004 2.10113 A21 2.08165 -0.00002 0.00003 0.00001 0.00004 2.08169 A22 2.10140 0.00000 -0.00001 0.00000 0.00000 2.10139 A23 2.10255 0.00000 0.00001 0.00000 0.00001 2.10256 A24 2.07921 0.00000 0.00000 -0.00001 0.00000 2.07920 A25 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A26 2.08546 -0.00001 0.00004 -0.00001 0.00003 2.08549 A27 2.09906 0.00001 -0.00004 0.00001 -0.00003 2.09903 A28 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A29 2.08605 -0.00001 0.00005 -0.00001 0.00003 2.08609 A30 2.09808 0.00001 -0.00005 0.00001 -0.00004 2.09805 A31 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A32 2.08380 0.00000 0.00001 0.00000 0.00001 2.08380 A33 2.09574 0.00000 -0.00001 0.00000 -0.00001 2.09573 A34 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A35 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A36 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A37 2.08259 0.00000 0.00000 0.00000 -0.00001 2.08258 A38 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A39 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A40 2.10027 0.00000 0.00001 0.00000 0.00001 2.10028 A41 2.10347 0.00000 -0.00001 0.00001 -0.00001 2.10347 A42 2.07940 0.00000 0.00000 -0.00001 0.00000 2.07940 A43 2.09847 0.00000 0.00000 0.00000 0.00001 2.09847 A44 2.08560 0.00000 0.00004 -0.00001 0.00003 2.08563 A45 2.09911 0.00001 -0.00004 0.00001 -0.00003 2.09908 A46 2.09893 0.00000 0.00000 0.00000 -0.00001 2.09893 A47 2.08652 -0.00001 0.00002 -0.00002 0.00000 2.08652 A48 2.09773 0.00001 -0.00002 0.00002 0.00000 2.09773 A49 2.10366 0.00000 0.00000 0.00000 0.00000 2.10366 A50 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A51 2.09582 0.00000 -0.00001 0.00000 0.00000 2.09582 A52 2.10325 0.00000 0.00000 0.00001 0.00001 2.10326 A53 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A54 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A55 2.08253 0.00000 -0.00001 0.00000 -0.00001 2.08252 A56 2.10027 0.00000 0.00001 0.00001 0.00001 2.10029 A57 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A58 2.17189 0.00001 -0.00004 0.00002 -0.00002 2.17187 A59 2.15116 -0.00001 0.00002 -0.00002 0.00001 2.15117 A60 1.96012 0.00000 0.00001 0.00000 0.00002 1.96014 A61 1.98117 -0.00002 0.00005 -0.00002 0.00004 1.98121 A62 1.83199 0.00000 -0.00002 0.00001 -0.00001 1.83198 A63 2.47003 0.00002 -0.00004 0.00001 -0.00003 2.47000 A64 1.97923 -0.00001 0.00004 -0.00002 0.00002 1.97926 A65 1.82646 0.00001 -0.00001 0.00001 0.00000 1.82646 A66 2.47749 0.00001 -0.00004 0.00001 -0.00002 2.47747 A67 2.31014 -0.00001 0.00000 0.00002 0.00002 2.31016 A68 2.09812 0.00001 -0.00001 -0.00002 -0.00003 2.09810 A69 1.87492 0.00000 0.00001 0.00000 0.00000 1.87493 A70 2.18914 0.00000 0.00004 0.00000 0.00003 2.18917 A71 1.88624 0.00000 -0.00002 0.00001 -0.00001 1.88623 A72 2.20780 0.00000 -0.00002 -0.00001 -0.00002 2.20778 A73 2.33245 0.00002 -0.00012 0.00002 -0.00010 2.33235 A74 1.85354 -0.00001 0.00005 -0.00002 0.00003 1.85357 A75 2.09719 -0.00001 0.00007 -0.00001 0.00006 2.09726 A76 2.15231 0.00002 -0.00007 0.00000 -0.00007 2.15224 A77 2.16255 -0.00001 0.00004 0.00001 0.00004 2.16260 A78 1.96833 -0.00001 0.00003 -0.00001 0.00002 1.96835 A79 2.01840 0.00000 0.00005 -0.00001 0.00004 2.01845 A80 2.25678 0.00000 -0.00001 0.00001 -0.00001 2.25677 A81 2.00800 0.00000 -0.00004 0.00000 -0.00004 2.00796 A82 2.08992 0.00001 -0.00005 0.00002 -0.00003 2.08989 A83 2.15137 0.00000 0.00009 -0.00002 0.00007 2.15145 A84 2.04189 0.00000 -0.00005 0.00000 -0.00004 2.04184 A85 1.80542 0.00001 -0.00004 0.00001 -0.00003 1.80539 A86 1.79960 0.00003 -0.00006 0.00002 -0.00004 1.79956 A87 1.88003 0.00000 0.00001 -0.00001 0.00000 1.88003 A88 2.20201 0.00001 -0.00002 0.00001 -0.00001 2.20200 A89 2.20114 -0.00001 0.00001 0.00000 0.00001 2.20115 A90 1.85161 0.00000 -0.00003 0.00000 -0.00003 1.85158 A91 2.20702 0.00000 -0.00005 -0.00001 -0.00006 2.20696 A92 2.22454 0.00000 0.00006 0.00000 0.00005 2.22459 A93 1.84564 -0.00001 0.00001 0.00000 0.00000 1.84564 A94 2.23053 0.00000 0.00003 -0.00001 0.00002 2.23055 A95 2.20701 0.00001 -0.00003 0.00001 -0.00002 2.20700 A96 1.93004 0.00001 -0.00005 0.00002 -0.00003 1.93001 A97 2.13934 0.00001 -0.00001 -0.00002 -0.00003 2.13931 A98 2.21381 -0.00002 0.00006 0.00000 0.00006 2.21387 A99 3.13225 0.00000 0.00004 -0.00010 -0.00006 3.13219 A100 3.12446 0.00000 0.00009 -0.00003 0.00007 3.12452 A101 3.14332 0.00000 -0.00002 -0.00002 -0.00003 3.14329 A102 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D1 -0.00521 0.00000 0.00047 0.00017 0.00064 -0.00458 D2 -3.12767 0.00000 0.00157 0.00050 0.00207 -3.12560 D3 3.13481 0.00000 0.00031 0.00012 0.00043 3.13525 D4 0.01236 0.00000 0.00142 0.00045 0.00187 0.01423 D5 -0.00229 0.00000 -0.00035 -0.00013 -0.00048 -0.00276 D6 -3.12946 0.00000 -0.00020 -0.00010 -0.00030 -3.12976 D7 3.14082 0.00000 -0.00020 -0.00009 -0.00028 3.14054 D8 0.01365 0.00000 -0.00005 -0.00006 -0.00011 0.01354 D9 -3.12637 0.00000 0.00867 0.00275 0.01142 -3.11495 D10 0.01186 0.00000 0.00880 0.00279 0.01160 0.02346 D11 0.01363 0.00000 0.00851 0.00270 0.01121 0.02484 D12 -3.13133 0.00000 0.00864 0.00275 0.01139 -3.11994 D13 0.00808 0.00000 -0.00023 -0.00007 -0.00030 0.00778 D14 -3.12925 0.00000 0.00010 0.00006 0.00016 -3.12909 D15 3.13114 0.00000 -0.00130 -0.00039 -0.00169 3.12945 D16 -0.00619 0.00000 -0.00097 -0.00027 -0.00123 -0.00743 D17 0.00698 0.00000 -0.00001 -0.00001 -0.00002 0.00697 D18 -3.13074 0.00000 0.00014 0.00005 0.00019 -3.13055 D19 3.13395 0.00000 -0.00016 -0.00004 -0.00019 3.13376 D20 -0.00377 0.00000 -0.00001 0.00002 0.00001 -0.00376 D21 -0.00332 0.00000 -0.00013 -0.00007 -0.00020 -0.00352 D22 3.13924 0.00000 -0.00004 -0.00003 -0.00006 3.13917 D23 3.13401 0.00000 -0.00047 -0.00019 -0.00066 3.13335 D24 -0.00662 0.00000 -0.00037 -0.00015 -0.00052 -0.00714 D25 -0.00412 0.00000 0.00025 0.00011 0.00036 -0.00376 D26 3.13651 0.00000 0.00016 0.00006 0.00022 3.13673 D27 3.13361 0.00000 0.00011 0.00005 0.00016 3.13376 D28 -0.00895 0.00000 0.00001 0.00001 0.00001 -0.00893 D29 -0.61709 0.00001 -0.00051 -0.00010 -0.00061 -0.61770 D30 2.51003 0.00001 -0.00020 -0.00005 -0.00025 2.50978 D31 2.52549 0.00001 -0.00041 -0.00005 -0.00046 2.52503 D32 -0.63058 0.00001 -0.00010 0.00000 -0.00010 -0.63068 D33 2.34895 0.00000 0.00023 0.00005 0.00028 2.34923 D34 -0.80088 0.00000 0.00028 0.00006 0.00034 -0.80055 D35 -0.77833 0.00000 -0.00007 0.00000 -0.00008 -0.77840 D36 2.35502 0.00000 -0.00003 0.00001 -0.00002 2.35500 D37 2.37433 0.00000 0.00025 0.00012 0.00037 2.37470 D38 -0.77603 0.00000 0.00024 0.00014 0.00038 -0.77566 D39 -0.78158 0.00000 0.00055 0.00017 0.00072 -0.78086 D40 2.35124 0.00000 0.00054 0.00019 0.00073 2.35197 D41 3.13122 0.00000 0.00000 0.00000 0.00001 3.13123 D42 -0.00724 0.00000 0.00004 0.00000 0.00003 -0.00721 D43 -0.00224 0.00000 -0.00004 -0.00001 -0.00005 -0.00229 D44 -3.14070 0.00000 -0.00001 -0.00002 -0.00002 -3.14072 D45 3.13870 0.00000 -0.00002 0.00000 -0.00001 3.13869 D46 -0.00441 0.00000 -0.00001 -0.00001 -0.00002 -0.00443 D47 -0.01103 0.00000 0.00003 0.00002 0.00005 -0.01099 D48 3.12904 0.00000 0.00004 0.00000 0.00004 3.12908 D49 0.01194 0.00000 0.00003 0.00000 0.00002 0.01196 D50 3.14114 0.00000 -0.00001 0.00001 0.00000 3.14114 D51 -3.13281 0.00000 -0.00001 0.00000 0.00000 -3.13281 D52 -0.00360 0.00000 -0.00005 0.00002 -0.00003 -0.00363 D53 0.01479 0.00000 0.00000 -0.00001 -0.00001 0.01477 D54 3.13965 0.00000 -0.00004 0.00000 -0.00004 3.13960 D55 -3.12528 0.00000 -0.00001 0.00000 -0.00001 -3.12529 D56 -0.00042 0.00000 -0.00005 0.00001 -0.00004 -0.00046 D57 -0.00827 0.00000 0.00000 0.00001 0.00001 -0.00826 D58 3.13597 0.00000 0.00000 0.00001 0.00001 3.13598 D59 -3.13739 0.00000 0.00004 0.00000 0.00004 -3.13735 D60 0.00684 0.00000 0.00004 0.00000 0.00004 0.00688 D61 -0.00509 0.00000 -0.00001 0.00000 -0.00002 -0.00510 D62 3.13387 0.00000 -0.00001 0.00000 -0.00002 3.13385 D63 -3.12983 0.00000 0.00003 -0.00001 0.00002 -3.12982 D64 0.00912 0.00000 0.00002 -0.00001 0.00001 0.00913 D65 3.12962 0.00000 -0.00002 0.00001 -0.00002 3.12960 D66 -0.00930 0.00000 0.00002 0.00000 0.00002 -0.00928 D67 -0.00332 0.00000 -0.00001 -0.00001 -0.00002 -0.00334 D68 3.14094 0.00000 0.00004 -0.00002 0.00002 3.14096 D69 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D70 -0.00088 0.00000 0.00002 -0.00001 0.00002 -0.00086 D71 -0.01005 0.00000 -0.00001 0.00002 0.00000 -0.01005 D72 3.13205 0.00000 0.00001 0.00001 0.00002 3.13207 D73 0.01247 0.00000 0.00003 0.00000 0.00003 0.01250 D74 3.14056 0.00000 -0.00001 0.00001 0.00000 3.14056 D75 -3.13181 0.00000 -0.00002 0.00001 -0.00001 -3.13182 D76 -0.00372 0.00000 -0.00006 0.00002 -0.00004 -0.00376 D77 0.01445 0.00000 0.00002 -0.00001 0.00002 0.01446 D78 3.14130 0.00000 -0.00003 0.00000 -0.00003 3.14127 D79 -3.12765 0.00000 0.00000 0.00000 -0.00001 -3.12766 D80 -0.00080 0.00000 -0.00005 0.00000 -0.00005 -0.00085 D81 -0.00814 0.00000 -0.00002 0.00001 -0.00001 -0.00815 D82 3.13447 0.00000 -0.00001 0.00001 0.00000 3.13447 D83 -3.13614 0.00000 0.00002 0.00000 0.00002 -3.13612 D84 0.00648 0.00000 0.00003 0.00000 0.00003 0.00650 D85 -0.00531 0.00000 0.00000 -0.00001 -0.00001 -0.00532 D86 3.13526 0.00000 -0.00002 -0.00001 -0.00002 3.13524 D87 -3.13206 0.00000 0.00004 -0.00001 0.00003 -3.13203 D88 0.00851 0.00000 0.00003 -0.00001 0.00002 0.00853 D89 3.13902 0.00000 0.00028 0.00011 0.00039 3.13941 D90 0.00046 0.00000 0.00016 0.00006 0.00022 0.00069 D91 -3.13846 0.00000 -0.00039 -0.00015 -0.00054 -3.13900 D92 0.00886 0.00000 0.00357 0.00118 0.00475 0.01360 D93 0.00013 0.00000 -0.00027 -0.00010 -0.00037 -0.00024 D94 -3.13574 0.00001 0.00369 0.00122 0.00491 -3.13083 D95 -3.13919 0.00000 -0.00001 -0.00001 -0.00002 -3.13921 D96 0.00102 0.00000 -0.00017 -0.00006 -0.00023 0.00078 D97 0.00061 0.00000 -0.00010 -0.00002 -0.00012 0.00049 D98 3.14081 0.00000 -0.00025 -0.00007 -0.00032 3.14049 D99 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D100 -3.13972 0.00000 0.00014 0.00002 0.00015 -3.13957 D101 -0.00042 0.00000 0.00013 -0.00001 0.00011 -0.00031 D102 -3.13921 0.00000 0.00001 0.00008 0.00009 -3.13913 D103 3.13852 0.00000 0.00000 -0.00003 -0.00002 3.13850 D104 -0.00027 0.00000 -0.00012 0.00007 -0.00005 -0.00032 D105 -0.00051 0.00000 0.00002 0.00004 0.00007 -0.00045 D106 -3.13992 0.00000 0.00027 0.00013 0.00039 -3.13953 D107 -0.00065 0.00000 0.00025 0.00009 0.00034 -0.00031 D108 3.13514 0.00000 -0.00376 -0.00125 -0.00501 3.13013 D109 3.13887 0.00000 0.00002 0.00002 0.00003 3.13891 D110 -0.00852 0.00000 -0.00399 -0.00133 -0.00532 -0.01384 D111 3.13156 0.00000 -0.00012 -0.00010 -0.00023 3.13133 D112 -0.01073 0.00000 -0.00012 -0.00006 -0.00018 -0.01091 D113 -0.00958 0.00000 -0.00011 -0.00008 -0.00019 -0.00976 D114 3.13132 0.00000 -0.00011 -0.00004 -0.00014 3.13117 D115 -3.14115 0.00000 0.00003 0.00001 0.00004 -3.14111 D116 -0.00099 0.00000 0.00004 0.00000 0.00004 -0.00094 D117 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00004 D118 3.14019 0.00000 0.00003 -0.00002 0.00001 3.14020 D119 3.14131 0.00000 -0.00002 0.00000 -0.00002 3.14129 D120 0.00018 0.00000 -0.00020 -0.00004 -0.00024 -0.00006 D121 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D122 -3.14106 0.00000 -0.00018 -0.00003 -0.00021 -3.14127 D123 0.00203 0.00000 0.00003 -0.00001 0.00002 0.00205 D124 -3.14056 0.00000 0.00006 0.00001 0.00006 -3.14049 D125 -3.14044 0.00000 0.00000 -0.00002 -0.00002 -3.14046 D126 0.00016 0.00000 0.00002 0.00000 0.00002 0.00019 D127 -0.00012 0.00000 -0.00003 0.00001 -0.00002 -0.00014 D128 -3.14028 0.00000 -0.00003 0.00001 -0.00002 -3.14031 D129 3.14059 0.00000 -0.00006 0.00000 -0.00006 3.14053 D130 0.00042 0.00000 -0.00007 0.00000 -0.00006 0.00036 D131 -3.14132 0.00000 -0.00010 0.00000 -0.00010 -3.14142 D132 0.00065 0.00000 -0.00014 -0.00001 -0.00015 0.00050 D133 0.00137 0.00000 -0.00013 -0.00002 -0.00015 0.00122 D134 -3.13985 0.00000 -0.00016 -0.00003 -0.00020 -3.14004 D135 -0.00015 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D136 3.14096 0.00000 0.00018 0.00003 0.00021 3.14117 D137 3.14062 0.00000 0.00001 0.00001 0.00002 3.14063 D138 -0.00146 0.00000 0.00020 0.00005 0.00025 -0.00122 D139 3.14118 0.00000 0.00006 -0.00001 0.00005 3.14123 D140 0.00022 0.00000 0.00006 -0.00005 0.00001 0.00023 D141 -3.14082 0.00000 -0.00012 0.00000 -0.00012 -3.14095 D142 -0.00198 0.00000 0.00000 -0.00009 -0.00010 -0.00208 D143 0.00014 0.00000 -0.00012 0.00004 -0.00008 0.00006 D144 3.13897 0.00000 -0.00001 -0.00005 -0.00006 3.13892 D145 3.14126 0.00000 0.00002 0.00000 0.00002 3.14128 D146 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D147 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D148 -3.14123 0.00000 -0.00005 -0.00001 -0.00006 -3.14129 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.052038 0.001800 NO RMS Displacement 0.008794 0.001200 NO Predicted change in Energy=-6.167235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471491 -0.159996 -0.098792 2 6 0 2.107350 0.963520 0.453218 3 6 0 2.285455 -1.188054 -0.605881 4 6 0 3.490076 1.058157 0.503870 5 1 0 1.530362 1.780891 0.872878 6 6 0 3.665824 -1.095285 -0.565832 7 1 0 1.812157 -2.056816 -1.045276 8 6 0 4.298171 0.029917 -0.007445 9 1 0 3.951403 1.931899 0.946151 10 1 0 4.268147 -1.897695 -0.973067 11 7 0 5.704968 0.123008 0.039221 12 6 0 6.348862 1.382910 -0.129367 13 6 0 7.388045 1.768036 0.727100 14 6 0 5.957848 2.248382 -1.159477 15 6 0 8.023129 2.994361 0.551788 16 1 0 7.695641 1.102994 1.525049 17 6 0 6.587296 3.479484 -1.318188 18 1 0 5.162567 1.951870 -1.832938 19 6 0 7.624695 3.859051 -0.466910 20 1 0 8.825699 3.278806 1.223105 21 1 0 6.274878 4.137693 -2.121274 22 1 0 8.117770 4.815200 -0.597350 23 6 0 6.496916 -1.038588 0.272503 24 6 0 7.649516 -1.273483 -0.488000 25 6 0 6.139937 -1.954311 1.270806 26 6 0 8.429303 -2.401410 -0.248719 27 1 0 7.930636 -0.569423 -1.261892 28 6 0 6.916364 -3.087791 1.492899 29 1 0 5.254702 -1.774557 1.868899 30 6 0 8.066273 -3.317220 0.738131 31 1 0 9.318174 -2.570193 -0.846295 32 1 0 6.627344 -3.787188 2.269444 33 1 0 8.672078 -4.197674 0.917305 34 6 0 0.023503 -0.295962 -0.161237 35 6 0 -1.919973 -1.045969 -0.503284 36 6 0 -2.122206 0.194270 0.071268 37 6 0 -5.485919 -0.686722 -0.321226 38 6 0 -7.650241 -1.282691 -0.592780 39 6 0 -7.617009 -0.012414 0.011073 40 1 0 -8.542551 -1.829330 -0.848807 41 6 0 -4.057819 -0.565712 -0.272020 42 6 0 -8.618219 0.888812 0.446282 43 1 0 -8.258468 1.815535 0.884411 44 6 0 -9.986448 0.761539 0.395414 45 6 0 -10.813120 1.807851 0.898753 46 6 0 -10.644622 -0.379354 -0.142057 47 7 0 -11.475223 2.662990 1.310115 48 7 0 -11.162366 -1.315408 -0.583105 49 7 0 -0.616117 -1.364213 -0.653192 50 7 0 -3.426321 0.508865 0.222738 51 6 0 -6.333691 -1.699278 -0.797944 52 1 0 -6.023832 -2.631490 -1.244128 53 7 0 -0.856901 0.684587 0.294598 54 1 0 -0.606730 1.573244 0.695064 55 7 0 -3.180805 -1.542654 -0.727954 56 1 0 -3.431701 -2.429479 -1.135022 57 7 0 -6.273998 0.312047 0.157867 58 1 0 -5.895660 1.158844 0.558045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972108 0.0235496 0.0222624 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9929576373 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000017 -0.000054 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125844 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003215 0.000010569 0.000010133 2 6 0.000055798 0.000009863 0.000009875 3 6 0.000032014 -0.000010612 -0.000013453 4 6 -0.000069479 0.000020270 -0.000006154 5 1 -0.000022206 0.000001578 -0.000000374 6 6 -0.000001362 -0.000005400 0.000012864 7 1 -0.000017566 0.000007045 0.000008517 8 6 0.000058773 -0.000029268 -0.000016167 9 1 0.000007086 -0.000005630 0.000004377 10 1 -0.000000974 0.000000884 -0.000001776 11 7 -0.000049635 0.000009802 -0.000004276 12 6 0.000005153 -0.000013616 0.000020191 13 6 0.000019184 0.000008215 0.000007243 14 6 -0.000001828 0.000027633 -0.000018348 15 6 -0.000011160 0.000006988 -0.000007899 16 1 -0.000007581 -0.000005452 -0.000000014 17 6 0.000008346 -0.000008701 0.000006028 18 1 0.000001063 -0.000009904 0.000003693 19 6 -0.000000082 -0.000008498 0.000005379 20 1 0.000005413 -0.000002763 0.000002729 21 1 -0.000003776 0.000002064 -0.000001431 22 1 0.000002099 0.000002176 0.000000195 23 6 0.000005626 0.000003197 -0.000010648 24 6 0.000014865 -0.000004430 -0.000005633 25 6 0.000001163 -0.000023830 0.000019752 26 6 -0.000008271 -0.000012263 0.000007591 27 1 -0.000008595 0.000002796 0.000000156 28 6 0.000007524 0.000007358 -0.000003749 29 1 -0.000002141 0.000008821 -0.000004037 30 6 -0.000001306 0.000008713 -0.000006780 31 1 0.000004774 0.000001461 -0.000000916 32 1 -0.000004539 -0.000004058 0.000001676 33 1 0.000001077 -0.000003547 0.000002154 34 6 -0.000032710 -0.000025009 -0.000004858 35 6 -0.000061983 -0.000054525 -0.000014099 36 6 0.000030566 0.000051135 0.000018529 37 6 -0.000041890 0.000098040 0.000044498 38 6 0.000030040 -0.000017085 -0.000010952 39 6 -0.000049650 0.000021202 0.000006911 40 1 0.000000854 -0.000002393 -0.000000697 41 6 -0.000016468 0.000138633 0.000063379 42 6 0.000008185 0.000005903 0.000001555 43 1 0.000001133 -0.000000074 -0.000001507 44 6 0.000012292 0.000008496 0.000003056 45 6 -0.000033637 0.000041436 0.000018073 46 6 -0.000015682 -0.000029943 -0.000015320 47 7 0.000026570 -0.000033151 -0.000017058 48 7 0.000015409 0.000024004 0.000009678 49 7 0.000026223 0.000049710 0.000008558 50 7 -0.000016516 -0.000098435 -0.000040854 51 6 -0.000027194 -0.000033737 -0.000017148 52 1 -0.000009842 0.000000449 -0.000003271 53 7 0.000009682 -0.000033521 -0.000005123 54 1 -0.000000827 0.000009875 -0.000008431 55 7 0.000056841 -0.000037268 -0.000034342 56 1 0.000008721 0.000001330 0.000011530 57 7 0.000081174 -0.000082961 -0.000032630 58 1 -0.000017530 0.000006425 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138633 RMS 0.000026781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080964 RMS 0.000012070 Search for a local minimum. Step number 13 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.17D-08 DEPred=-6.17D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00008 0.00564 0.01364 0.01424 0.01463 Eigenvalues --- 0.01641 0.01767 0.01812 0.01844 0.01862 Eigenvalues --- 0.01873 0.01883 0.01892 0.01901 0.01912 Eigenvalues --- 0.01921 0.01972 0.02007 0.02025 0.02033 Eigenvalues --- 0.02065 0.02092 0.02094 0.02095 0.02102 Eigenvalues --- 0.02107 0.02131 0.02133 0.02135 0.02139 Eigenvalues --- 0.02146 0.02147 0.02152 0.02156 0.02159 Eigenvalues --- 0.02164 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02184 0.02189 0.02191 0.02191 Eigenvalues --- 0.02192 0.02208 0.02236 0.02293 0.02379 Eigenvalues --- 0.02425 0.02425 0.04118 0.04910 0.04912 Eigenvalues --- 0.05173 0.07565 0.12641 0.15867 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16015 0.16024 0.16037 Eigenvalues --- 0.16059 0.17425 0.20881 0.21721 0.22000 Eigenvalues --- 0.22001 0.22002 0.22118 0.22408 0.22895 Eigenvalues --- 0.22989 0.23397 0.23482 0.23680 0.23890 Eigenvalues --- 0.23934 0.24326 0.24361 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25002 0.25003 0.25034 Eigenvalues --- 0.25098 0.25609 0.27012 0.27256 0.34043 Eigenvalues --- 0.35279 0.35450 0.35479 0.35483 0.35484 Eigenvalues --- 0.35538 0.35556 0.35594 0.35605 0.35609 Eigenvalues --- 0.35614 0.35650 0.35688 0.35726 0.35770 Eigenvalues --- 0.36149 0.36438 0.38211 0.39071 0.40091 Eigenvalues --- 0.40731 0.41296 0.41433 0.41607 0.41731 Eigenvalues --- 0.41806 0.41977 0.41995 0.42065 0.42236 Eigenvalues --- 0.42249 0.42264 0.43240 0.43603 0.44237 Eigenvalues --- 0.44829 0.44940 0.45196 0.45827 0.45835 Eigenvalues --- 0.46029 0.46151 0.46292 0.46320 0.46570 Eigenvalues --- 0.46663 0.46759 0.46770 0.46925 0.47107 Eigenvalues --- 0.47148 0.47755 0.48535 0.49579 0.50784 Eigenvalues --- 0.51786 0.53162 0.53466 0.55174 0.58945 Eigenvalues --- 1.11881 1.29968 1.51913 Eigenvalue 1 is 7.97D-05 Eigenvector: D10 D9 D12 D11 D110 1 -0.45880 -0.45114 -0.45104 -0.44338 0.20989 D108 D94 D92 D2 D4 1 0.19682 -0.19359 -0.18676 -0.08102 -0.07339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.12031724D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95528 0.71304 -2.51589 -0.11785 0.96543 Iteration 1 RMS(Cart)= 0.01674889 RMS(Int)= 0.00007352 Iteration 2 RMS(Cart)= 0.00012774 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65324 0.00000 -0.00001 0.00000 0.00000 2.65324 R2 2.65678 0.00001 -0.00007 0.00002 -0.00005 2.65673 R3 2.75087 0.00002 -0.00008 0.00001 -0.00008 2.75079 R4 2.62084 -0.00003 0.00000 -0.00001 -0.00001 2.62083 R5 2.05027 0.00001 -0.00001 0.00001 0.00000 2.05027 R6 2.61550 0.00000 0.00000 0.00000 0.00001 2.61550 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04565 R8 2.65353 0.00004 -0.00002 0.00002 0.00000 2.65352 R9 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R10 2.65756 0.00000 0.00000 0.00001 0.00000 2.65756 R11 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 R12 2.66573 -0.00002 -0.00004 0.00001 -0.00003 2.66570 R13 2.69269 0.00001 0.00001 0.00000 0.00001 2.69270 R14 2.69305 0.00001 0.00002 -0.00001 0.00001 2.69306 R15 2.64680 0.00001 -0.00003 0.00001 -0.00001 2.64679 R16 2.64768 0.00002 -0.00004 0.00001 -0.00003 2.64766 R17 2.63069 0.00000 -0.00003 0.00000 -0.00002 2.63066 R18 2.04721 0.00000 -0.00001 0.00000 -0.00001 2.04720 R19 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 R20 2.04749 0.00000 -0.00001 0.00000 0.00000 2.04749 R21 2.63492 -0.00001 -0.00001 0.00001 -0.00001 2.63491 R22 2.04902 0.00000 -0.00001 0.00000 -0.00001 2.04901 R23 2.63543 0.00000 -0.00003 0.00001 -0.00003 2.63541 R24 2.04910 0.00000 -0.00001 0.00000 0.00000 2.04910 R25 2.04785 0.00000 -0.00001 0.00000 0.00000 2.04785 R26 2.64698 0.00001 -0.00005 0.00001 -0.00003 2.64695 R27 2.64736 0.00001 -0.00002 0.00002 -0.00001 2.64736 R28 2.63042 0.00000 -0.00002 0.00000 -0.00002 2.63040 R29 2.04723 0.00000 -0.00001 0.00000 -0.00001 2.04721 R30 2.63001 0.00000 -0.00002 0.00000 -0.00001 2.62999 R31 2.04725 0.00000 -0.00001 0.00000 -0.00001 2.04724 R32 2.63505 -0.00001 -0.00002 0.00001 -0.00001 2.63503 R33 2.04900 0.00000 -0.00001 0.00000 -0.00001 2.04900 R34 2.63521 0.00000 -0.00002 0.00001 -0.00001 2.63520 R35 2.04903 0.00000 -0.00001 0.00000 -0.00001 2.04903 R36 2.04781 0.00000 -0.00001 0.00000 -0.00001 2.04780 R37 2.52990 -0.00003 0.00000 0.00000 0.00000 2.52990 R38 2.63505 -0.00002 0.00006 -0.00003 0.00003 2.63508 R39 2.61111 0.00001 -0.00006 0.00002 -0.00004 2.61106 R40 2.55204 0.00002 -0.00001 0.00001 -0.00001 2.55203 R41 2.59579 -0.00003 0.00006 -0.00001 0.00006 2.59585 R42 2.55122 0.00000 0.00001 -0.00001 0.00001 2.55123 R43 2.59882 -0.00001 0.00003 0.00001 0.00005 2.59887 R44 2.70999 0.00002 -0.00004 0.00002 -0.00002 2.70997 R45 2.65320 0.00005 -0.00011 0.00003 -0.00008 2.65312 R46 2.56901 -0.00008 0.00009 -0.00003 0.00006 2.56907 R47 2.65864 0.00002 -0.00008 0.00003 -0.00006 2.65859 R48 2.03581 0.00000 -0.00001 0.00000 -0.00001 2.03580 R49 2.63814 -0.00002 0.00005 -0.00002 0.00004 2.63818 R50 2.67517 0.00000 0.00004 -0.00001 0.00003 2.67520 R51 2.62563 0.00002 -0.00006 0.00001 -0.00005 2.62558 R52 2.53413 -0.00008 0.00009 -0.00002 0.00007 2.53420 R53 2.62627 0.00008 -0.00011 0.00002 -0.00009 2.62618 R54 2.05294 0.00000 0.00000 0.00001 0.00000 2.05294 R55 2.59852 -0.00001 -0.00002 0.00000 -0.00001 2.59851 R56 2.69344 0.00001 0.00003 -0.00001 0.00002 2.69346 R57 2.68827 0.00001 -0.00002 0.00001 -0.00001 2.68825 R58 2.18659 -0.00005 0.00000 0.00000 0.00000 2.18658 R59 2.18652 -0.00003 0.00000 0.00000 0.00000 2.18652 R60 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R61 1.90166 0.00001 -0.00002 0.00002 0.00000 1.90166 R62 1.90395 -0.00001 -0.00001 0.00001 -0.00001 1.90394 R63 1.90885 0.00000 -0.00004 0.00001 -0.00003 1.90883 A1 2.05415 0.00000 -0.00002 0.00003 0.00001 2.05415 A2 2.14372 -0.00001 -0.00001 -0.00006 -0.00007 2.14365 A3 2.08532 0.00000 0.00003 0.00003 0.00006 2.08538 A4 2.11821 0.00000 0.00002 -0.00002 -0.00001 2.11821 A5 2.11073 -0.00002 0.00001 -0.00007 -0.00007 2.11066 A6 2.05407 0.00002 -0.00006 0.00008 0.00002 2.05409 A7 2.11527 0.00000 0.00002 -0.00001 0.00001 2.11528 A8 2.07159 -0.00002 0.00012 -0.00004 0.00007 2.07166 A9 2.09624 0.00002 -0.00014 0.00005 -0.00009 2.09615 A10 2.10656 0.00001 0.00001 0.00000 0.00001 2.10657 A11 2.08849 0.00000 -0.00008 0.00004 -0.00004 2.08845 A12 2.08813 -0.00001 0.00007 -0.00004 0.00003 2.08815 A13 2.11013 -0.00001 0.00001 -0.00002 0.00000 2.11013 A14 2.08773 0.00000 -0.00006 0.00002 -0.00004 2.08769 A15 2.08532 0.00000 0.00004 0.00000 0.00004 2.08536 A16 2.06202 -0.00001 -0.00003 0.00002 -0.00001 2.06200 A17 2.11011 0.00000 -0.00004 -0.00003 -0.00008 2.11004 A18 2.11105 0.00001 0.00007 0.00002 0.00009 2.11114 A19 2.10028 0.00001 -0.00007 -0.00002 -0.00010 2.10018 A20 2.10113 0.00001 0.00008 0.00003 0.00011 2.10124 A21 2.08169 -0.00002 -0.00001 0.00000 -0.00001 2.08168 A22 2.10139 0.00000 -0.00002 0.00000 -0.00002 2.10137 A23 2.10256 0.00000 0.00002 0.00001 0.00003 2.10259 A24 2.07920 0.00000 0.00000 -0.00001 0.00000 2.07920 A25 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A26 2.08549 -0.00001 0.00004 -0.00002 0.00002 2.08551 A27 2.09903 0.00001 -0.00004 0.00001 -0.00003 2.09900 A28 2.09905 0.00000 0.00000 0.00000 0.00000 2.09906 A29 2.08609 -0.00001 0.00005 -0.00002 0.00003 2.08612 A30 2.09805 0.00001 -0.00005 0.00002 -0.00003 2.09801 A31 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A32 2.08380 0.00000 0.00001 0.00000 0.00001 2.08381 A33 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A34 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A35 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A36 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A37 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A38 2.10028 0.00000 0.00000 0.00000 0.00001 2.10028 A39 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A40 2.10028 -0.00001 0.00000 -0.00002 -0.00002 2.10026 A41 2.10347 0.00001 -0.00001 0.00002 0.00001 2.10348 A42 2.07940 0.00000 0.00001 -0.00001 0.00000 2.07941 A43 2.09847 0.00000 0.00000 0.00001 0.00001 2.09849 A44 2.08563 -0.00001 0.00004 -0.00002 0.00002 2.08565 A45 2.09908 0.00001 -0.00005 0.00001 -0.00004 2.09904 A46 2.09893 0.00000 -0.00001 -0.00001 -0.00002 2.09891 A47 2.08652 -0.00001 0.00000 -0.00002 -0.00003 2.08650 A48 2.09773 0.00001 0.00002 0.00003 0.00004 2.09778 A49 2.10366 0.00000 0.00000 0.00000 0.00000 2.10366 A50 2.08362 0.00000 0.00001 0.00000 0.00001 2.08363 A51 2.09582 0.00000 -0.00001 0.00000 0.00000 2.09582 A52 2.10326 0.00000 0.00001 0.00001 0.00002 2.10328 A53 2.08393 0.00000 -0.00001 -0.00001 -0.00002 2.08391 A54 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A55 2.08252 0.00000 -0.00001 0.00000 -0.00001 2.08251 A56 2.10029 0.00000 0.00001 0.00001 0.00002 2.10031 A57 2.10038 0.00000 0.00000 0.00000 -0.00001 2.10037 A58 2.17187 0.00002 -0.00004 0.00004 0.00000 2.17188 A59 2.15117 -0.00002 0.00001 -0.00005 -0.00004 2.15113 A60 1.96014 0.00000 0.00002 0.00000 0.00003 1.96017 A61 1.98121 -0.00003 0.00006 -0.00002 0.00003 1.98124 A62 1.83198 0.00000 -0.00002 0.00001 0.00000 1.83198 A63 2.47000 0.00002 -0.00004 0.00001 -0.00003 2.46997 A64 1.97926 -0.00002 0.00004 -0.00003 0.00001 1.97927 A65 1.82646 0.00000 0.00000 0.00001 0.00001 1.82647 A66 2.47747 0.00001 -0.00004 0.00002 -0.00002 2.47745 A67 2.31016 -0.00001 0.00000 0.00003 0.00003 2.31019 A68 2.09810 0.00001 -0.00001 -0.00002 -0.00004 2.09806 A69 1.87493 0.00000 0.00001 -0.00001 0.00000 1.87493 A70 2.18917 0.00000 0.00007 -0.00001 0.00005 2.18922 A71 1.88623 0.00000 -0.00002 0.00001 -0.00001 1.88623 A72 2.20778 0.00000 -0.00004 0.00000 -0.00005 2.20774 A73 2.33235 0.00003 -0.00015 0.00003 -0.00012 2.33224 A74 1.85357 -0.00001 0.00005 -0.00003 0.00003 1.85360 A75 2.09726 -0.00001 0.00010 -0.00001 0.00009 2.09735 A76 2.15224 0.00003 -0.00007 0.00000 -0.00007 2.15217 A77 2.16260 -0.00001 0.00005 0.00001 0.00006 2.16266 A78 1.96835 -0.00002 0.00002 -0.00002 0.00001 1.96836 A79 2.01845 0.00000 0.00008 -0.00001 0.00007 2.01852 A80 2.25677 -0.00001 -0.00002 0.00000 -0.00002 2.25676 A81 2.00796 0.00000 -0.00006 0.00001 -0.00005 2.00791 A82 2.08989 0.00001 -0.00006 0.00002 -0.00003 2.08986 A83 2.15145 -0.00001 0.00013 -0.00004 0.00009 2.15154 A84 2.04184 0.00000 -0.00008 0.00002 -0.00006 2.04178 A85 1.80539 0.00001 -0.00004 0.00001 -0.00003 1.80536 A86 1.79956 0.00003 -0.00006 0.00003 -0.00002 1.79953 A87 1.88003 -0.00001 0.00001 -0.00001 0.00000 1.88003 A88 2.20200 0.00001 -0.00001 0.00001 0.00000 2.20200 A89 2.20115 -0.00001 0.00001 0.00000 0.00000 2.20116 A90 1.85158 0.00001 -0.00004 0.00000 -0.00005 1.85153 A91 2.20696 0.00000 -0.00009 -0.00003 -0.00015 2.20680 A92 2.22459 -0.00001 0.00008 0.00000 0.00005 2.22464 A93 1.84564 0.00000 0.00001 0.00000 0.00001 1.84565 A94 2.23055 0.00000 0.00002 -0.00002 0.00001 2.23056 A95 2.20700 0.00001 -0.00003 0.00002 -0.00002 2.20698 A96 1.93001 0.00002 -0.00005 0.00002 -0.00002 1.92999 A97 2.13931 0.00001 0.00000 -0.00003 -0.00003 2.13928 A98 2.21387 -0.00003 0.00005 0.00001 0.00006 2.21392 A99 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 A100 3.12452 -0.00001 0.00016 -0.00006 0.00010 3.12462 A101 3.14329 0.00000 -0.00005 0.00000 -0.00004 3.14325 A102 3.14150 0.00000 -0.00003 0.00000 -0.00003 3.14147 D1 -0.00458 0.00000 0.00095 0.00025 0.00120 -0.00338 D2 -3.12560 0.00000 0.00309 0.00077 0.00386 -3.12173 D3 3.13525 0.00000 0.00067 0.00019 0.00085 3.13610 D4 0.01423 0.00000 0.00281 0.00071 0.00352 0.01774 D5 -0.00276 0.00000 -0.00071 -0.00021 -0.00092 -0.00368 D6 -3.12976 0.00000 -0.00045 -0.00014 -0.00059 -3.13035 D7 3.14054 0.00000 -0.00043 -0.00015 -0.00059 3.13995 D8 0.01354 0.00000 -0.00017 -0.00009 -0.00026 0.01328 D9 -3.11495 0.00000 0.01699 0.00432 0.02131 -3.09364 D10 0.02346 0.00000 0.01731 0.00438 0.02169 0.04515 D11 0.02484 0.00000 0.01670 0.00426 0.02096 0.04580 D12 -3.11994 0.00000 0.01702 0.00432 0.02134 -3.09860 D13 0.00778 0.00000 -0.00046 -0.00009 -0.00054 0.00724 D14 -3.12909 0.00000 0.00025 0.00009 0.00034 -3.12875 D15 3.12945 0.00000 -0.00253 -0.00060 -0.00312 3.12632 D16 -0.00743 0.00000 -0.00182 -0.00041 -0.00224 -0.00966 D17 0.00697 0.00000 -0.00003 0.00002 -0.00002 0.00695 D18 -3.13055 0.00000 0.00029 0.00010 0.00039 -3.13016 D19 3.13376 0.00000 -0.00029 -0.00005 -0.00035 3.13341 D20 -0.00376 0.00000 0.00003 0.00003 0.00006 -0.00370 D21 -0.00352 0.00000 -0.00030 -0.00011 -0.00041 -0.00394 D22 3.13917 0.00000 -0.00009 -0.00007 -0.00016 3.13902 D23 3.13335 0.00000 -0.00101 -0.00029 -0.00130 3.13205 D24 -0.00714 0.00000 -0.00079 -0.00025 -0.00104 -0.00818 D25 -0.00376 0.00000 0.00055 0.00015 0.00069 -0.00307 D26 3.13673 0.00000 0.00033 0.00011 0.00043 3.13716 D27 3.13376 0.00000 0.00022 0.00006 0.00028 3.13405 D28 -0.00893 0.00000 0.00000 0.00002 0.00003 -0.00891 D29 -0.61770 0.00001 -0.00059 -0.00010 -0.00069 -0.61838 D30 2.50978 0.00001 -0.00001 -0.00001 -0.00001 2.50977 D31 2.52503 0.00001 -0.00037 -0.00005 -0.00042 2.52461 D32 -0.63068 0.00001 0.00022 0.00003 0.00025 -0.63043 D33 2.34923 0.00000 0.00035 0.00004 0.00039 2.34962 D34 -0.80055 0.00000 0.00041 0.00004 0.00045 -0.80010 D35 -0.77840 0.00000 -0.00023 -0.00005 -0.00028 -0.77868 D36 2.35500 0.00000 -0.00017 -0.00005 -0.00022 2.35479 D37 2.37470 0.00000 0.00026 0.00016 0.00042 2.37512 D38 -0.77566 0.00000 0.00023 0.00016 0.00038 -0.77527 D39 -0.78086 0.00000 0.00084 0.00024 0.00109 -0.77977 D40 2.35197 0.00000 0.00081 0.00024 0.00105 2.35302 D41 3.13123 0.00000 -0.00001 -0.00001 -0.00002 3.13121 D42 -0.00721 0.00000 0.00003 -0.00001 0.00001 -0.00720 D43 -0.00229 0.00000 -0.00007 -0.00001 -0.00008 -0.00237 D44 -3.14072 0.00000 -0.00003 -0.00002 -0.00004 -3.14077 D45 3.13869 0.00000 0.00001 0.00001 0.00002 3.13870 D46 -0.00443 0.00000 0.00000 -0.00001 -0.00001 -0.00444 D47 -0.01099 0.00000 0.00006 0.00002 0.00008 -0.01091 D48 3.12908 0.00000 0.00005 0.00000 0.00005 3.12913 D49 0.01196 0.00000 0.00003 0.00000 0.00003 0.01199 D50 3.14114 0.00000 0.00000 0.00001 0.00001 3.14115 D51 -3.13281 0.00000 -0.00001 0.00000 0.00000 -3.13282 D52 -0.00363 0.00000 -0.00004 0.00002 -0.00002 -0.00366 D53 0.01477 0.00000 -0.00002 -0.00001 -0.00002 0.01475 D54 3.13960 0.00000 -0.00006 -0.00001 -0.00007 3.13953 D55 -3.12529 0.00000 -0.00001 0.00001 0.00000 -3.12528 D56 -0.00046 0.00000 -0.00005 0.00001 -0.00004 -0.00050 D57 -0.00826 0.00000 0.00001 0.00001 0.00002 -0.00824 D58 3.13598 0.00000 0.00002 0.00001 0.00003 3.13601 D59 -3.13735 0.00000 0.00004 0.00000 0.00004 -3.13731 D60 0.00688 0.00000 0.00005 0.00000 0.00005 0.00694 D61 -0.00510 0.00000 -0.00002 -0.00001 -0.00002 -0.00513 D62 3.13385 0.00000 -0.00003 -0.00001 -0.00003 3.13381 D63 -3.12982 0.00000 0.00003 -0.00001 0.00002 -3.12980 D64 0.00913 0.00000 0.00002 -0.00001 0.00001 0.00914 D65 3.12960 0.00000 -0.00006 -0.00001 -0.00006 3.12954 D66 -0.00928 0.00000 0.00001 -0.00001 0.00000 -0.00928 D67 -0.00334 0.00000 -0.00002 0.00000 -0.00003 -0.00337 D68 3.14096 0.00000 0.00005 -0.00001 0.00004 3.14099 D69 3.14021 0.00000 0.00003 0.00000 0.00003 3.14024 D70 -0.00086 0.00000 0.00006 0.00001 0.00007 -0.00079 D71 -0.01005 0.00000 -0.00001 0.00000 0.00000 -0.01005 D72 3.13207 0.00000 0.00003 0.00001 0.00003 3.13211 D73 0.01250 0.00000 0.00004 0.00000 0.00004 0.01254 D74 3.14056 0.00000 0.00001 0.00001 0.00002 3.14058 D75 -3.13182 0.00000 -0.00003 0.00001 -0.00002 -3.13185 D76 -0.00376 0.00000 -0.00006 0.00002 -0.00005 -0.00380 D77 0.01446 0.00000 0.00002 0.00000 0.00003 0.01449 D78 3.14127 0.00000 -0.00003 0.00001 -0.00003 3.14125 D79 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D80 -0.00085 0.00000 -0.00007 0.00000 -0.00007 -0.00091 D81 -0.00815 0.00000 -0.00002 0.00000 -0.00002 -0.00817 D82 3.13447 0.00000 0.00000 0.00001 0.00001 3.13449 D83 -3.13612 0.00000 0.00001 -0.00001 0.00000 -3.13612 D84 0.00650 0.00000 0.00003 0.00000 0.00004 0.00654 D85 -0.00532 0.00000 -0.00001 0.00000 -0.00001 -0.00534 D86 3.13524 0.00000 -0.00003 -0.00001 -0.00005 3.13519 D87 -3.13203 0.00000 0.00005 -0.00001 0.00004 -3.13199 D88 0.00853 0.00000 0.00002 -0.00002 0.00001 0.00853 D89 3.13941 0.00000 0.00056 0.00016 0.00072 3.14012 D90 0.00069 0.00000 0.00027 0.00011 0.00038 0.00107 D91 -3.13900 0.00000 -0.00077 -0.00024 -0.00101 -3.14001 D92 0.01360 0.00000 0.00712 0.00185 0.00897 0.02257 D93 -0.00024 0.00000 -0.00049 -0.00019 -0.00068 -0.00092 D94 -3.13083 0.00001 0.00740 0.00191 0.00930 -3.12152 D95 -3.13921 0.00000 -0.00004 -0.00003 -0.00007 -3.13929 D96 0.00078 0.00000 -0.00034 -0.00013 -0.00047 0.00031 D97 0.00049 0.00000 -0.00017 -0.00005 -0.00022 0.00027 D98 3.14049 0.00000 -0.00048 -0.00014 -0.00062 3.13987 D99 -0.00091 0.00000 0.00005 0.00002 0.00006 -0.00085 D100 -3.13957 0.00000 0.00026 0.00004 0.00029 -3.13928 D101 -0.00031 0.00000 0.00023 0.00002 0.00025 -0.00006 D102 -3.13913 0.00000 0.00015 0.00019 0.00034 -3.13879 D103 3.13850 0.00000 0.00003 0.00000 0.00003 3.13853 D104 -0.00032 0.00001 -0.00004 0.00017 0.00012 -0.00020 D105 -0.00045 0.00000 0.00004 0.00005 0.00009 -0.00035 D106 -3.13953 0.00000 0.00051 0.00020 0.00071 -3.13882 D107 -0.00031 0.00000 0.00048 0.00018 0.00065 0.00035 D108 3.13013 0.00000 -0.00752 -0.00194 -0.00946 3.12066 D109 3.13891 0.00000 0.00003 0.00004 0.00006 3.13897 D110 -0.01384 0.00000 -0.00797 -0.00208 -0.01005 -0.02390 D111 3.13133 0.00000 -0.00038 -0.00009 -0.00047 3.13087 D112 -0.01091 0.00000 -0.00038 -0.00005 -0.00043 -0.01134 D113 -0.00976 0.00000 -0.00033 -0.00008 -0.00041 -0.01018 D114 3.13117 0.00000 -0.00033 -0.00004 -0.00037 3.13081 D115 -3.14111 0.00000 0.00007 0.00002 0.00009 -3.14102 D116 -0.00094 0.00000 0.00006 0.00000 0.00006 -0.00088 D117 0.00004 0.00000 0.00002 0.00001 0.00003 0.00007 D118 3.14020 0.00000 0.00002 -0.00001 0.00001 3.14021 D119 3.14129 0.00000 -0.00004 -0.00002 -0.00006 3.14123 D120 -0.00006 0.00000 -0.00035 -0.00005 -0.00041 -0.00046 D121 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D122 -3.14127 0.00000 -0.00031 -0.00005 -0.00036 3.14156 D123 0.00205 0.00000 0.00005 -0.00003 0.00002 0.00207 D124 -3.14049 0.00000 0.00010 0.00000 0.00010 -3.14040 D125 -3.14046 0.00000 -0.00002 -0.00003 -0.00004 -3.14050 D126 0.00019 0.00000 0.00003 0.00000 0.00003 0.00022 D127 -0.00014 0.00000 -0.00003 -0.00001 -0.00004 -0.00018 D128 -3.14031 0.00000 -0.00003 0.00001 -0.00002 -3.14032 D129 3.14053 0.00000 -0.00010 -0.00001 -0.00011 3.14042 D130 0.00036 0.00000 -0.00009 0.00001 -0.00008 0.00028 D131 -3.14142 0.00000 -0.00018 0.00001 -0.00017 3.14159 D132 0.00050 0.00000 -0.00025 -0.00001 -0.00026 0.00024 D133 0.00122 0.00000 -0.00023 -0.00003 -0.00026 0.00096 D134 -3.14004 0.00000 -0.00030 -0.00004 -0.00035 -3.14039 D135 -0.00017 0.00000 -0.00002 0.00001 -0.00001 -0.00018 D136 3.14117 0.00000 0.00031 0.00004 0.00035 3.14152 D137 3.14063 0.00000 0.00002 0.00003 0.00005 3.14069 D138 -0.00122 0.00000 0.00035 0.00007 0.00042 -0.00080 D139 3.14123 0.00000 0.00012 0.00000 0.00011 3.14135 D140 0.00023 0.00000 0.00012 -0.00004 0.00008 0.00031 D141 -3.14095 0.00000 -0.00023 -0.00002 -0.00025 -3.14119 D142 -0.00208 0.00000 -0.00015 -0.00019 -0.00034 -0.00242 D143 0.00006 0.00000 -0.00023 0.00001 -0.00021 -0.00016 D144 3.13892 0.00000 -0.00015 -0.00015 -0.00030 3.13862 D145 3.14128 0.00000 0.00003 0.00001 0.00004 3.14132 D146 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 D147 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 D148 -3.14129 0.00000 -0.00009 -0.00001 -0.00011 -3.14140 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.099586 0.001800 NO RMS Displacement 0.016756 0.001200 NO Predicted change in Energy=-1.374285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471484 -0.163481 -0.091622 2 6 0 2.107184 0.957737 0.465214 3 6 0 2.285564 -1.188106 -0.605351 4 6 0 3.489897 1.054026 0.512871 5 1 0 1.530119 1.770709 0.893234 6 6 0 3.665907 -1.093791 -0.568011 7 1 0 1.812429 -2.055294 -1.048020 8 6 0 4.298121 0.029594 -0.005826 9 1 0 3.951101 1.925732 0.959285 10 1 0 4.268262 -1.893384 -0.980703 11 7 0 5.704874 0.124588 0.037662 12 6 0 6.346338 1.386253 -0.126994 13 6 0 7.387415 1.769015 0.728219 14 6 0 5.950971 2.255897 -1.151897 15 6 0 8.020131 2.997088 0.556728 16 1 0 7.698368 1.100781 1.522185 17 6 0 6.578093 3.488674 -1.306750 18 1 0 5.154160 1.961330 -1.824399 19 6 0 7.617415 3.865868 -0.456787 20 1 0 8.824219 3.279660 1.227012 21 1 0 6.262344 4.150101 -2.105877 22 1 0 8.108681 4.823344 -0.584267 23 6 0 6.499315 -1.036893 0.262943 24 6 0 7.650554 -1.265749 -0.501421 25 6 0 6.146198 -1.958515 1.257177 26 6 0 8.432846 -2.393552 -0.269915 27 1 0 7.928724 -0.557105 -1.272179 28 6 0 6.925084 -3.091806 1.471446 29 1 0 5.262014 -1.783463 1.858197 30 6 0 8.073660 -3.315226 0.712864 31 1 0 9.320635 -2.557606 -0.870401 32 1 0 6.639061 -3.795801 2.244936 33 1 0 8.681397 -4.195553 0.886004 34 6 0 0.023558 -0.300572 -0.152036 35 6 0 -1.919798 -1.055688 -0.483183 36 6 0 -2.122215 0.193727 0.071008 37 6 0 -5.485808 -0.692904 -0.309504 38 6 0 -7.650097 -1.292448 -0.573174 39 6 0 -7.616927 -0.012756 0.010393 40 1 0 -8.542348 -1.842832 -0.821238 41 6 0 -4.057722 -0.571471 -0.261193 42 6 0 -8.618312 0.895518 0.430328 43 1 0 -8.258793 1.828971 0.854127 44 6 0 -9.986518 0.767848 0.380034 45 6 0 -10.813372 1.822238 0.865947 46 6 0 -10.644583 -0.381105 -0.140103 47 7 0 -11.475624 2.683964 1.263075 48 7 0 -11.162341 -1.323722 -0.566927 49 7 0 -0.615909 -1.376547 -0.627069 50 7 0 -3.426381 0.510973 0.216420 51 6 0 -6.333501 -1.712656 -0.770646 52 1 0 -6.023585 -2.651953 -1.201676 53 7 0 -0.856964 0.687199 0.287754 54 1 0 -0.606843 1.585085 0.667108 55 7 0 -3.180587 -1.555864 -0.700405 56 1 0 -3.431361 -2.449274 -1.092876 57 7 0 -6.273961 0.313627 0.153030 58 1 0 -5.895638 1.166434 0.540214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972745 0.0235576 0.0222550 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0140888218 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.55D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000033 -0.000104 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125851 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003360 0.000017077 0.000012973 2 6 0.000061263 0.000024898 0.000019886 3 6 0.000042877 -0.000023130 -0.000021393 4 6 -0.000080306 0.000023082 -0.000006511 5 1 -0.000039976 -0.000001042 -0.000004456 6 6 0.000003454 -0.000007182 0.000012426 7 1 -0.000025262 0.000007274 0.000010042 8 6 0.000055223 -0.000033653 -0.000017081 9 1 0.000012605 -0.000007092 0.000006057 10 1 0.000001483 0.000001039 -0.000002447 11 7 -0.000037773 0.000006872 -0.000008456 12 6 -0.000000908 -0.000025069 0.000024493 13 6 0.000025686 0.000007980 0.000011535 14 6 -0.000005961 0.000035215 -0.000025891 15 6 -0.000009339 0.000010547 -0.000003425 16 1 -0.000009453 -0.000008540 0.000001092 17 6 0.000006944 -0.000008486 0.000001680 18 1 -0.000000089 -0.000013200 0.000004383 19 6 0.000004502 -0.000002081 0.000006601 20 1 0.000007447 -0.000003081 0.000004256 21 1 -0.000005060 0.000003997 -0.000001782 22 1 0.000002660 0.000003379 0.000000709 23 6 -0.000008898 0.000018116 -0.000010146 24 6 0.000024182 -0.000003303 -0.000008900 25 6 -0.000003133 -0.000031536 0.000025695 26 6 -0.000005804 -0.000012923 0.000001498 27 1 -0.000010631 0.000005194 -0.000001263 28 6 0.000009168 0.000005556 -0.000000991 29 1 -0.000003772 0.000011069 -0.000004979 30 6 0.000003519 0.000002518 -0.000006992 31 1 0.000006951 0.000002012 -0.000002261 32 1 -0.000006037 -0.000006060 0.000001923 33 1 0.000001593 -0.000004661 0.000002161 34 6 -0.000055755 -0.000031980 -0.000010106 35 6 -0.000082407 -0.000068740 -0.000014206 36 6 0.000029391 0.000069269 0.000023604 37 6 -0.000049081 0.000127935 0.000052859 38 6 0.000047061 -0.000031273 -0.000020415 39 6 -0.000077937 0.000033080 0.000013713 40 1 -0.000002470 -0.000003132 0.000000752 41 6 -0.000010454 0.000186572 0.000080554 42 6 0.000016528 0.000001701 -0.000001690 43 1 0.000005605 0.000001537 -0.000001063 44 6 0.000005378 0.000020874 0.000009509 45 6 -0.000032018 0.000039426 0.000017158 46 6 -0.000015650 -0.000036623 -0.000017869 47 7 0.000026482 -0.000033835 -0.000016082 48 7 0.000017394 0.000023473 0.000009087 49 7 0.000043024 0.000053062 0.000007011 50 7 -0.000027261 -0.000127303 -0.000046646 51 6 -0.000044412 -0.000050061 -0.000021482 52 1 -0.000010951 -0.000002020 -0.000005147 53 7 0.000014613 -0.000055328 -0.000012853 54 1 0.000006162 0.000021730 -0.000000249 55 7 0.000080774 -0.000036305 -0.000043968 56 1 0.000010937 -0.000007655 0.000014331 57 7 0.000100337 -0.000106280 -0.000040202 58 1 -0.000015807 0.000017090 0.000002966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186572 RMS 0.000034243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105178 RMS 0.000016344 Search for a local minimum. Step number 14 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.74D-08 DEPred=-1.37D-07 R= 4.90D-01 Trust test= 4.90D-01 RLast= 4.73D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00001 0.00511 0.01370 0.01426 0.01468 Eigenvalues --- 0.01705 0.01781 0.01815 0.01844 0.01862 Eigenvalues --- 0.01874 0.01884 0.01892 0.01902 0.01913 Eigenvalues --- 0.01922 0.01984 0.02009 0.02024 0.02037 Eigenvalues --- 0.02065 0.02093 0.02095 0.02095 0.02103 Eigenvalues --- 0.02112 0.02132 0.02135 0.02137 0.02140 Eigenvalues --- 0.02146 0.02148 0.02152 0.02157 0.02159 Eigenvalues --- 0.02168 0.02171 0.02171 0.02172 0.02181 Eigenvalues --- 0.02181 0.02185 0.02189 0.02191 0.02192 Eigenvalues --- 0.02197 0.02213 0.02239 0.02327 0.02372 Eigenvalues --- 0.02425 0.02425 0.04125 0.04910 0.04912 Eigenvalues --- 0.05174 0.07592 0.12825 0.15891 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16015 0.16023 0.16044 Eigenvalues --- 0.16327 0.17434 0.20987 0.21754 0.22000 Eigenvalues --- 0.22001 0.22009 0.22113 0.22474 0.22892 Eigenvalues --- 0.22993 0.23389 0.23482 0.23668 0.23907 Eigenvalues --- 0.23936 0.24331 0.24397 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25003 0.25018 0.25060 Eigenvalues --- 0.25124 0.25598 0.27255 0.30504 0.33525 Eigenvalues --- 0.35282 0.35451 0.35479 0.35483 0.35484 Eigenvalues --- 0.35539 0.35556 0.35594 0.35605 0.35609 Eigenvalues --- 0.35610 0.35654 0.35695 0.35746 0.35771 Eigenvalues --- 0.36158 0.36444 0.38168 0.39240 0.40193 Eigenvalues --- 0.40742 0.41288 0.41453 0.41600 0.41739 Eigenvalues --- 0.41833 0.41980 0.41996 0.42060 0.42239 Eigenvalues --- 0.42251 0.42286 0.43248 0.43754 0.44175 Eigenvalues --- 0.44827 0.45001 0.45230 0.45828 0.45836 Eigenvalues --- 0.46028 0.46151 0.46257 0.46327 0.46567 Eigenvalues --- 0.46681 0.46759 0.46772 0.46999 0.47107 Eigenvalues --- 0.47151 0.47569 0.48395 0.49700 0.50803 Eigenvalues --- 0.52399 0.53137 0.53760 0.55101 0.58679 Eigenvalues --- 1.26257 1.29969 1.65285 Eigenvalue 1 is 1.02D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.45889 0.45169 0.45107 0.44387 -0.21146 D108 D94 D92 D2 D4 1 -0.19854 0.19530 0.18834 0.08092 0.07384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.00416297D-08. DidBck=T Rises=F RFO-DIIS coefs: -1.21768 6.72696 -3.51842 -5.69685 4.70600 Iteration 1 RMS(Cart)= 0.00101311 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65324 0.00000 0.00000 0.00002 0.00001 2.65325 R2 2.65673 0.00003 -0.00003 0.00002 -0.00001 2.65672 R3 2.75079 0.00002 -0.00001 0.00002 0.00001 2.75080 R4 2.62083 -0.00003 -0.00002 -0.00002 -0.00004 2.62078 R5 2.05027 0.00002 0.00000 0.00001 0.00000 2.05027 R6 2.61550 0.00001 -0.00001 -0.00001 -0.00001 2.61549 R7 2.04565 0.00000 -0.00001 0.00000 -0.00001 2.04564 R8 2.65352 0.00005 0.00001 0.00004 0.00005 2.65357 R9 2.04568 0.00000 -0.00001 0.00000 -0.00001 2.04567 R10 2.65756 0.00001 -0.00001 0.00002 0.00001 2.65757 R11 2.04623 0.00000 0.00000 0.00000 -0.00001 2.04622 R12 2.66570 -0.00001 -0.00006 -0.00003 -0.00009 2.66561 R13 2.69270 0.00001 0.00002 0.00001 0.00002 2.69272 R14 2.69306 0.00001 0.00003 0.00003 0.00006 2.69312 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-0.00007 -0.00025 D128 -3.14032 0.00000 0.00002 0.00001 0.00002 -3.14030 D129 3.14042 0.00000 0.00001 -0.00008 -0.00007 3.14035 D130 0.00028 0.00000 -0.00001 0.00003 0.00003 0.00030 D131 3.14159 0.00000 -0.00003 -0.00003 -0.00006 3.14153 D132 0.00024 0.00000 -0.00002 -0.00005 -0.00007 0.00016 D133 0.00096 0.00000 0.00000 -0.00005 -0.00005 0.00091 D134 -3.14039 0.00000 0.00001 -0.00007 -0.00006 -3.14045 D135 -0.00018 0.00000 -0.00004 0.00004 0.00000 -0.00018 D136 3.14152 0.00000 -0.00004 0.00004 -0.00001 3.14152 D137 3.14069 0.00000 -0.00006 0.00006 -0.00001 3.14068 D138 -0.00080 0.00000 -0.00007 0.00005 -0.00002 -0.00081 D139 3.14135 0.00000 0.00003 -0.00003 0.00000 3.14135 D140 0.00031 0.00000 0.00009 -0.00012 -0.00003 0.00028 D141 -3.14119 0.00000 0.00000 0.00003 0.00002 -3.14117 D142 -0.00242 -0.00001 0.00017 -0.00027 -0.00009 -0.00251 D143 -0.00016 0.00000 -0.00006 0.00012 0.00006 -0.00010 D144 3.13862 -0.00001 0.00011 -0.00017 -0.00006 3.13855 D145 3.14132 0.00000 -0.00002 0.00003 0.00001 3.14134 D146 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D147 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 D148 -3.14140 0.00000 0.00000 -0.00001 -0.00002 -3.14142 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005590 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-2.955202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471420 -0.163336 -0.091116 2 6 0 2.107277 0.957837 0.465649 3 6 0 2.285427 -1.187986 -0.604901 4 6 0 3.489977 1.054120 0.513028 5 1 0 1.530369 1.770742 0.894013 6 6 0 3.665775 -1.093756 -0.567733 7 1 0 1.812187 -2.055169 -1.047459 8 6 0 4.298143 0.029650 -0.005748 9 1 0 3.951249 1.925784 0.959446 10 1 0 4.267997 -1.893403 -0.980503 11 7 0 5.704856 0.124630 0.037546 12 6 0 6.346407 1.386301 -0.126823 13 6 0 7.387582 1.768719 0.728415 14 6 0 5.951094 2.256228 -1.151506 15 6 0 8.020440 2.996749 0.557172 16 1 0 7.698487 1.100243 1.522193 17 6 0 6.578355 3.488960 -1.306096 18 1 0 5.154224 1.961892 -1.824039 19 6 0 7.617766 3.865816 -0.456103 20 1 0 8.824619 3.279052 1.227461 21 1 0 6.262639 4.150616 -2.105048 22 1 0 8.109148 4.823261 -0.583386 23 6 0 6.499398 -1.036926 0.262292 24 6 0 7.650157 -1.265794 -0.502766 25 6 0 6.146892 -1.958478 1.256800 26 6 0 8.432586 -2.393591 -0.271687 27 1 0 7.927842 -0.557155 -1.273701 28 6 0 6.925895 -3.091759 1.470638 29 1 0 5.263089 -1.783341 1.858357 30 6 0 8.073992 -3.315213 0.711344 31 1 0 9.320020 -2.557666 -0.872693 32 1 0 6.640353 -3.795719 2.244338 33 1 0 8.681835 -4.195531 0.884155 34 6 0 0.023487 -0.300461 -0.151413 35 6 0 -1.919851 -1.056060 -0.481787 36 6 0 -2.122324 0.194064 0.070784 37 6 0 -5.485900 -0.693114 -0.308861 38 6 0 -7.650148 -1.292935 -0.572248 39 6 0 -7.617065 -0.012807 0.010363 40 1 0 -8.542347 -1.843540 -0.820010 41 6 0 -4.057818 -0.571587 -0.260588 42 6 0 -8.618507 0.895748 0.429557 43 1 0 -8.259071 1.829510 0.852740 44 6 0 -9.986697 0.768005 0.379192 45 6 0 -10.813629 1.822734 0.864267 46 6 0 -10.644691 -0.381317 -0.140225 47 7 0 -11.476154 2.684550 1.260719 48 7 0 -11.162452 -1.324183 -0.566484 49 7 0 -0.615936 -1.377043 -0.625115 50 7 0 -3.426512 0.511448 0.215676 51 6 0 -6.333526 -1.713271 -0.769255 52 1 0 -6.023571 -2.652879 -1.199566 53 7 0 -0.857110 0.687862 0.286987 54 1 0 -0.607094 1.586513 0.664563 55 7 0 -3.180610 -1.556524 -0.698513 56 1 0 -3.431328 -2.450451 -1.089820 57 7 0 -6.274116 0.313711 0.152851 58 1 0 -5.895890 1.166828 0.539424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973010 0.0235570 0.0222538 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9966859418 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.55D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125854 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011531 0.000018541 0.000012924 2 6 0.000037351 0.000033649 0.000022503 3 6 0.000034987 -0.000028802 -0.000019395 4 6 -0.000057117 0.000012156 -0.000003233 5 1 -0.000050306 -0.000003655 -0.000008931 6 6 0.000011005 -0.000004262 0.000007114 7 1 -0.000023135 0.000004188 0.000007551 8 6 0.000028914 -0.000025562 -0.000012239 9 1 0.000013962 -0.000004991 0.000004938 10 1 0.000005212 -0.000000859 -0.000001328 11 7 -0.000009988 0.000002446 -0.000012915 12 6 -0.000006409 -0.000029227 0.000019436 13 6 0.000023204 0.000005179 0.000011422 14 6 -0.000009535 0.000030041 -0.000022738 15 6 -0.000004412 0.000010355 0.000002313 16 1 -0.000007655 -0.000008181 0.000001820 17 6 0.000002870 -0.000005540 -0.000003063 18 1 -0.000001450 -0.000011962 0.000003725 19 6 0.000008001 0.000004465 0.000004971 20 1 0.000006757 -0.000002405 0.000004153 21 1 -0.000004031 0.000004084 -0.000001573 22 1 0.000002409 0.000002865 0.000000848 23 6 -0.000018626 0.000025578 -0.000000803 24 6 0.000021780 -0.000001650 -0.000008994 25 6 -0.000008551 -0.000027180 0.000020620 26 6 -0.000001880 -0.000009523 -0.000005373 27 1 -0.000008240 0.000005130 -0.000002194 28 6 0.000007515 -0.000000184 0.000002484 29 1 -0.000005365 0.000009236 -0.000004224 30 6 0.000006875 -0.000002943 -0.000003854 31 1 0.000006528 0.000001210 -0.000002180 32 1 -0.000005376 -0.000005990 0.000001791 33 1 0.000001277 -0.000004323 0.000001863 34 6 -0.000062351 -0.000026519 -0.000018401 35 6 -0.000074669 -0.000055192 -0.000010046 36 6 0.000016690 0.000062949 0.000015305 37 6 -0.000038737 0.000106558 0.000049813 38 6 0.000047216 -0.000035388 -0.000017086 39 6 -0.000077658 0.000032719 0.000011548 40 1 -0.000004157 -0.000002194 0.000002616 41 6 0.000003561 0.000171589 0.000066128 42 6 0.000020626 -0.000003167 -0.000005608 43 1 0.000008161 0.000002687 -0.000001252 44 6 0.000004394 0.000030539 0.000012627 45 6 -0.000034732 0.000008514 0.000010530 46 6 -0.000014809 -0.000022463 -0.000015195 47 7 0.000023968 -0.000014805 -0.000011090 48 7 0.000015294 0.000013658 0.000006728 49 7 0.000047933 0.000032085 0.000001463 50 7 -0.000030828 -0.000106744 -0.000034746 51 6 -0.000043911 -0.000043489 -0.000024222 52 1 -0.000007680 -0.000003711 -0.000006784 53 7 0.000017138 -0.000061895 -0.000006993 54 1 0.000015322 0.000031628 0.000009026 55 7 0.000075611 -0.000026627 -0.000034995 56 1 0.000009342 -0.000015044 0.000013943 57 7 0.000085626 -0.000090390 -0.000034502 58 1 -0.000009453 0.000022814 0.000003753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171589 RMS 0.000030212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095865 RMS 0.000016441 Search for a local minimum. Step number 15 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.30D-08 DEPred=-2.96D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.67D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00236 0.01117 0.01417 0.01443 Eigenvalues --- 0.01492 0.01750 0.01812 0.01840 0.01862 Eigenvalues --- 0.01883 0.01887 0.01893 0.01900 0.01913 Eigenvalues --- 0.01922 0.01974 0.02023 0.02030 0.02033 Eigenvalues --- 0.02063 0.02092 0.02094 0.02095 0.02102 Eigenvalues --- 0.02115 0.02132 0.02135 0.02139 0.02145 Eigenvalues --- 0.02146 0.02151 0.02153 0.02155 0.02158 Eigenvalues --- 0.02171 0.02171 0.02172 0.02179 0.02181 Eigenvalues --- 0.02182 0.02184 0.02189 0.02191 0.02192 Eigenvalues --- 0.02202 0.02217 0.02222 0.02359 0.02415 Eigenvalues --- 0.02425 0.02446 0.04213 0.04910 0.04914 Eigenvalues --- 0.05660 0.07751 0.12326 0.15546 0.15901 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16015 0.16018 0.16028 Eigenvalues --- 0.16066 0.17191 0.20717 0.21661 0.21952 Eigenvalues --- 0.22000 0.22001 0.22064 0.22391 0.22824 Eigenvalues --- 0.23001 0.23228 0.23482 0.23680 0.23888 Eigenvalues --- 0.23929 0.24192 0.24349 0.24707 0.24998 Eigenvalues --- 0.25000 0.25000 0.25001 0.25003 0.25066 Eigenvalues --- 0.25148 0.26102 0.27140 0.28302 0.32779 Eigenvalues --- 0.35262 0.35461 0.35479 0.35483 0.35484 Eigenvalues --- 0.35540 0.35556 0.35593 0.35606 0.35606 Eigenvalues --- 0.35609 0.35640 0.35698 0.35734 0.35785 Eigenvalues --- 0.36136 0.36436 0.38191 0.39120 0.40025 Eigenvalues --- 0.40728 0.41279 0.41392 0.41555 0.41710 Eigenvalues --- 0.41811 0.41978 0.42017 0.42064 0.42239 Eigenvalues --- 0.42246 0.42312 0.43080 0.43514 0.44158 Eigenvalues --- 0.44820 0.44949 0.45247 0.45822 0.45828 Eigenvalues --- 0.46013 0.46136 0.46179 0.46341 0.46557 Eigenvalues --- 0.46680 0.46762 0.46766 0.46813 0.47107 Eigenvalues --- 0.47108 0.47405 0.48175 0.49762 0.50601 Eigenvalues --- 0.51307 0.53033 0.53359 0.55083 0.57948 Eigenvalues --- 1.00798 1.29968 1.33706 Eigenvalue 1 is 1.91D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.45808 0.45144 0.45049 0.44385 -0.21256 D108 D94 D92 D2 D4 1 -0.19952 0.19658 0.18981 0.08045 0.07392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.16366472D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39817 -3.68524 0.00000 6.49136 -4.20428 Iteration 1 RMS(Cart)= 0.01842614 RMS(Int)= 0.00008700 Iteration 2 RMS(Cart)= 0.00015162 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 -0.00001 0.00002 -0.00005 -0.00003 2.65322 R2 2.65672 0.00003 0.00011 -0.00007 0.00004 2.65676 R3 2.75080 0.00001 0.00016 -0.00016 0.00000 2.75080 R4 2.62078 -0.00002 0.00005 -0.00009 -0.00004 2.62074 R5 2.05027 0.00002 -0.00002 0.00004 0.00002 2.05029 R6 2.61549 0.00001 -0.00002 -0.00002 -0.00004 2.61545 R7 2.04564 0.00000 -0.00001 0.00001 0.00000 2.04564 R8 2.65357 0.00005 -0.00004 0.00018 0.00015 2.65371 R9 2.04567 0.00000 -0.00001 -0.00002 -0.00003 2.04565 R10 2.65757 0.00001 0.00000 0.00011 0.00012 2.65769 R11 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04620 R12 2.66561 0.00000 0.00008 -0.00047 -0.00040 2.66522 R13 2.69272 0.00001 -0.00003 0.00015 0.00012 2.69285 R14 2.69312 0.00000 -0.00002 0.00030 0.00028 2.69340 R15 2.64678 0.00002 0.00001 -0.00005 -0.00004 2.64674 R16 2.64765 0.00003 0.00003 -0.00003 0.00000 2.64765 R17 2.63065 0.00001 0.00005 -0.00002 0.00003 2.63068 R18 2.04720 0.00000 0.00002 -0.00001 0.00001 2.04721 R19 2.63004 0.00001 0.00001 -0.00002 -0.00001 2.63003 R20 2.04749 0.00000 0.00001 0.00000 0.00000 2.04749 R21 2.63490 0.00001 0.00002 -0.00004 -0.00002 2.63488 R22 2.04901 0.00001 0.00001 0.00000 0.00000 2.04902 R23 2.63540 0.00002 0.00005 -0.00003 0.00002 2.63542 R24 2.04910 0.00001 0.00000 0.00000 0.00000 2.04910 R25 2.04785 0.00000 0.00000 0.00000 0.00001 2.04786 R26 2.64692 0.00002 0.00005 -0.00014 -0.00009 2.64683 R27 2.64735 0.00002 0.00000 -0.00006 -0.00006 2.64728 R28 2.63040 0.00001 0.00005 0.00000 0.00005 2.63045 R29 2.04721 0.00000 0.00003 -0.00001 0.00002 2.04723 R30 2.62998 0.00001 0.00002 -0.00001 0.00001 2.62999 R31 2.04724 0.00000 0.00003 0.00001 0.00003 2.04727 R32 2.63502 0.00001 0.00003 -0.00005 -0.00002 2.63499 R33 2.04900 0.00001 0.00001 -0.00001 0.00000 2.04900 R34 2.63519 0.00001 0.00002 0.00000 0.00002 2.63521 R35 2.04903 0.00001 0.00001 -0.00001 0.00000 2.04903 R36 2.04780 0.00000 0.00001 0.00001 0.00001 2.04782 R37 2.52989 -0.00003 0.00003 -0.00002 0.00001 2.52991 R38 2.63509 -0.00003 -0.00002 -0.00004 -0.00006 2.63503 R39 2.61106 0.00003 0.00004 0.00003 0.00007 2.61114 R40 2.55202 0.00004 -0.00003 0.00004 0.00001 2.55202 R41 2.59584 -0.00005 -0.00006 0.00002 -0.00004 2.59580 R42 2.55122 0.00000 -0.00001 -0.00003 -0.00004 2.55118 R43 2.59887 -0.00002 -0.00010 0.00006 -0.00003 2.59884 R44 2.70997 0.00003 0.00002 -0.00002 0.00001 2.70998 R45 2.65313 0.00007 0.00010 -0.00002 0.00008 2.65321 R46 2.56903 -0.00008 -0.00003 -0.00005 -0.00007 2.56895 R47 2.65858 0.00003 0.00008 -0.00001 0.00007 2.65865 R48 2.03580 0.00000 0.00002 -0.00002 0.00000 2.03579 R49 2.63817 -0.00002 -0.00004 -0.00001 -0.00005 2.63813 R50 2.67520 -0.00001 -0.00005 0.00003 -0.00002 2.67518 R51 2.62558 0.00003 0.00006 -0.00006 0.00001 2.62559 R52 2.53416 -0.00010 -0.00005 0.00002 -0.00002 2.53414 R53 2.62623 0.00009 0.00010 -0.00004 0.00006 2.62628 R54 2.05293 0.00000 0.00000 -0.00001 -0.00001 2.05292 R55 2.59849 0.00000 0.00002 0.00001 0.00003 2.59852 R56 2.69348 0.00000 -0.00003 0.00002 -0.00002 2.69347 R57 2.68826 0.00001 0.00003 -0.00003 -0.00001 2.68825 R58 2.18657 -0.00003 0.00002 -0.00003 -0.00001 2.18656 R59 2.18651 -0.00002 0.00001 -0.00002 -0.00001 2.18650 R60 2.03889 0.00000 -0.00001 0.00001 0.00000 2.03889 R61 1.90164 0.00004 -0.00003 0.00004 0.00001 1.90164 R62 1.90393 0.00001 0.00002 -0.00002 0.00000 1.90392 R63 1.90881 0.00002 0.00005 -0.00003 0.00002 1.90883 A1 2.05409 0.00003 -0.00009 0.00000 -0.00009 2.05400 A2 2.14376 -0.00007 0.00030 -0.00026 0.00004 2.14379 A3 2.08534 0.00004 -0.00021 0.00026 0.00005 2.08539 A4 2.11824 -0.00002 0.00007 0.00000 0.00007 2.11831 A5 2.11070 -0.00004 0.00030 -0.00030 0.00000 2.11070 A6 2.05402 0.00006 -0.00027 0.00025 -0.00001 2.05400 A7 2.11533 -0.00001 0.00001 0.00006 0.00006 2.11539 A8 2.07161 -0.00002 -0.00008 -0.00001 -0.00009 2.07152 A9 2.09615 0.00003 0.00008 -0.00005 0.00003 2.09618 A10 2.10660 0.00001 -0.00003 0.00008 0.00005 2.10665 A11 2.08842 0.00001 0.00003 -0.00009 -0.00006 2.08837 A12 2.08814 -0.00002 0.00000 0.00001 0.00001 2.08816 A13 2.11014 -0.00001 0.00003 0.00001 0.00005 2.11019 A14 2.08766 0.00001 0.00005 -0.00010 -0.00005 2.08761 A15 2.08538 0.00000 -0.00008 0.00009 0.00000 2.08538 A16 2.06195 0.00001 0.00000 -0.00015 -0.00015 2.06179 A17 2.11004 -0.00001 0.00018 0.00000 0.00019 2.11023 A18 2.11120 0.00000 -0.00018 0.00015 -0.00004 2.11116 A19 2.10027 0.00001 0.00019 0.00037 0.00056 2.10083 A20 2.10128 0.00000 -0.00024 0.00023 -0.00001 2.10127 A21 2.08156 -0.00001 0.00003 -0.00059 -0.00056 2.08100 A22 2.10135 0.00000 0.00004 -0.00017 -0.00013 2.10122 A23 2.10260 0.00000 -0.00007 0.00012 0.00006 2.10266 A24 2.07921 -0.00001 0.00002 0.00005 0.00007 2.07928 A25 2.09866 0.00000 -0.00001 -0.00001 -0.00003 2.09864 A26 2.08549 -0.00001 -0.00001 -0.00005 -0.00007 2.08543 A27 2.09902 0.00001 0.00003 0.00007 0.00009 2.09912 A28 2.09905 0.00000 0.00000 -0.00003 -0.00004 2.09901 A29 2.08610 -0.00001 -0.00003 -0.00002 -0.00004 2.08606 A30 2.09803 0.00001 0.00003 0.00005 0.00008 2.09811 A31 2.10359 0.00000 0.00000 -0.00003 -0.00003 2.10356 A32 2.08380 0.00000 -0.00001 0.00003 0.00002 2.08382 A33 2.09573 0.00000 0.00001 0.00000 0.00001 2.09574 A34 2.10315 0.00000 -0.00001 -0.00001 -0.00002 2.10313 A35 2.08413 0.00000 0.00001 0.00002 0.00003 2.08416 A36 2.09578 0.00000 0.00000 -0.00001 0.00000 2.09577 A37 2.08259 0.00000 0.00001 0.00004 0.00005 2.08264 A38 2.10028 0.00000 -0.00001 -0.00002 -0.00003 2.10025 A39 2.10031 0.00000 0.00001 -0.00003 -0.00002 2.10029 A40 2.10027 -0.00002 0.00008 -0.00016 -0.00008 2.10019 A41 2.10345 0.00002 -0.00008 0.00000 -0.00008 2.10337 A42 2.07943 0.00000 0.00000 0.00016 0.00015 2.07959 A43 2.09847 0.00000 -0.00004 -0.00004 -0.00008 2.09839 A44 2.08564 -0.00001 -0.00001 -0.00003 -0.00005 2.08559 A45 2.09908 0.00001 0.00005 0.00007 0.00013 2.09920 A46 2.09890 0.00000 0.00005 -0.00010 -0.00004 2.09886 A47 2.08647 -0.00001 0.00008 -0.00013 -0.00005 2.08642 A48 2.09782 0.00001 -0.00014 0.00023 0.00009 2.09791 A49 2.10366 0.00000 0.00001 -0.00007 -0.00006 2.10360 A50 2.08363 0.00000 -0.00001 0.00007 0.00006 2.08369 A51 2.09582 0.00000 0.00000 0.00001 0.00000 2.09582 A52 2.10327 0.00000 -0.00005 -0.00004 -0.00010 2.10317 A53 2.08392 0.00000 0.00005 0.00005 0.00010 2.08402 A54 2.09590 0.00000 0.00001 -0.00001 0.00000 2.09590 A55 2.08252 0.00000 0.00003 0.00010 0.00012 2.08265 A56 2.10030 0.00000 -0.00005 -0.00003 -0.00008 2.10022 A57 2.10036 0.00000 0.00003 -0.00007 -0.00005 2.10031 A58 2.17183 0.00005 -0.00013 0.00022 0.00009 2.17192 A59 2.15121 -0.00008 0.00025 -0.00033 -0.00007 2.15114 A60 1.96014 0.00002 -0.00013 0.00011 -0.00002 1.96013 A61 1.98120 -0.00001 -0.00002 -0.00002 -0.00004 1.98116 A62 1.83199 -0.00001 -0.00003 0.00003 0.00000 1.83199 A63 2.47000 0.00002 0.00005 -0.00001 0.00004 2.47004 A64 1.97924 -0.00001 0.00003 -0.00004 -0.00002 1.97922 A65 1.82649 -0.00001 -0.00005 0.00004 -0.00001 1.82648 A66 2.47745 0.00002 0.00003 0.00000 0.00003 2.47748 A67 2.31018 -0.00001 -0.00004 0.00011 0.00007 2.31025 A68 2.09808 0.00001 0.00005 -0.00010 -0.00006 2.09802 A69 1.87493 0.00000 -0.00001 -0.00001 -0.00002 1.87491 A70 2.18925 0.00000 -0.00009 0.00004 -0.00005 2.18920 A71 1.88623 0.00000 -0.00001 0.00002 0.00001 1.88623 A72 2.20771 0.00000 0.00010 -0.00006 0.00004 2.20775 A73 2.33224 0.00004 0.00013 -0.00002 0.00011 2.33235 A74 1.85359 -0.00002 0.00000 -0.00004 -0.00004 1.85355 A75 2.09736 -0.00002 -0.00013 0.00006 -0.00007 2.09728 A76 2.15220 0.00003 0.00008 -0.00010 -0.00002 2.15218 A77 2.16266 -0.00002 -0.00006 0.00009 0.00003 2.16269 A78 1.96832 -0.00001 -0.00002 0.00001 -0.00001 1.96831 A79 2.01854 0.00000 -0.00012 0.00002 -0.00010 2.01844 A80 2.25674 -0.00001 0.00002 0.00005 0.00008 2.25681 A81 2.00791 0.00001 0.00009 -0.00007 0.00002 2.00793 A82 2.08985 0.00002 0.00000 0.00006 0.00006 2.08991 A83 2.15155 -0.00003 -0.00013 0.00006 -0.00006 2.15149 A84 2.04178 0.00001 0.00013 -0.00013 0.00000 2.04178 A85 1.80541 -0.00001 0.00007 -0.00005 0.00002 1.80543 A86 1.79958 0.00002 0.00000 0.00003 0.00003 1.79961 A87 1.88003 -0.00001 0.00002 -0.00002 0.00000 1.88003 A88 2.20202 0.00001 -0.00003 0.00003 0.00000 2.20202 A89 2.20114 0.00000 0.00001 -0.00001 0.00000 2.20114 A90 1.85153 0.00001 0.00013 -0.00009 0.00005 1.85158 A91 2.20683 -0.00001 0.00038 -0.00025 0.00014 2.20697 A92 2.22459 0.00000 -0.00013 0.00012 0.00000 2.22459 A93 1.84564 0.00000 0.00002 -0.00002 0.00000 1.84564 A94 2.23055 -0.00001 0.00000 -0.00003 -0.00003 2.23052 A95 2.20698 0.00001 -0.00002 0.00005 0.00003 2.20701 A96 1.93001 0.00002 0.00000 0.00005 0.00005 1.93006 A97 2.13931 0.00001 0.00003 -0.00008 -0.00006 2.13925 A98 2.21387 -0.00003 -0.00003 0.00003 0.00001 2.21388 A99 3.13243 -0.00002 0.00056 -0.00134 -0.00077 3.13165 A100 3.12468 -0.00002 -0.00004 -0.00017 -0.00021 3.12448 A101 3.14329 0.00000 0.00016 -0.00023 -0.00007 3.14322 A102 3.14151 0.00000 0.00014 -0.00022 -0.00008 3.14143 D1 -0.00324 0.00000 -0.00252 0.00105 -0.00147 -0.00470 D2 -3.12140 0.00000 -0.00813 0.00342 -0.00470 -3.12610 D3 3.13621 0.00000 -0.00183 0.00088 -0.00096 3.13525 D4 0.01805 0.00000 -0.00744 0.00324 -0.00420 0.01385 D5 -0.00372 0.00000 0.00207 -0.00103 0.00103 -0.00268 D6 -3.13042 0.00000 0.00131 -0.00059 0.00072 -3.12969 D7 3.13995 0.00000 0.00140 -0.00086 0.00054 3.14049 D8 0.01325 0.00000 0.00065 -0.00042 0.00023 0.01348 D9 -3.09235 0.00000 -0.04545 0.01931 -0.02615 -3.11850 D10 0.04650 0.00000 -0.04618 0.01952 -0.02666 0.01984 D11 0.04705 0.00000 -0.04476 0.01912 -0.02563 0.02142 D12 -3.09728 0.00000 -0.04548 0.01934 -0.02614 -3.12342 D13 0.00711 0.00000 0.00100 -0.00021 0.00079 0.00789 D14 -3.12870 0.00000 -0.00080 0.00052 -0.00028 -3.12897 D15 3.12600 0.00001 0.00643 -0.00251 0.00393 3.12993 D16 -0.00980 0.00000 0.00464 -0.00178 0.00286 -0.00694 D17 0.00686 0.00000 -0.00009 0.00017 0.00008 0.00695 D18 -3.13014 0.00000 -0.00091 0.00056 -0.00035 -3.13049 D19 3.13336 0.00000 0.00067 -0.00028 0.00039 3.13375 D20 -0.00364 0.00000 -0.00015 0.00011 -0.00004 -0.00368 D21 -0.00393 0.00000 0.00103 -0.00068 0.00035 -0.00357 D22 3.13908 0.00000 0.00048 -0.00030 0.00018 3.13926 D23 3.13188 0.00000 0.00282 -0.00140 0.00142 3.13330 D24 -0.00830 0.00000 0.00227 -0.00103 0.00124 -0.00706 D25 -0.00297 0.00000 -0.00148 0.00070 -0.00079 -0.00376 D26 3.13720 0.00000 -0.00092 0.00032 -0.00061 3.13660 D27 3.13404 0.00000 -0.00066 0.00030 -0.00035 3.13369 D28 -0.00897 0.00000 -0.00010 -0.00008 -0.00017 -0.00915 D29 -0.61805 0.00001 0.00087 0.00352 0.00439 -0.61366 D30 2.51016 0.00001 -0.00058 0.00472 0.00414 2.51429 D31 2.52500 0.00001 0.00030 0.00391 0.00421 2.52920 D32 -0.62998 0.00001 -0.00115 0.00511 0.00395 -0.62603 D33 2.34956 0.00000 -0.00066 -0.00039 -0.00105 2.34851 D34 -0.80024 0.00000 -0.00083 -0.00046 -0.00129 -0.80153 D35 -0.77880 0.00000 0.00078 -0.00159 -0.00081 -0.77960 D36 2.35459 0.00000 0.00061 -0.00166 -0.00104 2.35355 D37 2.37459 0.00000 -0.00088 -0.00260 -0.00348 2.37111 D38 -0.77594 0.00000 -0.00094 -0.00253 -0.00347 -0.77941 D39 -0.78025 0.00000 -0.00231 -0.00141 -0.00372 -0.78397 D40 2.35241 0.00000 -0.00238 -0.00134 -0.00372 2.34870 D41 3.13114 0.00000 0.00002 -0.00016 -0.00014 3.13100 D42 -0.00726 0.00000 -0.00002 -0.00013 -0.00015 -0.00741 D43 -0.00235 0.00000 0.00018 -0.00009 0.00009 -0.00226 D44 -3.14075 0.00000 0.00014 -0.00006 0.00008 -3.14068 D45 3.13876 0.00000 -0.00003 0.00017 0.00015 3.13891 D46 -0.00439 0.00000 0.00005 0.00015 0.00020 -0.00419 D47 -0.01094 0.00000 -0.00019 0.00011 -0.00009 -0.01102 D48 3.12910 0.00000 -0.00012 0.00009 -0.00003 3.12906 D49 0.01200 0.00000 -0.00005 0.00001 -0.00004 0.01196 D50 3.14117 0.00000 -0.00004 0.00007 0.00003 3.14119 D51 -3.13281 0.00000 -0.00001 -0.00002 -0.00003 -3.13284 D52 -0.00364 0.00000 0.00000 0.00004 0.00004 -0.00360 D53 0.01476 0.00000 0.00007 -0.00004 0.00003 0.01479 D54 3.13955 0.00000 0.00014 -0.00006 0.00008 3.13962 D55 -3.12526 0.00000 -0.00001 -0.00002 -0.00002 -3.12528 D56 -0.00047 0.00000 0.00006 -0.00004 0.00002 -0.00045 D57 -0.00825 0.00000 -0.00007 0.00006 -0.00002 -0.00827 D58 3.13601 0.00000 -0.00008 0.00004 -0.00004 3.13597 D59 -3.13734 0.00000 -0.00008 0.00000 -0.00008 -3.13742 D60 0.00692 0.00000 -0.00009 -0.00002 -0.00011 0.00681 D61 -0.00512 0.00000 0.00006 -0.00004 0.00002 -0.00510 D62 3.13380 0.00000 0.00007 -0.00002 0.00005 3.13385 D63 -3.12979 0.00000 -0.00001 -0.00002 -0.00003 -3.12982 D64 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D65 3.12944 0.00000 0.00005 -0.00006 -0.00001 3.12943 D66 -0.00936 0.00000 -0.00005 0.00009 0.00004 -0.00932 D67 -0.00334 0.00000 0.00012 -0.00013 -0.00001 -0.00336 D68 3.14104 0.00000 0.00002 0.00002 0.00004 3.14107 D69 3.14033 0.00000 0.00001 0.00003 0.00004 3.14037 D70 -0.00071 0.00000 -0.00010 0.00021 0.00012 -0.00059 D71 -0.01008 0.00000 -0.00005 0.00010 0.00004 -0.01004 D72 3.13206 0.00000 -0.00016 0.00028 0.00012 3.13218 D73 0.01254 0.00000 -0.00009 0.00005 -0.00004 0.01250 D74 3.14060 0.00000 -0.00007 0.00012 0.00005 3.14065 D75 -3.13187 0.00000 0.00001 -0.00010 -0.00009 -3.13195 D76 -0.00381 0.00000 0.00003 -0.00003 0.00000 -0.00380 D77 0.01450 0.00000 -0.00004 0.00001 -0.00003 0.01447 D78 3.14126 0.00000 0.00003 0.00002 0.00005 3.14131 D79 -3.12765 0.00000 0.00007 -0.00017 -0.00010 -3.12775 D80 -0.00089 0.00000 0.00014 -0.00017 -0.00002 -0.00091 D81 -0.00819 0.00000 0.00000 0.00006 0.00006 -0.00814 D82 3.13449 0.00000 -0.00003 0.00002 -0.00002 3.13448 D83 -3.13616 0.00000 -0.00002 -0.00001 -0.00003 -3.13619 D84 0.00653 0.00000 -0.00005 -0.00005 -0.00011 0.00642 D85 -0.00532 0.00000 0.00007 -0.00009 -0.00002 -0.00534 D86 3.13518 0.00000 0.00010 -0.00005 0.00005 3.13523 D87 -3.13198 0.00000 -0.00001 -0.00010 -0.00010 -3.13208 D88 0.00852 0.00000 0.00002 -0.00006 -0.00003 0.00849 D89 3.14016 0.00000 -0.00161 0.00080 -0.00081 3.13935 D90 0.00105 0.00000 -0.00096 0.00061 -0.00035 0.00070 D91 -3.14003 0.00000 0.00232 -0.00128 0.00104 -3.13899 D92 0.02337 0.00000 -0.01903 0.00855 -0.01047 0.01290 D93 -0.00088 0.00000 0.00167 -0.00109 0.00059 -0.00029 D94 -3.12066 0.00000 -0.01967 0.00875 -0.01093 -3.13159 D95 -3.13926 0.00000 0.00025 -0.00040 -0.00015 -3.13941 D96 0.00035 -0.00001 0.00113 -0.00075 0.00037 0.00072 D97 0.00031 0.00000 0.00051 -0.00034 0.00017 0.00048 D98 3.13992 0.00000 0.00139 -0.00069 0.00069 3.14061 D99 -0.00086 0.00000 -0.00012 0.00010 -0.00002 -0.00088 D100 -3.13931 0.00000 -0.00053 0.00001 -0.00052 -3.13983 D101 -0.00012 0.00000 -0.00039 -0.00001 -0.00040 -0.00052 D102 -3.13872 0.00001 -0.00095 0.00099 0.00004 -3.13868 D103 3.13850 0.00001 -0.00001 0.00008 0.00007 3.13857 D104 -0.00011 0.00001 -0.00057 0.00108 0.00051 0.00041 D105 -0.00036 0.00000 -0.00039 0.00053 0.00015 -0.00021 D106 -3.13884 0.00000 -0.00176 0.00109 -0.00067 -3.13952 D107 0.00030 0.00001 -0.00160 0.00105 -0.00055 -0.00024 D108 3.11980 0.00000 0.02005 -0.00892 0.01112 3.13092 D109 3.13895 0.00000 -0.00029 0.00052 0.00023 3.13917 D110 -0.02475 0.00000 0.02135 -0.00945 0.01190 -0.01285 D111 3.13036 0.00000 0.00078 -0.00120 -0.00041 3.12994 D112 -0.01181 0.00000 0.00055 -0.00091 -0.00036 -0.01218 D113 -0.01068 0.00001 0.00058 -0.00076 -0.00018 -0.01086 D114 3.13033 0.00000 0.00035 -0.00047 -0.00012 3.13021 D115 -3.14095 0.00000 -0.00012 0.00002 -0.00011 -3.14106 D116 -0.00090 0.00000 -0.00015 0.00015 0.00000 -0.00090 D117 0.00014 0.00000 0.00006 -0.00038 -0.00032 -0.00018 D118 3.14019 0.00000 0.00003 -0.00025 -0.00021 3.13997 D119 3.14119 0.00000 0.00011 -0.00016 -0.00005 3.14114 D120 -0.00050 0.00000 0.00079 -0.00024 0.00056 0.00005 D121 0.00002 0.00000 -0.00004 0.00018 0.00014 0.00016 D122 3.14152 0.00000 0.00064 0.00010 0.00074 -3.14093 D123 0.00212 0.00000 0.00003 0.00011 0.00014 0.00226 D124 -3.14035 0.00000 -0.00014 0.00000 -0.00014 -3.14049 D125 -3.14045 0.00000 0.00020 -0.00021 -0.00002 -3.14047 D126 0.00026 0.00000 0.00002 -0.00032 -0.00030 -0.00004 D127 -0.00025 0.00000 -0.00005 0.00044 0.00039 0.00013 D128 -3.14030 0.00000 -0.00003 0.00030 0.00028 -3.14002 D129 3.14035 0.00000 0.00012 0.00011 0.00022 3.14057 D130 0.00030 0.00000 0.00014 -0.00003 0.00012 0.00042 D131 3.14153 0.00000 0.00029 -0.00031 -0.00002 3.14151 D132 0.00016 0.00000 0.00047 -0.00036 0.00011 0.00028 D133 0.00091 0.00000 0.00048 -0.00019 0.00029 0.00121 D134 -3.14045 0.00000 0.00066 -0.00023 0.00042 -3.14002 D135 -0.00018 0.00000 0.00001 0.00009 0.00010 -0.00008 D136 3.14152 0.00000 -0.00070 0.00017 -0.00054 3.14098 D137 3.14068 0.00000 -0.00013 0.00000 -0.00013 3.14054 D138 -0.00081 0.00000 -0.00085 0.00008 -0.00077 -0.00158 D139 3.14135 0.00000 -0.00010 -0.00027 -0.00037 3.14098 D140 0.00028 0.00000 0.00011 -0.00053 -0.00042 -0.00014 D141 -3.14117 0.00000 0.00040 0.00009 0.00049 -3.14069 D142 -0.00251 -0.00001 0.00094 -0.00089 0.00005 -0.00246 D143 -0.00010 -0.00001 0.00019 0.00035 0.00053 0.00043 D144 3.13855 -0.00001 0.00073 -0.00063 0.00010 3.13865 D145 3.14134 0.00000 -0.00006 -0.00009 -0.00015 3.14119 D146 -0.00005 0.00000 0.00004 -0.00006 -0.00002 -0.00007 D147 -0.00002 0.00000 0.00012 -0.00013 -0.00002 -0.00004 D148 -3.14142 0.00000 0.00022 -0.00010 0.00011 -3.14131 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.109823 0.001800 NO RMS Displacement 0.018441 0.001200 NO Predicted change in Energy=-3.191166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471087 -0.159869 -0.099105 2 6 0 2.106909 0.965904 0.448302 3 6 0 2.285239 -1.190075 -0.601480 4 6 0 3.489569 1.060629 0.499184 5 1 0 1.529855 1.785342 0.863859 6 6 0 3.665580 -1.097331 -0.561287 7 1 0 1.812044 -2.060648 -1.037382 8 6 0 4.297969 0.030166 -0.007425 9 1 0 3.950643 1.936224 0.938011 10 1 0 4.267828 -1.901569 -0.964971 11 7 0 5.704481 0.123236 0.039563 12 6 0 6.349164 1.382834 -0.128970 13 6 0 7.387651 1.767640 0.728432 14 6 0 5.959859 2.247979 -1.159979 15 6 0 8.023774 2.993432 0.553179 16 1 0 7.693862 1.102727 1.527019 17 6 0 6.590319 3.478556 -1.318634 18 1 0 5.165112 1.951596 -1.834126 19 6 0 7.627029 3.857823 -0.466400 20 1 0 8.825843 3.277669 1.225181 21 1 0 6.279250 4.136579 -2.122396 22 1 0 8.120900 4.813570 -0.596793 23 6 0 6.496656 -1.038473 0.272646 24 6 0 7.646979 -1.275032 -0.490637 25 6 0 6.142020 -1.952164 1.273581 26 6 0 8.427044 -2.402811 -0.251472 27 1 0 7.926156 -0.572332 -1.266470 28 6 0 6.918631 -3.085519 1.495601 29 1 0 5.258404 -1.770885 1.873623 30 6 0 8.066365 -3.316635 0.738038 31 1 0 9.314252 -2.573003 -0.851112 32 1 0 6.631545 -3.783468 2.274160 33 1 0 8.672362 -4.196980 0.917132 34 6 0 0.023150 -0.295944 -0.161628 35 6 0 -1.920298 -1.046313 -0.503253 36 6 0 -2.122590 0.194400 0.070290 37 6 0 -5.486289 -0.686915 -0.321633 38 6 0 -7.650695 -1.282604 -0.593094 39 6 0 -7.617266 -0.012450 0.011023 40 1 0 -8.543067 -1.829092 -0.849195 41 6 0 -4.058187 -0.565888 -0.272610 42 6 0 -8.618336 0.888725 0.446674 43 1 0 -8.258440 1.815227 0.885132 44 6 0 -9.986592 0.761666 0.395930 45 6 0 -10.813078 1.807857 0.899863 46 6 0 -10.645050 -0.378878 -0.141911 47 7 0 -11.474521 2.663257 1.311701 48 7 0 -11.162978 -1.314709 -0.583190 49 7 0 -0.616415 -1.364592 -0.652801 50 7 0 -3.426712 0.509154 0.221184 51 6 0 -6.334221 -1.699192 -0.798685 52 1 0 -6.024531 -2.631214 -1.245373 53 7 0 -0.857314 0.684914 0.293387 54 1 0 -0.607207 1.573626 0.693749 55 7 0 -3.181109 -1.543111 -0.727829 56 1 0 -3.431926 -2.430383 -1.133936 57 7 0 -6.274218 0.311768 0.157795 58 1 0 -5.895719 1.158474 0.557980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972206 0.0235478 0.0222612 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9640355972 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000032 0.000122 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125834 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013433 0.000004409 0.000006048 2 6 0.000026327 0.000019248 0.000018343 3 6 0.000013535 -0.000016490 -0.000019076 4 6 -0.000031154 0.000009027 0.000002397 5 1 -0.000014434 -0.000002687 -0.000002360 6 6 0.000012269 0.000006321 -0.000001584 7 1 -0.000014191 0.000002666 0.000005334 8 6 -0.000036767 -0.000016676 -0.000000480 9 1 0.000009423 -0.000004599 0.000003170 10 1 0.000000458 0.000001590 -0.000001321 11 7 0.000072887 -0.000007892 -0.000009660 12 6 -0.000025900 -0.000031839 0.000006590 13 6 0.000017300 0.000000459 0.000004348 14 6 -0.000005633 0.000019863 -0.000017463 15 6 -0.000001159 0.000004460 0.000002026 16 1 -0.000002682 -0.000004149 0.000002089 17 6 0.000000389 -0.000005250 -0.000004764 18 1 0.000001506 -0.000006512 0.000000166 19 6 0.000007795 0.000010375 0.000003302 20 1 0.000004163 -0.000002013 0.000002998 21 1 -0.000002771 0.000001669 -0.000001919 22 1 0.000001829 0.000001227 -0.000000260 23 6 -0.000051057 0.000040714 0.000002816 24 6 0.000029990 0.000000065 -0.000000431 25 6 -0.000004817 -0.000022877 0.000015524 26 6 -0.000001019 -0.000001436 -0.000002935 27 1 -0.000004161 0.000001247 -0.000001437 28 6 0.000003881 0.000004871 0.000002620 29 1 0.000002213 0.000002675 0.000000998 30 6 0.000007631 -0.000015036 0.000000155 31 1 0.000003787 0.000000886 -0.000001660 32 1 -0.000004525 -0.000002911 0.000002799 33 1 0.000000502 -0.000002447 0.000002358 34 6 -0.000037902 -0.000031170 -0.000000493 35 6 -0.000060087 -0.000026912 -0.000012084 36 6 0.000020194 0.000036970 0.000004449 37 6 -0.000029383 0.000092507 0.000008576 38 6 0.000028917 -0.000005006 -0.000035874 39 6 -0.000075287 0.000008762 0.000021032 40 1 -0.000006093 -0.000002527 -0.000001450 41 6 -0.000008448 0.000157295 0.000029781 42 6 0.000015219 0.000002409 0.000001119 43 1 0.000005058 0.000004283 -0.000000909 44 6 -0.000018346 0.000002908 0.000005333 45 6 0.000029371 0.000040970 0.000001897 46 6 0.000005200 -0.000025898 -0.000005611 47 7 -0.000010337 -0.000020433 -0.000003645 48 7 0.000002170 0.000006260 -0.000002639 49 7 0.000037872 0.000030470 0.000002095 50 7 -0.000027877 -0.000104329 0.000007348 51 6 -0.000022887 -0.000049759 0.000007075 52 1 -0.000006416 -0.000003166 0.000000434 53 7 -0.000006405 -0.000027192 -0.000025551 54 1 -0.000001476 0.000012264 -0.000002417 55 7 0.000069101 -0.000036157 -0.000010225 56 1 0.000003955 -0.000010042 0.000008327 57 7 0.000079936 -0.000059122 -0.000022059 58 1 -0.000015103 0.000017657 0.000006762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157295 RMS 0.000025577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081082 RMS 0.000012382 Search for a local minimum. Step number 16 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 2.08D-07 DEPred=-3.19D-07 R=-6.51D-01 Trust test=-6.51D-01 RLast= 5.87D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00006 0.00466 0.00630 0.01417 0.01428 Eigenvalues --- 0.01506 0.01749 0.01811 0.01839 0.01862 Eigenvalues --- 0.01869 0.01885 0.01888 0.01897 0.01909 Eigenvalues --- 0.01920 0.01940 0.02021 0.02026 0.02045 Eigenvalues --- 0.02063 0.02092 0.02094 0.02095 0.02104 Eigenvalues --- 0.02114 0.02126 0.02135 0.02137 0.02146 Eigenvalues --- 0.02146 0.02152 0.02153 0.02157 0.02171 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02181 Eigenvalues --- 0.02182 0.02185 0.02189 0.02191 0.02192 Eigenvalues --- 0.02203 0.02217 0.02246 0.02350 0.02425 Eigenvalues --- 0.02427 0.02906 0.04224 0.04910 0.04913 Eigenvalues --- 0.05777 0.07455 0.11195 0.15232 0.15910 Eigenvalues --- 0.15989 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16012 0.16014 0.16020 Eigenvalues --- 0.16034 0.17153 0.19586 0.21313 0.21801 Eigenvalues --- 0.22000 0.22001 0.22033 0.22350 0.22677 Eigenvalues --- 0.22872 0.22995 0.23421 0.23506 0.23701 Eigenvalues --- 0.23963 0.24014 0.24372 0.24523 0.24960 Eigenvalues --- 0.24999 0.25000 0.25001 0.25004 0.25029 Eigenvalues --- 0.25152 0.25174 0.26773 0.28314 0.32542 Eigenvalues --- 0.35241 0.35467 0.35479 0.35483 0.35483 Eigenvalues --- 0.35542 0.35556 0.35580 0.35598 0.35607 Eigenvalues --- 0.35609 0.35645 0.35695 0.35703 0.35784 Eigenvalues --- 0.36126 0.36425 0.38142 0.39118 0.40252 Eigenvalues --- 0.40681 0.41191 0.41385 0.41455 0.41574 Eigenvalues --- 0.41803 0.41903 0.41941 0.42008 0.42164 Eigenvalues --- 0.42241 0.42253 0.43234 0.43297 0.43967 Eigenvalues --- 0.44772 0.44955 0.45097 0.45598 0.45825 Eigenvalues --- 0.45849 0.46058 0.46152 0.46238 0.46395 Eigenvalues --- 0.46620 0.46686 0.46760 0.46771 0.47098 Eigenvalues --- 0.47107 0.47334 0.48111 0.48942 0.49834 Eigenvalues --- 0.50846 0.52899 0.53453 0.54704 0.57035 Eigenvalues --- 0.65094 1.29973 1.31660 Eigenvalue 1 is 5.53D-05 Eigenvector: D10 D12 D9 D11 D110 1 -0.45948 -0.45210 -0.45083 -0.44346 0.20959 D108 D94 D92 D2 D4 1 0.19602 -0.19338 -0.18567 -0.08012 -0.07287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.25676862D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17860 2.48129 -6.16342 7.74991 -3.24638 Iteration 1 RMS(Cart)= 0.02734777 RMS(Int)= 0.00019273 Iteration 2 RMS(Cart)= 0.00034260 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00001 0.00005 -0.00001 0.00004 2.65327 R2 2.65676 0.00002 0.00009 -0.00001 0.00008 2.65684 R3 2.75080 0.00003 0.00020 -0.00002 0.00018 2.75098 R4 2.62074 -0.00001 0.00005 -0.00002 0.00002 2.62076 R5 2.05029 0.00000 -0.00003 0.00002 -0.00002 2.05028 R6 2.61545 0.00001 0.00000 0.00001 0.00001 2.61546 R7 2.04564 0.00000 -0.00002 -0.00001 -0.00002 2.04562 R8 2.65371 0.00002 -0.00011 0.00002 -0.00009 2.65362 R9 2.04565 0.00000 0.00001 0.00000 0.00001 2.04565 R10 2.65769 0.00000 -0.00009 -0.00002 -0.00012 2.65757 R11 2.04620 0.00000 0.00001 0.00001 0.00002 2.04622 R12 2.66522 0.00005 0.00033 -0.00002 0.00031 2.66553 R13 2.69285 -0.00001 -0.00010 -0.00001 -0.00011 2.69273 R14 2.69340 -0.00002 -0.00020 0.00001 -0.00020 2.69320 R15 2.64674 0.00002 0.00004 0.00000 0.00004 2.64679 R16 2.64765 0.00002 0.00004 0.00000 0.00005 2.64770 R17 2.63068 0.00001 0.00003 -0.00001 0.00002 2.63070 R18 2.04721 0.00000 0.00001 0.00000 0.00001 2.04721 R19 2.63003 0.00001 0.00000 -0.00001 0.00000 2.63002 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63488 0.00001 0.00002 -0.00001 0.00001 2.63489 R22 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R23 2.63542 0.00001 0.00003 -0.00001 0.00002 2.63544 R24 2.04910 0.00000 0.00000 0.00000 0.00001 2.04911 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64683 0.00003 0.00012 -0.00001 0.00011 2.64694 R27 2.64728 0.00002 0.00004 0.00000 0.00004 2.64733 R28 2.63045 0.00001 0.00001 0.00000 0.00001 2.63046 R29 2.04723 0.00000 0.00001 0.00000 0.00001 2.04724 R30 2.62999 0.00001 0.00000 -0.00001 -0.00001 2.62998 R31 2.04727 0.00000 0.00001 0.00000 0.00000 2.04728 R32 2.63499 0.00001 0.00003 -0.00001 0.00002 2.63501 R33 2.04900 0.00000 0.00001 0.00000 0.00001 2.04901 R34 2.63521 0.00001 -0.00001 0.00000 -0.00001 2.63520 R35 2.04903 0.00000 0.00001 0.00000 0.00001 2.04904 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52991 -0.00003 0.00000 -0.00002 -0.00002 2.52989 R38 2.63503 0.00000 0.00000 0.00000 0.00002 2.63504 R39 2.61114 0.00001 0.00003 0.00000 0.00002 2.61115 R40 2.55202 0.00003 -0.00003 0.00001 -0.00004 2.55198 R41 2.59580 -0.00004 -0.00007 -0.00001 -0.00009 2.59572 R42 2.55118 0.00001 0.00001 0.00001 0.00002 2.55121 R43 2.59884 -0.00002 -0.00011 -0.00001 -0.00010 2.59874 R44 2.70998 0.00002 0.00002 0.00000 0.00002 2.71000 R45 2.65321 0.00005 0.00009 0.00001 0.00010 2.65331 R46 2.56895 -0.00005 -0.00007 -0.00005 -0.00012 2.56883 R47 2.65865 0.00002 0.00004 -0.00002 0.00003 2.65868 R48 2.03579 0.00001 0.00002 0.00000 0.00002 2.03581 R49 2.63813 -0.00001 -0.00003 0.00000 -0.00003 2.63810 R50 2.67518 -0.00002 -0.00004 0.00000 -0.00003 2.67515 R51 2.62559 0.00003 0.00009 0.00002 0.00012 2.62571 R52 2.53414 -0.00008 -0.00012 -0.00006 -0.00018 2.53397 R53 2.62628 0.00008 0.00016 0.00007 0.00023 2.62651 R54 2.05292 0.00000 -0.00001 -0.00001 -0.00001 2.05291 R55 2.59852 -0.00001 -0.00001 0.00000 -0.00001 2.59851 R56 2.69347 0.00000 -0.00001 0.00002 0.00000 2.69347 R57 2.68825 0.00002 0.00003 -0.00001 0.00002 2.68827 R58 2.18656 -0.00001 0.00001 -0.00001 0.00000 2.18655 R59 2.18650 0.00000 0.00001 -0.00001 0.00000 2.18650 R60 2.03889 0.00000 -0.00002 0.00000 -0.00002 2.03887 R61 1.90164 0.00001 -0.00006 0.00000 -0.00006 1.90158 R62 1.90392 0.00000 0.00000 -0.00001 -0.00001 1.90391 R63 1.90883 0.00001 0.00002 -0.00002 0.00000 1.90883 A1 2.05400 0.00001 -0.00006 0.00000 -0.00006 2.05395 A2 2.14379 -0.00001 0.00039 -0.00001 0.00037 2.14417 A3 2.08539 0.00000 -0.00033 0.00001 -0.00031 2.08507 A4 2.11831 -0.00001 0.00003 -0.00001 0.00002 2.11833 A5 2.11070 -0.00001 0.00036 -0.00001 0.00034 2.11105 A6 2.05400 0.00002 -0.00031 0.00001 -0.00030 2.05370 A7 2.11539 0.00000 -0.00001 0.00001 0.00000 2.11539 A8 2.07152 -0.00001 -0.00009 -0.00001 -0.00010 2.07143 A9 2.09618 0.00002 0.00010 0.00000 0.00010 2.09629 A10 2.10665 0.00001 -0.00005 0.00001 -0.00004 2.10662 A11 2.08837 0.00001 0.00009 0.00000 0.00008 2.08845 A12 2.08816 -0.00001 -0.00003 -0.00001 -0.00004 2.08812 A13 2.11019 0.00000 0.00000 -0.00001 -0.00001 2.11017 A14 2.08761 0.00000 0.00009 0.00000 0.00008 2.08769 A15 2.08538 0.00000 -0.00008 0.00001 -0.00007 2.08531 A16 2.06179 0.00000 0.00009 -0.00001 0.00008 2.06188 A17 2.11023 -0.00001 0.00009 0.00000 0.00008 2.11031 A18 2.11116 0.00001 -0.00017 0.00001 -0.00017 2.11099 A19 2.10083 -0.00001 -0.00014 -0.00001 -0.00015 2.10068 A20 2.10127 0.00001 -0.00030 -0.00004 -0.00033 2.10094 A21 2.08100 0.00000 0.00042 0.00005 0.00047 2.08147 A22 2.10122 0.00000 0.00015 0.00002 0.00017 2.10139 A23 2.10266 0.00000 -0.00012 -0.00001 -0.00013 2.10253 A24 2.07928 -0.00001 -0.00003 -0.00001 -0.00004 2.07924 A25 2.09864 0.00000 0.00000 0.00000 0.00000 2.09863 A26 2.08543 -0.00001 0.00002 0.00000 0.00002 2.08545 A27 2.09912 0.00000 -0.00002 0.00000 -0.00002 2.09910 A28 2.09901 0.00000 0.00002 0.00000 0.00003 2.09904 A29 2.08606 -0.00001 -0.00002 -0.00001 -0.00003 2.08603 A30 2.09811 0.00000 0.00000 0.00001 0.00001 2.09812 A31 2.10356 0.00000 0.00003 0.00001 0.00003 2.10359 A32 2.08382 0.00000 -0.00003 -0.00001 -0.00004 2.08379 A33 2.09574 0.00000 0.00001 0.00000 0.00001 2.09574 A34 2.10313 0.00000 0.00001 0.00000 0.00001 2.10314 A35 2.08416 0.00000 -0.00002 -0.00001 -0.00002 2.08414 A36 2.09577 0.00000 0.00001 0.00000 0.00001 2.09579 A37 2.08264 0.00000 -0.00003 0.00000 -0.00003 2.08261 A38 2.10025 0.00000 0.00000 0.00000 0.00001 2.10026 A39 2.10029 0.00000 0.00002 0.00000 0.00002 2.10032 A40 2.10019 -0.00001 0.00016 0.00001 0.00018 2.10037 A41 2.10337 0.00002 -0.00005 -0.00002 -0.00007 2.10330 A42 2.07959 -0.00001 -0.00011 0.00001 -0.00010 2.07949 A43 2.09839 0.00001 0.00000 -0.00001 0.00000 2.09838 A44 2.08559 -0.00001 0.00000 0.00000 0.00000 2.08559 A45 2.09920 0.00000 0.00000 0.00001 0.00000 2.09921 A46 2.09886 0.00000 0.00009 -0.00001 0.00009 2.09894 A47 2.08642 0.00000 0.00011 -0.00002 0.00009 2.08651 A48 2.09791 0.00000 -0.00020 0.00002 -0.00018 2.09773 A49 2.10360 0.00000 0.00006 0.00000 0.00006 2.10366 A50 2.08369 0.00000 -0.00006 -0.00001 -0.00007 2.08362 A51 2.09582 0.00000 0.00000 0.00000 0.00000 2.09583 A52 2.10317 0.00001 0.00001 0.00000 0.00000 2.10317 A53 2.08402 -0.00001 -0.00002 0.00000 -0.00002 2.08400 A54 2.09590 0.00000 0.00001 0.00000 0.00001 2.09592 A55 2.08265 0.00000 -0.00005 0.00000 -0.00005 2.08260 A56 2.10022 0.00000 -0.00001 0.00000 -0.00001 2.10021 A57 2.10031 0.00000 0.00006 0.00000 0.00006 2.10037 A58 2.17192 0.00001 -0.00023 0.00002 -0.00023 2.17169 A59 2.15114 -0.00001 0.00038 -0.00002 0.00034 2.15148 A60 1.96013 0.00000 -0.00014 0.00000 -0.00011 1.96001 A61 1.98116 -0.00001 -0.00008 -0.00003 -0.00011 1.98104 A62 1.83199 0.00000 0.00002 0.00001 0.00004 1.83203 A63 2.47004 0.00001 0.00006 0.00002 0.00008 2.47011 A64 1.97922 0.00000 -0.00001 -0.00002 -0.00004 1.97919 A65 1.82648 -0.00001 0.00000 0.00002 0.00005 1.82653 A66 2.47748 0.00001 0.00001 0.00000 -0.00001 2.47746 A67 2.31025 -0.00002 -0.00016 -0.00007 -0.00023 2.31002 A68 2.09802 0.00002 0.00015 0.00007 0.00022 2.09825 A69 1.87491 0.00000 0.00001 0.00000 0.00001 1.87492 A70 2.18920 0.00000 -0.00005 0.00003 -0.00002 2.18918 A71 1.88623 0.00000 -0.00001 0.00000 -0.00001 1.88623 A72 2.20775 0.00000 0.00006 -0.00003 0.00002 2.20778 A73 2.33235 0.00002 0.00013 0.00001 0.00014 2.33250 A74 1.85355 -0.00001 0.00000 -0.00001 -0.00002 1.85353 A75 2.09728 -0.00001 -0.00013 0.00000 -0.00013 2.09716 A76 2.15218 0.00003 0.00018 0.00009 0.00027 2.15245 A77 2.16269 -0.00002 -0.00017 -0.00006 -0.00024 2.16246 A78 1.96831 -0.00001 -0.00001 -0.00002 -0.00003 1.96828 A79 2.01844 0.00001 -0.00006 0.00003 -0.00003 2.01841 A80 2.25681 -0.00002 -0.00003 -0.00002 -0.00004 2.25677 A81 2.00793 0.00001 0.00009 -0.00001 0.00008 2.00800 A82 2.08991 0.00000 -0.00002 0.00001 -0.00001 2.08990 A83 2.15149 -0.00002 -0.00010 0.00003 -0.00007 2.15143 A84 2.04178 0.00002 0.00012 -0.00004 0.00008 2.04186 A85 1.80543 0.00000 0.00012 0.00002 0.00013 1.80556 A86 1.79961 0.00002 0.00002 0.00004 0.00007 1.79967 A87 1.88003 0.00000 0.00001 0.00000 0.00001 1.88004 A88 2.20202 0.00001 0.00000 0.00003 0.00003 2.20205 A89 2.20114 0.00000 -0.00001 -0.00002 -0.00003 2.20110 A90 1.85158 0.00001 0.00011 -0.00001 0.00004 1.85162 A91 2.20697 0.00000 0.00041 0.00000 0.00028 2.20725 A92 2.22459 -0.00001 -0.00014 -0.00001 -0.00028 2.22431 A93 1.84564 0.00000 -0.00003 -0.00001 -0.00003 1.84561 A94 2.23052 0.00000 0.00004 0.00001 0.00005 2.23057 A95 2.20701 0.00001 -0.00001 0.00000 -0.00001 2.20700 A96 1.93006 0.00001 0.00000 0.00001 0.00001 1.93007 A97 2.13925 0.00002 0.00016 0.00009 0.00024 2.13950 A98 2.21388 -0.00002 -0.00015 -0.00010 -0.00025 2.21362 A99 3.13165 0.00005 0.00084 -0.00026 0.00058 3.13224 A100 3.12448 0.00000 0.00005 -0.00008 -0.00003 3.12445 A101 3.14322 0.00001 0.00021 -0.00005 0.00015 3.14337 A102 3.14143 0.00001 0.00019 -0.00006 0.00014 3.14157 D1 -0.00470 0.00000 -0.00190 0.00022 -0.00168 -0.00638 D2 -3.12610 0.00000 -0.00625 0.00075 -0.00550 -3.13160 D3 3.13525 0.00000 -0.00147 0.00019 -0.00128 3.13397 D4 0.01385 0.00000 -0.00582 0.00072 -0.00510 0.00875 D5 -0.00268 0.00000 0.00169 -0.00019 0.00150 -0.00119 D6 -3.12969 0.00000 0.00099 -0.00012 0.00087 -3.12882 D7 3.14049 0.00000 0.00127 -0.00017 0.00110 -3.14159 D8 0.01348 0.00000 0.00057 -0.00009 0.00048 0.01396 D9 -3.11850 0.00000 -0.03532 0.00405 -0.03127 3.13342 D10 0.01984 0.00000 -0.03588 0.00415 -0.03173 -0.01189 D11 0.02142 0.00000 -0.03488 0.00402 -0.03085 -0.00943 D12 -3.12342 0.00000 -0.03544 0.00412 -0.03132 3.12845 D13 0.00789 0.00000 0.00061 -0.00006 0.00055 0.00844 D14 -3.12897 0.00000 -0.00071 0.00006 -0.00065 -3.12962 D15 3.12993 0.00000 0.00483 -0.00057 0.00425 3.13418 D16 -0.00694 0.00000 0.00351 -0.00045 0.00305 -0.00388 D17 0.00695 0.00000 -0.00019 0.00001 -0.00018 0.00677 D18 -3.13049 0.00000 -0.00082 0.00006 -0.00077 -3.13126 D19 3.13375 0.00000 0.00052 -0.00006 0.00046 3.13421 D20 -0.00368 0.00000 -0.00012 -0.00001 -0.00013 -0.00382 D21 -0.00357 0.00000 0.00093 -0.00013 0.00080 -0.00277 D22 3.13926 0.00000 0.00047 -0.00005 0.00042 3.13968 D23 3.13330 0.00000 0.00225 -0.00025 0.00200 3.13530 D24 -0.00706 0.00000 0.00179 -0.00017 0.00162 -0.00544 D25 -0.00376 0.00000 -0.00114 0.00015 -0.00099 -0.00474 D26 3.13660 0.00000 -0.00068 0.00007 -0.00061 3.13599 D27 3.13369 0.00000 -0.00050 0.00010 -0.00040 3.13329 D28 -0.00915 0.00000 -0.00004 0.00003 -0.00002 -0.00916 D29 -0.61366 -0.00001 -0.00192 -0.00011 -0.00203 -0.61569 D30 2.51429 -0.00001 -0.00350 -0.00009 -0.00359 2.51070 D31 2.52920 -0.00001 -0.00240 -0.00003 -0.00242 2.52678 D32 -0.62603 -0.00001 -0.00397 -0.00001 -0.00398 -0.63001 D33 2.34851 0.00000 -0.00010 0.00034 0.00024 2.34875 D34 -0.80153 0.00000 -0.00012 0.00040 0.00028 -0.80125 D35 -0.77960 0.00000 0.00147 0.00032 0.00179 -0.77782 D36 2.35355 0.00000 0.00145 0.00038 0.00183 2.35538 D37 2.37111 0.00001 0.00129 0.00011 0.00139 2.37250 D38 -0.77941 0.00000 0.00125 0.00019 0.00144 -0.77797 D39 -0.78397 0.00000 -0.00028 0.00012 -0.00015 -0.78413 D40 2.34870 0.00000 -0.00032 0.00021 -0.00011 2.34859 D41 3.13100 0.00000 0.00012 0.00004 0.00016 3.13116 D42 -0.00741 0.00000 0.00007 0.00003 0.00010 -0.00731 D43 -0.00226 0.00000 0.00013 -0.00002 0.00012 -0.00215 D44 -3.14068 0.00000 0.00009 -0.00003 0.00006 -3.14062 D45 3.13891 0.00000 -0.00014 -0.00004 -0.00018 3.13873 D46 -0.00419 0.00000 -0.00011 -0.00005 -0.00016 -0.00435 D47 -0.01102 0.00000 -0.00016 0.00002 -0.00014 -0.01116 D48 3.12906 0.00000 -0.00012 0.00001 -0.00011 3.12895 D49 0.01196 0.00000 -0.00002 0.00000 -0.00002 0.01194 D50 3.14119 0.00000 -0.00004 0.00001 -0.00003 3.14116 D51 -3.13284 0.00000 0.00003 0.00001 0.00004 -3.13280 D52 -0.00360 0.00000 0.00000 0.00002 0.00003 -0.00358 D53 0.01479 0.00000 0.00007 -0.00001 0.00006 0.01485 D54 3.13962 0.00000 0.00012 0.00000 0.00012 3.13975 D55 -3.12528 0.00000 0.00004 0.00000 0.00004 -3.12524 D56 -0.00045 0.00000 0.00009 0.00001 0.00010 -0.00035 D57 -0.00827 0.00000 -0.00007 0.00001 -0.00006 -0.00833 D58 3.13597 0.00000 -0.00007 0.00000 -0.00006 3.13590 D59 -3.13742 0.00000 -0.00005 0.00000 -0.00005 -3.13746 D60 0.00681 0.00000 -0.00005 0.00000 -0.00005 0.00676 D61 -0.00510 0.00000 0.00004 -0.00001 0.00004 -0.00506 D62 3.13385 0.00000 0.00004 0.00000 0.00004 3.13389 D63 -3.12982 0.00000 -0.00001 -0.00002 -0.00003 -3.12984 D64 0.00913 0.00000 -0.00001 -0.00001 -0.00002 0.00911 D65 3.12943 0.00000 0.00006 0.00004 0.00011 3.12954 D66 -0.00932 0.00000 -0.00009 0.00004 -0.00005 -0.00937 D67 -0.00336 0.00000 0.00010 -0.00004 0.00006 -0.00330 D68 3.14107 0.00000 -0.00005 -0.00004 -0.00010 3.14098 D69 3.14037 0.00000 -0.00003 -0.00005 -0.00008 3.14030 D70 -0.00059 0.00000 -0.00022 -0.00004 -0.00025 -0.00085 D71 -0.01004 0.00000 -0.00006 0.00004 -0.00003 -0.01007 D72 3.13218 0.00000 -0.00025 0.00004 -0.00020 3.13198 D73 0.01250 0.00000 -0.00005 0.00001 -0.00004 0.01246 D74 3.14065 0.00000 -0.00008 0.00002 -0.00006 3.14058 D75 -3.13195 0.00000 0.00010 0.00002 0.00012 -3.13184 D76 -0.00380 0.00000 0.00007 0.00002 0.00009 -0.00371 D77 0.01447 0.00000 -0.00002 -0.00001 -0.00003 0.01445 D78 3.14131 0.00000 0.00001 0.00001 0.00002 3.14133 D79 -3.12775 0.00000 0.00017 -0.00002 0.00015 -3.12760 D80 -0.00091 0.00000 0.00020 0.00000 0.00020 -0.00071 D81 -0.00814 0.00000 -0.00003 0.00001 -0.00001 -0.00815 D82 3.13448 0.00000 -0.00003 0.00000 -0.00003 3.13444 D83 -3.13619 0.00000 0.00000 0.00001 0.00001 -3.13618 D84 0.00642 0.00000 0.00000 -0.00001 -0.00001 0.00641 D85 -0.00534 0.00000 0.00007 -0.00002 0.00005 -0.00530 D86 3.13523 0.00000 0.00007 0.00000 0.00007 3.13530 D87 -3.13208 0.00000 0.00003 -0.00003 0.00000 -3.13208 D88 0.00849 0.00000 0.00004 -0.00002 0.00002 0.00851 D89 3.13935 0.00000 -0.00124 0.00003 -0.00121 3.13815 D90 0.00070 0.00000 -0.00073 -0.00006 -0.00079 -0.00009 D91 -3.13899 0.00000 0.00193 -0.00014 0.00179 -3.13719 D92 0.01290 0.00000 -0.01505 0.00203 -0.01303 -0.00013 D93 -0.00029 0.00001 0.00143 -0.00005 0.00138 0.00109 D94 -3.13159 0.00000 -0.01555 0.00212 -0.01344 3.13815 D95 -3.13941 0.00000 0.00042 -0.00004 0.00038 -3.13904 D96 0.00072 0.00000 0.00111 -0.00018 0.00093 0.00165 D97 0.00048 0.00000 0.00054 -0.00013 0.00041 0.00089 D98 3.14061 0.00000 0.00124 -0.00027 0.00097 3.14158 D99 -0.00088 0.00000 -0.00025 0.00015 -0.00011 -0.00098 D100 -3.13983 0.00000 -0.00045 0.00029 -0.00016 -3.13999 D101 -0.00052 0.00001 -0.00050 0.00049 -0.00002 -0.00053 D102 -3.13868 0.00000 -0.00118 0.00021 -0.00097 -3.13965 D103 3.13857 0.00001 -0.00032 0.00035 0.00004 3.13860 D104 0.00041 0.00000 -0.00100 0.00008 -0.00092 -0.00051 D105 -0.00021 -0.00001 -0.00033 -0.00030 -0.00063 -0.00084 D106 -3.13952 -0.00001 -0.00143 -0.00007 -0.00150 -3.14102 D107 -0.00024 -0.00001 -0.00145 0.00013 -0.00132 -0.00156 D108 3.13092 0.00000 0.01577 -0.00207 0.01370 -3.13857 D109 3.13917 -0.00001 -0.00041 -0.00008 -0.00049 3.13869 D110 -0.01285 0.00000 0.01681 -0.00228 0.01453 0.00168 D111 3.12994 0.00001 0.00087 -0.00035 0.00052 3.13046 D112 -0.01218 0.00000 0.00085 -0.00078 0.00007 -0.01210 D113 -0.01086 0.00000 0.00053 -0.00029 0.00024 -0.01062 D114 3.13021 -0.00001 0.00051 -0.00072 -0.00020 3.13000 D115 -3.14106 0.00000 -0.00006 0.00001 -0.00005 -3.14111 D116 -0.00090 0.00000 -0.00018 -0.00003 -0.00021 -0.00111 D117 -0.00018 0.00001 0.00024 -0.00005 0.00020 0.00002 D118 3.13997 0.00000 0.00012 -0.00009 0.00004 3.14001 D119 3.14114 0.00000 0.00017 -0.00003 0.00014 3.14128 D120 0.00005 0.00000 0.00053 -0.00005 0.00048 0.00053 D121 0.00016 0.00000 -0.00009 0.00002 -0.00007 0.00009 D122 -3.14093 0.00000 0.00027 0.00000 0.00027 -3.14066 D123 0.00226 0.00000 -0.00005 0.00006 0.00001 0.00227 D124 -3.14049 0.00000 -0.00004 0.00003 -0.00001 -3.14050 D125 -3.14047 0.00000 0.00024 -0.00002 0.00022 -3.14025 D126 -0.00004 0.00001 0.00025 -0.00005 0.00020 0.00016 D127 0.00013 -0.00001 -0.00030 0.00006 -0.00024 -0.00011 D128 -3.14002 -0.00001 -0.00019 0.00010 -0.00009 -3.14011 D129 3.14057 0.00000 -0.00001 -0.00002 -0.00003 3.14054 D130 0.00042 0.00000 0.00011 0.00002 0.00012 0.00054 D131 3.14151 0.00000 0.00036 -0.00005 0.00030 -3.14137 D132 0.00028 0.00000 0.00047 -0.00006 0.00041 0.00069 D133 0.00121 0.00000 0.00035 -0.00002 0.00033 0.00154 D134 -3.14002 0.00000 0.00047 -0.00003 0.00043 -3.13959 D135 -0.00008 0.00000 -0.00010 0.00002 -0.00008 -0.00015 D136 3.14098 0.00000 -0.00047 0.00004 -0.00044 3.14055 D137 3.14054 0.00000 -0.00009 0.00000 -0.00010 3.14045 D138 -0.00158 0.00000 -0.00047 0.00002 -0.00045 -0.00204 D139 3.14098 0.00001 -0.00003 0.00024 0.00021 3.14119 D140 -0.00014 0.00002 -0.00001 0.00062 0.00061 0.00047 D141 -3.14069 -0.00001 0.00036 -0.00034 0.00002 -3.14067 D142 -0.00246 0.00000 0.00103 -0.00007 0.00096 -0.00151 D143 0.00043 -0.00002 0.00034 -0.00072 -0.00039 0.00005 D144 3.13865 -0.00001 0.00101 -0.00046 0.00055 3.13921 D145 3.14119 0.00000 0.00002 -0.00002 0.00001 3.14120 D146 -0.00007 0.00000 0.00005 -0.00001 0.00004 -0.00003 D147 -0.00004 0.00000 0.00014 -0.00003 0.00012 0.00007 D148 -3.14131 0.00000 0.00017 -0.00002 0.00015 -3.14116 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.159740 0.001800 NO RMS Displacement 0.027408 0.001200 NO Predicted change in Energy=-1.111290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471396 -0.152853 -0.110212 2 6 0 2.108207 0.974304 0.433238 3 6 0 2.284740 -1.186979 -0.605918 4 6 0 3.490930 1.065788 0.488488 5 1 0 1.532102 1.799226 0.839125 6 6 0 3.665165 -1.097381 -0.561530 7 1 0 1.810794 -2.058314 -1.039444 8 6 0 4.298396 0.030793 -0.010170 9 1 0 3.952788 1.942853 0.923552 10 1 0 4.266883 -1.904899 -0.959438 11 7 0 5.705144 0.120176 0.041668 12 6 0 6.353879 1.376805 -0.132857 13 6 0 7.390336 1.764674 0.725656 14 6 0 5.970545 2.236052 -1.171047 15 6 0 8.030208 2.987669 0.544520 16 1 0 7.692014 1.104348 1.529760 17 6 0 6.604696 3.463952 -1.335604 18 1 0 5.177497 1.937168 -1.846088 19 6 0 7.639310 3.846290 -0.482177 20 1 0 8.830610 3.274315 1.217496 21 1 0 6.298131 4.117400 -2.144814 22 1 0 8.136056 4.799917 -0.617106 23 6 0 6.492517 -1.042029 0.287550 24 6 0 7.646129 -1.287984 -0.467863 25 6 0 6.129826 -1.947088 1.293462 26 6 0 8.421298 -2.416404 -0.216103 27 1 0 7.931567 -0.592106 -1.247564 28 6 0 6.901648 -3.081166 1.528108 29 1 0 5.243785 -1.758573 1.887675 30 6 0 8.052568 -3.321634 0.778342 31 1 0 9.311065 -2.593889 -0.809822 32 1 0 6.608243 -3.772303 2.310388 33 1 0 8.654814 -4.202520 0.967175 34 6 0 0.023298 -0.286729 -0.175924 35 6 0 -1.920333 -1.028447 -0.535440 36 6 0 -2.122366 0.196366 0.071425 37 6 0 -5.486227 -0.675385 -0.340632 38 6 0 -7.650466 -1.265238 -0.626108 39 6 0 -7.617409 -0.011853 0.012125 40 1 0 -8.542691 -1.805304 -0.896015 41 6 0 -4.058129 -0.554974 -0.289726 42 6 0 -8.618580 0.876516 0.473055 43 1 0 -8.258782 1.791180 0.935763 44 6 0 -9.986793 0.749699 0.420708 45 6 0 -10.813452 1.781341 0.953531 46 6 0 -10.644954 -0.376670 -0.146591 47 7 0 -11.475561 2.624446 1.388970 48 7 0 -11.162602 -1.300845 -0.612101 49 7 0 -0.616501 -1.342050 -0.694796 50 7 0 -3.426437 0.506301 0.232499 51 6 0 -6.333886 -1.675171 -0.843940 52 1 0 -6.023956 -2.594584 -1.315853 53 7 0 -0.857072 0.681703 0.305173 54 1 0 -0.607100 1.554814 0.738507 55 7 0 -3.181180 -1.519435 -0.771987 56 1 0 -3.432195 -2.395208 -1.202202 57 7 0 -6.274399 0.309340 0.166299 58 1 0 -5.896376 1.145450 0.588603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971561 0.0235339 0.0222737 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9283516844 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.53D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000867 0.000060 0.000181 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125783 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028460 0.000007233 0.000003352 2 6 -0.000011063 0.000036589 0.000019422 3 6 -0.000000318 -0.000010587 -0.000000888 4 6 0.000003228 -0.000014880 -0.000004492 5 1 -0.000053399 -0.000012666 -0.000014644 6 6 0.000009073 -0.000002078 -0.000004593 7 1 -0.000008378 -0.000002858 0.000001975 8 6 -0.000009835 -0.000000183 0.000002148 9 1 0.000005439 -0.000001475 0.000001263 10 1 0.000003429 -0.000000492 0.000001399 11 7 0.000020656 0.000005416 -0.000009460 12 6 -0.000009736 -0.000020805 0.000005559 13 6 0.000010694 0.000003180 0.000002660 14 6 -0.000003369 0.000012384 -0.000008313 15 6 -0.000001864 0.000002066 0.000000052 16 1 -0.000002284 -0.000001975 0.000000915 17 6 0.000000631 -0.000004577 -0.000000403 18 1 0.000000487 -0.000003578 0.000000586 19 6 0.000004153 0.000002388 0.000000180 20 1 0.000001971 -0.000001121 0.000000814 21 1 -0.000000165 -0.000000136 -0.000001831 22 1 0.000001102 -0.000000505 -0.000000902 23 6 -0.000012164 0.000008664 0.000006913 24 6 0.000000852 0.000000744 0.000001564 25 6 -0.000003416 -0.000010377 0.000011712 26 6 -0.000000384 -0.000002211 -0.000003333 27 1 -0.000000692 0.000000030 -0.000000945 28 6 0.000006413 -0.000003839 0.000000545 29 1 -0.000002937 0.000002202 -0.000001901 30 6 0.000002146 0.000001644 -0.000002295 31 1 0.000001904 -0.000001525 0.000001142 32 1 -0.000001936 -0.000001596 0.000002011 33 1 -0.000000204 -0.000001536 0.000003149 34 6 -0.000034243 -0.000010921 -0.000025678 35 6 -0.000037814 -0.000007173 0.000005942 36 6 -0.000006104 0.000019600 0.000002929 37 6 -0.000011564 0.000019999 0.000023016 38 6 0.000018341 -0.000015653 -0.000005053 39 6 -0.000025142 0.000011591 -0.000003722 40 1 -0.000000871 0.000001869 0.000006181 41 6 0.000013787 0.000024306 0.000054344 42 6 0.000005430 -0.000002728 -0.000006589 43 1 0.000003005 0.000002980 -0.000002017 44 6 -0.000002656 0.000014308 0.000004911 45 6 -0.000006425 0.000002417 -0.000000163 46 6 -0.000000861 -0.000005364 -0.000003386 47 7 0.000005358 -0.000002409 -0.000004206 48 7 0.000004462 0.000004888 0.000001317 49 7 0.000040696 -0.000009111 0.000009139 50 7 -0.000015282 -0.000002962 -0.000046469 51 6 -0.000016306 -0.000002646 -0.000004435 52 1 -0.000000533 -0.000005700 -0.000004199 53 7 0.000016754 -0.000042655 0.000009741 54 1 0.000032444 0.000030123 0.000014921 55 7 0.000012780 0.000014625 -0.000025505 56 1 0.000005488 -0.000005575 -0.000002467 57 7 0.000019413 -0.000028766 -0.000012372 58 1 0.000001349 0.000011420 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054344 RMS 0.000013357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102593 RMS 0.000013827 Search for a local minimum. Step number 17 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 5.01D-07 DEPred=-1.11D-06 R=-4.51D-01 Trust test=-4.51D-01 RLast= 6.96D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00008 0.00382 0.00638 0.01426 0.01433 Eigenvalues --- 0.01499 0.01749 0.01810 0.01829 0.01862 Eigenvalues --- 0.01871 0.01886 0.01887 0.01891 0.01907 Eigenvalues --- 0.01917 0.01937 0.02019 0.02026 0.02042 Eigenvalues --- 0.02064 0.02087 0.02094 0.02095 0.02099 Eigenvalues --- 0.02107 0.02114 0.02135 0.02136 0.02144 Eigenvalues --- 0.02146 0.02147 0.02152 0.02155 0.02164 Eigenvalues --- 0.02171 0.02171 0.02172 0.02175 0.02181 Eigenvalues --- 0.02181 0.02185 0.02189 0.02191 0.02192 Eigenvalues --- 0.02195 0.02204 0.02241 0.02269 0.02424 Eigenvalues --- 0.02426 0.02630 0.04236 0.04910 0.04914 Eigenvalues --- 0.05774 0.07310 0.12671 0.15151 0.15906 Eigenvalues --- 0.15965 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16014 0.16022 0.16025 Eigenvalues --- 0.16059 0.16131 0.20522 0.21600 0.21811 Eigenvalues --- 0.21997 0.22000 0.22052 0.22264 0.22707 Eigenvalues --- 0.22880 0.23018 0.23202 0.23492 0.23718 Eigenvalues --- 0.23942 0.24031 0.24375 0.24520 0.24942 Eigenvalues --- 0.24992 0.24999 0.25000 0.25005 0.25021 Eigenvalues --- 0.25114 0.25393 0.26877 0.28166 0.31017 Eigenvalues --- 0.35260 0.35467 0.35479 0.35483 0.35483 Eigenvalues --- 0.35539 0.35556 0.35588 0.35599 0.35607 Eigenvalues --- 0.35609 0.35632 0.35696 0.35716 0.35742 Eigenvalues --- 0.36138 0.36434 0.37909 0.39299 0.40067 Eigenvalues --- 0.40613 0.41022 0.41387 0.41461 0.41665 Eigenvalues --- 0.41803 0.41912 0.41972 0.42037 0.42163 Eigenvalues --- 0.42239 0.42261 0.43161 0.43286 0.43894 Eigenvalues --- 0.44624 0.44985 0.45079 0.45692 0.45819 Eigenvalues --- 0.45883 0.46021 0.46152 0.46278 0.46479 Eigenvalues --- 0.46644 0.46734 0.46752 0.46786 0.46948 Eigenvalues --- 0.47108 0.47174 0.48121 0.49326 0.50049 Eigenvalues --- 0.50845 0.50954 0.53003 0.53905 0.55481 Eigenvalues --- 0.59852 1.29963 1.30386 Eigenvalue 1 is 7.78D-05 Eigenvector: D10 D12 D9 D11 D110 1 -0.45701 -0.44929 -0.44797 -0.44025 0.21341 D108 D94 D92 D2 D4 1 0.19975 -0.19759 -0.18953 -0.08156 -0.07397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.75999871D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.41943 0.19521 2.46990 -3.86073 2.61506 Iteration 1 RMS(Cart)= 0.02234677 RMS(Int)= 0.00012752 Iteration 2 RMS(Cart)= 0.00022535 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 -0.00003 0.00000 0.00000 0.00000 2.65327 R2 2.65684 0.00000 -0.00003 -0.00003 -0.00006 2.65679 R3 2.75098 -0.00002 -0.00004 -0.00002 -0.00006 2.75092 R4 2.62076 0.00001 -0.00001 -0.00003 -0.00003 2.62073 R5 2.05028 0.00001 0.00000 0.00001 0.00001 2.05029 R6 2.61546 0.00001 0.00001 0.00001 0.00002 2.61548 R7 2.04562 0.00001 0.00002 0.00000 0.00002 2.04563 R8 2.65362 0.00001 0.00002 0.00002 0.00004 2.65366 R9 2.04565 0.00000 0.00001 0.00000 0.00001 2.04566 R10 2.65757 0.00001 0.00004 -0.00002 0.00001 2.65759 R11 2.04622 0.00000 -0.00001 0.00000 0.00000 2.04622 R12 2.66553 0.00001 0.00001 -0.00003 -0.00002 2.66551 R13 2.69273 0.00000 0.00002 0.00000 0.00003 2.69276 R14 2.69320 0.00000 -0.00001 0.00001 0.00000 2.69320 R15 2.64679 0.00001 0.00001 -0.00001 0.00000 2.64679 R16 2.64770 0.00001 0.00000 0.00000 0.00000 2.64770 R17 2.63070 0.00000 -0.00001 -0.00001 -0.00002 2.63069 R18 2.04721 0.00000 0.00000 -0.00001 0.00000 2.04721 R19 2.63002 0.00000 0.00001 -0.00001 0.00000 2.63003 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63489 0.00000 0.00001 -0.00001 0.00000 2.63489 R22 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R23 2.63544 0.00001 0.00000 -0.00001 -0.00001 2.63543 R24 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64694 0.00000 0.00001 -0.00002 0.00000 2.64694 R27 2.64733 0.00001 0.00003 0.00000 0.00002 2.64735 R28 2.63046 0.00000 -0.00002 -0.00001 -0.00002 2.63043 R29 2.04724 0.00000 -0.00001 0.00000 -0.00001 2.04723 R30 2.62998 0.00001 0.00001 -0.00001 0.00000 2.62998 R31 2.04728 0.00000 -0.00001 0.00000 -0.00001 2.04726 R32 2.63501 0.00000 0.00001 -0.00001 0.00000 2.63501 R33 2.04901 0.00000 0.00000 0.00000 0.00000 2.04901 R34 2.63520 0.00000 0.00001 -0.00001 0.00001 2.63520 R35 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52989 -0.00002 -0.00001 -0.00003 -0.00004 2.52984 R38 2.63504 -0.00003 -0.00003 0.00002 -0.00001 2.63504 R39 2.61115 0.00001 0.00000 -0.00001 -0.00001 2.61114 R40 2.55198 0.00004 0.00006 0.00002 0.00007 2.55206 R41 2.59572 -0.00002 0.00003 -0.00003 0.00000 2.59572 R42 2.55121 0.00000 -0.00001 0.00001 0.00001 2.55121 R43 2.59874 0.00000 0.00005 -0.00002 0.00004 2.59878 R44 2.71000 0.00001 0.00002 -0.00002 0.00000 2.71000 R45 2.65331 0.00002 -0.00001 0.00000 -0.00001 2.65330 R46 2.56883 -0.00002 0.00004 -0.00005 -0.00001 2.56882 R47 2.65868 0.00001 0.00002 -0.00003 -0.00001 2.65867 R48 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 R49 2.63810 -0.00001 -0.00001 0.00001 0.00000 2.63810 R50 2.67515 0.00000 0.00000 0.00000 0.00000 2.67515 R51 2.62571 0.00001 -0.00004 0.00004 0.00000 2.62570 R52 2.53397 -0.00002 0.00005 -0.00007 -0.00002 2.53394 R53 2.62651 0.00002 -0.00009 0.00009 -0.00001 2.62651 R54 2.05291 0.00000 0.00002 -0.00001 0.00001 2.05292 R55 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R56 2.69347 0.00000 -0.00002 0.00002 0.00000 2.69347 R57 2.68827 0.00000 0.00002 -0.00001 0.00000 2.68828 R58 2.18655 -0.00001 0.00001 -0.00001 0.00000 2.18655 R59 2.18650 -0.00001 0.00000 -0.00001 0.00000 2.18650 R60 2.03887 0.00001 0.00002 0.00000 0.00001 2.03888 R61 1.90158 0.00004 0.00005 -0.00001 0.00004 1.90162 R62 1.90391 0.00000 0.00002 -0.00002 0.00000 1.90392 R63 1.90883 0.00001 0.00002 -0.00003 0.00000 1.90883 A1 2.05395 0.00004 0.00010 -0.00001 0.00009 2.05404 A2 2.14417 -0.00010 -0.00026 0.00000 -0.00026 2.14391 A3 2.08507 0.00006 0.00016 0.00000 0.00017 2.08524 A4 2.11833 -0.00002 -0.00006 0.00000 -0.00006 2.11827 A5 2.11105 -0.00005 -0.00026 0.00000 -0.00027 2.11078 A6 2.05370 0.00007 0.00029 -0.00001 0.00028 2.05398 A7 2.11539 -0.00002 -0.00004 0.00002 -0.00003 2.11536 A8 2.07143 0.00000 0.00000 0.00002 0.00002 2.07144 A9 2.09629 0.00002 0.00003 -0.00003 0.00000 2.09629 A10 2.10662 0.00000 0.00000 0.00001 0.00001 2.10663 A11 2.08845 0.00001 0.00004 -0.00002 0.00002 2.08847 A12 2.08812 0.00000 -0.00004 0.00000 -0.00004 2.08808 A13 2.11017 -0.00001 -0.00002 -0.00001 -0.00003 2.11015 A14 2.08769 0.00001 0.00000 -0.00002 -0.00002 2.08768 A15 2.08531 0.00000 0.00002 0.00002 0.00004 2.08536 A16 2.06188 0.00001 0.00003 -0.00001 0.00002 2.06190 A17 2.11031 0.00000 -0.00014 0.00000 -0.00014 2.11017 A18 2.11099 -0.00001 0.00010 0.00001 0.00012 2.11111 A19 2.10068 0.00000 -0.00012 -0.00001 -0.00013 2.10055 A20 2.10094 0.00001 0.00024 -0.00002 0.00022 2.10116 A21 2.08147 -0.00001 -0.00011 0.00003 -0.00008 2.08139 A22 2.10139 0.00000 -0.00006 0.00002 -0.00005 2.10135 A23 2.10253 0.00001 0.00007 -0.00001 0.00006 2.10258 A24 2.07924 0.00000 -0.00001 -0.00001 -0.00001 2.07923 A25 2.09863 0.00000 0.00001 0.00000 0.00001 2.09865 A26 2.08545 0.00000 -0.00003 0.00001 -0.00002 2.08544 A27 2.09910 0.00000 0.00001 -0.00001 0.00000 2.09910 A28 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A29 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A30 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A31 2.10359 0.00000 -0.00001 0.00001 0.00000 2.10358 A32 2.08379 0.00000 0.00001 -0.00001 0.00001 2.08379 A33 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A34 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A35 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A36 2.09579 0.00000 0.00000 0.00000 0.00000 2.09578 A37 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A38 2.10026 0.00000 0.00001 0.00000 0.00001 2.10027 A39 2.10032 0.00000 -0.00001 0.00000 -0.00001 2.10031 A40 2.10037 -0.00003 -0.00011 0.00001 -0.00010 2.10027 A41 2.10330 0.00003 0.00013 -0.00002 0.00011 2.10341 A42 2.07949 0.00000 -0.00003 0.00001 -0.00002 2.07947 A43 2.09838 0.00001 0.00005 -0.00001 0.00004 2.09843 A44 2.08559 0.00000 -0.00002 0.00001 -0.00001 2.08558 A45 2.09921 0.00000 -0.00003 0.00000 -0.00003 2.09918 A46 2.09894 -0.00001 -0.00003 -0.00001 -0.00004 2.09891 A47 2.08651 0.00000 -0.00004 -0.00001 -0.00006 2.08646 A48 2.09773 0.00001 0.00007 0.00002 0.00009 2.09782 A49 2.10366 0.00000 -0.00002 0.00000 -0.00002 2.10365 A50 2.08362 0.00000 0.00002 0.00000 0.00001 2.08363 A51 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A52 2.10317 0.00000 0.00005 0.00000 0.00005 2.10322 A53 2.08400 0.00000 -0.00004 0.00000 -0.00004 2.08396 A54 2.09592 0.00000 -0.00001 0.00000 -0.00001 2.09591 A55 2.08260 0.00000 -0.00003 0.00000 -0.00002 2.08258 A56 2.10021 0.00000 0.00004 0.00000 0.00004 2.10026 A57 2.10037 0.00000 -0.00002 0.00000 -0.00002 2.10035 A58 2.17169 0.00007 0.00015 -0.00001 0.00014 2.17183 A59 2.15148 -0.00010 -0.00020 -0.00001 -0.00022 2.15126 A60 1.96001 0.00003 0.00005 0.00002 0.00008 1.96009 A61 1.98104 0.00000 0.00006 -0.00002 0.00004 1.98109 A62 1.83203 -0.00001 -0.00002 0.00001 -0.00001 1.83202 A63 2.47011 0.00000 -0.00004 0.00000 -0.00004 2.47008 A64 1.97919 0.00000 0.00001 0.00000 0.00000 1.97919 A65 1.82653 -0.00001 -0.00006 0.00002 -0.00002 1.82651 A66 2.47746 0.00001 0.00005 -0.00002 0.00002 2.47748 A67 2.31002 0.00000 0.00014 -0.00012 0.00002 2.31004 A68 2.09825 0.00000 -0.00013 0.00011 -0.00003 2.09822 A69 1.87492 0.00000 -0.00001 0.00001 0.00001 1.87493 A70 2.18918 0.00000 -0.00002 0.00004 0.00002 2.18920 A71 1.88623 0.00000 0.00002 0.00000 0.00002 1.88625 A72 2.20778 0.00000 0.00000 -0.00004 -0.00004 2.20774 A73 2.33250 0.00002 -0.00003 0.00001 -0.00002 2.33248 A74 1.85353 -0.00001 -0.00001 -0.00001 -0.00002 1.85351 A75 2.09716 -0.00001 0.00004 0.00000 0.00004 2.09720 A76 2.15245 0.00000 -0.00013 0.00011 -0.00002 2.15243 A77 2.16246 -0.00001 0.00013 -0.00011 0.00002 2.16247 A78 1.96828 0.00000 0.00000 0.00001 0.00001 1.96828 A79 2.01841 0.00000 0.00001 0.00004 0.00005 2.01846 A80 2.25677 0.00000 0.00000 -0.00002 -0.00002 2.25675 A81 2.00800 0.00000 -0.00001 -0.00002 -0.00002 2.00798 A82 2.08990 0.00001 0.00001 0.00001 0.00002 2.08992 A83 2.15143 -0.00001 -0.00005 0.00004 -0.00001 2.15142 A84 2.04186 0.00000 0.00004 -0.00005 -0.00001 2.04185 A85 1.80556 -0.00003 -0.00007 0.00000 -0.00007 1.80549 A86 1.79967 0.00000 -0.00001 0.00001 0.00000 1.79967 A87 1.88004 0.00000 -0.00001 -0.00001 -0.00002 1.88002 A88 2.20205 0.00000 0.00000 0.00003 0.00003 2.20207 A89 2.20110 0.00000 0.00002 -0.00002 -0.00001 2.20109 A90 1.85162 0.00000 0.00002 -0.00002 -0.00003 1.85160 A91 2.20725 -0.00002 -0.00013 0.00002 -0.00017 2.20707 A92 2.22431 0.00002 0.00022 0.00002 0.00018 2.22448 A93 1.84561 0.00000 0.00003 -0.00003 0.00000 1.84561 A94 2.23057 -0.00001 -0.00006 0.00002 -0.00004 2.23054 A95 2.20700 0.00001 0.00003 0.00001 0.00003 2.20703 A96 1.93007 0.00001 0.00001 0.00000 0.00001 1.93008 A97 2.13950 0.00000 -0.00015 0.00014 -0.00002 2.13948 A98 2.21362 -0.00001 0.00014 -0.00013 0.00001 2.21363 A99 3.13224 0.00000 0.00042 -0.00043 -0.00002 3.13222 A100 3.12445 0.00000 0.00012 -0.00006 0.00006 3.12450 A101 3.14337 0.00000 0.00003 -0.00010 -0.00007 3.14330 A102 3.14157 0.00000 0.00004 -0.00009 -0.00005 3.14152 D1 -0.00638 0.00000 0.00122 0.00027 0.00150 -0.00489 D2 -3.13160 0.00000 0.00389 0.00090 0.00479 -3.12682 D3 3.13397 0.00000 0.00089 0.00023 0.00111 3.13509 D4 0.00875 0.00000 0.00355 0.00085 0.00440 0.01316 D5 -0.00119 -0.00001 -0.00102 -0.00021 -0.00124 -0.00243 D6 -3.12882 0.00000 -0.00066 -0.00015 -0.00081 -3.12963 D7 -3.14159 -0.00001 -0.00070 -0.00017 -0.00087 3.14073 D8 0.01396 0.00000 -0.00033 -0.00011 -0.00044 0.01352 D9 3.13342 0.00001 0.02225 0.00495 0.02721 -3.12256 D10 -0.01189 0.00001 0.02264 0.00507 0.02771 0.01582 D11 -0.00943 0.00001 0.02192 0.00490 0.02682 0.01739 D12 3.12845 0.00001 0.02231 0.00502 0.02732 -3.12741 D13 0.00844 0.00001 -0.00048 -0.00010 -0.00058 0.00786 D14 -3.12962 0.00000 0.00044 0.00009 0.00052 -3.12910 D15 3.13418 0.00001 -0.00307 -0.00071 -0.00378 3.13041 D16 -0.00388 0.00000 -0.00215 -0.00052 -0.00267 -0.00655 D17 0.00677 0.00001 0.00008 -0.00002 0.00006 0.00684 D18 -3.13126 0.00000 0.00052 0.00006 0.00058 -3.13067 D19 3.13421 0.00000 -0.00029 -0.00008 -0.00037 3.13384 D20 -0.00382 0.00000 0.00015 0.00000 0.00015 -0.00367 D21 -0.00277 -0.00001 -0.00048 -0.00014 -0.00062 -0.00338 D22 3.13968 -0.00001 -0.00032 -0.00002 -0.00034 3.13934 D23 3.13530 0.00000 -0.00140 -0.00032 -0.00172 3.13358 D24 -0.00544 0.00000 -0.00124 -0.00021 -0.00145 -0.00688 D25 -0.00474 0.00000 0.00068 0.00020 0.00087 -0.00387 D26 3.13599 0.00000 0.00052 0.00008 0.00060 3.13659 D27 3.13329 0.00000 0.00024 0.00011 0.00035 3.13364 D28 -0.00916 0.00000 0.00008 -0.00001 0.00008 -0.00909 D29 -0.61569 0.00001 -0.00028 -0.00003 -0.00031 -0.61600 D30 2.51070 0.00002 0.00055 0.00001 0.00056 2.51126 D31 2.52678 0.00001 -0.00012 0.00009 -0.00003 2.52675 D32 -0.63001 0.00001 0.00071 0.00013 0.00085 -0.62916 D33 2.34875 0.00000 -0.00015 0.00018 0.00003 2.34878 D34 -0.80125 0.00000 -0.00018 0.00024 0.00006 -0.80118 D35 -0.77782 0.00000 -0.00097 0.00014 -0.00083 -0.77865 D36 2.35538 0.00000 -0.00100 0.00020 -0.00080 2.35457 D37 2.37250 0.00000 0.00052 0.00009 0.00061 2.37311 D38 -0.77797 0.00000 0.00038 0.00018 0.00055 -0.77742 D39 -0.78413 0.00000 0.00134 0.00013 0.00147 -0.78265 D40 2.34859 0.00000 0.00120 0.00022 0.00142 2.35001 D41 3.13116 0.00000 -0.00008 0.00004 -0.00004 3.13111 D42 -0.00731 0.00000 -0.00007 0.00003 -0.00004 -0.00735 D43 -0.00215 0.00000 -0.00005 -0.00002 -0.00007 -0.00222 D44 -3.14062 0.00000 -0.00004 -0.00003 -0.00007 -3.14069 D45 3.13873 0.00000 0.00010 -0.00003 0.00007 3.13880 D46 -0.00435 0.00000 0.00005 -0.00004 0.00001 -0.00434 D47 -0.01116 0.00000 0.00008 0.00003 0.00010 -0.01106 D48 3.12895 0.00000 0.00002 0.00002 0.00004 3.12899 D49 0.01194 0.00000 0.00000 0.00000 0.00000 0.01194 D50 3.14116 0.00000 0.00001 0.00001 0.00002 3.14118 D51 -3.13280 0.00000 -0.00001 0.00001 -0.00001 -3.13281 D52 -0.00358 0.00000 0.00000 0.00002 0.00001 -0.00356 D53 0.01485 0.00000 -0.00004 -0.00001 -0.00006 0.01480 D54 3.13975 0.00000 -0.00008 -0.00001 -0.00008 3.13967 D55 -3.12524 0.00000 0.00001 0.00000 0.00001 -3.12524 D56 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00037 D57 -0.00833 0.00000 0.00003 0.00001 0.00005 -0.00828 D58 3.13590 0.00000 0.00006 0.00001 0.00007 3.13597 D59 -3.13746 0.00000 0.00002 0.00001 0.00003 -3.13744 D60 0.00676 0.00000 0.00005 0.00000 0.00005 0.00681 D61 -0.00506 0.00000 -0.00001 -0.00001 -0.00002 -0.00508 D62 3.13389 0.00000 -0.00004 0.00000 -0.00004 3.13386 D63 -3.12984 0.00000 0.00002 -0.00001 0.00001 -3.12984 D64 0.00911 0.00000 0.00000 -0.00001 -0.00001 0.00910 D65 3.12954 0.00000 -0.00011 0.00004 -0.00007 3.12947 D66 -0.00937 0.00000 -0.00008 0.00004 -0.00004 -0.00941 D67 -0.00330 0.00000 0.00003 -0.00005 -0.00001 -0.00331 D68 3.14098 0.00000 0.00006 -0.00004 0.00002 3.14099 D69 3.14030 0.00000 0.00010 -0.00004 0.00006 3.14035 D70 -0.00085 0.00000 0.00014 -0.00003 0.00011 -0.00074 D71 -0.01007 0.00000 -0.00005 0.00005 0.00000 -0.01007 D72 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 D73 0.01246 0.00000 0.00000 0.00001 0.00002 0.01247 D74 3.14058 0.00000 0.00001 0.00002 0.00003 3.14061 D75 -3.13184 0.00000 -0.00002 0.00001 -0.00001 -3.13185 D76 -0.00371 0.00000 -0.00002 0.00002 0.00000 -0.00371 D77 0.01445 0.00000 0.00002 -0.00001 0.00001 0.01446 D78 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D79 -3.12760 0.00000 -0.00002 -0.00002 -0.00004 -3.12764 D80 -0.00071 0.00000 -0.00005 -0.00001 -0.00006 -0.00078 D81 -0.00815 0.00000 -0.00003 0.00002 0.00000 -0.00815 D82 3.13444 0.00000 0.00004 0.00000 0.00004 3.13448 D83 -3.13618 0.00000 -0.00003 0.00001 -0.00002 -3.13620 D84 0.00641 0.00000 0.00004 -0.00001 0.00003 0.00644 D85 -0.00530 0.00000 0.00001 -0.00002 -0.00001 -0.00531 D86 3.13530 0.00000 -0.00005 0.00000 -0.00005 3.13524 D87 -3.13208 0.00000 0.00004 -0.00003 0.00001 -3.13207 D88 0.00851 0.00000 -0.00002 -0.00001 -0.00003 0.00848 D89 3.13815 0.00000 0.00088 0.00005 0.00092 3.13907 D90 -0.00009 0.00001 0.00052 -0.00006 0.00046 0.00037 D91 -3.13719 -0.00001 -0.00120 -0.00013 -0.00133 -3.13852 D92 -0.00013 0.00000 0.00885 0.00237 0.01122 0.01109 D93 0.00109 -0.00001 -0.00085 -0.00002 -0.00088 0.00021 D94 3.13815 0.00000 0.00920 0.00247 0.01167 -3.13337 D95 -3.13904 -0.00001 -0.00013 0.00002 -0.00011 -3.13915 D96 0.00165 -0.00001 -0.00051 -0.00014 -0.00065 0.00100 D97 0.00089 -0.00001 -0.00017 -0.00007 -0.00023 0.00065 D98 3.14158 -0.00001 -0.00055 -0.00023 -0.00077 3.14081 D99 -0.00098 0.00000 0.00000 0.00013 0.00013 -0.00086 D100 -3.13999 0.00000 0.00006 0.00026 0.00032 -3.13967 D101 -0.00053 0.00000 -0.00020 0.00054 0.00034 -0.00019 D102 -3.13965 0.00000 0.00051 0.00029 0.00081 -3.13884 D103 3.13860 0.00000 -0.00025 0.00041 0.00016 3.13877 D104 -0.00051 0.00000 0.00046 0.00017 0.00063 0.00012 D105 -0.00084 0.00002 0.00046 -0.00045 0.00002 -0.00082 D106 -3.14102 0.00002 0.00106 -0.00020 0.00086 -3.14015 D107 -0.00156 0.00001 0.00078 0.00009 0.00087 -0.00069 D108 -3.13857 0.00000 -0.00940 -0.00243 -0.01184 3.13278 D109 3.13869 0.00001 0.00021 -0.00015 0.00007 3.13875 D110 0.00168 0.00000 -0.00996 -0.00267 -0.01264 -0.01096 D111 3.13046 0.00000 0.00036 -0.00019 0.00017 3.13063 D112 -0.01210 0.00001 0.00087 -0.00070 0.00017 -0.01194 D113 -0.01062 0.00001 0.00031 -0.00015 0.00016 -0.01046 D114 3.13000 0.00001 0.00082 -0.00066 0.00016 3.13016 D115 -3.14111 0.00000 0.00006 0.00001 0.00007 -3.14104 D116 -0.00111 0.00000 0.00011 -0.00004 0.00007 -0.00104 D117 0.00002 0.00000 0.00011 -0.00002 0.00009 0.00010 D118 3.14001 0.00000 0.00015 -0.00007 0.00008 3.14009 D119 3.14128 0.00000 -0.00004 0.00001 -0.00003 3.14125 D120 0.00053 0.00000 -0.00035 -0.00004 -0.00039 0.00014 D121 0.00009 0.00000 -0.00008 0.00004 -0.00004 0.00005 D122 -3.14066 0.00000 -0.00039 -0.00001 -0.00040 -3.14106 D123 0.00227 0.00000 -0.00017 0.00004 -0.00014 0.00214 D124 -3.14050 0.00000 -0.00002 0.00005 0.00004 -3.14047 D125 -3.14025 0.00000 -0.00011 0.00001 -0.00010 -3.14035 D126 0.00016 -0.00001 0.00005 0.00002 0.00008 0.00024 D127 -0.00011 0.00001 -0.00010 0.00000 -0.00010 -0.00021 D128 -3.14011 0.00000 -0.00014 0.00004 -0.00010 -3.14021 D129 3.14054 0.00000 -0.00003 -0.00003 -0.00006 3.14048 D130 0.00054 0.00000 -0.00007 0.00002 -0.00006 0.00049 D131 -3.14137 0.00000 -0.00003 -0.00002 -0.00005 -3.14143 D132 0.00069 0.00000 -0.00013 -0.00004 -0.00018 0.00051 D133 0.00154 0.00000 -0.00021 -0.00004 -0.00025 0.00128 D134 -3.13959 0.00000 -0.00031 -0.00006 -0.00037 -3.13996 D135 -0.00015 0.00000 0.00002 -0.00004 -0.00002 -0.00018 D136 3.14055 0.00000 0.00034 0.00002 0.00036 3.14091 D137 3.14045 0.00000 0.00015 -0.00003 0.00012 3.14057 D138 -0.00204 0.00000 0.00048 0.00003 0.00051 -0.00153 D139 3.14119 -0.00001 -0.00014 0.00035 0.00021 3.14140 D140 0.00047 -0.00002 -0.00059 0.00081 0.00022 0.00069 D141 -3.14067 0.00001 0.00006 -0.00042 -0.00036 -3.14103 D142 -0.00151 0.00000 -0.00064 -0.00017 -0.00082 -0.00232 D143 0.00005 0.00001 0.00052 -0.00088 -0.00037 -0.00032 D144 3.13921 0.00001 -0.00018 -0.00064 -0.00082 3.13838 D145 3.14120 0.00000 0.00008 0.00000 0.00008 3.14128 D146 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00004 D147 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D148 -3.14116 0.00000 -0.00008 -0.00004 -0.00012 -3.14128 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.131658 0.001800 NO RMS Displacement 0.022368 0.001200 NO Predicted change in Energy=-9.455123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471357 -0.158369 -0.100851 2 6 0 2.107546 0.966476 0.448099 3 6 0 2.285154 -1.188295 -0.604410 4 6 0 3.490233 1.060436 0.499506 5 1 0 1.530809 1.785950 0.864015 6 6 0 3.665544 -1.096292 -0.563593 7 1 0 1.811582 -2.058050 -1.041524 8 6 0 4.298218 0.030145 -0.008038 9 1 0 3.951725 1.935296 0.939380 10 1 0 4.267603 -1.900302 -0.968034 11 7 0 5.704916 0.122449 0.039594 12 6 0 6.350060 1.381605 -0.130072 13 6 0 7.388503 1.767089 0.727115 14 6 0 5.961173 2.245804 -1.162066 15 6 0 8.024914 2.992569 0.550713 16 1 0 7.694423 1.102963 1.526470 17 6 0 6.591934 3.476076 -1.321866 18 1 0 5.166523 1.948873 -1.836086 19 6 0 7.628562 3.856020 -0.469823 20 1 0 8.826924 3.277301 1.222585 21 1 0 6.281129 4.133335 -2.126360 22 1 0 8.122665 4.811527 -0.601103 23 6 0 6.496051 -1.039321 0.275245 24 6 0 7.648040 -1.276975 -0.485280 25 6 0 6.138866 -1.952212 1.276052 26 6 0 8.427063 -2.404925 -0.243577 27 1 0 7.929232 -0.575017 -1.261056 28 6 0 6.914512 -3.085729 1.500595 29 1 0 5.254086 -1.770156 1.874130 30 6 0 8.063821 -3.317931 0.745764 31 1 0 9.315519 -2.575889 -0.841157 32 1 0 6.625358 -3.782976 2.279027 33 1 0 8.669036 -4.198410 0.926828 34 6 0 0.023332 -0.293930 -0.163892 35 6 0 -1.920207 -1.042581 -0.508962 36 6 0 -2.122362 0.195005 0.071355 37 6 0 -5.486152 -0.684264 -0.324912 38 6 0 -7.650350 -1.279225 -0.599742 39 6 0 -7.617388 -0.012330 0.011227 40 1 0 -8.542527 -1.824641 -0.858826 41 6 0 -4.058053 -0.563335 -0.275201 42 6 0 -8.618655 0.886289 0.451627 43 1 0 -8.258989 1.810590 0.894894 44 6 0 -9.986865 0.759066 0.400247 45 6 0 -10.813681 1.802391 0.909559 46 6 0 -10.644891 -0.378930 -0.143522 47 7 0 -11.475911 2.655048 1.325786 48 7 0 -11.162486 -1.312606 -0.589725 49 7 0 -0.616319 -1.359906 -0.660638 50 7 0 -3.426473 0.508701 0.224671 51 6 0 -6.333741 -1.694393 -0.807235 52 1 0 -6.023766 -2.624001 -1.258719 53 7 0 -0.857078 0.684546 0.296345 54 1 0 -0.607011 1.570539 0.702687 55 7 0 -3.181011 -1.538284 -0.735699 56 1 0 -3.431909 -2.423318 -1.146602 57 7 0 -6.274389 0.311549 0.159751 58 1 0 -5.896400 1.156317 0.564486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972346 0.0235449 0.0222633 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9527691282 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.54D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000630 -0.000047 -0.000155 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125849 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008395 0.000010545 0.000001260 2 6 -0.000000700 0.000015531 0.000008617 3 6 0.000010466 -0.000013575 -0.000004506 4 6 -0.000005854 -0.000002851 -0.000000642 5 1 -0.000024517 -0.000004002 -0.000004534 6 6 0.000003560 -0.000001386 -0.000002049 7 1 -0.000007369 -0.000000049 0.000001454 8 6 -0.000001917 -0.000003180 0.000001029 9 1 0.000005298 -0.000000804 0.000001078 10 1 0.000002914 -0.000000800 0.000000450 11 7 0.000010139 0.000001609 -0.000007129 12 6 -0.000005548 -0.000013682 0.000004963 13 6 0.000007237 0.000000622 0.000004054 14 6 -0.000004026 0.000007863 -0.000006470 15 6 0.000000739 0.000001934 0.000002530 16 1 -0.000001799 -0.000002897 0.000001126 17 6 -0.000000749 -0.000001551 -0.000002287 18 1 -0.000000570 -0.000003804 0.000000886 19 6 0.000004286 0.000003741 0.000000820 20 1 0.000001961 -0.000001012 0.000001399 21 1 -0.000000358 0.000000531 -0.000000695 22 1 0.000001043 -0.000000030 0.000000174 23 6 -0.000010108 0.000009432 0.000003776 24 6 0.000005112 -0.000000300 -0.000001942 25 6 -0.000003718 -0.000007380 0.000007084 26 6 0.000001178 -0.000001890 -0.000003316 27 1 -0.000001693 0.000001257 -0.000000583 28 6 0.000001547 -0.000002907 0.000002499 29 1 -0.000002432 0.000002024 -0.000000845 30 6 0.000002976 -0.000003244 0.000000176 31 1 0.000001681 -0.000000835 0.000000167 32 1 -0.000001761 -0.000002001 0.000001276 33 1 -0.000000033 -0.000001579 0.000001456 34 6 -0.000018897 0.000005741 -0.000018395 35 6 -0.000020666 -0.000016331 0.000004716 36 6 -0.000000125 0.000018070 0.000010256 37 6 -0.000005932 0.000016573 0.000022814 38 6 0.000015508 -0.000015861 -0.000000017 39 6 -0.000021842 0.000015164 -0.000002410 40 1 -0.000002391 0.000000734 0.000002478 41 6 0.000006187 0.000008574 0.000068706 42 6 0.000005681 -0.000002003 -0.000005592 43 1 0.000003852 0.000002145 -0.000000522 44 6 -0.000003893 0.000012730 0.000004529 45 6 -0.000002121 -0.000001035 -0.000001604 46 6 -0.000002128 -0.000003954 -0.000002621 47 7 0.000002375 0.000000361 -0.000001482 48 7 0.000003293 0.000001786 -0.000000683 49 7 0.000012554 -0.000005848 0.000012975 50 7 -0.000005720 0.000002925 -0.000059806 51 6 -0.000016078 -0.000005271 -0.000012815 52 1 -0.000000696 -0.000001260 -0.000004270 53 7 0.000012394 -0.000036160 0.000017742 54 1 0.000012178 0.000017946 0.000005498 55 7 0.000013791 0.000018210 -0.000042911 56 1 0.000001929 -0.000005813 -0.000001835 57 7 0.000012539 -0.000022397 -0.000007589 58 1 0.000002830 0.000009642 0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068706 RMS 0.000011190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044075 RMS 0.000007163 Search for a local minimum. Step number 18 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.57D-07 DEPred=-9.46D-07 R= 6.95D-01 Trust test= 6.95D-01 RLast= 6.03D-02 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00014 0.00299 0.00752 0.01383 0.01434 Eigenvalues --- 0.01493 0.01731 0.01812 0.01833 0.01846 Eigenvalues --- 0.01862 0.01884 0.01888 0.01891 0.01910 Eigenvalues --- 0.01920 0.01936 0.02019 0.02027 0.02045 Eigenvalues --- 0.02064 0.02092 0.02094 0.02095 0.02103 Eigenvalues --- 0.02113 0.02131 0.02135 0.02137 0.02146 Eigenvalues --- 0.02147 0.02151 0.02154 0.02158 0.02171 Eigenvalues --- 0.02171 0.02172 0.02174 0.02181 0.02181 Eigenvalues --- 0.02185 0.02185 0.02189 0.02191 0.02192 Eigenvalues --- 0.02196 0.02205 0.02237 0.02417 0.02425 Eigenvalues --- 0.02483 0.04128 0.04255 0.04910 0.04915 Eigenvalues --- 0.05761 0.07149 0.11910 0.15156 0.15736 Eigenvalues --- 0.15911 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16014 0.16017 0.16029 Eigenvalues --- 0.16058 0.16098 0.19666 0.21748 0.21931 Eigenvalues --- 0.21974 0.22001 0.22005 0.22563 0.22680 Eigenvalues --- 0.22941 0.23106 0.23305 0.23498 0.23780 Eigenvalues --- 0.23953 0.24024 0.24378 0.24460 0.24765 Eigenvalues --- 0.24995 0.24999 0.25000 0.25006 0.25017 Eigenvalues --- 0.25072 0.25240 0.26911 0.28004 0.31366 Eigenvalues --- 0.35270 0.35463 0.35479 0.35483 0.35484 Eigenvalues --- 0.35535 0.35556 0.35591 0.35598 0.35607 Eigenvalues --- 0.35609 0.35639 0.35695 0.35718 0.35766 Eigenvalues --- 0.36136 0.36442 0.37804 0.39209 0.40034 Eigenvalues --- 0.40465 0.40938 0.41333 0.41494 0.41571 Eigenvalues --- 0.41827 0.41852 0.41974 0.42066 0.42188 Eigenvalues --- 0.42239 0.42274 0.42405 0.43286 0.43739 Eigenvalues --- 0.44572 0.44914 0.44984 0.45207 0.45824 Eigenvalues --- 0.45832 0.46025 0.46148 0.46280 0.46435 Eigenvalues --- 0.46635 0.46696 0.46755 0.46771 0.46997 Eigenvalues --- 0.47107 0.47169 0.48106 0.49284 0.50267 Eigenvalues --- 0.50929 0.53052 0.53333 0.54200 0.56524 Eigenvalues --- 0.59576 1.29961 1.30409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.47149158D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35387 -0.63530 0.14933 0.55690 -0.42480 Iteration 1 RMS(Cart)= 0.01920671 RMS(Int)= 0.00009714 Iteration 2 RMS(Cart)= 0.00016752 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 -0.00001 0.00000 0.00002 0.00002 2.65329 R2 2.65679 0.00001 -0.00005 0.00002 -0.00003 2.65676 R3 2.75092 0.00000 -0.00007 0.00004 -0.00003 2.75088 R4 2.62073 0.00000 -0.00003 -0.00003 -0.00006 2.62067 R5 2.05029 0.00001 0.00001 0.00002 0.00002 2.05031 R6 2.61548 0.00000 0.00001 0.00002 0.00003 2.61551 R7 2.04563 0.00000 0.00001 0.00000 0.00001 2.04564 R8 2.65366 0.00001 0.00004 0.00003 0.00007 2.65373 R9 2.04566 0.00000 0.00000 0.00001 0.00001 2.04567 R10 2.65759 0.00001 0.00003 -0.00004 -0.00001 2.65758 R11 2.04622 0.00000 -0.00001 0.00001 0.00000 2.04622 R12 2.66551 0.00000 -0.00008 0.00005 -0.00003 2.66548 R13 2.69276 0.00000 0.00003 -0.00001 0.00002 2.69278 R14 2.69320 0.00000 0.00005 -0.00005 0.00000 2.69319 R15 2.64679 0.00001 -0.00001 0.00002 0.00001 2.64680 R16 2.64770 0.00001 -0.00002 0.00003 0.00001 2.64771 R17 2.63069 0.00001 -0.00002 0.00001 -0.00001 2.63067 R18 2.04721 0.00000 -0.00001 0.00000 0.00000 2.04721 R19 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R21 2.63489 0.00000 -0.00001 0.00001 0.00000 2.63489 R22 2.04903 0.00000 0.00000 0.00001 0.00000 2.04903 R23 2.63543 0.00001 -0.00002 0.00001 -0.00001 2.63542 R24 2.04911 0.00000 0.00000 0.00001 0.00001 2.04912 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04787 R26 2.64694 0.00001 -0.00003 0.00004 0.00001 2.64695 R27 2.64735 0.00001 0.00000 0.00003 0.00003 2.64738 R28 2.63043 0.00000 -0.00002 0.00000 -0.00001 2.63042 R29 2.04723 0.00000 -0.00001 0.00000 -0.00001 2.04722 R30 2.62998 0.00001 -0.00001 0.00000 0.00000 2.62998 R31 2.04726 0.00000 -0.00001 0.00000 -0.00001 2.04725 R32 2.63501 0.00000 -0.00001 0.00001 0.00000 2.63501 R33 2.04901 0.00000 -0.00001 0.00001 0.00000 2.04901 R34 2.63520 0.00001 0.00000 0.00001 0.00001 2.63521 R35 2.04904 0.00000 0.00000 0.00001 0.00001 2.04905 R36 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R37 2.52984 0.00000 -0.00002 -0.00004 -0.00005 2.52979 R38 2.63504 -0.00002 0.00000 -0.00001 -0.00001 2.63503 R39 2.61114 0.00001 -0.00002 0.00002 0.00000 2.61115 R40 2.55206 0.00001 0.00003 0.00003 0.00006 2.55212 R41 2.59572 -0.00001 0.00003 -0.00005 -0.00003 2.59569 R42 2.55121 0.00000 0.00000 0.00001 0.00001 2.55122 R43 2.59878 0.00000 0.00004 -0.00003 0.00002 2.59879 R44 2.71000 0.00001 0.00000 0.00002 0.00002 2.71002 R45 2.65330 0.00002 -0.00003 0.00007 0.00003 2.65334 R46 2.56882 -0.00002 0.00002 -0.00010 -0.00008 2.56874 R47 2.65867 0.00001 -0.00002 0.00002 0.00000 2.65867 R48 2.03581 0.00000 -0.00001 0.00001 0.00000 2.03581 R49 2.63810 -0.00001 0.00001 -0.00001 0.00000 2.63810 R50 2.67515 0.00000 0.00001 -0.00002 0.00000 2.67515 R51 2.62570 0.00001 -0.00004 0.00007 0.00003 2.62573 R52 2.53394 -0.00002 0.00003 -0.00013 -0.00010 2.53384 R53 2.62651 0.00002 -0.00006 0.00015 0.00010 2.62660 R54 2.05292 0.00000 0.00001 0.00000 0.00001 2.05293 R55 2.59851 0.00000 -0.00001 0.00000 -0.00001 2.59851 R56 2.69347 0.00000 0.00001 0.00001 0.00002 2.69349 R57 2.68828 0.00000 0.00000 0.00001 0.00001 2.68828 R58 2.18655 0.00000 0.00000 -0.00001 -0.00002 2.18653 R59 2.18650 0.00000 0.00000 -0.00001 -0.00001 2.18649 R60 2.03888 0.00000 0.00001 0.00000 0.00000 2.03889 R61 1.90162 0.00002 0.00002 0.00001 0.00003 1.90165 R62 1.90392 0.00001 0.00000 0.00000 0.00000 1.90392 R63 1.90883 0.00001 -0.00001 0.00000 -0.00001 1.90882 A1 2.05404 0.00002 0.00003 0.00002 0.00005 2.05409 A2 2.14391 -0.00004 -0.00015 0.00001 -0.00015 2.14376 A3 2.08524 0.00003 0.00012 -0.00002 0.00010 2.08534 A4 2.11827 -0.00001 -0.00002 -0.00003 -0.00005 2.11821 A5 2.11078 -0.00002 -0.00017 -0.00002 -0.00019 2.11059 A6 2.05398 0.00003 0.00015 0.00004 0.00019 2.05417 A7 2.11536 -0.00001 0.00000 0.00000 0.00000 2.11537 A8 2.07144 0.00000 0.00003 -0.00006 -0.00003 2.07141 A9 2.09629 0.00001 -0.00003 0.00006 0.00003 2.09631 A10 2.10663 0.00000 0.00002 0.00001 0.00003 2.10666 A11 2.08847 0.00000 -0.00002 0.00004 0.00002 2.08849 A12 2.08808 0.00000 -0.00001 -0.00005 -0.00006 2.08802 A13 2.11015 0.00000 -0.00001 -0.00003 -0.00004 2.11011 A14 2.08768 0.00000 -0.00004 0.00002 -0.00002 2.08766 A15 2.08536 0.00000 0.00004 0.00001 0.00005 2.08541 A16 2.06190 0.00001 -0.00002 0.00003 0.00001 2.06190 A17 2.11017 0.00000 -0.00009 -0.00003 -0.00013 2.11005 A18 2.11111 0.00000 0.00012 0.00000 0.00012 2.11123 A19 2.10055 0.00000 -0.00004 -0.00008 -0.00012 2.10043 A20 2.10116 0.00000 0.00019 -0.00004 0.00015 2.10131 A21 2.08139 0.00000 -0.00014 0.00012 -0.00002 2.08136 A22 2.10135 0.00000 -0.00006 0.00005 -0.00001 2.10134 A23 2.10258 0.00000 0.00006 -0.00003 0.00002 2.10261 A24 2.07923 0.00000 0.00000 -0.00002 -0.00001 2.07921 A25 2.09865 0.00000 0.00001 0.00000 0.00001 2.09865 A26 2.08544 0.00000 -0.00001 -0.00001 -0.00002 2.08541 A27 2.09910 0.00000 0.00000 0.00001 0.00002 2.09911 A28 2.09904 0.00000 -0.00001 0.00001 0.00000 2.09904 A29 2.08603 0.00000 0.00001 -0.00004 -0.00003 2.08600 A30 2.09812 0.00000 0.00000 0.00003 0.00003 2.09815 A31 2.10358 0.00000 -0.00001 0.00001 0.00000 2.10359 A32 2.08379 0.00000 0.00001 -0.00001 -0.00001 2.08379 A33 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A34 2.10314 0.00000 0.00000 0.00000 0.00000 2.10315 A35 2.08414 0.00000 0.00000 -0.00001 -0.00001 2.08413 A36 2.09578 0.00000 0.00000 0.00001 0.00000 2.09579 A37 2.08261 0.00000 0.00000 -0.00001 0.00000 2.08260 A38 2.10027 0.00000 0.00000 0.00000 0.00001 2.10027 A39 2.10031 0.00000 -0.00001 0.00000 -0.00001 2.10030 A40 2.10027 -0.00001 -0.00007 0.00003 -0.00005 2.10022 A41 2.10341 0.00001 0.00006 0.00000 0.00006 2.10348 A42 2.07947 0.00000 0.00001 -0.00003 -0.00002 2.07945 A43 2.09843 0.00000 0.00002 0.00001 0.00003 2.09846 A44 2.08558 0.00000 -0.00001 -0.00002 -0.00003 2.08555 A45 2.09918 0.00000 -0.00002 0.00001 0.00000 2.09917 A46 2.09891 0.00000 -0.00004 0.00001 -0.00003 2.09888 A47 2.08646 0.00000 -0.00005 -0.00002 -0.00007 2.08638 A48 2.09782 0.00000 0.00009 0.00001 0.00010 2.09792 A49 2.10365 0.00000 -0.00002 0.00001 0.00000 2.10364 A50 2.08363 0.00000 0.00002 -0.00002 0.00000 2.08362 A51 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A52 2.10322 0.00000 0.00002 0.00002 0.00004 2.10326 A53 2.08396 0.00000 -0.00002 -0.00002 -0.00004 2.08392 A54 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A55 2.08258 0.00000 0.00000 -0.00002 -0.00002 2.08255 A56 2.10026 0.00000 0.00002 0.00001 0.00004 2.10030 A57 2.10035 0.00000 -0.00002 0.00001 -0.00002 2.10033 A58 2.17183 0.00003 0.00008 0.00001 0.00008 2.17191 A59 2.15126 -0.00004 -0.00013 -0.00001 -0.00014 2.15112 A60 1.96009 0.00001 0.00005 0.00000 0.00006 1.96015 A61 1.98109 0.00000 0.00003 -0.00006 -0.00003 1.98106 A62 1.83202 0.00000 -0.00001 0.00003 0.00003 1.83205 A63 2.47008 0.00000 -0.00003 0.00003 0.00000 2.47007 A64 1.97919 0.00000 0.00000 -0.00004 -0.00004 1.97915 A65 1.82651 0.00000 -0.00001 0.00003 0.00003 1.82654 A66 2.47748 0.00001 0.00001 0.00001 0.00001 2.47749 A67 2.31004 0.00000 0.00006 -0.00012 -0.00007 2.30997 A68 2.09822 0.00000 -0.00006 0.00011 0.00006 2.09828 A69 1.87493 0.00000 0.00000 0.00001 0.00001 1.87493 A70 2.18920 0.00000 0.00003 0.00001 0.00004 2.18924 A71 1.88625 0.00000 0.00001 0.00002 0.00003 1.88627 A72 2.20774 0.00000 -0.00004 -0.00003 -0.00006 2.20767 A73 2.33248 0.00001 -0.00006 0.00008 0.00002 2.33249 A74 1.85351 0.00000 0.00000 -0.00003 -0.00004 1.85347 A75 2.09720 -0.00001 0.00006 -0.00004 0.00002 2.09722 A76 2.15243 0.00000 -0.00007 0.00014 0.00008 2.15251 A77 2.16247 0.00000 0.00007 -0.00013 -0.00006 2.16241 A78 1.96828 0.00000 0.00000 -0.00001 -0.00001 1.96827 A79 2.01846 0.00000 0.00005 0.00001 0.00006 2.01852 A80 2.25675 0.00000 -0.00001 -0.00005 -0.00006 2.25669 A81 2.00798 0.00000 -0.00003 0.00003 0.00000 2.00798 A82 2.08992 0.00001 0.00000 0.00004 0.00003 2.08995 A83 2.15142 -0.00001 0.00003 -0.00003 0.00000 2.15142 A84 2.04185 0.00000 -0.00003 -0.00001 -0.00003 2.04181 A85 1.80549 -0.00001 -0.00004 0.00003 -0.00002 1.80547 A86 1.79967 0.00001 0.00000 0.00005 0.00005 1.79972 A87 1.88002 0.00000 -0.00001 -0.00002 -0.00003 1.87999 A88 2.20207 0.00000 0.00001 0.00005 0.00006 2.20213 A89 2.20109 0.00000 0.00000 -0.00003 -0.00003 2.20106 A90 1.85160 0.00000 -0.00003 0.00000 -0.00004 1.85155 A91 2.20707 -0.00001 -0.00015 0.00003 -0.00016 2.20692 A92 2.22448 0.00001 0.00012 -0.00004 0.00004 2.22453 A93 1.84561 0.00000 0.00001 -0.00004 -0.00003 1.84559 A94 2.23054 0.00000 -0.00002 0.00001 -0.00002 2.23052 A95 2.20703 0.00000 0.00001 0.00003 0.00004 2.20707 A96 1.93008 0.00001 0.00000 0.00003 0.00003 1.93011 A97 2.13948 0.00000 -0.00005 0.00014 0.00008 2.13956 A98 2.21363 0.00000 0.00005 -0.00017 -0.00012 2.21351 A99 3.13222 0.00000 0.00003 -0.00024 -0.00021 3.13201 A100 3.12450 -0.00001 0.00008 -0.00023 -0.00015 3.12435 A101 3.14330 0.00000 -0.00004 -0.00004 -0.00008 3.14322 A102 3.14152 0.00000 -0.00003 -0.00004 -0.00007 3.14144 D1 -0.00489 0.00000 0.00126 0.00013 0.00139 -0.00350 D2 -3.12682 0.00000 0.00401 0.00034 0.00435 -3.12247 D3 3.13509 0.00000 0.00093 0.00008 0.00101 3.13610 D4 0.01316 0.00000 0.00368 0.00029 0.00396 0.01712 D5 -0.00243 0.00000 -0.00101 -0.00008 -0.00108 -0.00351 D6 -3.12963 0.00000 -0.00066 -0.00011 -0.00077 -3.13040 D7 3.14073 0.00000 -0.00069 -0.00002 -0.00071 3.14001 D8 0.01352 0.00000 -0.00034 -0.00006 -0.00040 0.01312 D9 -3.12256 0.00000 0.02243 0.00180 0.02423 -3.09834 D10 0.01582 0.00000 0.02283 0.00173 0.02456 0.04039 D11 0.01739 0.00000 0.02209 0.00175 0.02384 0.04122 D12 -3.12741 0.00000 0.02250 0.00168 0.02417 -3.10324 D13 0.00786 0.00000 -0.00052 -0.00008 -0.00060 0.00726 D14 -3.12910 0.00000 0.00043 0.00003 0.00046 -3.12864 D15 3.13041 0.00000 -0.00319 -0.00028 -0.00347 3.12694 D16 -0.00655 0.00000 -0.00224 -0.00017 -0.00241 -0.00896 D17 0.00684 0.00000 0.00002 -0.00004 -0.00002 0.00682 D18 -3.13067 0.00000 0.00048 0.00000 0.00047 -3.13020 D19 3.13384 0.00000 -0.00033 -0.00001 -0.00034 3.13350 D20 -0.00367 0.00000 0.00012 0.00003 0.00015 -0.00352 D21 -0.00338 0.00000 -0.00049 -0.00004 -0.00053 -0.00391 D22 3.13934 0.00000 -0.00023 0.00001 -0.00023 3.13912 D23 3.13358 0.00000 -0.00143 -0.00015 -0.00159 3.13199 D24 -0.00688 0.00000 -0.00118 -0.00010 -0.00129 -0.00817 D25 -0.00387 0.00000 0.00073 0.00010 0.00083 -0.00304 D26 3.13659 0.00000 0.00048 0.00005 0.00053 3.13712 D27 3.13364 0.00000 0.00028 0.00006 0.00034 3.13399 D28 -0.00909 0.00000 0.00003 0.00001 0.00004 -0.00905 D29 -0.61600 0.00001 0.00002 -0.00051 -0.00049 -0.61649 D30 2.51126 0.00001 0.00083 -0.00072 0.00011 2.51137 D31 2.52675 0.00000 0.00028 -0.00046 -0.00018 2.52658 D32 -0.62916 0.00000 0.00109 -0.00067 0.00042 -0.62875 D33 2.34878 0.00000 0.00006 0.00008 0.00014 2.34891 D34 -0.80118 0.00000 0.00005 0.00014 0.00020 -0.80099 D35 -0.77865 0.00000 -0.00074 0.00029 -0.00045 -0.77910 D36 2.35457 0.00000 -0.00074 0.00035 -0.00039 2.35418 D37 2.37311 0.00000 0.00006 0.00064 0.00069 2.37380 D38 -0.77742 0.00000 -0.00003 0.00070 0.00067 -0.77675 D39 -0.78265 0.00000 0.00085 0.00042 0.00128 -0.78137 D40 2.35001 0.00000 0.00076 0.00049 0.00125 2.35126 D41 3.13111 0.00000 -0.00007 0.00005 -0.00001 3.13110 D42 -0.00735 0.00000 -0.00005 0.00003 -0.00002 -0.00737 D43 -0.00222 0.00000 -0.00007 -0.00001 -0.00007 -0.00229 D44 -3.14069 0.00000 -0.00004 -0.00003 -0.00008 -3.14076 D45 3.13880 0.00000 0.00008 -0.00004 0.00004 3.13884 D46 -0.00434 0.00000 0.00004 -0.00007 -0.00003 -0.00437 D47 -0.01106 0.00000 0.00008 0.00002 0.00010 -0.01096 D48 3.12899 0.00000 0.00004 -0.00001 0.00003 3.12902 D49 0.01194 0.00000 0.00001 -0.00001 0.00000 0.01194 D50 3.14118 0.00000 0.00002 0.00002 0.00004 3.14122 D51 -3.13281 0.00000 -0.00001 0.00002 0.00001 -3.13280 D52 -0.00356 0.00000 0.00000 0.00004 0.00004 -0.00352 D53 0.01480 0.00000 -0.00004 -0.00002 -0.00005 0.01475 D54 3.13967 0.00000 -0.00007 0.00001 -0.00005 3.13961 D55 -3.12524 0.00000 0.00001 0.00001 0.00002 -3.12522 D56 -0.00037 0.00000 -0.00003 0.00004 0.00002 -0.00036 D57 -0.00828 0.00000 0.00003 0.00002 0.00005 -0.00823 D58 3.13597 0.00000 0.00005 0.00001 0.00006 3.13603 D59 -3.13744 0.00000 0.00002 -0.00001 0.00001 -3.13743 D60 0.00681 0.00000 0.00004 -0.00002 0.00002 0.00683 D61 -0.00508 0.00000 -0.00002 0.00000 -0.00002 -0.00510 D62 3.13386 0.00000 -0.00004 0.00000 -0.00003 3.13382 D63 -3.12984 0.00000 0.00002 -0.00003 -0.00002 -3.12986 D64 0.00910 0.00000 0.00000 -0.00003 -0.00003 0.00907 D65 3.12947 0.00000 -0.00010 0.00004 -0.00006 3.12941 D66 -0.00941 0.00000 -0.00004 -0.00001 -0.00005 -0.00946 D67 -0.00331 0.00000 -0.00001 -0.00003 -0.00004 -0.00335 D68 3.14099 0.00000 0.00005 -0.00007 -0.00002 3.14097 D69 3.14035 0.00000 0.00008 -0.00003 0.00005 3.14040 D70 -0.00074 0.00000 0.00013 -0.00006 0.00007 -0.00067 D71 -0.01007 0.00000 -0.00001 0.00004 0.00003 -0.01004 D72 3.13203 0.00000 0.00004 0.00000 0.00004 3.13207 D73 0.01247 0.00000 0.00002 0.00000 0.00002 0.01249 D74 3.14061 0.00000 0.00003 0.00002 0.00005 3.14066 D75 -3.13185 0.00000 -0.00003 0.00004 0.00001 -3.13184 D76 -0.00371 0.00000 -0.00003 0.00006 0.00004 -0.00368 D77 0.01446 0.00000 0.00002 -0.00002 0.00000 0.01446 D78 3.14132 0.00000 -0.00001 0.00001 0.00000 3.14132 D79 -3.12764 0.00000 -0.00003 0.00002 -0.00002 -3.12765 D80 -0.00078 0.00000 -0.00006 0.00005 -0.00002 -0.00080 D81 -0.00815 0.00000 -0.00001 0.00002 0.00001 -0.00814 D82 3.13448 0.00000 0.00003 0.00001 0.00004 3.13452 D83 -3.13620 0.00000 -0.00002 0.00000 -0.00002 -3.13622 D84 0.00644 0.00000 0.00002 -0.00001 0.00001 0.00645 D85 -0.00531 0.00000 -0.00001 -0.00001 -0.00002 -0.00533 D86 3.13524 0.00000 -0.00005 0.00000 -0.00005 3.13519 D87 -3.13207 0.00000 0.00002 -0.00004 -0.00002 -3.13208 D88 0.00848 0.00000 -0.00002 -0.00003 -0.00005 0.00844 D89 3.13907 0.00000 0.00079 0.00012 0.00091 3.13998 D90 0.00037 0.00001 0.00042 0.00018 0.00061 0.00098 D91 -3.13852 -0.00001 -0.00112 -0.00016 -0.00128 -3.13980 D92 0.01109 0.00000 0.00936 0.00092 0.01027 0.02136 D93 0.00021 -0.00001 -0.00076 -0.00022 -0.00098 -0.00077 D94 -3.13337 0.00000 0.00972 0.00086 0.01057 -3.12279 D95 -3.13915 0.00000 -0.00012 -0.00001 -0.00012 -3.13928 D96 0.00100 0.00000 -0.00053 -0.00006 -0.00058 0.00041 D97 0.00065 0.00000 -0.00020 0.00002 -0.00019 0.00047 D98 3.14081 0.00000 -0.00062 -0.00003 -0.00065 3.14016 D99 -0.00086 0.00000 0.00008 -0.00008 0.00000 -0.00086 D100 -3.13967 0.00000 0.00021 -0.00012 0.00009 -3.13958 D101 -0.00019 -0.00001 0.00016 -0.00027 -0.00011 -0.00030 D102 -3.13884 0.00000 0.00058 0.00019 0.00077 -3.13807 D103 3.13877 -0.00001 0.00003 -0.00023 -0.00020 3.13857 D104 0.00012 0.00000 0.00045 0.00023 0.00068 0.00080 D105 -0.00082 0.00002 0.00016 0.00024 0.00040 -0.00042 D106 -3.14015 0.00002 0.00081 0.00032 0.00113 -3.13903 D107 -0.00069 0.00001 0.00073 0.00016 0.00089 0.00020 D108 3.13278 0.00000 -0.00988 -0.00093 -0.01082 3.12196 D109 3.13875 0.00001 0.00012 0.00009 0.00021 3.13896 D110 -0.01096 0.00000 -0.01050 -0.00101 -0.01150 -0.02246 D111 3.13063 -0.00001 -0.00025 -0.00037 -0.00062 3.13002 D112 -0.01194 0.00001 -0.00011 -0.00007 -0.00018 -0.01212 D113 -0.01046 0.00000 -0.00020 -0.00029 -0.00049 -0.01095 D114 3.13016 0.00001 -0.00007 0.00002 -0.00005 3.13010 D115 -3.14104 0.00000 0.00009 -0.00005 0.00003 -3.14100 D116 -0.00104 0.00000 0.00007 -0.00003 0.00005 -0.00100 D117 0.00010 0.00000 0.00005 -0.00013 -0.00008 0.00002 D118 3.14009 0.00000 0.00004 -0.00010 -0.00007 3.14003 D119 3.14125 0.00000 -0.00006 0.00001 -0.00005 3.14120 D120 0.00014 0.00000 -0.00036 -0.00001 -0.00037 -0.00023 D121 0.00005 0.00000 -0.00003 0.00007 0.00004 0.00009 D122 -3.14106 0.00000 -0.00033 0.00006 -0.00028 -3.14134 D123 0.00214 0.00000 -0.00005 -0.00001 -0.00006 0.00208 D124 -3.14047 0.00000 0.00005 0.00000 0.00005 -3.14042 D125 -3.14035 0.00000 -0.00007 -0.00010 -0.00017 -3.14052 D126 0.00024 -0.00001 0.00003 -0.00010 -0.00007 0.00017 D127 -0.00021 0.00001 -0.00005 0.00014 0.00009 -0.00012 D128 -3.14021 0.00000 -0.00004 0.00011 0.00008 -3.14013 D129 3.14048 0.00000 -0.00007 0.00005 -0.00002 3.14046 D130 0.00049 0.00000 -0.00006 0.00002 -0.00004 0.00045 D131 -3.14143 0.00000 -0.00013 0.00003 -0.00010 -3.14153 D132 0.00051 0.00000 -0.00022 0.00004 -0.00018 0.00033 D133 0.00128 0.00000 -0.00024 0.00002 -0.00022 0.00107 D134 -3.13996 0.00000 -0.00034 0.00004 -0.00030 -3.14026 D135 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D136 3.14091 0.00000 0.00032 0.00003 0.00035 3.14126 D137 3.14057 0.00000 0.00008 0.00002 0.00010 3.14067 D138 -0.00153 0.00000 0.00040 0.00004 0.00044 -0.00109 D139 3.14140 -0.00001 0.00007 -0.00015 -0.00008 3.14132 D140 0.00069 -0.00002 -0.00005 -0.00042 -0.00048 0.00021 D141 -3.14103 0.00001 -0.00019 0.00017 -0.00001 -3.14104 D142 -0.00232 0.00000 -0.00060 -0.00028 -0.00088 -0.00320 D143 -0.00032 0.00002 -0.00007 0.00045 0.00038 0.00006 D144 3.13838 0.00001 -0.00049 0.00000 -0.00048 3.13790 D145 3.14128 0.00000 0.00005 -0.00001 0.00004 3.14132 D146 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00005 D147 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D148 -3.14128 0.00000 -0.00011 0.00001 -0.00010 -3.14138 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.113934 0.001800 NO RMS Displacement 0.019219 0.001200 NO Predicted change in Energy=-2.159351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471380 -0.162642 -0.092800 2 6 0 2.107283 0.959768 0.461464 3 6 0 2.285371 -1.188783 -0.603679 4 6 0 3.489928 1.055650 0.509477 5 1 0 1.530254 1.774287 0.886639 6 6 0 3.665741 -1.094960 -0.565935 7 1 0 1.811913 -2.056852 -1.044264 8 6 0 4.298154 0.029590 -0.006287 9 1 0 3.951308 1.928249 0.953951 10 1 0 4.267911 -1.895824 -0.976411 11 7 0 5.704801 0.124197 0.037728 12 6 0 6.347034 1.385460 -0.127360 13 6 0 7.387360 1.768471 0.728661 14 6 0 5.953324 2.254313 -1.153611 15 6 0 8.020921 2.996051 0.556698 16 1 0 7.696947 1.100779 1.523617 17 6 0 6.581304 3.486579 -1.308943 18 1 0 5.157164 1.959370 -1.826723 19 6 0 7.619840 3.864036 -0.458126 20 1 0 8.824461 3.278793 1.227583 21 1 0 6.266796 4.147422 -2.109056 22 1 0 8.111776 4.821127 -0.585978 23 6 0 6.498916 -1.037329 0.264371 24 6 0 7.649546 -1.267871 -0.500397 25 6 0 6.146134 -1.957104 1.260449 26 6 0 8.431596 -2.395570 -0.267495 27 1 0 7.927313 -0.560586 -1.272551 28 6 0 6.924784 -3.090277 1.476144 29 1 0 5.262407 -1.780568 1.861720 30 6 0 8.072754 -3.315386 0.717131 31 1 0 9.318967 -2.560925 -0.868258 32 1 0 6.639017 -3.792886 2.251001 33 1 0 8.680307 -4.195629 0.891393 34 6 0 0.023395 -0.299482 -0.153563 35 6 0 -1.920100 -1.053811 -0.486220 36 6 0 -2.122292 0.194447 0.070765 37 6 0 -5.486074 -0.691165 -0.311474 38 6 0 -7.650170 -1.290658 -0.577034 39 6 0 -7.617438 -0.012706 0.010465 40 1 0 -8.542229 -1.840601 -0.826793 41 6 0 -4.057973 -0.569676 -0.262928 42 6 0 -8.618858 0.894149 0.433280 43 1 0 -8.259402 1.826368 0.859831 44 6 0 -9.987046 0.766358 0.382796 45 6 0 -10.814151 1.819063 0.871964 46 6 0 -10.644816 -0.381243 -0.140728 47 7 0 -11.476424 2.679517 1.271728 48 7 0 -11.162042 -1.322866 -0.570338 49 7 0 -0.616161 -1.374321 -0.630876 50 7 0 -3.426434 0.511401 0.216979 51 6 0 -6.333494 -1.709843 -0.775833 52 1 0 -6.023409 -2.647671 -1.209908 53 7 0 -0.857026 0.687391 0.288353 54 1 0 -0.606921 1.584053 0.670589 55 7 0 -3.180866 -1.553291 -0.704647 56 1 0 -3.431695 -2.446012 -1.098610 57 7 0 -6.274462 0.313550 0.154073 58 1 0 -5.896698 1.165476 0.543721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973036 0.0235541 0.0222547 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9701610794 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.56D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 -0.000037 -0.000126 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125869 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008693 0.000005253 0.000002638 2 6 -0.000018840 0.000014568 0.000005904 3 6 0.000005196 -0.000010883 -0.000000826 4 6 0.000014988 -0.000007296 -0.000000406 5 1 -0.000019943 -0.000006437 -0.000005030 6 6 -0.000001686 -0.000002830 -0.000007635 7 1 -0.000003474 -0.000002050 -0.000001751 8 6 -0.000012934 0.000007889 0.000009560 9 1 0.000003601 -0.000000276 -0.000000094 10 1 0.000002588 0.000000179 0.000000676 11 7 0.000015358 -0.000001613 -0.000007069 12 6 -0.000003293 -0.000005889 0.000002662 13 6 -0.000000115 -0.000003467 0.000002279 14 6 -0.000001579 -0.000001058 -0.000001754 15 6 0.000005559 -0.000000363 0.000005942 16 1 0.000000020 -0.000002460 0.000001393 17 6 -0.000004509 0.000000928 -0.000004133 18 1 -0.000000966 -0.000000823 0.000000620 19 6 0.000004105 0.000005976 0.000000971 20 1 -0.000000009 -0.000000403 0.000001116 21 1 0.000001396 0.000000238 0.000001004 22 1 0.000000413 -0.000000922 0.000001254 23 6 -0.000008339 0.000004761 0.000003765 24 6 -0.000000773 0.000001885 0.000000264 25 6 -0.000001828 -0.000000015 0.000002869 26 6 0.000004657 0.000002781 -0.000006495 27 1 0.000000768 0.000001205 -0.000000665 28 6 -0.000001060 -0.000005798 0.000003791 29 1 -0.000001677 -0.000001140 -0.000000200 30 6 0.000002824 -0.000005978 0.000000475 31 1 -0.000000146 -0.000001600 0.000000310 32 1 -0.000000087 -0.000001284 -0.000000216 33 1 -0.000000565 -0.000000618 0.000000032 34 6 -0.000007953 0.000007453 0.000002838 35 6 0.000005597 0.000001976 0.000006466 36 6 -0.000016893 0.000006670 -0.000003904 37 6 0.000011842 -0.000006913 -0.000013650 38 6 0.000012111 -0.000011669 -0.000012616 39 6 -0.000008431 0.000010913 0.000003434 40 1 -0.000002297 0.000003562 0.000002236 41 6 0.000008696 -0.000013849 -0.000017456 42 6 0.000005547 -0.000009516 -0.000006273 43 1 0.000003704 0.000002908 -0.000000094 44 6 -0.000028140 0.000014511 0.000006697 45 6 0.000027994 -0.000006115 -0.000009087 46 6 0.000017493 -0.000002011 0.000001340 47 7 -0.000014940 0.000008397 0.000005959 48 7 -0.000008725 -0.000004387 -0.000005253 49 7 0.000002414 -0.000013255 -0.000016171 50 7 0.000001313 0.000009147 0.000012283 51 6 -0.000015121 0.000001879 0.000007232 52 1 0.000003342 -0.000002390 -0.000001776 53 7 0.000013224 -0.000021326 0.000001417 54 1 0.000013820 0.000018112 0.000005925 55 7 -0.000005016 0.000025418 0.000003115 56 1 -0.000000282 -0.000012731 0.000006882 57 7 -0.000021016 0.000002807 0.000007816 58 1 0.000013377 0.000007947 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028140 RMS 0.000008215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046481 RMS 0.000006697 Search for a local minimum. Step number 19 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.03D-07 DEPred=-2.16D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.38D-02 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00358 0.00885 0.01344 0.01435 Eigenvalues --- 0.01487 0.01692 0.01788 0.01813 0.01842 Eigenvalues --- 0.01862 0.01883 0.01888 0.01899 0.01912 Eigenvalues --- 0.01922 0.01932 0.02020 0.02030 0.02046 Eigenvalues --- 0.02064 0.02092 0.02094 0.02095 0.02105 Eigenvalues --- 0.02112 0.02135 0.02137 0.02138 0.02146 Eigenvalues --- 0.02147 0.02152 0.02156 0.02168 0.02171 Eigenvalues --- 0.02171 0.02172 0.02177 0.02181 0.02181 Eigenvalues --- 0.02184 0.02188 0.02189 0.02191 0.02192 Eigenvalues --- 0.02206 0.02207 0.02247 0.02422 0.02425 Eigenvalues --- 0.02536 0.04247 0.04910 0.04912 0.05316 Eigenvalues --- 0.06115 0.07268 0.12677 0.14987 0.15843 Eigenvalues --- 0.15920 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16013 0.16018 0.16028 Eigenvalues --- 0.16064 0.16192 0.20029 0.21696 0.21927 Eigenvalues --- 0.21984 0.22001 0.22010 0.22414 0.22684 Eigenvalues --- 0.22968 0.23159 0.23438 0.23528 0.23773 Eigenvalues --- 0.23954 0.24029 0.24287 0.24524 0.24876 Eigenvalues --- 0.24988 0.25000 0.25000 0.25008 0.25026 Eigenvalues --- 0.25140 0.25558 0.27270 0.27952 0.32486 Eigenvalues --- 0.35289 0.35461 0.35479 0.35483 0.35483 Eigenvalues --- 0.35534 0.35556 0.35593 0.35601 0.35608 Eigenvalues --- 0.35609 0.35642 0.35694 0.35720 0.35782 Eigenvalues --- 0.36151 0.36444 0.37869 0.39376 0.40052 Eigenvalues --- 0.40456 0.41169 0.41383 0.41467 0.41583 Eigenvalues --- 0.41835 0.41924 0.41999 0.42095 0.42220 Eigenvalues --- 0.42245 0.42281 0.42701 0.43441 0.43954 Eigenvalues --- 0.44416 0.44940 0.44989 0.45604 0.45824 Eigenvalues --- 0.45865 0.46039 0.46149 0.46270 0.46502 Eigenvalues --- 0.46610 0.46687 0.46759 0.46795 0.47099 Eigenvalues --- 0.47123 0.47188 0.48048 0.49472 0.50399 Eigenvalues --- 0.50969 0.53066 0.53912 0.54400 0.56760 Eigenvalues --- 0.60153 1.29968 1.32105 Eigenvalue 1 is 2.07D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.45806 0.45080 0.45040 0.44314 -0.21286 D108 D94 D92 D2 D4 1 -0.19979 0.19651 0.18968 0.08096 0.07383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.53115472D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88374 0.68066 -0.61680 0.00638 0.04601 Iteration 1 RMS(Cart)= 0.01283651 RMS(Int)= 0.00004248 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65329 -0.00001 0.00000 0.00000 0.00000 2.65329 R2 2.65676 0.00001 -0.00003 0.00003 0.00000 2.65676 R3 2.75088 -0.00001 -0.00004 0.00001 -0.00004 2.75085 R4 2.62067 0.00001 -0.00001 0.00000 -0.00001 2.62066 R5 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R6 2.61551 0.00000 0.00001 -0.00001 0.00000 2.61552 R7 2.04564 0.00000 0.00001 0.00000 0.00001 2.04565 R8 2.65373 0.00000 0.00002 0.00001 0.00002 2.65375 R9 2.04567 0.00000 0.00000 0.00000 0.00001 2.04568 R10 2.65758 0.00001 0.00001 0.00001 0.00002 2.65760 R11 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 R12 2.66548 0.00001 -0.00001 0.00000 0.00000 2.66548 R13 2.69278 0.00000 0.00001 0.00000 0.00001 2.69279 R14 2.69319 0.00000 0.00000 -0.00001 -0.00001 2.69318 R15 2.64680 0.00000 0.00000 0.00001 0.00000 2.64680 R16 2.64771 0.00000 -0.00001 0.00001 0.00000 2.64771 R17 2.63067 0.00001 -0.00001 0.00001 0.00000 2.63067 R18 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R19 2.63003 0.00000 0.00000 0.00000 0.00001 2.63003 R20 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 R21 2.63489 0.00001 0.00000 0.00001 0.00001 2.63490 R22 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R23 2.63542 0.00001 -0.00001 0.00001 0.00001 2.63543 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04787 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64695 0.00000 0.00000 0.00001 0.00001 2.64695 R27 2.64738 0.00001 0.00001 0.00001 0.00002 2.64740 R28 2.63042 0.00000 -0.00001 0.00000 -0.00001 2.63041 R29 2.04722 0.00000 -0.00001 0.00000 0.00000 2.04722 R30 2.62998 0.00001 0.00000 0.00001 0.00001 2.62999 R31 2.04725 0.00000 -0.00001 0.00000 -0.00001 2.04724 R32 2.63501 0.00001 0.00000 0.00001 0.00001 2.63502 R33 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0.00001 -0.00006 -0.00018 D128 -3.14013 0.00000 -0.00007 0.00004 -0.00003 -3.14016 D129 3.14046 0.00000 -0.00004 -0.00001 -0.00005 3.14041 D130 0.00045 0.00000 -0.00004 0.00002 -0.00002 0.00043 D131 -3.14153 0.00000 -0.00003 0.00001 -0.00003 -3.14156 D132 0.00033 0.00000 -0.00011 0.00002 -0.00009 0.00024 D133 0.00107 0.00000 -0.00015 0.00002 -0.00013 0.00094 D134 -3.14026 0.00000 -0.00022 0.00003 -0.00019 -3.14045 D135 -0.00017 0.00000 -0.00002 0.00005 0.00003 -0.00013 D136 3.14126 0.00000 0.00021 0.00000 0.00021 3.14146 D137 3.14067 0.00000 0.00007 0.00004 0.00011 3.14078 D138 -0.00109 0.00000 0.00030 -0.00001 0.00028 -0.00081 D139 3.14132 0.00000 0.00014 -0.00002 0.00011 3.14143 D140 0.00021 0.00000 0.00016 -0.00007 0.00009 0.00030 D141 -3.14104 0.00000 -0.00022 0.00000 -0.00022 -3.14126 D142 -0.00320 0.00000 -0.00041 -0.00025 -0.00066 -0.00387 D143 0.00006 -0.00001 -0.00025 0.00005 -0.00020 -0.00014 D144 3.13790 -0.00001 -0.00044 -0.00020 -0.00064 3.13726 D145 3.14132 0.00000 0.00005 0.00000 0.00004 3.14136 D146 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D147 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 D148 -3.14138 0.00000 -0.00007 0.00001 -0.00006 -3.14144 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.076470 0.001800 NO RMS Displacement 0.012840 0.001200 NO Predicted change in Energy=-2.433598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471362 -0.165763 -0.087426 2 6 0 2.106987 0.955088 0.470301 3 6 0 2.285529 -1.189346 -0.603129 4 6 0 3.489605 1.052345 0.516107 5 1 0 1.529692 1.766269 0.901469 6 6 0 3.665864 -1.094186 -0.567433 7 1 0 1.812192 -2.056317 -1.046017 8 6 0 4.298025 0.029154 -0.005054 9 1 0 3.950874 1.923485 0.963556 10 1 0 4.268181 -1.892886 -0.981895 11 7 0 5.704634 0.125415 0.036526 12 6 0 6.344816 1.388127 -0.125469 13 6 0 7.386315 1.769579 0.729825 14 6 0 5.947881 2.260013 -1.147901 15 6 0 8.017898 2.998594 0.560864 16 1 0 7.698355 1.099545 1.521847 17 6 0 6.573917 3.493648 -1.300216 18 1 0 5.150766 1.966325 -1.820435 19 6 0 7.613649 3.869543 -0.450165 20 1 0 8.822389 3.280095 1.231130 21 1 0 6.256950 4.156831 -2.097418 22 1 0 8.104071 4.827716 -0.575703 23 6 0 6.500857 -1.035841 0.257038 24 6 0 7.650556 -1.261412 -0.510616 25 6 0 6.151205 -1.960299 1.249895 26 6 0 8.434778 -2.388822 -0.283730 27 1 0 7.925906 -0.550481 -1.280282 28 6 0 6.932007 -3.093129 1.459547 29 1 0 5.268207 -1.787624 1.853348 30 6 0 8.079049 -3.313291 0.697672 31 1 0 9.321394 -2.550275 -0.886666 32 1 0 6.648656 -3.799390 2.231967 33 1 0 8.688275 -4.193282 0.867284 34 6 0 0.023417 -0.303492 -0.146655 35 6 0 -1.920015 -1.061464 -0.471075 36 6 0 -2.122272 0.193473 0.070675 37 6 0 -5.486035 -0.696052 -0.302550 38 6 0 -7.650183 -1.298003 -0.561992 39 6 0 -7.617352 -0.012994 0.009933 40 1 0 -8.542295 -1.850634 -0.805554 41 6 0 -4.057921 -0.574345 -0.254683 42 6 0 -8.618699 0.899313 0.421014 43 1 0 -8.259160 1.836516 0.836451 44 6 0 -9.986908 0.771477 0.371103 45 6 0 -10.813931 1.830371 0.846840 46 6 0 -10.644733 -0.382145 -0.138967 47 7 0 -11.476321 2.695743 1.235650 48 7 0 -11.162103 -1.328637 -0.557566 49 7 0 -0.616063 -1.383896 -0.611333 50 7 0 -3.426433 0.512383 0.212374 51 6 0 -6.333550 -1.720048 -0.754900 52 1 0 -6.023544 -2.663215 -1.177318 53 7 0 -0.857007 0.688628 0.283321 54 1 0 -0.606857 1.591844 0.649822 55 7 0 -3.180765 -1.563422 -0.683870 56 1 0 -3.431527 -2.461047 -1.066593 57 7 0 -6.274345 0.314509 0.150322 58 1 0 -5.896421 1.170895 0.529931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973300 0.0235605 0.0222494 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9835145976 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.57D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 -0.000027 -0.000087 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125883 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013068 0.000000449 -0.000001020 2 6 -0.000017554 0.000014738 0.000007392 3 6 -0.000007266 -0.000001454 0.000002379 4 6 0.000016086 -0.000009457 -0.000001218 5 1 -0.000020066 -0.000006839 -0.000005816 6 6 0.000003556 -0.000001614 -0.000004581 7 1 0.000000408 -0.000002968 -0.000002070 8 6 -0.000009944 0.000008300 0.000006547 9 1 0.000000448 -0.000000339 0.000000634 10 1 0.000001156 -0.000000123 0.000000242 11 7 0.000009930 -0.000005945 -0.000005069 12 6 -0.000000085 -0.000000158 0.000001753 13 6 -0.000002317 -0.000003229 0.000000615 14 6 0.000000049 -0.000001994 0.000000503 15 6 0.000003327 0.000000286 0.000004011 16 1 0.000000514 -0.000001198 0.000001187 17 6 -0.000002368 0.000000682 -0.000001356 18 1 -0.000000108 0.000000799 0.000000781 19 6 0.000002258 0.000002273 0.000001726 20 1 -0.000000262 -0.000000642 0.000001398 21 1 0.000001445 0.000000333 0.000001690 22 1 0.000000357 -0.000000702 0.000001939 23 6 -0.000004697 0.000002281 0.000003687 24 6 -0.000004042 0.000002581 0.000001954 25 6 -0.000001804 0.000000245 0.000000545 26 6 0.000002307 0.000001861 -0.000004829 27 1 0.000001847 -0.000000349 -0.000000563 28 6 0.000001308 -0.000005066 0.000000543 29 1 -0.000001120 -0.000002227 -0.000000622 30 6 0.000001433 -0.000002220 -0.000000983 31 1 -0.000000305 -0.000001210 0.000000021 32 1 -0.000000085 -0.000001137 -0.000000884 33 1 -0.000000614 -0.000000756 -0.000000537 34 6 -0.000006154 -0.000003633 -0.000004785 35 6 -0.000006817 0.000008374 0.000011731 36 6 -0.000010660 -0.000002515 -0.000005666 37 6 0.000005141 -0.000006901 -0.000006345 38 6 0.000003883 -0.000002728 -0.000005096 39 6 -0.000006217 0.000000428 -0.000000557 40 1 -0.000000859 0.000002719 0.000002015 41 6 0.000005953 -0.000008308 -0.000004737 42 6 0.000004379 -0.000004313 -0.000003699 43 1 0.000001349 0.000001907 -0.000000509 44 6 -0.000009932 0.000006998 0.000002610 45 6 0.000008041 -0.000009702 -0.000004432 46 6 0.000006451 0.000005188 0.000000739 47 7 -0.000005186 0.000007922 0.000003115 48 7 -0.000003096 -0.000003290 -0.000002755 49 7 0.000014551 -0.000010939 -0.000007063 50 7 -0.000003333 0.000008833 0.000007589 51 6 -0.000002917 0.000004890 0.000004141 52 1 0.000002161 -0.000002193 -0.000002247 53 7 0.000005205 -0.000010820 0.000001986 54 1 0.000015919 0.000013437 0.000006333 55 7 -0.000003779 0.000017802 -0.000010978 56 1 0.000000441 -0.000007566 0.000006646 57 7 -0.000005329 0.000004190 0.000002242 58 1 0.000003945 0.000005018 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020066 RMS 0.000005661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047400 RMS 0.000006199 Search for a local minimum. Step number 20 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.31D-07 DEPred=-2.43D-07 R= 5.37D-01 Trust test= 5.37D-01 RLast= 3.48D-02 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- -0.00548 0.00002 0.00089 0.00612 0.01129 Eigenvalues --- 0.01435 0.01482 0.01593 0.01772 0.01813 Eigenvalues --- 0.01842 0.01862 0.01884 0.01887 0.01903 Eigenvalues --- 0.01914 0.01928 0.01933 0.02023 0.02034 Eigenvalues --- 0.02043 0.02064 0.02092 0.02094 0.02096 Eigenvalues --- 0.02105 0.02113 0.02135 0.02137 0.02139 Eigenvalues --- 0.02146 0.02147 0.02152 0.02156 0.02169 Eigenvalues --- 0.02171 0.02171 0.02172 0.02180 0.02181 Eigenvalues --- 0.02181 0.02185 0.02189 0.02190 0.02191 Eigenvalues --- 0.02192 0.02204 0.02220 0.02286 0.02424 Eigenvalues --- 0.02429 0.02546 0.04220 0.04910 0.04915 Eigenvalues --- 0.05998 0.07396 0.08092 0.13974 0.15906 Eigenvalues --- 0.15939 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16015 0.16026 Eigenvalues --- 0.16119 0.16321 0.18691 0.21633 0.21850 Eigenvalues --- 0.21961 0.22001 0.22004 0.22310 0.22660 Eigenvalues --- 0.22977 0.23094 0.23353 0.23521 0.23716 Eigenvalues --- 0.23959 0.24051 0.24173 0.24423 0.24785 Eigenvalues --- 0.24963 0.24999 0.25000 0.25005 0.25022 Eigenvalues --- 0.25132 0.25317 0.27428 0.27730 0.31566 Eigenvalues --- 0.35273 0.35440 0.35479 0.35483 0.35483 Eigenvalues --- 0.35535 0.35556 0.35592 0.35599 0.35607 Eigenvalues --- 0.35608 0.35641 0.35692 0.35723 0.35757 Eigenvalues --- 0.36098 0.36442 0.37013 0.38713 0.40065 Eigenvalues --- 0.40472 0.40790 0.41317 0.41501 0.41555 Eigenvalues --- 0.41773 0.41882 0.41979 0.42069 0.42231 Eigenvalues --- 0.42240 0.42300 0.42376 0.43215 0.43954 Eigenvalues --- 0.44407 0.44933 0.44980 0.45088 0.45823 Eigenvalues --- 0.45835 0.46032 0.46147 0.46275 0.46379 Eigenvalues --- 0.46568 0.46697 0.46759 0.46776 0.47027 Eigenvalues --- 0.47107 0.47166 0.48060 0.49269 0.50189 Eigenvalues --- 0.50828 0.52972 0.53452 0.54946 0.58757 Eigenvalues --- 0.67360 1.29970 1.31178 Eigenvalue 2 is 1.64D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.45471 0.44869 0.43938 0.43336 -0.21414 D94 D108 D92 D2 D4 1 0.20229 -0.19816 0.18862 0.07903 0.07311 Use linear search instead of GDIIS. RFO step: Lambda=-5.48157899D-03 EMin=-5.48157601D-03 I= 1 Eig= -5.48D-03 Dot1= -1.29D-08 I= 1 Stepn= -1.88D-01 RXN= 1.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.29D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.87D-01 in eigenvector direction(s). Step.Grad= -1.77D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04001473 RMS(Int)= 0.00045684 Iteration 2 RMS(Cart)= 0.00112866 RMS(Int)= 0.00008983 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00008983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65329 -0.00001 0.00000 0.00054 0.00054 2.65383 R2 2.65676 0.00000 0.00000 -0.00336 -0.00336 2.65340 R3 2.75085 -0.00001 0.00000 0.00034 0.00034 2.75119 R4 2.62066 0.00001 0.00000 -0.00235 -0.00235 2.61831 R5 2.05032 0.00000 0.00000 0.00063 0.00063 2.05095 R6 2.61552 0.00000 0.00000 0.00202 0.00202 2.61754 R7 2.04565 0.00000 0.00000 -0.00038 -0.00038 2.04527 R8 2.65375 0.00000 0.00000 0.00258 0.00258 2.65633 R9 2.04568 0.00000 0.00000 -0.00025 -0.00025 2.04543 R10 2.65760 0.00001 0.00000 -0.00162 -0.00162 2.65598 R11 2.04622 0.00000 0.00000 -0.00004 -0.00004 2.04618 R12 2.66548 0.00001 0.00000 -0.00345 -0.00345 2.66203 R13 2.69279 0.00000 0.00000 0.00146 0.00146 2.69425 R14 2.69318 0.00000 0.00000 0.00182 0.00182 2.69500 R15 2.64680 0.00000 0.00000 -0.00025 -0.00025 2.64655 R16 2.64771 0.00000 0.00000 0.00013 0.00013 2.64785 R17 2.63067 0.00000 0.00000 -0.00050 -0.00050 2.63017 R18 2.04721 0.00000 0.00000 -0.00039 -0.00039 2.04681 R19 2.63003 0.00000 0.00000 -0.00051 -0.00051 2.62952 R20 2.04750 0.00000 0.00000 -0.00036 -0.00036 2.04713 R21 2.63490 0.00000 0.00000 -0.00152 -0.00152 2.63338 R22 2.04903 0.00000 0.00000 0.00021 0.00021 2.04924 R23 2.63543 0.00000 0.00000 -0.00120 -0.00120 2.63423 R24 2.04912 0.00000 0.00000 0.00017 0.00017 2.04929 R25 2.04786 0.00000 0.00000 0.00021 0.00021 2.04807 R26 2.64695 0.00000 0.00000 -0.00124 -0.00124 2.64571 R27 2.64740 0.00000 0.00000 -0.00048 -0.00048 2.64692 R28 2.63041 0.00000 0.00000 0.00004 0.00004 2.63045 R29 2.04722 0.00000 0.00000 -0.00038 -0.00038 2.04684 R30 2.62999 0.00001 0.00000 -0.00062 -0.00062 2.62936 R31 2.04724 0.00000 0.00000 -0.00011 -0.00011 2.04713 R32 2.63502 0.00000 0.00000 -0.00169 -0.00169 2.63333 R33 2.04901 0.00000 0.00000 0.00020 0.00020 2.04921 R34 2.63522 0.00000 0.00000 -0.00070 -0.00070 2.63452 R35 2.04905 0.00000 0.00000 0.00013 0.00013 2.04917 R36 2.04781 0.00000 0.00000 0.00025 0.00025 2.04806 R37 2.52979 0.00000 0.00000 -0.00418 -0.00414 2.52565 R38 2.63502 -0.00001 0.00000 0.00153 0.00159 2.63660 R39 2.61115 0.00000 0.00000 -0.00059 -0.00056 2.61060 R40 2.55213 0.00002 0.00000 0.00474 0.00471 2.55684 R41 2.59570 0.00000 0.00000 -0.00266 -0.00267 2.59303 R42 2.55121 0.00000 0.00000 0.00117 0.00125 2.55246 R43 2.59883 0.00000 0.00000 -0.00243 -0.00244 2.59639 R44 2.71004 0.00000 0.00000 -0.00129 -0.00129 2.70874 R45 2.65335 0.00000 0.00000 0.00004 0.00004 2.65338 R46 2.56875 0.00001 0.00000 -0.00593 -0.00593 2.56282 R47 2.65869 0.00000 0.00000 -0.00369 -0.00369 2.65501 R48 2.03581 0.00000 0.00000 -0.00017 -0.00017 2.03565 R49 2.63809 0.00000 0.00000 0.00179 0.00179 2.63987 R50 2.67514 0.00000 0.00000 0.00089 0.00089 2.67603 R51 2.62572 0.00000 0.00000 0.00343 0.00344 2.62916 R52 2.53385 0.00000 0.00000 -0.00723 -0.00727 2.52658 R53 2.62657 -0.00001 0.00000 0.00895 0.00884 2.63541 R54 2.05295 0.00000 0.00000 -0.00095 -0.00095 2.05199 R55 2.59851 0.00000 0.00000 -0.00106 -0.00106 2.59746 R56 2.69347 0.00000 0.00000 0.00311 0.00311 2.69659 R57 2.68830 0.00000 0.00000 -0.00185 -0.00185 2.68645 R58 2.18654 0.00001 0.00000 -0.00156 -0.00156 2.18498 R59 2.18649 0.00001 0.00000 -0.00093 -0.00093 2.18556 R60 2.03890 0.00000 0.00000 -0.00039 -0.00039 2.03850 R61 1.90169 0.00002 0.00000 -0.00102 -0.00102 1.90067 R62 1.90393 0.00000 0.00000 -0.00175 -0.00175 1.90218 R63 1.90884 0.00001 0.00000 -0.00268 -0.00268 1.90616 A1 2.05415 0.00002 0.00000 -0.00160 -0.00160 2.05255 A2 2.14360 -0.00005 0.00000 0.00066 0.00066 2.14426 A3 2.08543 0.00003 0.00000 0.00093 0.00094 2.08637 A4 2.11817 -0.00001 0.00000 0.00055 0.00055 2.11872 A5 2.11043 -0.00002 0.00000 -0.00080 -0.00080 2.10963 A6 2.05434 0.00003 0.00000 0.00023 0.00023 2.05457 A7 2.11534 -0.00001 0.00000 0.00175 0.00175 2.11709 A8 2.07140 0.00001 0.00000 0.00239 0.00239 2.07379 A9 2.09635 0.00000 0.00000 -0.00413 -0.00413 2.09223 A10 2.10666 0.00000 0.00000 0.00159 0.00159 2.10825 A11 2.08853 0.00000 0.00000 -0.00351 -0.00351 2.08502 A12 2.08798 0.00000 0.00000 0.00191 0.00191 2.08989 A13 2.11009 0.00000 0.00000 0.00031 0.00031 2.11039 A14 2.08767 0.00000 0.00000 -0.00301 -0.00301 2.08466 A15 2.08542 0.00000 0.00000 0.00270 0.00270 2.08812 A16 2.06193 0.00000 0.00000 -0.00262 -0.00262 2.05931 A17 2.10996 0.00000 0.00000 0.00168 0.00168 2.11163 A18 2.11130 0.00000 0.00000 0.00092 0.00091 2.11221 A19 2.10034 0.00000 0.00000 0.00323 0.00323 2.10357 A20 2.10145 0.00001 0.00000 -0.00234 -0.00235 2.09910 A21 2.08132 -0.00001 0.00000 -0.00085 -0.00085 2.08047 A22 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 A23 2.10262 0.00000 0.00000 0.00118 0.00118 2.10380 A24 2.07921 0.00000 0.00000 -0.00115 -0.00115 2.07807 A25 2.09866 0.00000 0.00000 0.00036 0.00036 2.09902 A26 2.08539 0.00000 0.00000 0.00064 0.00064 2.08603 A27 2.09913 0.00000 0.00000 -0.00099 -0.00099 2.09814 A28 2.09904 0.00000 0.00000 0.00028 0.00028 2.09932 A29 2.08599 0.00000 0.00000 0.00040 0.00040 2.08638 A30 2.09816 0.00000 0.00000 -0.00068 -0.00068 2.09748 A31 2.10358 0.00000 0.00000 0.00055 0.00055 2.10413 A32 2.08379 0.00000 0.00000 -0.00101 -0.00101 2.08279 A33 2.09574 0.00000 0.00000 0.00047 0.00047 2.09622 A34 2.10315 0.00000 0.00000 0.00047 0.00047 2.10362 A35 2.08413 0.00000 0.00000 -0.00084 -0.00084 2.08329 A36 2.09578 0.00000 0.00000 0.00039 0.00039 2.09617 A37 2.08261 0.00000 0.00000 -0.00049 -0.00049 2.08211 A38 2.10028 0.00000 0.00000 0.00015 0.00015 2.10043 A39 2.10030 0.00000 0.00000 0.00034 0.00034 2.10064 A40 2.10017 -0.00002 0.00000 0.00040 0.00040 2.10056 A41 2.10354 0.00002 0.00000 -0.00086 -0.00086 2.10268 A42 2.07944 0.00000 0.00000 0.00050 0.00050 2.07994 A43 2.09849 0.00000 0.00000 -0.00029 -0.00029 2.09820 A44 2.08553 0.00000 0.00000 0.00099 0.00099 2.08652 A45 2.09917 0.00000 0.00000 -0.00070 -0.00070 2.09847 A46 2.09886 0.00000 0.00000 -0.00057 -0.00057 2.09830 A47 2.08634 0.00000 0.00000 -0.00035 -0.00035 2.08599 A48 2.09798 0.00000 0.00000 0.00092 0.00092 2.09890 A49 2.10363 0.00000 0.00000 -0.00001 -0.00001 2.10362 A50 2.08363 0.00000 0.00000 -0.00066 -0.00066 2.08297 A51 2.09584 0.00000 0.00000 0.00069 0.00069 2.09653 A52 2.10329 0.00000 0.00000 0.00018 0.00018 2.10346 A53 2.08390 0.00000 0.00000 -0.00046 -0.00046 2.08344 A54 2.09591 0.00000 0.00000 0.00029 0.00029 2.09620 A55 2.08254 0.00000 0.00000 0.00021 0.00021 2.08275 A56 2.10032 0.00000 0.00000 0.00011 0.00011 2.10043 A57 2.10032 0.00000 0.00000 -0.00032 -0.00032 2.10001 A58 2.17199 0.00003 0.00000 0.00221 0.00221 2.17420 A59 2.15098 -0.00004 0.00000 -0.00252 -0.00252 2.14846 A60 1.96021 0.00001 0.00000 0.00029 0.00024 1.96045 A61 1.98109 0.00001 0.00000 -0.00393 -0.00392 1.97717 A62 1.83204 0.00000 0.00000 0.00294 0.00263 1.83467 A63 2.47005 0.00000 0.00000 0.00100 0.00129 2.47134 A64 1.97914 0.00000 0.00000 -0.00123 -0.00148 1.97767 A65 1.82653 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D38 -0.77635 0.00000 0.00000 -0.00559 -0.00559 -0.78193 D39 -0.78048 0.00000 0.00000 -0.00835 -0.00835 -0.78884 D40 2.35210 0.00000 0.00000 -0.00260 -0.00260 2.34950 D41 3.13107 0.00000 0.00000 0.00113 0.00113 3.13221 D42 -0.00738 0.00000 0.00000 -0.00016 -0.00017 -0.00755 D43 -0.00234 0.00000 0.00000 -0.00003 -0.00003 -0.00237 D44 -3.14080 0.00000 0.00000 -0.00133 -0.00133 3.14106 D45 3.13888 0.00000 0.00000 -0.00020 -0.00020 3.13867 D46 -0.00435 0.00000 0.00000 -0.00184 -0.00184 -0.00619 D47 -0.01090 0.00000 0.00000 0.00096 0.00096 -0.00994 D48 3.12906 0.00000 0.00000 -0.00068 -0.00068 3.12838 D49 0.01195 0.00000 0.00000 -0.00094 -0.00094 0.01101 D50 3.14124 0.00000 0.00000 0.00055 0.00055 -3.14140 D51 -3.13281 0.00000 0.00000 0.00037 0.00037 -3.13243 D52 -0.00352 0.00000 0.00000 0.00187 0.00187 -0.00165 D53 0.01472 0.00000 0.00000 -0.00091 -0.00091 0.01381 D54 3.13957 0.00000 0.00000 0.00014 0.00014 3.13971 D55 -3.12522 0.00000 0.00000 0.00073 0.00073 -3.12449 D56 -0.00038 0.00000 0.00000 0.00178 0.00178 0.00141 D57 -0.00821 0.00000 0.00000 0.00098 0.00098 -0.00722 D58 3.13606 0.00000 0.00000 0.00019 0.00019 3.13625 D59 -3.13741 0.00000 0.00000 -0.00051 -0.00051 -3.13792 D60 0.00686 0.00000 0.00000 -0.00131 -0.00131 0.00555 D61 -0.00512 0.00000 0.00000 -0.00006 -0.00006 -0.00517 D62 3.13380 0.00000 0.00000 0.00074 0.00074 3.13454 D63 -3.12985 0.00000 0.00000 -0.00110 -0.00110 -3.13096 D64 0.00906 0.00000 0.00000 -0.00030 -0.00030 0.00875 D65 3.12936 0.00000 0.00000 0.00267 0.00267 3.13203 D66 -0.00949 0.00000 0.00000 0.00203 0.00203 -0.00746 D67 -0.00335 0.00000 0.00000 -0.00300 -0.00300 -0.00634 D68 3.14099 0.00000 0.00000 -0.00364 -0.00364 3.13735 D69 3.14044 0.00000 0.00000 -0.00226 -0.00225 3.13819 D70 -0.00060 0.00000 0.00000 -0.00233 -0.00232 -0.00292 D71 -0.01005 0.00000 0.00000 0.00343 0.00343 -0.00662 D72 3.13209 0.00000 0.00000 0.00336 0.00336 3.13545 D73 0.01250 0.00000 0.00000 0.00026 0.00026 0.01277 D74 3.14067 0.00000 0.00000 0.00160 0.00160 -3.14091 D75 -3.13185 0.00000 0.00000 0.00091 0.00091 -3.13095 D76 -0.00368 0.00000 0.00000 0.00225 0.00225 -0.00143 D77 0.01447 0.00000 0.00000 -0.00112 -0.00112 0.01336 D78 3.14132 0.00000 0.00000 -0.00009 -0.00009 3.14122 D79 -3.12767 0.00000 0.00000 -0.00105 -0.00105 -3.12872 D80 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D81 -0.00815 0.00000 0.00000 0.00207 0.00207 -0.00609 D82 3.13454 0.00000 0.00000 0.00008 0.00008 3.13462 D83 -3.13623 0.00000 0.00000 0.00073 0.00073 -3.13550 D84 0.00647 0.00000 0.00000 -0.00126 -0.00126 0.00521 D85 -0.00533 0.00000 0.00000 -0.00164 -0.00164 -0.00697 D86 3.13516 0.00000 0.00000 0.00035 0.00034 3.13550 D87 -3.13207 0.00000 0.00000 -0.00267 -0.00267 -3.13474 D88 0.00842 0.00000 0.00000 -0.00068 -0.00068 0.00774 D89 3.14049 0.00000 0.00000 0.01425 0.01426 -3.12844 D90 0.00122 0.00000 0.00000 0.02413 0.02417 0.02540 D91 -3.14059 0.00000 0.00000 -0.01318 -0.01316 3.12944 D92 0.02793 0.00000 0.00000 0.00356 0.00352 0.03144 D93 -0.00128 0.00000 0.00000 -0.02292 -0.02289 -0.02418 D94 -3.11596 0.00000 0.00000 -0.00618 -0.00622 -3.12218 D95 -3.13940 0.00000 0.00000 0.00098 0.00104 -3.13836 D96 -0.00002 0.00000 0.00000 0.00355 0.00361 0.00359 D97 0.00029 0.00000 0.00000 0.00558 0.00560 0.00589 D98 3.13966 0.00000 0.00000 0.00815 0.00817 -3.13535 D99 -0.00073 0.00000 0.00000 -0.01694 -0.01701 -0.01773 D100 -3.13936 0.00000 0.00000 -0.02408 -0.02409 3.11973 D101 -0.00008 0.00000 0.00000 -0.04466 -0.04448 -0.04457 D102 -3.13741 0.00000 0.00000 -0.01649 -0.01636 3.12942 D103 3.13870 0.00000 0.00000 -0.03788 -0.03774 3.10095 D104 0.00138 0.00000 0.00000 -0.00972 -0.00962 -0.00824 D105 -0.00036 0.00000 0.00000 0.03704 0.03716 0.03680 D106 -3.13847 0.00000 0.00000 0.03300 0.03312 -3.10535 D107 0.00075 0.00000 0.00000 0.01105 0.01097 0.01172 D108 3.11506 0.00000 0.00000 -0.00599 -0.00604 3.10901 D109 3.13904 0.00000 0.00000 0.01487 0.01481 -3.12934 D110 -0.02984 0.00000 0.00000 -0.00217 -0.00221 -0.03205 D111 3.13002 0.00001 0.00000 -0.02918 -0.02920 3.10082 D112 -0.01209 0.00000 0.00000 0.01244 0.01249 0.00039 D113 -0.01098 0.00001 0.00000 -0.01335 -0.01340 -0.02438 D114 3.13009 0.00001 0.00000 0.02827 0.02829 -3.12480 D115 -3.14095 0.00000 0.00000 -0.00578 -0.00591 3.13632 D116 -0.00097 0.00000 0.00000 0.00414 0.00407 0.00310 D117 0.00010 0.00000 0.00000 -0.02011 -0.02013 -0.02002 D118 3.14008 0.00000 0.00000 -0.01019 -0.01014 3.12994 D119 3.14115 0.00000 0.00000 0.00119 0.00108 -3.14095 D120 -0.00044 0.00000 0.00000 -0.00276 -0.00290 -0.00334 D121 0.00002 0.00000 0.00000 0.01346 0.01348 0.01350 D122 -3.14158 0.00000 0.00000 0.00950 0.00950 -3.13208 D123 0.00199 0.00000 0.00000 0.00332 0.00333 0.00532 D124 -3.14041 0.00000 0.00000 0.00005 0.00008 -3.14033 D125 -3.14059 0.00000 0.00000 -0.00781 -0.00783 3.13477 D126 0.00019 0.00000 0.00000 -0.01109 -0.01108 -0.01089 D127 -0.00018 0.00000 0.00000 0.01928 0.01927 0.01909 D128 -3.14016 0.00000 0.00000 0.00936 0.00934 -3.13083 D129 3.14041 0.00000 0.00000 0.00800 0.00803 -3.13475 D130 0.00043 0.00000 0.00000 -0.00192 -0.00191 -0.00148 D131 -3.14156 0.00000 0.00000 -0.00338 -0.00337 3.13826 D132 0.00024 0.00000 0.00000 -0.00249 -0.00248 -0.00224 D133 0.00094 0.00000 0.00000 0.00026 0.00025 0.00118 D134 -3.14045 0.00000 0.00000 0.00115 0.00114 -3.13932 D135 -0.00013 0.00000 0.00000 -0.00155 -0.00156 -0.00169 D136 3.14146 0.00000 0.00000 0.00261 0.00254 -3.13918 D137 3.14078 0.00000 0.00000 -0.00429 -0.00428 3.13650 D138 -0.00081 0.00000 0.00000 -0.00013 -0.00019 -0.00099 D139 3.14143 0.00000 0.00000 -0.02961 -0.02930 3.11213 D140 0.00030 0.00000 0.00000 -0.06707 -0.06713 -0.06683 D141 -3.14126 0.00000 0.00000 0.03517 0.03533 -3.10593 D142 -0.00387 0.00000 0.00000 0.00750 0.00772 0.00385 D143 -0.00014 0.00000 0.00000 0.07289 0.07284 0.07270 D144 3.13726 0.00000 0.00000 0.04522 0.04523 -3.10070 D145 3.14136 0.00000 0.00000 -0.00250 -0.00250 3.13886 D146 -0.00005 0.00000 0.00000 -0.00140 -0.00140 -0.00145 D147 -0.00003 0.00000 0.00000 -0.00162 -0.00162 -0.00165 D148 -3.14144 0.00000 0.00000 -0.00052 -0.00052 3.14122 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.219681 0.001800 NO RMS Displacement 0.039961 0.001200 NO Predicted change in Energy=-9.605905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472575 -0.150507 -0.092411 2 6 0 2.113297 0.973787 0.453142 3 6 0 2.283002 -1.183583 -0.589913 4 6 0 3.495031 1.064223 0.501917 5 1 0 1.538646 1.793165 0.873031 6 6 0 3.664844 -1.095746 -0.552304 7 1 0 1.809803 -2.056549 -1.020509 8 6 0 4.302169 0.031571 -0.006083 9 1 0 3.956092 1.938469 0.943154 10 1 0 4.260770 -1.905530 -0.954255 11 7 0 5.707323 0.119259 0.041392 12 6 0 6.359879 1.377834 -0.109857 13 6 0 7.401145 1.744241 0.752053 14 6 0 5.975213 2.261593 -1.126868 15 6 0 8.043762 2.968800 0.594948 16 1 0 7.704171 1.066927 1.541094 17 6 0 6.613419 3.490071 -1.267452 18 1 0 5.178998 1.980761 -1.805620 19 6 0 7.652502 3.850328 -0.410900 20 1 0 8.848268 3.237155 1.270749 21 1 0 6.304923 4.161854 -2.060890 22 1 0 8.152016 4.805113 -0.527016 23 6 0 6.493849 -1.051168 0.254320 24 6 0 7.636787 -1.285939 -0.519447 25 6 0 6.135650 -1.977813 1.241714 26 6 0 8.408789 -2.423539 -0.301554 27 1 0 7.917207 -0.575380 -1.287343 28 6 0 6.904518 -3.120009 1.442273 29 1 0 5.255603 -1.798876 1.847542 30 6 0 8.046704 -3.348127 0.676133 31 1 0 9.291552 -2.591029 -0.908674 32 1 0 6.614736 -3.828048 2.210764 33 1 0 8.646380 -4.236096 0.838900 34 6 0 0.023937 -0.281431 -0.154514 35 6 0 -1.925936 -1.026205 -0.480227 36 6 0 -2.116984 0.243310 0.029955 37 6 0 -5.484470 -0.651645 -0.294992 38 6 0 -7.637680 -1.304445 -0.520488 39 6 0 -7.626217 -0.004401 0.012139 40 1 0 -8.517833 -1.884882 -0.741443 41 6 0 -4.057674 -0.516854 -0.267843 42 6 0 -8.643099 0.898301 0.407609 43 1 0 -8.304817 1.854758 0.794734 44 6 0 -10.007380 0.734691 0.372081 45 6 0 -10.860469 1.783916 0.827728 46 6 0 -10.646156 -0.444189 -0.100333 47 7 0 -11.495966 2.676616 1.196673 48 7 0 -11.121053 -1.426603 -0.483661 49 7 0 -0.621421 -1.369036 -0.586839 50 7 0 -3.419176 0.584644 0.140342 51 6 0 -6.313619 -1.699839 -0.725486 52 1 0 -5.991089 -2.644882 -1.133556 53 7 0 -0.850337 0.726877 0.252456 54 1 0 -0.592753 1.635668 0.597945 55 7 0 -3.187950 -1.512210 -0.712544 56 1 0 -3.445933 -2.407444 -1.093628 57 7 0 -6.287369 0.354606 0.131686 58 1 0 -5.939422 1.232418 0.486438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2985210 0.0235456 0.0222270 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.2566516987 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.92D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001200 0.000163 0.000340 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61032223 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373523 0.000168058 0.000752752 2 6 -0.000960472 0.000071164 -0.000093345 3 6 0.001280179 -0.000890455 -0.000388474 4 6 0.000912370 0.000160711 -0.000105295 5 1 0.000172431 -0.000154996 -0.000005327 6 6 -0.001033732 -0.000331208 -0.000623311 7 1 -0.000328021 -0.000000317 -0.000094173 8 6 -0.001028326 0.000592772 0.000830930 9 1 0.000339000 -0.000018938 -0.000111214 10 1 0.000093148 0.000176048 0.000030762 11 7 0.001067634 0.000088531 -0.000033503 12 6 -0.000285232 -0.000097354 0.000034275 13 6 -0.000142221 -0.000244923 0.000116717 14 6 -0.000022276 -0.000420756 -0.000060725 15 6 0.000541055 -0.000223743 0.000467153 16 1 -0.000003329 -0.000178267 0.000055916 17 6 -0.000424883 0.000172394 -0.000434413 18 1 -0.000137520 -0.000063463 -0.000019481 19 6 0.000162579 0.000548577 -0.000073643 20 1 -0.000068851 0.000051377 -0.000040157 21 1 0.000071391 -0.000015899 0.000028247 22 1 -0.000031754 -0.000068151 -0.000012337 23 6 -0.000468787 0.000265310 -0.000274432 24 6 0.000216400 0.000045597 -0.000024694 25 6 0.000194303 0.000218705 0.000198752 26 6 0.000436627 0.000410906 -0.000392947 27 1 -0.000003892 0.000187358 -0.000038103 28 6 -0.000343516 -0.000155847 0.000425680 29 1 0.000029263 -0.000066422 0.000077250 30 6 0.000150147 -0.000640365 0.000130630 31 1 -0.000070496 -0.000069334 0.000036955 32 1 0.000070444 0.000014244 -0.000012739 33 1 -0.000028290 0.000070596 -0.000007102 34 6 0.000304735 0.000743320 0.003071246 35 6 0.003185670 0.000221593 -0.000865807 36 6 -0.001332658 0.000603322 -0.001126951 37 6 0.001757097 -0.000777667 -0.003889708 38 6 0.000941866 -0.000959943 -0.002285596 39 6 0.000223895 0.001100990 0.001110189 40 1 -0.000171159 0.000280952 0.000013104 41 6 -0.000503668 -0.000822739 -0.009603948 42 6 0.000131794 -0.001086415 -0.000240152 43 1 0.000250190 0.000186506 0.000075940 44 6 -0.004286549 0.000765238 0.000565374 45 6 0.005269088 0.001060439 -0.000982193 46 6 0.002981652 -0.001211820 0.000351857 47 7 -0.002724885 0.000274694 0.000817530 48 7 -0.001591284 -0.000512112 -0.000635196 49 7 -0.001914167 -0.000076554 -0.003851654 50 7 0.001010104 -0.000743629 0.007722285 51 6 -0.001650490 -0.000258452 0.002255103 52 1 0.000346502 -0.000138585 0.000354713 53 7 0.001058605 0.000195169 -0.002247462 54 1 -0.000080151 0.000547521 -0.000020968 55 7 -0.000986555 0.000709243 0.006551955 56 1 -0.000176962 -0.001097251 0.000871825 57 7 -0.003787356 0.001038944 0.001412034 58 1 0.001762836 0.000355328 0.000235878 ------------------------------------------------------------------- Cartesian Forces: Max 0.009603948 RMS 0.001504377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004452446 RMS 0.000699994 Search for a local minimum. Step number 21 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 20 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.03984191 RMS(Int)= 0.00044769 Iteration 2 RMS(Cart)= 0.00114498 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00008 -0.00054 0.00000 -0.00054 2.65329 R2 2.65340 0.00094 0.00336 0.00000 0.00336 2.65676 R3 2.75119 -0.00004 -0.00034 0.00000 -0.00034 2.75085 R4 2.61831 0.00071 0.00235 0.00000 0.00235 2.62066 R5 2.05095 -0.00021 -0.00063 0.00000 -0.00063 2.05032 R6 2.61754 -0.00049 -0.00202 0.00000 -0.00202 2.61552 R7 2.04527 0.00018 0.00038 0.00000 0.00038 2.04565 R8 2.65633 -0.00051 -0.00258 0.00000 -0.00258 2.65375 R9 2.04543 0.00008 0.00025 0.00000 0.00025 2.04568 R10 2.65598 0.00071 0.00162 0.00000 0.00162 2.65760 R11 2.04618 -0.00009 0.00004 0.00000 0.00004 2.04622 R12 2.66203 0.00090 0.00345 0.00000 0.00345 2.66548 R13 2.69425 -0.00064 -0.00146 0.00000 -0.00146 2.69279 R14 2.69500 -0.00011 -0.00182 0.00000 -0.00182 2.69318 R15 2.64655 0.00005 0.00025 0.00000 0.00025 2.64680 R16 2.64785 -0.00006 -0.00013 0.00000 -0.00013 2.64771 R17 2.63017 0.00029 0.00050 0.00000 0.00050 2.63067 R18 2.04681 0.00015 0.00039 0.00000 0.00039 2.04721 R19 2.62952 0.00024 0.00051 0.00000 0.00051 2.63003 R20 2.04713 0.00013 0.00036 0.00000 0.00036 2.04750 R21 2.63338 0.00068 0.00152 0.00000 0.00152 2.63490 R22 2.04924 -0.00006 -0.00021 0.00000 -0.00021 2.04903 R23 2.63423 0.00058 0.00120 0.00000 0.00120 2.63543 R24 2.04929 -0.00005 -0.00017 0.00000 -0.00017 2.04912 R25 2.04807 -0.00007 -0.00021 0.00000 -0.00021 2.04786 R26 2.64571 0.00031 0.00124 0.00000 0.00124 2.64695 R27 2.64692 0.00029 0.00048 0.00000 0.00048 2.64740 R28 2.63045 0.00020 -0.00004 0.00000 -0.00004 2.63041 R29 2.04684 0.00015 0.00038 0.00000 0.00038 2.04722 R30 2.62936 0.00025 0.00062 0.00000 0.00062 2.62999 R31 2.04713 0.00001 0.00011 0.00000 0.00011 2.04724 R32 2.63333 0.00063 0.00169 0.00000 0.00169 2.63502 R33 2.04921 -0.00007 -0.00020 0.00000 -0.00020 2.04901 R34 2.63452 0.00042 0.00070 0.00000 0.00070 2.63522 R35 2.04917 -0.00004 -0.00013 0.00000 -0.00013 2.04905 R36 2.04806 -0.00007 -0.00025 0.00000 -0.00025 2.04781 R37 2.52565 0.00142 0.00414 0.00000 0.00414 2.52979 R38 2.63660 -0.00030 -0.00159 0.00000 -0.00159 2.63502 R39 2.61060 0.00024 0.00056 0.00000 0.00056 2.61115 R40 2.55684 -0.00138 -0.00471 0.00000 -0.00471 2.55213 R41 2.59303 0.00096 0.00267 0.00000 0.00267 2.59570 R42 2.55246 -0.00001 -0.00125 0.00000 -0.00125 2.55121 R43 2.59639 0.00073 0.00244 0.00000 0.00244 2.59883 R44 2.70874 0.00055 0.00129 0.00000 0.00129 2.71004 R45 2.65338 0.00020 -0.00004 0.00000 -0.00004 2.65335 R46 2.56282 0.00201 0.00593 0.00000 0.00593 2.56875 R47 2.65501 0.00134 0.00369 0.00000 0.00369 2.65869 R48 2.03565 -0.00001 0.00017 0.00000 0.00017 2.03581 R49 2.63987 -0.00039 -0.00179 0.00000 -0.00179 2.63809 R50 2.67603 -0.00037 -0.00089 0.00000 -0.00089 2.67514 R51 2.62916 -0.00056 -0.00344 0.00000 -0.00344 2.62572 R52 2.52658 0.00232 0.00727 0.00000 0.00727 2.53385 R53 2.63541 -0.00192 -0.00884 0.00000 -0.00884 2.62657 R54 2.05199 0.00027 0.00095 0.00000 0.00095 2.05295 R55 2.59746 0.00030 0.00106 0.00000 0.00106 2.59851 R56 2.69659 -0.00059 -0.00311 0.00000 -0.00311 2.69347 R57 2.68645 0.00090 0.00185 0.00000 0.00185 2.68830 R58 2.18498 0.00197 0.00156 0.00000 0.00156 2.18654 R59 2.18556 0.00130 0.00093 0.00000 0.00093 2.18649 R60 2.03850 0.00009 0.00039 0.00000 0.00039 2.03890 R61 1.90067 0.00047 0.00102 0.00000 0.00102 1.90169 R62 1.90218 0.00070 0.00175 0.00000 0.00175 1.90393 R63 1.90616 0.00100 0.00268 0.00000 0.00268 1.90884 A1 2.05255 0.00014 0.00160 0.00000 0.00160 2.05415 A2 2.14426 -0.00007 -0.00066 0.00000 -0.00066 2.14360 A3 2.08637 -0.00006 -0.00094 0.00000 -0.00094 2.08543 A4 2.11872 -0.00008 -0.00055 0.00000 -0.00055 2.11817 A5 2.10963 0.00011 0.00080 0.00000 0.00080 2.11043 A6 2.05457 -0.00004 -0.00023 0.00000 -0.00023 2.05434 A7 2.11709 -0.00025 -0.00175 0.00000 -0.00175 2.11534 A8 2.07379 -0.00016 -0.00239 0.00000 -0.00239 2.07140 A9 2.09223 0.00041 0.00413 0.00000 0.00413 2.09635 A10 2.10825 -0.00017 -0.00159 0.00000 -0.00159 2.10666 A11 2.08502 0.00042 0.00351 0.00000 0.00351 2.08853 A12 2.08989 -0.00026 -0.00191 0.00000 -0.00191 2.08798 A13 2.11039 0.00006 -0.00031 0.00000 -0.00031 2.11009 A14 2.08466 0.00015 0.00301 0.00000 0.00301 2.08767 A15 2.08812 -0.00021 -0.00270 0.00000 -0.00270 2.08542 A16 2.05931 0.00029 0.00262 0.00000 0.00262 2.06193 A17 2.11163 -0.00067 -0.00168 0.00000 -0.00168 2.10996 A18 2.11221 0.00038 -0.00091 0.00000 -0.00091 2.11130 A19 2.10357 -0.00066 -0.00323 0.00000 -0.00323 2.10034 A20 2.09910 0.00125 0.00235 0.00000 0.00235 2.10145 A21 2.08047 -0.00059 0.00085 0.00000 0.00085 2.08132 A22 2.10130 -0.00017 0.00002 0.00000 0.00002 2.10132 A23 2.10380 -0.00023 -0.00118 0.00000 -0.00118 2.10262 A24 2.07807 0.00040 0.00115 0.00000 0.00115 2.07921 A25 2.09902 -0.00009 -0.00036 0.00000 -0.00036 2.09866 A26 2.08603 -0.00006 -0.00064 0.00000 -0.00064 2.08539 A27 2.09814 0.00015 0.00099 0.00000 0.00099 2.09913 A28 2.09932 -0.00007 -0.00028 0.00000 -0.00028 2.09904 A29 2.08638 -0.00003 -0.00040 0.00000 -0.00040 2.08599 A30 2.09748 0.00010 0.00068 0.00000 0.00068 2.09816 A31 2.10413 -0.00016 -0.00055 0.00000 -0.00055 2.10358 A32 2.08279 0.00014 0.00101 0.00000 0.00101 2.08379 A33 2.09622 0.00002 -0.00047 0.00000 -0.00047 2.09574 A34 2.10362 -0.00012 -0.00047 0.00000 -0.00047 2.10315 A35 2.08329 0.00011 0.00084 0.00000 0.00084 2.08413 A36 2.09617 0.00001 -0.00039 0.00000 -0.00039 2.09578 A37 2.08211 0.00004 0.00049 0.00000 0.00049 2.08261 A38 2.10043 -0.00001 -0.00015 0.00000 -0.00015 2.10028 A39 2.10064 -0.00004 -0.00034 0.00000 -0.00034 2.10030 A40 2.10056 -0.00034 -0.00040 0.00000 -0.00040 2.10017 A41 2.10268 0.00036 0.00086 0.00000 0.00086 2.10354 A42 2.07994 -0.00002 -0.00050 0.00000 -0.00050 2.07944 A43 2.09820 0.00006 0.00029 0.00000 0.00029 2.09849 A44 2.08652 -0.00013 -0.00099 0.00000 -0.00099 2.08553 A45 2.09847 0.00007 0.00070 0.00000 0.00070 2.09917 A46 2.09830 0.00010 0.00057 0.00000 0.00057 2.09886 A47 2.08599 0.00005 0.00035 0.00000 0.00035 2.08634 A48 2.09890 -0.00015 -0.00092 0.00000 -0.00092 2.09798 A49 2.10362 -0.00005 0.00001 0.00000 0.00001 2.10363 A50 2.08297 0.00009 0.00066 0.00000 0.00066 2.08363 A51 2.09653 -0.00004 -0.00069 0.00000 -0.00069 2.09584 A52 2.10346 -0.00006 -0.00018 0.00000 -0.00018 2.10329 A53 2.08344 0.00008 0.00046 0.00000 0.00046 2.08390 A54 2.09620 -0.00002 -0.00029 0.00000 -0.00029 2.09591 A55 2.08275 -0.00003 -0.00021 0.00000 -0.00021 2.08254 A56 2.10043 0.00001 -0.00011 0.00000 -0.00011 2.10032 A57 2.10001 0.00003 0.00032 0.00000 0.00032 2.10032 A58 2.17420 -0.00031 -0.00221 0.00000 -0.00221 2.17199 A59 2.14846 0.00033 0.00252 0.00000 0.00252 2.15098 A60 1.96045 -0.00002 -0.00024 0.00000 -0.00024 1.96021 A61 1.97717 0.00072 0.00392 0.00000 0.00392 1.98109 A62 1.83467 -0.00041 -0.00263 0.00000 -0.00263 1.83204 A63 2.47134 -0.00031 -0.00129 0.00000 -0.00129 2.47005 A64 1.97767 0.00004 0.00148 0.00000 0.00148 1.97914 A65 1.82942 -0.00032 -0.00289 0.00000 -0.00289 1.82653 A66 2.47610 0.00028 0.00141 0.00000 0.00141 2.47751 A67 2.29668 0.00180 0.01336 0.00000 0.01336 2.31005 A68 2.11013 -0.00142 -0.01192 0.00000 -0.01192 2.09821 A69 1.87628 -0.00037 -0.00135 0.00000 -0.00135 1.87493 A70 2.19323 -0.00042 -0.00401 0.00000 -0.00401 2.18922 A71 1.88578 0.00021 0.00052 0.00000 0.00052 1.88629 A72 2.20410 0.00022 0.00356 0.00000 0.00356 2.20767 A73 2.33210 0.00048 0.00040 0.00000 0.00040 2.33250 A74 1.85375 -0.00015 -0.00030 0.00000 -0.00030 1.85345 A75 2.09733 -0.00033 -0.00009 0.00000 -0.00009 2.09724 A76 2.16350 -0.00111 -0.01106 0.00000 -0.01106 2.15245 A77 2.15030 0.00167 0.01218 0.00000 0.01218 2.16248 A78 1.96875 -0.00050 -0.00048 0.00000 -0.00048 1.96826 A79 2.02344 -0.00069 -0.00492 0.00000 -0.00492 2.01852 A80 2.25190 0.00103 0.00480 0.00000 0.00480 2.25670 A81 2.00785 -0.00034 0.00012 0.00000 0.00012 2.00797 A82 2.09163 -0.00111 -0.00167 0.00000 -0.00167 2.08996 A83 2.15710 -0.00087 -0.00572 0.00000 -0.00572 2.15138 A84 2.03445 0.00198 0.00739 0.00000 0.00739 2.04184 A85 1.80686 -0.00025 -0.00143 0.00000 -0.00143 1.80543 A86 1.80006 0.00010 -0.00033 0.00000 -0.00033 1.79973 A87 1.87907 0.00027 0.00091 0.00000 0.00091 1.87998 A88 2.20610 -0.00046 -0.00397 0.00000 -0.00397 2.20213 A89 2.19798 0.00020 0.00309 0.00000 0.00309 2.20107 A90 1.85052 -0.00011 0.00100 0.00000 0.00100 1.85152 A91 2.20521 0.00026 0.00155 0.00000 0.00155 2.20676 A92 2.22653 -0.00012 -0.00198 0.00000 -0.00198 2.22455 A93 1.84086 0.00104 0.00474 0.00000 0.00474 1.84560 A94 2.23295 -0.00048 -0.00247 0.00000 -0.00247 2.23049 A95 2.20887 -0.00051 -0.00178 0.00000 -0.00178 2.20709 A96 1.92967 0.00006 0.00045 0.00000 0.00045 1.93012 A97 2.15571 -0.00147 -0.01623 0.00000 -0.01623 2.13947 A98 2.19780 0.00141 0.01579 0.00000 0.01579 2.21359 A99 3.08124 0.00445 0.05096 0.00000 0.05096 3.13220 A100 3.09889 0.00252 0.02556 0.00000 0.02556 3.12445 A101 3.13477 0.00073 0.00845 0.00000 0.00845 3.14322 A102 3.13201 0.00091 0.00945 0.00000 0.00945 3.14145 D1 -0.00098 -0.00004 -0.00165 0.00000 -0.00165 -0.00263 D2 -3.11732 -0.00004 -0.00237 0.00000 -0.00237 -3.11969 D3 3.13682 0.00005 -0.00008 0.00000 -0.00008 3.13674 D4 0.02048 0.00004 -0.00081 0.00000 -0.00081 0.01968 D5 -0.00656 0.00006 0.00233 0.00000 0.00233 -0.00422 D6 -3.13489 0.00010 0.00404 0.00000 0.00404 -3.13085 D7 3.13869 -0.00002 0.00082 0.00000 0.00082 3.13952 D8 0.01036 0.00002 0.00252 0.00000 0.00252 0.01289 D9 -3.06354 -0.00027 -0.01912 0.00000 -0.01912 -3.08266 D10 0.06454 0.00017 -0.00817 0.00000 -0.00817 0.05636 D11 0.07419 -0.00019 -0.01752 0.00000 -0.01752 0.05667 D12 -3.08092 0.00025 -0.00657 0.00000 -0.00657 -3.08749 D13 0.00898 -0.00007 -0.00207 0.00000 -0.00207 0.00691 D14 -3.12520 -0.00006 -0.00315 0.00000 -0.00315 -3.12836 D15 3.12609 -0.00006 -0.00136 0.00000 -0.00136 3.12473 D16 -0.00810 -0.00006 -0.00244 0.00000 -0.00244 -0.01053 D17 0.00618 0.00002 0.00069 0.00000 0.00069 0.00686 D18 -3.13001 0.00004 0.00015 0.00000 0.00015 -3.12986 D19 3.13437 -0.00003 -0.00109 0.00000 -0.00109 3.13328 D20 -0.00182 -0.00001 -0.00162 0.00000 -0.00162 -0.00344 D21 -0.00927 0.00015 0.00502 0.00000 0.00502 -0.00425 D22 3.14158 -0.00009 -0.00269 0.00000 -0.00269 3.13890 D23 3.12490 0.00014 0.00612 0.00000 0.00612 3.13102 D24 -0.00744 -0.00009 -0.00159 0.00000 -0.00159 -0.00902 D25 0.00179 -0.00012 -0.00435 0.00000 -0.00435 -0.00255 D26 3.13413 0.00011 0.00336 0.00000 0.00336 3.13749 D27 3.13797 -0.00014 -0.00380 0.00000 -0.00380 3.13418 D28 -0.01288 0.00009 0.00391 0.00000 0.00391 -0.00897 D29 -0.60148 -0.00006 -0.01522 0.00000 -0.01522 -0.61670 D30 2.52981 -0.00006 -0.01821 0.00000 -0.01821 2.51160 D31 2.54965 -0.00030 -0.02316 0.00000 -0.02316 2.52649 D32 -0.60224 -0.00030 -0.02615 0.00000 -0.02615 -0.62839 D33 2.34915 0.00003 -0.00023 0.00000 -0.00023 2.34892 D34 -0.79956 -0.00002 -0.00140 0.00000 -0.00140 -0.80096 D35 -0.78225 0.00002 0.00272 0.00000 0.00272 -0.77954 D36 2.35222 -0.00002 0.00155 0.00000 0.00155 2.35377 D37 2.36292 0.00002 0.01134 0.00000 0.01134 2.37425 D38 -0.78193 -0.00020 0.00559 0.00000 0.00559 -0.77635 D39 -0.78884 0.00002 0.00835 0.00000 0.00835 -0.78048 D40 2.34950 -0.00021 0.00260 0.00000 0.00260 2.35210 D41 3.13221 -0.00004 -0.00113 0.00000 -0.00113 3.13107 D42 -0.00755 -0.00001 0.00017 0.00000 0.00017 -0.00738 D43 -0.00237 0.00001 0.00003 0.00000 0.00003 -0.00234 D44 3.14106 0.00004 0.00133 0.00000 0.00133 -3.14080 D45 3.13867 0.00001 0.00020 0.00000 0.00020 3.13888 D46 -0.00619 0.00005 0.00184 0.00000 0.00184 -0.00435 D47 -0.00994 -0.00004 -0.00096 0.00000 -0.00096 -0.01090 D48 3.12838 0.00000 0.00068 0.00000 0.00068 3.12906 D49 0.01101 0.00003 0.00094 0.00000 0.00094 0.01195 D50 -3.14140 -0.00001 -0.00055 0.00000 -0.00055 3.14124 D51 -3.13243 0.00000 -0.00037 0.00000 -0.00037 -3.13281 D52 -0.00165 -0.00004 -0.00187 0.00000 -0.00187 -0.00352 D53 0.01381 0.00003 0.00091 0.00000 0.00091 0.01472 D54 3.13971 0.00001 -0.00014 0.00000 -0.00014 3.13957 D55 -3.12449 -0.00001 -0.00073 0.00000 -0.00073 -3.12522 D56 0.00141 -0.00004 -0.00178 0.00000 -0.00178 -0.00038 D57 -0.00722 -0.00004 -0.00098 0.00000 -0.00098 -0.00821 D58 3.13625 -0.00001 -0.00019 0.00000 -0.00019 3.13606 D59 -3.13792 0.00000 0.00051 0.00000 0.00051 -3.13741 D60 0.00555 0.00003 0.00131 0.00000 0.00131 0.00686 D61 -0.00517 0.00001 0.00006 0.00000 0.00006 -0.00512 D62 3.13454 -0.00002 -0.00074 0.00000 -0.00074 3.13380 D63 -3.13096 0.00003 0.00110 0.00000 0.00110 -3.12985 D64 0.00875 0.00001 0.00030 0.00000 0.00030 0.00906 D65 3.13203 -0.00011 -0.00267 0.00000 -0.00267 3.12936 D66 -0.00746 -0.00009 -0.00203 0.00000 -0.00203 -0.00949 D67 -0.00634 0.00011 0.00300 0.00000 0.00300 -0.00335 D68 3.13735 0.00012 0.00364 0.00000 0.00364 3.14099 D69 3.13819 0.00010 0.00225 0.00000 0.00225 3.14044 D70 -0.00292 0.00010 0.00232 0.00000 0.00232 -0.00060 D71 -0.00662 -0.00012 -0.00343 0.00000 -0.00343 -0.01005 D72 3.13545 -0.00012 -0.00336 0.00000 -0.00336 3.13209 D73 0.01277 -0.00002 -0.00026 0.00000 -0.00026 0.01250 D74 -3.14091 -0.00005 -0.00160 0.00000 -0.00160 3.14067 D75 -3.13095 -0.00003 -0.00091 0.00000 -0.00091 -3.13185 D76 -0.00143 -0.00006 -0.00225 0.00000 -0.00225 -0.00368 D77 0.01336 0.00003 0.00112 0.00000 0.00112 0.01447 D78 3.14122 0.00001 0.00009 0.00000 0.00009 3.14132 D79 -3.12872 0.00003 0.00105 0.00000 0.00105 -3.12767 D80 -0.00085 0.00001 0.00002 0.00000 0.00002 -0.00083 D81 -0.00609 -0.00007 -0.00207 0.00000 -0.00207 -0.00815 D82 3.13462 0.00000 -0.00008 0.00000 -0.00008 3.13454 D83 -3.13550 -0.00004 -0.00073 0.00000 -0.00073 -3.13623 D84 0.00521 0.00003 0.00126 0.00000 0.00126 0.00647 D85 -0.00697 0.00007 0.00164 0.00000 0.00164 -0.00533 D86 3.13550 -0.00001 -0.00034 0.00000 -0.00034 3.13516 D87 -3.13474 0.00008 0.00267 0.00000 0.00267 -3.13207 D88 0.00774 0.00001 0.00068 0.00000 0.00068 0.00842 D89 -3.12844 -0.00072 -0.01426 0.00000 -0.01426 3.14049 D90 0.02540 -0.00112 -0.02417 0.00000 -0.02417 0.00122 D91 3.12944 0.00063 0.01315 0.00000 0.01315 -3.14059 D92 0.03144 0.00001 -0.00352 0.00000 -0.00352 0.02793 D93 -0.02418 0.00102 0.02289 0.00000 0.02289 -0.00128 D94 -3.12218 0.00041 0.00622 0.00000 0.00622 -3.11596 D95 -3.13836 -0.00003 -0.00104 0.00000 -0.00104 -3.13940 D96 0.00359 -0.00024 -0.00361 0.00000 -0.00361 -0.00002 D97 0.00589 -0.00020 -0.00560 0.00000 -0.00560 0.00029 D98 -3.13535 -0.00041 -0.00817 0.00000 -0.00817 3.13966 D99 -0.01773 0.00084 0.01701 0.00000 0.01701 -0.00073 D100 3.11973 0.00111 0.02409 0.00000 0.02409 -3.13936 D101 -0.04457 0.00207 0.04448 0.00000 0.04448 -0.00008 D102 3.12942 0.00021 0.01636 0.00000 0.01636 -3.13741 D103 3.10095 0.00181 0.03774 0.00000 0.03774 3.13870 D104 -0.00824 -0.00005 0.00962 0.00000 0.00962 0.00138 D105 0.03680 -0.00190 -0.03716 0.00000 -0.03716 -0.00036 D106 -3.10535 -0.00158 -0.03312 0.00000 -0.03312 -3.13847 D107 0.01172 -0.00044 -0.01097 0.00000 -0.01097 0.00075 D108 3.10901 0.00020 0.00604 0.00000 0.00604 3.11506 D109 -3.12934 -0.00075 -0.01481 0.00000 -0.01481 3.13904 D110 -0.03205 -0.00011 0.00221 0.00000 0.00221 -0.02984 D111 3.10082 0.00139 0.02920 0.00000 0.02920 3.13002 D112 0.00039 -0.00055 -0.01249 0.00000 -0.01249 -0.01209 D113 -0.02438 0.00074 0.01340 0.00000 0.01340 -0.01098 D114 -3.12480 -0.00121 -0.02829 0.00000 -0.02829 3.13009 D115 3.13632 0.00033 0.00591 0.00000 0.00591 -3.14095 D116 0.00310 -0.00014 -0.00407 0.00000 -0.00407 -0.00097 D117 -0.02002 0.00091 0.02013 0.00000 0.02013 0.00010 D118 3.12994 0.00044 0.01014 0.00000 0.01014 3.14008 D119 -3.14095 -0.00004 -0.00108 0.00000 -0.00108 3.14115 D120 -0.00334 0.00010 0.00290 0.00000 0.00290 -0.00044 D121 0.01350 -0.00058 -0.01348 0.00000 -0.01348 0.00002 D122 -3.13208 -0.00044 -0.00950 0.00000 -0.00950 -3.14158 D123 0.00532 -0.00012 -0.00333 0.00000 -0.00333 0.00199 D124 -3.14033 0.00002 -0.00008 0.00000 -0.00008 -3.14041 D125 3.13477 0.00043 0.00783 0.00000 0.00783 -3.14059 D126 -0.01089 0.00056 0.01108 0.00000 0.01108 0.00019 D127 0.01909 -0.00091 -0.01927 0.00000 -0.01927 -0.00018 D128 -3.13083 -0.00044 -0.00934 0.00000 -0.00934 -3.14016 D129 -3.13475 -0.00036 -0.00803 0.00000 -0.00803 3.14041 D130 -0.00148 0.00010 0.00191 0.00000 0.00191 0.00043 D131 3.13826 0.00013 0.00337 0.00000 0.00337 -3.14156 D132 -0.00224 0.00007 0.00248 0.00000 0.00248 0.00024 D133 0.00118 -0.00002 -0.00025 0.00000 -0.00025 0.00094 D134 -3.13932 -0.00007 -0.00114 0.00000 -0.00114 -3.14045 D135 -0.00169 0.00001 0.00156 0.00000 0.00156 -0.00013 D136 -3.13918 -0.00013 -0.00254 0.00000 -0.00254 3.14146 D137 3.13650 0.00012 0.00428 0.00000 0.00428 3.14078 D138 -0.00099 -0.00002 0.00019 0.00000 0.00019 -0.00081 D139 3.11213 0.00150 0.02930 0.00000 0.02930 3.14143 D140 -0.06683 0.00332 0.06713 0.00000 0.06713 0.00030 D141 -3.10593 -0.00181 -0.03533 0.00000 -0.03533 -3.14126 D142 0.00385 0.00002 -0.00772 0.00000 -0.00772 -0.00387 D143 0.07270 -0.00354 -0.07284 0.00000 -0.07284 -0.00014 D144 -3.10070 -0.00171 -0.04523 0.00000 -0.04523 3.13726 D145 3.13886 0.00014 0.00250 0.00000 0.00250 3.14136 D146 -0.00145 0.00009 0.00140 0.00000 0.00140 -0.00005 D147 -0.00165 0.00008 0.00162 0.00000 0.00162 -0.00003 D148 3.14122 0.00004 0.00052 0.00000 0.00052 -3.14144 Item Value Threshold Converged? Maximum Force 0.004452 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.219679 0.001800 NO RMS Displacement 0.039960 0.001200 NO Predicted change in Energy=-1.974897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471362 -0.165763 -0.087426 2 6 0 2.106987 0.955088 0.470300 3 6 0 2.285529 -1.189346 -0.603129 4 6 0 3.489605 1.052345 0.516107 5 1 0 1.529693 1.766269 0.901469 6 6 0 3.665864 -1.094186 -0.567433 7 1 0 1.812192 -2.056317 -1.046017 8 6 0 4.298025 0.029154 -0.005054 9 1 0 3.950874 1.923485 0.963556 10 1 0 4.268181 -1.892886 -0.981894 11 7 0 5.704634 0.125415 0.036526 12 6 0 6.344816 1.388127 -0.125469 13 6 0 7.386315 1.769579 0.729825 14 6 0 5.947882 2.260013 -1.147901 15 6 0 8.017898 2.998593 0.560864 16 1 0 7.698355 1.099545 1.521848 17 6 0 6.573917 3.493648 -1.300216 18 1 0 5.150767 1.966325 -1.820435 19 6 0 7.613649 3.869543 -0.450164 20 1 0 8.822389 3.280095 1.231131 21 1 0 6.256950 4.156831 -2.097418 22 1 0 8.104071 4.827716 -0.575702 23 6 0 6.500857 -1.035841 0.257038 24 6 0 7.650556 -1.261412 -0.510616 25 6 0 6.151205 -1.960299 1.249895 26 6 0 8.434778 -2.388822 -0.283730 27 1 0 7.925906 -0.550481 -1.280282 28 6 0 6.932007 -3.093129 1.459547 29 1 0 5.268207 -1.787624 1.853348 30 6 0 8.079049 -3.313291 0.697672 31 1 0 9.321394 -2.550275 -0.886666 32 1 0 6.648656 -3.799390 2.231967 33 1 0 8.688275 -4.193283 0.867284 34 6 0 0.023417 -0.303492 -0.146655 35 6 0 -1.920015 -1.061463 -0.471075 36 6 0 -2.122272 0.193474 0.070675 37 6 0 -5.486035 -0.696052 -0.302550 38 6 0 -7.650183 -1.298003 -0.561992 39 6 0 -7.617352 -0.012994 0.009933 40 1 0 -8.542295 -1.850634 -0.805553 41 6 0 -4.057921 -0.574345 -0.254683 42 6 0 -8.618699 0.899313 0.421014 43 1 0 -8.259160 1.836516 0.836450 44 6 0 -9.986908 0.771477 0.371103 45 6 0 -10.813931 1.830370 0.846840 46 6 0 -10.644733 -0.382145 -0.138967 47 7 0 -11.476322 2.695743 1.235649 48 7 0 -11.162103 -1.328637 -0.557565 49 7 0 -0.616063 -1.383896 -0.611333 50 7 0 -3.426433 0.512384 0.212373 51 6 0 -6.333550 -1.720048 -0.754900 52 1 0 -6.023544 -2.663215 -1.177318 53 7 0 -0.857007 0.688628 0.283320 54 1 0 -0.606857 1.591845 0.649822 55 7 0 -3.180765 -1.563422 -0.683871 56 1 0 -3.431527 -2.461047 -1.066593 57 7 0 -6.274345 0.314509 0.150321 58 1 0 -5.896421 1.170896 0.529931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973300 0.0235605 0.0222494 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9835154799 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.57D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001200 -0.000163 -0.000340 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125882 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013070 0.000000450 -0.000001015 2 6 -0.000017561 0.000014738 0.000007393 3 6 -0.000007258 -0.000001458 0.000002376 4 6 0.000016092 -0.000009454 -0.000001216 5 1 -0.000020064 -0.000006841 -0.000005816 6 6 0.000003549 -0.000001618 -0.000004588 7 1 0.000000406 -0.000002967 -0.000002070 8 6 -0.000009955 0.000008302 0.000006553 9 1 0.000000449 -0.000000342 0.000000632 10 1 0.000001156 -0.000000120 0.000000244 11 7 0.000009936 -0.000005944 -0.000005070 12 6 -0.000000082 -0.000000152 0.000001754 13 6 -0.000002318 -0.000003232 0.000000614 14 6 0.000000047 -0.000002000 0.000000505 15 6 0.000003331 0.000000276 0.000004019 16 1 0.000000513 -0.000001196 0.000001184 17 6 -0.000002373 0.000000682 -0.000001361 18 1 -0.000000109 0.000000799 0.000000781 19 6 0.000002260 0.000002279 0.000001725 20 1 -0.000000263 -0.000000641 0.000001397 21 1 0.000001446 0.000000334 0.000001689 22 1 0.000000358 -0.000000701 0.000001938 23 6 -0.000004684 0.000002274 0.000003685 24 6 -0.000004047 0.000002582 0.000001958 25 6 -0.000001804 0.000000250 0.000000543 26 6 0.000002306 0.000001875 -0.000004835 27 1 0.000001846 -0.000000350 -0.000000561 28 6 0.000001304 -0.000005066 0.000000547 29 1 -0.000001117 -0.000002228 -0.000000623 30 6 0.000001435 -0.000002225 -0.000000982 31 1 -0.000000306 -0.000001211 0.000000022 32 1 -0.000000084 -0.000001138 -0.000000884 33 1 -0.000000613 -0.000000757 -0.000000536 34 6 -0.000006148 -0.000003621 -0.000004762 35 6 -0.000006795 0.000008374 0.000011723 36 6 -0.000010655 -0.000002511 -0.000005673 37 6 0.000005156 -0.000006913 -0.000006374 38 6 0.000003893 -0.000002739 -0.000005114 39 6 -0.000006210 0.000000436 -0.000000550 40 1 -0.000000861 0.000002721 0.000002015 41 6 0.000005926 -0.000008314 -0.000004804 42 6 0.000004391 -0.000004324 -0.000003703 43 1 0.000001352 0.000001913 -0.000000506 44 6 -0.000009971 0.000007016 0.000002621 45 6 0.000008085 -0.000009702 -0.000004442 46 6 0.000006471 0.000005177 0.000000741 47 7 -0.000005210 0.000007931 0.000003125 48 7 -0.000003111 -0.000003303 -0.000002764 49 7 0.000014534 -0.000010944 -0.000007089 50 7 -0.000003331 0.000008823 0.000007639 51 6 -0.000002928 0.000004893 0.000004158 52 1 0.000002162 -0.000002189 -0.000002242 53 7 0.000005207 -0.000010816 0.000001971 54 1 0.000015918 0.000013436 0.000006330 55 7 -0.000003788 0.000017811 -0.000010930 56 1 0.000000442 -0.000007568 0.000006655 57 7 -0.000005345 0.000004193 0.000002251 58 1 0.000003955 0.000005019 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020064 RMS 0.000005664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047406 RMS 0.000006201 Search for a local minimum. Step number 22 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00018 0.00315 0.00911 0.01429 Eigenvalues --- 0.01469 0.01502 0.01753 0.01810 0.01839 Eigenvalues --- 0.01862 0.01882 0.01886 0.01894 0.01911 Eigenvalues --- 0.01918 0.01930 0.02015 0.02031 0.02044 Eigenvalues --- 0.02064 0.02086 0.02090 0.02094 0.02099 Eigenvalues --- 0.02111 0.02124 0.02131 0.02136 0.02139 Eigenvalues --- 0.02145 0.02147 0.02153 0.02156 0.02164 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02184 0.02187 0.02189 0.02189 0.02191 Eigenvalues --- 0.02192 0.02202 0.02253 0.02424 0.02426 Eigenvalues --- 0.02598 0.03249 0.04252 0.04910 0.04917 Eigenvalues --- 0.05593 0.06632 0.08259 0.11825 0.14945 Eigenvalues --- 0.15921 0.15959 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16015 0.16021 Eigenvalues --- 0.16043 0.16079 0.18606 0.20761 0.21384 Eigenvalues --- 0.21831 0.21996 0.22000 0.22209 0.22244 Eigenvalues --- 0.22653 0.22980 0.23089 0.23488 0.23549 Eigenvalues --- 0.23731 0.23949 0.24100 0.24378 0.24719 Eigenvalues --- 0.24960 0.24993 0.25000 0.25005 0.25058 Eigenvalues --- 0.25137 0.25532 0.26017 0.27466 0.29756 Eigenvalues --- 0.35257 0.35445 0.35479 0.35483 0.35483 Eigenvalues --- 0.35532 0.35556 0.35589 0.35596 0.35608 Eigenvalues --- 0.35609 0.35638 0.35691 0.35716 0.35749 Eigenvalues --- 0.36097 0.36406 0.36787 0.38537 0.39362 Eigenvalues --- 0.40460 0.40763 0.41184 0.41273 0.41376 Eigenvalues --- 0.41647 0.41849 0.41980 0.42111 0.42177 Eigenvalues --- 0.42221 0.42242 0.42289 0.43148 0.43739 Eigenvalues --- 0.44079 0.44640 0.44947 0.44993 0.45814 Eigenvalues --- 0.45835 0.46033 0.46141 0.46242 0.46362 Eigenvalues --- 0.46530 0.46632 0.46731 0.46760 0.46899 Eigenvalues --- 0.47105 0.47140 0.47991 0.49207 0.49913 Eigenvalues --- 0.50770 0.51590 0.53132 0.54075 0.55019 Eigenvalues --- 0.58360 1.29682 1.29978 Eigenvalue 1 is 5.68D-06 Eigenvector: D10 D12 D9 D11 D110 1 0.44057 0.43237 0.43088 0.42268 -0.22497 D108 D94 D92 D30 D32 1 -0.20986 0.20748 0.19885 -0.08754 -0.08220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.03305489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00016 -0.00016 Iteration 1 RMS(Cart)= 0.10103292 RMS(Int)= 0.00208795 Iteration 2 RMS(Cart)= 0.00719101 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00002469 RMS(Int)= 0.00001096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65329 -0.00001 0.00000 -0.00209 -0.00209 2.65120 R2 2.65676 0.00000 0.00000 0.00016 0.00016 2.65691 R3 2.75085 -0.00001 0.00000 -0.00313 -0.00313 2.74772 R4 2.62066 0.00001 0.00000 0.00250 0.00250 2.62316 R5 2.05032 0.00000 0.00000 -0.00035 -0.00035 2.04997 R6 2.61552 0.00000 0.00000 -0.00143 -0.00143 2.61409 R7 2.04565 0.00000 0.00000 0.00050 0.00050 2.04616 R8 2.65375 0.00000 0.00000 -0.00122 -0.00122 2.65253 R9 2.04568 0.00000 0.00000 -0.00031 -0.00031 2.04536 R10 2.65760 0.00001 0.00000 0.00328 0.00328 2.66088 R11 2.04622 0.00000 0.00000 -0.00032 -0.00032 2.04590 R12 2.66548 0.00001 0.00000 -0.00307 -0.00307 2.66241 R13 2.69279 0.00000 0.00000 0.00139 0.00139 2.69417 R14 2.69318 0.00000 0.00000 0.00251 0.00251 2.69569 R15 2.64680 0.00000 0.00000 -0.00063 -0.00063 2.64617 R16 2.64771 0.00000 0.00000 -0.00119 -0.00119 2.64652 R17 2.63067 0.00000 0.00000 -0.00010 -0.00010 2.63057 R18 2.04721 0.00000 0.00000 0.00008 0.00008 2.04729 R19 2.63003 0.00000 0.00000 0.00046 0.00046 2.63050 R20 2.04750 0.00000 0.00000 0.00005 0.00005 2.04754 R21 2.63490 0.00000 0.00000 0.00035 0.00035 2.63525 R22 2.04903 0.00000 0.00000 -0.00034 -0.00034 2.04869 R23 2.63543 0.00000 0.00000 0.00002 0.00002 2.63545 R24 2.04912 0.00000 0.00000 -0.00027 -0.00027 2.04885 R25 2.04786 0.00000 0.00000 -0.00018 -0.00018 2.04769 R26 2.64695 0.00000 0.00000 -0.00139 -0.00139 2.64557 R27 2.64740 0.00000 0.00000 -0.00127 -0.00127 2.64613 R28 2.63041 0.00000 0.00000 -0.00018 -0.00018 2.63023 R29 2.04722 0.00000 0.00000 0.00013 0.00013 2.04735 R30 2.62999 0.00001 0.00000 0.00078 0.00078 2.63076 R31 2.04724 0.00000 0.00000 0.00022 0.00022 2.04746 R32 2.63502 0.00000 0.00000 0.00023 0.00023 2.63525 R33 2.04901 0.00000 0.00000 -0.00035 -0.00035 2.04866 R34 2.63522 0.00000 0.00000 0.00015 0.00015 2.63537 R35 2.04905 0.00000 0.00000 -0.00033 -0.00033 2.04871 R36 2.04781 0.00000 0.00000 -0.00012 -0.00012 2.04770 R37 2.52979 0.00000 0.00000 0.00329 0.00329 2.53308 R38 2.63502 -0.00001 0.00000 -0.00167 -0.00167 2.63335 R39 2.61115 0.00000 0.00000 0.00012 0.00012 2.61128 R40 2.55213 0.00002 0.00000 -0.00154 -0.00154 2.55059 R41 2.59570 0.00000 0.00000 0.00391 0.00392 2.59961 R42 2.55121 0.00000 0.00000 -0.00130 -0.00130 2.54991 R43 2.59883 0.00000 0.00000 0.00271 0.00271 2.60154 R44 2.71004 0.00000 0.00000 -0.00021 -0.00021 2.70983 R45 2.65335 0.00000 0.00000 -0.00325 -0.00325 2.65009 R46 2.56875 0.00001 0.00000 0.00731 0.00731 2.57606 R47 2.65869 0.00000 0.00000 0.00087 0.00087 2.65956 R48 2.03581 0.00000 0.00000 -0.00046 -0.00046 2.03535 R49 2.63809 0.00000 0.00000 0.00003 0.00004 2.63812 R50 2.67514 0.00000 0.00000 0.00093 0.00093 2.67607 R51 2.62572 0.00000 0.00000 -0.00558 -0.00558 2.62015 R52 2.53385 0.00000 0.00000 0.01015 0.01015 2.54400 R53 2.62657 -0.00001 0.00000 -0.01253 -0.01254 2.61403 R54 2.05295 0.00000 0.00000 0.00039 0.00039 2.05334 R55 2.59851 0.00000 0.00000 0.00072 0.00072 2.59923 R56 2.69347 0.00000 0.00000 -0.00178 -0.00178 2.69169 R57 2.68830 0.00000 0.00000 -0.00028 -0.00028 2.68802 R58 2.18654 0.00001 0.00000 0.00088 0.00088 2.18742 R59 2.18649 0.00001 0.00000 0.00044 0.00044 2.18693 R60 2.03890 0.00000 0.00000 0.00077 0.00077 2.03967 R61 1.90169 0.00002 0.00000 0.00159 0.00159 1.90328 R62 1.90393 0.00000 0.00000 0.00105 0.00105 1.90499 R63 1.90884 0.00001 0.00000 0.00139 0.00139 1.91022 A1 2.05415 0.00002 0.00000 0.00233 0.00233 2.05648 A2 2.14360 -0.00005 0.00000 -0.00805 -0.00805 2.13555 A3 2.08543 0.00003 0.00000 0.00572 0.00572 2.09116 A4 2.11817 -0.00001 0.00000 -0.00038 -0.00039 2.11778 A5 2.11043 -0.00002 0.00000 -0.00515 -0.00515 2.10528 A6 2.05434 0.00003 0.00000 0.00546 0.00546 2.05980 A7 2.11534 -0.00001 0.00000 -0.00182 -0.00183 2.11351 A8 2.07140 0.00001 0.00000 0.00218 0.00218 2.07357 A9 2.09635 0.00000 0.00000 -0.00046 -0.00046 2.09589 A10 2.10666 0.00000 0.00000 -0.00099 -0.00100 2.10566 A11 2.08853 0.00000 0.00000 -0.00080 -0.00080 2.08773 A12 2.08798 0.00000 0.00000 0.00181 0.00181 2.08979 A13 2.11009 0.00000 0.00000 0.00064 0.00064 2.11072 A14 2.08767 0.00000 0.00000 0.00071 0.00071 2.08838 A15 2.08542 0.00000 0.00000 -0.00134 -0.00134 2.08408 A16 2.06193 0.00000 0.00000 0.00016 0.00015 2.06208 A17 2.10996 0.00000 0.00000 0.00077 0.00077 2.11073 A18 2.11130 0.00000 0.00000 -0.00092 -0.00092 2.11037 A19 2.10034 0.00000 0.00000 0.00412 0.00406 2.10440 A20 2.10145 0.00001 0.00000 0.00344 0.00338 2.10483 A21 2.08132 -0.00001 0.00000 -0.00733 -0.00738 2.07394 A22 2.10132 0.00000 0.00000 -0.00352 -0.00352 2.09780 A23 2.10262 0.00000 0.00000 0.00259 0.00259 2.10521 A24 2.07921 0.00000 0.00000 0.00091 0.00091 2.08013 A25 2.09866 0.00000 0.00000 0.00019 0.00019 2.09885 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0.00000 0.00018 0.00018 2.09014 A83 2.15138 0.00000 0.00000 -0.00098 -0.00098 2.15040 A84 2.04184 0.00000 0.00000 0.00079 0.00080 2.04264 A85 1.80543 -0.00002 0.00000 -0.00358 -0.00359 1.80184 A86 1.79973 -0.00001 0.00000 -0.00384 -0.00387 1.79587 A87 1.87998 0.00000 0.00000 0.00071 0.00070 1.88068 A88 2.20213 0.00000 0.00000 -0.00371 -0.00372 2.19841 A89 2.20107 0.00000 0.00000 0.00302 0.00301 2.20408 A90 1.85152 0.00000 0.00000 0.00086 0.00084 1.85236 A91 2.20676 -0.00001 0.00000 -0.00541 -0.00541 2.20135 A92 2.22455 0.00001 0.00000 0.00432 0.00431 2.22886 A93 1.84560 0.00000 0.00000 0.00278 0.00277 1.84837 A94 2.23049 0.00000 0.00000 -0.00199 -0.00198 2.22850 A95 2.20709 0.00000 0.00000 -0.00080 -0.00079 2.20629 A96 1.93012 0.00000 0.00000 -0.00098 -0.00098 1.92915 A97 2.13947 0.00000 0.00000 -0.01533 -0.01533 2.12415 A98 2.21359 0.00000 0.00000 0.01630 0.01631 2.22989 A99 3.13220 0.00000 0.00001 -0.00719 -0.00718 3.12502 A100 3.12445 0.00000 0.00000 0.00394 0.00394 3.12840 A101 3.14322 0.00000 0.00000 -0.00105 -0.00105 3.14217 A102 3.14145 0.00000 0.00000 -0.00124 -0.00123 3.14022 D1 -0.00263 0.00000 0.00000 -0.00202 -0.00202 -0.00465 D2 -3.11969 0.00000 0.00000 0.00155 0.00155 -3.11815 D3 3.13674 0.00000 0.00000 -0.00065 -0.00065 3.13609 D4 0.01968 0.00000 0.00000 0.00292 0.00291 0.02259 D5 -0.00422 0.00000 0.00000 -0.00500 -0.00500 -0.00922 D6 -3.13085 0.00000 0.00000 0.00208 0.00208 -3.12877 D7 3.13952 0.00000 0.00000 -0.00630 -0.00631 3.13321 D8 0.01289 0.00000 0.00000 0.00077 0.00077 0.01366 D9 -3.08266 0.00000 0.00000 0.04007 0.04007 -3.04259 D10 0.05636 0.00000 0.00000 0.04017 0.04017 0.09653 D11 0.05667 0.00001 0.00000 0.04145 0.04145 0.09813 D12 -3.08749 0.00001 0.00000 0.04156 0.04155 -3.04594 D13 0.00691 0.00000 0.00000 0.00666 0.00666 0.01357 D14 -3.12836 0.00000 0.00000 0.00164 0.00164 -3.12671 D15 3.12473 0.00000 0.00000 0.00305 0.00304 3.12778 D16 -0.01053 0.00000 0.00000 -0.00197 -0.00197 -0.01251 D17 0.00686 0.00000 0.00000 0.00744 0.00744 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0.01250 0.00000 0.00000 0.00018 0.00018 0.01269 D74 3.14067 0.00000 0.00000 -0.00054 -0.00054 3.14013 D75 -3.13185 0.00000 0.00000 -0.00222 -0.00222 -3.13408 D76 -0.00368 0.00000 0.00000 -0.00295 -0.00295 -0.00663 D77 0.01447 0.00000 0.00000 0.00053 0.00053 0.01500 D78 3.14132 0.00000 0.00000 -0.00040 -0.00040 3.14091 D79 -3.12767 0.00000 0.00000 -0.00321 -0.00321 -3.13088 D80 -0.00083 0.00000 0.00000 -0.00414 -0.00414 -0.00497 D81 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00807 D82 3.13454 0.00000 0.00000 -0.00018 -0.00018 3.13437 D83 -3.13623 0.00000 0.00000 0.00079 0.00079 -3.13544 D84 0.00647 0.00000 0.00000 0.00053 0.00053 0.00700 D85 -0.00533 0.00000 0.00000 -0.00044 -0.00044 -0.00577 D86 3.13516 0.00000 0.00000 -0.00018 -0.00018 3.13498 D87 -3.13207 0.00000 0.00000 0.00048 0.00048 -3.13159 D88 0.00842 0.00000 0.00000 0.00074 0.00074 0.00916 D89 3.14049 0.00000 0.00000 0.00458 0.00456 -3.13813 D90 0.00122 0.00000 0.00000 0.00449 0.00448 0.00570 D91 -3.14059 0.00000 0.00000 -0.00825 -0.00825 3.13435 D92 0.02793 0.00000 0.00000 0.00023 0.00021 0.02813 D93 -0.00128 0.00000 0.00000 -0.00815 -0.00816 -0.00944 D94 -3.11596 0.00000 0.00000 0.00034 0.00030 -3.11565 D95 -3.13940 0.00000 0.00000 -0.00606 -0.00608 3.13771 D96 -0.00002 0.00000 0.00000 -0.00579 -0.00580 -0.00583 D97 0.00029 0.00000 0.00000 -0.00468 -0.00470 -0.00441 D98 3.13966 0.00000 0.00000 -0.00441 -0.00442 3.13524 D99 -0.00073 0.00000 0.00000 0.00090 0.00093 0.00020 D100 -3.13936 0.00000 0.00000 -0.00124 -0.00122 -3.14058 D101 -0.00008 0.00000 0.00001 -0.00236 -0.00237 -0.00246 D102 -3.13741 0.00000 0.00000 0.00011 0.00010 -3.13731 D103 3.13870 0.00000 0.00001 -0.00032 -0.00033 3.13837 D104 0.00138 0.00000 0.00000 0.00215 0.00214 0.00352 D105 -0.00036 0.00000 -0.00001 0.00972 0.00969 0.00933 D106 -3.13847 0.00000 -0.00001 0.00931 0.00926 -3.12921 D107 0.00075 0.00000 0.00000 0.00795 0.00795 0.00869 D108 3.11506 0.00000 0.00000 -0.00085 -0.00089 3.11417 D109 3.13904 0.00000 0.00000 0.00835 0.00836 -3.13579 D110 -0.02984 0.00000 0.00000 -0.00045 -0.00047 -0.03031 D111 3.13002 0.00001 0.00000 0.02238 0.02238 -3.13078 D112 -0.01209 0.00000 0.00000 0.02747 0.02746 0.01537 D113 -0.01098 0.00001 0.00000 0.02396 0.02397 0.01298 D114 3.13009 0.00001 0.00000 0.02905 0.02904 -3.12405 D115 -3.14095 0.00000 0.00000 -0.00070 -0.00068 3.14155 D116 -0.00097 0.00000 0.00000 0.00482 0.00481 0.00384 D117 0.00010 0.00000 0.00000 -0.00213 -0.00213 -0.00203 D118 3.14008 0.00000 0.00000 0.00338 0.00337 -3.13974 D119 3.14115 0.00000 0.00000 -0.00105 -0.00104 3.14011 D120 -0.00044 0.00000 0.00000 -0.00048 -0.00047 -0.00092 D121 0.00002 0.00000 0.00000 0.00016 0.00016 0.00018 D122 -3.14158 0.00000 0.00000 0.00074 0.00073 -3.14085 D123 0.00199 0.00000 0.00000 -0.00166 -0.00166 0.00033 D124 -3.14041 0.00000 0.00000 -0.00272 -0.00272 3.14005 D125 -3.14059 0.00000 0.00000 -0.00207 -0.00207 3.14053 D126 0.00019 0.00000 0.00000 -0.00313 -0.00313 -0.00293 D127 -0.00018 0.00000 0.00000 0.00327 0.00327 0.00309 D128 -3.14016 0.00000 0.00000 -0.00223 -0.00224 3.14078 D129 3.14041 0.00000 0.00000 0.00285 0.00285 -3.13993 D130 0.00043 0.00000 0.00000 -0.00265 -0.00266 -0.00223 D131 -3.14156 0.00000 0.00000 -0.00189 -0.00189 3.13974 D132 0.00024 0.00000 0.00000 -0.00197 -0.00197 -0.00173 D133 0.00094 0.00000 0.00000 -0.00072 -0.00071 0.00022 D134 -3.14045 0.00000 0.00000 -0.00079 -0.00079 -3.14124 D135 -0.00013 0.00000 0.00000 0.00184 0.00184 0.00171 D136 3.14146 0.00000 0.00000 0.00123 0.00123 -3.14049 D137 3.14078 0.00000 0.00000 0.00095 0.00095 -3.14146 D138 -0.00081 0.00000 0.00000 0.00034 0.00033 -0.00047 D139 3.14143 0.00000 0.00000 -0.00665 -0.00669 3.13474 D140 0.00030 0.00000 0.00001 -0.01124 -0.01122 -0.01092 D141 -3.14126 0.00000 -0.00001 0.00423 0.00420 -3.13707 D142 -0.00387 0.00000 0.00000 0.00179 0.00176 -0.00210 D143 -0.00014 0.00000 -0.00001 0.00884 0.00884 0.00870 D144 3.13726 0.00000 -0.00001 0.00641 0.00640 -3.13952 D145 3.14136 0.00000 0.00000 -0.00113 -0.00113 3.14023 D146 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 D147 -0.00003 0.00000 0.00000 -0.00120 -0.00120 -0.00123 D148 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.549309 0.001800 NO RMS Displacement 0.106462 0.001200 NO Predicted change in Energy=-2.810053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463839 -0.219463 -0.058497 2 6 0 2.079862 0.926848 0.465685 3 6 0 2.292664 -1.245420 -0.545564 4 6 0 3.462016 1.047516 0.509835 5 1 0 1.484358 1.736685 0.873518 6 6 0 3.670389 -1.124021 -0.519137 7 1 0 1.833842 -2.132121 -0.964675 8 6 0 4.285697 0.025343 0.012877 9 1 0 3.907952 1.938389 0.932907 10 1 0 4.286121 -1.921729 -0.914933 11 7 0 5.689035 0.146216 0.044497 12 6 0 6.310497 1.421222 -0.099563 13 6 0 7.344908 1.802110 0.764001 14 6 0 5.905185 2.302244 -1.109941 15 6 0 7.963075 3.040391 0.614677 16 1 0 7.662895 1.123672 1.546508 17 6 0 6.517442 3.545233 -1.243280 18 1 0 5.111873 2.010484 -1.787830 19 6 0 7.550918 3.920566 -0.385366 20 1 0 8.761882 3.322685 1.291091 21 1 0 6.196173 4.216032 -2.032146 22 1 0 8.030541 4.885886 -0.496202 23 6 0 6.513431 -1.005721 0.212747 24 6 0 7.636004 -1.191881 -0.602789 25 6 0 6.218127 -1.956361 1.197549 26 6 0 8.449523 -2.308143 -0.431296 27 1 0 7.869468 -0.458278 -1.365088 28 6 0 7.027131 -3.078683 1.352341 29 1 0 5.353762 -1.814322 1.835208 30 6 0 8.148026 -3.259634 0.542584 31 1 0 9.315023 -2.441000 -1.070469 32 1 0 6.787840 -3.806850 2.119059 33 1 0 8.779342 -4.131136 0.669472 34 6 0 0.018728 -0.372023 -0.109397 35 6 0 -1.920939 -1.152644 -0.384046 36 6 0 -2.129102 0.137666 0.064529 37 6 0 -5.489422 -0.775033 -0.245622 38 6 0 -7.666576 -1.353940 -0.431232 39 6 0 -7.603582 -0.017478 0.005371 40 1 0 -8.572791 -1.907822 -0.610255 41 6 0 -4.060395 -0.660962 -0.211511 42 6 0 -8.587611 0.949769 0.323963 43 1 0 -8.206981 1.916870 0.640969 44 6 0 -9.958867 0.847227 0.291995 45 6 0 -10.760200 1.965308 0.661628 46 6 0 -10.642622 -0.338124 -0.096276 47 7 0 -11.395512 2.884533 0.963758 48 7 0 -11.185447 -1.309775 -0.413328 49 7 0 -0.617954 -1.485751 -0.498042 50 7 0 -3.433268 0.466829 0.172060 51 6 0 -6.359948 -1.819747 -0.588254 52 1 0 -6.068440 -2.807461 -0.911415 53 7 0 -0.863010 0.645055 0.251098 54 1 0 -0.609107 1.571711 0.553151 55 7 0 -3.182693 -1.669969 -0.565105 56 1 0 -3.430059 -2.594040 -0.883094 57 7 0 -6.256605 0.295264 0.106787 58 1 0 -5.844702 1.172534 0.394093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950733 0.0236662 0.0222577 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.9199124397 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.59D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004025 -0.000348 -0.000688 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61102583 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193731 -0.000335590 0.000061346 2 6 0.001712142 -0.000278756 0.000125810 3 6 -0.000234418 0.000347166 -0.000346132 4 6 -0.001712660 0.000728115 0.000009173 5 1 0.000713445 0.000299869 0.000329951 6 6 0.000545557 0.000349077 0.000464138 7 1 -0.000063210 0.000122286 0.000169995 8 6 0.000439194 -0.000970289 -0.000573158 9 1 0.000010506 -0.000074660 0.000103452 10 1 -0.000213943 -0.000005870 -0.000096536 11 7 0.000145111 -0.000203827 0.000060133 12 6 -0.000106133 -0.000149823 0.000225248 13 6 0.000237547 0.000041316 0.000026081 14 6 -0.000070312 0.000394934 -0.000261897 15 6 -0.000230701 0.000189599 -0.000196654 16 1 -0.000057473 -0.000010920 0.000006073 17 6 0.000205212 -0.000118240 0.000082391 18 1 0.000058048 -0.000127860 0.000005769 19 6 -0.000010524 -0.000114706 0.000092881 20 1 0.000103317 -0.000065705 0.000057005 21 1 -0.000121895 0.000032330 -0.000041693 22 1 0.000029605 0.000068735 -0.000009696 23 6 -0.000464656 0.000516914 -0.000203875 24 6 0.000505552 0.000032298 -0.000055753 25 6 0.000011782 -0.000520218 0.000240360 26 6 -0.000201742 -0.000269024 0.000256325 27 1 -0.000094326 -0.000042261 -0.000019356 28 6 0.000131775 0.000331674 -0.000093249 29 1 0.000120208 0.000064987 0.000021048 30 6 0.000050863 0.000007652 -0.000099704 31 1 0.000089341 0.000102713 -0.000061020 32 1 -0.000112827 -0.000044489 0.000055998 33 1 0.000024702 -0.000058088 0.000030826 34 6 -0.000660041 -0.001701398 0.000038834 35 6 -0.002323061 -0.000762125 -0.000369274 36 6 0.001931515 0.000395448 0.000054385 37 6 -0.001450559 0.003238909 0.000518201 38 6 -0.000005672 0.000610736 -0.000163541 39 6 -0.002102408 -0.000390737 0.000122237 40 1 0.000001224 -0.000266638 -0.000112056 41 6 -0.001093271 0.006054284 0.000982018 42 6 0.000305759 0.000744421 0.000294929 43 1 -0.000116377 -0.000037503 -0.000008687 44 6 0.000853524 -0.000971429 -0.000257357 45 6 -0.000432689 0.001601787 0.000343567 46 6 -0.000636304 -0.000476553 -0.000063499 47 7 0.000328890 -0.000977975 -0.000245583 48 7 0.000389993 0.000374925 0.000070669 49 7 0.001108144 0.001835925 0.000218022 50 7 -0.000874502 -0.003740104 0.000199500 51 6 0.000478087 -0.001482594 -0.000138606 52 1 -0.000387612 0.000091939 0.000036493 53 7 -0.000939289 0.000781848 -0.000581053 54 1 -0.000742293 -0.000556777 -0.000498343 55 7 0.002529733 -0.002957411 -0.000346412 56 1 0.000082701 0.000317799 0.000155041 57 7 0.003953354 -0.002170957 -0.000720338 58 1 -0.001444202 0.000204841 0.000105572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054284 RMS 0.000937652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249736 RMS 0.000495704 Search for a local minimum. Step number 23 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 2.33D-04 DEPred=-2.81D-06 R=-8.29D+01 Trust test=-8.29D+01 RLast= 1.73D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00251 0.00575 0.00986 0.01389 Eigenvalues --- 0.01434 0.01480 0.01752 0.01771 0.01812 Eigenvalues --- 0.01845 0.01865 0.01883 0.01890 0.01895 Eigenvalues --- 0.01912 0.01924 0.01929 0.02025 0.02033 Eigenvalues --- 0.02045 0.02065 0.02091 0.02095 0.02096 Eigenvalues --- 0.02103 0.02111 0.02131 0.02136 0.02139 Eigenvalues --- 0.02145 0.02147 0.02149 0.02153 0.02161 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02185 0.02186 0.02189 0.02191 0.02192 Eigenvalues --- 0.02193 0.02202 0.02258 0.02423 0.02427 Eigenvalues --- 0.02574 0.03703 0.04309 0.04910 0.04919 Eigenvalues --- 0.04999 0.06601 0.08298 0.13404 0.15465 Eigenvalues --- 0.15665 0.15922 0.15993 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16021 Eigenvalues --- 0.16042 0.16083 0.18042 0.20006 0.21581 Eigenvalues --- 0.21832 0.21974 0.22001 0.22028 0.22248 Eigenvalues --- 0.22608 0.22754 0.23062 0.23161 0.23496 Eigenvalues --- 0.23706 0.23974 0.24097 0.24181 0.24392 Eigenvalues --- 0.24763 0.24976 0.25000 0.25005 0.25018 Eigenvalues --- 0.25072 0.25162 0.25628 0.26943 0.28965 Eigenvalues --- 0.32872 0.35302 0.35465 0.35479 0.35483 Eigenvalues --- 0.35484 0.35536 0.35556 0.35595 0.35606 Eigenvalues --- 0.35609 0.35613 0.35649 0.35702 0.35718 Eigenvalues --- 0.35915 0.36191 0.36460 0.37483 0.39553 Eigenvalues --- 0.39960 0.40476 0.40900 0.41278 0.41396 Eigenvalues --- 0.41471 0.41875 0.41963 0.42114 0.42137 Eigenvalues --- 0.42186 0.42244 0.42254 0.43149 0.43677 Eigenvalues --- 0.44074 0.44354 0.44876 0.45159 0.45490 Eigenvalues --- 0.45834 0.45843 0.46034 0.46150 0.46244 Eigenvalues --- 0.46463 0.46590 0.46742 0.46761 0.46780 Eigenvalues --- 0.46990 0.47108 0.47157 0.48009 0.49772 Eigenvalues --- 0.50016 0.51009 0.53074 0.53607 0.54990 Eigenvalues --- 0.56765 1.28377 1.29980 Eigenvalue 1 is 1.92D-06 Eigenvector: D10 D12 D9 D11 D110 1 -0.46112 -0.45545 -0.45287 -0.44720 0.20104 D108 D94 D92 D2 D4 1 0.18834 -0.18394 -0.17659 -0.07590 -0.07034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.62994131D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00945 0.98954 0.00101 Iteration 1 RMS(Cart)= 0.06224738 RMS(Int)= 0.00062982 Iteration 2 RMS(Cart)= 0.00156273 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00098 0.00207 0.00003 0.00210 2.65330 R2 2.65691 -0.00011 -0.00016 -0.00010 -0.00026 2.65665 R3 2.74772 0.00128 0.00310 -0.00016 0.00294 2.75066 R4 2.62316 -0.00107 -0.00248 0.00046 -0.00202 2.62114 R5 2.04997 -0.00004 0.00035 -0.00002 0.00033 2.05030 R6 2.61409 0.00039 0.00142 0.00040 0.00182 2.61590 R7 2.04616 -0.00014 -0.00050 0.00016 -0.00034 2.04582 R8 2.65253 0.00070 0.00121 -0.00003 0.00118 2.65371 R9 2.04536 -0.00002 0.00031 0.00005 0.00036 2.04573 R10 2.66088 -0.00051 -0.00325 0.00018 -0.00307 2.65781 R11 2.04590 -0.00008 0.00032 0.00004 0.00036 2.04626 R12 2.66241 0.00025 0.00303 0.00013 0.00317 2.66558 R13 2.69417 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-0.00002 0.00165 -0.00097 0.00068 0.00100 D124 3.14005 0.00004 0.00270 -0.00048 0.00222 -3.14092 D125 3.14053 0.00008 0.00204 -0.00055 0.00149 -3.14117 D126 -0.00293 0.00014 0.00309 -0.00005 0.00303 0.00010 D127 0.00309 -0.00016 -0.00322 -0.00024 -0.00346 -0.00037 D128 3.14078 -0.00007 0.00223 -0.00061 0.00162 -3.14078 D129 -3.13993 -0.00006 -0.00282 0.00019 -0.00263 3.14063 D130 -0.00223 0.00004 0.00263 -0.00018 0.00245 0.00022 D131 3.13974 0.00004 0.00187 0.00041 0.00228 -3.14117 D132 -0.00173 0.00002 0.00194 0.00015 0.00209 0.00037 D133 0.00022 -0.00002 0.00071 -0.00014 0.00057 0.00079 D134 -3.14124 -0.00004 0.00078 -0.00040 0.00038 -3.14086 D135 0.00171 -0.00006 -0.00183 0.00034 -0.00148 0.00023 D136 -3.14049 -0.00003 -0.00121 0.00066 -0.00056 -3.14105 D137 -3.14146 -0.00001 -0.00094 0.00076 -0.00019 3.14154 D138 -0.00047 0.00002 -0.00033 0.00107 0.00074 0.00027 D139 3.13474 0.00036 0.00659 -0.00030 0.00630 3.14104 D140 -0.01092 0.00053 0.01105 -0.00082 0.01024 -0.00068 D141 -3.13707 -0.00025 -0.00412 -0.00023 -0.00435 -3.14141 D142 -0.00210 -0.00002 -0.00174 -0.00369 -0.00543 -0.00754 D143 0.00870 -0.00043 -0.00868 0.00029 -0.00839 0.00031 D144 -3.13952 -0.00020 -0.00630 -0.00317 -0.00947 3.13419 D145 3.14023 0.00007 0.00112 0.00021 0.00132 3.14155 D146 -0.00012 0.00001 0.00007 0.00013 0.00020 0.00008 D147 -0.00123 0.00004 0.00119 -0.00005 0.00113 -0.00010 D148 -3.14159 -0.00001 0.00014 -0.00013 0.00001 -3.14157 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.264987 0.001800 NO RMS Displacement 0.062278 0.001200 NO Predicted change in Energy=-2.285383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471886 -0.182749 -0.066906 2 6 0 2.104941 0.933457 0.502945 3 6 0 2.287679 -1.196133 -0.599748 4 6 0 3.487553 1.037453 0.541286 5 1 0 1.525086 1.731473 0.954723 6 6 0 3.667886 -1.093773 -0.571898 7 1 0 1.816833 -2.060118 -1.051258 8 6 0 4.297736 0.025912 0.000550 9 1 0 3.947037 1.904242 0.998969 10 1 0 4.271638 -1.883723 -1.000840 11 7 0 5.704069 0.130269 0.032603 12 6 0 6.334784 1.399527 -0.115716 13 6 0 7.379428 1.775556 0.738140 14 6 0 5.925349 2.283261 -1.122917 15 6 0 8.002029 3.011098 0.582783 16 1 0 7.701308 1.096363 1.518381 17 6 0 6.542550 3.523087 -1.261896 18 1 0 5.125462 1.994311 -1.794263 19 6 0 7.585542 3.893713 -0.413269 20 1 0 8.808932 3.288406 1.251873 21 1 0 6.216340 4.195349 -2.047673 22 1 0 8.069020 4.856695 -0.528446 23 6 0 6.510163 -1.028915 0.226509 24 6 0 7.656728 -1.230556 -0.552456 25 6 0 6.174096 -1.975047 1.203568 26 6 0 8.451329 -2.355924 -0.352558 27 1 0 7.922032 -0.502746 -1.309806 28 6 0 6.965249 -3.105580 1.386386 29 1 0 5.293425 -1.821424 1.815532 30 6 0 8.109154 -3.302054 0.613115 31 1 0 9.335170 -2.498759 -0.964176 32 1 0 6.692528 -3.828719 2.146916 33 1 0 8.726257 -4.180298 0.761965 34 6 0 0.024093 -0.323601 -0.119699 35 6 0 -1.920550 -1.091664 -0.411438 36 6 0 -2.120969 0.187010 0.071760 37 6 0 -5.486173 -0.713472 -0.264716 38 6 0 -7.650653 -1.325698 -0.497288 39 6 0 -7.617670 -0.013166 0.008031 40 1 0 -8.542893 -1.889312 -0.713759 41 6 0 -4.057924 -0.591640 -0.220444 42 6 0 -8.619077 0.920024 0.369013 43 1 0 -8.259502 1.877118 0.736483 44 6 0 -9.987476 0.791368 0.322174 45 6 0 -10.814165 1.874402 0.740519 46 6 0 -10.645823 -0.386028 -0.129435 47 7 0 -11.476586 2.759456 1.082583 48 7 0 -11.165159 -1.351435 -0.499894 49 7 0 -0.616863 -1.422880 -0.535617 50 7 0 -3.424847 0.514771 0.196157 51 6 0 -6.333891 -1.758400 -0.665481 52 1 0 -6.023852 -2.722514 -1.037819 53 7 0 -0.854784 0.688309 0.265387 54 1 0 -0.602105 1.612719 0.573344 55 7 0 -3.182058 -1.600782 -0.602314 56 1 0 -3.434127 -2.515819 -0.940797 57 7 0 -6.274467 0.319962 0.134529 58 1 0 -5.896553 1.194282 0.471141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973998 0.0235811 0.0222245 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.8318971950 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.64D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003206 0.000228 0.000287 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61125908 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028136 -0.000005933 0.000030335 2 6 0.000275421 -0.000076178 -0.000003938 3 6 0.000129200 0.000050509 -0.000040470 4 6 -0.000274269 0.000056570 -0.000034222 5 1 0.000042800 0.000016668 0.000013463 6 6 -0.000108126 -0.000014251 0.000067661 7 1 -0.000070956 0.000055457 0.000049601 8 6 0.000104166 -0.000053187 -0.000077659 9 1 0.000008276 -0.000037958 0.000013946 10 1 -0.000013531 0.000029607 -0.000002980 11 7 -0.000081447 -0.000032105 0.000053440 12 6 0.000018525 0.000021160 0.000017885 13 6 0.000075299 0.000122745 0.000002107 14 6 0.000044490 0.000126972 -0.000027848 15 6 -0.000121065 -0.000020302 -0.000099063 16 1 -0.000036648 -0.000000622 -0.000014192 17 6 0.000082129 -0.000070980 0.000116431 18 1 0.000021008 -0.000024364 0.000020392 19 6 -0.000069659 -0.000137531 0.000014355 20 1 0.000007613 -0.000011343 0.000000971 21 1 -0.000014611 0.000000345 0.000006722 22 1 0.000000330 0.000003686 0.000003229 23 6 0.000016258 0.000030508 -0.000049331 24 6 0.000102995 -0.000102891 0.000000101 25 6 0.000062974 -0.000135408 0.000035679 26 6 -0.000130141 -0.000013098 0.000101475 27 1 -0.000037242 -0.000012929 0.000012394 28 6 0.000067043 0.000100968 -0.000111915 29 1 0.000021612 0.000022087 -0.000017714 30 6 -0.000077974 0.000119005 -0.000025465 31 1 0.000005953 0.000013454 0.000000697 32 1 -0.000013573 -0.000001302 -0.000005550 33 1 0.000000192 -0.000003112 0.000000849 34 6 -0.000211805 -0.000093067 -0.000003246 35 6 0.000075955 -0.000223594 -0.000076348 36 6 -0.000035206 0.000194183 0.000056568 37 6 -0.000140784 0.000259499 0.000108409 38 6 0.000130389 -0.000052262 -0.000004134 39 6 0.000091331 0.000024300 0.000016449 40 1 0.000008823 0.000002117 -0.000000873 41 6 0.000112472 0.000265576 0.000026953 42 6 -0.000095225 0.000043881 0.000018030 43 1 -0.000020482 -0.000030589 -0.000007407 44 6 0.000200994 0.000003305 -0.000001926 45 6 -0.000207920 0.000252695 0.000104945 46 6 -0.000153927 -0.000155836 -0.000063449 47 7 0.000183492 -0.000234658 -0.000093483 48 7 0.000143302 0.000145689 0.000056236 49 7 0.000084934 0.000119138 0.000024782 50 7 -0.000089375 -0.000145623 0.000066697 51 6 -0.000124461 -0.000016778 -0.000022835 52 1 -0.000035480 0.000026067 0.000004914 53 7 -0.000039298 0.000045464 -0.000083668 54 1 -0.000106679 -0.000136715 -0.000054183 55 7 0.000066261 -0.000161894 -0.000002247 56 1 0.000072870 0.000114308 0.000021113 57 7 0.000109035 -0.000162735 -0.000105072 58 1 -0.000028119 -0.000098714 -0.000037610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275421 RMS 0.000091446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316568 RMS 0.000062472 Search for a local minimum. Step number 24 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.33D-04 DEPred=-2.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4090D-02 4.6627D-01 Trust test= 1.02D+00 RLast= 1.55D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 Eigenvalues --- -1.14143 0.00000 0.00275 0.00319 0.00965 Eigenvalues --- 0.01407 0.01434 0.01671 0.01752 0.01805 Eigenvalues --- 0.01825 0.01862 0.01868 0.01884 0.01897 Eigenvalues --- 0.01912 0.01926 0.01948 0.02025 0.02039 Eigenvalues --- 0.02044 0.02065 0.02074 0.02093 0.02095 Eigenvalues --- 0.02101 0.02106 0.02123 0.02136 0.02140 Eigenvalues --- 0.02146 0.02148 0.02151 0.02157 0.02160 Eigenvalues --- 0.02171 0.02171 0.02172 0.02175 0.02181 Eigenvalues --- 0.02181 0.02188 0.02189 0.02189 0.02191 Eigenvalues --- 0.02192 0.02201 0.02223 0.02317 0.02423 Eigenvalues --- 0.02425 0.02518 0.03300 0.04332 0.04898 Eigenvalues --- 0.04912 0.04985 0.07508 0.11170 0.14555 Eigenvalues --- 0.15689 0.15822 0.15938 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16041 0.16170 0.16320 0.18045 0.19900 Eigenvalues --- 0.21514 0.21963 0.21995 0.22001 0.22151 Eigenvalues --- 0.22345 0.22829 0.23010 0.23323 0.23472 Eigenvalues --- 0.23726 0.24031 0.24137 0.24317 0.24405 Eigenvalues --- 0.24625 0.24918 0.24998 0.25002 0.25022 Eigenvalues --- 0.25061 0.25096 0.25582 0.26446 0.29021 Eigenvalues --- 0.30603 0.35271 0.35461 0.35479 0.35483 Eigenvalues --- 0.35484 0.35537 0.35556 0.35593 0.35602 Eigenvalues --- 0.35608 0.35612 0.35644 0.35700 0.35715 Eigenvalues --- 0.35844 0.36184 0.36230 0.37490 0.38894 Eigenvalues --- 0.39991 0.40370 0.40533 0.41230 0.41425 Eigenvalues --- 0.41468 0.41844 0.41968 0.42010 0.42130 Eigenvalues --- 0.42228 0.42240 0.42366 0.42999 0.43314 Eigenvalues --- 0.44051 0.44766 0.44967 0.45138 0.45808 Eigenvalues --- 0.45832 0.45993 0.46127 0.46257 0.46309 Eigenvalues --- 0.46392 0.46536 0.46710 0.46773 0.46784 Eigenvalues --- 0.47083 0.47107 0.47237 0.48032 0.49577 Eigenvalues --- 0.49788 0.52514 0.53119 0.53571 0.55049 Eigenvalues --- 0.60032 1.26296 1.29974 Eigenvalue 2 is 7.73D-07 Eigenvector: D10 D12 D9 D11 D110 1 -0.46120 -0.45591 -0.45249 -0.44720 0.19909 D108 D94 D92 D2 D4 1 0.18583 -0.18275 -0.17498 -0.07514 -0.06995 Use linear search instead of GDIIS. RFO step: Lambda=-1.14142603D+00 EMin=-1.14142545D+00 I= 1 Eig= -1.14D+00 Dot1= -1.71D-04 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.71D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -1.09D-05. Quartic linear search produced a step of 0.01095. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06409675 RMS(Int)= 0.00039823 Iteration 2 RMS(Cart)= 0.00113088 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65330 0.00000 0.00002 -0.00551 -0.00550 2.64780 R2 2.65665 -0.00010 0.00000 -0.00647 -0.00647 2.65019 R3 2.75066 0.00001 0.00003 -0.00602 -0.00598 2.74467 R4 2.62114 -0.00022 -0.00002 -0.04139 -0.04143 2.57971 R5 2.05030 0.00000 0.00000 0.00721 0.00721 2.05752 R6 2.61590 -0.00012 0.00002 -0.01814 -0.01810 2.59780 R7 2.04582 -0.00003 0.00000 -0.00266 -0.00267 2.04315 R8 2.65371 0.00003 0.00001 0.02792 0.02793 2.68164 R9 2.04573 -0.00002 0.00000 -0.00234 -0.00233 2.04339 R10 2.65781 -0.00005 -0.00003 0.00000 -0.00002 2.65778 R11 2.04626 -0.00003 0.00000 -0.00390 -0.00390 2.04236 R12 2.66558 -0.00006 0.00003 -0.03285 -0.03282 2.63276 R13 2.69299 0.00001 -0.00001 0.00620 0.00619 2.69918 R14 2.69317 -0.00001 -0.00003 0.01162 0.01159 2.70476 R15 2.64680 -0.00004 0.00001 -0.00352 -0.00352 2.64327 R16 2.64769 -0.00004 0.00001 0.00284 0.00285 2.65054 R17 2.63095 -0.00014 0.00000 -0.01670 -0.01669 2.61426 R18 2.04727 -0.00002 0.00000 -0.00245 -0.00245 2.04482 R19 2.63033 -0.00013 0.00000 -0.01944 -0.01944 2.61089 R20 2.04756 -0.00002 0.00000 -0.00214 -0.00214 2.04542 R21 2.63520 -0.00013 0.00000 -0.01897 -0.01896 2.61624 R22 2.04900 0.00000 0.00000 0.00179 0.00179 2.05079 R23 2.63572 -0.00014 0.00000 -0.01509 -0.01508 2.62064 R24 2.04911 0.00000 0.00000 0.00156 0.00157 2.05068 R25 2.04785 0.00000 0.00000 0.00135 0.00135 2.04920 R26 2.64700 -0.00003 0.00002 -0.00567 -0.00567 2.64134 R27 2.64747 -0.00003 0.00001 0.00135 0.00136 2.64883 R28 2.63059 -0.00013 0.00000 -0.01535 -0.01534 2.61525 R29 2.04726 -0.00003 0.00000 -0.00228 -0.00228 2.04497 R30 2.63035 -0.00014 0.00000 -0.01827 -0.01827 2.61208 R31 2.04726 -0.00002 0.00000 -0.00172 -0.00173 2.04554 R32 2.63532 -0.00014 0.00000 -0.01976 -0.01975 2.61556 R33 2.04898 0.00000 0.00000 0.00164 0.00164 2.05063 R34 2.63552 -0.00014 0.00000 -0.01467 -0.01466 2.62086 R35 2.04903 0.00000 0.00000 0.00157 0.00158 2.05061 R36 2.04779 0.00000 0.00000 0.00137 0.00138 2.04917 R37 2.52985 -0.00017 -0.00004 -0.03046 -0.03042 2.49943 R38 2.63526 -0.00003 0.00002 -0.01919 -0.01908 2.61618 R39 2.61073 0.00013 -0.00001 0.03691 0.03679 2.64753 R40 2.55269 -0.00012 0.00002 -0.01185 -0.01187 2.54082 R41 2.59591 -0.00014 -0.00004 -0.03848 -0.03845 2.55746 R42 2.55148 -0.00010 0.00002 -0.01828 -0.01834 2.53314 R43 2.59933 -0.00018 -0.00002 -0.02729 -0.02733 2.57200 R44 2.71009 -0.00006 0.00000 -0.00378 -0.00377 2.70632 R45 2.65311 0.00004 0.00003 0.02996 0.02996 2.68307 R46 2.56947 -0.00032 -0.00007 -0.07787 -0.07795 2.49152 R47 2.65853 0.00000 -0.00001 0.01681 0.01682 2.67535 R48 2.03584 -0.00001 0.00001 -0.00237 -0.00237 2.03347 R49 2.63844 -0.00016 0.00000 -0.03375 -0.03377 2.60467 R50 2.67513 -0.00002 -0.00001 -0.00566 -0.00567 2.66945 R51 2.62609 -0.00014 0.00007 -0.00665 -0.00656 2.61953 R52 2.53427 -0.00021 -0.00011 -0.06471 -0.06485 2.46941 R53 2.62620 0.00011 0.00013 0.05025 0.05044 2.67664 R54 2.05308 -0.00004 0.00000 -0.00420 -0.00420 2.04888 R55 2.59881 -0.00017 0.00000 -0.01622 -0.01623 2.58258 R56 2.69337 0.00003 0.00002 0.00322 0.00323 2.69660 R57 2.68822 0.00002 0.00000 0.00576 0.00576 2.69398 R58 2.18681 -0.00031 -0.00001 -0.03397 -0.03398 2.15283 R59 2.18667 -0.00020 0.00000 -0.02274 -0.02274 2.16392 R60 2.03905 -0.00004 -0.00001 -0.00385 -0.00386 2.03518 R61 1.90217 -0.00017 -0.00001 -0.00844 -0.00845 1.89372 R62 1.90422 -0.00013 -0.00001 -0.01511 -0.01511 1.88911 R63 1.90906 -0.00011 -0.00001 -0.00966 -0.00967 1.89938 A1 2.05471 -0.00004 -0.00002 0.00442 0.00439 2.05910 A2 2.14136 0.00028 0.00006 0.01709 0.01716 2.15852 A3 2.08711 -0.00024 -0.00004 -0.02151 -0.02155 2.06556 A4 2.11795 0.00001 0.00000 -0.00425 -0.00427 2.11367 A5 2.10919 0.00004 0.00004 -0.01112 -0.01107 2.09812 A6 2.05565 -0.00005 -0.00005 0.01537 0.01534 2.07098 A7 2.11490 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D125 -3.14117 0.00000 0.00002 -0.00152 -0.00148 3.14054 D126 0.00010 0.00000 0.00003 -0.00254 -0.00248 -0.00238 D127 -0.00037 0.00001 -0.00004 0.00121 0.00118 0.00081 D128 -3.14078 0.00000 0.00002 0.00221 0.00222 -3.13856 D129 3.14063 0.00000 -0.00003 0.00020 0.00020 3.14083 D130 0.00022 0.00000 0.00003 0.00121 0.00124 0.00146 D131 -3.14117 0.00000 0.00003 -0.00020 -0.00018 -3.14134 D132 0.00037 0.00000 0.00002 0.00021 0.00023 0.00060 D133 0.00079 0.00000 0.00001 0.00093 0.00094 0.00173 D134 -3.14086 0.00000 0.00000 0.00134 0.00134 -3.13952 D135 0.00023 -0.00001 -0.00002 0.00303 0.00302 0.00324 D136 -3.14105 0.00000 -0.00001 -0.00044 -0.00045 -3.14150 D137 3.14154 0.00000 0.00000 0.00218 0.00221 -3.13943 D138 0.00027 0.00000 0.00001 -0.00129 -0.00126 -0.00099 D139 3.14104 0.00003 0.00007 -0.00011 -0.00008 3.14096 D140 -0.00068 0.00004 0.00011 0.00060 0.00070 0.00002 D141 -3.14141 -0.00002 -0.00005 -0.00138 -0.00141 3.14036 D142 -0.00754 0.00000 -0.00006 -0.00897 -0.00910 -0.01664 D143 0.00031 -0.00003 -0.00009 -0.00209 -0.00220 -0.00189 D144 3.13419 -0.00001 -0.00010 -0.00968 -0.00989 3.12430 D145 3.14155 0.00000 0.00001 -0.00020 -0.00018 3.14137 D146 0.00008 0.00000 0.00000 0.00046 0.00046 0.00054 D147 -0.00010 0.00000 0.00001 0.00021 0.00022 0.00013 D148 -3.14157 0.00000 0.00000 0.00086 0.00086 -3.14071 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.326182 0.001800 NO RMS Displacement 0.064218 0.001200 NO Predicted change in Energy=-2.539510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428808 -0.178321 -0.049004 2 6 0 2.060251 0.943888 0.503418 3 6 0 2.237839 -1.198837 -0.569384 4 6 0 3.421408 1.043042 0.534860 5 1 0 1.468070 1.744303 0.944010 6 6 0 3.609441 -1.108039 -0.553371 7 1 0 1.731255 -2.052349 -0.998177 8 6 0 4.244527 0.017640 0.001232 9 1 0 3.890914 1.910012 0.978904 10 1 0 4.205932 -1.904301 -0.975538 11 7 0 5.632551 0.133868 0.030899 12 6 0 6.270917 1.402553 -0.121050 13 6 0 7.312141 1.774901 0.735535 14 6 0 5.872214 2.286616 -1.134346 15 6 0 7.936915 2.998767 0.575473 16 1 0 7.617747 1.091129 1.516522 17 6 0 6.496592 3.511787 -1.268475 18 1 0 5.074275 1.990848 -1.803210 19 6 0 7.531792 3.872489 -0.419109 20 1 0 8.743837 3.273810 1.247005 21 1 0 6.179154 4.185825 -2.057463 22 1 0 8.022653 4.832431 -0.535149 23 6 0 6.468948 -1.010647 0.228733 24 6 0 7.609762 -1.184209 -0.559989 25 6 0 6.169260 -1.960510 1.214995 26 6 0 8.430550 -2.280507 -0.360729 27 1 0 7.837032 -0.449052 -1.320874 28 6 0 6.990957 -3.058326 1.388894 29 1 0 5.290124 -1.818266 1.830290 30 6 0 8.124451 -3.221902 0.606640 31 1 0 9.313040 -2.402380 -0.980322 32 1 0 6.748038 -3.787217 2.155203 33 1 0 8.767577 -4.082446 0.754004 34 6 0 -0.013014 -0.342437 -0.110152 35 6 0 -1.909002 -1.155809 -0.409072 36 6 0 -2.140221 0.143830 0.060295 37 6 0 -5.463186 -0.769287 -0.270853 38 6 0 -7.621394 -1.368656 -0.492998 39 6 0 -7.562266 -0.041909 -0.002547 40 1 0 -8.524153 -1.917546 -0.697108 41 6 0 -4.037390 -0.643026 -0.224650 42 6 0 -8.515822 0.935922 0.358086 43 1 0 -8.112950 1.880055 0.707143 44 6 0 -9.879988 0.858910 0.329152 45 6 0 -10.675544 1.970234 0.739416 46 6 0 -10.557072 -0.318138 -0.104934 47 7 0 -11.314097 2.853755 1.070296 48 7 0 -11.084166 -1.270856 -0.459550 49 7 0 -0.602477 -1.453903 -0.518269 50 7 0 -3.440544 0.450752 0.169103 51 6 0 -6.331022 -1.822987 -0.661313 52 1 0 -6.044924 -2.795904 -1.023873 53 7 0 -0.895800 0.660148 0.253347 54 1 0 -0.666873 1.590915 0.545749 55 7 0 -3.143764 -1.677543 -0.595377 56 1 0 -3.374510 -2.597373 -0.911631 57 7 0 -6.211271 0.248243 0.107735 58 1 0 -5.814356 1.114089 0.428693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2977492 0.0239516 0.0225514 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3353.9070111653 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.04D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.83D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002973 -0.000239 -0.000188 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.60305390 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106296 -0.002266672 -0.001351239 2 6 -0.017866600 0.001574099 0.001047634 3 6 -0.008797433 -0.000324837 -0.000050246 4 6 0.022649951 -0.003440048 -0.002023788 5 1 0.002161922 -0.000935397 -0.000550259 6 6 0.008072047 0.001397422 0.001045422 7 1 0.002514694 -0.002164749 -0.001137624 8 6 -0.013898459 0.005615206 0.002540922 9 1 0.000340113 0.000912860 0.000447588 10 1 0.001145950 -0.001080733 -0.000463590 11 7 0.014545947 -0.000706724 0.000987644 12 6 -0.003364321 0.000270246 -0.000600710 13 6 -0.004170724 -0.006622736 0.000523938 14 6 -0.003466304 -0.009651561 0.002917745 15 6 0.006865763 0.001094653 0.006514222 16 1 0.001034491 0.000240873 0.000958273 17 6 -0.002452340 0.005762359 -0.006560354 18 1 -0.000602519 0.000755690 -0.000995001 19 6 0.003733078 0.008735171 -0.001854310 20 1 -0.000306450 0.000172616 -0.000376361 21 1 0.000354644 -0.000008309 0.000336598 22 1 -0.000142805 -0.000238248 0.000022350 23 6 -0.004155871 0.000931512 -0.000360383 24 6 -0.004099565 0.005106850 -0.001246085 25 6 -0.005132007 0.008440212 -0.002727724 26 6 0.006955791 0.000783112 -0.006189350 27 1 0.001170720 -0.000151686 -0.000858547 28 6 -0.001969380 -0.005768142 0.006155244 29 1 -0.000443634 -0.000882028 0.000865596 30 6 0.004871660 -0.008269176 0.002494730 31 1 -0.000284269 -0.000187743 0.000319093 32 1 0.000333728 0.000119573 -0.000318936 33 1 -0.000148973 0.000212640 -0.000075600 34 6 0.021888475 0.010578286 0.003592733 35 6 -0.000075391 0.018287174 0.006415777 36 6 0.004633213 -0.014156529 -0.005155693 37 6 0.014652745 -0.033031247 -0.011936906 38 6 -0.011822904 0.007518251 0.002566585 39 6 -0.001840551 -0.003244216 -0.000931762 40 1 -0.000978595 -0.000146697 -0.000089765 41 6 -0.014127942 -0.036774848 -0.013136642 42 6 0.004832160 -0.000471290 -0.000094614 43 1 0.001047474 0.001231469 0.000423802 44 6 -0.007333431 -0.002530648 -0.000984481 45 6 0.023787830 -0.035898449 -0.012991572 46 6 0.010812083 0.026225699 0.009519209 47 7 -0.023694755 0.034102977 0.012485498 48 7 -0.012909786 -0.023687202 -0.008736440 49 7 -0.008254781 -0.008944634 -0.002343788 50 7 0.012350355 0.019638970 0.007219529 51 6 0.013903043 0.002398278 0.000946018 52 1 0.001630816 -0.000783847 -0.000259653 53 7 0.001607460 0.002447875 0.001091800 54 1 0.002707423 0.003246281 0.001130920 55 7 -0.016948151 0.012143265 0.003928982 56 1 -0.003999214 -0.006018009 -0.002257719 57 7 -0.019189002 0.023705580 0.008414474 58 1 0.001766285 0.004737203 0.001746816 ------------------------------------------------------------------- Cartesian Forces: Max 0.036774848 RMS 0.009341805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043358315 RMS 0.005392310 Search for a local minimum. Step number 25 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 ITU= 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98903. Iteration 1 RMS(Cart)= 0.06325269 RMS(Int)= 0.00037298 Iteration 2 RMS(Cart)= 0.00111828 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64780 0.00421 0.00544 0.00000 0.00544 2.65324 R2 2.65019 0.00349 0.00640 0.00000 0.00640 2.65658 R3 2.74467 0.00543 0.00592 0.00000 0.00592 2.75059 R4 2.57971 0.01787 0.04097 0.00000 0.04097 2.62069 R5 2.05752 -0.00208 -0.00714 0.00000 -0.00714 2.05038 R6 2.59780 0.00977 0.01791 0.00000 0.01791 2.61571 R7 2.04315 0.00097 0.00264 0.00000 0.00264 2.04579 R8 2.68164 -0.00785 -0.02762 0.00000 -0.02762 2.65402 R9 2.04339 0.00106 0.00231 0.00000 0.00231 2.04570 R10 2.65778 0.00057 0.00002 0.00000 0.00002 2.65781 R11 2.04236 0.00161 0.00386 0.00000 0.00386 2.04621 R12 2.63276 0.00910 0.03246 0.00000 0.03246 2.66522 R13 2.69918 -0.00078 -0.00612 0.00000 -0.00612 2.69305 R14 2.70476 -0.00222 -0.01146 0.00000 -0.01146 2.69330 R15 2.64327 0.00237 0.00349 0.00000 0.00349 2.64676 R16 2.65054 0.00003 -0.00281 0.00000 -0.00281 2.64772 R17 2.61426 0.00839 0.01651 0.00000 0.01651 2.63077 R18 2.04482 0.00083 0.00242 0.00000 0.00242 2.04724 R19 2.61089 0.00917 0.01923 0.00000 0.01923 2.63012 R20 2.04542 0.00086 0.00212 0.00000 0.00212 2.04753 R21 2.61624 0.00851 0.01875 0.00000 0.01875 2.63499 R22 2.05079 -0.00042 -0.00177 0.00000 -0.00177 2.04902 R23 2.62064 0.00728 0.01491 0.00000 0.01491 2.63555 R24 2.05068 -0.00035 -0.00155 0.00000 -0.00155 2.04913 R25 2.04920 -0.00028 -0.00133 0.00000 -0.00133 2.04786 R26 2.64134 0.00320 0.00561 0.00000 0.00561 2.64694 R27 2.64883 0.00037 -0.00134 0.00000 -0.00134 2.64749 R28 2.61525 0.00779 0.01517 0.00000 0.01517 2.63043 R29 2.04497 0.00075 0.00226 0.00000 0.00226 2.04723 R30 2.61208 0.00871 0.01807 0.00000 0.01807 2.63015 R31 2.04554 0.00073 0.00171 0.00000 0.00171 2.04725 R32 2.61556 0.00884 0.01954 0.00000 0.01954 2.63510 R33 2.05063 -0.00039 -0.00162 0.00000 -0.00162 2.04900 R34 2.62086 0.00715 0.01450 0.00000 0.01450 2.63536 R35 2.05061 -0.00038 -0.00156 0.00000 -0.00156 2.04905 R36 2.04917 -0.00027 -0.00136 0.00000 -0.00136 2.04781 R37 2.49943 0.01654 0.03009 0.00000 0.03009 2.52952 R38 2.61618 0.00566 0.01887 0.00000 0.01887 2.63505 R39 2.64753 -0.01140 -0.03639 0.00000 -0.03639 2.61114 R40 2.54082 0.00897 0.01174 0.00000 0.01174 2.55256 R41 2.55746 0.02011 0.03803 0.00000 0.03803 2.59548 R42 2.53314 0.00955 0.01814 0.00000 0.01814 2.55128 R43 2.57200 0.01572 0.02703 0.00000 0.02703 2.59903 R44 2.70632 0.00530 0.00373 0.00000 0.00373 2.71005 R45 2.68307 -0.00720 -0.02963 0.00000 -0.02963 2.65344 R46 2.49152 0.03534 0.07709 0.00000 0.07709 2.56861 R47 2.67535 -0.00202 -0.01663 0.00000 -0.01663 2.65871 R48 2.03347 0.00091 0.00234 0.00000 0.00234 2.03581 R49 2.60467 0.01466 0.03340 0.00000 0.03340 2.63807 R50 2.66945 0.00152 0.00561 0.00000 0.00561 2.67506 R51 2.61953 0.00505 0.00649 0.00000 0.00649 2.62602 R52 2.46941 0.03077 0.06414 0.00000 0.06414 2.53356 R53 2.67664 -0.01448 -0.04988 0.00000 -0.04989 2.62675 R54 2.04888 0.00160 0.00415 0.00000 0.00415 2.05303 R55 2.58258 0.00943 0.01605 0.00000 0.01605 2.59863 R56 2.69660 -0.00160 -0.00320 0.00000 -0.00320 2.69340 R57 2.69398 -0.00133 -0.00570 0.00000 -0.00570 2.68828 R58 2.15283 0.04336 0.03360 0.00000 0.03360 2.18643 R59 2.16392 0.02835 0.02249 0.00000 0.02249 2.18642 R60 2.03518 0.00122 0.00382 0.00000 0.00382 2.03900 R61 1.89372 0.00397 0.00836 0.00000 0.00836 1.90208 R62 1.88911 0.00718 0.01495 0.00000 0.01495 1.90406 R63 1.89938 0.00534 0.00957 0.00000 0.00957 1.90895 A1 2.05910 -0.00304 -0.00435 0.00000 -0.00435 2.05476 A2 2.15852 -0.00301 -0.01697 0.00000 -0.01697 2.14155 A3 2.06556 0.00606 0.02132 0.00000 0.02131 2.08688 A4 2.11367 0.00101 0.00422 0.00000 0.00422 2.11790 A5 2.09812 0.00076 0.01095 0.00000 0.01095 2.10906 A6 2.07098 -0.00177 -0.01517 0.00000 -0.01517 2.05582 A7 2.12140 -0.00065 -0.00642 0.00000 -0.00642 2.11497 A8 2.03903 0.00377 0.03316 0.00000 0.03316 2.07219 A9 2.12263 -0.00312 -0.02673 0.00000 -0.02673 2.09590 A10 2.11439 -0.00102 -0.00781 0.00000 -0.00781 2.10658 A11 2.09512 0.00037 -0.00664 0.00000 -0.00664 2.08848 A12 2.07364 0.00065 0.01446 0.00000 0.01446 2.08810 A13 2.10365 0.00240 0.00641 0.00000 0.00641 2.11006 A14 2.09146 -0.00088 -0.00392 0.00000 -0.00392 2.08754 A15 2.08805 -0.00152 -0.00248 0.00000 -0.00248 2.08557 A16 2.05410 0.00131 0.00795 0.00000 0.00795 2.06205 A17 2.10552 0.00051 0.00410 0.00000 0.00410 2.10962 A18 2.12357 -0.00182 -0.01206 0.00000 -0.01206 2.11151 A19 2.11426 -0.00264 -0.01417 0.00000 -0.01417 2.10009 A20 2.11581 -0.00327 -0.01335 0.00000 -0.01335 2.10245 A21 2.05306 0.00591 0.02753 0.00000 0.02753 2.08059 A22 2.09900 0.00086 0.00204 0.00000 0.00204 2.10105 A23 2.10558 -0.00190 -0.00275 0.00000 -0.00275 2.10284 A24 2.07856 0.00103 0.00071 0.00000 0.00071 2.07927 A25 2.09535 0.00086 0.00336 0.00000 0.00336 2.09871 A26 2.07603 0.00076 0.00943 0.00000 0.00943 2.08546 A27 2.11180 -0.00162 -0.01279 0.00000 -0.01279 2.09901 A28 2.09509 0.00114 0.00392 0.00000 0.00392 2.09901 A29 2.07574 0.00054 0.01040 0.00000 0.01040 2.08614 A30 2.11236 -0.00168 -0.01431 0.00000 -0.01431 2.09804 A31 2.10514 -0.00070 -0.00166 0.00000 -0.00166 2.10349 A32 2.08108 0.00066 0.00281 0.00000 0.00281 2.08389 A33 2.09690 0.00004 -0.00116 0.00000 -0.00116 2.09574 A34 2.10428 -0.00052 -0.00115 0.00000 -0.00115 2.10312 A35 2.08195 0.00061 0.00227 0.00000 0.00227 2.08423 A36 2.09683 -0.00008 -0.00112 0.00000 -0.00112 2.09571 A37 2.08781 -0.00181 -0.00515 0.00000 -0.00515 2.08265 A38 2.09796 0.00093 0.00231 0.00000 0.00231 2.10028 A39 2.09741 0.00089 0.00284 0.00000 0.00284 2.10025 A40 2.09237 0.00186 0.00704 0.00000 0.00704 2.09941 A41 2.11086 -0.00280 -0.00654 0.00000 -0.00654 2.10432 A42 2.07990 0.00094 -0.00048 0.00000 -0.00048 2.07942 A43 2.09577 0.00069 0.00294 0.00000 0.00294 2.09870 A44 2.07581 0.00093 0.00985 0.00000 0.00985 2.08566 A45 2.11161 -0.00163 -0.01279 0.00000 -0.01279 2.09882 A46 2.09397 0.00113 0.00473 0.00000 0.00473 2.09870 A47 2.07664 0.00054 0.00979 0.00000 0.00979 2.08643 A48 2.11257 -0.00167 -0.01452 0.00000 -0.01452 2.09805 A49 2.10396 -0.00056 -0.00046 0.00000 -0.00046 2.10349 A50 2.08183 0.00054 0.00194 0.00000 0.00194 2.08377 A51 2.09732 0.00002 -0.00148 0.00000 -0.00148 2.09584 A52 2.10431 -0.00040 -0.00088 0.00000 -0.00088 2.10343 A53 2.08203 0.00049 0.00180 0.00000 0.00180 2.08383 A54 2.09676 -0.00009 -0.00093 0.00000 -0.00093 2.09583 A55 2.08833 -0.00180 -0.00583 0.00000 -0.00583 2.08250 A56 2.09853 0.00087 0.00190 0.00000 0.00190 2.10043 A57 2.09632 0.00093 0.00392 0.00000 0.00392 2.10025 A58 2.15360 0.00871 0.01976 0.00000 0.01977 2.17336 A59 2.14138 0.00346 0.00767 0.00000 0.00767 2.14905 A60 1.98821 -0.01217 -0.02743 0.00000 -0.02743 1.96078 A61 1.97495 -0.00238 0.00631 0.00000 0.00631 1.98126 A62 1.82674 0.00556 0.00536 0.00000 0.00536 1.83210 A63 2.48149 -0.00317 -0.01167 0.00000 -0.01167 2.46982 A64 1.98197 -0.00529 -0.00290 0.00000 -0.00290 1.97907 A65 1.82196 0.00443 0.00457 0.00000 0.00457 1.82653 A66 2.47925 0.00086 -0.00167 0.00000 -0.00167 2.47758 A67 2.32243 -0.00239 -0.01273 0.00000 -0.01273 2.30970 A68 2.08012 0.00687 0.01841 0.00000 0.01841 2.09853 A69 1.88064 -0.00448 -0.00568 0.00000 -0.00568 1.87496 A70 2.18803 -0.00214 0.00110 0.00000 0.00110 2.18913 A71 1.88821 0.00349 -0.00188 0.00000 -0.00188 1.88632 A72 2.20695 -0.00135 0.00078 0.00000 0.00078 2.20773 A73 2.35881 -0.00294 -0.02619 0.00000 -0.02619 2.33262 A74 1.83840 0.00110 0.01499 0.00000 0.01499 1.85339 A75 2.08597 0.00184 0.01120 0.00000 0.01120 2.09717 A76 2.13914 0.00875 0.01364 0.00000 0.01364 2.15278 A77 2.15950 0.00119 0.00263 0.00000 0.00263 2.16213 A78 1.98455 -0.00994 -0.01627 0.00000 -0.01627 1.96827 A79 2.01988 -0.00167 -0.00141 0.00000 -0.00141 2.01847 A80 2.25157 0.00235 0.00528 0.00000 0.00528 2.25685 A81 2.01174 -0.00068 -0.00386 0.00000 -0.00386 2.00787 A82 2.10195 -0.00178 -0.01197 0.00000 -0.01197 2.08998 A83 2.12593 0.00482 0.02543 0.00000 0.02543 2.15137 A84 2.05530 -0.00304 -0.01347 0.00000 -0.01347 2.04184 A85 1.79436 0.00762 0.01063 0.00000 0.01063 1.80499 A86 1.79974 0.00514 0.00003 0.00000 0.00003 1.79977 A87 1.86922 0.00305 0.01077 0.00000 0.01077 1.87999 A88 2.21510 -0.00291 -0.01307 0.00000 -0.01307 2.20203 A89 2.19886 -0.00015 0.00231 0.00000 0.00231 2.20117 A90 1.84528 0.00251 0.00593 0.00000 0.00593 1.85121 A91 2.21877 -0.00299 -0.01345 0.00000 -0.01345 2.20532 A92 2.21756 0.00048 0.00775 0.00000 0.00775 2.22530 A93 1.83177 0.00453 0.01379 0.00000 0.01379 1.84556 A94 2.22543 -0.00001 0.00509 0.00000 0.00509 2.23052 A95 2.22587 -0.00452 -0.01880 0.00000 -0.01880 2.20707 A96 1.94830 -0.00316 -0.01819 0.00000 -0.01819 1.93011 A97 2.13230 0.00195 0.00737 0.00000 0.00737 2.13967 A98 2.20258 0.00121 0.01082 0.00000 0.01082 2.21340 A99 3.14569 -0.00135 -0.01314 0.00000 -0.01314 3.13255 A100 3.12497 -0.00052 0.00090 0.00000 0.00090 3.12587 A101 3.14539 -0.00020 -0.00219 0.00000 -0.00219 3.14319 A102 3.14405 -0.00027 -0.00266 0.00000 -0.00266 3.14140 D1 0.00028 0.00005 -0.00027 0.00000 -0.00027 0.00001 D2 -3.11022 0.00004 -0.00002 0.00000 -0.00002 -3.11024 D3 3.14035 0.00008 -0.00154 0.00000 -0.00154 3.13880 D4 0.02985 0.00007 -0.00130 0.00000 -0.00130 0.02855 D5 -0.00877 -0.00002 0.00149 0.00000 0.00149 -0.00728 D6 -3.13326 0.00002 0.00121 0.00000 0.00121 -3.13205 D7 3.13427 -0.00004 0.00276 0.00000 0.00276 3.13702 D8 0.00977 0.00000 0.00248 0.00000 0.00248 0.01225 D9 -3.02836 0.00011 0.00375 0.00000 0.00375 -3.02461 D10 0.11622 -0.00001 -0.00054 0.00000 -0.00054 0.11568 D11 0.11170 0.00014 0.00243 0.00000 0.00243 0.11413 D12 -3.02690 0.00001 -0.00186 0.00000 -0.00186 -3.02877 D13 0.00754 0.00003 -0.00098 0.00000 -0.00098 0.00655 D14 -3.12533 -0.00003 -0.00226 0.00000 -0.00226 -3.12759 D15 3.11850 0.00009 -0.00078 0.00000 -0.00078 3.11773 D16 -0.01436 0.00003 -0.00205 0.00000 -0.00205 -0.01641 D17 0.00936 -0.00002 -0.00130 0.00000 -0.00130 0.00806 D18 -3.12546 -0.00003 -0.00272 0.00000 -0.00272 -3.12818 D19 3.13304 0.00001 -0.00044 0.00000 -0.00044 3.13260 D20 -0.00178 -0.00001 -0.00185 0.00000 -0.00185 -0.00364 D21 -0.00693 -0.00010 0.00111 0.00000 0.00111 -0.00582 D22 3.13409 0.00002 0.00294 0.00000 0.00294 3.13703 D23 3.12604 -0.00004 0.00228 0.00000 0.00228 3.12832 D24 -0.01613 0.00008 0.00411 0.00000 0.00411 -0.01202 D25 -0.00146 0.00011 0.00006 0.00000 0.00006 -0.00140 D26 3.14071 -0.00001 -0.00177 0.00000 -0.00177 3.13894 D27 3.13337 0.00013 0.00147 0.00000 0.00147 3.13484 D28 -0.00764 0.00002 -0.00036 0.00000 -0.00036 -0.00800 D29 -0.60412 0.00028 -0.01069 0.00000 -0.01069 -0.61481 D30 2.52578 0.00040 -0.00973 0.00000 -0.00973 2.51605 D31 2.53687 0.00040 -0.00880 0.00000 -0.00880 2.52807 D32 -0.61642 0.00052 -0.00784 0.00000 -0.00784 -0.62426 D33 2.34387 -0.00022 0.00365 0.00000 0.00365 2.34752 D34 -0.80664 -0.00009 0.00430 0.00000 0.00430 -0.80234 D35 -0.78643 -0.00029 0.00296 0.00000 0.00296 -0.78347 D36 2.34625 -0.00016 0.00361 0.00000 0.00361 2.34986 D37 2.37199 -0.00027 0.00493 0.00000 0.00493 2.37692 D38 -0.78052 -0.00007 0.00682 0.00000 0.00682 -0.77371 D39 -0.78091 -0.00020 0.00562 0.00000 0.00561 -0.77529 D40 2.34977 0.00000 0.00750 0.00000 0.00750 2.35727 D41 3.12957 0.00004 0.00148 0.00000 0.00148 3.13105 D42 -0.00891 0.00003 0.00169 0.00000 0.00169 -0.00722 D43 -0.00325 -0.00007 0.00086 0.00000 0.00086 -0.00238 D44 3.14146 -0.00008 0.00107 0.00000 0.00107 -3.14065 D45 3.13946 0.00001 -0.00032 0.00000 -0.00032 3.13914 D46 -0.00394 -0.00003 -0.00004 0.00000 -0.00004 -0.00398 D47 -0.01094 0.00014 0.00032 0.00000 0.00032 -0.01062 D48 3.12884 0.00010 0.00061 0.00000 0.00061 3.12945 D49 0.01304 -0.00003 -0.00129 0.00000 -0.00129 0.01175 D50 -3.14067 -0.00001 -0.00152 0.00000 -0.00152 3.14100 D51 -3.13174 -0.00002 -0.00145 0.00000 -0.00145 -3.13319 D52 -0.00226 0.00000 -0.00169 0.00000 -0.00169 -0.00394 D53 0.01556 -0.00011 -0.00113 0.00000 -0.00113 0.01443 D54 3.14035 -0.00006 -0.00127 0.00000 -0.00127 3.13908 D55 -3.12418 -0.00008 -0.00144 0.00000 -0.00144 -3.12562 D56 0.00061 -0.00003 -0.00159 0.00000 -0.00159 -0.00098 D57 -0.00855 0.00008 0.00054 0.00000 0.00054 -0.00802 D58 3.13575 0.00004 0.00057 0.00000 0.00057 3.13632 D59 -3.13792 0.00005 0.00074 0.00000 0.00075 -3.13718 D60 0.00638 0.00002 0.00078 0.00000 0.00078 0.00716 D61 -0.00583 0.00003 0.00076 0.00000 0.00076 -0.00507 D62 3.13305 0.00006 0.00073 0.00000 0.00073 3.13378 D63 -3.13048 -0.00003 0.00088 0.00000 0.00088 -3.12960 D64 0.00840 0.00001 0.00084 0.00000 0.00084 0.00925 D65 3.12728 0.00005 0.00226 0.00000 0.00226 3.12955 D66 -0.01167 0.00006 0.00258 0.00000 0.00258 -0.00909 D67 -0.00358 -0.00012 0.00044 0.00000 0.00044 -0.00314 D68 3.14065 -0.00011 0.00076 0.00000 0.00076 3.14141 D69 -3.14148 -0.00001 -0.00132 0.00000 -0.00132 3.14039 D70 0.00093 -0.00005 -0.00108 0.00000 -0.00108 -0.00015 D71 -0.01073 0.00018 0.00059 0.00000 0.00059 -0.01014 D72 3.13168 0.00014 0.00083 0.00000 0.00083 3.13251 D73 0.01335 -0.00002 -0.00102 0.00000 -0.00102 0.01233 D74 -3.14138 0.00001 -0.00140 0.00000 -0.00140 3.14041 D75 -3.13094 -0.00002 -0.00130 0.00000 -0.00130 -3.13224 D76 -0.00248 0.00000 -0.00168 0.00000 -0.00168 -0.00416 D77 0.01549 -0.00013 -0.00108 0.00000 -0.00108 0.01441 D78 -3.14074 -0.00007 -0.00131 0.00000 -0.00131 3.14114 D79 -3.12694 -0.00009 -0.00131 0.00000 -0.00131 -3.12825 D80 0.00002 -0.00003 -0.00154 0.00000 -0.00154 -0.00152 D81 -0.00871 0.00009 0.00058 0.00000 0.00058 -0.00813 D82 3.13445 0.00004 0.00021 0.00000 0.00021 3.13467 D83 -3.13705 0.00007 0.00094 0.00000 0.00094 -3.13612 D84 0.00611 0.00001 0.00057 0.00000 0.00057 0.00668 D85 -0.00579 0.00001 0.00056 0.00000 0.00056 -0.00523 D86 3.13423 0.00007 0.00093 0.00000 0.00093 3.13516 D87 -3.13262 -0.00005 0.00076 0.00000 0.00076 -3.13186 D88 0.00740 0.00001 0.00113 0.00000 0.00113 0.00853 D89 3.14109 0.00015 0.00168 0.00000 0.00168 -3.14041 D90 -0.00325 0.00029 0.00561 0.00000 0.00562 0.00236 D91 3.13866 -0.00005 0.00029 0.00000 0.00029 3.13895 D92 0.05431 -0.00010 -0.00433 0.00000 -0.00433 0.04998 D93 -0.00020 -0.00019 -0.00360 0.00000 -0.00360 -0.00380 D94 -3.08455 -0.00024 -0.00822 0.00000 -0.00822 -3.09278 D95 3.13886 0.00014 0.00384 0.00000 0.00384 -3.14048 D96 -0.00587 0.00016 0.00362 0.00000 0.00362 -0.00224 D97 -0.00308 0.00014 0.00240 0.00000 0.00240 -0.00069 D98 3.13537 0.00016 0.00218 0.00000 0.00218 3.13755 D99 0.00560 -0.00025 -0.00563 0.00000 -0.00563 -0.00003 D100 -3.13544 -0.00026 -0.00340 0.00000 -0.00340 -3.13884 D101 0.00277 -0.00010 -0.00254 0.00000 -0.00254 0.00023 D102 -3.12343 -0.00007 -0.01000 0.00000 -0.01000 -3.13343 D103 -3.13935 -0.00009 -0.00465 0.00000 -0.00465 3.13918 D104 0.01764 -0.00006 -0.01212 0.00000 -0.01212 0.00552 D105 0.00189 -0.00008 -0.00106 0.00000 -0.00106 0.00084 D106 -3.13476 -0.00012 -0.00073 0.00000 -0.00073 -3.13549 D107 0.00345 0.00004 0.00000 0.00000 0.00000 0.00345 D108 3.08785 -0.00007 0.00378 0.00000 0.00378 3.09162 D109 3.14036 0.00006 -0.00031 0.00000 -0.00031 3.14005 D110 -0.05842 -0.00004 0.00346 0.00000 0.00346 -0.05496 D111 3.13164 -0.00002 0.00306 0.00000 0.00306 3.13470 D112 -0.01066 0.00006 0.00391 0.00000 0.00391 -0.00676 D113 -0.01063 0.00004 0.00382 0.00000 0.00382 -0.00681 D114 3.13025 0.00013 0.00467 0.00000 0.00467 3.13492 D115 -3.14104 0.00005 0.00004 0.00000 0.00004 -3.14100 D116 -0.00169 0.00004 0.00109 0.00000 0.00109 -0.00060 D117 0.00117 -0.00002 -0.00066 0.00000 -0.00066 0.00052 D118 3.14052 -0.00003 0.00039 0.00000 0.00039 3.14092 D119 3.13932 0.00003 0.00173 0.00000 0.00173 3.14105 D120 0.00073 -0.00003 -0.00155 0.00000 -0.00155 -0.00081 D121 -0.00279 0.00008 0.00231 0.00000 0.00231 -0.00048 D122 -3.14138 0.00002 -0.00096 0.00000 -0.00096 3.14084 D123 0.00050 -0.00002 0.00050 0.00000 0.00050 0.00100 D124 3.14076 0.00004 0.00149 0.00000 0.00149 -3.14093 D125 3.14054 0.00002 0.00146 0.00000 0.00146 -3.14118 D126 -0.00238 0.00008 0.00245 0.00000 0.00245 0.00007 D127 0.00081 -0.00005 -0.00117 0.00000 -0.00117 -0.00036 D128 -3.13856 -0.00003 -0.00220 0.00000 -0.00220 -3.14076 D129 3.14083 -0.00002 -0.00020 0.00000 -0.00020 3.14064 D130 0.00146 0.00000 -0.00122 0.00000 -0.00122 0.00024 D131 -3.14134 0.00004 0.00018 0.00000 0.00018 -3.14117 D132 0.00060 0.00001 -0.00023 0.00000 -0.00023 0.00037 D133 0.00173 -0.00003 -0.00093 0.00000 -0.00093 0.00080 D134 -3.13952 -0.00006 -0.00133 0.00000 -0.00133 -3.14085 D135 0.00324 -0.00011 -0.00298 0.00000 -0.00298 0.00026 D136 -3.14150 -0.00004 0.00045 0.00000 0.00045 -3.14106 D137 -3.13943 -0.00006 -0.00219 0.00000 -0.00219 3.14157 D138 -0.00099 0.00000 0.00125 0.00000 0.00125 0.00025 D139 3.14096 0.00008 0.00008 0.00000 0.00008 3.14104 D140 0.00002 0.00000 -0.00069 0.00000 -0.00069 -0.00068 D141 3.14036 0.00001 0.00140 0.00000 0.00140 -3.14143 D142 -0.01664 0.00003 0.00900 0.00000 0.00900 -0.00763 D143 -0.00189 0.00009 0.00217 0.00000 0.00217 0.00029 D144 3.12430 0.00012 0.00978 0.00000 0.00978 3.13408 D145 3.14137 0.00002 0.00018 0.00000 0.00018 3.14155 D146 0.00054 -0.00002 -0.00045 0.00000 -0.00045 0.00008 D147 0.00013 -0.00001 -0.00022 0.00000 -0.00022 -0.00010 D148 -3.14071 -0.00005 -0.00085 0.00000 -0.00085 -3.14156 Item Value Threshold Converged? Maximum Force 0.043358 0.000450 NO RMS Force 0.005392 0.000300 NO Maximum Displacement 0.322655 0.001800 NO RMS Displacement 0.063515 0.001200 NO Predicted change in Energy=-1.557654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471418 -0.182701 -0.066709 2 6 0 2.104454 0.933572 0.502951 3 6 0 2.287138 -1.196165 -0.599415 4 6 0 3.486831 1.037518 0.541215 5 1 0 1.524463 1.731616 0.954606 6 6 0 3.667251 -1.093929 -0.571696 7 1 0 1.815897 -2.060043 -1.050677 8 6 0 4.297157 0.025824 0.000556 9 1 0 3.946424 1.904311 0.998748 10 1 0 4.270925 -1.883947 -1.000564 11 7 0 5.703290 0.130316 0.032585 12 6 0 6.334087 1.399569 -0.115773 13 6 0 7.378692 1.775559 0.738114 14 6 0 5.924769 2.283306 -1.123043 15 6 0 8.001315 3.010974 0.582704 16 1 0 7.700393 1.096316 1.518364 17 6 0 6.542049 3.522972 -1.261970 18 1 0 5.124905 1.994279 -1.794364 19 6 0 7.584954 3.893490 -0.413334 20 1 0 8.808218 3.288258 1.251822 21 1 0 6.215935 4.195253 -2.047784 22 1 0 8.068512 4.856440 -0.528521 23 6 0 6.509718 -1.028710 0.226537 24 6 0 7.656227 -1.230039 -0.552532 25 6 0 6.174049 -1.974890 1.203699 26 6 0 8.451122 -2.355090 -0.352637 27 1 0 7.921116 -0.502140 -1.309923 28 6 0 6.965546 -3.105066 1.386423 29 1 0 5.293393 -1.821392 1.815697 30 6 0 8.109345 -3.301174 0.613056 31 1 0 9.334953 -2.497693 -0.964342 32 1 0 6.693151 -3.828273 2.147017 33 1 0 8.726738 -4.179227 0.761893 34 6 0 0.023689 -0.323810 -0.119597 35 6 0 -1.920425 -1.092379 -0.411425 36 6 0 -2.121181 0.186529 0.071624 37 6 0 -5.485921 -0.714098 -0.264794 38 6 0 -7.650334 -1.326180 -0.497247 39 6 0 -7.617066 -0.013489 0.007910 40 1 0 -8.542692 -1.889635 -0.713579 41 6 0 -4.057699 -0.592218 -0.220501 42 6 0 -8.617956 0.920203 0.368897 43 1 0 -8.257901 1.877166 0.736165 44 6 0 -9.986321 0.792115 0.322263 45 6 0 -10.812672 1.875464 0.740524 46 6 0 -10.644875 -0.385281 -0.129153 47 7 0 -11.474828 2.760505 1.082465 48 7 0 -11.164298 -1.350550 -0.499435 49 7 0 -0.616701 -1.423234 -0.535436 50 7 0 -3.425023 0.514061 0.195847 51 6 0 -6.333860 -1.759124 -0.665446 52 1 0 -6.024084 -2.723339 -1.037678 53 7 0 -0.855235 0.687998 0.265249 54 1 0 -0.602818 1.612483 0.573036 55 7 0 -3.181640 -1.601640 -0.602254 56 1 0 -3.433474 -2.516735 -0.940492 57 7 0 -6.273768 0.319170 0.134224 58 1 0 -5.895643 1.193401 0.470662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974042 0.0235851 0.0222280 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0151340658 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.64D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000003 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002940 0.000237 0.000186 Ang= -0.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126004 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027195 -0.000031360 0.000014456 2 6 0.000088976 -0.000057435 0.000007842 3 6 0.000031476 0.000045394 -0.000041276 4 6 -0.000033316 0.000014068 -0.000058230 5 1 0.000066153 0.000005684 0.000006880 6 6 -0.000020693 0.000001851 0.000079164 7 1 -0.000042810 0.000032326 0.000037062 8 6 -0.000045936 0.000013286 -0.000046496 9 1 0.000011696 -0.000027616 0.000018757 10 1 -0.000000797 0.000017631 -0.000008006 11 7 0.000072553 -0.000041689 0.000063655 12 6 -0.000018415 0.000023159 0.000011160 13 6 0.000030166 0.000049954 0.000007494 14 6 0.000008450 0.000021737 0.000004913 15 6 -0.000045766 -0.000007684 -0.000028353 16 1 -0.000024897 0.000002131 -0.000003711 17 6 0.000053188 -0.000009493 0.000044308 18 1 0.000014150 -0.000015798 0.000009334 19 6 -0.000029307 -0.000041856 -0.000005694 20 1 0.000004072 -0.000009392 -0.000003209 21 1 -0.000010529 0.000000238 0.000010378 22 1 -0.000001250 0.000000948 0.000003470 23 6 -0.000029284 0.000042250 -0.000053157 24 6 0.000059408 -0.000045688 -0.000013318 25 6 0.000010230 -0.000041612 0.000004731 26 6 -0.000053226 -0.000006689 0.000034826 27 1 -0.000024072 -0.000014790 0.000003158 28 6 0.000041922 0.000039104 -0.000044426 29 1 0.000016213 0.000012311 -0.000008195 30 6 -0.000026854 0.000027503 0.000001640 31 1 0.000002614 0.000011340 0.000004214 32 1 -0.000009689 -0.000000018 -0.000009020 33 1 -0.000001438 -0.000000636 -0.000000017 34 6 0.000027064 0.000012637 0.000032026 35 6 0.000068690 -0.000015139 -0.000000724 36 6 0.000014302 0.000028341 -0.000005420 37 6 -0.000002641 -0.000067584 -0.000012782 38 6 0.000004746 0.000027294 0.000023834 39 6 0.000072381 -0.000013568 0.000004997 40 1 -0.000001974 0.000000359 -0.000001897 41 6 -0.000019552 -0.000117735 -0.000113135 42 6 -0.000043157 0.000039540 0.000017097 43 1 -0.000009392 -0.000016432 -0.000002455 44 6 0.000121501 -0.000027654 -0.000013888 45 6 0.000047059 -0.000117924 -0.000031745 46 6 -0.000042675 0.000124272 0.000039879 47 7 -0.000069385 0.000116188 0.000037344 48 7 0.000009460 -0.000107042 -0.000038270 49 7 -0.000004423 0.000029811 0.000002117 50 7 0.000033177 0.000039771 0.000135482 51 6 0.000025582 0.000018423 -0.000009051 52 1 -0.000017024 0.000017887 0.000002151 53 7 -0.000025354 0.000068586 -0.000071862 54 1 -0.000075412 -0.000101055 -0.000041228 55 7 -0.000119466 -0.000012937 0.000048715 56 1 0.000027376 0.000050958 -0.000003765 57 7 -0.000077292 0.000060754 -0.000023574 58 1 -0.000009383 -0.000046909 -0.000018181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135482 RMS 0.000042720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248785 RMS 0.000035715 Search for a local minimum. Step number 26 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 26 ITU= 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.01235 -0.03573 0.00000 0.00104 0.00191 Eigenvalues --- 0.00811 0.01426 0.01461 0.01559 0.01759 Eigenvalues --- 0.01814 0.01841 0.01865 0.01881 0.01889 Eigenvalues --- 0.01896 0.01911 0.01924 0.01943 0.02026 Eigenvalues --- 0.02034 0.02048 0.02067 0.02091 0.02095 Eigenvalues --- 0.02097 0.02108 0.02114 0.02120 0.02136 Eigenvalues --- 0.02141 0.02146 0.02148 0.02152 0.02158 Eigenvalues --- 0.02169 0.02171 0.02172 0.02174 0.02179 Eigenvalues --- 0.02181 0.02181 0.02189 0.02191 0.02191 Eigenvalues --- 0.02197 0.02199 0.02208 0.02340 0.02343 Eigenvalues --- 0.02425 0.02427 0.02999 0.03328 0.04310 Eigenvalues --- 0.04907 0.04915 0.06339 0.08531 0.13845 Eigenvalues --- 0.15271 0.15631 0.15945 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16035 0.16175 0.16528 0.17169 0.19093 Eigenvalues --- 0.20667 0.21238 0.21992 0.22002 0.22014 Eigenvalues --- 0.22163 0.22245 0.22924 0.22990 0.23506 Eigenvalues --- 0.23688 0.23797 0.24036 0.24237 0.24410 Eigenvalues --- 0.24811 0.24849 0.24980 0.25000 0.25003 Eigenvalues --- 0.25053 0.25260 0.25374 0.26233 0.27286 Eigenvalues --- 0.33498 0.35314 0.35462 0.35479 0.35483 Eigenvalues --- 0.35484 0.35539 0.35556 0.35593 0.35594 Eigenvalues --- 0.35605 0.35608 0.35675 0.35697 0.35709 Eigenvalues --- 0.35924 0.36114 0.36479 0.37137 0.38465 Eigenvalues --- 0.39442 0.40007 0.40276 0.41054 0.41344 Eigenvalues --- 0.41458 0.41714 0.41884 0.41980 0.42059 Eigenvalues --- 0.42182 0.42224 0.42244 0.42478 0.43382 Eigenvalues --- 0.43656 0.44549 0.44815 0.45127 0.45276 Eigenvalues --- 0.45821 0.45861 0.46009 0.46133 0.46166 Eigenvalues --- 0.46435 0.46574 0.46635 0.46750 0.46795 Eigenvalues --- 0.47043 0.47104 0.47141 0.47257 0.48485 Eigenvalues --- 0.49817 0.50429 0.53014 0.53578 0.54195 Eigenvalues --- 0.55519 1.26982 1.29980 RFO step: Lambda=-2.01234617D+00 EMin=-2.01234600D+00 I= 1 Eig= -2.01D+00 Dot1= -1.25D-04 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -3.57D-02 Dot1= 7.33D-06 I= 2 Stepn= 1.05D-01 RXN= 2.35D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.32D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= 1.15D-05. Quartic linear search produced a step of -0.00118. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17807333 RMS(Int)= 0.00285127 Iteration 2 RMS(Cart)= 0.01127084 RMS(Int)= 0.00004891 Iteration 3 RMS(Cart)= 0.00002322 RMS(Int)= 0.00004851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65324 0.00004 0.00000 0.01507 0.01507 2.66831 R2 2.65658 -0.00006 0.00000 -0.01747 -0.01744 2.63914 R3 2.75059 0.00007 0.00000 0.02521 0.02521 2.77580 R4 2.62069 -0.00003 0.00000 -0.01148 -0.01151 2.60918 R5 2.05038 -0.00003 0.00000 -0.00823 -0.00823 2.04215 R6 2.61571 -0.00002 0.00000 -0.00201 -0.00198 2.61373 R7 2.04579 -0.00002 0.00000 -0.00746 -0.00746 2.03833 R8 2.65402 -0.00006 0.00000 -0.01482 -0.01486 2.63916 R9 2.04570 -0.00001 0.00000 -0.00267 -0.00267 2.04304 R10 2.65781 -0.00005 0.00000 -0.01555 -0.01556 2.64225 R11 2.04621 -0.00001 0.00000 -0.00241 -0.00241 2.04381 R12 2.66522 0.00004 0.00000 0.01050 0.01050 2.67572 R13 2.69305 0.00000 0.00000 0.00059 0.00059 2.69365 R14 2.69330 -0.00004 0.00000 -0.00967 -0.00967 2.68363 R15 2.64676 -0.00002 0.00000 -0.00167 -0.00167 2.64509 R16 2.64772 -0.00004 0.00000 -0.00895 -0.00895 2.63878 R17 2.63077 -0.00005 0.00000 -0.01358 -0.01358 2.61719 R18 2.04724 -0.00001 0.00000 -0.00394 -0.00394 2.04330 R19 2.63012 -0.00003 0.00000 -0.00609 -0.00609 2.62403 R20 2.04753 -0.00001 0.00000 -0.00341 -0.00341 2.04412 R21 2.63499 -0.00004 0.00000 -0.01181 -0.01181 2.62318 R22 2.04902 0.00000 0.00000 -0.00012 -0.00012 2.04890 R23 2.63555 -0.00006 0.00000 -0.01834 -0.01834 2.61721 R24 2.04913 0.00000 0.00000 -0.00024 -0.00024 2.04889 R25 2.04786 0.00000 0.00000 0.00053 0.00053 2.04840 R26 2.64694 0.00001 0.00000 0.00280 0.00279 2.64973 R27 2.64749 -0.00002 0.00000 -0.00715 -0.00715 2.64034 R28 2.63043 -0.00004 0.00000 -0.00938 -0.00938 2.62104 R29 2.04723 -0.00002 0.00000 -0.00581 -0.00581 2.04143 R30 2.63015 -0.00005 0.00000 -0.01277 -0.01276 2.61739 R31 2.04725 -0.00002 0.00000 -0.00420 -0.00420 2.04304 R32 2.63510 -0.00004 0.00000 -0.01277 -0.01277 2.62233 R33 2.04900 0.00000 0.00000 -0.00011 -0.00011 2.04890 R34 2.63536 -0.00006 0.00000 -0.01666 -0.01666 2.61870 R35 2.04905 0.00000 0.00000 -0.00054 -0.00054 2.04852 R36 2.04781 0.00000 0.00000 0.00048 0.00048 2.04829 R37 2.52952 0.00000 0.00000 0.00056 0.00060 2.53012 R38 2.63505 0.00004 0.00000 0.01112 0.01116 2.64620 R39 2.61114 -0.00001 0.00000 -0.00866 -0.00873 2.60241 R40 2.55256 -0.00002 0.00000 -0.00259 -0.00260 2.54996 R41 2.59548 0.00007 0.00000 0.02284 0.02289 2.61837 R42 2.55128 0.00000 0.00000 0.00227 0.00222 2.55350 R43 2.59903 -0.00001 0.00000 -0.00399 -0.00401 2.59502 R44 2.71005 -0.00001 0.00000 0.00030 0.00030 2.71035 R45 2.65344 -0.00004 0.00000 -0.01315 -0.01316 2.64028 R46 2.56861 0.00003 0.00000 0.00574 0.00573 2.57434 R47 2.65871 -0.00003 0.00000 -0.01216 -0.01216 2.64655 R48 2.03581 0.00000 0.00000 0.00083 0.00083 2.03664 R49 2.63807 -0.00001 0.00000 0.00249 0.00249 2.64056 R50 2.67506 0.00000 0.00000 0.00539 0.00539 2.68045 R51 2.62602 -0.00008 0.00000 -0.02627 -0.02626 2.59975 R52 2.53356 0.00009 0.00000 0.02568 0.02567 2.55922 R53 2.62675 -0.00007 0.00000 -0.01936 -0.01932 2.60743 R54 2.05303 -0.00002 0.00000 -0.00605 -0.00605 2.04698 R55 2.59863 -0.00006 0.00000 -0.01838 -0.01838 2.58026 R56 2.69340 0.00001 0.00000 0.00899 0.00899 2.70239 R57 2.68828 0.00000 0.00000 -0.00200 -0.00200 2.68628 R58 2.18643 0.00014 0.00000 0.01779 0.01779 2.20422 R59 2.18642 0.00010 0.00000 0.01281 0.01281 2.19923 R60 2.03900 -0.00002 0.00000 -0.00655 -0.00655 2.03246 R61 1.90208 -0.00012 0.00000 -0.03824 -0.03824 1.86384 R62 1.90406 -0.00005 0.00000 -0.01646 -0.01646 1.88760 R63 1.90895 -0.00005 0.00000 -0.01652 -0.01652 1.89243 A1 2.05476 -0.00007 0.00000 -0.02721 -0.02717 2.02759 A2 2.14155 0.00025 0.00000 0.08263 0.08261 2.22415 A3 2.08688 -0.00017 0.00000 -0.05542 -0.05544 2.03144 A4 2.11790 0.00002 0.00000 0.00981 0.00978 2.12768 A5 2.10906 0.00005 0.00000 0.02308 0.02309 2.13215 A6 2.05582 -0.00007 0.00000 -0.03286 -0.03285 2.02296 A7 2.11497 0.00005 0.00000 0.01748 0.01753 2.13250 A8 2.07219 -0.00009 0.00000 -0.01787 -0.01790 2.05429 A9 2.09590 0.00003 0.00000 0.00050 0.00046 2.09636 A10 2.10658 0.00002 0.00000 0.00700 0.00693 2.11351 A11 2.08848 0.00001 0.00000 -0.00378 -0.00376 2.08472 A12 2.08810 -0.00003 0.00000 -0.00326 -0.00324 2.08485 A13 2.11006 0.00001 0.00000 0.00273 0.00275 2.11281 A14 2.08754 0.00000 0.00000 -0.00139 -0.00140 2.08614 A15 2.08557 -0.00001 0.00000 -0.00135 -0.00137 2.08420 A16 2.06205 -0.00003 0.00000 -0.00974 -0.00978 2.05227 A17 2.10962 -0.00002 0.00000 -0.00294 -0.00293 2.10669 A18 2.11151 0.00004 0.00000 0.01267 0.01268 2.12419 A19 2.10009 -0.00004 0.00000 -0.01001 -0.01001 2.09008 A20 2.10245 0.00001 0.00000 -0.00546 -0.00546 2.09699 A21 2.08059 0.00003 0.00000 0.01551 0.01551 2.09610 A22 2.10105 0.00001 0.00000 0.00423 0.00423 2.10528 A23 2.10284 -0.00001 0.00000 0.00109 0.00109 2.10393 A24 2.07927 -0.00001 0.00000 -0.00531 -0.00531 2.07396 A25 2.09871 0.00000 0.00000 0.00046 0.00046 2.09917 A26 2.08546 -0.00002 0.00000 -0.00183 -0.00183 2.08364 A27 2.09901 0.00002 0.00000 0.00137 0.00137 2.10038 A28 2.09901 0.00000 0.00000 0.00044 0.00044 2.09945 A29 2.08614 -0.00002 0.00000 -0.00107 -0.00107 2.08507 A30 2.09804 0.00002 0.00000 0.00062 0.00062 2.09867 A31 2.10349 0.00001 0.00000 0.00299 0.00299 2.10647 A32 2.08389 -0.00001 0.00000 -0.00286 -0.00286 2.08103 A33 2.09574 0.00000 0.00000 -0.00012 -0.00012 2.09562 A34 2.10312 0.00001 0.00000 0.00279 0.00279 2.10591 A35 2.08423 -0.00001 0.00000 -0.00371 -0.00371 2.08052 A36 2.09571 0.00000 0.00000 0.00093 0.00093 2.09664 A37 2.08265 0.00000 0.00000 -0.00135 -0.00135 2.08131 A38 2.10028 0.00000 0.00000 0.00076 0.00076 2.10103 A39 2.10025 0.00000 0.00000 0.00060 0.00059 2.10084 A40 2.09941 0.00005 0.00000 0.02277 0.02277 2.12219 A41 2.10432 -0.00003 0.00000 -0.01629 -0.01628 2.08803 A42 2.07942 -0.00002 0.00000 -0.00648 -0.00648 2.07294 A43 2.09870 -0.00001 0.00000 -0.00219 -0.00220 2.09651 A44 2.08566 -0.00001 0.00000 0.00088 0.00088 2.08654 A45 2.09882 0.00001 0.00000 0.00131 0.00132 2.10014 A46 2.09870 0.00000 0.00000 0.00239 0.00239 2.10109 A47 2.08643 -0.00001 0.00000 -0.00237 -0.00238 2.08405 A48 2.09805 0.00001 0.00000 -0.00001 -0.00001 2.09804 A49 2.10349 0.00001 0.00000 0.00448 0.00447 2.10797 A50 2.08377 -0.00001 0.00000 -0.00426 -0.00426 2.07951 A51 2.09584 0.00000 0.00000 -0.00021 -0.00021 2.09563 A52 2.10343 0.00001 0.00000 0.00447 0.00447 2.10790 A53 2.08383 -0.00001 0.00000 -0.00446 -0.00447 2.07936 A54 2.09583 0.00000 0.00000 0.00000 -0.00001 2.09583 A55 2.08250 -0.00001 0.00000 -0.00264 -0.00264 2.07986 A56 2.10043 0.00001 0.00000 0.00192 0.00192 2.10236 A57 2.10025 0.00000 0.00000 0.00072 0.00072 2.10096 A58 2.17336 -0.00015 0.00000 -0.05046 -0.05048 2.12288 A59 2.14905 0.00022 0.00000 0.07384 0.07381 2.22286 A60 1.96078 -0.00006 0.00000 -0.02338 -0.02333 1.93745 A61 1.98126 -0.00002 0.00000 -0.00376 -0.00382 1.97744 A62 1.83210 0.00000 0.00000 -0.00090 -0.00085 1.83125 A63 2.46982 0.00001 0.00000 0.00465 0.00467 2.47449 A64 1.97907 -0.00001 0.00000 0.00327 0.00323 1.98230 A65 1.82653 0.00000 0.00000 -0.00164 -0.00168 1.82485 A66 2.47758 0.00000 0.00000 -0.00162 -0.00155 2.47603 A67 2.30970 0.00005 0.00000 0.00921 0.00922 2.31891 A68 2.09853 -0.00004 0.00000 -0.01127 -0.01126 2.08726 A69 1.87496 0.00000 0.00000 0.00206 0.00203 1.87699 A70 2.18913 -0.00001 0.00000 0.00323 0.00323 2.19236 A71 1.88632 0.00001 0.00000 -0.00102 -0.00102 1.88530 A72 2.20773 0.00000 0.00000 -0.00221 -0.00221 2.20552 A73 2.33262 -0.00003 0.00000 -0.02205 -0.02206 2.31056 A74 1.85339 0.00000 0.00000 0.00732 0.00733 1.86072 A75 2.09717 0.00003 0.00000 0.01474 0.01473 2.11191 A76 2.15278 -0.00004 0.00000 -0.01273 -0.01274 2.14005 A77 2.16213 0.00005 0.00000 0.01309 0.01308 2.17522 A78 1.96827 -0.00001 0.00000 -0.00036 -0.00036 1.96791 A79 2.01847 0.00004 0.00000 0.01758 0.01758 2.03605 A80 2.25685 -0.00007 0.00000 -0.02978 -0.02978 2.22707 A81 2.00787 0.00003 0.00000 0.01220 0.01220 2.02007 A82 2.08998 0.00002 0.00000 0.00847 0.00847 2.09845 A83 2.15137 -0.00003 0.00000 0.00214 0.00214 2.15351 A84 2.04184 0.00000 0.00000 -0.01060 -0.01060 2.03123 A85 1.80499 0.00005 0.00000 0.01639 0.01641 1.82140 A86 1.79977 0.00000 0.00000 -0.00336 -0.00348 1.79629 A87 1.87999 -0.00001 0.00000 -0.00537 -0.00540 1.87459 A88 2.20203 0.00002 0.00000 0.00645 0.00645 2.20847 A89 2.20117 0.00000 0.00000 -0.00107 -0.00107 2.20010 A90 1.85121 0.00003 0.00000 0.01245 0.01237 1.86358 A91 2.20532 0.00003 0.00000 0.00661 0.00654 2.21186 A92 2.22530 -0.00006 0.00000 -0.01793 -0.01802 2.20728 A93 1.84556 0.00001 0.00000 0.00137 0.00121 1.84677 A94 2.23052 -0.00002 0.00000 -0.00298 -0.00323 2.22729 A95 2.20707 0.00001 0.00000 0.00189 0.00162 2.20869 A96 1.93011 0.00000 0.00000 -0.00298 -0.00301 1.92710 A97 2.13967 -0.00001 0.00000 0.00227 0.00225 2.14192 A98 2.21340 0.00001 0.00000 0.00071 0.00070 2.21410 A99 3.13255 -0.00003 0.00000 -0.03713 -0.03713 3.09542 A100 3.12587 -0.00013 0.00000 -0.08140 -0.08140 3.04447 A101 3.14319 -0.00001 0.00000 -0.01062 -0.01062 3.13258 A102 3.14140 -0.00001 0.00000 -0.00984 -0.00984 3.13155 D1 0.00001 0.00001 0.00000 0.00249 0.00250 0.00251 D2 -3.11024 0.00001 0.00000 0.00238 0.00237 -3.10786 D3 3.13880 0.00001 0.00000 0.00045 0.00039 3.13919 D4 0.02855 0.00001 0.00000 0.00033 0.00027 0.02882 D5 -0.00728 0.00000 0.00000 0.00425 0.00425 -0.00303 D6 -3.13205 -0.00001 0.00000 -0.00327 -0.00323 -3.13528 D7 3.13702 0.00000 0.00000 0.00600 0.00589 -3.14027 D8 0.01225 -0.00001 0.00000 -0.00151 -0.00158 0.01067 D9 -3.02461 0.00001 0.00000 0.01211 0.01216 -3.01245 D10 0.11568 0.00003 0.00000 0.01239 0.01237 0.12805 D11 0.11413 0.00001 0.00000 0.01007 0.01009 0.12422 D12 -3.02877 0.00002 0.00000 0.01036 0.01030 -3.01846 D13 0.00655 -0.00001 0.00000 -0.00554 -0.00557 0.00099 D14 -3.12759 0.00001 0.00000 0.00233 0.00230 -3.12528 D15 3.11773 -0.00001 0.00000 -0.00449 -0.00453 3.11320 D16 -0.01641 0.00001 0.00000 0.00339 0.00334 -0.01307 D17 0.00806 -0.00001 0.00000 -0.00793 -0.00799 0.00007 D18 -3.12818 0.00000 0.00000 -0.00399 -0.00405 -3.13223 D19 3.13260 0.00000 0.00000 -0.00049 -0.00050 3.13210 D20 -0.00364 0.00001 0.00000 0.00345 0.00344 -0.00020 D21 -0.00582 0.00000 0.00000 0.00186 0.00185 -0.00397 D22 3.13703 0.00001 0.00000 0.01003 0.00996 -3.13620 D23 3.12832 -0.00002 0.00000 -0.00602 -0.00602 3.12230 D24 -0.01202 -0.00001 0.00000 0.00215 0.00208 -0.00993 D25 -0.00140 0.00001 0.00000 0.00489 0.00486 0.00346 D26 3.13894 0.00000 0.00000 -0.00330 -0.00335 3.13559 D27 3.13484 0.00000 0.00000 0.00095 0.00092 3.13577 D28 -0.00800 -0.00001 0.00000 -0.00724 -0.00728 -0.01529 D29 -0.61481 0.00001 0.00000 -0.01169 -0.01169 -0.62650 D30 2.51605 0.00001 0.00000 -0.00620 -0.00625 2.50980 D31 2.52807 0.00002 0.00000 -0.00327 -0.00323 2.52484 D32 -0.62426 0.00002 0.00000 0.00221 0.00221 -0.62205 D33 2.34752 -0.00002 0.00000 -0.00186 -0.00185 2.34567 D34 -0.80234 -0.00001 0.00000 -0.00024 -0.00023 -0.80257 D35 -0.78347 -0.00002 0.00000 -0.00715 -0.00716 -0.79063 D36 2.34986 -0.00002 0.00000 -0.00553 -0.00554 2.34432 D37 2.37692 -0.00002 0.00000 -0.00756 -0.00757 2.36934 D38 -0.77371 -0.00002 0.00000 -0.00631 -0.00633 -0.78004 D39 -0.77529 -0.00001 0.00000 -0.00229 -0.00227 -0.77756 D40 2.35727 -0.00002 0.00000 -0.00104 -0.00103 2.35624 D41 3.13105 0.00000 0.00000 0.00095 0.00095 3.13200 D42 -0.00722 -0.00001 0.00000 -0.00016 -0.00016 -0.00738 D43 -0.00238 0.00000 0.00000 -0.00068 -0.00067 -0.00306 D44 -3.14065 -0.00001 0.00000 -0.00179 -0.00179 3.14074 D45 3.13914 0.00000 0.00000 -0.00035 -0.00035 3.13879 D46 -0.00398 0.00000 0.00000 -0.00212 -0.00212 -0.00610 D47 -0.01062 0.00000 0.00000 0.00129 0.00129 -0.00933 D48 3.12945 0.00000 0.00000 -0.00047 -0.00047 3.12897 D49 0.01175 0.00000 0.00000 -0.00030 -0.00030 0.01145 D50 3.14100 0.00000 0.00000 -0.00008 -0.00008 3.14092 D51 -3.13319 0.00001 0.00000 0.00082 0.00082 -3.13237 D52 -0.00394 0.00001 0.00000 0.00104 0.00104 -0.00290 D53 0.01443 0.00000 0.00000 -0.00085 -0.00085 0.01358 D54 3.13908 0.00000 0.00000 -0.00015 -0.00015 3.13893 D55 -3.12562 0.00001 0.00000 0.00093 0.00093 -3.12469 D56 -0.00098 0.00001 0.00000 0.00163 0.00163 0.00065 D57 -0.00802 0.00000 0.00000 0.00071 0.00071 -0.00730 D58 3.13632 0.00000 0.00000 -0.00026 -0.00026 3.13607 D59 -3.13718 0.00000 0.00000 0.00051 0.00051 -3.13667 D60 0.00716 0.00000 0.00000 -0.00046 -0.00046 0.00670 D61 -0.00507 0.00000 0.00000 -0.00014 -0.00014 -0.00521 D62 3.13378 0.00000 0.00000 0.00082 0.00082 3.13460 D63 -3.12960 0.00000 0.00000 -0.00080 -0.00080 -3.13040 D64 0.00925 0.00000 0.00000 0.00017 0.00016 0.00941 D65 3.12955 -0.00001 0.00000 -0.00067 -0.00066 3.12889 D66 -0.00909 -0.00001 0.00000 -0.00129 -0.00128 -0.01037 D67 -0.00314 -0.00001 0.00000 -0.00184 -0.00184 -0.00498 D68 3.14141 -0.00001 0.00000 -0.00246 -0.00246 3.13895 D69 3.14039 0.00001 0.00000 0.00133 0.00134 -3.14145 D70 -0.00015 0.00000 0.00000 -0.00175 -0.00174 -0.00189 D71 -0.01014 0.00000 0.00000 0.00271 0.00271 -0.00743 D72 3.13251 0.00000 0.00000 -0.00037 -0.00038 3.13214 D73 0.01233 0.00000 0.00000 -0.00013 -0.00012 0.01221 D74 3.14041 0.00001 0.00000 0.00064 0.00064 3.14105 D75 -3.13224 0.00001 0.00000 0.00049 0.00050 -3.13173 D76 -0.00416 0.00001 0.00000 0.00126 0.00127 -0.00289 D77 0.01441 0.00000 0.00000 -0.00151 -0.00151 0.01289 D78 3.14114 0.00000 0.00000 -0.00160 -0.00160 3.13954 D79 -3.12825 0.00001 0.00000 0.00159 0.00160 -3.12665 D80 -0.00152 0.00001 0.00000 0.00151 0.00151 -0.00001 D81 -0.00813 0.00000 0.00000 0.00127 0.00127 -0.00686 D82 3.13467 0.00000 0.00000 0.00034 0.00034 3.13500 D83 -3.13612 0.00000 0.00000 0.00053 0.00053 -3.13559 D84 0.00668 0.00000 0.00000 -0.00040 -0.00040 0.00628 D85 -0.00523 0.00000 0.00000 -0.00047 -0.00047 -0.00570 D86 3.13516 0.00000 0.00000 0.00046 0.00046 3.13562 D87 -3.13186 0.00000 0.00000 -0.00035 -0.00035 -3.13221 D88 0.00853 0.00000 0.00000 0.00058 0.00058 0.00911 D89 -3.14041 -0.00001 0.00000 -0.00241 -0.00246 3.14032 D90 0.00236 -0.00002 0.00000 -0.00274 -0.00270 -0.00034 D91 3.13895 0.00001 0.00000 0.01006 0.01014 -3.13409 D92 0.04998 0.00000 0.00000 -0.01123 -0.01143 0.03854 D93 -0.00380 0.00003 0.00000 0.01029 0.01031 0.00650 D94 -3.09278 0.00001 0.00000 -0.01100 -0.01127 -3.10405 D95 -3.14048 0.00001 0.00000 0.01206 0.01202 -3.12846 D96 -0.00224 0.00001 0.00000 0.01237 0.01238 0.01013 D97 -0.00069 0.00002 0.00000 0.01119 0.01116 0.01047 D98 3.13755 0.00002 0.00000 0.01150 0.01151 -3.13412 D99 -0.00003 0.00000 0.00000 -0.00613 -0.00615 -0.00618 D100 -3.13884 -0.00001 0.00000 -0.00476 -0.00479 3.13956 D101 0.00023 0.00001 0.00000 0.00303 0.00315 0.00338 D102 -3.13343 -0.00002 0.00000 -0.03520 -0.03507 3.11469 D103 3.13918 0.00001 0.00000 0.00173 0.00185 3.14103 D104 0.00552 -0.00001 0.00000 -0.03650 -0.03637 -0.03085 D105 0.00084 -0.00003 0.00000 -0.02056 -0.02045 -0.01962 D106 -3.13549 -0.00004 0.00000 -0.02105 -0.02101 3.12668 D107 0.00345 -0.00002 0.00000 -0.01288 -0.01302 -0.00957 D108 3.09162 0.00000 0.00000 0.00973 0.00946 3.10108 D109 3.14005 -0.00002 0.00000 -0.01241 -0.01248 3.12757 D110 -0.05496 0.00000 0.00000 0.01020 0.01000 -0.04496 D111 3.13470 0.00001 0.00000 0.01453 0.01451 -3.13398 D112 -0.00676 0.00001 0.00000 0.00838 0.00841 0.00165 D113 -0.00681 0.00002 0.00000 0.02125 0.02122 0.01441 D114 3.13492 0.00001 0.00000 0.01510 0.01512 -3.13315 D115 -3.14100 -0.00001 0.00000 -0.00446 -0.00441 3.13777 D116 -0.00060 0.00000 0.00000 0.00333 0.00339 0.00279 D117 0.00052 -0.00001 0.00000 -0.01055 -0.01053 -0.01001 D118 3.14092 -0.00001 0.00000 -0.00276 -0.00272 3.13819 D119 3.14105 0.00001 0.00000 0.00668 0.00674 -3.13540 D120 -0.00081 0.00000 0.00000 -0.00375 -0.00369 -0.00451 D121 -0.00048 0.00001 0.00000 0.01188 0.01190 0.01142 D122 3.14084 0.00001 0.00000 0.00145 0.00146 -3.14088 D123 0.00100 0.00000 0.00000 0.00215 0.00218 0.00318 D124 -3.14093 0.00000 0.00000 0.00352 0.00355 -3.13739 D125 -3.14118 0.00000 0.00000 0.00027 0.00029 -3.14089 D126 0.00007 0.00000 0.00000 0.00164 0.00165 0.00172 D127 -0.00036 0.00001 0.00000 0.00542 0.00544 0.00508 D128 -3.14076 0.00000 0.00000 -0.00237 -0.00233 3.14010 D129 3.14064 0.00000 0.00000 0.00351 0.00353 -3.13902 D130 0.00024 0.00000 0.00000 -0.00428 -0.00423 -0.00400 D131 -3.14117 0.00000 0.00000 -0.00173 -0.00173 3.14028 D132 0.00037 0.00000 0.00000 -0.00272 -0.00272 -0.00235 D133 0.00080 0.00000 0.00000 -0.00325 -0.00325 -0.00245 D134 -3.14085 0.00000 0.00000 -0.00424 -0.00424 3.13810 D135 0.00026 -0.00001 0.00000 -0.00847 -0.00845 -0.00819 D136 -3.14106 0.00000 0.00000 0.00250 0.00252 -3.13853 D137 3.14157 -0.00001 0.00000 -0.00733 -0.00729 3.13428 D138 0.00025 0.00000 0.00000 0.00365 0.00369 0.00394 D139 3.14104 0.00003 0.00000 0.01690 0.01696 -3.12518 D140 -0.00068 0.00004 0.00000 0.02244 0.02241 0.02173 D141 -3.14143 -0.00002 0.00000 -0.01097 -0.01097 3.13078 D142 -0.00763 0.00000 0.00000 0.02656 0.02668 0.01905 D143 0.00029 -0.00003 0.00000 -0.01654 -0.01655 -0.01626 D144 3.13408 0.00000 0.00000 0.02099 0.02111 -3.12799 D145 3.14155 0.00000 0.00000 0.00139 0.00139 -3.14025 D146 0.00008 0.00000 0.00000 -0.00056 -0.00056 -0.00048 D147 -0.00010 0.00000 0.00000 0.00041 0.00041 0.00031 D148 -3.14156 0.00000 0.00000 -0.00154 -0.00154 3.14008 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.650255 0.001800 NO RMS Displacement 0.182009 0.001200 NO Predicted change in Energy=-4.478935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474779 0.089389 0.055206 2 6 0 2.229385 1.138924 0.623379 3 6 0 2.204940 -0.952823 -0.520189 4 6 0 3.610015 1.136314 0.608161 5 1 0 1.764268 1.977983 1.120848 6 6 0 3.587915 -0.960717 -0.539002 7 1 0 1.653016 -1.764803 -0.966875 8 6 0 4.322921 0.086989 0.024102 9 1 0 4.148145 1.953264 1.068428 10 1 0 4.109950 -1.785913 -1.004033 11 7 0 5.738838 0.089605 0.018898 12 6 0 6.443388 1.319364 -0.133123 13 6 0 7.531320 1.624637 0.692968 14 6 0 6.064791 2.237526 -1.114715 15 6 0 8.217785 2.816605 0.531454 16 1 0 7.831693 0.920447 1.456537 17 6 0 6.752806 3.435376 -1.255934 18 1 0 5.232912 2.006889 -1.766531 19 6 0 7.831657 3.730700 -0.439232 20 1 0 9.057606 3.036218 1.181090 21 1 0 6.445449 4.134440 -2.025601 22 1 0 8.369402 4.664369 -0.557860 23 6 0 6.454897 -1.127296 0.171003 24 6 0 7.561286 -1.434101 -0.633907 25 6 0 6.060639 -2.043226 1.149686 26 6 0 8.247681 -2.625076 -0.448979 27 1 0 7.875528 -0.736063 -1.396134 28 6 0 6.748008 -3.234739 1.311602 29 1 0 5.214374 -1.813167 1.781949 30 6 0 7.845069 -3.533689 0.519513 31 1 0 9.100652 -2.846554 -1.080596 32 1 0 6.425936 -3.929908 2.078496 33 1 0 8.381625 -4.465611 0.655469 34 6 0 0.011854 -0.033245 0.005740 35 6 0 -1.904223 -0.885368 -0.328956 36 6 0 -2.171479 0.368819 0.173136 37 6 0 -5.492893 -0.662714 -0.253836 38 6 0 -7.633265 -1.308282 -0.527157 39 6 0 -7.629779 -0.007917 -0.007128 40 1 0 -8.510982 -1.887044 -0.764171 41 6 0 -4.070297 -0.498090 -0.175075 42 6 0 -8.675081 0.883383 0.346254 43 1 0 -8.378851 1.850047 0.735053 44 6 0 -10.020270 0.668359 0.253603 45 6 0 -10.941430 1.685376 0.656293 46 6 0 -10.587459 -0.539952 -0.235270 47 7 0 -11.652114 2.551198 0.981600 48 7 0 -10.945960 -1.569790 -0.641841 49 7 0 -0.584865 -1.148602 -0.433015 50 7 0 -3.491187 0.632353 0.294832 51 6 0 -6.305569 -1.714392 -0.684680 52 1 0 -5.975116 -2.665624 -1.062465 53 7 0 -0.934634 0.927112 0.383551 54 1 0 -0.751169 1.839372 0.710533 55 7 0 -3.148374 -1.452368 -0.553541 56 1 0 -3.347699 -2.353166 -0.936398 57 7 0 -6.310490 0.353377 0.139753 58 1 0 -5.961585 1.223818 0.491122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3031549 0.0235145 0.0221835 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3339.0764945368 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.02D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.44D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004970 0.000667 0.002844 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.60513287 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563147 0.006962159 0.002582875 2 6 -0.011727019 0.000389631 0.000050660 3 6 0.003700606 -0.005721350 -0.002836519 4 6 0.001988957 0.002528130 0.001675639 5 1 -0.005727179 0.001490072 0.000543523 6 6 0.000762914 -0.003764134 -0.002626091 7 1 0.000327068 -0.002431628 -0.001428844 8 6 0.006317942 -0.000208095 0.000399838 9 1 0.000020808 0.001080325 0.000493526 10 1 0.000116530 -0.001031137 -0.000438436 11 7 -0.004055214 0.002633580 -0.002796784 12 6 0.000984938 -0.002877609 0.000796564 13 6 -0.002215474 -0.004999907 0.000893844 14 6 -0.002066678 -0.001018776 -0.001659862 15 6 0.005262699 0.001147423 0.004168073 16 1 0.000520112 -0.001036922 0.001093476 17 6 -0.004885969 0.001597916 -0.005656912 18 1 -0.000979782 -0.000155822 -0.000786129 19 6 0.004209061 0.005591162 0.000364889 20 1 0.000206997 0.000149481 0.000081505 21 1 -0.000035165 0.000215142 -0.000163031 22 1 0.000030119 -0.000106999 0.000065521 23 6 0.001527611 -0.000652005 0.000248233 24 6 -0.003906927 0.004547224 0.000857330 25 6 -0.001892817 0.001812971 0.000877480 26 6 0.004751164 0.000135419 -0.004348177 27 1 0.000668892 0.001575696 -0.001511340 28 6 -0.003677192 -0.004045507 0.005907396 29 1 -0.001131916 0.000205915 0.000994416 30 6 0.003910359 -0.005115466 -0.000159571 31 1 0.000220117 -0.000112159 -0.000098025 32 1 0.000004497 -0.000432744 0.000279398 33 1 0.000082628 0.000146373 -0.000111938 34 6 -0.003830020 -0.000226590 0.000670763 35 6 -0.003536129 -0.004076199 -0.001675398 36 6 -0.001455014 -0.000673423 0.000267579 37 6 0.004082036 0.004438396 0.000861579 38 6 0.000073154 -0.006546023 -0.002868398 39 6 -0.008932864 0.002457068 0.000523268 40 1 0.001622188 0.000317206 0.000163206 41 6 0.002610675 0.011734395 0.006492745 42 6 0.007440425 -0.003091706 -0.001287922 43 1 0.000742087 0.001560431 0.000655646 44 6 -0.015629029 0.003032353 0.001263600 45 6 -0.008364096 0.016772144 0.004868735 46 6 -0.000094221 -0.016531642 -0.005479047 47 7 0.011873226 -0.016710481 -0.005368668 48 7 0.000736954 0.014844142 0.005219248 49 7 -0.001931300 -0.003886806 -0.001581358 50 7 -0.003979133 -0.006408223 -0.005587555 51 6 -0.003137674 -0.000412048 0.000614936 52 1 0.001022918 -0.002031316 -0.000705815 53 7 0.005324238 -0.013165933 -0.002691244 54 1 0.005345270 0.018640815 0.006734419 55 7 0.011520032 0.007111206 0.002093602 56 1 -0.001598597 -0.007405439 -0.002785137 57 7 0.005061109 -0.004920498 -0.000901606 58 1 0.003284226 0.006679813 0.002750294 ------------------------------------------------------------------- Cartesian Forces: Max 0.018640815 RMS 0.004823236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021131795 RMS 0.003757749 Search for a local minimum. Step number 27 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98970. Iteration 1 RMS(Cart)= 0.16912377 RMS(Int)= 0.00264279 Iteration 2 RMS(Cart)= 0.01502130 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00004714 RMS(Int)= 0.00000049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66831 -0.00729 -0.01491 0.00000 -0.01491 2.65340 R2 2.63914 0.01027 0.01726 0.00000 0.01726 2.65640 R3 2.77580 -0.00843 -0.02495 0.00000 -0.02495 2.75085 R4 2.60918 0.00531 0.01139 0.00000 0.01139 2.62057 R5 2.04215 0.00391 0.00814 0.00000 0.00814 2.05030 R6 2.61373 0.00143 0.00196 0.00000 0.00196 2.61569 R7 2.03833 0.00227 0.00738 0.00000 0.00738 2.04571 R8 2.63916 0.00786 0.01470 0.00000 0.01470 2.65386 R9 2.04304 0.00104 0.00264 0.00000 0.00264 2.04568 R10 2.64225 0.00556 0.01540 0.00000 0.01540 2.65765 R11 2.04381 0.00103 0.00238 0.00000 0.00238 2.04619 R12 2.67572 -0.00247 -0.01039 0.00000 -0.01039 2.66533 R13 2.69365 -0.00070 -0.00059 0.00000 -0.00059 2.69306 R14 2.68363 0.00229 0.00957 0.00000 0.00957 2.69320 R15 2.64509 0.00203 0.00165 0.00000 0.00165 2.64674 R16 2.63878 0.00420 0.00886 0.00000 0.00886 2.64763 R17 2.61719 0.00612 0.01344 0.00000 0.01344 2.63063 R18 2.04330 0.00159 0.00390 0.00000 0.00390 2.04720 R19 2.62403 0.00378 0.00602 0.00000 0.00602 2.63006 R20 2.04412 0.00126 0.00338 0.00000 0.00338 2.04750 R21 2.62318 0.00635 0.01169 0.00000 0.01169 2.63487 R22 2.04890 0.00024 0.00012 0.00000 0.00012 2.04902 R23 2.61721 0.00828 0.01815 0.00000 0.01815 2.63536 R24 2.04889 0.00026 0.00023 0.00000 0.00023 2.04912 R25 2.04840 -0.00009 -0.00053 0.00000 -0.00053 2.04787 R26 2.64973 -0.00042 -0.00276 0.00000 -0.00276 2.64697 R27 2.64034 0.00480 0.00708 0.00000 0.00708 2.64742 R28 2.62104 0.00476 0.00929 0.00000 0.00929 2.63033 R29 2.04143 0.00228 0.00575 0.00000 0.00575 2.04717 R30 2.61739 0.00614 0.01263 0.00000 0.01263 2.63002 R31 2.04304 0.00151 0.00416 0.00000 0.00416 2.04720 R32 2.62233 0.00629 0.01264 0.00000 0.01264 2.63497 R33 2.04890 0.00025 0.00011 0.00000 0.00011 2.04900 R34 2.61870 0.00776 0.01649 0.00000 0.01649 2.63519 R35 2.04852 0.00047 0.00053 0.00000 0.00053 2.04905 R36 2.04829 -0.00010 -0.00048 0.00000 -0.00048 2.04781 R37 2.53012 0.00131 -0.00059 0.00000 -0.00059 2.52952 R38 2.64620 -0.00544 -0.01104 0.00000 -0.01104 2.63516 R39 2.60241 0.00326 0.00864 0.00000 0.00864 2.61105 R40 2.54996 -0.00149 0.00257 0.00000 0.00257 2.55253 R41 2.61837 -0.00851 -0.02265 0.00000 -0.02265 2.59572 R42 2.55350 -0.00075 -0.00220 0.00000 -0.00220 2.55130 R43 2.59502 0.00011 0.00397 0.00000 0.00397 2.59899 R44 2.71035 0.00022 -0.00029 0.00000 -0.00029 2.71005 R45 2.64028 0.00456 0.01302 0.00000 0.01302 2.65330 R46 2.57434 -0.00069 -0.00568 0.00000 -0.00568 2.56867 R47 2.64655 0.00606 0.01203 0.00000 0.01203 2.65858 R48 2.03664 -0.00152 -0.00082 0.00000 -0.00082 2.03582 R49 2.64056 0.00117 -0.00246 0.00000 -0.00246 2.63810 R50 2.68045 0.00234 -0.00533 0.00000 -0.00533 2.67512 R51 2.59975 0.00976 0.02599 0.00000 0.02599 2.62575 R52 2.55922 -0.00988 -0.02540 0.00000 -0.02540 2.53382 R53 2.60743 0.00509 0.01912 0.00000 0.01912 2.62655 R54 2.04698 0.00183 0.00599 0.00000 0.00599 2.05297 R55 2.58026 0.01102 0.01819 0.00000 0.01819 2.59844 R56 2.70239 -0.00237 -0.00889 0.00000 -0.00889 2.69349 R57 2.68628 0.00128 0.00198 0.00000 0.00198 2.68826 R58 2.20422 -0.02113 -0.01760 0.00000 -0.01760 2.18662 R59 2.19923 -0.01523 -0.01268 0.00000 -0.01268 2.18655 R60 2.03246 0.00236 0.00648 0.00000 0.00648 2.03894 R61 1.86384 0.02045 0.03784 0.00000 0.03784 1.90169 R62 1.88760 0.00807 0.01629 0.00000 0.01629 1.90389 R63 1.89243 0.00791 0.01635 0.00000 0.01635 1.90878 A1 2.02759 0.00665 0.02689 0.00000 0.02689 2.05448 A2 2.22415 -0.02021 -0.08175 0.00000 -0.08175 2.14240 A3 2.03144 0.01357 0.05487 0.00000 0.05487 2.08631 A4 2.12768 -0.00249 -0.00968 0.00000 -0.00968 2.11800 A5 2.13215 -0.00330 -0.02285 0.00000 -0.02285 2.10930 A6 2.02296 0.00580 0.03252 0.00000 0.03252 2.05548 A7 2.13250 -0.00342 -0.01734 0.00000 -0.01735 2.11515 A8 2.05429 0.00345 0.01772 0.00000 0.01772 2.07200 A9 2.09636 -0.00003 -0.00046 0.00000 -0.00046 2.09590 A10 2.11351 -0.00070 -0.00686 0.00000 -0.00686 2.10665 A11 2.08472 -0.00022 0.00372 0.00000 0.00372 2.08844 A12 2.08485 0.00093 0.00321 0.00000 0.00321 2.08806 A13 2.11281 -0.00169 -0.00272 0.00000 -0.00272 2.11009 A14 2.08614 0.00039 0.00139 0.00000 0.00139 2.08753 A15 2.08420 0.00130 0.00135 0.00000 0.00135 2.08555 A16 2.05227 0.00166 0.00968 0.00000 0.00968 2.06195 A17 2.10669 0.00092 0.00290 0.00000 0.00290 2.10959 A18 2.12419 -0.00258 -0.01254 0.00000 -0.01254 2.11164 A19 2.09008 0.00208 0.00991 0.00000 0.00991 2.09999 A20 2.09699 0.00163 0.00541 0.00000 0.00541 2.10240 A21 2.09610 -0.00372 -0.01535 0.00000 -0.01535 2.08075 A22 2.10528 -0.00192 -0.00418 0.00000 -0.00418 2.10109 A23 2.10393 0.00014 -0.00108 0.00000 -0.00108 2.10285 A24 2.07396 0.00177 0.00526 0.00000 0.00526 2.07922 A25 2.09917 0.00002 -0.00045 0.00000 -0.00045 2.09871 A26 2.08364 0.00002 0.00181 0.00000 0.00181 2.08544 A27 2.10038 -0.00003 -0.00136 0.00000 -0.00136 2.09902 A28 2.09945 0.00003 -0.00044 0.00000 -0.00044 2.09901 A29 2.08507 0.00012 0.00106 0.00000 0.00106 2.08612 A30 2.09867 -0.00014 -0.00062 0.00000 -0.00062 2.09805 A31 2.10647 -0.00089 -0.00295 0.00000 -0.00295 2.10352 A32 2.08103 0.00056 0.00283 0.00000 0.00283 2.08386 A33 2.09562 0.00033 0.00012 0.00000 0.00012 2.09574 A34 2.10591 -0.00079 -0.00276 0.00000 -0.00276 2.10315 A35 2.08052 0.00047 0.00367 0.00000 0.00367 2.08419 A36 2.09664 0.00032 -0.00092 0.00000 -0.00092 2.09572 A37 2.08131 -0.00013 0.00133 0.00000 0.00133 2.08264 A38 2.10103 -0.00003 -0.00075 0.00000 -0.00075 2.10028 A39 2.10084 0.00016 -0.00059 0.00000 -0.00059 2.10026 A40 2.12219 -0.00589 -0.02254 0.00000 -0.02254 2.09965 A41 2.08803 0.00427 0.01612 0.00000 0.01612 2.10415 A42 2.07294 0.00162 0.00642 0.00000 0.00642 2.07936 A43 2.09651 0.00090 0.00217 0.00000 0.00217 2.09868 A44 2.08654 -0.00055 -0.00087 0.00000 -0.00087 2.08566 A45 2.10014 -0.00036 -0.00130 0.00000 -0.00130 2.09884 A46 2.10109 -0.00020 -0.00236 0.00000 -0.00236 2.09872 A47 2.08405 0.00027 0.00235 0.00000 0.00235 2.08641 A48 2.09804 -0.00007 0.00001 0.00000 0.00001 2.09805 A49 2.10797 -0.00060 -0.00443 0.00000 -0.00443 2.10354 A50 2.07951 0.00038 0.00421 0.00000 0.00421 2.08373 A51 2.09563 0.00022 0.00021 0.00000 0.00021 2.09584 A52 2.10790 -0.00162 -0.00443 0.00000 -0.00443 2.10347 A53 2.07936 0.00102 0.00442 0.00000 0.00442 2.08378 A54 2.09583 0.00060 0.00001 0.00000 0.00001 2.09583 A55 2.07986 -0.00010 0.00261 0.00000 0.00261 2.08248 A56 2.10236 -0.00013 -0.00190 0.00000 -0.00190 2.10045 A57 2.10096 0.00023 -0.00071 0.00000 -0.00071 2.10025 A58 2.12288 0.01115 0.04996 0.00000 0.04996 2.17284 A59 2.22286 -0.01857 -0.07305 0.00000 -0.07305 2.14981 A60 1.93745 0.00742 0.02309 0.00000 0.02309 1.96053 A61 1.97744 0.00165 0.00378 0.00000 0.00379 1.98122 A62 1.83125 -0.00130 0.00084 0.00000 0.00084 1.83209 A63 2.47449 -0.00035 -0.00463 0.00000 -0.00463 2.46987 A64 1.98230 0.00049 -0.00320 0.00000 -0.00320 1.97910 A65 1.82485 0.00029 0.00166 0.00000 0.00166 1.82651 A66 2.47603 -0.00078 0.00153 0.00000 0.00153 2.47756 A67 2.31891 -0.00094 -0.00912 0.00000 -0.00912 2.30979 A68 2.08726 0.00136 0.01115 0.00000 0.01115 2.09841 A69 1.87699 -0.00041 -0.00201 0.00000 -0.00201 1.87498 A70 2.19236 0.00092 -0.00319 0.00000 -0.00319 2.18916 A71 1.88530 -0.00048 0.00101 0.00000 0.00101 1.88631 A72 2.20552 -0.00044 0.00219 0.00000 0.00219 2.20771 A73 2.31056 0.00746 0.02183 0.00000 0.02183 2.33239 A74 1.86072 -0.00219 -0.00725 0.00000 -0.00725 1.85347 A75 2.11191 -0.00527 -0.01458 0.00000 -0.01458 2.09733 A76 2.14005 0.00034 0.01260 0.00000 0.01260 2.15265 A77 2.17522 -0.00192 -0.01295 0.00000 -0.01295 2.16227 A78 1.96791 0.00158 0.00036 0.00000 0.00036 1.96827 A79 2.03605 -0.00650 -0.01740 0.00000 -0.01740 2.01865 A80 2.22707 0.01246 0.02947 0.00000 0.02947 2.25654 A81 2.02007 -0.00596 -0.01207 0.00000 -0.01207 2.00800 A82 2.09845 -0.00436 -0.00838 0.00000 -0.00838 2.09007 A83 2.15351 0.00493 -0.00212 0.00000 -0.00212 2.15139 A84 2.03123 -0.00056 0.01050 0.00000 0.01050 2.04173 A85 1.82140 -0.00574 -0.01624 0.00000 -0.01624 1.80516 A86 1.79629 -0.00076 0.00345 0.00000 0.00345 1.79974 A87 1.87459 0.00221 0.00534 0.00000 0.00534 1.87993 A88 2.20847 -0.00140 -0.00638 0.00000 -0.00638 2.20209 A89 2.20010 -0.00080 0.00106 0.00000 0.00106 2.20116 A90 1.86358 -0.00361 -0.01224 0.00000 -0.01224 1.85134 A91 2.21186 0.00018 -0.00648 0.00000 -0.00648 2.20539 A92 2.20728 0.00342 0.01784 0.00000 0.01784 2.22512 A93 1.84677 0.00001 -0.00120 0.00000 -0.00119 1.84558 A94 2.22729 0.00006 0.00320 0.00000 0.00320 2.23049 A95 2.20869 -0.00006 -0.00160 0.00000 -0.00160 2.20709 A96 1.92710 0.00088 0.00298 0.00000 0.00298 1.93008 A97 2.14192 -0.00104 -0.00223 0.00000 -0.00223 2.13969 A98 2.21410 0.00016 -0.00069 0.00000 -0.00069 2.21341 A99 3.09542 0.00335 0.03675 0.00000 0.03675 3.13217 A100 3.04447 0.00881 0.08057 0.00000 0.08057 3.12504 A101 3.13258 0.00077 0.01051 0.00000 0.01051 3.14308 A102 3.13155 0.00094 0.00974 0.00000 0.00974 3.14130 D1 0.00251 -0.00014 -0.00247 0.00000 -0.00247 0.00004 D2 -3.10786 -0.00032 -0.00235 0.00000 -0.00235 -3.11021 D3 3.13919 0.00005 -0.00038 0.00000 -0.00038 3.13881 D4 0.02882 -0.00013 -0.00026 0.00000 -0.00026 0.02856 D5 -0.00303 -0.00001 -0.00421 0.00000 -0.00421 -0.00724 D6 -3.13528 0.00012 0.00319 0.00000 0.00319 -3.13208 D7 -3.14027 -0.00009 -0.00583 0.00000 -0.00583 3.13709 D8 0.01067 0.00004 0.00157 0.00000 0.00157 0.01224 D9 -3.01245 -0.00016 -0.01204 0.00000 -0.01204 -3.02449 D10 0.12805 -0.00032 -0.01224 0.00000 -0.01224 0.11581 D11 0.12422 0.00002 -0.00999 0.00000 -0.00999 0.11423 D12 -3.01846 -0.00014 -0.01020 0.00000 -0.01020 -3.02866 D13 0.00099 0.00018 0.00551 0.00000 0.00551 0.00650 D14 -3.12528 -0.00004 -0.00228 0.00000 -0.00228 -3.12756 D15 3.11320 0.00021 0.00448 0.00000 0.00448 3.11768 D16 -0.01307 -0.00001 -0.00331 0.00000 -0.00331 -0.01638 D17 0.00007 0.00012 0.00791 0.00000 0.00791 0.00797 D18 -3.13223 0.00005 0.00401 0.00000 0.00401 -3.12822 D19 3.13210 0.00001 0.00050 0.00000 0.00050 3.13259 D20 -0.00020 -0.00006 -0.00340 0.00000 -0.00340 -0.00360 D21 -0.00397 -0.00006 -0.00183 0.00000 -0.00183 -0.00580 D22 -3.13620 -0.00026 -0.00986 0.00000 -0.00986 3.13713 D23 3.12230 0.00015 0.00596 0.00000 0.00596 3.12826 D24 -0.00993 -0.00005 -0.00206 0.00000 -0.00206 -0.01199 D25 0.00346 -0.00010 -0.00481 0.00000 -0.00481 -0.00135 D26 3.13559 0.00012 0.00331 0.00000 0.00331 3.13891 D27 3.13577 -0.00003 -0.00091 0.00000 -0.00091 3.13485 D28 -0.01529 0.00019 0.00721 0.00000 0.00721 -0.00808 D29 -0.62650 -0.00001 0.01157 0.00000 0.01157 -0.61493 D30 2.50980 0.00019 0.00618 0.00000 0.00619 2.51598 D31 2.52484 -0.00024 0.00319 0.00000 0.00319 2.52804 D32 -0.62205 -0.00004 -0.00219 0.00000 -0.00219 -0.62424 D33 2.34567 0.00040 0.00183 0.00000 0.00183 2.34750 D34 -0.80257 0.00031 0.00022 0.00000 0.00022 -0.80234 D35 -0.79063 0.00018 0.00709 0.00000 0.00709 -0.78354 D36 2.34432 0.00009 0.00548 0.00000 0.00548 2.34980 D37 2.36934 0.00016 0.00750 0.00000 0.00750 2.37684 D38 -0.78004 0.00005 0.00626 0.00000 0.00626 -0.77377 D39 -0.77756 0.00038 0.00225 0.00000 0.00225 -0.77532 D40 2.35624 0.00027 0.00102 0.00000 0.00102 2.35726 D41 3.13200 -0.00001 -0.00094 0.00000 -0.00094 3.13106 D42 -0.00738 0.00000 0.00016 0.00000 0.00016 -0.00722 D43 -0.00306 0.00008 0.00067 0.00000 0.00067 -0.00239 D44 3.14074 0.00010 0.00177 0.00000 0.00177 -3.14067 D45 3.13879 -0.00002 0.00035 0.00000 0.00035 3.13914 D46 -0.00610 0.00007 0.00209 0.00000 0.00209 -0.00400 D47 -0.00933 -0.00013 -0.00128 0.00000 -0.00128 -0.01061 D48 3.12897 -0.00004 0.00047 0.00000 0.00047 3.12944 D49 0.01145 0.00000 0.00029 0.00000 0.00029 0.01175 D50 3.14092 -0.00001 0.00008 0.00000 0.00008 3.14100 D51 -3.13237 -0.00002 -0.00081 0.00000 -0.00081 -3.13318 D52 -0.00290 -0.00003 -0.00103 0.00000 -0.00103 -0.00393 D53 0.01358 0.00007 0.00084 0.00000 0.00084 0.01442 D54 3.13893 0.00006 0.00015 0.00000 0.00015 3.13908 D55 -3.12469 -0.00003 -0.00092 0.00000 -0.00092 -3.12561 D56 0.00065 -0.00003 -0.00161 0.00000 -0.00161 -0.00096 D57 -0.00730 -0.00005 -0.00070 0.00000 -0.00070 -0.00801 D58 3.13607 0.00000 0.00025 0.00000 0.00025 3.13632 D59 -3.13667 -0.00004 -0.00050 0.00000 -0.00050 -3.13717 D60 0.00670 0.00000 0.00045 0.00000 0.00045 0.00716 D61 -0.00521 0.00002 0.00014 0.00000 0.00014 -0.00507 D62 3.13460 -0.00002 -0.00082 0.00000 -0.00082 3.13379 D63 -3.13040 0.00002 0.00080 0.00000 0.00080 -3.12961 D64 0.00941 -0.00002 -0.00016 0.00000 -0.00016 0.00925 D65 3.12889 0.00004 0.00065 0.00000 0.00065 3.12954 D66 -0.01037 0.00005 0.00126 0.00000 0.00126 -0.00911 D67 -0.00498 0.00013 0.00182 0.00000 0.00182 -0.00316 D68 3.13895 0.00015 0.00243 0.00000 0.00243 3.14138 D69 -3.14145 -0.00005 -0.00133 0.00000 -0.00133 3.14040 D70 -0.00189 0.00003 0.00172 0.00000 0.00172 -0.00017 D71 -0.00743 -0.00019 -0.00268 0.00000 -0.00268 -0.01011 D72 3.13214 -0.00012 0.00038 0.00000 0.00038 3.13251 D73 0.01221 -0.00001 0.00012 0.00000 0.00012 0.01233 D74 3.14105 -0.00001 -0.00064 0.00000 -0.00064 3.14042 D75 -3.13173 -0.00002 -0.00050 0.00000 -0.00050 -3.13223 D76 -0.00289 -0.00003 -0.00125 0.00000 -0.00125 -0.00415 D77 0.01289 0.00010 0.00150 0.00000 0.00150 0.01439 D78 3.13954 0.00007 0.00158 0.00000 0.00158 3.14112 D79 -3.12665 0.00002 -0.00158 0.00000 -0.00158 -3.12823 D80 -0.00001 -0.00001 -0.00150 0.00000 -0.00150 -0.00150 D81 -0.00686 -0.00006 -0.00126 0.00000 -0.00126 -0.00812 D82 3.13500 0.00001 -0.00033 0.00000 -0.00033 3.13467 D83 -3.13559 -0.00006 -0.00052 0.00000 -0.00052 -3.13611 D84 0.00628 0.00001 0.00040 0.00000 0.00040 0.00668 D85 -0.00570 0.00003 0.00047 0.00000 0.00047 -0.00523 D86 3.13562 -0.00004 -0.00046 0.00000 -0.00046 3.13516 D87 -3.13221 0.00006 0.00035 0.00000 0.00035 -3.13186 D88 0.00911 -0.00002 -0.00058 0.00000 -0.00058 0.00853 D89 3.14032 0.00007 0.00243 0.00000 0.00243 -3.14044 D90 -0.00034 0.00022 0.00268 0.00000 0.00268 0.00233 D91 -3.13409 -0.00039 -0.01004 0.00000 -0.01004 3.13905 D92 0.03854 -0.00002 0.01132 0.00000 0.01132 0.04986 D93 0.00650 -0.00053 -0.01020 0.00000 -0.01020 -0.00370 D94 -3.10405 -0.00016 0.01116 0.00000 0.01116 -3.09289 D95 -3.12846 -0.00046 -0.01190 0.00000 -0.01190 -3.14036 D96 0.01013 -0.00047 -0.01225 0.00000 -0.01225 -0.00212 D97 0.01047 -0.00056 -0.01105 0.00000 -0.01105 -0.00057 D98 -3.13412 -0.00057 -0.01139 0.00000 -0.01139 3.13767 D99 -0.00618 0.00017 0.00609 0.00000 0.00609 -0.00009 D100 3.13956 0.00032 0.00474 0.00000 0.00474 -3.13889 D101 0.00338 -0.00006 -0.00312 0.00000 -0.00312 0.00026 D102 3.11469 0.00031 0.03471 0.00000 0.03471 -3.13379 D103 3.14103 -0.00020 -0.00183 0.00000 -0.00183 3.13919 D104 -0.03085 0.00017 0.03600 0.00000 0.03600 0.00515 D105 -0.01962 0.00088 0.02024 0.00000 0.02024 0.00063 D106 3.12668 0.00090 0.02080 0.00000 0.02080 -3.13571 D107 -0.00957 0.00061 0.01289 0.00000 0.01289 0.00332 D108 3.10108 0.00017 -0.00936 0.00000 -0.00936 3.09172 D109 3.12757 0.00060 0.01235 0.00000 0.01235 3.13992 D110 -0.04496 0.00015 -0.00990 0.00000 -0.00990 -0.05486 D111 -3.13398 -0.00012 -0.01436 0.00000 -0.01436 3.13485 D112 0.00165 0.00020 -0.00832 0.00000 -0.00832 -0.00667 D113 0.01441 -0.00034 -0.02100 0.00000 -0.02100 -0.00659 D114 -3.13315 -0.00003 -0.01496 0.00000 -0.01496 3.13508 D115 3.13777 0.00019 0.00437 0.00000 0.00437 -3.14105 D116 0.00279 -0.00004 -0.00336 0.00000 -0.00336 -0.00057 D117 -0.01001 0.00040 0.01042 0.00000 0.01042 0.00041 D118 3.13819 0.00017 0.00270 0.00000 0.00270 3.14089 D119 -3.13540 -0.00026 -0.00667 0.00000 -0.00667 3.14111 D120 -0.00451 -0.00003 0.00365 0.00000 0.00365 -0.00085 D121 0.01142 -0.00043 -0.01178 0.00000 -0.01178 -0.00036 D122 -3.14088 -0.00020 -0.00145 0.00000 -0.00145 3.14086 D123 0.00318 -0.00004 -0.00216 0.00000 -0.00216 0.00102 D124 -3.13739 -0.00010 -0.00351 0.00000 -0.00351 -3.14090 D125 -3.14089 0.00005 -0.00029 0.00000 -0.00029 -3.14118 D126 0.00172 -0.00002 -0.00164 0.00000 -0.00164 0.00009 D127 0.00508 -0.00025 -0.00538 0.00000 -0.00538 -0.00030 D128 3.14010 -0.00002 0.00230 0.00000 0.00230 -3.14078 D129 -3.13902 -0.00016 -0.00349 0.00000 -0.00349 3.14067 D130 -0.00400 0.00007 0.00419 0.00000 0.00419 0.00019 D131 3.14028 -0.00004 0.00171 0.00000 0.00171 -3.14119 D132 -0.00235 0.00000 0.00269 0.00000 0.00269 0.00034 D133 -0.00245 0.00004 0.00322 0.00000 0.00322 0.00077 D134 3.13810 0.00008 0.00419 0.00000 0.00419 -3.14089 D135 -0.00819 0.00027 0.00836 0.00000 0.00836 0.00017 D136 -3.13853 0.00004 -0.00250 0.00000 -0.00250 -3.14103 D137 3.13428 0.00021 0.00721 0.00000 0.00721 3.14149 D138 0.00394 -0.00003 -0.00365 0.00000 -0.00365 0.00029 D139 -3.12518 -0.00065 -0.01679 0.00000 -0.01679 3.14122 D140 0.02173 -0.00092 -0.02218 0.00000 -0.02218 -0.00044 D141 3.13078 0.00031 0.01086 0.00000 0.01086 -3.14154 D142 0.01905 -0.00006 -0.02641 0.00000 -0.02641 -0.00736 D143 -0.01626 0.00059 0.01638 0.00000 0.01638 0.00012 D144 -3.12799 0.00022 -0.02089 0.00000 -0.02090 3.13430 D145 -3.14025 -0.00004 -0.00137 0.00000 -0.00137 3.14157 D146 -0.00048 0.00006 0.00056 0.00000 0.00056 0.00008 D147 0.00031 0.00000 -0.00041 0.00000 -0.00041 -0.00009 D148 3.14008 0.00010 0.00153 0.00000 0.00153 -3.14158 Item Value Threshold Converged? Maximum Force 0.021132 0.000450 NO RMS Force 0.003758 0.000300 NO Maximum Displacement 0.643201 0.001800 NO RMS Displacement 0.180124 0.001200 NO Predicted change in Energy=-7.713877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471419 -0.179876 -0.065514 2 6 0 2.105735 0.935747 0.504200 3 6 0 2.286270 -1.193655 -0.598696 4 6 0 3.488147 1.038580 0.541934 5 1 0 1.526894 1.734273 0.956372 6 6 0 3.666466 -1.092563 -0.571433 7 1 0 1.814175 -2.057016 -1.049959 8 6 0 4.297489 0.026470 0.000789 9 1 0 3.948568 1.904875 0.999542 10 1 0 4.269319 -1.882971 -1.000703 11 7 0 5.703764 0.129910 0.032459 12 6 0 6.335340 1.398780 -0.115881 13 6 0 7.380411 1.774024 0.737750 14 6 0 5.926337 2.282916 -1.122860 15 6 0 8.003715 3.009011 0.582331 16 1 0 7.701892 1.094491 1.517810 17 6 0 6.544365 3.522175 -1.261755 18 1 0 5.126126 1.994506 -1.794003 19 6 0 7.587664 3.891896 -0.413420 20 1 0 8.810972 3.285687 1.251271 21 1 0 6.218444 4.194763 -2.047385 22 1 0 8.071794 4.854562 -0.528600 23 6 0 6.509284 -1.029762 0.225940 24 6 0 7.655444 -1.232173 -0.553389 25 6 0 6.172980 -1.975690 1.203071 26 6 0 8.449245 -2.357968 -0.353692 27 1 0 7.920873 -0.504531 -1.310793 28 6 0 6.963425 -3.106559 1.385538 29 1 0 5.292632 -1.821405 1.815274 30 6 0 8.106803 -3.303728 0.611983 31 1 0 9.332805 -2.501380 -0.965596 32 1 0 6.690487 -3.829528 2.146161 33 1 0 8.723383 -4.182382 0.760654 34 6 0 0.023532 -0.320794 -0.118368 35 6 0 -1.920318 -1.090222 -0.410643 36 6 0 -2.121761 0.188436 0.072648 37 6 0 -5.486096 -0.713552 -0.264704 38 6 0 -7.650267 -1.325984 -0.497589 39 6 0 -7.617308 -0.013430 0.007760 40 1 0 -8.542476 -1.889596 -0.714147 41 6 0 -4.057922 -0.591227 -0.220061 42 6 0 -8.618665 0.919821 0.368705 43 1 0 -8.259263 1.876895 0.736228 44 6 0 -9.986828 0.790821 0.321602 45 6 0 -10.814181 1.873508 0.739760 46 6 0 -10.644455 -0.386915 -0.130241 47 7 0 -11.476843 2.758350 1.081567 48 7 0 -11.162286 -1.352954 -0.500965 49 7 0 -0.616414 -1.420379 -0.534472 50 7 0 -3.425782 0.515310 0.196869 51 6 0 -6.333674 -1.758645 -0.665695 52 1 0 -6.023682 -2.722718 -1.038013 53 7 0 -0.856099 0.690493 0.266451 54 1 0 -0.604400 1.614868 0.574472 55 7 0 -3.181375 -1.600076 -0.601822 56 1 0 -3.432669 -2.515038 -0.940557 57 7 0 -6.274253 0.319529 0.134291 58 1 0 -5.896430 1.193718 0.470909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974777 0.0235836 0.0222270 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0191825552 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.63D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000007 0.000029 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004899 -0.000660 -0.002815 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126078 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053868 0.000044407 0.000041754 2 6 -0.000043785 -0.000062754 0.000002398 3 6 0.000065694 -0.000011687 -0.000067373 4 6 -0.000014368 0.000040382 -0.000040026 5 1 -0.000006169 0.000016979 0.000008312 6 6 -0.000009523 -0.000035960 0.000052347 7 1 -0.000039963 0.000006214 0.000022339 8 6 0.000017678 0.000016090 -0.000038440 9 1 0.000010495 -0.000016415 0.000023243 10 1 0.000001509 0.000006794 -0.000012514 11 7 0.000028992 -0.000018100 0.000033519 12 6 -0.000006537 -0.000006478 0.000019105 13 6 0.000010161 -0.000002291 0.000015660 14 6 -0.000011442 0.000009663 -0.000012368 15 6 0.000006125 0.000006682 0.000015764 16 1 -0.000019157 -0.000008355 0.000007450 17 6 0.000004302 0.000004987 -0.000014213 18 1 0.000004239 -0.000017590 0.000000673 19 6 0.000009726 0.000016870 -0.000001466 20 1 0.000006039 -0.000007645 -0.000002310 21 1 -0.000010826 0.000002426 0.000008627 22 1 -0.000000819 -0.000000185 0.000004110 23 6 -0.000013089 0.000036393 -0.000049824 24 6 0.000015763 -0.000002217 -0.000004918 25 6 -0.000010999 -0.000024121 0.000013464 26 6 -0.000003506 -0.000001247 -0.000008190 27 1 -0.000018192 0.000002652 -0.000011853 28 6 0.000006425 -0.000005400 0.000014963 29 1 0.000003997 0.000013513 0.000001330 30 6 0.000016211 -0.000021145 0.000000619 31 1 0.000004865 0.000010302 0.000003219 32 1 -0.000009205 -0.000004435 -0.000006181 33 1 -0.000000770 0.000000970 -0.000001232 34 6 -0.000006558 0.000017518 0.000040142 35 6 0.000027975 -0.000055003 -0.000017212 36 6 -0.000001935 0.000021177 -0.000001953 37 6 0.000039554 -0.000022845 -0.000004645 38 6 0.000000602 -0.000037153 -0.000004424 39 6 -0.000015479 0.000014907 0.000011441 40 1 0.000010476 0.000003155 -0.000000496 41 6 0.000020479 0.000006242 -0.000046875 42 6 0.000028832 0.000001830 0.000001623 43 1 -0.000000415 -0.000000881 0.000003991 44 6 -0.000035935 0.000015581 0.000004011 45 6 -0.000032586 0.000063633 0.000024224 46 6 -0.000067833 -0.000049700 -0.000018092 47 7 0.000047266 -0.000068351 -0.000025409 48 7 0.000048217 0.000047296 0.000016362 49 7 -0.000018416 -0.000011284 -0.000015255 50 7 -0.000015323 -0.000029522 0.000076963 51 6 -0.000006539 0.000014972 -0.000002029 52 1 -0.000006962 -0.000003278 -0.000005133 53 7 0.000037849 -0.000057046 -0.000091715 54 1 -0.000001763 0.000080455 0.000024021 55 7 0.000005878 0.000055307 0.000065055 56 1 0.000006091 -0.000023584 -0.000028395 57 7 -0.000029749 0.000007943 -0.000032997 58 1 0.000026272 0.000019332 0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091715 RMS 0.000027219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086883 RMS 0.000015665 Search for a local minimum. Step number 28 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 28 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13699 -0.00183 0.00002 0.00008 0.00237 Eigenvalues --- 0.01348 0.01424 0.01527 0.01609 0.01773 Eigenvalues --- 0.01817 0.01843 0.01864 0.01878 0.01894 Eigenvalues --- 0.01897 0.01913 0.01925 0.01955 0.02025 Eigenvalues --- 0.02035 0.02049 0.02067 0.02091 0.02094 Eigenvalues --- 0.02099 0.02109 0.02114 0.02119 0.02136 Eigenvalues --- 0.02142 0.02146 0.02147 0.02152 0.02158 Eigenvalues --- 0.02170 0.02171 0.02172 0.02175 0.02177 Eigenvalues --- 0.02181 0.02181 0.02189 0.02191 0.02191 Eigenvalues --- 0.02198 0.02202 0.02214 0.02370 0.02424 Eigenvalues --- 0.02425 0.02725 0.03194 0.04302 0.04909 Eigenvalues --- 0.04916 0.05813 0.07289 0.13401 0.14188 Eigenvalues --- 0.15495 0.15902 0.15950 0.15990 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16012 Eigenvalues --- 0.16056 0.16451 0.17127 0.19303 0.19898 Eigenvalues --- 0.21608 0.21842 0.21995 0.22016 0.22100 Eigenvalues --- 0.22129 0.22837 0.23022 0.23172 0.23413 Eigenvalues --- 0.23522 0.23724 0.24116 0.24211 0.24434 Eigenvalues --- 0.24656 0.24904 0.24988 0.25001 0.25004 Eigenvalues --- 0.25035 0.25391 0.25574 0.27306 0.28177 Eigenvalues --- 0.33614 0.35312 0.35470 0.35479 0.35483 Eigenvalues --- 0.35484 0.35543 0.35556 0.35595 0.35601 Eigenvalues --- 0.35605 0.35610 0.35656 0.35702 0.35720 Eigenvalues --- 0.35905 0.36152 0.36530 0.37541 0.39116 Eigenvalues --- 0.39313 0.40238 0.40677 0.41290 0.41444 Eigenvalues --- 0.41669 0.41770 0.41964 0.42006 0.42097 Eigenvalues --- 0.42232 0.42256 0.42293 0.43013 0.43341 Eigenvalues --- 0.44043 0.44557 0.44938 0.45166 0.45647 Eigenvalues --- 0.45816 0.45895 0.46038 0.46132 0.46202 Eigenvalues --- 0.46542 0.46709 0.46743 0.46775 0.46904 Eigenvalues --- 0.47098 0.47124 0.47731 0.48620 0.49137 Eigenvalues --- 0.49795 0.52561 0.53456 0.53979 0.55614 Eigenvalues --- 0.70007 1.21611 1.30005 RFO step: Lambda=-1.36987066D-01 EMin=-1.36987005D-01 I= 1 Eig= -1.37D-01 Dot1= -1.97D-05 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F I= 2 Eig= -1.83D-03 Dot1= -7.73D-06 I= 2 Stepn= -1.05D-01 RXN= 2.35D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 2.74D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= 2.35D-06. Quartic linear search produced a step of -0.01321. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07733387 RMS(Int)= 0.00072537 Iteration 2 RMS(Cart)= 0.00275547 RMS(Int)= 0.00006491 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00006491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65340 -0.00005 0.00000 0.00505 0.00504 2.65844 R2 2.65640 0.00003 0.00000 0.02832 0.02832 2.68472 R3 2.75085 -0.00006 0.00000 0.01549 0.01548 2.76634 R4 2.62057 0.00002 0.00000 0.00183 0.00183 2.62239 R5 2.05030 0.00002 0.00000 0.00844 0.00844 2.05873 R6 2.61569 0.00000 0.00000 0.00919 0.00920 2.62488 R7 2.04571 0.00000 0.00000 0.00338 0.00338 2.04909 R8 2.65386 0.00003 0.00000 0.01750 0.01751 2.67137 R9 2.04568 0.00000 0.00000 0.00378 0.00379 2.04946 R10 2.65765 0.00001 0.00000 0.00989 0.00990 2.66755 R11 2.04619 0.00000 0.00000 0.00323 0.00323 2.04942 R12 2.66533 0.00001 0.00000 0.00421 0.00421 2.66954 R13 2.69306 -0.00001 0.00000 0.00308 0.00308 2.69614 R14 2.69320 -0.00002 0.00000 0.00372 0.00372 2.69691 R15 2.64674 0.00000 0.00000 0.01600 0.01600 2.66274 R16 2.64763 0.00001 0.00000 0.01493 0.01493 2.66256 R17 2.63063 0.00001 0.00000 0.01420 0.01420 2.64483 R18 2.04720 0.00000 0.00000 0.00402 0.00402 2.05122 R19 2.63006 0.00001 0.00000 0.01454 0.01454 2.64460 R20 2.04750 0.00000 0.00000 0.00344 0.00344 2.05094 R21 2.63487 0.00002 0.00000 0.01604 0.01604 2.65090 R22 2.04902 0.00000 0.00000 0.00404 0.00404 2.05306 R23 2.63536 0.00002 0.00000 0.01647 0.01647 2.65184 R24 2.04912 0.00000 0.00000 0.00401 0.00401 2.05313 R25 2.04787 0.00000 0.00000 0.00257 0.00257 2.05044 R26 2.64697 0.00000 0.00000 0.01575 0.01575 2.66272 R27 2.64742 0.00002 0.00000 0.01437 0.01437 2.66178 R28 2.63033 0.00001 0.00000 0.01590 0.01590 2.64623 R29 2.04717 0.00001 0.00000 0.00344 0.00344 2.05061 R30 2.63002 0.00002 0.00000 0.01458 0.01458 2.64461 R31 2.04720 0.00000 0.00000 0.00340 0.00340 2.05061 R32 2.63497 0.00002 0.00000 0.01569 0.01569 2.65066 R33 2.04900 0.00000 0.00000 0.00405 0.00405 2.05305 R34 2.63519 0.00002 0.00000 0.01676 0.01676 2.65195 R35 2.04905 0.00000 0.00000 0.00401 0.00401 2.05306 R36 2.04781 0.00000 0.00000 0.00272 0.00272 2.05053 R37 2.52952 0.00001 0.00000 -0.00319 -0.00316 2.52637 R38 2.63516 -0.00003 0.00000 -0.01038 -0.01034 2.62482 R39 2.61105 0.00002 0.00000 0.00696 0.00689 2.61794 R40 2.55253 -0.00004 0.00000 0.00915 0.00912 2.56165 R41 2.59572 -0.00002 0.00000 -0.00928 -0.00920 2.58652 R42 2.55130 -0.00001 0.00000 -0.00059 -0.00069 2.55061 R43 2.59899 -0.00001 0.00000 -0.00950 -0.00950 2.58949 R44 2.71005 -0.00001 0.00000 0.02148 0.02148 2.73153 R45 2.65330 0.00001 0.00000 0.02783 0.02784 2.68114 R46 2.56867 0.00002 0.00000 -0.00361 -0.00363 2.56504 R47 2.65858 0.00003 0.00000 0.01908 0.01909 2.67768 R48 2.03582 -0.00001 0.00000 0.00630 0.00630 2.04212 R49 2.63810 0.00000 0.00000 0.00188 0.00189 2.63999 R50 2.67512 0.00002 0.00000 -0.00157 -0.00157 2.67355 R51 2.62575 0.00001 0.00000 0.00443 0.00442 2.63017 R52 2.53382 -0.00001 0.00000 -0.01772 -0.01776 2.51606 R53 2.62655 -0.00001 0.00000 0.01411 0.01419 2.64074 R54 2.05297 0.00000 0.00000 0.00590 0.00590 2.05887 R55 2.59844 0.00004 0.00000 0.00280 0.00281 2.60125 R56 2.69349 -0.00001 0.00000 0.00212 0.00212 2.69562 R57 2.68826 0.00001 0.00000 0.00988 0.00988 2.69814 R58 2.18662 -0.00009 0.00000 -0.01399 -0.01400 2.17262 R59 2.18655 -0.00007 0.00000 -0.00945 -0.00945 2.17709 R60 2.03894 0.00000 0.00000 0.00341 0.00341 2.04235 R61 1.90169 0.00008 0.00001 0.01847 0.01847 1.92016 R62 1.90389 0.00003 0.00000 0.01252 0.01252 1.91641 R63 1.90878 0.00003 0.00000 0.01860 0.01860 1.92738 A1 2.05448 0.00001 0.00000 0.00148 0.00146 2.05594 A2 2.14240 0.00001 -0.00001 -0.01915 -0.01915 2.12325 A3 2.08631 -0.00002 0.00001 0.01766 0.01768 2.10398 A4 2.11800 -0.00001 0.00000 -0.00240 -0.00242 2.11558 A5 2.10930 0.00001 0.00000 -0.00670 -0.00671 2.10259 A6 2.05548 0.00000 0.00000 0.00926 0.00927 2.06474 A7 2.11515 0.00001 0.00000 -0.00074 -0.00082 2.11433 A8 2.07200 -0.00005 0.00000 -0.00842 -0.00848 2.06352 A9 2.09590 0.00004 0.00000 0.00948 0.00942 2.10532 A10 2.10665 0.00001 0.00000 0.00419 0.00413 2.11078 A11 2.08844 0.00001 0.00000 0.00284 0.00276 2.09120 A12 2.08806 -0.00002 0.00000 -0.00718 -0.00725 2.08081 A13 2.11009 -0.00001 0.00000 -0.00423 -0.00424 2.10585 A14 2.08753 0.00001 0.00000 0.00503 0.00501 2.09254 A15 2.08555 0.00001 0.00000 -0.00085 -0.00087 2.08468 A16 2.06195 -0.00001 0.00000 0.00185 0.00182 2.06377 A17 2.10959 -0.00001 0.00000 -0.00713 -0.00719 2.10240 A18 2.11164 0.00002 0.00000 0.00526 0.00520 2.11684 A19 2.09999 -0.00002 0.00000 0.00110 0.00110 2.10109 A20 2.10240 0.00003 0.00000 -0.00347 -0.00347 2.09892 A21 2.08075 -0.00001 0.00000 0.00241 0.00241 2.08316 A22 2.10109 -0.00001 0.00000 -0.00194 -0.00194 2.09915 A23 2.10285 -0.00001 0.00000 0.00663 0.00663 2.10948 A24 2.07922 0.00001 0.00000 -0.00472 -0.00472 2.07450 A25 2.09871 0.00000 0.00000 0.00390 0.00389 2.10261 A26 2.08544 -0.00001 0.00000 -0.00658 -0.00659 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-3.12752 D92 0.04986 0.00000 0.00000 -0.00049 -0.00049 0.04938 D93 -0.00370 0.00002 0.00000 0.01599 0.01604 0.01234 D94 -3.09289 0.00001 0.00000 -0.00105 -0.00105 -3.09394 D95 -3.14036 0.00001 0.00000 0.02021 0.02011 -3.12025 D96 -0.00212 0.00001 0.00000 0.01956 0.01942 0.01730 D97 -0.00057 0.00001 0.00000 0.01975 0.01962 0.01905 D98 3.13767 0.00001 0.00000 0.01911 0.01893 -3.12658 D99 -0.00009 0.00000 0.00000 -0.00980 -0.00985 -0.00994 D100 -3.13889 0.00000 0.00000 -0.00905 -0.00903 3.13527 D101 0.00026 0.00001 0.00000 0.00685 0.00688 0.00714 D102 -3.13379 -0.00002 0.00000 -0.04446 -0.04430 3.10509 D103 3.13919 0.00001 0.00000 0.00614 0.00610 -3.13789 D104 0.00515 -0.00001 0.00000 -0.04517 -0.04508 -0.03993 D105 0.00063 -0.00002 0.00000 -0.03782 -0.03810 -0.03748 D106 -3.13571 -0.00003 0.00000 -0.03671 -0.03690 3.11058 D107 0.00332 -0.00002 0.00000 -0.02026 -0.02032 -0.01700 D108 3.09172 0.00000 0.00000 -0.00309 -0.00305 3.08868 D109 3.13992 -0.00001 0.00000 -0.02130 -0.02144 3.11848 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0.00000 0.00000 -0.00123 -0.00121 3.14119 D129 3.14067 0.00000 0.00000 0.00509 0.00505 -3.13746 D130 0.00019 0.00000 0.00000 -0.00271 -0.00270 -0.00251 D131 -3.14119 0.00000 0.00000 -0.00146 -0.00147 3.14053 D132 0.00034 0.00000 0.00000 -0.00271 -0.00271 -0.00237 D133 0.00077 0.00000 0.00000 -0.00505 -0.00504 -0.00428 D134 -3.14089 0.00000 0.00000 -0.00630 -0.00628 3.13601 D135 0.00017 0.00000 0.00000 -0.01457 -0.01460 -0.01443 D136 -3.14103 0.00000 0.00000 -0.00010 -0.00006 -3.14109 D137 3.14149 0.00000 0.00000 -0.01187 -0.01190 3.12960 D138 0.00029 0.00000 0.00000 0.00260 0.00264 0.00294 D139 3.14122 0.00002 0.00000 0.03158 0.03159 -3.11038 D140 -0.00044 0.00003 0.00000 0.04214 0.04197 0.04152 D141 -3.14154 -0.00002 0.00000 -0.02120 -0.02122 3.12042 D142 -0.00736 0.00000 0.00000 0.02918 0.02924 0.02188 D143 0.00012 -0.00002 0.00000 -0.03184 -0.03177 -0.03165 D144 3.13430 0.00000 0.00000 0.01854 0.01870 -3.13019 D145 3.14157 0.00000 0.00000 0.00177 0.00178 -3.13984 D146 0.00008 0.00000 0.00000 -0.00147 -0.00147 -0.00139 D147 -0.00009 0.00000 0.00000 0.00053 0.00053 0.00044 D148 -3.14158 0.00000 0.00000 -0.00271 -0.00272 3.13889 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.316272 0.001800 NO RMS Displacement 0.078597 0.001200 NO Predicted change in Energy=-3.056436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473336 -0.281243 -0.113681 2 6 0 2.072568 0.858581 0.452678 3 6 0 2.327971 -1.286849 -0.639726 4 6 0 3.452229 1.003877 0.486845 5 1 0 1.459580 1.641355 0.898075 6 6 0 3.709600 -1.150736 -0.595334 7 1 0 1.873602 -2.170000 -1.074897 8 6 0 4.301633 0.003140 -0.037927 9 1 0 3.890687 1.882830 0.946625 10 1 0 4.342922 -1.929725 -1.005492 11 7 0 5.705187 0.152131 0.020734 12 6 0 6.300581 1.440976 -0.120550 13 6 0 7.321259 1.852256 0.759517 14 6 0 5.892147 2.317461 -1.145317 15 6 0 7.915512 3.111506 0.618156 16 1 0 7.638317 1.180651 1.551126 17 6 0 6.486390 3.577560 -1.277658 18 1 0 5.117315 2.001507 -1.836476 19 6 0 7.502179 3.984496 -0.399136 20 1 0 8.701111 3.409847 1.306747 21 1 0 6.157953 4.238127 -2.075279 22 1 0 7.963682 4.960605 -0.506639 23 6 0 6.541069 -0.985635 0.229382 24 6 0 7.701518 -1.177952 -0.546372 25 6 0 6.224318 -1.929520 1.225765 26 6 0 8.525126 -2.289107 -0.327493 27 1 0 7.947665 -0.455909 -1.318114 28 6 0 7.048550 -3.040914 1.435403 29 1 0 5.337115 -1.780370 1.832510 30 6 0 8.205085 -3.229158 0.663142 31 1 0 9.415966 -2.419393 -0.935567 32 1 0 6.787182 -3.757196 2.209329 33 1 0 8.842898 -4.090762 0.831258 34 6 0 0.019032 -0.441991 -0.159619 35 6 0 -1.939824 -1.205011 -0.405303 36 6 0 -2.128277 0.086860 0.058123 37 6 0 -5.522290 -0.755752 -0.251650 38 6 0 -7.713643 -1.310128 -0.480181 39 6 0 -7.630664 0.012165 0.022257 40 1 0 -8.627657 -1.847177 -0.689818 41 6 0 -4.080370 -0.666929 -0.203212 42 6 0 -8.601141 0.975269 0.385858 43 1 0 -8.207713 1.924384 0.748383 44 6 0 -9.972845 0.869757 0.339916 45 6 0 -10.790671 1.963540 0.751719 46 6 0 -10.650079 -0.303035 -0.112313 47 7 0 -11.381338 2.895487 1.074826 48 7 0 -11.074521 -1.307847 -0.483076 49 7 0 -0.634359 -1.545856 -0.536252 50 7 0 -3.427931 0.416472 0.213086 51 6 0 -6.411524 -1.785033 -0.655166 52 1 0 -6.136898 -2.762741 -1.024916 53 7 0 -0.855828 0.575302 0.199609 54 1 0 -0.589049 1.514559 0.480850 55 7 0 -3.207335 -1.695067 -0.568614 56 1 0 -3.471617 -2.607553 -0.923526 57 7 0 -6.274812 0.306412 0.132991 58 1 0 -5.859157 1.177013 0.463945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2899877 0.0236010 0.0222069 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3329.4440631436 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.01D-06 NBF= 956 NBsUse= 949 1.00D-06 EigRej= 8.35D-07 NBFU= 949 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004262 -0.000239 -0.000962 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.60755593 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002595024 -0.005511686 -0.003143345 2 6 -0.000103407 -0.001276919 -0.001885819 3 6 -0.005340443 0.006956771 0.005536872 4 6 0.003514814 -0.003858722 -0.000582587 5 1 0.002953024 -0.001826968 -0.000828576 6 6 -0.002293065 0.003820605 0.000004736 7 1 0.001123120 0.000796631 -0.000088087 8 6 -0.004500432 0.002040539 0.002500699 9 1 -0.000770610 -0.000809438 -0.000954928 10 1 -0.001071199 0.000669983 0.000490824 11 7 -0.000592493 -0.000356642 -0.001647613 12 6 0.004181386 0.005905797 -0.000280936 13 6 -0.002551384 0.002552255 -0.003318687 14 6 0.003898238 0.000317904 0.003138780 15 6 -0.003546830 -0.001598748 -0.004442191 16 1 0.000041646 0.001192921 -0.000964096 17 6 0.001353513 -0.002901592 0.004719233 18 1 0.000774889 0.000822993 0.000701925 19 6 -0.003413364 -0.006833279 0.000646866 20 1 -0.001289320 -0.000299822 -0.000885564 21 1 0.000746667 -0.000910290 0.001046490 22 1 -0.000533559 -0.001009745 0.000076611 23 6 0.004570114 -0.005590079 0.001303211 24 6 -0.002353752 -0.002972898 0.003286370 25 6 0.004798034 -0.000095718 -0.002629647 26 6 -0.004531868 0.001291154 0.003973156 27 1 0.000215818 -0.000906208 0.000872234 28 6 0.001068857 0.003117019 -0.004475537 29 1 0.001096008 -0.000831927 -0.000426429 30 6 -0.004739680 0.006010857 -0.001039027 31 1 -0.001427502 0.000071621 0.000744484 32 1 0.000630553 0.001033860 -0.000983958 33 1 -0.000653693 0.000968683 -0.000250365 34 6 0.001477256 -0.000823710 -0.001127189 35 6 0.001791181 0.004861273 0.001808360 36 6 0.001999706 -0.006921989 -0.001312663 37 6 0.002206194 -0.007564046 -0.003989086 38 6 0.003405115 0.004713400 0.001553087 39 6 0.000035202 -0.004262547 -0.002578998 40 1 0.002514253 0.001542522 0.000666396 41 6 -0.002172639 -0.010062532 -0.000120121 42 6 -0.000153906 -0.000427988 -0.000379372 43 1 -0.002224138 -0.001482008 -0.000491682 44 6 -0.007243706 -0.000613799 -0.000052796 45 6 0.014581223 -0.010767399 -0.005622383 46 6 0.013249684 0.009531211 0.004960860 47 7 -0.011195540 0.012755216 0.005498500 48 7 -0.008521037 -0.008669028 -0.003917212 49 7 -0.002202129 -0.003498122 -0.001777624 50 7 0.002877275 0.010780495 -0.001704383 51 6 0.004568512 0.006999525 0.003886774 52 1 0.000433875 0.001371312 0.000679438 53 7 0.004861044 0.018312334 0.008480547 54 1 -0.002517736 -0.007667339 -0.002053198 55 7 -0.009519337 -0.009668599 -0.005407063 56 1 0.000983639 0.004933887 0.002157318 57 7 0.000654530 0.003554155 0.002972461 58 1 -0.003737624 -0.006905138 -0.002345072 ------------------------------------------------------------------- Cartesian Forces: Max 0.018312334 RMS 0.004386851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017624576 RMS 0.002974730 Search for a local minimum. Step number 29 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99620. Iteration 1 RMS(Cart)= 0.07905500 RMS(Int)= 0.00073150 Iteration 2 RMS(Cart)= 0.00255129 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65844 -0.00222 -0.00502 0.00000 -0.00502 2.65342 R2 2.68472 -0.01293 -0.02821 0.00000 -0.02821 2.65651 R3 2.76634 -0.00611 -0.01542 0.00000 -0.01542 2.75091 R4 2.62239 -0.00214 -0.00182 0.00000 -0.00182 2.62057 R5 2.05873 -0.00331 -0.00841 0.00000 -0.00841 2.05033 R6 2.62488 -0.00511 -0.00916 0.00000 -0.00916 2.61572 R7 2.04909 -0.00109 -0.00337 0.00000 -0.00337 2.04573 R8 2.67137 -0.00789 -0.01744 0.00000 -0.01744 2.65393 R9 2.04946 -0.00138 -0.00377 0.00000 -0.00377 2.04569 R10 2.66755 -0.00478 -0.00987 0.00000 -0.00987 2.65768 R11 2.04942 -0.00129 -0.00321 0.00000 -0.00321 2.04620 R12 2.66954 -0.00238 -0.00419 0.00000 -0.00419 2.66534 R13 2.69614 -0.00267 -0.00307 0.00000 -0.00307 2.69307 R14 2.69691 -0.00240 -0.00370 0.00000 -0.00370 2.69321 R15 2.66274 -0.00752 -0.01594 0.00000 -0.01594 2.64680 R16 2.66256 -0.00723 -0.01487 0.00000 -0.01487 2.64769 R17 2.64483 -0.00754 -0.01414 0.00000 -0.01414 2.63068 R18 2.05122 -0.00143 -0.00401 0.00000 -0.00401 2.04722 R19 2.64460 -0.00761 -0.01448 0.00000 -0.01448 2.63011 R20 2.05094 -0.00124 -0.00342 0.00000 -0.00342 2.04751 R21 2.65090 -0.00764 -0.01598 0.00000 -0.01598 2.63493 R22 2.05306 -0.00158 -0.00402 0.00000 -0.00402 2.04904 R23 2.65184 -0.00795 -0.01641 0.00000 -0.01641 2.63543 R24 2.05313 -0.00154 -0.00399 0.00000 -0.00399 2.04914 R25 2.05044 -0.00114 -0.00256 0.00000 -0.00256 2.04788 R26 2.66272 -0.00794 -0.01569 0.00000 -0.01569 2.64703 R27 2.66178 -0.00665 -0.01431 0.00000 -0.01431 2.64747 R28 2.64623 -0.00813 -0.01584 0.00000 -0.01584 2.63039 R29 2.05061 -0.00117 -0.00343 0.00000 -0.00343 2.04719 R30 2.64461 -0.00778 -0.01453 0.00000 -0.01453 2.63008 R31 2.05061 -0.00125 -0.00339 0.00000 -0.00339 2.04722 R32 2.65066 -0.00761 -0.01563 0.00000 -0.01563 2.63503 R33 2.05305 -0.00160 -0.00403 0.00000 -0.00403 2.04902 R34 2.65195 -0.00796 -0.01670 0.00000 -0.01670 2.63525 R35 2.05306 -0.00154 -0.00400 0.00000 -0.00400 2.04906 R36 2.05053 -0.00119 -0.00271 0.00000 -0.00271 2.04782 R37 2.52637 0.00201 0.00315 0.00000 0.00315 2.52951 R38 2.62482 0.00257 0.01030 0.00000 0.01030 2.63512 R39 2.61794 0.00092 -0.00687 0.00000 -0.00687 2.61108 R40 2.56165 -0.00466 -0.00908 0.00000 -0.00908 2.55257 R41 2.58652 0.00320 0.00917 0.00000 0.00917 2.59568 R42 2.55061 -0.00124 0.00069 0.00000 0.00069 2.55130 R43 2.58949 0.00294 0.00946 0.00000 0.00946 2.59895 R44 2.73153 -0.00857 -0.02140 0.00000 -0.02140 2.71014 R45 2.68114 -0.01186 -0.02773 0.00000 -0.02773 2.65341 R46 2.56504 -0.00052 0.00361 0.00000 0.00361 2.56866 R47 2.67768 -0.00673 -0.01902 0.00000 -0.01902 2.65866 R48 2.04212 -0.00302 -0.00628 0.00000 -0.00628 2.03584 R49 2.63999 -0.00180 -0.00188 0.00000 -0.00188 2.63810 R50 2.67355 0.00125 0.00157 0.00000 0.00157 2.67511 R51 2.63017 -0.00281 -0.00441 0.00000 -0.00441 2.62576 R52 2.51606 0.00792 0.01769 0.00000 0.01769 2.53376 R53 2.64074 -0.00559 -0.01413 0.00000 -0.01413 2.62661 R54 2.05887 -0.00226 -0.00588 0.00000 -0.00588 2.05299 R55 2.60125 -0.00106 -0.00280 0.00000 -0.00280 2.59846 R56 2.69562 -0.00044 -0.00211 0.00000 -0.00211 2.69350 R57 2.69814 -0.00330 -0.00984 0.00000 -0.00984 2.68830 R58 2.17262 0.01762 0.01394 0.00000 0.01394 2.18656 R59 2.17709 0.01198 0.00942 0.00000 0.00942 2.18651 R60 2.04235 -0.00137 -0.00340 0.00000 -0.00340 2.03895 R61 1.92016 -0.00832 -0.01840 0.00000 -0.01840 1.90176 R62 1.91641 -0.00545 -0.01247 0.00000 -0.01247 1.90394 R63 1.92738 -0.00818 -0.01853 0.00000 -0.01853 1.90885 A1 2.05594 -0.00006 -0.00146 0.00000 -0.00146 2.05448 A2 2.12325 0.00546 0.01908 0.00000 0.01908 2.14233 A3 2.10398 -0.00540 -0.01761 0.00000 -0.01761 2.08637 A4 2.11558 0.00026 0.00241 0.00000 0.00241 2.11799 A5 2.10259 0.00123 0.00668 0.00000 0.00668 2.10928 A6 2.06474 -0.00149 -0.00923 0.00000 -0.00923 2.05551 A7 2.11433 0.00048 0.00082 0.00000 0.00082 2.11515 A8 2.06352 0.00052 0.00845 0.00000 0.00845 2.07197 A9 2.10532 -0.00100 -0.00938 0.00000 -0.00938 2.09594 A10 2.11078 -0.00156 -0.00411 0.00000 -0.00411 2.10667 A11 2.09120 0.00056 -0.00275 0.00000 -0.00275 2.08845 A12 2.08081 0.00102 0.00723 0.00000 0.00723 2.08804 A13 2.10585 0.00121 0.00422 0.00000 0.00422 2.11008 A14 2.09254 -0.00101 -0.00499 0.00000 -0.00499 2.08754 A15 2.08468 -0.00020 0.00087 0.00000 0.00087 2.08555 A16 2.06377 -0.00032 -0.00181 0.00000 -0.00181 2.06196 A17 2.10240 0.00130 0.00716 0.00000 0.00716 2.10956 A18 2.11684 -0.00097 -0.00518 0.00000 -0.00518 2.11166 A19 2.10109 0.00019 -0.00110 0.00000 -0.00110 2.09999 A20 2.09892 0.00106 0.00346 0.00000 0.00346 2.10238 A21 2.08316 -0.00125 -0.00240 0.00000 -0.00240 2.08076 A22 2.09915 0.00003 0.00194 0.00000 0.00194 2.10108 A23 2.10948 -0.00122 -0.00661 0.00000 -0.00661 2.10287 A24 2.07450 0.00119 0.00470 0.00000 0.00470 2.07920 A25 2.10261 -0.00098 -0.00388 0.00000 -0.00388 2.09873 A26 2.07886 0.00103 0.00656 0.00000 0.00656 2.08542 A27 2.10172 -0.00006 -0.00269 0.00000 -0.00269 2.09903 A28 2.10113 -0.00069 -0.00211 0.00000 -0.00211 2.09902 A29 2.08178 0.00080 0.00433 0.00000 0.00433 2.08611 A30 2.10024 -0.00011 -0.00219 0.00000 -0.00219 2.09806 A31 2.10373 -0.00005 -0.00021 0.00000 -0.00021 2.10352 A32 2.08298 0.00007 0.00088 0.00000 0.00088 2.08385 A33 2.09647 -0.00002 -0.00073 0.00000 -0.00073 2.09574 A34 2.10514 -0.00030 -0.00198 0.00000 -0.00198 2.10316 A35 2.08118 0.00034 0.00300 0.00000 0.00300 2.08418 A36 2.09684 -0.00004 -0.00111 0.00000 -0.00111 2.09573 A37 2.07924 0.00083 0.00339 0.00000 0.00339 2.08263 A38 2.10176 -0.00036 -0.00147 0.00000 -0.00147 2.10029 A39 2.10218 -0.00047 -0.00192 0.00000 -0.00192 2.10026 A40 2.10678 -0.00200 -0.00711 0.00000 -0.00711 2.09967 A41 2.10127 0.00084 0.00287 0.00000 0.00287 2.10414 A42 2.07509 0.00116 0.00425 0.00000 0.00425 2.07934 A43 2.10207 -0.00091 -0.00338 0.00000 -0.00338 2.09869 A44 2.08007 0.00092 0.00557 0.00000 0.00557 2.08564 A45 2.10103 -0.00001 -0.00219 0.00000 -0.00219 2.09884 A46 2.10098 -0.00073 -0.00225 0.00000 -0.00225 2.09873 A47 2.07977 0.00108 0.00662 0.00000 0.00662 2.08638 A48 2.10242 -0.00036 -0.00435 0.00000 -0.00435 2.09807 A49 2.10364 0.00006 -0.00010 0.00000 -0.00010 2.10354 A50 2.08282 -0.00002 0.00090 0.00000 0.00090 2.08372 A51 2.09672 -0.00004 -0.00087 0.00000 -0.00087 2.09584 A52 2.10537 -0.00048 -0.00188 0.00000 -0.00188 2.10348 A53 2.08129 0.00041 0.00249 0.00000 0.00249 2.08377 A54 2.09651 0.00007 -0.00068 0.00000 -0.00068 2.09584 A55 2.07920 0.00090 0.00326 0.00000 0.00326 2.08246 A56 2.10303 -0.00053 -0.00256 0.00000 -0.00256 2.10046 A57 2.10095 -0.00037 -0.00070 0.00000 -0.00070 2.10026 A58 2.19574 -0.00628 -0.02281 0.00000 -0.02281 2.17293 A59 2.13790 0.00246 0.01186 0.00000 0.01186 2.14976 A60 1.94955 0.00382 0.01095 0.00000 0.01095 1.96049 A61 1.97991 -0.00056 0.00131 0.00000 0.00131 1.98122 A62 1.82122 0.00419 0.01083 0.00000 0.01083 1.83205 A63 2.48205 -0.00364 -0.01214 0.00000 -0.01214 2.46991 A64 1.97917 -0.00152 -0.00007 0.00000 -0.00007 1.97910 A65 1.81380 0.00427 0.01267 0.00000 0.01267 1.82647 A66 2.49020 -0.00275 -0.01260 0.00000 -0.01260 2.47761 A67 2.31764 -0.00072 -0.00782 0.00000 -0.00782 2.30982 A68 2.08916 0.00123 0.00921 0.00000 0.00921 2.09837 A69 1.87634 -0.00051 -0.00135 0.00000 -0.00135 1.87499 A70 2.19209 -0.00095 -0.00291 0.00000 -0.00291 2.18917 A71 1.88290 0.00170 0.00340 0.00000 0.00340 1.88630 A72 2.20820 -0.00076 -0.00049 0.00000 -0.00049 2.20771 A73 2.32708 0.00395 0.00530 0.00000 0.00530 2.33237 A74 1.85724 -0.00281 -0.00376 0.00000 -0.00376 1.85348 A75 2.09886 -0.00115 -0.00153 0.00000 -0.00153 2.09733 A76 2.15232 -0.00057 0.00033 0.00000 0.00033 2.15265 A77 2.17638 -0.00381 -0.01406 0.00000 -0.01406 2.16232 A78 1.95443 0.00439 0.01379 0.00000 0.01379 1.96822 A79 2.01622 -0.00147 0.00242 0.00000 0.00242 2.01864 A80 2.24311 0.00603 0.01338 0.00000 0.01338 2.25649 A81 2.02386 -0.00456 -0.01580 0.00000 -0.01580 2.00806 A82 2.09776 -0.00309 -0.00766 0.00000 -0.00766 2.09010 A83 2.14861 0.00146 0.00277 0.00000 0.00277 2.15138 A84 2.03681 0.00163 0.00490 0.00000 0.00490 2.04171 A85 1.80889 -0.00051 -0.00372 0.00000 -0.00372 1.80517 A86 1.81032 -0.00254 -0.01054 0.00000 -0.01053 1.79978 A87 1.87752 0.00068 0.00240 0.00000 0.00240 1.87992 A88 2.20722 -0.00116 -0.00511 0.00000 -0.00511 2.20211 A89 2.19842 0.00048 0.00273 0.00000 0.00273 2.20115 A90 1.87246 -0.00701 -0.02104 0.00000 -0.02104 1.85142 A91 2.19348 0.00378 0.01186 0.00000 0.01186 2.20534 A92 2.21664 0.00320 0.00845 0.00000 0.00845 2.22509 A93 1.85868 -0.00443 -0.01306 0.00000 -0.01306 1.84563 A94 2.22087 0.00271 0.00959 0.00000 0.00959 2.23046 A95 2.20273 0.00175 0.00434 0.00000 0.00435 2.20708 A96 1.93060 0.00094 -0.00052 0.00000 -0.00052 1.93008 A97 2.13408 -0.00008 0.00559 0.00000 0.00559 2.13967 A98 2.21840 -0.00085 -0.00497 0.00000 -0.00497 2.21343 A99 3.06834 0.00581 0.06358 0.00000 0.06358 3.13193 A100 3.02499 0.00949 0.09967 0.00000 0.09967 3.12466 A101 3.12739 0.00138 0.01563 0.00000 0.01563 3.14303 A102 3.12552 0.00150 0.01572 0.00000 0.01572 3.14124 D1 0.00990 -0.00018 -0.00983 0.00000 -0.00983 0.00008 D2 -3.10652 0.00012 -0.00367 0.00000 -0.00367 -3.11020 D3 -3.13729 -0.00019 -0.00707 0.00000 -0.00707 3.13883 D4 0.02947 0.00010 -0.00091 0.00000 -0.00091 0.02856 D5 0.00130 -0.00031 -0.00851 0.00000 -0.00851 -0.00720 D6 3.13801 0.00025 0.01304 0.00000 0.01304 -3.13213 D7 -3.13476 -0.00033 -0.01130 0.00000 -0.01130 3.13713 D8 0.00195 0.00023 0.01025 0.00000 0.01025 0.01220 D9 -3.00144 0.00010 -0.02295 0.00000 -0.02295 -3.02440 D10 0.13817 0.00014 -0.02228 0.00000 -0.02228 0.11589 D11 0.13440 0.00010 -0.02009 0.00000 -0.02009 0.11431 D12 -3.00917 0.00014 -0.01942 0.00000 -0.01942 -3.02859 D13 -0.00926 0.00041 0.01569 0.00000 0.01569 0.00644 D14 -3.12045 -0.00011 -0.00708 0.00000 -0.00708 -3.12753 D15 3.10770 0.00016 0.00994 0.00000 0.00994 3.11764 D16 -0.00350 -0.00036 -0.01283 0.00000 -0.01283 -0.01633 D17 -0.01324 0.00056 0.02114 0.00000 0.02114 0.00789 D18 -3.13858 0.00031 0.01032 0.00000 0.01032 -3.12826 D19 3.13336 -0.00001 -0.00076 0.00000 -0.00076 3.13260 D20 0.00801 -0.00027 -0.01157 0.00000 -0.01157 -0.00356 D21 -0.00268 -0.00014 -0.00310 0.00000 -0.00310 -0.00579 D22 -3.12448 -0.00054 -0.02149 0.00000 -0.02149 3.13721 D23 3.10870 0.00037 0.01949 0.00000 0.01949 3.12819 D24 -0.01310 -0.00003 0.00110 0.00000 0.00110 -0.01200 D25 0.01380 -0.00034 -0.01509 0.00000 -0.01509 -0.00129 D26 3.13542 0.00009 0.00347 0.00000 0.00347 3.13889 D27 3.13921 -0.00009 -0.00434 0.00000 -0.00434 3.13487 D28 -0.02235 0.00034 0.01422 0.00000 0.01422 -0.00813 D29 -0.61261 0.00016 -0.00231 0.00000 -0.00231 -0.61492 D30 2.52302 0.00026 -0.00701 0.00000 -0.00701 2.51601 D31 2.54939 -0.00026 -0.02127 0.00000 -0.02127 2.52812 D32 -0.59817 -0.00016 -0.02597 0.00000 -0.02597 -0.62414 D33 2.34606 0.00016 0.00144 0.00000 0.00144 2.34750 D34 -0.80718 0.00020 0.00482 0.00000 0.00482 -0.80236 D35 -0.78962 0.00005 0.00606 0.00000 0.00606 -0.78356 D36 2.34032 0.00009 0.00945 0.00000 0.00945 2.34976 D37 2.35343 0.00008 0.02333 0.00000 0.02333 2.37675 D38 -0.79888 0.00005 0.02501 0.00000 0.02501 -0.77387 D39 -0.79407 0.00019 0.01868 0.00000 0.01868 -0.77539 D40 2.33682 0.00015 0.02036 0.00000 0.02036 2.35718 D41 3.13276 -0.00012 -0.00170 0.00000 -0.00170 3.13107 D42 -0.01257 0.00008 0.00533 0.00000 0.00533 -0.00724 D43 0.00259 -0.00014 -0.00496 0.00000 -0.00496 -0.00237 D44 3.14044 0.00006 0.00206 0.00000 0.00206 -3.14068 D45 -3.13754 -0.00015 -0.00648 0.00000 -0.00648 3.13916 D46 -0.00496 0.00007 0.00096 0.00000 0.00096 -0.00401 D47 -0.00744 -0.00012 -0.00316 0.00000 -0.00316 -0.01059 D48 3.12514 0.00010 0.00428 0.00000 0.00428 3.12942 D49 0.00279 0.00028 0.00892 0.00000 0.00892 0.01171 D50 -3.14130 0.00002 -0.00089 0.00000 -0.00089 3.14100 D51 -3.13501 0.00007 0.00182 0.00000 0.00182 -3.13319 D52 0.00409 -0.00019 -0.00799 0.00000 -0.00799 -0.00390 D53 0.00698 0.00024 0.00741 0.00000 0.00741 0.01440 D54 3.14037 0.00001 -0.00129 0.00000 -0.00129 3.13908 D55 -3.12550 0.00002 -0.00011 0.00000 -0.00011 -3.12561 D56 0.00789 -0.00021 -0.00882 0.00000 -0.00882 -0.00093 D57 -0.00333 -0.00015 -0.00466 0.00000 -0.00466 -0.00799 D58 3.14087 -0.00014 -0.00453 0.00000 -0.00453 3.13634 D59 3.14078 0.00011 0.00522 0.00000 0.00522 -3.13719 D60 0.00179 0.00012 0.00535 0.00000 0.00535 0.00714 D61 -0.00154 -0.00011 -0.00351 0.00000 -0.00351 -0.00506 D62 3.13745 -0.00012 -0.00365 0.00000 -0.00365 3.13380 D63 -3.13486 0.00012 0.00523 0.00000 0.00523 -3.12963 D64 0.00413 0.00011 0.00510 0.00000 0.00510 0.00923 D65 3.12998 -0.00009 -0.00044 0.00000 -0.00044 3.12954 D66 -0.01510 0.00010 0.00597 0.00000 0.00597 -0.00913 D67 -0.00106 -0.00006 -0.00209 0.00000 -0.00209 -0.00315 D68 3.13705 0.00014 0.00431 0.00000 0.00431 3.14136 D69 -3.13494 -0.00015 -0.00782 0.00000 -0.00782 3.14043 D70 -0.00024 0.00006 0.00008 0.00000 0.00008 -0.00017 D71 -0.00386 -0.00021 -0.00622 0.00000 -0.00622 -0.01008 D72 3.13083 0.00001 0.00167 0.00000 0.00167 3.13250 D73 0.00403 0.00025 0.00827 0.00000 0.00827 0.01230 D74 -3.14079 -0.00001 -0.00197 0.00000 -0.00197 3.14042 D75 -3.13404 0.00005 0.00180 0.00000 0.00180 -3.13224 D76 0.00433 -0.00021 -0.00844 0.00000 -0.00844 -0.00411 D77 0.00589 0.00027 0.00846 0.00000 0.00846 0.01436 D78 3.14096 0.00005 0.00017 0.00000 0.00017 3.14112 D79 -3.12871 0.00005 0.00048 0.00000 0.00048 -3.12824 D80 0.00635 -0.00018 -0.00782 0.00000 -0.00782 -0.00147 D81 -0.00204 -0.00019 -0.00606 0.00000 -0.00606 -0.00810 D82 3.13998 -0.00015 -0.00529 0.00000 -0.00529 3.13469 D83 -3.14038 0.00008 0.00425 0.00000 0.00425 -3.13613 D84 0.00164 0.00011 0.00502 0.00000 0.00502 0.00666 D85 -0.00291 -0.00008 -0.00232 0.00000 -0.00232 -0.00523 D86 3.13826 -0.00012 -0.00309 0.00000 -0.00309 3.13517 D87 -3.13792 0.00015 0.00603 0.00000 0.00603 -3.13189 D88 0.00325 0.00011 0.00526 0.00000 0.00526 0.00851 D89 3.13817 0.00015 0.00457 0.00000 0.00457 -3.14045 D90 -0.00163 0.00012 0.00395 0.00000 0.00395 0.00232 D91 -3.12752 -0.00070 -0.01655 0.00000 -0.01655 3.13912 D92 0.04938 0.00004 0.00048 0.00000 0.00048 0.04986 D93 0.01234 -0.00067 -0.01598 0.00000 -0.01598 -0.00364 D94 -3.09394 0.00007 0.00105 0.00000 0.00105 -3.09289 D95 -3.12025 -0.00086 -0.02003 0.00000 -0.02003 -3.14028 D96 0.01730 -0.00079 -0.01935 0.00000 -0.01935 -0.00204 D97 0.01905 -0.00098 -0.01954 0.00000 -0.01954 -0.00050 D98 -3.12658 -0.00091 -0.01886 0.00000 -0.01886 3.13775 D99 -0.00994 0.00045 0.00982 0.00000 0.00982 -0.00013 D100 3.13527 0.00063 0.00899 0.00000 0.00899 -3.13892 D101 0.00714 -0.00017 -0.00685 0.00000 -0.00685 0.00028 D102 3.10509 0.00051 0.04414 0.00000 0.04413 -3.13396 D103 -3.13789 -0.00034 -0.00608 0.00000 -0.00608 3.13922 D104 -0.03993 0.00034 0.04491 0.00000 0.04491 0.00497 D105 -0.03748 0.00190 0.03796 0.00000 0.03796 0.00048 D106 3.11058 0.00176 0.03676 0.00000 0.03676 -3.13585 D107 -0.01700 0.00087 0.02024 0.00000 0.02024 0.00324 D108 3.08868 0.00013 0.00304 0.00000 0.00304 3.09171 D109 3.11848 0.00099 0.02136 0.00000 0.02136 3.13984 D110 -0.05902 0.00025 0.00415 0.00000 0.00415 -0.05487 D111 3.13689 -0.00016 -0.00203 0.00000 -0.00203 3.13486 D112 -0.01633 0.00051 0.00963 0.00000 0.00963 -0.00671 D113 0.00726 -0.00048 -0.01380 0.00000 -0.01380 -0.00654 D114 3.13722 0.00019 -0.00214 0.00000 -0.00214 3.13508 D115 3.13747 0.00031 0.00465 0.00000 0.00465 -3.14107 D116 0.00256 0.00001 -0.00312 0.00000 -0.00312 -0.00056 D117 -0.01502 0.00061 0.01537 0.00000 0.01537 0.00035 D118 3.13326 0.00031 0.00760 0.00000 0.00760 3.14086 D119 -3.13242 -0.00045 -0.00961 0.00000 -0.00961 3.14115 D120 -0.00492 -0.00006 0.00405 0.00000 0.00405 -0.00087 D121 0.01838 -0.00069 -0.01867 0.00000 -0.01867 -0.00029 D122 -3.13730 -0.00030 -0.00500 0.00000 -0.00500 3.14088 D123 0.00379 -0.00004 -0.00276 0.00000 -0.00276 0.00103 D124 -3.13491 -0.00019 -0.00596 0.00000 -0.00596 -3.14087 D125 -3.13989 0.00001 -0.00129 0.00000 -0.00129 -3.14117 D126 0.00459 -0.00014 -0.00449 0.00000 -0.00449 0.00011 D127 0.00624 -0.00027 -0.00652 0.00000 -0.00652 -0.00028 D128 3.14119 0.00002 0.00121 0.00000 0.00121 -3.14079 D129 -3.13746 -0.00022 -0.00503 0.00000 -0.00503 3.14069 D130 -0.00251 0.00007 0.00269 0.00000 0.00269 0.00018 D131 3.14053 -0.00007 0.00147 0.00000 0.00147 -3.14119 D132 -0.00237 -0.00002 0.00270 0.00000 0.00270 0.00033 D133 -0.00428 0.00009 0.00503 0.00000 0.00503 0.00075 D134 3.13601 0.00015 0.00626 0.00000 0.00626 -3.14091 D135 -0.01443 0.00055 0.01455 0.00000 0.01455 0.00012 D136 -3.14109 0.00012 0.00006 0.00000 0.00006 -3.14103 D137 3.12960 0.00041 0.01185 0.00000 0.01185 3.14145 D138 0.00294 -0.00001 -0.00263 0.00000 -0.00264 0.00030 D139 -3.11038 -0.00123 -0.03147 0.00000 -0.03147 3.14134 D140 0.04152 -0.00177 -0.04181 0.00000 -0.04181 -0.00028 D141 3.12042 0.00073 0.02114 0.00000 0.02114 3.14156 D142 0.02188 0.00003 -0.02913 0.00000 -0.02913 -0.00725 D143 -0.03165 0.00131 0.03165 0.00000 0.03165 0.00000 D144 -3.13019 0.00061 -0.01863 0.00000 -0.01863 3.13437 D145 -3.13984 -0.00004 -0.00177 0.00000 -0.00177 3.14157 D146 -0.00139 0.00011 0.00146 0.00000 0.00146 0.00007 D147 0.00044 0.00002 -0.00053 0.00000 -0.00053 -0.00009 D148 3.13889 0.00017 0.00270 0.00000 0.00270 -3.14159 Item Value Threshold Converged? Maximum Force 0.017625 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.315060 0.001800 NO RMS Displacement 0.078301 0.001200 NO Predicted change in Energy=-5.611458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471427 -0.180254 -0.065703 2 6 0 2.105611 0.935462 0.504000 3 6 0 2.286428 -1.194006 -0.598858 4 6 0 3.488015 1.038454 0.541723 5 1 0 1.526639 1.733930 0.956146 6 6 0 3.666631 -1.092784 -0.571528 7 1 0 1.814398 -2.057443 -1.050062 8 6 0 4.297509 0.026384 0.000641 9 1 0 3.948353 1.904797 0.999341 10 1 0 4.269601 -1.883151 -1.000726 11 7 0 5.703778 0.129994 0.032416 12 6 0 6.335220 1.398941 -0.115895 13 6 0 7.380201 1.774321 0.737840 14 6 0 5.926222 2.283048 -1.122943 15 6 0 8.003400 3.009400 0.582476 16 1 0 7.701664 1.094818 1.517944 17 6 0 6.544164 3.522386 -1.261812 18 1 0 5.126105 1.994533 -1.794165 19 6 0 7.587362 3.892247 -0.413359 20 1 0 8.810576 3.286158 1.251493 21 1 0 6.218234 4.194929 -2.047488 22 1 0 8.071409 4.854965 -0.528508 23 6 0 6.509412 -1.029598 0.225955 24 6 0 7.655627 -1.231972 -0.553359 25 6 0 6.173179 -1.975520 1.203158 26 6 0 8.449539 -2.357716 -0.353589 27 1 0 7.920984 -0.504350 -1.310817 28 6 0 6.963751 -3.106320 1.385729 29 1 0 5.292805 -1.821253 1.815340 30 6 0 8.107180 -3.303456 0.612179 31 1 0 9.333129 -2.501079 -0.965477 32 1 0 6.690856 -3.829264 2.146401 33 1 0 8.723841 -4.182049 0.760925 34 6 0 0.023514 -0.321246 -0.118533 35 6 0 -1.920394 -1.090652 -0.410630 36 6 0 -2.121789 0.188056 0.072588 37 6 0 -5.486240 -0.713712 -0.264657 38 6 0 -7.650517 -1.325928 -0.497523 39 6 0 -7.617370 -0.013334 0.007816 40 1 0 -8.542810 -1.889441 -0.714055 41 6 0 -4.058012 -0.591511 -0.220000 42 6 0 -8.618613 0.920031 0.368773 43 1 0 -8.259082 1.877077 0.736278 44 6 0 -9.986789 0.791118 0.321677 45 6 0 -10.814108 1.873846 0.739813 46 6 0 -10.644490 -0.386600 -0.130168 47 7 0 -11.476501 2.758877 1.081556 48 7 0 -11.161971 -1.352800 -0.500900 49 7 0 -0.616484 -1.420849 -0.534488 50 7 0 -3.425795 0.514939 0.196927 51 6 0 -6.333976 -1.758748 -0.665658 52 1 0 -6.024117 -2.722874 -1.037967 53 7 0 -0.856098 0.690065 0.266190 54 1 0 -0.604341 1.614498 0.574112 55 7 0 -3.181477 -1.600433 -0.601702 56 1 0 -3.432820 -2.515386 -0.940499 57 7 0 -6.274265 0.319481 0.134286 58 1 0 -5.896299 1.193659 0.470883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974498 0.0235836 0.0222268 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9887052372 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.64D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000001 -0.000004 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004247 0.000238 0.000959 Ang= -0.50 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126082 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043733 0.000021619 0.000028512 2 6 -0.000044238 -0.000067433 -0.000004888 3 6 0.000044434 0.000016584 -0.000045307 4 6 -0.000001044 0.000024790 -0.000042556 5 1 0.000004767 0.000009601 0.000004997 6 6 -0.000018032 -0.000020865 0.000052503 7 1 -0.000035611 0.000009088 0.000021879 8 6 0.000000442 0.000024503 -0.000028546 9 1 0.000007413 -0.000019408 0.000019527 10 1 -0.000002506 0.000009363 -0.000010556 11 7 0.000026352 -0.000019250 0.000027138 12 6 0.000010228 0.000016055 0.000017478 13 6 0.000000180 0.000007804 0.000002624 14 6 0.000004104 0.000010648 -0.000000347 15 6 -0.000008426 0.000000812 -0.000001085 16 1 -0.000018943 -0.000003796 0.000003682 17 6 0.000009861 -0.000006429 0.000004097 18 1 0.000007325 -0.000014455 0.000003269 19 6 -0.000004112 -0.000009424 0.000001470 20 1 0.000000972 -0.000008666 -0.000005565 21 1 -0.000007918 -0.000001127 0.000012541 22 1 -0.000002931 -0.000003993 0.000004448 23 6 0.000004319 0.000014184 -0.000044937 24 6 0.000006419 -0.000013785 0.000007983 25 6 0.000007701 -0.000024844 0.000003035 26 6 -0.000021153 0.000003925 0.000007270 27 1 -0.000017385 -0.000000827 -0.000008497 28 6 0.000010904 0.000006971 -0.000002381 29 1 0.000008108 0.000010238 -0.000000385 30 6 -0.000001785 0.000002711 -0.000003051 31 1 -0.000000611 0.000010630 0.000006065 32 1 -0.000006696 -0.000000468 -0.000009893 33 1 -0.000003200 0.000004733 -0.000002140 34 6 -0.000000766 0.000014166 0.000035615 35 6 0.000034108 -0.000036018 -0.000010134 36 6 0.000005810 -0.000005286 -0.000007405 37 6 0.000048614 -0.000052591 -0.000020213 38 6 0.000012530 -0.000017539 0.000001927 39 6 -0.000014596 -0.000002088 0.000001413 40 1 0.000019370 0.000009438 0.000002106 41 6 0.000013501 -0.000032147 -0.000046591 42 6 0.000028225 0.000000273 0.000000238 43 1 -0.000008775 -0.000006843 0.000002086 44 6 -0.000063746 0.000012334 0.000003468 45 6 0.000025080 0.000027309 0.000003168 46 6 -0.000014770 -0.000016338 -0.000000427 47 7 0.000002404 -0.000024956 -0.000004916 48 7 0.000014421 0.000018439 0.000002939 49 7 -0.000026133 -0.000024307 -0.000022249 50 7 -0.000004995 0.000010667 0.000069666 51 6 0.000011007 0.000043372 0.000013077 52 1 -0.000005463 0.000002045 -0.000002528 53 7 0.000055212 0.000012939 -0.000057137 54 1 -0.000011050 0.000050070 0.000015223 55 7 -0.000029948 0.000017852 0.000044656 56 1 0.000009605 -0.000003968 -0.000020465 57 7 -0.000027464 0.000022112 -0.000021372 58 1 0.000012610 -0.000008423 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069666 RMS 0.000021396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084610 RMS 0.000015608 Search for a local minimum. Step number 30 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 30 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00002 0.00073 0.00192 0.01409 Eigenvalues --- 0.01421 0.01525 0.01733 0.01798 0.01816 Eigenvalues --- 0.01851 0.01856 0.01876 0.01896 0.01909 Eigenvalues --- 0.01917 0.01925 0.01999 0.02030 0.02034 Eigenvalues --- 0.02060 0.02081 0.02092 0.02094 0.02101 Eigenvalues --- 0.02104 0.02112 0.02128 0.02136 0.02140 Eigenvalues --- 0.02146 0.02147 0.02152 0.02158 0.02162 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02181 0.02189 0.02191 0.02191 0.02196 Eigenvalues --- 0.02202 0.02233 0.02354 0.02424 0.02425 Eigenvalues --- 0.02867 0.03626 0.04448 0.04909 0.04918 Eigenvalues --- 0.05753 0.08492 0.10720 0.12527 0.15485 Eigenvalues --- 0.15769 0.15951 0.15977 0.15990 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16019 Eigenvalues --- 0.16070 0.16593 0.19513 0.20150 0.21147 Eigenvalues --- 0.21814 0.21987 0.21996 0.22075 0.22108 Eigenvalues --- 0.22696 0.22971 0.23043 0.23394 0.23473 Eigenvalues --- 0.23639 0.23982 0.24293 0.24438 0.24624 Eigenvalues --- 0.24822 0.24978 0.24993 0.25001 0.25010 Eigenvalues --- 0.25151 0.25514 0.26962 0.28530 0.33193 Eigenvalues --- 0.35228 0.35478 0.35479 0.35483 0.35484 Eigenvalues --- 0.35537 0.35556 0.35574 0.35595 0.35607 Eigenvalues --- 0.35609 0.35632 0.35697 0.35725 0.35737 Eigenvalues --- 0.36132 0.36325 0.37698 0.39053 0.39596 Eigenvalues --- 0.40080 0.41002 0.41172 0.41426 0.41617 Eigenvalues --- 0.41769 0.41834 0.41965 0.42081 0.42235 Eigenvalues --- 0.42244 0.42809 0.42896 0.42980 0.43716 Eigenvalues --- 0.44231 0.45068 0.45161 0.45258 0.45815 Eigenvalues --- 0.45870 0.45989 0.46112 0.46158 0.46533 Eigenvalues --- 0.46537 0.46631 0.46754 0.46772 0.47087 Eigenvalues --- 0.47107 0.47858 0.48884 0.49109 0.50190 Eigenvalues --- 0.50921 0.52799 0.53730 0.54510 0.62798 Eigenvalues --- 0.84553 1.26172 1.30074 RFO step: Lambda=-2.35059731D-04 EMin=-2.28345267D-04 I= 1 Eig= -2.28D-04 Dot1= 8.34D-06 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.34D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 1.81D-07. Quartic linear search produced a step of -0.09737. Iteration 1 RMS(Cart)= 0.10811126 RMS(Int)= 0.00261822 Iteration 2 RMS(Cart)= 0.00793796 RMS(Int)= 0.00002148 Iteration 3 RMS(Cart)= 0.00003517 RMS(Int)= 0.00001890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65342 -0.00006 0.00000 0.00130 0.00130 2.65471 R2 2.65651 -0.00002 -0.00001 -0.00166 -0.00167 2.65484 R3 2.75091 -0.00008 -0.00001 0.00072 0.00071 2.75163 R4 2.62057 0.00001 0.00000 -0.00125 -0.00125 2.61932 R5 2.05033 0.00001 0.00000 -0.00013 -0.00013 2.05020 R6 2.61572 -0.00002 0.00000 0.00094 0.00093 2.61665 R7 2.04573 0.00000 0.00000 0.00020 0.00020 2.04593 R8 2.65393 0.00000 -0.00001 0.00231 0.00231 2.65624 R9 2.04569 0.00000 0.00000 -0.00028 -0.00028 2.04541 R10 2.65768 0.00000 0.00000 0.00111 0.00110 2.65879 R11 2.04620 0.00000 0.00000 -0.00039 -0.00039 2.04581 R12 2.66534 0.00000 0.00000 -0.00544 -0.00544 2.65990 R13 2.69307 -0.00002 0.00000 0.00286 0.00286 2.69593 R14 2.69321 -0.00003 0.00000 0.00337 0.00337 2.69658 R15 2.64680 -0.00002 -0.00001 -0.00066 -0.00067 2.64613 R16 2.64769 -0.00002 -0.00001 -0.00067 -0.00067 2.64702 R17 2.63068 -0.00001 -0.00001 0.00028 0.00028 2.63096 R18 2.04722 0.00000 0.00000 0.00004 0.00004 2.04726 R19 2.63011 -0.00002 -0.00001 0.00041 0.00041 2.63052 R20 2.04751 0.00000 0.00000 0.00008 0.00007 2.04759 R21 2.63493 -0.00001 -0.00001 -0.00004 -0.00004 2.63488 R22 2.04904 -0.00001 0.00000 0.00000 0.00000 2.04904 R23 2.63543 -0.00001 -0.00001 0.00001 0.00000 2.63543 R24 2.04914 -0.00001 0.00000 0.00004 0.00004 2.04918 R25 2.04788 -0.00001 0.00000 0.00012 0.00012 2.04799 R26 2.64703 -0.00003 -0.00001 -0.00088 -0.00089 2.64614 R27 2.64747 0.00000 -0.00001 -0.00062 -0.00062 2.64685 R28 2.63039 -0.00002 -0.00001 0.00059 0.00058 2.63097 R29 2.04719 0.00000 0.00000 -0.00007 -0.00007 2.04711 R30 2.63008 -0.00001 -0.00001 0.00030 0.00030 2.63037 R31 2.04722 0.00000 0.00000 0.00008 0.00008 2.04729 R32 2.63503 -0.00001 -0.00001 -0.00031 -0.00032 2.63471 R33 2.04902 -0.00001 0.00000 -0.00002 -0.00002 2.04900 R34 2.63525 -0.00001 -0.00001 0.00021 0.00020 2.63545 R35 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R36 2.04782 -0.00001 0.00000 0.00015 0.00015 2.04798 R37 2.52951 0.00002 0.00000 -0.00165 -0.00165 2.52786 R38 2.63512 -0.00002 0.00000 0.00148 0.00151 2.63663 R39 2.61108 0.00003 0.00000 -0.00052 -0.00053 2.61055 R40 2.55257 -0.00006 0.00000 0.00207 0.00204 2.55461 R41 2.59568 -0.00001 0.00000 -0.00041 -0.00040 2.59528 R42 2.55130 -0.00001 0.00000 0.00041 0.00041 2.55171 R43 2.59895 0.00000 0.00000 -0.00029 -0.00026 2.59870 R44 2.71014 -0.00004 -0.00001 0.00014 0.00013 2.71027 R45 2.65341 -0.00004 -0.00001 0.00033 0.00032 2.65373 R46 2.56866 0.00002 0.00000 -0.00084 -0.00084 2.56782 R47 2.65866 0.00000 -0.00001 -0.00040 -0.00041 2.65825 R48 2.03584 -0.00002 0.00000 0.00008 0.00007 2.03591 R49 2.63810 0.00000 0.00000 0.00040 0.00040 2.63850 R50 2.67511 0.00002 0.00000 -0.00002 -0.00002 2.67509 R51 2.62576 0.00000 0.00000 0.00055 0.00055 2.62631 R52 2.53376 0.00002 0.00001 -0.00103 -0.00103 2.53273 R53 2.62661 -0.00004 -0.00001 0.00148 0.00147 2.62807 R54 2.05299 -0.00001 0.00000 -0.00006 -0.00006 2.05293 R55 2.59846 0.00003 0.00000 -0.00032 -0.00032 2.59813 R56 2.69350 -0.00001 0.00000 0.00080 0.00080 2.69430 R57 2.68830 0.00000 0.00000 -0.00013 -0.00013 2.68817 R58 2.18656 -0.00002 0.00001 0.00006 0.00007 2.18663 R59 2.18651 -0.00002 0.00000 0.00013 0.00013 2.18665 R60 2.03895 0.00000 0.00000 -0.00003 -0.00003 2.03892 R61 1.90176 0.00005 -0.00001 -0.00072 -0.00073 1.90103 R62 1.90394 0.00001 0.00000 -0.00029 -0.00030 1.90364 R63 1.90885 0.00000 -0.00001 -0.00031 -0.00032 1.90853 A1 2.05448 0.00001 0.00000 -0.00150 -0.00150 2.05298 A2 2.14233 0.00003 0.00001 -0.00122 -0.00121 2.14112 A3 2.08637 -0.00004 -0.00001 0.00272 0.00271 2.08909 A4 2.11799 -0.00001 0.00000 0.00109 0.00109 2.11908 A5 2.10928 0.00001 0.00000 -0.00202 -0.00203 2.10725 A6 2.05551 -0.00001 0.00000 0.00073 0.00071 2.05623 A7 2.11515 0.00001 0.00000 0.00104 0.00103 2.11619 A8 2.07197 -0.00005 0.00000 0.00321 0.00321 2.07518 A9 2.09594 0.00004 0.00000 -0.00430 -0.00431 2.09163 A10 2.10667 0.00000 0.00000 0.00098 0.00098 2.10765 A11 2.08845 0.00001 0.00000 -0.00225 -0.00225 2.08620 A12 2.08804 -0.00001 0.00000 0.00127 0.00128 2.08931 A13 2.11008 -0.00001 0.00000 0.00100 0.00100 2.11108 A14 2.08754 0.00000 0.00000 -0.00249 -0.00249 2.08505 A15 2.08555 0.00000 0.00000 0.00149 0.00149 2.08704 A16 2.06196 -0.00001 0.00000 -0.00264 -0.00265 2.05932 A17 2.10956 0.00000 0.00000 -0.00027 -0.00027 2.10929 A18 2.11166 0.00001 0.00000 0.00292 0.00292 2.11458 A19 2.09999 -0.00002 0.00000 0.00351 0.00349 2.10348 A20 2.10238 0.00003 0.00000 0.00496 0.00494 2.10732 A21 2.08076 -0.00001 0.00000 -0.00836 -0.00838 2.07238 A22 2.10108 -0.00001 0.00000 -0.00232 -0.00232 2.09876 A23 2.10287 -0.00001 0.00000 0.00148 0.00148 2.10435 A24 2.07920 0.00002 0.00000 0.00082 0.00082 2.08003 A25 2.09873 -0.00001 0.00000 -0.00006 -0.00006 2.09867 A26 2.08542 -0.00001 0.00000 0.00010 0.00010 2.08552 A27 2.09903 0.00002 0.00000 -0.00004 -0.00004 2.09899 A28 2.09902 0.00000 0.00000 -0.00046 -0.00046 2.09856 A29 2.08611 -0.00001 0.00000 0.00076 0.00076 2.08687 A30 2.09806 0.00002 0.00000 -0.00030 -0.00030 2.09776 A31 2.10352 0.00000 0.00000 -0.00059 -0.00059 2.10293 A32 2.08385 0.00000 0.00000 0.00043 0.00043 2.08429 A33 2.09574 0.00000 0.00000 0.00016 0.00016 2.09590 A34 2.10316 0.00000 0.00000 -0.00026 -0.00026 2.10290 A35 2.08418 0.00000 0.00000 0.00040 0.00040 2.08458 A36 2.09573 0.00001 0.00000 -0.00015 -0.00015 2.09557 A37 2.08263 0.00000 0.00000 0.00057 0.00057 2.08319 A38 2.10029 0.00000 0.00000 -0.00022 -0.00022 2.10007 A39 2.10026 0.00000 0.00000 -0.00034 -0.00035 2.09992 A40 2.09967 -0.00002 0.00000 -0.00186 -0.00186 2.09781 A41 2.10414 0.00001 0.00000 0.00067 0.00067 2.10481 A42 2.07934 0.00000 0.00000 0.00117 0.00118 2.08052 A43 2.09869 0.00000 0.00000 -0.00010 -0.00010 2.09859 A44 2.08564 -0.00001 0.00000 0.00084 0.00084 2.08648 A45 2.09884 0.00001 0.00000 -0.00074 -0.00075 2.09810 A46 2.09873 0.00000 0.00000 -0.00083 -0.00084 2.09790 A47 2.08638 -0.00001 0.00000 0.00009 0.00009 2.08648 A48 2.09807 0.00001 0.00000 0.00074 0.00074 2.09881 A49 2.10354 0.00001 0.00000 -0.00082 -0.00082 2.10271 A50 2.08372 -0.00001 0.00000 0.00075 0.00075 2.08448 A51 2.09584 0.00000 0.00000 0.00008 0.00008 2.09592 A52 2.10348 0.00000 0.00000 -0.00014 -0.00014 2.10334 A53 2.08377 0.00000 0.00000 0.00038 0.00038 2.08416 A54 2.09584 0.00001 0.00000 -0.00025 -0.00025 2.09558 A55 2.08246 0.00000 0.00000 0.00073 0.00074 2.08320 A56 2.10046 0.00000 0.00000 0.00001 0.00001 2.10047 A57 2.10026 0.00000 0.00000 -0.00075 -0.00075 2.09951 A58 2.17293 -0.00005 -0.00001 0.00230 0.00227 2.17520 A59 2.14976 0.00000 0.00000 -0.00277 -0.00278 2.14698 A60 1.96049 0.00005 0.00000 0.00047 0.00052 1.96101 A61 1.98122 0.00000 0.00000 0.00013 0.00012 1.98133 A62 1.83205 0.00001 0.00000 0.00023 0.00024 1.83230 A63 2.46991 0.00000 0.00000 -0.00035 -0.00036 2.46955 A64 1.97910 -0.00001 0.00000 -0.00001 -0.00002 1.97908 A65 1.82647 0.00002 0.00000 0.00004 0.00008 1.82655 A66 2.47761 -0.00002 0.00000 -0.00003 -0.00006 2.47754 A67 2.30982 0.00004 0.00000 -0.00316 -0.00316 2.30666 A68 2.09837 -0.00003 0.00000 0.00277 0.00278 2.10115 A69 1.87499 -0.00001 0.00000 0.00039 0.00039 1.87538 A70 2.18917 0.00000 0.00000 0.00055 0.00055 2.18973 A71 1.88630 0.00001 0.00000 -0.00019 -0.00019 1.88611 A72 2.20771 -0.00001 0.00000 -0.00036 -0.00036 2.20735 A73 2.33237 0.00004 0.00000 -0.00068 -0.00068 2.33170 A74 1.85348 -0.00002 0.00000 0.00032 0.00032 1.85380 A75 2.09733 -0.00002 0.00000 0.00036 0.00036 2.09769 A76 2.15265 -0.00004 0.00000 0.00256 0.00256 2.15521 A77 2.16232 0.00001 -0.00001 -0.00232 -0.00233 2.15999 A78 1.96822 0.00002 0.00001 -0.00024 -0.00023 1.96798 A79 2.01864 -0.00002 0.00000 0.00097 0.00097 2.01961 A80 2.25649 0.00005 0.00000 -0.00094 -0.00094 2.25555 A81 2.00806 -0.00003 -0.00001 -0.00003 -0.00003 2.00803 A82 2.09010 -0.00002 0.00000 -0.00006 -0.00007 2.09003 A83 2.15138 0.00001 0.00000 0.00168 0.00169 2.15306 A84 2.04171 0.00001 0.00000 -0.00162 -0.00162 2.04009 A85 1.80517 -0.00002 0.00000 -0.00046 -0.00047 1.80470 A86 1.79978 -0.00002 0.00000 0.00024 0.00024 1.80002 A87 1.87992 0.00001 0.00000 -0.00022 -0.00022 1.87970 A88 2.20211 0.00000 0.00000 0.00013 0.00013 2.20224 A89 2.20115 -0.00001 0.00000 0.00010 0.00010 2.20124 A90 1.85142 -0.00005 -0.00001 -0.00019 -0.00028 1.85115 A91 2.20534 0.00005 0.00000 -0.00395 -0.00413 2.20121 A92 2.22509 0.00000 0.00000 0.00259 0.00240 2.22748 A93 1.84563 -0.00001 0.00000 -0.00022 -0.00024 1.84539 A94 2.23046 -0.00001 0.00000 0.00055 0.00053 2.23098 A95 2.20708 0.00002 0.00000 -0.00041 -0.00043 2.20665 A96 1.93008 0.00001 0.00000 -0.00030 -0.00030 1.92979 A97 2.13967 -0.00002 0.00000 0.00356 0.00356 2.14324 A98 2.21343 0.00001 0.00000 -0.00327 -0.00327 2.21016 A99 3.13193 0.00003 0.00002 -0.00240 -0.00237 3.12955 A100 3.12466 -0.00001 0.00004 0.00447 0.00450 3.12916 A101 3.14303 0.00000 0.00001 -0.00121 -0.00120 3.14182 A102 3.14124 0.00000 0.00001 -0.00082 -0.00082 3.14042 D1 0.00008 0.00000 0.00000 0.00260 0.00260 0.00268 D2 -3.11020 0.00000 0.00000 0.01040 0.01039 -3.09980 D3 3.13883 0.00000 0.00000 0.00305 0.00305 -3.14130 D4 0.02856 0.00000 0.00000 0.01085 0.01084 0.03940 D5 -0.00720 0.00000 0.00000 -0.00462 -0.00462 -0.01183 D6 -3.13213 -0.00001 0.00000 -0.00047 -0.00046 -3.13260 D7 3.13713 0.00000 0.00000 -0.00505 -0.00505 3.13208 D8 0.01220 -0.00001 0.00000 -0.00090 -0.00089 0.01131 D9 -3.02440 0.00001 -0.00001 0.07099 0.07099 -2.95341 D10 0.11589 0.00002 -0.00001 0.07333 0.07332 0.18921 D11 0.11431 0.00001 -0.00001 0.07144 0.07144 0.18575 D12 -3.02859 0.00002 -0.00001 0.07378 0.07377 -2.95482 D13 0.00644 0.00000 0.00001 0.00127 0.00128 0.00772 D14 -3.12753 0.00001 0.00000 0.00162 0.00162 -3.12591 D15 3.11764 0.00000 0.00000 -0.00634 -0.00634 3.11130 D16 -0.01633 0.00001 0.00000 -0.00599 -0.00600 -0.02232 D17 0.00789 -0.00001 0.00001 0.00279 0.00280 0.01069 D18 -3.12826 0.00000 0.00000 0.00362 0.00363 -3.12463 D19 3.13260 0.00000 0.00000 -0.00134 -0.00133 3.13127 D20 -0.00356 0.00001 0.00000 -0.00050 -0.00050 -0.00406 D21 -0.00579 0.00000 0.00000 -0.00316 -0.00316 -0.00895 D22 3.13721 0.00000 -0.00001 -0.00325 -0.00326 3.13395 D23 3.12819 -0.00001 0.00001 -0.00352 -0.00352 3.12467 D24 -0.01200 -0.00001 0.00000 -0.00362 -0.00362 -0.01562 D25 -0.00129 0.00001 -0.00001 0.00116 0.00116 -0.00013 D26 3.13889 0.00000 0.00000 0.00125 0.00125 3.14015 D27 3.13487 0.00000 0.00000 0.00031 0.00031 3.13518 D28 -0.00813 -0.00001 0.00001 0.00040 0.00041 -0.00772 D29 -0.61492 0.00001 0.00000 0.05018 0.05015 -0.56477 D30 2.51601 0.00001 0.00000 0.06159 0.06161 2.57762 D31 2.52812 0.00002 -0.00001 0.05009 0.05005 2.57817 D32 -0.62414 0.00002 -0.00001 0.06150 0.06151 -0.56262 D33 2.34750 -0.00001 0.00000 -0.01750 -0.01751 2.32999 D34 -0.80236 -0.00001 0.00000 -0.01938 -0.01939 -0.82175 D35 -0.78356 -0.00002 0.00000 -0.02884 -0.02883 -0.81239 D36 2.34976 -0.00002 0.00000 -0.03073 -0.03071 2.31906 D37 2.37675 -0.00001 0.00001 -0.02751 -0.02749 2.34926 D38 -0.77387 -0.00002 0.00001 -0.02900 -0.02898 -0.80285 D39 -0.77539 -0.00001 0.00001 -0.01615 -0.01616 -0.79154 D40 2.35718 -0.00001 0.00001 -0.01765 -0.01765 2.33953 D41 3.13107 0.00000 0.00000 -0.00161 -0.00161 3.12946 D42 -0.00724 0.00000 0.00000 -0.00038 -0.00037 -0.00762 D43 -0.00237 0.00000 0.00000 0.00025 0.00025 -0.00213 D44 -3.14068 -0.00001 0.00000 0.00148 0.00148 -3.13920 D45 3.13916 0.00000 0.00000 0.00244 0.00244 -3.14159 D46 -0.00401 0.00000 0.00000 0.00363 0.00363 -0.00038 D47 -0.01059 0.00000 0.00000 0.00056 0.00056 -0.01003 D48 3.12942 0.00000 0.00000 0.00175 0.00175 3.13118 D49 0.01171 0.00000 0.00000 -0.00081 -0.00081 0.01091 D50 3.14100 0.00000 0.00000 -0.00084 -0.00084 3.14015 D51 -3.13319 0.00001 0.00000 -0.00205 -0.00205 -3.13524 D52 -0.00390 0.00001 0.00000 -0.00208 -0.00209 -0.00599 D53 0.01440 0.00000 0.00000 -0.00083 -0.00082 0.01357 D54 3.13908 0.00000 0.00000 -0.00170 -0.00170 3.13738 D55 -3.12561 0.00001 0.00000 -0.00202 -0.00202 -3.12764 D56 -0.00093 0.00001 0.00000 -0.00290 -0.00290 -0.00383 D57 -0.00799 0.00000 0.00000 0.00055 0.00055 -0.00744 D58 3.13634 0.00000 0.00000 0.00045 0.00045 3.13679 D59 -3.13719 0.00000 0.00000 0.00059 0.00059 -3.13660 D60 0.00714 0.00000 0.00000 0.00049 0.00049 0.00762 D61 -0.00506 0.00000 0.00000 0.00026 0.00026 -0.00479 D62 3.13380 0.00000 0.00000 0.00036 0.00036 3.13416 D63 -3.12963 0.00000 0.00000 0.00114 0.00114 -3.12848 D64 0.00923 0.00000 0.00000 0.00124 0.00124 0.01047 D65 3.12954 -0.00001 0.00000 -0.00099 -0.00099 3.12856 D66 -0.00913 -0.00001 0.00000 0.00143 0.00143 -0.00770 D67 -0.00315 0.00000 0.00000 0.00049 0.00049 -0.00266 D68 3.14136 -0.00001 0.00000 0.00290 0.00291 -3.13891 D69 3.14043 0.00001 0.00000 0.00171 0.00171 -3.14105 D70 -0.00017 0.00000 0.00000 0.00414 0.00414 0.00398 D71 -0.01008 0.00000 0.00000 0.00021 0.00021 -0.00987 D72 3.13250 0.00000 0.00000 0.00265 0.00265 3.13515 D73 0.01230 0.00000 0.00000 -0.00083 -0.00082 0.01148 D74 3.14042 0.00001 0.00000 -0.00057 -0.00057 3.13985 D75 -3.13224 0.00001 0.00000 -0.00326 -0.00326 -3.13549 D76 -0.00411 0.00001 0.00000 -0.00300 -0.00300 -0.00712 D77 0.01436 0.00000 0.00000 -0.00060 -0.00059 0.01377 D78 3.14112 0.00000 0.00000 -0.00103 -0.00103 3.14009 D79 -3.12824 0.00001 0.00000 -0.00305 -0.00305 -3.13128 D80 -0.00147 0.00001 0.00000 -0.00349 -0.00349 -0.00496 D81 -0.00810 0.00000 0.00000 0.00045 0.00044 -0.00765 D82 3.13469 0.00000 0.00000 0.00030 0.00030 3.13499 D83 -3.13613 0.00000 0.00000 0.00019 0.00019 -3.13594 D84 0.00666 0.00000 0.00000 0.00004 0.00004 0.00670 D85 -0.00523 0.00000 0.00000 0.00026 0.00026 -0.00497 D86 3.13517 0.00000 0.00000 0.00041 0.00040 3.13558 D87 -3.13189 0.00000 0.00000 0.00070 0.00070 -3.13119 D88 0.00851 0.00000 0.00000 0.00084 0.00084 0.00936 D89 -3.14045 -0.00001 0.00000 0.00214 0.00212 -3.13833 D90 0.00232 -0.00001 0.00000 0.00002 0.00002 0.00233 D91 3.13912 0.00001 -0.00001 -0.00514 -0.00512 3.13400 D92 0.04986 0.00000 0.00000 0.02519 0.02513 0.07499 D93 -0.00364 0.00002 -0.00001 -0.00305 -0.00304 -0.00668 D94 -3.09289 0.00001 0.00000 0.02728 0.02720 -3.06569 D95 -3.14028 0.00000 -0.00001 -0.00387 -0.00389 3.13901 D96 -0.00204 0.00001 -0.00001 -0.00502 -0.00503 -0.00707 D97 -0.00050 0.00001 -0.00001 -0.00097 -0.00098 -0.00148 D98 3.13775 0.00001 -0.00001 -0.00211 -0.00212 3.13563 D99 -0.00013 0.00000 0.00000 0.00314 0.00315 0.00302 D100 -3.13892 0.00000 0.00000 -0.00137 -0.00137 -3.14029 D101 0.00028 0.00001 0.00000 0.00333 0.00333 0.00361 D102 -3.13396 -0.00001 0.00002 0.01454 0.01456 -3.11940 D103 3.13922 0.00001 0.00000 0.00761 0.00762 -3.13635 D104 0.00497 -0.00001 0.00002 0.01882 0.01885 0.02382 D105 0.00048 -0.00002 0.00001 -0.00190 -0.00188 -0.00140 D106 -3.13585 -0.00002 0.00001 -0.00010 -0.00010 -3.13595 D107 0.00324 -0.00001 0.00001 0.00460 0.00460 0.00784 D108 3.09171 0.00000 0.00000 -0.02644 -0.02651 3.06520 D109 3.13984 -0.00001 0.00001 0.00289 0.00291 -3.14043 D110 -0.05487 0.00000 0.00000 -0.02815 -0.02820 -0.08307 D111 3.13486 0.00001 0.00000 0.01518 0.01517 -3.13315 D112 -0.00671 0.00001 0.00000 0.01322 0.01322 0.00651 D113 -0.00654 0.00002 -0.00001 0.01529 0.01528 0.00874 D114 3.13508 0.00001 0.00000 0.01333 0.01333 -3.13478 D115 -3.14107 0.00000 0.00000 -0.00067 -0.00066 3.14146 D116 -0.00056 0.00000 0.00000 0.00167 0.00167 0.00112 D117 0.00035 -0.00001 0.00001 -0.00077 -0.00076 -0.00041 D118 3.14086 0.00000 0.00000 0.00158 0.00158 -3.14075 D119 3.14115 0.00000 0.00000 -0.00035 -0.00035 3.14080 D120 -0.00087 0.00000 0.00000 0.00187 0.00188 0.00101 D121 -0.00029 0.00001 -0.00001 -0.00026 -0.00027 -0.00056 D122 3.14088 0.00000 0.00000 0.00196 0.00196 -3.14034 D123 0.00103 0.00000 0.00000 -0.00180 -0.00180 -0.00077 D124 -3.14087 0.00000 0.00000 -0.00205 -0.00205 3.14026 D125 -3.14117 0.00000 0.00000 -0.00137 -0.00137 3.14064 D126 0.00011 0.00000 0.00000 -0.00162 -0.00162 -0.00151 D127 -0.00028 0.00000 0.00000 0.00149 0.00148 0.00120 D128 -3.14079 0.00000 0.00000 -0.00085 -0.00085 3.14154 D129 3.14069 0.00000 0.00000 0.00192 0.00192 -3.14057 D130 0.00018 0.00000 0.00000 -0.00042 -0.00041 -0.00023 D131 -3.14119 0.00000 0.00000 0.00012 0.00012 -3.14107 D132 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00002 D133 0.00075 0.00000 0.00000 0.00039 0.00040 0.00115 D134 -3.14091 0.00000 0.00000 -0.00007 -0.00007 -3.14098 D135 0.00012 0.00000 0.00001 0.00117 0.00117 0.00129 D136 -3.14103 0.00000 0.00000 -0.00117 -0.00117 3.14099 D137 3.14145 0.00000 0.00000 0.00096 0.00097 -3.14077 D138 0.00030 0.00000 0.00000 -0.00138 -0.00137 -0.00107 D139 3.14134 0.00002 -0.00001 0.00238 0.00237 -3.13948 D140 -0.00028 0.00002 -0.00002 0.00415 0.00413 0.00384 D141 3.14156 -0.00001 0.00001 -0.00310 -0.00310 3.13846 D142 -0.00725 0.00000 -0.00001 -0.01411 -0.01412 -0.02137 D143 0.00000 -0.00002 0.00001 -0.00488 -0.00487 -0.00487 D144 3.13437 0.00000 -0.00001 -0.01589 -0.01589 3.11848 D145 3.14157 0.00000 0.00000 0.00035 0.00035 -3.14126 D146 0.00007 0.00000 0.00000 0.00053 0.00053 0.00061 D147 -0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00021 D148 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.716889 0.001800 NO RMS Displacement 0.113889 0.001200 NO Predicted change in Energy=-1.344667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468933 -0.203398 -0.018735 2 6 0 2.103952 0.923989 0.528303 3 6 0 2.284463 -1.220394 -0.542492 4 6 0 3.485369 1.035533 0.550124 5 1 0 1.524477 1.721541 0.981256 6 6 0 3.664735 -1.110431 -0.533532 7 1 0 1.816488 -2.094756 -0.976818 8 6 0 4.297061 0.021108 0.013596 9 1 0 3.942981 1.911084 0.992343 10 1 0 4.264973 -1.904538 -0.959114 11 7 0 5.699825 0.136488 0.026470 12 6 0 6.322701 1.414928 -0.087004 13 6 0 7.364632 1.771251 0.777970 14 6 0 5.910139 2.323690 -1.069866 15 6 0 7.982101 3.013279 0.657781 16 1 0 7.689304 1.071424 1.538564 17 6 0 6.522736 3.569279 -1.174394 18 1 0 5.111035 2.050743 -1.748825 19 6 0 7.562993 3.920548 -0.314505 20 1 0 8.786697 3.275916 1.335544 21 1 0 6.195734 4.261230 -1.942606 22 1 0 8.042573 4.888393 -0.402814 23 6 0 6.525723 -1.020390 0.152022 24 6 0 7.640891 -1.183165 -0.679049 25 6 0 6.240758 -1.998919 1.112802 26 6 0 8.456224 -2.303938 -0.546906 27 1 0 7.867876 -0.428527 -1.422357 28 6 0 7.052302 -3.123855 1.228533 29 1 0 5.382800 -1.875623 1.762741 30 6 0 8.165126 -3.282130 0.402977 31 1 0 9.315451 -2.417548 -1.198437 32 1 0 6.820719 -3.872757 1.977707 33 1 0 8.797744 -4.156712 0.499912 34 6 0 0.020619 -0.348983 -0.056310 35 6 0 -1.925766 -1.134813 -0.278114 36 6 0 -2.123271 0.182506 0.088008 37 6 0 -5.490377 -0.735123 -0.180412 38 6 0 -7.653076 -1.369987 -0.363094 39 6 0 -7.623089 -0.011765 0.001722 40 1 0 -8.543700 -1.954317 -0.524495 41 6 0 -4.062032 -0.612152 -0.139530 42 6 0 -8.627229 0.953380 0.254940 43 1 0 -8.271703 1.944423 0.522562 44 6 0 -9.994675 0.817781 0.210494 45 6 0 -10.826621 1.937369 0.505769 46 6 0 -10.649596 -0.401037 -0.119840 47 7 0 -11.490480 2.854055 0.746385 48 7 0 -11.169489 -1.399009 -0.389463 49 7 0 -0.621853 -1.478445 -0.374032 50 7 0 -3.426501 0.523777 0.179947 51 6 0 -6.335223 -1.817018 -0.476683 52 1 0 -6.022759 -2.814801 -0.743007 53 7 0 -0.856264 0.695097 0.239789 54 1 0 -0.598803 1.645955 0.443704 55 7 0 -3.188050 -1.655857 -0.424008 56 1 0 -3.442463 -2.599464 -0.668257 57 7 0 -6.280647 0.333318 0.103020 58 1 0 -5.908216 1.239514 0.348190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2983050 0.0235838 0.0221556 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.1919343781 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.76D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000188 -0.000596 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61122607 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210288 0.000464165 0.000222379 2 6 -0.000578896 -0.000497732 -0.000077855 3 6 0.000632220 -0.000238182 -0.000401905 4 6 0.000161946 0.000008276 -0.000087040 5 1 -0.000076785 0.000078669 0.000023896 6 6 -0.000173926 -0.000036899 0.000074154 7 1 -0.000316130 0.000112701 0.000149532 8 6 -0.000816651 0.000186321 0.000066104 9 1 0.000080807 -0.000121137 0.000077830 10 1 0.000050733 0.000070650 -0.000039785 11 7 0.001320113 -0.000119741 -0.000079437 12 6 -0.000235350 -0.000217235 -0.000004262 13 6 0.000140155 0.000051948 -0.000050917 14 6 0.000013950 0.000226920 -0.000094469 15 6 -0.000068463 0.000001123 -0.000001365 16 1 -0.000100447 -0.000031837 0.000026144 17 6 0.000033864 -0.000108448 -0.000036749 18 1 0.000061177 -0.000107156 0.000011782 19 6 0.000007393 0.000017666 0.000032503 20 1 0.000012328 -0.000034275 -0.000047716 21 1 -0.000051419 -0.000004056 0.000059906 22 1 -0.000012452 -0.000032420 0.000003676 23 6 -0.000564707 0.000352766 -0.000049742 24 6 0.000274815 -0.000095528 0.000120844 25 6 0.000073034 -0.000241055 0.000002257 26 6 -0.000179975 0.000083173 0.000028898 27 1 -0.000116626 0.000040118 -0.000078899 28 6 0.000056622 0.000064474 0.000067798 29 1 0.000086452 0.000054809 0.000050252 30 6 -0.000012214 -0.000051184 0.000006436 31 1 0.000010156 0.000056083 0.000038108 32 1 -0.000050351 -0.000005469 -0.000043351 33 1 -0.000005229 0.000046691 -0.000010157 34 6 0.000201275 0.000682877 0.000241529 35 6 0.000447949 -0.000434748 -0.000165805 36 6 -0.000165115 0.000124034 0.000223802 37 6 0.000488217 -0.000441432 -0.000098706 38 6 0.000264752 -0.000251982 -0.000180955 39 6 -0.000130592 0.000075518 0.000134246 40 1 0.000020733 0.000082551 0.000005795 41 6 0.000070917 -0.000798493 0.000531956 42 6 0.000173549 -0.000142320 -0.000053620 43 1 0.000044239 -0.000023406 0.000010384 44 6 -0.000525294 0.000253747 0.000084676 45 6 0.000316600 0.000056432 -0.000076431 46 6 -0.000195866 -0.000104764 0.000030497 47 7 -0.000025918 -0.000147995 0.000007229 48 7 0.000214095 0.000065087 -0.000012916 49 7 -0.000665559 -0.000373556 0.000153512 50 7 0.000106909 0.000430843 -0.000431623 51 6 -0.000260624 0.000315335 0.000197994 52 1 0.000007573 -0.000004405 -0.000007590 53 7 0.000701754 -0.000490495 -0.000259733 54 1 -0.000073294 0.000504553 0.000122783 55 7 -0.000290626 0.000541778 -0.000086356 56 1 0.000049976 -0.000065068 -0.000318119 57 7 -0.000555544 0.000225916 -0.000036808 58 1 0.000334041 -0.000054208 0.000025410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320113 RMS 0.000259658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685117 RMS 0.000138520 Search for a local minimum. Step number 31 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 ITU= 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00001 0.00044 0.00169 0.00416 0.01416 Eigenvalues --- 0.01445 0.01555 0.01754 0.01811 0.01828 Eigenvalues --- 0.01854 0.01858 0.01877 0.01896 0.01910 Eigenvalues --- 0.01920 0.01926 0.02012 0.02031 0.02034 Eigenvalues --- 0.02061 0.02089 0.02092 0.02094 0.02104 Eigenvalues --- 0.02106 0.02121 0.02132 0.02139 0.02142 Eigenvalues --- 0.02146 0.02151 0.02152 0.02159 0.02165 Eigenvalues --- 0.02171 0.02172 0.02172 0.02181 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02192 0.02199 Eigenvalues --- 0.02207 0.02243 0.02370 0.02424 0.02426 Eigenvalues --- 0.02939 0.04095 0.04482 0.04909 0.04919 Eigenvalues --- 0.05794 0.08449 0.12227 0.12844 0.15620 Eigenvalues --- 0.15853 0.15937 0.15975 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16019 Eigenvalues --- 0.16074 0.16877 0.19537 0.20843 0.21374 Eigenvalues --- 0.21899 0.21993 0.22003 0.22051 0.22145 Eigenvalues --- 0.22860 0.22989 0.23104 0.23489 0.23522 Eigenvalues --- 0.23687 0.24021 0.24306 0.24376 0.24624 Eigenvalues --- 0.24750 0.24983 0.24991 0.25007 0.25014 Eigenvalues --- 0.25104 0.25562 0.26549 0.30069 0.33100 Eigenvalues --- 0.35249 0.35473 0.35479 0.35483 0.35484 Eigenvalues --- 0.35535 0.35556 0.35580 0.35595 0.35605 Eigenvalues --- 0.35614 0.35625 0.35693 0.35725 0.35736 Eigenvalues --- 0.36136 0.36412 0.37680 0.38963 0.39523 Eigenvalues --- 0.40018 0.40898 0.41298 0.41480 0.41534 Eigenvalues --- 0.41683 0.41858 0.41982 0.42084 0.42155 Eigenvalues --- 0.42243 0.42281 0.42858 0.43177 0.43797 Eigenvalues --- 0.44394 0.45083 0.45249 0.45554 0.45815 Eigenvalues --- 0.45879 0.45997 0.46133 0.46181 0.46529 Eigenvalues --- 0.46613 0.46630 0.46755 0.46781 0.47089 Eigenvalues --- 0.47107 0.47992 0.49008 0.49537 0.50382 Eigenvalues --- 0.51999 0.53105 0.53843 0.54483 0.61741 Eigenvalues --- 0.70416 1.23298 1.30040 Eigenvalue 1 is 7.51D-06 Eigenvector: D10 D9 D12 D11 D110 1 -0.46271 -0.45646 -0.45546 -0.44920 0.18395 D108 D94 D92 D40 D2 1 0.17015 -0.16399 -0.15843 -0.07549 -0.07464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.52378018D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.05450 0.94550 Iteration 1 RMS(Cart)= 0.04358217 RMS(Int)= 0.00046154 Iteration 2 RMS(Cart)= 0.00079013 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 -0.00057 -0.00123 -0.00047 -0.00170 2.65301 R2 2.65484 0.00017 0.00158 -0.00052 0.00106 2.65590 R3 2.75163 -0.00056 -0.00068 -0.00044 -0.00111 2.75051 R4 2.61932 0.00023 0.00119 0.00031 0.00150 2.62082 R5 2.05020 0.00011 0.00012 -0.00001 0.00011 2.05031 R6 2.61665 -0.00023 -0.00088 0.00025 -0.00063 2.61602 R7 2.04593 -0.00001 -0.00019 0.00000 -0.00019 2.04574 R8 2.65624 -0.00007 -0.00218 -0.00066 -0.00284 2.65340 R9 2.04541 -0.00003 0.00027 0.00008 0.00034 2.04575 R10 2.65879 -0.00003 -0.00104 -0.00044 -0.00148 2.65731 R11 2.04581 -0.00001 0.00037 0.00007 0.00044 2.04625 R12 2.65990 0.00069 0.00514 0.00201 0.00715 2.66705 R13 2.69593 -0.00030 -0.00270 -0.00058 -0.00328 2.69265 R14 2.69658 -0.00047 -0.00318 -0.00149 -0.00468 2.69190 R15 2.64613 -0.00006 0.00063 0.00032 0.00096 2.64709 R16 2.64702 0.00001 0.00064 -0.00005 0.00059 2.64760 R17 2.63096 -0.00006 -0.00026 -0.00036 -0.00062 2.63034 R18 2.04726 0.00001 -0.00004 -0.00007 -0.00011 2.04715 R19 2.63052 -0.00012 -0.00039 0.00004 -0.00034 2.63018 R20 2.04759 -0.00002 -0.00007 -0.00007 -0.00014 2.04744 R21 2.63488 -0.00002 0.00004 0.00001 0.00005 2.63493 R22 2.04904 -0.00003 0.00000 -0.00002 -0.00002 2.04902 R23 2.63543 0.00001 0.00000 -0.00030 -0.00030 2.63513 R24 2.04918 -0.00003 -0.00004 -0.00001 -0.00004 2.04913 R25 2.04799 -0.00004 -0.00011 -0.00003 -0.00014 2.04785 R26 2.64614 -0.00005 0.00084 0.00045 0.00129 2.64743 R27 2.64685 0.00012 0.00059 0.00033 0.00092 2.64776 R28 2.63097 -0.00017 -0.00055 -0.00041 -0.00096 2.63001 R29 2.04711 0.00006 0.00007 -0.00015 -0.00008 2.04703 R30 2.63037 -0.00008 -0.00028 0.00001 -0.00027 2.63010 R31 2.04729 -0.00003 -0.00007 -0.00018 -0.00026 2.04704 R32 2.63471 0.00000 0.00030 -0.00009 0.00021 2.63492 R33 2.04900 -0.00002 0.00002 -0.00001 0.00001 2.04901 R34 2.63545 -0.00004 -0.00019 -0.00024 -0.00043 2.63502 R35 2.04906 -0.00001 0.00000 0.00000 -0.00001 2.04906 R36 2.04798 -0.00004 -0.00015 -0.00005 -0.00019 2.04778 R37 2.52786 0.00049 0.00156 -0.00058 0.00099 2.52885 R38 2.63663 -0.00044 -0.00142 -0.00023 -0.00168 2.63495 R39 2.61055 0.00026 0.00050 -0.00006 0.00045 2.61099 R40 2.55461 -0.00055 -0.00193 0.00047 -0.00143 2.55318 R41 2.59528 0.00000 0.00038 -0.00002 0.00037 2.59565 R42 2.55171 -0.00013 -0.00039 0.00009 -0.00031 2.55140 R43 2.59870 0.00019 0.00024 -0.00027 -0.00005 2.59865 R44 2.71027 -0.00016 -0.00012 -0.00002 -0.00014 2.71012 R45 2.65373 -0.00013 -0.00031 -0.00070 -0.00100 2.65273 R46 2.56782 0.00020 0.00079 0.00025 0.00105 2.56887 R47 2.65825 0.00011 0.00039 -0.00017 0.00022 2.65846 R48 2.03591 -0.00006 -0.00007 -0.00032 -0.00039 2.03553 R49 2.63850 -0.00014 -0.00038 0.00016 -0.00022 2.63828 R50 2.67509 -0.00003 0.00002 0.00075 0.00077 2.67587 R51 2.62631 -0.00003 -0.00052 -0.00073 -0.00125 2.62506 R52 2.53273 0.00031 0.00097 0.00020 0.00118 2.53390 R53 2.62807 -0.00041 -0.00139 -0.00119 -0.00257 2.62550 R54 2.05293 0.00000 0.00006 -0.00012 -0.00007 2.05287 R55 2.59813 0.00020 0.00031 -0.00007 0.00024 2.59837 R56 2.69430 -0.00025 -0.00076 0.00027 -0.00049 2.69381 R57 2.68817 0.00002 0.00012 -0.00009 0.00004 2.68821 R58 2.18663 -0.00010 -0.00007 -0.00114 -0.00121 2.18543 R59 2.18665 -0.00015 -0.00013 -0.00079 -0.00092 2.18573 R60 2.03892 0.00001 0.00003 0.00010 0.00013 2.03905 R61 1.90103 0.00048 0.00069 0.00054 0.00123 1.90226 R62 1.90364 0.00012 0.00028 -0.00003 0.00025 1.90389 R63 1.90853 0.00008 0.00030 -0.00004 0.00026 1.90879 A1 2.05298 0.00022 0.00142 0.00104 0.00246 2.05544 A2 2.14112 -0.00008 0.00114 -0.00133 -0.00018 2.14093 A3 2.08909 -0.00014 -0.00256 0.00028 -0.00229 2.08680 A4 2.11908 -0.00014 -0.00103 -0.00065 -0.00167 2.11741 A5 2.10725 0.00005 0.00192 -0.00084 0.00109 2.10833 A6 2.05623 0.00009 -0.00067 0.00109 0.00042 2.05665 A7 2.11619 -0.00005 -0.00098 -0.00057 -0.00154 2.11464 A8 2.07518 -0.00034 -0.00303 0.00083 -0.00220 2.07298 A9 2.09163 0.00039 0.00407 -0.00030 0.00378 2.09541 A10 2.10765 -0.00001 -0.00092 -0.00032 -0.00124 2.10640 A11 2.08620 0.00011 0.00213 -0.00012 0.00202 2.08822 A12 2.08931 -0.00010 -0.00121 0.00042 -0.00079 2.08852 A13 2.11108 -0.00009 -0.00095 -0.00041 -0.00136 2.10972 A14 2.08505 0.00011 0.00236 0.00053 0.00289 2.08794 A15 2.08704 -0.00003 -0.00141 -0.00012 -0.00153 2.08551 A16 2.05932 0.00007 0.00250 0.00085 0.00336 2.06267 A17 2.10929 0.00010 0.00026 -0.00079 -0.00053 2.10876 A18 2.11458 -0.00017 -0.00276 -0.00007 -0.00283 2.11175 A19 2.10348 -0.00006 -0.00330 -0.00291 -0.00620 2.09728 A20 2.10732 0.00004 -0.00467 -0.00015 -0.00481 2.10252 A21 2.07238 0.00002 0.00793 0.00306 0.01100 2.08338 A22 2.09876 -0.00002 0.00219 0.00025 0.00244 2.10121 A23 2.10435 -0.00001 -0.00140 0.00035 -0.00105 2.10330 A24 2.08003 0.00003 -0.00078 -0.00058 -0.00136 2.07866 A25 2.09867 -0.00002 0.00006 0.00033 0.00039 2.09905 A26 2.08552 -0.00007 -0.00010 0.00033 0.00023 2.08575 A27 2.09899 0.00009 0.00004 -0.00065 -0.00061 2.09838 A28 2.09856 -0.00001 0.00043 0.00018 0.00061 2.09917 A29 2.08687 -0.00010 -0.00072 0.00059 -0.00012 2.08674 A30 2.09776 0.00010 0.00028 -0.00077 -0.00049 2.09727 A31 2.10293 0.00000 0.00056 0.00016 0.00072 2.10365 A32 2.08429 -0.00001 -0.00041 -0.00015 -0.00055 2.08373 A33 2.09590 0.00001 -0.00015 -0.00002 -0.00017 2.09573 A34 2.10290 -0.00001 0.00025 0.00029 0.00053 2.10343 A35 2.08458 -0.00002 -0.00038 -0.00031 -0.00069 2.08389 A36 2.09557 0.00002 0.00015 0.00002 0.00017 2.09574 A37 2.08319 0.00000 -0.00054 -0.00037 -0.00091 2.08229 A38 2.10007 0.00000 0.00021 0.00018 0.00039 2.10046 A39 2.09992 0.00000 0.00033 0.00020 0.00052 2.10044 A40 2.09781 -0.00017 0.00176 0.00025 0.00201 2.09982 A41 2.10481 0.00022 -0.00063 0.00067 0.00004 2.10485 A42 2.08052 -0.00006 -0.00111 -0.00090 -0.00201 2.07850 A43 2.09859 0.00000 0.00010 0.00055 0.00065 2.09924 A44 2.08648 -0.00009 -0.00079 0.00056 -0.00023 2.08625 A45 2.09810 0.00009 0.00071 -0.00111 -0.00040 2.09769 A46 2.09790 0.00004 0.00079 0.00010 0.00089 2.09878 A47 2.08648 -0.00003 -0.00009 0.00050 0.00041 2.08689 A48 2.09881 -0.00001 -0.00070 -0.00060 -0.00129 2.09751 A49 2.10271 0.00007 0.00078 0.00030 0.00108 2.10380 A50 2.08448 -0.00006 -0.00071 -0.00030 -0.00101 2.08346 A51 2.09592 -0.00001 -0.00007 -0.00001 -0.00008 2.09584 A52 2.10334 -0.00004 0.00013 0.00064 0.00077 2.10411 A53 2.08416 -0.00001 -0.00036 -0.00064 -0.00100 2.08316 A54 2.09558 0.00004 0.00024 -0.00001 0.00022 2.09581 A55 2.08320 -0.00002 -0.00070 -0.00069 -0.00139 2.08181 A56 2.10047 -0.00001 -0.00001 0.00045 0.00045 2.10092 A57 2.09951 0.00003 0.00071 0.00024 0.00095 2.10046 A58 2.17520 -0.00011 -0.00214 0.00040 -0.00173 2.17347 A59 2.14698 -0.00006 0.00263 -0.00088 0.00177 2.14875 A60 1.96101 0.00016 -0.00049 0.00049 -0.00004 1.96097 A61 1.98133 -0.00006 -0.00011 0.00046 0.00035 1.98168 A62 1.83230 0.00004 -0.00023 -0.00046 -0.00069 1.83161 A63 2.46955 0.00001 0.00034 0.00001 0.00033 2.46989 A64 1.97908 -0.00011 0.00002 0.00027 0.00030 1.97939 A65 1.82655 0.00012 -0.00008 -0.00045 -0.00055 1.82599 A66 2.47754 -0.00001 0.00006 0.00016 0.00024 2.47778 A67 2.30666 0.00045 0.00299 0.00087 0.00386 2.31052 A68 2.10115 -0.00034 -0.00262 -0.00096 -0.00359 2.09756 A69 1.87538 -0.00011 -0.00037 0.00009 -0.00027 1.87510 A70 2.18973 -0.00009 -0.00052 0.00051 -0.00002 2.18971 A71 1.88611 0.00006 0.00018 -0.00042 -0.00024 1.88587 A72 2.20735 0.00003 0.00034 -0.00009 0.00025 2.20760 A73 2.33170 0.00019 0.00064 -0.00087 -0.00023 2.33147 A74 1.85380 -0.00012 -0.00030 0.00046 0.00016 1.85396 A75 2.09769 -0.00007 -0.00034 0.00041 0.00007 2.09776 A76 2.15521 -0.00034 -0.00242 -0.00126 -0.00369 2.15152 A77 2.15999 0.00024 0.00220 0.00105 0.00324 2.16323 A78 1.96798 0.00010 0.00022 0.00021 0.00045 1.96843 A79 2.01961 -0.00014 -0.00092 0.00022 -0.00070 2.01891 A80 2.25555 0.00018 0.00089 0.00094 0.00183 2.25738 A81 2.00803 -0.00004 0.00003 -0.00116 -0.00113 2.00690 A82 2.09003 -0.00003 0.00006 -0.00033 -0.00027 2.08976 A83 2.15306 -0.00021 -0.00159 0.00130 -0.00030 2.15277 A84 2.04009 0.00023 0.00153 -0.00096 0.00057 2.04066 A85 1.80470 -0.00002 0.00044 -0.00065 -0.00020 1.80450 A86 1.80002 -0.00004 -0.00022 -0.00045 -0.00068 1.79934 A87 1.87970 0.00010 0.00021 0.00014 0.00035 1.88005 A88 2.20224 -0.00006 -0.00012 -0.00019 -0.00031 2.20193 A89 2.20124 -0.00004 -0.00009 0.00004 -0.00005 2.20120 A90 1.85115 -0.00020 0.00026 0.00013 0.00045 1.85160 A91 2.20121 0.00030 0.00390 -0.00318 0.00087 2.20208 A92 2.22748 -0.00009 -0.00227 -0.00002 -0.00212 2.22537 A93 1.84539 0.00001 0.00022 0.00041 0.00062 1.84601 A94 2.23098 -0.00008 -0.00050 -0.00006 -0.00062 2.23036 A95 2.20665 0.00007 0.00040 -0.00018 0.00017 2.20682 A96 1.92979 0.00008 0.00028 -0.00028 0.00000 1.92979 A97 2.14324 -0.00035 -0.00337 -0.00082 -0.00419 2.13904 A98 2.21016 0.00027 0.00309 0.00110 0.00419 2.21435 A99 3.12955 0.00023 0.00225 -0.00492 -0.00267 3.12688 A100 3.12916 -0.00036 -0.00426 0.00296 -0.00130 3.12786 A101 3.14182 0.00006 0.00114 -0.00156 -0.00042 3.14140 A102 3.14042 0.00005 0.00077 -0.00122 -0.00045 3.13997 D1 0.00268 0.00003 -0.00246 0.00462 0.00216 0.00484 D2 -3.09980 0.00000 -0.00983 0.01671 0.00689 -3.09291 D3 -3.14130 0.00003 -0.00289 0.00305 0.00016 -3.14114 D4 0.03940 0.00000 -0.01025 0.01514 0.00489 0.04429 D5 -0.01183 0.00003 0.00437 -0.00498 -0.00061 -0.01244 D6 -3.13260 -0.00004 0.00044 -0.00301 -0.00258 -3.13518 D7 3.13208 0.00003 0.00478 -0.00346 0.00132 3.13340 D8 0.01131 -0.00004 0.00084 -0.00149 -0.00065 0.01066 D9 -2.95341 -0.00002 -0.06712 0.10576 0.03863 -2.91478 D10 0.18921 0.00001 -0.06932 0.10671 0.03740 0.22661 D11 0.18575 -0.00002 -0.06755 0.10416 0.03660 0.22236 D12 -2.95482 0.00001 -0.06975 0.10511 0.03537 -2.91945 D13 0.00772 -0.00006 -0.00121 -0.00050 -0.00171 0.00600 D14 -3.12591 0.00003 -0.00153 0.00213 0.00059 -3.12532 D15 3.11130 -0.00003 0.00599 -0.01229 -0.00630 3.10501 D16 -0.02232 0.00006 0.00567 -0.00967 -0.00399 -0.02631 D17 0.01069 -0.00007 -0.00264 0.00124 -0.00140 0.00929 D18 -3.12463 0.00000 -0.00343 0.00231 -0.00112 -3.12575 D19 3.13127 0.00000 0.00126 -0.00073 0.00052 3.13179 D20 -0.00406 0.00006 0.00047 0.00033 0.00080 -0.00325 D21 -0.00895 0.00002 0.00299 -0.00331 -0.00032 -0.00927 D22 3.13395 0.00003 0.00308 -0.00160 0.00148 3.13543 D23 3.12467 -0.00007 0.00333 -0.00595 -0.00262 3.12205 D24 -0.01562 -0.00006 0.00342 -0.00424 -0.00082 -0.01643 D25 -0.00013 0.00004 -0.00110 0.00295 0.00185 0.00172 D26 3.14015 0.00003 -0.00119 0.00123 0.00005 3.14020 D27 3.13518 -0.00002 -0.00030 0.00188 0.00158 3.13677 D28 -0.00772 -0.00003 -0.00039 0.00017 -0.00022 -0.00794 D29 -0.56477 -0.00023 -0.04742 -0.01368 -0.06108 -0.62585 D30 2.57762 -0.00024 -0.05825 -0.00827 -0.06653 2.51109 D31 2.57817 -0.00022 -0.04733 -0.01192 -0.05923 2.51894 D32 -0.56262 -0.00022 -0.05816 -0.00651 -0.06468 -0.62730 D33 2.32999 -0.00001 0.01656 0.00332 0.01989 2.34987 D34 -0.82175 -0.00005 0.01834 0.00579 0.02414 -0.79762 D35 -0.81239 -0.00001 0.02725 -0.00198 0.02526 -0.78712 D36 2.31906 -0.00005 0.02903 0.00049 0.02952 2.34857 D37 2.34926 0.00002 0.02599 0.01211 0.03810 2.38736 D38 -0.80285 -0.00007 0.02740 0.01465 0.04206 -0.76079 D39 -0.79154 0.00001 0.01528 0.01743 0.03270 -0.75884 D40 2.33953 -0.00007 0.01669 0.01997 0.03666 2.37619 D41 3.12946 -0.00003 0.00152 0.00091 0.00243 3.13189 D42 -0.00762 -0.00005 0.00035 0.00095 0.00130 -0.00631 D43 -0.00213 0.00001 -0.00023 -0.00153 -0.00177 -0.00389 D44 -3.13920 -0.00001 -0.00140 -0.00149 -0.00289 3.14109 D45 -3.14159 0.00002 -0.00230 -0.00153 -0.00383 3.13777 D46 -0.00038 0.00000 -0.00343 -0.00163 -0.00506 -0.00544 D47 -0.01003 -0.00002 -0.00053 0.00092 0.00039 -0.00964 D48 3.13118 -0.00004 -0.00166 0.00082 -0.00084 3.13034 D49 0.01091 0.00001 0.00076 0.00106 0.00182 0.01273 D50 3.14015 0.00002 0.00080 0.00008 0.00088 3.14104 D51 -3.13524 0.00003 0.00194 0.00102 0.00295 -3.13228 D52 -0.00599 0.00004 0.00197 0.00005 0.00202 -0.00397 D53 0.01357 0.00001 0.00078 0.00018 0.00096 0.01453 D54 3.13738 0.00003 0.00161 -0.00026 0.00136 3.13873 D55 -3.12764 0.00003 0.00191 0.00028 0.00220 -3.12544 D56 -0.00383 0.00005 0.00275 -0.00015 0.00260 -0.00124 D57 -0.00744 -0.00001 -0.00052 0.00006 -0.00047 -0.00791 D58 3.13679 0.00000 -0.00043 -0.00044 -0.00087 3.13592 D59 -3.13660 -0.00002 -0.00056 0.00103 0.00048 -3.13613 D60 0.00762 -0.00002 -0.00046 0.00054 0.00008 0.00770 D61 -0.00479 0.00000 -0.00025 -0.00067 -0.00092 -0.00571 D62 3.13416 0.00000 -0.00034 -0.00018 -0.00052 3.13364 D63 -3.12848 -0.00001 -0.00108 -0.00023 -0.00131 -3.12979 D64 0.01047 -0.00002 -0.00118 0.00027 -0.00091 0.00956 D65 3.12856 -0.00006 0.00093 0.00080 0.00173 3.13029 D66 -0.00770 -0.00009 -0.00135 0.00079 -0.00056 -0.00826 D67 -0.00266 0.00002 -0.00046 -0.00172 -0.00218 -0.00484 D68 -3.13891 -0.00001 -0.00275 -0.00172 -0.00447 3.13980 D69 -3.14105 0.00007 -0.00161 -0.00162 -0.00323 3.13891 D70 0.00398 0.00001 -0.00392 -0.00173 -0.00564 -0.00166 D71 -0.00987 -0.00002 -0.00020 0.00091 0.00070 -0.00917 D72 3.13515 -0.00007 -0.00251 0.00080 -0.00171 3.13345 D73 0.01148 0.00000 0.00078 0.00128 0.00205 0.01353 D74 3.13985 0.00002 0.00054 0.00037 0.00091 3.14076 D75 -3.13549 0.00003 0.00308 0.00129 0.00436 -3.13113 D76 -0.00712 0.00004 0.00284 0.00038 0.00322 -0.00390 D77 0.01377 0.00001 0.00056 0.00037 0.00093 0.01470 D78 3.14009 0.00002 0.00098 -0.00038 0.00060 3.14069 D79 -3.13128 0.00006 0.00288 0.00048 0.00336 -3.12792 D80 -0.00496 0.00007 0.00330 -0.00027 0.00303 -0.00193 D81 -0.00765 -0.00001 -0.00042 0.00001 -0.00041 -0.00807 D82 3.13499 0.00001 -0.00028 -0.00044 -0.00073 3.13426 D83 -3.13594 -0.00003 -0.00018 0.00093 0.00075 -3.13519 D84 0.00670 -0.00001 -0.00004 0.00048 0.00044 0.00714 D85 -0.00497 0.00001 -0.00025 -0.00083 -0.00108 -0.00604 D86 3.13558 -0.00001 -0.00038 -0.00038 -0.00076 3.13482 D87 -3.13119 0.00000 -0.00066 -0.00007 -0.00073 -3.13192 D88 0.00936 -0.00002 -0.00080 0.00038 -0.00042 0.00894 D89 -3.13833 0.00005 -0.00201 0.00382 0.00183 -3.13650 D90 0.00233 0.00002 -0.00001 0.00295 0.00295 0.00528 D91 3.13400 0.00000 0.00484 -0.00483 -0.00002 3.13398 D92 0.07499 -0.00002 -0.02376 0.03304 0.00935 0.08434 D93 -0.00668 0.00003 0.00288 -0.00398 -0.00112 -0.00780 D94 -3.06569 0.00001 -0.02572 0.03389 0.00825 -3.05744 D95 3.13901 0.00004 0.00368 0.00077 0.00447 -3.13971 D96 -0.00707 0.00008 0.00475 -0.00152 0.00324 -0.00383 D97 -0.00148 0.00006 0.00093 -0.00070 0.00023 -0.00124 D98 3.13563 0.00010 0.00200 -0.00299 -0.00100 3.13463 D99 0.00302 -0.00006 -0.00298 -0.00085 -0.00383 -0.00081 D100 -3.14029 -0.00009 0.00129 0.00145 0.00274 -3.13755 D101 0.00361 -0.00020 -0.00315 0.00211 -0.00104 0.00257 D102 -3.11940 -0.00012 -0.01377 -0.00773 -0.02149 -3.14089 D103 -3.13635 -0.00017 -0.00720 -0.00006 -0.00728 3.13956 D104 0.02382 -0.00009 -0.01782 -0.00991 -0.02773 -0.00391 D105 -0.00140 0.00011 0.00178 -0.00106 0.00070 -0.00070 D106 -3.13595 0.00005 0.00010 0.00253 0.00264 -3.13331 D107 0.00784 -0.00006 -0.00435 0.00313 -0.00121 0.00663 D108 3.06520 -0.00002 0.02507 -0.03569 -0.01055 3.05465 D109 -3.14043 -0.00001 -0.00275 -0.00028 -0.00305 3.13971 D110 -0.08307 0.00004 0.02666 -0.03910 -0.01238 -0.09546 D111 -3.13315 -0.00010 -0.01435 0.01332 -0.00103 -3.13419 D112 0.00651 0.00009 -0.01250 0.01305 0.00055 0.00706 D113 0.00874 -0.00010 -0.01445 0.01379 -0.00066 0.00808 D114 -3.13478 0.00009 -0.01260 0.01352 0.00092 -3.13385 D115 3.14146 0.00004 0.00063 -0.00101 -0.00038 3.14108 D116 0.00112 0.00000 -0.00158 0.00156 -0.00002 0.00110 D117 -0.00041 0.00004 0.00072 -0.00144 -0.00072 -0.00113 D118 -3.14075 0.00000 -0.00149 0.00114 -0.00035 -3.14110 D119 3.14080 -0.00001 0.00033 0.00126 0.00159 -3.14079 D120 0.00101 -0.00003 -0.00178 -0.00278 -0.00454 -0.00353 D121 -0.00056 -0.00001 0.00025 0.00163 0.00188 0.00132 D122 -3.14034 -0.00002 -0.00186 -0.00241 -0.00426 3.13858 D123 -0.00077 -0.00001 0.00170 -0.00089 0.00081 0.00004 D124 3.14026 0.00002 0.00194 0.00022 0.00216 -3.14076 D125 3.14064 0.00002 0.00130 -0.00088 0.00042 3.14106 D126 -0.00151 0.00005 0.00153 0.00024 0.00177 0.00026 D127 0.00120 -0.00005 -0.00140 0.00073 -0.00068 0.00053 D128 3.14154 -0.00001 0.00081 -0.00185 -0.00104 3.14050 D129 -3.14057 -0.00003 -0.00182 0.00075 -0.00107 3.14154 D130 -0.00023 0.00002 0.00039 -0.00183 -0.00143 -0.00167 D131 -3.14107 0.00001 -0.00011 -0.00010 -0.00021 -3.14128 D132 -0.00002 0.00001 0.00033 -0.00069 -0.00036 -0.00038 D133 0.00115 -0.00002 -0.00037 -0.00133 -0.00171 -0.00056 D134 -3.14098 -0.00002 0.00007 -0.00193 -0.00186 3.14034 D135 0.00129 -0.00002 -0.00111 -0.00117 -0.00228 -0.00099 D136 3.14099 -0.00001 0.00110 0.00306 0.00418 -3.13802 D137 -3.14077 0.00000 -0.00091 -0.00023 -0.00115 3.14126 D138 -0.00107 0.00001 0.00130 0.00400 0.00531 0.00423 D139 -3.13948 -0.00007 -0.00224 0.00226 0.00002 -3.13946 D140 0.00384 -0.00024 -0.00390 0.00249 -0.00140 0.00244 D141 3.13846 0.00012 0.00293 -0.00277 0.00016 3.13863 D142 -0.02137 0.00003 0.01335 0.00689 0.02025 -0.00113 D143 -0.00487 0.00029 0.00460 -0.00301 0.00159 -0.00328 D144 3.11848 0.00020 0.01502 0.00666 0.02167 3.14016 D145 -3.14126 0.00002 -0.00033 0.00054 0.00021 -3.14106 D146 0.00061 0.00000 -0.00050 0.00021 -0.00030 0.00031 D147 -0.00021 0.00002 0.00011 -0.00006 0.00005 -0.00015 D148 -3.14152 0.00000 -0.00007 -0.00039 -0.00045 3.14121 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.200747 0.001800 NO RMS Displacement 0.043545 0.001200 NO Predicted change in Energy=-4.807362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472938 -0.200663 -0.025800 2 6 0 2.106821 0.896595 0.578510 3 6 0 2.286597 -1.189953 -0.604189 4 6 0 3.489036 1.007896 0.601314 5 1 0 1.528263 1.665928 1.079081 6 6 0 3.666482 -1.079649 -0.592237 7 1 0 1.814707 -2.040208 -1.079923 8 6 0 4.297097 0.023265 0.010477 9 1 0 3.949835 1.858033 1.088018 10 1 0 4.269114 -1.849243 -1.058156 11 7 0 5.703739 0.137372 0.025549 12 6 0 6.319705 1.416324 -0.097638 13 6 0 7.374947 1.779158 0.749120 14 6 0 5.883739 2.325019 -1.070854 15 6 0 7.982436 3.024726 0.618924 16 1 0 7.717013 1.081794 1.504250 17 6 0 6.485917 3.574740 -1.183861 18 1 0 5.075106 2.048117 -1.736681 19 6 0 7.539963 3.931468 -0.343490 20 1 0 8.797731 3.291053 1.282291 21 1 0 6.139013 4.265972 -1.943913 22 1 0 8.011646 4.902441 -0.438785 23 6 0 6.520792 -1.020615 0.169329 24 6 0 7.664352 -1.181985 -0.623715 25 6 0 6.198284 -2.008882 1.108742 26 6 0 8.469537 -2.307150 -0.473291 27 1 0 7.919524 -0.423169 -1.353440 28 6 0 6.999901 -3.138931 1.240930 29 1 0 5.320040 -1.888380 1.731305 30 6 0 8.141173 -3.294378 0.455011 31 1 0 9.350761 -2.417548 -1.095333 32 1 0 6.737251 -3.894284 1.973185 33 1 0 8.766327 -4.172628 0.565156 34 6 0 0.025374 -0.346819 -0.067115 35 6 0 -1.918126 -1.133785 -0.306139 36 6 0 -2.119748 0.176679 0.082536 37 6 0 -5.483946 -0.743031 -0.198801 38 6 0 -7.649129 -1.366890 -0.386992 39 6 0 -7.613433 -0.015589 0.002612 40 1 0 -8.542047 -1.944795 -0.557233 41 6 0 -4.055627 -0.620738 -0.157613 42 6 0 -8.614044 0.948229 0.276308 43 1 0 -8.253886 1.932726 0.561203 44 6 0 -9.982411 0.820337 0.233442 45 6 0 -10.807338 1.938481 0.551740 46 6 0 -10.644100 -0.388926 -0.117935 47 7 0 -11.462725 2.855453 0.810725 48 7 0 -11.167947 -1.379502 -0.404557 49 7 0 -0.614014 -1.473449 -0.402807 50 7 0 -3.423767 0.512570 0.180521 51 6 0 -6.333151 -1.816075 -0.511810 52 1 0 -6.024664 -2.810159 -0.796254 53 7 0 -0.854070 0.689433 0.244306 54 1 0 -0.600526 1.640150 0.456813 55 7 0 -3.179344 -1.655375 -0.460874 56 1 0 -3.430850 -2.590853 -0.737759 57 7 0 -6.270220 0.323535 0.104742 58 1 0 -5.890167 1.221652 0.367854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970937 0.0236389 0.0222094 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.3602728136 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.81D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001073 0.000028 0.000062 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61123927 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039626 0.000003842 -0.000009558 2 6 0.000052935 0.000172469 0.000166286 3 6 0.000188563 -0.000034177 -0.000101810 4 6 -0.000111379 0.000081613 -0.000156010 5 1 -0.000269738 -0.000012605 -0.000134665 6 6 -0.000021800 -0.000046770 0.000050048 7 1 -0.000104804 -0.000004623 0.000029314 8 6 0.000408354 -0.000063454 0.000059863 9 1 0.000070427 -0.000050981 0.000021210 10 1 -0.000039550 0.000022876 -0.000008549 11 7 -0.000612722 0.000047424 -0.000040778 12 6 0.000183907 0.000129738 0.000218196 13 6 -0.000004367 -0.000105123 -0.000022780 14 6 0.000041789 0.000022711 -0.000082612 15 6 0.000010662 0.000115756 0.000058566 16 1 -0.000048916 -0.000074089 0.000001490 17 6 0.000012908 -0.000007218 -0.000090874 18 1 -0.000018386 -0.000074636 0.000021540 19 6 0.000006888 -0.000017877 0.000039449 20 1 0.000019379 -0.000011881 -0.000010583 21 1 -0.000012164 0.000016275 0.000013964 22 1 0.000003293 -0.000001852 -0.000002525 23 6 0.000160694 -0.000156370 -0.000207722 24 6 -0.000025682 0.000117456 0.000038839 25 6 0.000103588 0.000007918 0.000066535 26 6 0.000032494 -0.000126810 -0.000040714 27 1 -0.000047188 0.000071849 -0.000008223 28 6 0.000017353 0.000007003 0.000130406 29 1 -0.000026415 0.000035899 -0.000003364 30 6 -0.000013635 0.000043012 -0.000058733 31 1 0.000018544 0.000011732 0.000009366 32 1 -0.000012606 -0.000022549 -0.000017814 33 1 0.000005869 0.000006242 0.000006378 34 6 -0.000264923 -0.000243708 0.000200038 35 6 -0.000142259 -0.000079123 0.000047753 36 6 0.000148829 -0.000118188 0.000054198 37 6 0.000052303 0.000115939 -0.000109988 38 6 0.000223576 0.000038060 -0.000065322 39 6 -0.000620970 0.000117556 -0.000038030 40 1 -0.000113242 -0.000011725 0.000022378 41 6 -0.000080909 0.000255265 0.000279443 42 6 0.000082406 -0.000002459 -0.000032485 43 1 0.000100520 0.000002415 0.000015328 44 6 -0.000148125 -0.000076429 0.000004714 45 6 0.001143401 -0.000797258 -0.000351111 46 6 0.000361037 0.000706028 0.000297471 47 7 -0.000911662 0.000921591 0.000321549 48 7 -0.000305964 -0.000835429 -0.000280310 49 7 -0.000115227 -0.000039720 -0.000324733 50 7 0.000004451 -0.000027641 -0.000241390 51 6 -0.000041720 -0.000200551 0.000065872 52 1 -0.000016238 0.000013647 -0.000003881 53 7 0.000463043 0.000528698 0.000137598 54 1 0.000049901 0.000011358 0.000082382 55 7 -0.000023162 -0.000253826 -0.000149651 56 1 0.000016698 -0.000058054 0.000002125 57 7 0.000174625 -0.000132418 0.000123675 58 1 -0.000044313 0.000063173 0.000008239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143401 RMS 0.000220258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001318758 RMS 0.000137612 Search for a local minimum. Step number 32 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 DE= -1.32D-05 DEPred=-4.81D-05 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.82D-01 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00100 0.00360 0.00449 0.01412 Eigenvalues --- 0.01433 0.01544 0.01752 0.01797 0.01817 Eigenvalues --- 0.01854 0.01860 0.01877 0.01897 0.01908 Eigenvalues --- 0.01918 0.01925 0.01997 0.02031 0.02033 Eigenvalues --- 0.02060 0.02071 0.02091 0.02093 0.02097 Eigenvalues --- 0.02105 0.02111 0.02126 0.02136 0.02142 Eigenvalues --- 0.02146 0.02150 0.02152 0.02160 0.02163 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02191 0.02200 Eigenvalues --- 0.02200 0.02215 0.02287 0.02424 0.02426 Eigenvalues --- 0.02816 0.03731 0.04488 0.04909 0.04919 Eigenvalues --- 0.05884 0.06915 0.08491 0.12819 0.15499 Eigenvalues --- 0.15886 0.15939 0.15974 0.15990 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16018 Eigenvalues --- 0.16082 0.16943 0.18884 0.20271 0.21518 Eigenvalues --- 0.21929 0.21989 0.21995 0.22095 0.22147 Eigenvalues --- 0.22944 0.22979 0.23241 0.23506 0.23634 Eigenvalues --- 0.23669 0.24119 0.24295 0.24406 0.24661 Eigenvalues --- 0.24863 0.24984 0.24991 0.25009 0.25028 Eigenvalues --- 0.25108 0.25638 0.26592 0.30192 0.32613 Eigenvalues --- 0.35249 0.35467 0.35479 0.35483 0.35484 Eigenvalues --- 0.35533 0.35556 0.35582 0.35595 0.35605 Eigenvalues --- 0.35616 0.35633 0.35691 0.35722 0.35733 Eigenvalues --- 0.36135 0.36419 0.37588 0.38671 0.39195 Eigenvalues --- 0.39652 0.40864 0.41285 0.41361 0.41572 Eigenvalues --- 0.41641 0.41811 0.41951 0.42079 0.42132 Eigenvalues --- 0.42238 0.42269 0.42816 0.43249 0.43535 Eigenvalues --- 0.44350 0.44877 0.45120 0.45222 0.45815 Eigenvalues --- 0.45881 0.46000 0.46124 0.46177 0.46488 Eigenvalues --- 0.46532 0.46630 0.46753 0.46772 0.47083 Eigenvalues --- 0.47108 0.47970 0.49033 0.49489 0.49894 Eigenvalues --- 0.52055 0.52970 0.53585 0.54509 0.59479 Eigenvalues --- 0.64937 1.26996 1.30041 Eigenvalue 1 is 2.22D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.45056 0.44591 0.42963 0.42498 -0.20073 D94 D108 D92 D104 D142 1 0.19674 -0.19207 0.17809 0.09281 -0.08216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.59229886D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.03893 0.05608 0.90499 Iteration 1 RMS(Cart)= 0.03923406 RMS(Int)= 0.00034225 Iteration 2 RMS(Cart)= 0.00066191 RMS(Int)= 0.00002601 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65301 -0.00004 0.00046 0.00047 0.00093 2.65394 R2 2.65590 0.00006 0.00049 0.00067 0.00116 2.65706 R3 2.75051 0.00001 0.00042 0.00053 0.00095 2.75146 R4 2.62082 0.00006 -0.00030 -0.00063 -0.00093 2.61989 R5 2.05031 0.00007 0.00001 0.00025 0.00027 2.05057 R6 2.61602 0.00004 -0.00023 -0.00031 -0.00054 2.61548 R7 2.04574 0.00004 0.00000 0.00010 0.00010 2.04584 R8 2.65340 0.00013 0.00064 0.00085 0.00149 2.65489 R9 2.04575 0.00000 -0.00008 0.00003 -0.00004 2.04571 R10 2.65731 0.00012 0.00042 0.00062 0.00105 2.65835 R11 2.04625 -0.00003 -0.00007 -0.00007 -0.00014 2.04611 R12 2.66705 -0.00020 -0.00195 -0.00163 -0.00358 2.66347 R13 2.69265 0.00006 0.00057 0.00092 0.00148 2.69413 R14 2.69190 0.00012 0.00145 0.00083 0.00228 2.69418 R15 2.64709 -0.00008 -0.00031 -0.00019 -0.00050 2.64659 R16 2.64760 -0.00001 0.00005 0.00001 0.00006 2.64766 R17 2.63034 0.00008 0.00034 0.00016 0.00051 2.63085 R18 2.04715 0.00003 0.00007 0.00012 0.00019 2.04733 R19 2.63018 0.00002 -0.00004 0.00000 -0.00004 2.63014 R20 2.04744 0.00002 0.00007 0.00015 0.00022 2.04766 R21 2.63493 0.00004 -0.00001 0.00007 0.00006 2.63499 R22 2.04902 0.00000 0.00002 0.00007 0.00008 2.04910 R23 2.63513 0.00008 0.00029 0.00019 0.00047 2.63560 R24 2.04913 0.00001 0.00001 0.00008 0.00009 2.04922 R25 2.04785 0.00000 0.00003 0.00008 0.00011 2.04796 R26 2.64743 -0.00008 -0.00043 0.00006 -0.00038 2.64705 R27 2.64776 0.00001 -0.00032 0.00010 -0.00021 2.64755 R28 2.63001 0.00009 0.00040 0.00007 0.00047 2.63048 R29 2.04703 0.00004 0.00015 0.00010 0.00025 2.04728 R30 2.63010 0.00001 0.00000 0.00001 0.00000 2.63010 R31 2.04704 0.00002 0.00018 0.00009 0.00026 2.04730 R32 2.63492 0.00001 0.00008 0.00010 0.00019 2.63511 R33 2.04901 0.00001 0.00001 0.00006 0.00007 2.04908 R34 2.63502 0.00006 0.00023 0.00014 0.00037 2.63539 R35 2.04906 0.00001 0.00000 0.00009 0.00009 2.04915 R36 2.04778 0.00000 0.00005 0.00006 0.00011 2.04789 R37 2.52885 0.00017 0.00055 0.00061 0.00117 2.53001 R38 2.63495 -0.00004 0.00025 -0.00019 0.00002 2.63497 R39 2.61099 0.00014 0.00005 0.00054 0.00059 2.61159 R40 2.55318 0.00000 -0.00047 -0.00087 -0.00130 2.55188 R41 2.59565 0.00008 0.00001 0.00054 0.00056 2.59622 R42 2.55140 0.00009 -0.00007 -0.00027 -0.00037 2.55104 R43 2.59865 0.00026 0.00028 0.00094 0.00118 2.59983 R44 2.71012 0.00007 0.00002 0.00068 0.00070 2.71082 R45 2.65273 0.00015 0.00067 0.00120 0.00187 2.65459 R46 2.56887 0.00001 -0.00025 -0.00034 -0.00059 2.56828 R47 2.65846 0.00001 0.00016 0.00077 0.00094 2.65940 R48 2.03553 0.00010 0.00031 0.00049 0.00080 2.03633 R49 2.63828 0.00002 -0.00015 -0.00066 -0.00081 2.63747 R50 2.67587 -0.00028 -0.00073 -0.00096 -0.00168 2.67418 R51 2.62506 0.00017 0.00071 -0.00022 0.00049 2.62555 R52 2.53390 0.00002 -0.00020 0.00047 0.00027 2.53417 R53 2.62550 0.00019 0.00114 0.00004 0.00120 2.62671 R54 2.05287 0.00004 0.00012 0.00034 0.00046 2.05333 R55 2.59837 -0.00013 0.00006 -0.00034 -0.00028 2.59809 R56 2.69381 -0.00004 -0.00026 -0.00059 -0.00084 2.69297 R57 2.68821 0.00008 0.00008 0.00049 0.00057 2.68878 R58 2.18543 0.00132 0.00110 0.00139 0.00248 2.18791 R59 2.18573 0.00092 0.00076 0.00096 0.00172 2.18745 R60 2.03905 -0.00002 -0.00010 -0.00001 -0.00011 2.03894 R61 1.90226 0.00004 -0.00052 -0.00039 -0.00091 1.90135 R62 1.90389 0.00005 0.00003 0.00008 0.00011 1.90400 R63 1.90879 0.00004 0.00004 0.00032 0.00035 1.90915 A1 2.05544 0.00011 -0.00101 0.00015 -0.00086 2.05458 A2 2.14093 -0.00046 0.00127 -0.00159 -0.00032 2.14061 A3 2.08680 0.00035 -0.00026 0.00144 0.00119 2.08799 A4 2.11741 -0.00006 0.00062 -0.00019 0.00045 2.11785 A5 2.10833 -0.00024 0.00079 -0.00213 -0.00132 2.10701 A6 2.05665 0.00030 -0.00105 0.00212 0.00109 2.05774 A7 2.11464 -0.00005 0.00055 -0.00008 0.00047 2.11511 A8 2.07298 -0.00008 -0.00079 -0.00101 -0.00180 2.07118 A9 2.09541 0.00013 0.00027 0.00108 0.00135 2.09675 A10 2.10640 0.00003 0.00031 0.00031 0.00061 2.10702 A11 2.08822 0.00006 0.00010 0.00079 0.00090 2.08911 A12 2.08852 -0.00010 -0.00039 -0.00112 -0.00151 2.08701 A13 2.10972 0.00001 0.00040 0.00006 0.00046 2.11018 A14 2.08794 -0.00003 -0.00052 0.00002 -0.00050 2.08744 A15 2.08551 0.00002 0.00012 -0.00009 0.00004 2.08555 A16 2.06267 -0.00004 -0.00083 -0.00026 -0.00109 2.06158 A17 2.10876 -0.00007 0.00076 -0.00069 0.00007 2.10882 A18 2.11175 0.00011 0.00008 0.00095 0.00103 2.11278 A19 2.09728 0.00022 0.00280 0.00091 0.00371 2.10099 A20 2.10252 0.00032 0.00015 0.00264 0.00279 2.10531 A21 2.08338 -0.00055 -0.00298 -0.00354 -0.00652 2.07685 A22 2.10121 -0.00013 -0.00025 -0.00053 -0.00078 2.10043 A23 2.10330 0.00003 -0.00033 -0.00012 -0.00045 2.10285 A24 2.07866 0.00010 0.00056 0.00064 0.00120 2.07986 A25 2.09905 -0.00003 -0.00031 -0.00026 -0.00058 2.09848 A26 2.08575 -0.00007 -0.00031 -0.00071 -0.00102 2.08473 A27 2.09838 0.00010 0.00063 0.00097 0.00160 2.09997 A28 2.09917 -0.00003 -0.00017 -0.00028 -0.00045 2.09872 A29 2.08674 -0.00006 -0.00057 -0.00080 -0.00137 2.08538 A30 2.09727 0.00010 0.00074 0.00108 0.00182 2.09909 A31 2.10365 -0.00004 -0.00015 -0.00030 -0.00045 2.10319 A32 2.08373 0.00002 0.00014 0.00034 0.00048 2.08421 A33 2.09573 0.00002 0.00002 -0.00002 0.00000 2.09573 A34 2.10343 -0.00004 -0.00028 -0.00028 -0.00056 2.10287 A35 2.08389 0.00002 0.00030 0.00040 0.00071 2.08459 A36 2.09574 0.00001 -0.00002 -0.00011 -0.00013 2.09561 A37 2.08229 0.00004 0.00036 0.00052 0.00088 2.08316 A38 2.10046 -0.00002 -0.00017 -0.00019 -0.00036 2.10009 A39 2.10044 -0.00002 -0.00019 -0.00033 -0.00052 2.09992 A40 2.09982 -0.00018 -0.00025 -0.00126 -0.00151 2.09831 A41 2.10485 0.00011 -0.00064 0.00090 0.00025 2.10510 A42 2.07850 0.00007 0.00087 0.00034 0.00121 2.07971 A43 2.09924 -0.00002 -0.00053 -0.00002 -0.00055 2.09869 A44 2.08625 -0.00006 -0.00053 -0.00078 -0.00132 2.08493 A45 2.09769 0.00009 0.00106 0.00081 0.00187 2.09956 A46 2.09878 -0.00001 -0.00010 -0.00025 -0.00034 2.09844 A47 2.08689 -0.00003 -0.00048 -0.00069 -0.00117 2.08571 A48 2.09751 0.00004 0.00058 0.00094 0.00152 2.09903 A49 2.10380 -0.00004 -0.00029 -0.00034 -0.00063 2.10317 A50 2.08346 0.00002 0.00029 0.00040 0.00069 2.08415 A51 2.09584 0.00002 0.00001 -0.00005 -0.00003 2.09580 A52 2.10411 -0.00005 -0.00061 -0.00011 -0.00072 2.10339 A53 2.08316 0.00003 0.00061 0.00021 0.00083 2.08399 A54 2.09581 0.00002 0.00001 -0.00009 -0.00008 2.09573 A55 2.08181 0.00005 0.00067 0.00040 0.00107 2.08288 A56 2.10092 -0.00002 -0.00044 -0.00009 -0.00053 2.10039 A57 2.10046 -0.00002 -0.00023 -0.00031 -0.00054 2.09992 A58 2.17347 0.00037 -0.00039 0.00122 0.00086 2.17433 A59 2.14875 -0.00059 0.00082 -0.00182 -0.00097 2.14778 A60 1.96097 0.00023 -0.00043 0.00060 0.00010 1.96107 A61 1.98168 -0.00009 -0.00044 -0.00026 -0.00070 1.98098 A62 1.83161 0.00012 0.00044 0.00029 0.00074 1.83235 A63 2.46989 -0.00003 0.00000 -0.00003 -0.00003 2.46986 A64 1.97939 -0.00014 -0.00027 -0.00073 -0.00099 1.97840 A65 1.82599 0.00018 0.00046 0.00053 0.00093 1.82692 A66 2.47778 -0.00004 -0.00017 0.00020 0.00007 2.47785 A67 2.31052 -0.00007 -0.00085 0.00152 0.00067 2.31119 A68 2.09756 0.00010 0.00094 -0.00127 -0.00034 2.09723 A69 1.87510 -0.00003 -0.00009 -0.00024 -0.00033 1.87477 A70 2.18971 -0.00010 -0.00048 -0.00135 -0.00183 2.18788 A71 1.88587 0.00007 0.00040 0.00057 0.00097 1.88684 A72 2.20760 0.00002 0.00008 0.00078 0.00086 2.20847 A73 2.33147 0.00009 0.00083 0.00055 0.00138 2.33285 A74 1.85396 -0.00006 -0.00044 -0.00064 -0.00108 1.85288 A75 2.09776 -0.00003 -0.00039 0.00009 -0.00030 2.09746 A76 2.15152 0.00017 0.00123 -0.00056 0.00065 2.15217 A77 2.16323 -0.00016 -0.00101 0.00114 0.00012 2.16335 A78 1.96843 -0.00001 -0.00022 -0.00058 -0.00078 1.96765 A79 2.01891 0.00005 -0.00021 -0.00058 -0.00079 2.01812 A80 2.25738 -0.00030 -0.00091 -0.00162 -0.00253 2.25485 A81 2.00690 0.00024 0.00112 0.00220 0.00331 2.01021 A82 2.08976 0.00002 0.00032 0.00097 0.00129 2.09105 A83 2.15277 -0.00029 -0.00124 -0.00266 -0.00390 2.14887 A84 2.04066 0.00027 0.00092 0.00169 0.00261 2.04326 A85 1.80450 -0.00005 0.00062 0.00009 0.00072 1.80522 A86 1.79934 0.00011 0.00044 0.00094 0.00135 1.80069 A87 1.88005 -0.00002 -0.00014 -0.00034 -0.00048 1.87957 A88 2.20193 0.00002 0.00018 -0.00019 -0.00001 2.20193 A89 2.20120 0.00000 -0.00004 0.00053 0.00049 2.20168 A90 1.85160 -0.00026 -0.00018 -0.00097 -0.00105 1.85055 A91 2.20208 0.00009 0.00290 -0.00085 0.00233 2.20441 A92 2.22537 0.00017 -0.00014 -0.00065 -0.00051 2.22486 A93 1.84601 -0.00008 -0.00038 0.00008 -0.00034 1.84567 A94 2.23036 0.00001 0.00012 -0.00041 -0.00038 2.22998 A95 2.20682 0.00007 0.00023 0.00035 0.00048 2.20730 A96 1.92979 0.00004 0.00027 0.00066 0.00092 1.93071 A97 2.13904 0.00004 0.00081 -0.00193 -0.00113 2.13791 A98 2.21435 -0.00008 -0.00106 0.00129 0.00022 2.21456 A99 3.12688 0.00046 0.00472 0.00863 0.01334 3.14022 A100 3.12786 -0.00028 -0.00283 -0.00871 -0.01154 3.11632 A101 3.14140 0.00010 0.00149 0.00215 0.00364 3.14504 A102 3.13997 0.00008 0.00117 0.00157 0.00274 3.14271 D1 0.00484 -0.00002 -0.00443 0.00325 -0.00118 0.00365 D2 -3.09291 -0.00008 -0.01603 0.00863 -0.00739 -3.10030 D3 -3.14114 0.00000 -0.00291 0.00277 -0.00015 -3.14129 D4 0.04429 -0.00006 -0.01451 0.00816 -0.00635 0.03794 D5 -0.01244 0.00004 0.00477 -0.00189 0.00288 -0.00956 D6 -3.13518 0.00000 0.00290 -0.00104 0.00186 -3.13332 D7 3.13340 0.00002 0.00330 -0.00142 0.00188 3.13528 D8 0.01066 -0.00001 0.00143 -0.00057 0.00086 0.01152 D9 -2.91478 -0.00014 -0.10137 0.04913 -0.05225 -2.96703 D10 0.22661 -0.00010 -0.10229 0.05238 -0.04991 0.17670 D11 0.22236 -0.00012 -0.09983 0.04864 -0.05120 0.17116 D12 -2.91945 -0.00009 -0.10075 0.05189 -0.04886 -2.96830 D13 0.00600 -0.00002 0.00049 -0.00255 -0.00207 0.00394 D14 -3.12532 0.00001 -0.00204 -0.00014 -0.00218 -3.12750 D15 3.10501 0.00003 0.01179 -0.00789 0.00391 3.10892 D16 -0.02631 0.00005 0.00926 -0.00547 0.00380 -0.02252 D17 0.00929 -0.00002 -0.00118 -0.00017 -0.00135 0.00794 D18 -3.12575 -0.00001 -0.00220 0.00098 -0.00123 -3.12698 D19 3.13179 0.00001 0.00070 -0.00105 -0.00035 3.13144 D20 -0.00325 0.00002 -0.00032 0.00009 -0.00023 -0.00348 D21 -0.00927 0.00004 0.00317 0.00041 0.00358 -0.00569 D22 3.13543 0.00001 0.00153 -0.00173 -0.00020 3.13523 D23 3.12205 0.00001 0.00570 -0.00199 0.00371 3.12576 D24 -0.01643 -0.00002 0.00406 -0.00414 -0.00008 -0.01651 D25 0.00172 -0.00002 -0.00283 0.00093 -0.00190 -0.00018 D26 3.14020 0.00001 -0.00118 0.00307 0.00190 -3.14109 D27 3.13677 -0.00003 -0.00181 -0.00021 -0.00202 3.13475 D28 -0.00794 0.00000 -0.00016 0.00193 0.00177 -0.00617 D29 -0.62585 0.00006 0.01332 0.00649 0.01981 -0.60604 D30 2.51109 0.00005 0.00818 0.00734 0.01551 2.52660 D31 2.51894 0.00003 0.01163 0.00428 0.01592 2.53485 D32 -0.62730 0.00002 0.00649 0.00513 0.01162 -0.61569 D33 2.34987 -0.00004 -0.00326 -0.00410 -0.00736 2.34251 D34 -0.79762 -0.00009 -0.00565 -0.00636 -0.01200 -0.80961 D35 -0.78712 -0.00003 0.00181 -0.00496 -0.00316 -0.79028 D36 2.34857 -0.00008 -0.00058 -0.00721 -0.00779 2.34078 D37 2.38736 -0.00003 -0.01174 0.00139 -0.01035 2.37701 D38 -0.76079 -0.00010 -0.01419 -0.00216 -0.01635 -0.77714 D39 -0.75884 -0.00004 -0.01681 0.00225 -0.01456 -0.77340 D40 2.37619 -0.00011 -0.01926 -0.00130 -0.02056 2.35563 D41 3.13189 -0.00002 -0.00088 -0.00055 -0.00143 3.13046 D42 -0.00631 -0.00003 -0.00091 -0.00070 -0.00161 -0.00793 D43 -0.00389 0.00003 0.00147 0.00167 0.00315 -0.00074 D44 3.14109 0.00002 0.00144 0.00153 0.00297 -3.13912 D45 3.13777 0.00004 0.00147 0.00229 0.00376 3.14153 D46 -0.00544 0.00003 0.00158 0.00213 0.00371 -0.00172 D47 -0.00964 -0.00001 -0.00088 0.00006 -0.00083 -0.01047 D48 3.13034 -0.00002 -0.00078 -0.00010 -0.00087 3.12946 D49 0.01273 -0.00003 -0.00102 -0.00210 -0.00312 0.00961 D50 3.14104 0.00000 -0.00008 -0.00055 -0.00063 3.14041 D51 -3.13228 -0.00002 -0.00099 -0.00195 -0.00294 -3.13522 D52 -0.00397 0.00001 -0.00005 -0.00040 -0.00045 -0.00442 D53 0.01453 -0.00001 -0.00018 -0.00140 -0.00158 0.01295 D54 3.13873 0.00001 0.00024 -0.00068 -0.00044 3.13829 D55 -3.12544 0.00000 -0.00028 -0.00124 -0.00152 -3.12696 D56 -0.00124 0.00002 0.00013 -0.00052 -0.00039 -0.00163 D57 -0.00791 0.00000 -0.00005 0.00075 0.00070 -0.00720 D58 3.13592 0.00001 0.00042 0.00146 0.00188 3.13781 D59 -3.13613 -0.00002 -0.00099 -0.00081 -0.00180 -3.13793 D60 0.00770 -0.00001 -0.00052 -0.00011 -0.00062 0.00708 D61 -0.00571 0.00001 0.00064 0.00099 0.00164 -0.00407 D62 3.13364 0.00000 0.00017 0.00028 0.00046 3.13410 D63 -3.12979 0.00000 0.00022 0.00026 0.00049 -3.12931 D64 0.00956 -0.00001 -0.00025 -0.00044 -0.00069 0.00887 D65 3.13029 -0.00003 -0.00077 -0.00071 -0.00147 3.12881 D66 -0.00826 -0.00004 -0.00076 -0.00101 -0.00176 -0.01002 D67 -0.00484 0.00004 0.00165 0.00279 0.00444 -0.00040 D68 3.13980 0.00003 0.00167 0.00249 0.00416 -3.13923 D69 3.13891 0.00006 0.00156 0.00250 0.00406 -3.14022 D70 -0.00166 0.00004 0.00167 0.00269 0.00436 0.00270 D71 -0.00917 -0.00002 -0.00087 -0.00102 -0.00189 -0.01106 D72 3.13345 -0.00003 -0.00076 -0.00083 -0.00159 3.13186 D73 0.01353 -0.00003 -0.00123 -0.00246 -0.00369 0.00984 D74 3.14076 0.00000 -0.00035 -0.00100 -0.00135 3.13941 D75 -3.13113 -0.00002 -0.00125 -0.00216 -0.00341 -3.13454 D76 -0.00390 0.00001 -0.00037 -0.00070 -0.00107 -0.00497 D77 0.01470 -0.00001 -0.00036 -0.00111 -0.00147 0.01323 D78 3.14069 0.00001 0.00036 0.00001 0.00037 3.14106 D79 -3.12792 0.00000 -0.00047 -0.00131 -0.00178 -3.12970 D80 -0.00193 0.00002 0.00024 -0.00018 0.00006 -0.00187 D81 -0.00807 0.00000 -0.00001 0.00031 0.00031 -0.00776 D82 3.13426 0.00002 0.00043 0.00127 0.00169 3.13595 D83 -3.13519 -0.00003 -0.00089 -0.00116 -0.00205 -3.13724 D84 0.00714 -0.00001 -0.00046 -0.00021 -0.00067 0.00647 D85 -0.00604 0.00002 0.00080 0.00147 0.00227 -0.00377 D86 3.13482 0.00000 0.00037 0.00052 0.00089 3.13570 D87 -3.13192 0.00000 0.00007 0.00034 0.00041 -3.13151 D88 0.00894 -0.00002 -0.00036 -0.00062 -0.00098 0.00796 D89 -3.13650 -0.00003 -0.00368 0.00175 -0.00192 -3.13842 D90 0.00528 -0.00006 -0.00285 -0.00119 -0.00404 0.00124 D91 3.13398 0.00001 0.00465 -0.00385 0.00078 3.13476 D92 0.08434 -0.00003 -0.03173 0.02353 -0.00816 0.07618 D93 -0.00780 0.00004 0.00383 -0.00095 0.00287 -0.00493 D94 -3.05744 0.00000 -0.03254 0.02643 -0.00608 -3.06352 D95 -3.13971 -0.00005 -0.00077 -0.00333 -0.00410 3.13938 D96 -0.00383 -0.00005 0.00144 -0.00364 -0.00221 -0.00604 D97 -0.00124 -0.00005 0.00066 -0.00188 -0.00121 -0.00245 D98 3.13463 -0.00005 0.00287 -0.00219 0.00068 3.13531 D99 -0.00081 0.00007 0.00083 0.00302 0.00385 0.00304 D100 -3.13755 0.00007 -0.00139 0.00077 -0.00063 -3.13818 D101 0.00257 0.00000 -0.00201 -0.00183 -0.00385 -0.00127 D102 -3.14089 0.00002 0.00748 0.01280 0.02027 -3.12062 D103 3.13956 0.00000 0.00010 0.00031 0.00041 3.13996 D104 -0.00391 0.00003 0.00959 0.01494 0.02452 0.02061 D105 -0.00070 0.00008 0.00103 0.00480 0.00583 0.00513 D106 -3.13331 0.00007 -0.00244 0.00530 0.00287 -3.13045 D107 0.00663 0.00001 -0.00300 0.00262 -0.00037 0.00626 D108 3.05465 0.00004 0.03413 -0.02526 0.00891 3.06356 D109 3.13971 0.00001 0.00029 0.00214 0.00243 -3.14104 D110 -0.09546 0.00004 0.03742 -0.02573 0.01171 -0.08374 D111 -3.13419 0.00001 -0.01274 -0.00050 -0.01324 3.13576 D112 0.00706 0.00005 -0.01249 0.00366 -0.00884 -0.00177 D113 0.00808 -0.00002 -0.01319 -0.00167 -0.01486 -0.00678 D114 -3.13385 0.00003 -0.01295 0.00249 -0.01046 3.13888 D115 3.14108 0.00003 0.00096 0.00045 0.00141 -3.14069 D116 0.00110 0.00000 -0.00150 -0.00018 -0.00168 -0.00058 D117 -0.00113 0.00005 0.00137 0.00151 0.00288 0.00175 D118 -3.14110 0.00002 -0.00109 0.00087 -0.00021 -3.14132 D119 -3.14079 -0.00004 -0.00121 -0.00135 -0.00257 3.13982 D120 -0.00353 0.00001 0.00267 0.00069 0.00335 -0.00018 D121 0.00132 -0.00006 -0.00156 -0.00226 -0.00382 -0.00250 D122 3.13858 -0.00001 0.00231 -0.00021 0.00210 3.14068 D123 0.00004 -0.00001 0.00085 -0.00161 -0.00076 -0.00072 D124 -3.14076 -0.00002 -0.00022 -0.00143 -0.00165 3.14077 D125 3.14106 0.00000 0.00083 -0.00128 -0.00044 3.14062 D126 0.00026 -0.00001 -0.00024 -0.00110 -0.00134 -0.00108 D127 0.00053 -0.00002 -0.00069 -0.00023 -0.00092 -0.00039 D128 3.14050 0.00001 0.00177 0.00040 0.00217 -3.14051 D129 3.14154 -0.00001 -0.00071 0.00011 -0.00060 3.14094 D130 -0.00167 0.00002 0.00175 0.00074 0.00249 0.00082 D131 -3.14128 0.00000 0.00009 0.00066 0.00076 -3.14053 D132 -0.00038 0.00001 0.00066 0.00078 0.00145 0.00107 D133 -0.00056 0.00001 0.00128 0.00047 0.00175 0.00119 D134 3.14034 0.00002 0.00185 0.00059 0.00244 -3.14041 D135 -0.00099 0.00004 0.00113 0.00210 0.00322 0.00224 D136 -3.13802 -0.00001 -0.00296 -0.00005 -0.00301 -3.14103 D137 3.14126 0.00003 0.00023 0.00224 0.00247 -3.13945 D138 0.00423 -0.00001 -0.00386 0.00010 -0.00376 0.00047 D139 -3.13946 -0.00003 -0.00216 -0.00226 -0.00443 3.13929 D140 0.00244 -0.00008 -0.00239 -0.00601 -0.00839 -0.00595 D141 3.13863 0.00001 0.00265 0.00133 0.00398 -3.14058 D142 -0.00113 -0.00001 -0.00668 -0.01304 -0.01972 -0.02085 D143 -0.00328 0.00005 0.00287 0.00510 0.00797 0.00470 D144 3.14016 0.00003 -0.00645 -0.00927 -0.01573 3.12442 D145 -3.14106 0.00000 -0.00051 0.00007 -0.00045 -3.14151 D146 0.00031 0.00001 -0.00020 0.00023 0.00004 0.00035 D147 -0.00015 0.00001 0.00005 0.00019 0.00024 0.00009 D148 3.14121 0.00002 0.00037 0.00035 0.00073 -3.14125 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.254823 0.001800 NO RMS Displacement 0.039313 0.001200 NO Predicted change in Energy=-4.235608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469299 -0.198429 -0.044763 2 6 0 2.101813 0.913668 0.534481 3 6 0 2.285898 -1.203441 -0.592589 4 6 0 3.483544 1.023364 0.563568 5 1 0 1.520063 1.699361 1.005366 6 6 0 3.665627 -1.095992 -0.572575 7 1 0 1.814328 -2.063934 -1.049998 8 6 0 4.295028 0.020831 0.006628 9 1 0 3.943385 1.886042 1.028574 10 1 0 4.269513 -1.878834 -1.013984 11 7 0 5.699781 0.133751 0.028203 12 6 0 6.322621 1.409461 -0.102862 13 6 0 7.368480 1.777487 0.752808 14 6 0 5.905597 2.305347 -1.096092 15 6 0 7.983887 3.018550 0.614197 16 1 0 7.696120 1.087288 1.520947 17 6 0 6.517057 3.549535 -1.219580 18 1 0 5.104492 2.021355 -1.768188 19 6 0 7.560268 3.912861 -0.368171 20 1 0 8.791632 3.290318 1.284627 21 1 0 6.185961 4.231498 -1.994967 22 1 0 8.039061 4.879616 -0.471247 23 6 0 6.518848 -1.021639 0.191954 24 6 0 7.659584 -1.195599 -0.602141 25 6 0 6.204241 -1.988416 1.155918 26 6 0 8.468009 -2.315958 -0.432215 27 1 0 7.908643 -0.449905 -1.347531 28 6 0 7.010297 -3.112508 1.310104 29 1 0 5.328311 -1.854936 1.779336 30 6 0 8.146901 -3.282607 0.520120 31 1 0 9.346717 -2.438091 -1.055686 32 1 0 6.754546 -3.852101 2.060729 33 1 0 8.775251 -4.156427 0.646647 34 6 0 0.021183 -0.342554 -0.091211 35 6 0 -1.923199 -1.122632 -0.349670 36 6 0 -2.123240 0.179125 0.069039 37 6 0 -5.489587 -0.733825 -0.225829 38 6 0 -7.655765 -1.350406 -0.426814 39 6 0 -7.618562 -0.012187 0.007073 40 1 0 -8.550784 -1.920981 -0.612713 41 6 0 -4.060775 -0.612312 -0.186600 42 6 0 -8.616095 0.943147 0.314998 43 1 0 -8.252540 1.917323 0.630353 44 6 0 -9.984316 0.815228 0.272292 45 6 0 -10.810579 1.920250 0.628674 46 6 0 -10.641142 -0.385652 -0.116220 47 7 0 -11.480261 2.818094 0.921740 48 7 0 -11.149433 -1.374475 -0.438382 49 7 0 -0.619919 -1.459835 -0.456075 50 7 0 -3.426993 0.513852 0.171768 51 6 0 -6.341134 -1.796565 -0.570467 52 1 0 -6.034255 -2.780319 -0.890168 53 7 0 -0.856853 0.687701 0.243276 54 1 0 -0.603911 1.631191 0.484488 55 7 0 -3.184935 -1.639584 -0.517814 56 1 0 -3.436616 -2.573161 -0.801104 57 7 0 -6.274335 0.321272 0.117714 58 1 0 -5.891993 1.210478 0.407172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2976588 0.0236022 0.0222048 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9373094629 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.73D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000870 0.000047 0.000090 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61124031 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081703 -0.000093591 0.000030679 2 6 -0.000488532 -0.000213324 -0.000109602 3 6 -0.000485729 0.000274775 0.000141008 4 6 0.000396788 -0.000124848 -0.000012026 5 1 0.000107657 0.000031387 -0.000052774 6 6 0.000249255 0.000013067 0.000152742 7 1 0.000064254 -0.000046362 0.000014427 8 6 -0.000526437 0.000185348 -0.000182012 9 1 -0.000075727 -0.000013106 0.000067928 10 1 0.000018163 -0.000009044 -0.000029053 11 7 0.000796935 -0.000112548 0.000118825 12 6 -0.000152455 -0.000040695 -0.000107919 13 6 -0.000102125 0.000097085 0.000052528 14 6 -0.000012595 -0.000062286 0.000083806 15 6 0.000023246 -0.000091495 -0.000078081 16 1 -0.000003539 0.000099703 0.000020389 17 6 -0.000020378 0.000030351 0.000094181 18 1 0.000062824 0.000060978 -0.000022913 19 6 0.000014354 0.000022167 -0.000046196 20 1 -0.000031186 -0.000022513 -0.000015916 21 1 -0.000007530 -0.000029878 0.000034889 22 1 -0.000021674 -0.000018129 0.000021609 23 6 -0.000095564 0.000135959 0.000043595 24 6 -0.000141363 -0.000130400 -0.000057267 25 6 -0.000118258 0.000076498 -0.000120771 26 6 -0.000042735 0.000098038 0.000100181 27 1 0.000028392 -0.000114767 -0.000038434 28 6 0.000009397 -0.000076644 -0.000115045 29 1 0.000047583 -0.000046746 0.000028706 30 6 0.000035312 0.000001659 0.000041576 31 1 -0.000028959 0.000028030 0.000015520 32 1 -0.000002473 0.000036668 -0.000025759 33 1 -0.000018364 0.000013565 -0.000015828 34 6 0.000268975 -0.000183298 -0.000356060 35 6 -0.000363993 0.000341266 -0.000002139 36 6 -0.000062026 -0.000186936 -0.000272028 37 6 0.000053806 -0.000371667 0.000024316 38 6 -0.000427786 0.000003306 -0.000002207 39 6 0.000375417 -0.000421912 -0.000010157 40 1 0.000297006 0.000050396 -0.000001781 41 6 0.000151744 0.000217105 -0.000519091 42 6 0.000238576 0.000062264 0.000063311 43 1 -0.000209204 -0.000065663 -0.000035233 44 6 -0.000250674 0.000069217 -0.000010879 45 6 -0.001474138 0.000908336 0.000532551 46 6 -0.000203377 -0.000830645 -0.000439934 47 7 0.001170770 -0.001061759 -0.000468943 48 7 0.000227593 0.001106511 0.000441167 49 7 0.000674928 -0.000061539 0.000319631 50 7 -0.000323607 -0.000054341 0.000677416 51 6 0.000472203 0.000379541 0.000071372 52 1 -0.000022864 -0.000011078 -0.000015055 53 7 -0.000529150 -0.000478885 -0.000329669 54 1 0.000132910 0.000280159 0.000164940 55 7 0.000127688 0.000031487 0.000406151 56 1 0.000003643 0.000039167 -0.000102037 57 7 0.000265086 0.000307755 -0.000122836 58 1 -0.000153765 -0.000027684 -0.000045795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474138 RMS 0.000294851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616936 RMS 0.000190123 Search for a local minimum. Step number 33 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 DE= -1.04D-06 DEPred=-4.24D-05 R= 2.45D-02 Trust test= 2.45D-02 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00006 0.00129 0.00359 0.00859 0.01418 Eigenvalues --- 0.01480 0.01561 0.01764 0.01813 0.01851 Eigenvalues --- 0.01855 0.01872 0.01897 0.01899 0.01914 Eigenvalues --- 0.01922 0.01939 0.02020 0.02032 0.02037 Eigenvalues --- 0.02061 0.02092 0.02094 0.02094 0.02103 Eigenvalues --- 0.02106 0.02125 0.02136 0.02139 0.02145 Eigenvalues --- 0.02146 0.02153 0.02157 0.02160 0.02171 Eigenvalues --- 0.02171 0.02172 0.02175 0.02181 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02192 0.02200 Eigenvalues --- 0.02204 0.02270 0.02361 0.02425 0.02435 Eigenvalues --- 0.03491 0.04474 0.04726 0.04911 0.04929 Eigenvalues --- 0.06652 0.08353 0.11705 0.13080 0.15731 Eigenvalues --- 0.15899 0.15940 0.15976 0.15992 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16015 0.16020 Eigenvalues --- 0.16088 0.16761 0.19558 0.20967 0.21869 Eigenvalues --- 0.21913 0.21991 0.21994 0.22103 0.22227 Eigenvalues --- 0.22973 0.23118 0.23215 0.23471 0.23639 Eigenvalues --- 0.23811 0.24246 0.24317 0.24451 0.24718 Eigenvalues --- 0.24965 0.24983 0.25002 0.25004 0.25089 Eigenvalues --- 0.25465 0.26168 0.26877 0.30218 0.32133 Eigenvalues --- 0.35264 0.35466 0.35479 0.35483 0.35484 Eigenvalues --- 0.35538 0.35556 0.35582 0.35595 0.35605 Eigenvalues --- 0.35619 0.35645 0.35692 0.35724 0.35730 Eigenvalues --- 0.36133 0.36483 0.37361 0.38771 0.39356 Eigenvalues --- 0.39787 0.40892 0.41269 0.41459 0.41560 Eigenvalues --- 0.41724 0.41842 0.41962 0.42099 0.42135 Eigenvalues --- 0.42242 0.42257 0.42817 0.43383 0.43684 Eigenvalues --- 0.44334 0.45020 0.45181 0.45361 0.45814 Eigenvalues --- 0.45889 0.46014 0.46127 0.46222 0.46522 Eigenvalues --- 0.46556 0.46619 0.46758 0.46775 0.47081 Eigenvalues --- 0.47110 0.48040 0.49023 0.49500 0.49886 Eigenvalues --- 0.52345 0.52980 0.53719 0.54199 0.58584 Eigenvalues --- 0.62948 1.29956 1.31329 Eigenvalue 1 is 6.12D-05 Eigenvector: D10 D12 D9 D11 D110 1 -0.46029 -0.45697 -0.44468 -0.44135 0.18204 D94 D108 D92 D112 D114 1 -0.17085 0.17024 -0.15696 -0.08241 -0.07298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-2.21443187D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04821 0.07402 0.08083 0.79694 Iteration 1 RMS(Cart)= 0.02983296 RMS(Int)= 0.00026490 Iteration 2 RMS(Cart)= 0.00040524 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00027 -0.00043 -0.00003 -0.00046 2.65348 R2 2.65706 -0.00038 -0.00071 -0.00022 -0.00092 2.65614 R3 2.75146 -0.00044 -0.00050 0.00010 -0.00039 2.75107 R4 2.61989 0.00019 0.00057 0.00001 0.00058 2.62047 R5 2.05057 -0.00006 -0.00025 -0.00004 -0.00029 2.05029 R6 2.61548 0.00009 0.00033 0.00006 0.00038 2.61586 R7 2.04584 0.00000 -0.00009 0.00001 -0.00008 2.04576 R8 2.65489 -0.00019 -0.00077 -0.00011 -0.00087 2.65402 R9 2.04571 -0.00001 -0.00003 -0.00002 -0.00006 2.04565 R10 2.65835 -0.00016 -0.00058 -0.00008 -0.00065 2.65770 R11 2.04611 0.00003 0.00006 -0.00004 0.00002 2.04613 R12 2.66347 0.00021 0.00147 0.00048 0.00194 2.66542 R13 2.69413 -0.00008 -0.00081 -0.00001 -0.00082 2.69331 R14 2.69418 -0.00022 -0.00074 -0.00039 -0.00113 2.69305 R15 2.64659 -0.00001 0.00017 0.00002 0.00020 2.64678 R16 2.64766 -0.00006 -0.00003 -0.00003 -0.00006 2.64759 R17 2.63085 -0.00008 -0.00016 -0.00010 -0.00026 2.63059 R18 2.04733 -0.00005 -0.00011 -0.00001 -0.00012 2.04721 R19 2.63014 -0.00003 0.00001 -0.00002 -0.00001 2.63013 R20 2.04766 -0.00005 -0.00014 -0.00002 -0.00016 2.04750 R21 2.63499 -0.00006 -0.00007 -0.00005 -0.00011 2.63488 R22 2.04910 -0.00004 -0.00006 0.00000 -0.00006 2.04904 R23 2.63560 -0.00009 -0.00019 -0.00009 -0.00028 2.63532 R24 2.04922 -0.00004 -0.00007 0.00000 -0.00007 2.04914 R25 2.04796 -0.00003 -0.00007 -0.00001 -0.00008 2.04789 R26 2.64705 -0.00006 -0.00006 0.00017 0.00010 2.64716 R27 2.64755 -0.00006 -0.00010 0.00008 -0.00003 2.64752 R28 2.63048 -0.00011 -0.00006 -0.00014 -0.00021 2.63027 R29 2.04728 -0.00005 -0.00010 -0.00003 -0.00014 2.04714 R30 2.63010 0.00000 0.00000 -0.00002 -0.00002 2.63008 R31 2.04730 -0.00003 -0.00009 -0.00005 -0.00014 2.04716 R32 2.63511 -0.00007 -0.00011 -0.00007 -0.00018 2.63493 R33 2.04908 -0.00004 -0.00006 0.00000 -0.00006 2.04902 R34 2.63539 -0.00009 -0.00013 -0.00012 -0.00026 2.63513 R35 2.04915 -0.00004 -0.00008 0.00001 -0.00008 2.04907 R36 2.04789 -0.00002 -0.00005 -0.00001 -0.00006 2.04783 R37 2.53001 -0.00044 -0.00066 -0.00016 -0.00082 2.52920 R38 2.63497 0.00011 0.00025 -0.00011 0.00014 2.63511 R39 2.61159 -0.00019 -0.00054 0.00012 -0.00042 2.61117 R40 2.55188 0.00040 0.00086 0.00027 0.00114 2.55302 R41 2.59622 -0.00035 -0.00054 -0.00002 -0.00056 2.59566 R42 2.55104 0.00005 0.00029 0.00003 0.00032 2.55136 R43 2.59983 -0.00031 -0.00088 -0.00005 -0.00093 2.59890 R44 2.71082 -0.00037 -0.00065 0.00002 -0.00063 2.71020 R45 2.65459 -0.00046 -0.00116 0.00000 -0.00116 2.65344 R46 2.56828 0.00008 0.00031 -0.00005 0.00026 2.56854 R47 2.65940 -0.00008 -0.00075 0.00009 -0.00066 2.65873 R48 2.03633 -0.00027 -0.00048 -0.00004 -0.00051 2.03581 R49 2.63747 0.00013 0.00065 -0.00011 0.00054 2.63801 R50 2.67418 0.00050 0.00094 0.00000 0.00094 2.67512 R51 2.62555 0.00014 0.00019 -0.00012 0.00008 2.62563 R52 2.53417 -0.00027 -0.00047 0.00006 -0.00041 2.53376 R53 2.62671 -0.00009 -0.00006 -0.00017 -0.00023 2.62648 R54 2.05333 -0.00014 -0.00033 -0.00003 -0.00037 2.05296 R55 2.59809 0.00051 0.00031 -0.00006 0.00025 2.59834 R56 2.69297 0.00007 0.00059 -0.00004 0.00055 2.69352 R57 2.68878 -0.00025 -0.00047 0.00003 -0.00044 2.68834 R58 2.18791 -0.00162 -0.00136 0.00007 -0.00129 2.18662 R59 2.18745 -0.00117 -0.00094 0.00005 -0.00090 2.18656 R60 2.03894 0.00001 0.00001 0.00000 0.00001 2.03895 R61 1.90135 0.00034 0.00037 0.00000 0.00037 1.90172 R62 1.90400 -0.00001 -0.00009 -0.00004 -0.00013 1.90387 R63 1.90915 -0.00010 -0.00031 -0.00001 -0.00032 1.90883 A1 2.05458 0.00011 -0.00015 0.00032 0.00018 2.05476 A2 2.14061 0.00004 0.00143 -0.00035 0.00108 2.14170 A3 2.08799 -0.00015 -0.00128 0.00003 -0.00126 2.08673 A4 2.11785 -0.00004 0.00018 -0.00024 -0.00006 2.11779 A5 2.10701 0.00011 0.00192 -0.00066 0.00126 2.10827 A6 2.05774 -0.00008 -0.00197 0.00091 -0.00107 2.05667 A7 2.11511 -0.00001 0.00008 -0.00014 -0.00006 2.11505 A8 2.07118 0.00008 0.00109 -0.00032 0.00077 2.07195 A9 2.09675 -0.00007 -0.00116 0.00047 -0.00070 2.09606 A10 2.10702 -0.00007 -0.00027 -0.00002 -0.00029 2.10673 A11 2.08911 -0.00005 -0.00083 0.00023 -0.00060 2.08852 A12 2.08701 0.00011 0.00112 -0.00021 0.00090 2.08791 A13 2.11018 -0.00004 -0.00005 -0.00010 -0.00014 2.11004 A14 2.08744 0.00002 -0.00007 0.00017 0.00010 2.08754 A15 2.08555 0.00002 0.00012 -0.00007 0.00005 2.08560 A16 2.06158 0.00004 0.00020 0.00017 0.00037 2.06195 A17 2.10882 0.00014 0.00062 -0.00024 0.00038 2.10920 A18 2.11278 -0.00018 -0.00082 0.00007 -0.00075 2.11203 A19 2.10099 -0.00022 -0.00087 -0.00045 -0.00132 2.09967 A20 2.10531 -0.00041 -0.00237 0.00045 -0.00192 2.10338 A21 2.07685 0.00063 0.00324 0.00001 0.00325 2.08010 A22 2.10043 0.00009 0.00045 -0.00009 0.00036 2.10078 A23 2.10285 -0.00002 0.00017 0.00015 0.00032 2.10317 A24 2.07986 -0.00007 -0.00060 -0.00006 -0.00066 2.07920 A25 2.09848 0.00003 0.00026 0.00005 0.00031 2.09879 A26 2.08473 0.00006 0.00069 -0.00015 0.00053 2.08527 A27 2.09997 -0.00008 -0.00095 0.00010 -0.00085 2.09913 A28 2.09872 0.00003 0.00026 -0.00001 0.00025 2.09896 A29 2.08538 0.00006 0.00080 -0.00009 0.00072 2.08609 A30 2.09909 -0.00009 -0.00106 0.00010 -0.00096 2.09813 A31 2.10319 0.00004 0.00027 -0.00001 0.00026 2.10345 A32 2.08421 -0.00003 -0.00031 -0.00003 -0.00034 2.08387 A33 2.09573 -0.00001 0.00002 0.00004 0.00006 2.09580 A34 2.10287 0.00003 0.00027 0.00004 0.00032 2.10319 A35 2.08459 -0.00003 -0.00038 -0.00005 -0.00043 2.08416 A36 2.09561 0.00000 0.00010 0.00000 0.00010 2.09571 A37 2.08316 -0.00005 -0.00049 -0.00001 -0.00050 2.08266 A38 2.10009 0.00002 0.00018 0.00002 0.00020 2.10029 A39 2.09992 0.00003 0.00031 0.00000 0.00031 2.10023 A40 2.09831 0.00016 0.00116 -0.00024 0.00092 2.09923 A41 2.10510 -0.00012 -0.00081 0.00047 -0.00033 2.10477 A42 2.07971 -0.00004 -0.00032 -0.00024 -0.00055 2.07915 A43 2.09869 0.00001 0.00004 0.00016 0.00020 2.09888 A44 2.08493 0.00009 0.00079 -0.00006 0.00073 2.08566 A45 2.09956 -0.00010 -0.00083 -0.00009 -0.00092 2.09864 A46 2.09844 0.00001 0.00022 -0.00001 0.00021 2.09865 A47 2.08571 0.00006 0.00068 0.00003 0.00071 2.08642 A48 2.09903 -0.00007 -0.00090 -0.00002 -0.00092 2.09811 A49 2.10317 0.00006 0.00031 0.00003 0.00034 2.10350 A50 2.08415 -0.00005 -0.00037 -0.00006 -0.00043 2.08373 A51 2.09580 -0.00001 0.00005 0.00003 0.00007 2.09587 A52 2.10339 0.00002 0.00012 0.00017 0.00029 2.10368 A53 2.08399 -0.00003 -0.00022 -0.00017 -0.00038 2.08360 A54 2.09573 0.00001 0.00008 0.00000 0.00008 2.09580 A55 2.08288 -0.00006 -0.00038 -0.00012 -0.00050 2.08238 A56 2.10039 0.00003 0.00011 0.00011 0.00022 2.10061 A57 2.09992 0.00003 0.00028 0.00000 0.00028 2.10020 A58 2.17433 -0.00011 -0.00111 0.00025 -0.00086 2.17347 A59 2.14778 0.00006 0.00159 -0.00045 0.00114 2.14892 A60 1.96107 0.00005 -0.00047 0.00021 -0.00027 1.96080 A61 1.98098 0.00019 0.00027 0.00009 0.00036 1.98134 A62 1.83235 -0.00014 -0.00029 -0.00004 -0.00033 1.83201 A63 2.46986 -0.00004 0.00002 -0.00005 -0.00003 2.46983 A64 1.97840 0.00027 0.00069 0.00002 0.00071 1.97911 A65 1.82692 -0.00020 -0.00046 -0.00014 -0.00061 1.82632 A66 2.47785 -0.00007 -0.00023 0.00012 -0.00010 2.47775 A67 2.31119 -0.00019 -0.00150 0.00029 -0.00122 2.30997 A68 2.09723 0.00014 0.00126 -0.00029 0.00097 2.09820 A69 1.87477 0.00005 0.00025 0.00000 0.00024 1.87502 A70 2.18788 0.00017 0.00132 -0.00019 0.00113 2.18901 A71 1.88684 -0.00008 -0.00056 0.00005 -0.00051 1.88633 A72 2.20847 -0.00009 -0.00076 0.00014 -0.00062 2.20785 A73 2.33285 0.00026 -0.00058 0.00021 -0.00037 2.33249 A74 1.85288 -0.00001 0.00064 -0.00008 0.00056 1.85344 A75 2.09746 -0.00024 -0.00006 -0.00013 -0.00019 2.09726 A76 2.15217 -0.00003 0.00058 -0.00020 0.00037 2.15255 A77 2.16335 -0.00019 -0.00110 0.00009 -0.00102 2.16234 A78 1.96765 0.00022 0.00053 0.00012 0.00065 1.96830 A79 2.01812 -0.00023 0.00059 -0.00007 0.00052 2.01864 A80 2.25485 0.00082 0.00155 0.00001 0.00156 2.25641 A81 2.01021 -0.00059 -0.00213 0.00006 -0.00208 2.00813 A82 2.09105 -0.00018 -0.00094 0.00014 -0.00080 2.09025 A83 2.14887 0.00058 0.00263 -0.00030 0.00232 2.15119 A84 2.04326 -0.00040 -0.00169 0.00016 -0.00153 2.04174 A85 1.80522 -0.00022 -0.00014 -0.00022 -0.00035 1.80487 A86 1.80069 -0.00036 -0.00088 -0.00011 -0.00099 1.79970 A87 1.87957 0.00012 0.00033 -0.00003 0.00029 1.87986 A88 2.20193 -0.00003 0.00017 0.00003 0.00020 2.20213 A89 2.20168 -0.00009 -0.00050 0.00000 -0.00050 2.20119 A90 1.85055 0.00018 0.00082 0.00005 0.00089 1.85144 A91 2.20441 -0.00013 0.00031 -0.00034 0.00000 2.20441 A92 2.22486 -0.00005 0.00043 0.00033 0.00079 2.22565 A93 1.84567 0.00002 -0.00004 0.00001 -0.00002 1.84565 A94 2.22998 -0.00001 0.00049 -0.00022 0.00028 2.23026 A95 2.20730 -0.00001 -0.00027 0.00020 -0.00006 2.20724 A96 1.93071 -0.00008 -0.00064 0.00006 -0.00058 1.93013 A97 2.13791 0.00016 0.00192 -0.00022 0.00170 2.13961 A98 2.21456 -0.00008 -0.00128 0.00016 -0.00112 2.21345 A99 3.14022 -0.00067 -0.00846 0.00062 -0.00784 3.13238 A100 3.11632 0.00071 0.00853 -0.00042 0.00812 3.12444 A101 3.14504 -0.00019 -0.00214 -0.00003 -0.00217 3.14287 A102 3.14271 -0.00016 -0.00156 0.00003 -0.00153 3.14118 D1 0.00365 -0.00001 -0.00284 -0.00011 -0.00295 0.00070 D2 -3.10030 -0.00001 -0.00730 -0.00028 -0.00758 -3.10788 D3 -3.14129 -0.00001 -0.00243 0.00016 -0.00227 3.13962 D4 0.03794 0.00000 -0.00689 -0.00001 -0.00690 0.03105 D5 -0.00956 -0.00002 0.00148 -0.00042 0.00106 -0.00850 D6 -3.13332 -0.00002 0.00086 -0.00031 0.00055 -3.13276 D7 3.13528 -0.00003 0.00108 -0.00068 0.00040 3.13567 D8 0.01152 -0.00002 0.00046 -0.00057 -0.00011 0.01141 D9 -2.96703 0.00004 -0.04075 0.00433 -0.03643 -3.00345 D10 0.17670 -0.00004 -0.04375 0.00472 -0.03903 0.13767 D11 0.17116 0.00004 -0.04033 0.00460 -0.03573 0.13542 D12 -2.96830 -0.00003 -0.04333 0.00500 -0.03833 -3.00664 D13 0.00394 0.00005 0.00245 0.00058 0.00303 0.00696 D14 -3.12750 0.00004 0.00026 0.00059 0.00085 -3.12665 D15 3.10892 0.00005 0.00686 0.00071 0.00757 3.11649 D16 -0.02252 0.00004 0.00467 0.00072 0.00539 -0.01713 D17 0.00794 0.00001 0.00029 0.00049 0.00078 0.00872 D18 -3.12698 0.00001 -0.00074 0.00062 -0.00012 -3.12710 D19 3.13144 0.00001 0.00094 0.00037 0.00131 3.13274 D20 -0.00348 0.00001 -0.00009 0.00050 0.00041 -0.00307 D21 -0.00569 -0.00006 -0.00061 -0.00050 -0.00111 -0.00680 D22 3.13523 0.00001 0.00149 -0.00083 0.00066 3.13589 D23 3.12576 -0.00005 0.00157 -0.00051 0.00106 3.12682 D24 -0.01651 0.00002 0.00367 -0.00084 0.00283 -0.01368 D25 -0.00018 0.00003 -0.00074 -0.00003 -0.00077 -0.00095 D26 -3.14109 -0.00004 -0.00285 0.00031 -0.00254 3.13955 D27 3.13475 0.00003 0.00028 -0.00016 0.00013 3.13487 D28 -0.00617 -0.00004 -0.00182 0.00018 -0.00164 -0.00781 D29 -0.60604 0.00002 -0.00521 0.00113 -0.00407 -0.61011 D30 2.52660 0.00004 -0.00547 0.00202 -0.00345 2.52316 D31 2.53485 0.00009 -0.00304 0.00079 -0.00225 2.53260 D32 -0.61569 0.00011 -0.00331 0.00168 -0.00163 -0.61731 D33 2.34251 -0.00005 0.00351 -0.00252 0.00099 2.34350 D34 -0.80961 0.00001 0.00569 -0.00261 0.00308 -0.80653 D35 -0.79028 -0.00007 0.00380 -0.00340 0.00040 -0.78988 D36 2.34078 -0.00001 0.00598 -0.00349 0.00249 2.34327 D37 2.37701 -0.00006 -0.00169 0.00084 -0.00085 2.37616 D38 -0.77714 0.00003 0.00174 0.00055 0.00229 -0.77485 D39 -0.77340 -0.00005 -0.00197 0.00171 -0.00026 -0.77366 D40 2.35563 0.00004 0.00146 0.00143 0.00288 2.35851 D41 3.13046 0.00000 0.00051 -0.00018 0.00033 3.13079 D42 -0.00793 0.00001 0.00069 -0.00030 0.00039 -0.00754 D43 -0.00074 -0.00006 -0.00164 -0.00010 -0.00174 -0.00248 D44 -3.13912 -0.00005 -0.00147 -0.00022 -0.00169 -3.14081 D45 3.14153 -0.00005 -0.00216 0.00010 -0.00206 3.13947 D46 -0.00172 -0.00004 -0.00199 0.00001 -0.00197 -0.00370 D47 -0.01047 0.00001 0.00000 0.00002 0.00002 -0.01045 D48 3.12946 0.00002 0.00017 -0.00007 0.00010 3.12956 D49 0.00961 0.00006 0.00201 0.00009 0.00211 0.01172 D50 3.14041 0.00002 0.00050 0.00009 0.00059 3.14099 D51 -3.13522 0.00005 0.00183 0.00022 0.00205 -3.13317 D52 -0.00442 0.00001 0.00032 0.00021 0.00053 -0.00389 D53 0.01295 0.00003 0.00132 0.00006 0.00138 0.01433 D54 3.13829 0.00001 0.00059 0.00010 0.00069 3.13898 D55 -3.12696 0.00003 0.00113 0.00016 0.00129 -3.12567 D56 -0.00163 0.00001 0.00041 0.00020 0.00060 -0.00102 D57 -0.00720 -0.00001 -0.00070 -0.00001 -0.00071 -0.00791 D58 3.13781 -0.00004 -0.00139 -0.00005 -0.00144 3.13636 D59 -3.13793 0.00003 0.00083 -0.00001 0.00082 -3.13711 D60 0.00708 0.00000 0.00013 -0.00005 0.00009 0.00717 D61 -0.00407 -0.00003 -0.00096 -0.00007 -0.00103 -0.00510 D62 3.13410 -0.00001 -0.00027 -0.00003 -0.00030 3.13380 D63 -3.12931 -0.00001 -0.00023 -0.00011 -0.00033 -3.12964 D64 0.00887 0.00001 0.00047 -0.00007 0.00040 0.00927 D65 3.12881 0.00000 0.00067 -0.00033 0.00034 3.12915 D66 -0.01002 0.00002 0.00103 -0.00051 0.00051 -0.00950 D67 -0.00040 -0.00009 -0.00271 -0.00006 -0.00276 -0.00316 D68 -3.13923 -0.00007 -0.00235 -0.00024 -0.00259 3.14137 D69 -3.14022 -0.00005 -0.00239 0.00028 -0.00211 3.14086 D70 0.00270 -0.00005 -0.00250 0.00013 -0.00238 0.00032 D71 -0.01106 0.00004 0.00101 0.00000 0.00101 -0.01004 D72 3.13186 0.00004 0.00090 -0.00016 0.00074 3.13260 D73 0.00984 0.00007 0.00236 0.00006 0.00243 0.01227 D74 3.13941 0.00004 0.00095 0.00011 0.00106 3.14047 D75 -3.13454 0.00005 0.00201 0.00024 0.00225 -3.13229 D76 -0.00497 0.00002 0.00059 0.00029 0.00088 -0.00409 D77 0.01323 0.00003 0.00106 0.00005 0.00111 0.01433 D78 3.14106 0.00000 -0.00005 0.00008 0.00002 3.14108 D79 -3.12970 0.00003 0.00117 0.00021 0.00138 -3.12832 D80 -0.00187 0.00000 0.00006 0.00024 0.00030 -0.00157 D81 -0.00776 0.00000 -0.00028 -0.00001 -0.00030 -0.00806 D82 3.13595 -0.00003 -0.00121 0.00002 -0.00119 3.13477 D83 -3.13724 0.00003 0.00114 -0.00006 0.00108 -3.13616 D84 0.00647 0.00000 0.00022 -0.00002 0.00019 0.00666 D85 -0.00377 -0.00005 -0.00142 -0.00004 -0.00147 -0.00524 D86 3.13570 -0.00002 -0.00050 -0.00008 -0.00058 3.13512 D87 -3.13151 -0.00002 -0.00030 -0.00007 -0.00037 -3.13189 D88 0.00796 0.00001 0.00062 -0.00011 0.00052 0.00848 D89 -3.13842 0.00003 -0.00148 0.00035 -0.00112 -3.13954 D90 0.00124 0.00009 0.00124 -0.00001 0.00123 0.00248 D91 3.13476 0.00001 0.00335 -0.00055 0.00279 3.13756 D92 0.07618 -0.00003 -0.02046 -0.00109 -0.02154 0.05464 D93 -0.00493 -0.00005 0.00068 -0.00020 0.00048 -0.00445 D94 -3.06352 -0.00010 -0.02314 -0.00073 -0.02386 -3.08738 D95 3.13938 0.00010 0.00308 -0.00024 0.00284 -3.14096 D96 -0.00604 0.00007 0.00327 -0.00035 0.00292 -0.00312 D97 -0.00245 0.00010 0.00173 0.00010 0.00183 -0.00062 D98 3.13531 0.00007 0.00192 -0.00001 0.00190 3.13721 D99 0.00304 -0.00010 -0.00281 0.00023 -0.00258 0.00045 D100 -3.13818 -0.00010 -0.00071 -0.00030 -0.00101 -3.13919 D101 -0.00127 0.00006 0.00192 -0.00011 0.00181 0.00054 D102 -3.12062 -0.00009 -0.01203 0.00014 -0.01189 -3.13251 D103 3.13996 0.00006 -0.00007 0.00039 0.00032 3.14028 D104 0.02061 -0.00008 -0.01402 0.00064 -0.01338 0.00723 D105 0.00513 -0.00021 -0.00467 -0.00005 -0.00471 0.00042 D106 -3.13045 -0.00017 -0.00496 0.00013 -0.00483 -3.13528 D107 0.00626 -0.00001 -0.00225 0.00031 -0.00194 0.00432 D108 3.06356 0.00003 0.02191 0.00081 0.02274 3.08630 D109 -3.14104 -0.00005 -0.00196 0.00014 -0.00182 3.14032 D110 -0.08374 -0.00001 0.02219 0.00065 0.02285 -0.06089 D111 3.13576 0.00008 0.00141 0.00588 0.00729 -3.14014 D112 -0.00177 -0.00003 -0.00261 0.00640 0.00379 0.00202 D113 -0.00678 0.00012 0.00255 0.00549 0.00803 0.00126 D114 3.13888 0.00001 -0.00148 0.00601 0.00453 -3.13978 D115 -3.14069 -0.00002 -0.00048 -0.00014 -0.00062 -3.14132 D116 -0.00058 0.00001 0.00028 0.00027 0.00055 -0.00003 D117 0.00175 -0.00005 -0.00151 0.00021 -0.00130 0.00045 D118 -3.14132 -0.00003 -0.00074 0.00062 -0.00012 -3.14144 D119 3.13982 0.00004 0.00133 0.00015 0.00148 3.14130 D120 -0.00018 0.00000 -0.00070 0.00027 -0.00043 -0.00061 D121 -0.00250 0.00007 0.00220 -0.00015 0.00205 -0.00045 D122 3.14068 0.00003 0.00018 -0.00003 0.00015 3.14083 D123 -0.00072 0.00000 0.00144 -0.00091 0.00053 -0.00018 D124 3.14077 0.00003 0.00131 -0.00048 0.00083 -3.14158 D125 3.14062 0.00000 0.00114 -0.00033 0.00081 3.14143 D126 -0.00108 0.00003 0.00101 0.00010 0.00111 0.00003 D127 -0.00039 0.00001 0.00029 -0.00019 0.00009 -0.00030 D128 -3.14051 -0.00001 -0.00048 -0.00061 -0.00108 -3.14159 D129 3.14094 0.00001 -0.00002 0.00039 0.00038 3.14132 D130 0.00082 -0.00001 -0.00078 -0.00002 -0.00080 0.00002 D131 -3.14053 0.00002 -0.00063 0.00071 0.00008 -3.14044 D132 0.00107 0.00000 -0.00078 0.00065 -0.00013 0.00094 D133 0.00119 -0.00001 -0.00048 0.00023 -0.00025 0.00093 D134 -3.14041 -0.00002 -0.00063 0.00017 -0.00047 -3.14087 D135 0.00224 -0.00006 -0.00201 0.00003 -0.00198 0.00026 D136 -3.14103 -0.00002 0.00013 -0.00010 0.00003 -3.14100 D137 -3.13945 -0.00004 -0.00212 0.00039 -0.00173 -3.14117 D138 0.00047 0.00000 0.00002 0.00027 0.00028 0.00075 D139 3.13929 0.00015 0.00231 0.00044 0.00276 -3.14113 D140 -0.00595 0.00025 0.00593 -0.00003 0.00591 -0.00005 D141 -3.14058 -0.00010 -0.00146 -0.00039 -0.00185 3.14076 D142 -0.02085 0.00004 0.01226 -0.00064 0.01162 -0.00923 D143 0.00470 -0.00020 -0.00511 0.00009 -0.00502 -0.00032 D144 3.12442 -0.00005 0.00861 -0.00016 0.00845 3.13287 D145 -3.14151 0.00001 -0.00003 0.00027 0.00024 -3.14127 D146 0.00035 -0.00001 -0.00020 0.00024 0.00004 0.00039 D147 0.00009 0.00000 -0.00018 0.00021 0.00002 0.00011 D148 -3.14125 -0.00002 -0.00035 0.00018 -0.00017 -3.14141 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.163404 0.001800 NO RMS Displacement 0.029872 0.001200 NO Predicted change in Energy=-3.705394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471079 -0.188396 -0.053631 2 6 0 2.104455 0.926909 0.517863 3 6 0 2.286353 -1.198941 -0.591915 4 6 0 3.486694 1.032681 0.551643 5 1 0 1.524195 1.721262 0.975520 6 6 0 3.666476 -1.094512 -0.569217 7 1 0 1.814635 -2.062133 -1.043949 8 6 0 4.296707 0.024412 0.004160 9 1 0 3.946702 1.898042 1.011400 10 1 0 4.269737 -1.881943 -1.003285 11 7 0 5.702812 0.132148 0.030777 12 6 0 6.329354 1.404489 -0.110275 13 6 0 7.373493 1.778285 0.745166 14 6 0 5.916675 2.293301 -1.111595 15 6 0 7.992363 3.016372 0.597048 16 1 0 7.697601 1.095070 1.520919 17 6 0 6.530329 3.535565 -1.243222 18 1 0 5.117108 2.006146 -1.784041 19 6 0 7.572729 3.903786 -0.393168 20 1 0 8.798939 3.291812 1.267333 21 1 0 6.201666 4.211772 -2.024606 22 1 0 8.053397 4.868849 -0.502743 23 6 0 6.514035 -1.025919 0.208833 24 6 0 7.657031 -1.215425 -0.578524 25 6 0 6.187536 -1.983012 1.178467 26 6 0 8.457238 -2.339259 -0.394165 27 1 0 7.915036 -0.479263 -1.330214 28 6 0 6.984459 -3.111750 1.345549 29 1 0 5.309773 -1.839028 1.796824 30 6 0 8.124560 -3.295986 0.564060 31 1 0 9.338171 -2.472397 -1.012168 32 1 0 6.719028 -3.843363 2.100561 33 1 0 8.746046 -4.173102 0.700992 34 6 0 0.023146 -0.331268 -0.103013 35 6 0 -1.920919 -1.105095 -0.380634 36 6 0 -2.121894 0.182609 0.078407 37 6 0 -5.486626 -0.723452 -0.243974 38 6 0 -7.651157 -1.339493 -0.463256 39 6 0 -7.617285 -0.013704 0.006444 40 1 0 -8.543848 -1.907759 -0.665155 41 6 0 -4.058320 -0.601431 -0.200277 42 6 0 -8.617906 0.930445 0.340068 43 1 0 -8.257740 1.896833 0.681531 44 6 0 -9.986101 0.801845 0.294406 45 6 0 -10.812968 1.896629 0.680884 46 6 0 -10.644276 -0.387361 -0.125599 47 7 0 -11.475449 2.791226 0.996669 48 7 0 -11.161924 -1.363100 -0.470271 49 7 0 -0.616933 -1.438095 -0.498651 50 7 0 -3.425817 0.512386 0.196106 51 6 0 -6.334916 -1.778110 -0.617750 52 1 0 -6.025577 -2.752513 -0.962737 53 7 0 -0.855982 0.687213 0.263441 54 1 0 -0.603087 1.618162 0.549990 55 7 0 -3.182179 -1.617801 -0.562376 56 1 0 -3.433667 -2.539244 -0.882872 57 7 0 -6.274048 0.320895 0.125843 58 1 0 -5.895547 1.203412 0.439237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974651 0.0235952 0.0222164 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9986055539 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.66D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000062 0.000234 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126250 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145795 0.000073525 0.000048669 2 6 -0.000098355 -0.000164208 -0.000062973 3 6 0.000110205 -0.000010417 -0.000065234 4 6 -0.000015702 0.000086456 -0.000020349 5 1 0.000071891 0.000043629 0.000060445 6 6 -0.000035876 -0.000049219 0.000052168 7 1 -0.000015246 0.000001037 0.000011056 8 6 0.000136670 0.000015812 -0.000031661 9 1 -0.000006971 -0.000004851 0.000017289 10 1 -0.000008491 -0.000005292 -0.000015359 11 7 -0.000171476 -0.000005193 0.000023422 12 6 0.000080917 0.000065834 0.000026570 13 6 -0.000036962 -0.000050752 -0.000009956 14 6 -0.000001694 -0.000016061 0.000007723 15 6 0.000024858 0.000020713 0.000028250 16 1 -0.000013069 -0.000013657 0.000007270 17 6 -0.000020823 0.000008192 -0.000041220 18 1 -0.000003044 -0.000016908 -0.000001944 19 6 0.000008616 0.000004295 0.000010423 20 1 0.000001442 -0.000005272 -0.000009773 21 1 -0.000006843 0.000000384 0.000014427 22 1 -0.000002360 -0.000005257 0.000004447 23 6 0.000098805 -0.000047173 -0.000062354 24 6 -0.000050909 0.000025831 0.000027157 25 6 0.000007435 0.000007599 -0.000011481 26 6 0.000014870 -0.000006799 -0.000015336 27 1 -0.000015970 0.000016395 -0.000014233 28 6 -0.000027464 -0.000017321 0.000048421 29 1 -0.000006882 0.000016413 0.000004992 30 6 0.000017723 -0.000013117 -0.000008445 31 1 -0.000000709 0.000010144 0.000008058 32 1 -0.000004583 -0.000002359 -0.000011275 33 1 -0.000001722 0.000009133 -0.000005495 34 6 0.000111282 0.000086880 0.000087302 35 6 0.000082034 -0.000038616 -0.000043931 36 6 0.000026943 -0.000092319 0.000013066 37 6 0.000095215 -0.000078001 -0.000012119 38 6 -0.000038439 0.000007071 0.000029426 39 6 -0.000056427 -0.000022372 -0.000009109 40 1 0.000022611 0.000001046 -0.000008943 41 6 -0.000053093 -0.000048681 0.000009251 42 6 0.000075292 -0.000018936 -0.000001150 43 1 -0.000005451 0.000003378 0.000009116 44 6 -0.000122068 0.000004511 -0.000001183 45 6 -0.000032116 0.000055829 0.000016858 46 6 -0.000038473 -0.000043500 -0.000017244 47 7 0.000057650 -0.000073178 -0.000021882 48 7 0.000032614 0.000064774 0.000021832 49 7 -0.000187813 -0.000026241 -0.000010817 50 7 0.000023438 0.000005287 -0.000011611 51 6 0.000047420 0.000062639 0.000000675 52 1 -0.000004064 -0.000003200 -0.000002783 53 7 0.000112274 0.000021055 -0.000065558 54 1 -0.000044000 0.000105039 0.000005185 55 7 0.000011090 0.000026263 0.000072897 56 1 -0.000014990 -0.000020333 -0.000067724 57 7 0.000002931 0.000047754 -0.000023802 58 1 0.000013655 0.000002318 0.000018549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187813 RMS 0.000048921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162940 RMS 0.000029642 Search for a local minimum. Step number 34 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 34 DE= -2.22D-05 DEPred=-3.71D-05 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 8.4090D-02 2.8692D-01 Trust test= 5.99D-01 RLast= 9.56D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00080 0.00132 0.00326 0.00554 0.01057 Eigenvalues --- 0.01431 0.01486 0.01698 0.01752 0.01809 Eigenvalues --- 0.01851 0.01852 0.01873 0.01893 0.01904 Eigenvalues --- 0.01914 0.01932 0.01962 0.02015 0.02038 Eigenvalues --- 0.02052 0.02059 0.02090 0.02093 0.02095 Eigenvalues --- 0.02103 0.02120 0.02125 0.02136 0.02143 Eigenvalues --- 0.02146 0.02150 0.02152 0.02158 0.02166 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02183 0.02189 0.02191 0.02192 0.02200 Eigenvalues --- 0.02207 0.02263 0.02368 0.02424 0.02437 Eigenvalues --- 0.02624 0.03733 0.04413 0.04904 0.04916 Eigenvalues --- 0.05085 0.07579 0.09402 0.12490 0.15186 Eigenvalues --- 0.15780 0.15928 0.15979 0.15989 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16016 0.16027 Eigenvalues --- 0.16083 0.16144 0.18184 0.19858 0.21176 Eigenvalues --- 0.21964 0.21978 0.21994 0.22104 0.22323 Eigenvalues --- 0.22602 0.22981 0.23205 0.23330 0.23567 Eigenvalues --- 0.23777 0.24148 0.24287 0.24432 0.24511 Eigenvalues --- 0.24795 0.24979 0.24994 0.25007 0.25084 Eigenvalues --- 0.25432 0.25509 0.26717 0.28012 0.30735 Eigenvalues --- 0.35262 0.35435 0.35479 0.35483 0.35484 Eigenvalues --- 0.35544 0.35556 0.35594 0.35599 0.35611 Eigenvalues --- 0.35618 0.35653 0.35700 0.35703 0.35750 Eigenvalues --- 0.36065 0.36192 0.36718 0.38759 0.39839 Eigenvalues --- 0.40074 0.40643 0.41059 0.41474 0.41498 Eigenvalues --- 0.41788 0.41954 0.41985 0.42114 0.42204 Eigenvalues --- 0.42241 0.42375 0.42878 0.43496 0.44011 Eigenvalues --- 0.44435 0.44958 0.44998 0.45279 0.45822 Eigenvalues --- 0.45875 0.45976 0.46131 0.46229 0.46431 Eigenvalues --- 0.46538 0.46565 0.46756 0.46772 0.47053 Eigenvalues --- 0.47105 0.48046 0.48354 0.49503 0.50388 Eigenvalues --- 0.51068 0.51970 0.53657 0.53874 0.56542 Eigenvalues --- 0.65598 1.29999 1.30909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.31041439D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01847 0.04002 0.06535 0.06664 0.80952 Iteration 1 RMS(Cart)= 0.00914508 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65348 -0.00007 0.00001 -0.00015 -0.00014 2.65335 R2 2.65614 0.00007 0.00024 0.00011 0.00035 2.65649 R3 2.75107 -0.00012 -0.00011 0.00004 -0.00007 2.75100 R4 2.62047 0.00001 0.00001 -0.00021 -0.00020 2.62027 R5 2.05029 0.00002 0.00004 0.00010 0.00014 2.05043 R6 2.61586 -0.00005 -0.00007 -0.00017 -0.00023 2.61563 R7 2.04576 0.00000 -0.00001 -0.00005 -0.00007 2.04569 R8 2.65402 0.00004 0.00007 0.00016 0.00024 2.65425 R9 2.04565 0.00000 0.00002 -0.00002 0.00001 2.04566 R10 2.65770 0.00002 0.00006 0.00003 0.00009 2.65779 R11 2.04613 0.00001 0.00004 -0.00002 0.00002 2.04616 R12 2.66542 -0.00011 -0.00040 -0.00029 -0.00068 2.66473 R13 2.69331 0.00000 -0.00003 0.00006 0.00003 2.69334 R14 2.69305 0.00001 0.00034 0.00003 0.00037 2.69341 R15 2.64678 -0.00005 -0.00001 -0.00004 -0.00005 2.64673 R16 2.64759 -0.00002 0.00004 -0.00004 0.00000 2.64760 R17 2.63059 0.00002 0.00009 -0.00012 -0.00002 2.63057 R18 2.04721 0.00001 0.00001 -0.00001 0.00000 2.04721 R19 2.63013 0.00000 0.00002 -0.00011 -0.00009 2.63004 R20 2.04750 0.00001 0.00002 -0.00001 0.00001 2.04751 R21 2.63488 0.00003 0.00005 -0.00010 -0.00006 2.63482 R22 2.04904 -0.00001 0.00000 0.00001 0.00001 2.04905 R23 2.63532 0.00004 0.00009 -0.00010 -0.00001 2.63531 R24 2.04914 -0.00001 0.00000 0.00001 0.00001 2.04915 R25 2.04789 -0.00001 0.00000 0.00001 0.00001 2.04790 R26 2.64716 -0.00007 -0.00016 -0.00005 -0.00021 2.64695 R27 2.64752 -0.00001 -0.00007 0.00000 -0.00007 2.64745 R28 2.63027 0.00001 0.00014 -0.00011 0.00003 2.63029 R29 2.04714 0.00002 0.00003 0.00000 0.00003 2.04717 R30 2.63008 0.00000 0.00002 -0.00011 -0.00010 2.62999 R31 2.04716 0.00001 0.00005 0.00000 0.00005 2.04721 R32 2.63493 0.00003 0.00007 -0.00013 -0.00005 2.63487 R33 2.04902 -0.00001 0.00000 0.00002 0.00001 2.04903 R34 2.63513 0.00004 0.00012 -0.00010 0.00001 2.63515 R35 2.04907 0.00000 -0.00001 0.00001 0.00001 2.04908 R36 2.04783 -0.00001 0.00000 0.00001 0.00001 2.04784 R37 2.52920 0.00010 0.00018 0.00015 0.00033 2.52953 R38 2.63511 -0.00002 0.00010 -0.00033 -0.00024 2.63486 R39 2.61117 -0.00001 -0.00011 0.00009 -0.00002 2.61115 R40 2.55302 -0.00016 -0.00029 -0.00018 -0.00047 2.55255 R41 2.59566 0.00000 0.00002 0.00022 0.00024 2.59590 R42 2.55136 -0.00001 -0.00003 -0.00005 -0.00009 2.55127 R43 2.59890 0.00006 0.00005 0.00019 0.00023 2.59914 R44 2.71020 -0.00005 -0.00002 0.00023 0.00020 2.71040 R45 2.65344 -0.00005 -0.00001 0.00013 0.00012 2.65356 R46 2.56854 0.00006 0.00006 -0.00030 -0.00024 2.56830 R47 2.65873 -0.00001 -0.00009 0.00025 0.00016 2.65890 R48 2.03581 -0.00002 0.00003 -0.00010 -0.00007 2.03574 R49 2.63801 0.00004 0.00011 -0.00020 -0.00009 2.63791 R50 2.67512 0.00002 0.00000 0.00014 0.00014 2.67526 R51 2.62563 0.00007 0.00011 -0.00020 -0.00009 2.62554 R52 2.53376 0.00001 -0.00005 0.00011 0.00006 2.53382 R53 2.62648 -0.00002 0.00015 -0.00016 -0.00001 2.62647 R54 2.05296 0.00000 0.00003 -0.00006 -0.00003 2.05293 R55 2.59834 0.00010 0.00007 0.00008 0.00015 2.59849 R56 2.69352 -0.00003 0.00003 -0.00002 0.00001 2.69353 R57 2.68834 -0.00002 -0.00003 0.00005 0.00002 2.68836 R58 2.18662 -0.00010 -0.00007 -0.00020 -0.00027 2.18635 R59 2.18656 -0.00008 -0.00005 -0.00014 -0.00019 2.18637 R60 2.03895 0.00000 0.00000 -0.00005 -0.00004 2.03891 R61 1.90172 0.00009 0.00001 -0.00001 0.00000 1.90172 R62 1.90387 0.00004 0.00005 -0.00009 -0.00005 1.90382 R63 1.90883 0.00001 0.00001 -0.00004 -0.00003 1.90880 A1 2.05476 -0.00002 -0.00030 -0.00007 -0.00038 2.05438 A2 2.14170 0.00007 0.00038 0.00024 0.00062 2.14232 A3 2.08673 -0.00005 -0.00007 -0.00017 -0.00025 2.08648 A4 2.11779 0.00002 0.00023 -0.00001 0.00022 2.11801 A5 2.10827 0.00009 0.00070 -0.00008 0.00062 2.10889 A6 2.05667 -0.00011 -0.00093 0.00009 -0.00083 2.05584 A7 2.11505 0.00003 0.00013 0.00015 0.00029 2.11534 A8 2.07195 -0.00003 0.00027 -0.00067 -0.00039 2.07155 A9 2.09606 0.00000 -0.00040 0.00052 0.00011 2.09617 A10 2.10673 0.00000 0.00000 0.00010 0.00011 2.10683 A11 2.08852 -0.00001 -0.00020 0.00013 -0.00007 2.08845 A12 2.08791 0.00001 0.00020 -0.00024 -0.00004 2.08787 A13 2.11004 -0.00001 0.00008 -0.00010 -0.00002 2.11002 A14 2.08754 -0.00001 -0.00014 0.00017 0.00003 2.08757 A15 2.08560 0.00002 0.00005 -0.00007 -0.00002 2.08558 A16 2.06195 -0.00001 -0.00014 -0.00007 -0.00021 2.06174 A17 2.10920 0.00001 0.00025 -0.00004 0.00021 2.10941 A18 2.11203 0.00000 -0.00012 0.00012 0.00000 2.11203 A19 2.09967 0.00003 0.00041 0.00014 0.00055 2.10022 A20 2.10338 0.00003 -0.00053 0.00022 -0.00030 2.10308 A21 2.08010 -0.00007 0.00011 -0.00036 -0.00025 2.07985 A22 2.10078 -0.00002 0.00012 -0.00010 0.00002 2.10081 A23 2.10317 -0.00003 -0.00017 0.00002 -0.00015 2.10302 A24 2.07920 0.00005 0.00005 0.00008 0.00013 2.07933 A25 2.09879 -0.00002 -0.00005 -0.00005 -0.00010 2.09869 A26 2.08527 -0.00001 0.00015 -0.00023 -0.00008 2.08519 A27 2.09913 0.00003 -0.00010 0.00028 0.00018 2.09931 A28 2.09896 -0.00001 0.00002 -0.00007 -0.00005 2.09891 A29 2.08609 -0.00001 0.00008 -0.00020 -0.00013 2.08597 A30 2.09813 0.00002 -0.00010 0.00027 0.00018 2.09830 A31 2.10345 -0.00002 0.00002 -0.00003 -0.00001 2.10344 A32 2.08387 0.00001 0.00002 0.00001 0.00003 2.08390 A33 2.09580 0.00001 -0.00004 0.00002 -0.00002 2.09578 A34 2.10319 -0.00002 -0.00004 -0.00001 -0.00005 2.10313 A35 2.08416 0.00001 0.00004 -0.00002 0.00002 2.08418 A36 2.09571 0.00001 0.00000 0.00003 0.00004 2.09575 A37 2.08266 0.00001 0.00000 0.00008 0.00009 2.08275 A38 2.10029 -0.00001 -0.00001 -0.00004 -0.00005 2.10024 A39 2.10023 -0.00001 0.00001 -0.00004 -0.00003 2.10020 A40 2.09923 -0.00002 0.00027 -0.00004 0.00023 2.09946 A41 2.10477 -0.00002 -0.00049 -0.00001 -0.00050 2.10427 A42 2.07915 0.00004 0.00022 0.00005 0.00027 2.07943 A43 2.09888 -0.00001 -0.00016 -0.00006 -0.00022 2.09867 A44 2.08566 -0.00001 0.00005 -0.00017 -0.00012 2.08554 A45 2.09864 0.00002 0.00010 0.00023 0.00034 2.09898 A46 2.09865 0.00000 0.00002 -0.00004 -0.00002 2.09863 A47 2.08642 -0.00002 -0.00003 -0.00018 -0.00021 2.08622 A48 2.09811 0.00001 0.00001 0.00022 0.00023 2.09834 A49 2.10350 0.00000 -0.00002 0.00001 -0.00001 2.10349 A50 2.08373 0.00000 0.00005 -0.00002 0.00003 2.08376 A51 2.09587 0.00000 -0.00003 0.00001 -0.00001 2.09586 A52 2.10368 -0.00003 -0.00017 -0.00003 -0.00020 2.10348 A53 2.08360 0.00001 0.00016 -0.00001 0.00015 2.08376 A54 2.09580 0.00002 0.00001 0.00004 0.00005 2.09585 A55 2.08238 0.00000 0.00011 0.00007 0.00018 2.08256 A56 2.10061 -0.00001 -0.00012 -0.00004 -0.00015 2.10046 A57 2.10020 0.00000 0.00001 -0.00004 -0.00003 2.10017 A58 2.17347 -0.00008 -0.00029 0.00015 -0.00013 2.17334 A59 2.14892 0.00008 0.00050 0.00023 0.00073 2.14965 A60 1.96080 0.00000 -0.00021 -0.00038 -0.00060 1.96020 A61 1.98134 -0.00003 -0.00009 -0.00059 -0.00068 1.98067 A62 1.83201 0.00003 0.00004 0.00014 0.00018 1.83219 A63 2.46983 0.00000 0.00006 0.00044 0.00050 2.47033 A64 1.97911 -0.00003 -0.00002 -0.00060 -0.00061 1.97850 A65 1.82632 0.00007 0.00014 0.00024 0.00038 1.82669 A66 2.47775 -0.00004 -0.00012 0.00035 0.00023 2.47799 A67 2.30997 0.00001 -0.00026 0.00080 0.00054 2.31051 A68 2.09820 0.00001 0.00026 -0.00056 -0.00030 2.09790 A69 1.87502 -0.00002 0.00000 -0.00024 -0.00024 1.87478 A70 2.18901 0.00001 0.00018 -0.00006 0.00012 2.18913 A71 1.88633 0.00001 -0.00005 0.00000 -0.00005 1.88629 A72 2.20785 -0.00002 -0.00013 0.00006 -0.00008 2.20777 A73 2.33249 0.00004 -0.00019 0.00039 0.00020 2.33268 A74 1.85344 -0.00002 0.00007 -0.00025 -0.00018 1.85326 A75 2.09726 -0.00001 0.00012 -0.00014 -0.00002 2.09725 A76 2.15255 -0.00001 0.00018 -0.00019 -0.00001 2.15254 A77 2.16234 0.00002 -0.00007 0.00080 0.00073 2.16307 A78 1.96830 -0.00001 -0.00011 -0.00061 -0.00072 1.96758 A79 2.01864 -0.00003 0.00006 -0.00037 -0.00031 2.01833 A80 2.25641 0.00008 0.00000 0.00065 0.00065 2.25706 A81 2.00813 -0.00005 -0.00006 -0.00028 -0.00034 2.00779 A82 2.09025 -0.00004 -0.00014 -0.00001 -0.00015 2.09010 A83 2.15119 0.00004 0.00028 -0.00011 0.00017 2.15137 A84 2.04174 0.00000 -0.00014 0.00012 -0.00002 2.04172 A85 1.80487 0.00004 0.00022 0.00063 0.00086 1.80573 A86 1.79970 0.00002 0.00010 0.00078 0.00088 1.80058 A87 1.87986 0.00003 0.00004 0.00010 0.00013 1.88000 A88 2.20213 -0.00001 -0.00003 -0.00004 -0.00007 2.20206 A89 2.20119 -0.00002 -0.00001 -0.00005 -0.00006 2.20113 A90 1.85144 -0.00009 -0.00006 0.00009 0.00005 1.85149 A91 2.20441 0.00011 0.00039 0.00003 0.00045 2.20486 A92 2.22565 -0.00002 -0.00039 -0.00012 -0.00047 2.22518 A93 1.84565 -0.00001 -0.00001 0.00028 0.00027 1.84592 A94 2.23026 0.00001 0.00020 -0.00020 0.00000 2.23026 A95 2.20724 0.00000 -0.00020 -0.00008 -0.00027 2.20697 A96 1.93013 0.00001 -0.00006 0.00039 0.00033 1.93046 A97 2.13961 -0.00001 0.00019 -0.00083 -0.00064 2.13897 A98 2.21345 0.00000 -0.00013 0.00044 0.00031 2.21375 A99 3.13238 -0.00001 -0.00060 0.00005 -0.00055 3.13183 A100 3.12444 0.00000 0.00039 0.00134 0.00173 3.12617 A101 3.14287 0.00000 0.00004 0.00004 0.00008 3.14296 A102 3.14118 0.00000 -0.00002 0.00005 0.00003 3.14120 D1 0.00070 0.00001 0.00001 0.00020 0.00022 0.00092 D2 -3.10788 0.00002 -0.00006 -0.00006 -0.00011 -3.10799 D3 3.13962 0.00001 -0.00024 0.00027 0.00003 3.13965 D4 0.03105 0.00002 -0.00031 0.00001 -0.00030 0.03074 D5 -0.00850 0.00000 0.00053 0.00000 0.00052 -0.00798 D6 -3.13276 -0.00001 0.00034 -0.00042 -0.00008 -3.13284 D7 3.13567 0.00001 0.00077 -0.00007 0.00071 3.13638 D8 0.01141 -0.00001 0.00059 -0.00048 0.00010 0.01151 D9 -3.00345 0.00001 -0.00637 0.00001 -0.00635 -3.00981 D10 0.13767 0.00003 -0.00682 0.00018 -0.00664 0.13103 D11 0.13542 0.00001 -0.00663 0.00008 -0.00655 0.12888 D12 -3.00664 0.00003 -0.00708 0.00025 -0.00683 -3.01347 D13 0.00696 -0.00002 -0.00056 -0.00010 -0.00066 0.00630 D14 -3.12665 0.00000 -0.00061 0.00040 -0.00021 -3.12686 D15 3.11649 -0.00002 -0.00046 0.00014 -0.00031 3.11617 D16 -0.01713 0.00000 -0.00052 0.00065 0.00014 -0.01699 D17 0.00872 -0.00002 -0.00053 -0.00030 -0.00083 0.00789 D18 -3.12710 0.00000 -0.00068 0.00007 -0.00061 -3.12771 D19 3.13274 0.00000 -0.00033 0.00011 -0.00022 3.13252 D20 -0.00307 0.00001 -0.00049 0.00048 0.00000 -0.00308 D21 -0.00680 0.00000 0.00056 -0.00020 0.00036 -0.00643 D22 3.13589 0.00001 0.00089 0.00018 0.00106 3.13695 D23 3.12682 -0.00002 0.00061 -0.00070 -0.00009 3.12673 D24 -0.01368 -0.00001 0.00094 -0.00033 0.00061 -0.01307 D25 -0.00095 0.00001 -0.00002 0.00039 0.00038 -0.00057 D26 3.13955 0.00000 -0.00035 0.00002 -0.00033 3.13923 D27 3.13487 0.00000 0.00014 0.00002 0.00016 3.13503 D28 -0.00781 -0.00001 -0.00019 -0.00035 -0.00054 -0.00835 D29 -0.61011 0.00000 -0.00174 0.00233 0.00059 -0.60952 D30 2.52316 0.00000 -0.00281 0.00289 0.00008 2.52324 D31 2.53260 0.00001 -0.00140 0.00271 0.00132 2.53392 D32 -0.61731 0.00001 -0.00247 0.00327 0.00080 -0.61651 D33 2.34350 0.00000 0.00272 -0.00079 0.00193 2.34543 D34 -0.80653 0.00000 0.00282 -0.00085 0.00197 -0.80456 D35 -0.78988 0.00000 0.00378 -0.00134 0.00244 -0.78745 D36 2.34327 -0.00001 0.00389 -0.00141 0.00248 2.34575 D37 2.37616 -0.00001 -0.00055 -0.00171 -0.00226 2.37390 D38 -0.77485 -0.00001 -0.00024 -0.00191 -0.00216 -0.77701 D39 -0.77366 0.00000 -0.00161 -0.00116 -0.00277 -0.77643 D40 2.35851 -0.00001 -0.00130 -0.00135 -0.00266 2.35586 D41 3.13079 0.00000 0.00020 -0.00017 0.00003 3.13081 D42 -0.00754 0.00000 0.00030 -0.00030 0.00000 -0.00754 D43 -0.00248 0.00000 0.00009 -0.00010 -0.00001 -0.00250 D44 -3.14081 0.00000 0.00020 -0.00024 -0.00004 -3.14085 D45 3.13947 0.00000 -0.00014 0.00012 -0.00002 3.13946 D46 -0.00370 0.00000 -0.00006 0.00003 -0.00003 -0.00373 D47 -0.01045 0.00000 -0.00003 0.00006 0.00002 -0.01043 D48 3.12956 0.00000 0.00004 -0.00004 0.00001 3.12957 D49 0.01172 0.00000 -0.00007 0.00007 0.00000 0.01171 D50 3.14099 0.00001 -0.00007 0.00023 0.00016 3.14115 D51 -3.13317 0.00000 -0.00018 0.00021 0.00003 -3.13314 D52 -0.00389 0.00001 -0.00018 0.00037 0.00019 -0.00370 D53 0.01433 0.00000 -0.00004 0.00002 -0.00002 0.01431 D54 3.13898 0.00001 -0.00007 0.00024 0.00017 3.13915 D55 -3.12567 0.00000 -0.00012 0.00012 0.00000 -3.12567 D56 -0.00102 0.00001 -0.00015 0.00034 0.00019 -0.00084 D57 -0.00791 0.00000 0.00000 0.00001 0.00000 -0.00791 D58 3.13636 0.00000 0.00004 -0.00005 -0.00002 3.13635 D59 -3.13711 0.00000 0.00000 -0.00015 -0.00016 -3.13727 D60 0.00717 0.00000 0.00003 -0.00022 -0.00018 0.00699 D61 -0.00510 0.00000 0.00006 -0.00005 0.00001 -0.00510 D62 3.13380 0.00000 0.00002 0.00001 0.00003 3.13383 D63 -3.12964 0.00000 0.00009 -0.00028 -0.00019 -3.12983 D64 0.00927 0.00000 0.00005 -0.00022 -0.00017 0.00910 D65 3.12915 -0.00001 0.00034 -0.00041 -0.00007 3.12908 D66 -0.00950 -0.00001 0.00048 -0.00047 0.00002 -0.00948 D67 -0.00316 0.00000 0.00004 -0.00022 -0.00018 -0.00334 D68 3.14137 0.00000 0.00019 -0.00027 -0.00008 3.14129 D69 3.14086 0.00001 -0.00031 0.00040 0.00010 3.14096 D70 0.00032 0.00000 -0.00019 0.00017 -0.00002 0.00030 D71 -0.01004 0.00000 0.00000 0.00021 0.00020 -0.00984 D72 3.13260 -0.00001 0.00012 -0.00003 0.00009 3.13269 D73 0.01227 0.00000 -0.00004 0.00007 0.00002 0.01229 D74 3.14047 0.00001 -0.00010 0.00032 0.00022 3.14068 D75 -3.13229 0.00000 -0.00019 0.00012 -0.00007 -3.13236 D76 -0.00409 0.00001 -0.00025 0.00037 0.00012 -0.00396 D77 0.01433 0.00000 -0.00004 -0.00005 -0.00008 0.01425 D78 3.14108 0.00000 -0.00006 0.00013 0.00007 3.14115 D79 -3.12832 0.00001 -0.00016 0.00019 0.00003 -3.12829 D80 -0.00157 0.00001 -0.00018 0.00037 0.00019 -0.00139 D81 -0.00806 0.00000 0.00000 0.00010 0.00010 -0.00796 D82 3.13477 0.00000 -0.00003 0.00004 0.00001 3.13477 D83 -3.13616 0.00000 0.00006 -0.00016 -0.00010 -3.13626 D84 0.00666 0.00000 0.00002 -0.00021 -0.00019 0.00647 D85 -0.00524 0.00000 0.00003 -0.00010 -0.00007 -0.00531 D86 3.13512 0.00000 0.00007 -0.00005 0.00002 3.13515 D87 -3.13189 0.00000 0.00006 -0.00028 -0.00022 -3.13211 D88 0.00848 0.00000 0.00010 -0.00023 -0.00013 0.00835 D89 -3.13954 0.00000 -0.00041 0.00008 -0.00033 -3.13988 D90 0.00248 -0.00002 0.00000 -0.00007 -0.00008 0.00240 D91 3.13756 0.00002 0.00068 -0.00014 0.00054 3.13809 D92 0.05464 0.00001 0.00029 -0.00030 0.00000 0.05463 D93 -0.00445 0.00003 0.00028 0.00001 0.00028 -0.00417 D94 -3.08738 0.00002 -0.00011 -0.00015 -0.00026 -3.08763 D95 -3.14096 0.00001 0.00030 -0.00023 0.00007 -3.14089 D96 -0.00312 0.00002 0.00045 -0.00011 0.00033 -0.00279 D97 -0.00062 0.00001 -0.00007 0.00000 -0.00006 -0.00069 D98 3.13721 0.00002 0.00008 0.00012 0.00020 3.13741 D99 0.00045 0.00000 -0.00028 0.00012 -0.00016 0.00029 D100 -3.13919 0.00000 0.00029 -0.00025 0.00005 -3.13914 D101 0.00054 -0.00001 0.00006 -0.00012 -0.00006 0.00048 D102 -3.13251 -0.00003 -0.00037 -0.00047 -0.00084 -3.13336 D103 3.14028 -0.00001 -0.00049 0.00023 -0.00026 3.14002 D104 0.00723 -0.00002 -0.00091 -0.00013 -0.00105 0.00619 D105 0.00042 0.00000 0.00005 0.00011 0.00016 0.00058 D106 -3.13528 -0.00002 -0.00019 -0.00007 -0.00025 -3.13553 D107 0.00432 -0.00003 -0.00041 0.00006 -0.00035 0.00397 D108 3.08630 -0.00001 0.00000 0.00023 0.00024 3.08654 D109 3.14032 -0.00001 -0.00019 0.00023 0.00004 3.14036 D110 -0.06089 0.00000 0.00022 0.00040 0.00063 -0.06026 D111 -3.14014 -0.00002 -0.00607 0.00032 -0.00575 3.13730 D112 0.00202 0.00000 -0.00658 0.00095 -0.00563 -0.00362 D113 0.00126 -0.00001 -0.00569 0.00062 -0.00507 -0.00381 D114 -3.13978 0.00000 -0.00620 0.00125 -0.00495 3.13846 D115 -3.14132 0.00000 0.00015 0.00004 0.00019 -3.14113 D116 -0.00003 0.00000 -0.00030 0.00015 -0.00015 -0.00017 D117 0.00045 -0.00001 -0.00020 -0.00023 -0.00043 0.00003 D118 -3.14144 0.00000 -0.00065 -0.00012 -0.00077 3.14098 D119 3.14130 0.00000 -0.00014 -0.00014 -0.00028 3.14102 D120 -0.00061 -0.00001 -0.00028 -0.00007 -0.00035 -0.00095 D121 -0.00045 0.00001 0.00015 0.00010 0.00025 -0.00020 D122 3.14083 0.00000 0.00002 0.00016 0.00018 3.14101 D123 -0.00018 0.00000 0.00094 -0.00001 0.00092 0.00074 D124 -3.14158 0.00000 0.00050 -0.00004 0.00046 -3.14112 D125 3.14143 0.00000 0.00036 -0.00019 0.00017 -3.14159 D126 0.00003 0.00000 -0.00007 -0.00022 -0.00029 -0.00026 D127 -0.00030 0.00000 0.00017 0.00028 0.00045 0.00015 D128 -3.14159 0.00000 0.00062 0.00017 0.00078 -3.14081 D129 3.14132 0.00000 -0.00042 0.00010 -0.00032 3.14100 D130 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00004 D131 -3.14044 -0.00001 -0.00070 -0.00012 -0.00083 -3.14127 D132 0.00094 -0.00001 -0.00063 -0.00008 -0.00072 0.00022 D133 0.00093 -0.00001 -0.00022 -0.00009 -0.00032 0.00062 D134 -3.14087 -0.00001 -0.00015 -0.00005 -0.00020 -3.14108 D135 0.00026 0.00000 -0.00005 0.00007 0.00003 0.00028 D136 -3.14100 0.00001 0.00009 0.00001 0.00010 -3.14090 D137 -3.14117 0.00000 -0.00041 0.00005 -0.00036 -3.14153 D138 0.00075 0.00001 -0.00027 -0.00002 -0.00029 0.00047 D139 -3.14113 0.00001 -0.00047 0.00038 -0.00009 -3.14122 D140 -0.00005 0.00000 -0.00001 -0.00019 -0.00020 -0.00024 D141 3.14076 0.00000 0.00043 -0.00038 0.00006 3.14082 D142 -0.00923 0.00001 0.00086 -0.00002 0.00083 -0.00840 D143 -0.00032 0.00001 -0.00003 0.00020 0.00016 -0.00016 D144 3.13287 0.00002 0.00039 0.00055 0.00094 3.13381 D145 -3.14127 0.00000 -0.00027 0.00004 -0.00023 -3.14150 D146 0.00039 0.00000 -0.00025 0.00007 -0.00018 0.00021 D147 0.00011 0.00000 -0.00020 0.00009 -0.00012 -0.00001 D148 -3.14141 0.00000 -0.00018 0.00011 -0.00006 -3.14148 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.062415 0.001800 NO RMS Displacement 0.009150 0.001200 NO Predicted change in Energy=-1.746342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471198 -0.185025 -0.057246 2 6 0 2.105021 0.931457 0.511268 3 6 0 2.286590 -1.197814 -0.591599 4 6 0 3.487191 1.036519 0.545811 5 1 0 1.525584 1.728175 0.966026 6 6 0 3.666664 -1.094691 -0.567436 7 1 0 1.814509 -2.062009 -1.041249 8 6 0 4.297249 0.025740 0.002719 9 1 0 3.947275 1.903125 1.003148 10 1 0 4.269747 -1.884201 -0.997992 11 7 0 5.703068 0.131981 0.031181 12 6 0 6.331921 1.402958 -0.112029 13 6 0 7.376850 1.776252 0.742620 14 6 0 5.920540 2.290781 -1.114762 15 6 0 7.997827 3.013003 0.592293 16 1 0 7.699784 1.093665 1.519414 17 6 0 6.536325 3.531701 -1.248581 18 1 0 5.120315 2.003734 -1.786482 19 6 0 7.579526 3.899447 -0.399314 20 1 0 8.805125 3.288140 1.261844 21 1 0 6.208588 4.207268 -2.030914 22 1 0 8.061862 4.863492 -0.510563 23 6 0 6.512493 -1.026841 0.214009 24 6 0 7.654931 -1.221903 -0.572602 25 6 0 6.184007 -1.978886 1.187879 26 6 0 8.452964 -2.346449 -0.383126 27 1 0 7.914091 -0.489443 -1.327529 28 6 0 6.978701 -3.108352 1.360148 29 1 0 5.306436 -1.830154 1.805430 30 6 0 8.118446 -3.298111 0.579449 31 1 0 9.333729 -2.484056 -1.000399 32 1 0 6.711856 -3.836171 2.118329 33 1 0 8.738328 -4.175755 0.720269 34 6 0 0.023315 -0.327701 -0.107629 35 6 0 -1.920702 -1.102212 -0.388631 36 6 0 -2.122241 0.183751 0.074996 37 6 0 -5.487226 -0.722807 -0.250931 38 6 0 -7.652079 -1.336564 -0.474661 39 6 0 -7.617754 -0.014822 0.006531 40 1 0 -8.544858 -1.902830 -0.681531 41 6 0 -4.058829 -0.600710 -0.206861 42 6 0 -8.617909 0.926664 0.349257 43 1 0 -8.256904 1.889577 0.699490 44 6 0 -9.986341 0.799857 0.303303 45 6 0 -10.811678 1.891900 0.700666 46 6 0 -10.646211 -0.384610 -0.127343 47 7 0 -11.472294 2.784486 1.025399 48 7 0 -11.166989 -1.355570 -0.480362 49 7 0 -0.616571 -1.433431 -0.507216 50 7 0 -3.426478 0.511851 0.193386 51 6 0 -6.336012 -1.773876 -0.633820 52 1 0 -6.027029 -2.745029 -0.988093 53 7 0 -0.856639 0.688776 0.261906 54 1 0 -0.604984 1.618969 0.551982 55 7 0 -3.181759 -1.615025 -0.572440 56 1 0 -3.432669 -2.535209 -0.896905 57 7 0 -6.274386 0.318229 0.128197 58 1 0 -5.895134 1.197709 0.449083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973994 0.0235891 0.0222169 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.8941295581 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.67D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000010 0.000099 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126110 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061126 -0.000042943 -0.000008698 2 6 -0.000186084 -0.000019183 0.000003462 3 6 -0.000058976 0.000022876 -0.000017738 4 6 0.000132129 0.000000049 -0.000025177 5 1 0.000020929 -0.000007601 0.000002196 6 6 0.000022654 -0.000001116 0.000015486 7 1 -0.000006390 -0.000023636 -0.000006430 8 6 -0.000093682 0.000050047 0.000031083 9 1 -0.000008648 -0.000009742 0.000014076 10 1 -0.000017832 0.000000268 -0.000013693 11 7 0.000110645 -0.000009940 -0.000001056 12 6 -0.000000127 0.000012264 0.000014487 13 6 -0.000043816 -0.000056215 -0.000005758 14 6 0.000000113 -0.000039832 0.000004491 15 6 0.000044950 0.000011053 0.000033667 16 1 0.000000046 0.000002758 0.000008814 17 6 -0.000032097 0.000023464 -0.000042006 18 1 0.000008106 0.000002665 -0.000007384 19 6 0.000026606 0.000049668 0.000002644 20 1 -0.000007239 -0.000005019 -0.000007621 21 1 0.000001689 -0.000003646 0.000012963 22 1 -0.000003836 -0.000008307 0.000003886 23 6 -0.000025342 0.000001121 -0.000030506 24 6 -0.000040249 0.000039060 0.000020581 25 6 -0.000002655 0.000030117 0.000002827 26 6 0.000041223 0.000015456 -0.000032420 27 1 -0.000000034 -0.000001109 -0.000011829 28 6 -0.000024031 -0.000032662 0.000039631 29 1 0.000009851 -0.000002454 0.000005743 30 6 0.000034113 -0.000057302 -0.000000930 31 1 -0.000008545 0.000005481 0.000006359 32 1 0.000000581 0.000004461 -0.000010997 33 1 -0.000004372 0.000009589 -0.000002681 34 6 -0.000124473 -0.000097995 0.000000349 35 6 0.000096800 0.000159352 0.000034367 36 6 -0.000186280 -0.000173669 -0.000045753 37 6 0.000113135 -0.000151113 -0.000082428 38 6 -0.000038149 0.000124272 0.000008067 39 6 -0.000116941 -0.000096162 -0.000007057 40 1 -0.000024292 -0.000010760 -0.000006186 41 6 0.000249237 0.000062735 -0.000011917 42 6 0.000047593 0.000008846 0.000009702 43 1 0.000007850 0.000019016 0.000006775 44 6 0.000021681 -0.000071830 -0.000023999 45 6 0.000181494 -0.000180584 -0.000071675 46 6 -0.000017474 0.000183800 0.000069422 47 7 -0.000144095 0.000168173 0.000064562 48 7 -0.000003299 -0.000157337 -0.000059914 49 7 0.000145289 -0.000256013 -0.000078069 50 7 -0.000161838 0.000254316 0.000139668 51 6 0.000134584 -0.000012173 0.000033078 52 1 0.000002682 -0.000021847 -0.000001719 53 7 -0.000062369 0.000084205 -0.000041924 54 1 -0.000015320 0.000093906 0.000028726 55 7 0.000053794 -0.000059691 0.000025879 56 1 0.000006529 -0.000060558 -0.000053996 57 7 0.000025368 0.000179939 0.000040192 58 1 -0.000020063 0.000051484 0.000026378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256013 RMS 0.000071945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306023 RMS 0.000054468 Search for a local minimum. Step number 35 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 34 35 DE= 1.40D-06 DEPred=-1.75D-07 R=-8.01D+00 Trust test=-8.01D+00 RLast= 1.92D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- -1.23870 0.00011 0.00197 0.00408 0.00825 Eigenvalues --- 0.01423 0.01480 0.01577 0.01765 0.01815 Eigenvalues --- 0.01846 0.01866 0.01884 0.01895 0.01901 Eigenvalues --- 0.01915 0.01940 0.01949 0.02026 0.02039 Eigenvalues --- 0.02051 0.02065 0.02092 0.02093 0.02095 Eigenvalues --- 0.02106 0.02112 0.02129 0.02136 0.02141 Eigenvalues --- 0.02146 0.02148 0.02153 0.02160 0.02171 Eigenvalues --- 0.02171 0.02172 0.02175 0.02181 0.02181 Eigenvalues --- 0.02189 0.02191 0.02191 0.02196 0.02198 Eigenvalues --- 0.02204 0.02248 0.02306 0.02423 0.02427 Eigenvalues --- 0.02490 0.03631 0.04430 0.04710 0.04912 Eigenvalues --- 0.04932 0.07215 0.08041 0.12411 0.14270 Eigenvalues --- 0.15622 0.15917 0.15967 0.15981 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16015 0.16018 Eigenvalues --- 0.16038 0.16182 0.16978 0.19649 0.21002 Eigenvalues --- 0.21246 0.21991 0.22000 0.22027 0.22160 Eigenvalues --- 0.22203 0.22722 0.23039 0.23158 0.23519 Eigenvalues --- 0.23604 0.23638 0.24120 0.24317 0.24350 Eigenvalues --- 0.24872 0.24887 0.24996 0.25007 0.25055 Eigenvalues --- 0.25109 0.25435 0.26699 0.27279 0.30274 Eigenvalues --- 0.34067 0.35266 0.35473 0.35478 0.35483 Eigenvalues --- 0.35484 0.35543 0.35556 0.35586 0.35603 Eigenvalues --- 0.35606 0.35618 0.35652 0.35701 0.35702 Eigenvalues --- 0.35797 0.36162 0.36466 0.37611 0.39217 Eigenvalues --- 0.39608 0.39989 0.40510 0.41056 0.41483 Eigenvalues --- 0.41666 0.41775 0.41940 0.41984 0.42112 Eigenvalues --- 0.42201 0.42241 0.42624 0.42762 0.43764 Eigenvalues --- 0.44092 0.44394 0.45064 0.45325 0.45776 Eigenvalues --- 0.45853 0.45959 0.45994 0.46145 0.46252 Eigenvalues --- 0.46502 0.46625 0.46686 0.46753 0.46773 Eigenvalues --- 0.47090 0.47120 0.48279 0.49092 0.49328 Eigenvalues --- 0.49704 0.50832 0.53395 0.53815 0.55318 Eigenvalues --- 0.59291 1.14587 1.30028 Use linear search instead of GDIIS. RFO step: Lambda=-1.23869832D+00 EMin=-1.23869831D+00 I= 1 Eig= -1.24D+00 Dot1= -1.46D-06 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.46D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 2.80D-06. Quartic linear search produced a step of -0.82382. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04778909 RMS(Int)= 0.00039113 Iteration 2 RMS(Cart)= 0.00094062 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65335 -0.00004 0.00011 0.00725 0.00737 2.66071 R2 2.65649 -0.00004 -0.00028 0.00088 0.00060 2.65708 R3 2.75100 -0.00017 0.00005 0.00502 0.00507 2.75607 R4 2.62027 0.00010 0.00016 -0.01912 -0.01896 2.60131 R5 2.05043 -0.00002 -0.00012 0.00310 0.00299 2.05342 R6 2.61563 0.00002 0.00019 -0.00294 -0.00274 2.61289 R7 2.04569 0.00002 0.00005 -0.00195 -0.00189 2.04380 R8 2.65425 -0.00003 -0.00019 0.00813 0.00793 2.66218 R9 2.04566 -0.00001 -0.00001 0.00067 0.00067 2.04633 R10 2.65779 0.00003 -0.00008 -0.00232 -0.00240 2.65539 R11 2.04616 0.00000 -0.00002 -0.00047 -0.00049 2.04567 R12 2.66473 0.00008 0.00056 -0.02548 -0.02491 2.63982 R13 2.69334 -0.00001 -0.00002 0.01108 0.01105 2.70440 R14 2.69341 -0.00002 -0.00030 0.00309 0.00279 2.69620 R15 2.64673 -0.00002 0.00004 -0.00221 -0.00217 2.64456 R16 2.64760 0.00000 0.00000 -0.00792 -0.00792 2.63968 R17 2.63057 0.00004 0.00002 -0.00358 -0.00356 2.62701 R18 2.04721 0.00000 0.00000 0.00045 0.00045 2.04766 R19 2.63004 0.00003 0.00008 0.00000 0.00007 2.63011 R20 2.04751 0.00000 -0.00001 0.00113 0.00112 2.04863 R21 2.63482 0.00004 0.00005 -0.00052 -0.00048 2.63435 R22 2.04905 -0.00001 -0.00001 0.00081 0.00080 2.04985 R23 2.63531 0.00005 0.00001 -0.00468 -0.00468 2.63063 R24 2.04915 -0.00001 -0.00001 0.00062 0.00062 2.04977 R25 2.04790 -0.00001 -0.00001 0.00110 0.00109 2.04898 R26 2.64695 -0.00002 0.00017 0.00215 0.00233 2.64927 R27 2.64745 0.00001 0.00006 0.00004 0.00010 2.64755 R28 2.63029 0.00003 -0.00002 0.00043 0.00041 2.63070 R29 2.04717 0.00001 -0.00003 -0.00074 -0.00077 2.04640 R30 2.62999 0.00004 0.00008 -0.00574 -0.00566 2.62433 R31 2.04721 0.00000 -0.00004 -0.00024 -0.00028 2.04693 R32 2.63487 0.00004 0.00005 -0.00476 -0.00472 2.63016 R33 2.04903 -0.00001 -0.00001 0.00099 0.00098 2.05001 R34 2.63515 0.00005 -0.00001 -0.00465 -0.00466 2.63049 R35 2.04908 -0.00001 -0.00001 0.00096 0.00096 2.05004 R36 2.04784 -0.00001 -0.00001 0.00099 0.00098 2.04882 R37 2.52953 -0.00007 -0.00027 -0.01864 -0.01892 2.51061 R38 2.63486 0.00010 0.00020 0.00994 0.01014 2.64500 R39 2.61115 0.00007 0.00001 0.00923 0.00924 2.62039 R40 2.55255 -0.00002 0.00039 -0.02164 -0.02126 2.53129 R41 2.59590 -0.00021 -0.00020 -0.01287 -0.01306 2.58284 R42 2.55127 -0.00004 0.00007 -0.00530 -0.00525 2.54602 R43 2.59914 -0.00014 -0.00019 -0.02178 -0.02196 2.57717 R44 2.71040 -0.00017 -0.00017 0.00358 0.00341 2.71381 R45 2.65356 -0.00007 -0.00010 0.00837 0.00827 2.66183 R46 2.56830 0.00017 0.00020 -0.02463 -0.02444 2.54386 R47 2.65890 -0.00006 -0.00013 -0.00005 -0.00018 2.65872 R48 2.03574 0.00003 0.00006 0.00421 0.00427 2.04001 R49 2.63791 0.00006 0.00008 -0.00827 -0.00818 2.62974 R50 2.67526 -0.00009 -0.00011 -0.00353 -0.00365 2.67161 R51 2.62554 0.00005 0.00007 -0.01364 -0.01357 2.61197 R52 2.53382 -0.00008 -0.00005 -0.02539 -0.02544 2.50838 R53 2.62647 0.00002 0.00001 0.00983 0.00984 2.63631 R54 2.05293 0.00002 0.00002 -0.00112 -0.00110 2.05183 R55 2.59849 -0.00003 -0.00012 -0.02266 -0.02278 2.57571 R56 2.69353 -0.00003 -0.00001 0.00991 0.00990 2.70343 R57 2.68836 -0.00002 -0.00002 0.00664 0.00662 2.69498 R58 2.18635 0.00023 0.00022 -0.04015 -0.03993 2.14642 R59 2.18637 0.00015 0.00015 -0.02424 -0.02408 2.16228 R60 2.03891 0.00002 0.00004 -0.00380 -0.00376 2.03514 R61 1.90172 0.00009 0.00000 -0.01809 -0.01809 1.88363 R62 1.90382 0.00007 0.00004 -0.00735 -0.00731 1.89651 R63 1.90880 0.00005 0.00002 -0.00305 -0.00302 1.90577 A1 2.05438 0.00004 0.00031 -0.01244 -0.01212 2.04226 A2 2.14232 -0.00005 -0.00051 0.02204 0.02153 2.16384 A3 2.08648 0.00000 0.00020 -0.00961 -0.00941 2.07707 A4 2.11801 -0.00002 -0.00018 0.00883 0.00864 2.12665 A5 2.10889 0.00002 -0.00051 0.01743 0.01692 2.12581 A6 2.05584 -0.00001 0.00068 -0.02628 -0.02559 2.03025 A7 2.11534 -0.00002 -0.00024 0.00575 0.00552 2.12086 A8 2.07155 0.00002 0.00032 0.01324 0.01356 2.08511 A9 2.09617 0.00001 -0.00009 -0.01899 -0.01909 2.07708 A10 2.10683 -0.00001 -0.00009 0.00258 0.00248 2.10932 A11 2.08845 0.00000 0.00006 -0.00891 -0.00885 2.07960 A12 2.08787 0.00001 0.00003 0.00634 0.00638 2.09426 A13 2.11002 0.00001 0.00002 0.00234 0.00235 2.11237 A14 2.08757 -0.00003 -0.00003 -0.00431 -0.00434 2.08323 A15 2.08558 0.00001 0.00001 0.00198 0.00200 2.08758 A16 2.06174 0.00000 0.00017 -0.00704 -0.00687 2.05487 A17 2.10941 0.00001 -0.00017 -0.00725 -0.00742 2.10200 A18 2.11203 -0.00001 0.00000 0.01428 0.01429 2.12632 A19 2.10022 0.00000 -0.00045 -0.01642 -0.01687 2.08335 A20 2.10308 0.00004 0.00025 0.01290 0.01315 2.11623 A21 2.07985 -0.00004 0.00020 0.00352 0.00372 2.08357 A22 2.10081 -0.00002 -0.00002 0.00231 0.00229 2.10310 A23 2.10302 0.00001 0.00012 -0.00705 -0.00693 2.09609 A24 2.07933 0.00001 -0.00010 0.00475 0.00465 2.08398 A25 2.09869 0.00000 0.00008 -0.00240 -0.00231 2.09638 A26 2.08519 0.00000 0.00006 0.00451 0.00457 2.08976 A27 2.09931 -0.00001 -0.00015 -0.00212 -0.00227 2.09704 A28 2.09891 0.00001 0.00004 -0.00191 -0.00187 2.09705 A29 2.08597 0.00000 0.00011 0.00475 0.00486 2.09083 A30 2.09830 -0.00001 -0.00015 -0.00284 -0.00299 2.09531 A31 2.10344 0.00000 0.00001 -0.00154 -0.00153 2.10191 A32 2.08390 0.00000 -0.00002 0.00164 0.00162 2.08552 A33 2.09578 0.00000 0.00001 -0.00011 -0.00010 2.09568 A34 2.10313 -0.00001 0.00004 -0.00140 -0.00136 2.10177 A35 2.08418 0.00000 -0.00002 0.00103 0.00101 2.08520 A36 2.09575 0.00000 -0.00003 0.00037 0.00034 2.09609 A37 2.08275 -0.00001 -0.00007 0.00250 0.00242 2.08517 A38 2.10024 0.00000 0.00004 -0.00134 -0.00129 2.09894 A39 2.10020 0.00000 0.00003 -0.00116 -0.00113 2.09907 A40 2.09946 -0.00005 -0.00019 0.01290 0.01271 2.11216 A41 2.10427 0.00005 0.00041 -0.01076 -0.01034 2.09392 A42 2.07943 0.00000 -0.00022 -0.00213 -0.00236 2.07707 A43 2.09867 0.00001 0.00018 -0.00291 -0.00273 2.09594 A44 2.08554 0.00000 0.00010 0.00798 0.00808 2.09361 A45 2.09898 -0.00001 -0.00028 -0.00507 -0.00535 2.09363 A46 2.09863 0.00000 0.00002 0.00230 0.00231 2.10094 A47 2.08622 0.00000 0.00017 0.00654 0.00671 2.09293 A48 2.09834 -0.00001 -0.00019 -0.00884 -0.00902 2.08932 A49 2.10349 0.00000 0.00001 0.00244 0.00245 2.10594 A50 2.08376 0.00000 -0.00002 -0.00118 -0.00120 2.08256 A51 2.09586 0.00000 0.00001 -0.00127 -0.00126 2.09460 A52 2.10348 -0.00001 0.00017 0.00038 0.00054 2.10402 A53 2.08376 0.00000 -0.00013 -0.00017 -0.00030 2.08346 A54 2.09585 0.00000 -0.00004 -0.00021 -0.00025 2.09560 A55 2.08256 -0.00001 -0.00015 -0.00006 -0.00021 2.08235 A56 2.10046 0.00001 0.00012 -0.00031 -0.00018 2.10027 A57 2.10017 0.00001 0.00003 0.00037 0.00039 2.10056 A58 2.17334 -0.00011 0.00011 -0.01809 -0.01798 2.15536 A59 2.14965 -0.00009 -0.00060 0.01255 0.01195 2.16160 A60 1.96020 0.00020 0.00050 0.00554 0.00603 1.96623 A61 1.98067 0.00021 0.00056 0.00350 0.00405 1.98472 A62 1.83219 -0.00007 -0.00014 -0.00772 -0.00786 1.82433 A63 2.47033 -0.00014 -0.00041 0.00422 0.00381 2.47414 A64 1.97850 0.00021 0.00050 0.00402 0.00450 1.98300 A65 1.82669 -0.00008 -0.00031 -0.00098 -0.00127 1.82542 A66 2.47799 -0.00013 -0.00019 -0.00304 -0.00323 2.47475 A67 2.31051 -0.00008 -0.00045 -0.00762 -0.00806 2.30246 A68 2.09790 0.00003 0.00025 0.00158 0.00183 2.09973 A69 1.87478 0.00005 0.00020 0.00604 0.00622 1.88100 A70 2.18913 -0.00002 -0.00010 0.00548 0.00537 2.19450 A71 1.88629 0.00003 0.00004 -0.00935 -0.00930 1.87699 A72 2.20777 -0.00001 0.00006 0.00387 0.00393 2.21169 A73 2.33268 -0.00006 -0.00016 -0.02338 -0.02354 2.30914 A74 1.85326 0.00004 0.00015 0.01047 0.01062 1.86387 A75 2.09725 0.00002 0.00001 0.01291 0.01293 2.11017 A76 2.15254 -0.00010 0.00001 -0.00440 -0.00439 2.14814 A77 2.16307 -0.00015 -0.00060 -0.00026 -0.00086 2.16221 A78 1.96758 0.00025 0.00059 0.00466 0.00526 1.97284 A79 2.01833 0.00007 0.00025 0.01139 0.01165 2.02998 A80 2.25706 -0.00014 -0.00054 -0.02148 -0.02202 2.23504 A81 2.00779 0.00007 0.00028 0.01009 0.01037 2.01816 A82 2.09010 0.00001 0.00013 -0.00459 -0.00446 2.08564 A83 2.15137 -0.00004 -0.00014 0.00727 0.00713 2.15850 A84 2.04172 0.00003 0.00002 -0.00268 -0.00267 2.03905 A85 1.80573 -0.00026 -0.00071 -0.00193 -0.00266 1.80307 A86 1.80058 -0.00031 -0.00073 -0.00139 -0.00213 1.79845 A87 1.88000 -0.00002 -0.00011 -0.00315 -0.00326 1.87674 A88 2.20206 0.00001 0.00006 -0.00218 -0.00212 2.19994 A89 2.20113 0.00001 0.00005 0.00533 0.00538 2.20650 A90 1.85149 -0.00007 -0.00004 -0.00613 -0.00617 1.84532 A91 2.20486 0.00007 -0.00037 0.00185 0.00148 2.20634 A92 2.22518 0.00000 0.00039 0.00432 0.00470 2.22989 A93 1.84592 -0.00008 -0.00023 0.00043 0.00022 1.84614 A94 2.23026 0.00002 0.00000 0.00718 0.00716 2.23743 A95 2.20697 0.00007 0.00023 -0.00758 -0.00737 2.19960 A96 1.93046 -0.00010 -0.00027 -0.00401 -0.00429 1.92617 A97 2.13897 0.00009 0.00052 0.00399 0.00453 2.14350 A98 2.21375 0.00001 -0.00025 0.00001 -0.00023 2.21352 A99 3.13183 0.00003 0.00046 0.00767 0.00813 3.13996 A100 3.12617 -0.00016 -0.00142 -0.00930 -0.01073 3.11544 A101 3.14296 0.00000 -0.00007 0.00116 0.00110 3.14405 A102 3.14120 0.00000 -0.00002 0.00155 0.00152 3.14273 D1 0.00092 0.00000 -0.00018 -0.00058 -0.00076 0.00016 D2 -3.10799 0.00000 0.00009 0.00065 0.00076 -3.10723 D3 3.13965 0.00000 -0.00002 -0.00141 -0.00144 3.13821 D4 0.03074 0.00001 0.00025 -0.00018 0.00007 0.03082 D5 -0.00798 0.00000 -0.00043 0.00138 0.00095 -0.00703 D6 -3.13284 0.00000 0.00007 0.00217 0.00224 -3.13060 D7 3.13638 0.00000 -0.00058 0.00213 0.00154 3.13792 D8 0.01151 0.00000 -0.00008 0.00292 0.00284 0.01435 D9 -3.00981 0.00001 0.00523 -0.00165 0.00359 -3.00622 D10 0.13103 0.00002 0.00547 -0.00154 0.00394 0.13497 D11 0.12888 0.00001 0.00539 -0.00251 0.00289 0.13176 D12 -3.01347 0.00002 0.00563 -0.00239 0.00324 -3.01024 D13 0.00630 0.00000 0.00055 -0.00115 -0.00060 0.00570 D14 -3.12686 0.00001 0.00017 -0.00325 -0.00307 -3.12993 D15 3.11617 0.00000 0.00026 -0.00157 -0.00131 3.11486 D16 -0.01699 0.00000 -0.00011 -0.00368 -0.00377 -0.02076 D17 0.00789 0.00000 0.00068 -0.00046 0.00022 0.00811 D18 -3.12771 0.00001 0.00050 -0.00199 -0.00148 -3.12919 D19 3.13252 0.00000 0.00018 -0.00095 -0.00076 3.13176 D20 -0.00308 0.00001 0.00000 -0.00248 -0.00246 -0.00554 D21 -0.00643 0.00000 -0.00030 0.00204 0.00175 -0.00469 D22 3.13695 0.00000 -0.00088 0.00117 0.00031 3.13726 D23 3.12673 -0.00001 0.00007 0.00408 0.00416 3.13089 D24 -0.01307 -0.00001 -0.00050 0.00320 0.00272 -0.01035 D25 -0.00057 0.00000 -0.00031 -0.00123 -0.00154 -0.00211 D26 3.13923 0.00000 0.00027 -0.00038 -0.00010 3.13913 D27 3.13503 -0.00001 -0.00013 0.00028 0.00015 3.13518 D28 -0.00835 0.00000 0.00045 0.00113 0.00159 -0.00677 D29 -0.60952 -0.00001 -0.00049 -0.00050 -0.00099 -0.61051 D30 2.52324 0.00000 -0.00007 -0.00079 -0.00086 2.52238 D31 2.53392 -0.00001 -0.00108 -0.00138 -0.00246 2.53145 D32 -0.61651 -0.00001 -0.00066 -0.00167 -0.00234 -0.61885 D33 2.34543 -0.00001 -0.00159 0.00040 -0.00119 2.34424 D34 -0.80456 -0.00002 -0.00162 0.00253 0.00090 -0.80366 D35 -0.78745 -0.00001 -0.00201 0.00064 -0.00136 -0.78881 D36 2.34575 -0.00002 -0.00204 0.00277 0.00072 2.34647 D37 2.37390 -0.00001 0.00186 0.00378 0.00565 2.37955 D38 -0.77701 -0.00002 0.00178 0.00450 0.00628 -0.77073 D39 -0.77643 0.00000 0.00228 0.00339 0.00567 -0.77075 D40 2.35586 -0.00001 0.00219 0.00411 0.00630 2.36216 D41 3.13081 0.00000 -0.00002 0.00151 0.00150 3.13231 D42 -0.00754 -0.00001 0.00000 0.00271 0.00272 -0.00482 D43 -0.00250 0.00000 0.00001 -0.00053 -0.00052 -0.00301 D44 -3.14085 0.00000 0.00003 0.00067 0.00070 -3.14015 D45 3.13946 0.00000 0.00002 -0.00144 -0.00142 3.13804 D46 -0.00373 0.00000 0.00003 0.00018 0.00021 -0.00352 D47 -0.01043 -0.00001 -0.00002 0.00065 0.00063 -0.00980 D48 3.12957 -0.00001 0.00000 0.00227 0.00227 3.13183 D49 0.01171 0.00000 0.00000 0.00004 0.00004 0.01175 D50 3.14115 0.00000 -0.00013 -0.00085 -0.00098 3.14017 D51 -3.13314 0.00000 -0.00002 -0.00116 -0.00117 -3.13432 D52 -0.00370 0.00000 -0.00015 -0.00204 -0.00219 -0.00589 D53 0.01431 0.00000 0.00002 -0.00031 -0.00029 0.01402 D54 3.13915 0.00000 -0.00014 -0.00086 -0.00101 3.13815 D55 -3.12567 0.00001 0.00000 -0.00195 -0.00194 -3.12761 D56 -0.00084 0.00000 -0.00016 -0.00250 -0.00265 -0.00349 D57 -0.00791 0.00000 0.00000 0.00032 0.00031 -0.00759 D58 3.13635 0.00000 0.00002 -0.00018 -0.00017 3.13618 D59 -3.13727 0.00000 0.00013 0.00119 0.00133 -3.13594 D60 0.00699 0.00000 0.00015 0.00070 0.00085 0.00783 D61 -0.00510 0.00000 -0.00001 -0.00019 -0.00020 -0.00530 D62 3.13383 0.00000 -0.00002 0.00030 0.00028 3.13411 D63 -3.12983 0.00000 0.00015 0.00036 0.00051 -3.12931 D64 0.00910 0.00000 0.00014 0.00086 0.00099 0.01010 D65 3.12908 -0.00001 0.00006 0.00023 0.00030 3.12937 D66 -0.00948 -0.00001 -0.00002 0.00176 0.00176 -0.00773 D67 -0.00334 0.00000 0.00014 -0.00043 -0.00028 -0.00362 D68 3.14129 0.00000 0.00007 0.00110 0.00118 -3.14072 D69 3.14096 0.00000 -0.00008 0.00013 0.00005 3.14101 D70 0.00030 0.00000 0.00002 0.00035 0.00037 0.00067 D71 -0.00984 -0.00001 -0.00017 0.00091 0.00075 -0.00909 D72 3.13269 -0.00001 -0.00007 0.00113 0.00106 3.13375 D73 0.01229 0.00000 -0.00002 -0.00029 -0.00031 0.01198 D74 3.14068 0.00000 -0.00018 -0.00077 -0.00095 3.13974 D75 -3.13236 0.00000 0.00006 -0.00181 -0.00174 -3.13410 D76 -0.00396 0.00000 -0.00010 -0.00229 -0.00238 -0.00635 D77 0.01425 0.00000 0.00007 -0.00066 -0.00059 0.01365 D78 3.14115 0.00000 -0.00005 -0.00135 -0.00141 3.13974 D79 -3.12829 0.00001 -0.00003 -0.00088 -0.00090 -3.12919 D80 -0.00139 0.00000 -0.00015 -0.00157 -0.00172 -0.00310 D81 -0.00796 0.00000 -0.00008 0.00051 0.00043 -0.00752 D82 3.13477 0.00000 0.00000 -0.00012 -0.00013 3.13464 D83 -3.13626 0.00000 0.00008 0.00099 0.00108 -3.13518 D84 0.00647 0.00000 0.00016 0.00035 0.00051 0.00699 D85 -0.00531 0.00000 0.00006 -0.00005 0.00001 -0.00530 D86 3.13515 0.00000 -0.00002 0.00059 0.00057 3.13572 D87 -3.13211 0.00000 0.00018 0.00065 0.00083 -3.13128 D88 0.00835 0.00000 0.00011 0.00128 0.00139 0.00974 D89 -3.13988 0.00000 0.00028 -0.00231 -0.00204 3.14127 D90 0.00240 -0.00001 0.00006 -0.00242 -0.00236 0.00004 D91 3.13809 0.00001 -0.00044 -0.00023 -0.00068 3.13742 D92 0.05463 0.00000 0.00000 -0.00100 -0.00100 0.05363 D93 -0.00417 0.00002 -0.00023 -0.00013 -0.00037 -0.00454 D94 -3.08763 0.00001 0.00021 -0.00090 -0.00070 -3.08833 D95 -3.14089 0.00001 -0.00006 -0.00395 -0.00404 3.13826 D96 -0.00279 0.00001 -0.00028 -0.00438 -0.00467 -0.00746 D97 -0.00069 0.00001 0.00005 -0.00335 -0.00331 -0.00399 D98 3.13741 0.00001 -0.00016 -0.00377 -0.00394 3.13347 D99 0.00029 0.00000 0.00014 0.00421 0.00434 0.00463 D100 -3.13914 0.00000 -0.00004 0.00328 0.00322 -3.13593 D101 0.00048 0.00000 0.00005 0.00443 0.00445 0.00493 D102 -3.13336 -0.00001 0.00070 0.00123 0.00189 -3.13147 D103 3.14002 0.00000 0.00021 0.00532 0.00552 -3.13764 D104 0.00619 -0.00001 0.00086 0.00212 0.00296 0.00914 D105 0.00058 -0.00001 -0.00013 0.00068 0.00056 0.00114 D106 -3.13553 -0.00002 0.00021 0.00133 0.00153 -3.13400 D107 0.00397 -0.00002 0.00029 0.00254 0.00281 0.00678 D108 3.08654 0.00000 -0.00020 0.00320 0.00299 3.08953 D109 3.14036 -0.00001 -0.00003 0.00193 0.00189 -3.14093 D110 -0.06026 0.00000 -0.00052 0.00260 0.00208 -0.05819 D111 3.13730 0.00002 0.00474 0.00160 0.00635 -3.13954 D112 -0.00362 0.00001 0.00464 0.00211 0.00674 0.00313 D113 -0.00381 0.00001 0.00418 0.00309 0.00728 0.00346 D114 3.13846 0.00001 0.00408 0.00360 0.00767 -3.13705 D115 -3.14113 0.00000 -0.00016 -0.00159 -0.00175 3.14031 D116 -0.00017 0.00000 0.00012 0.00091 0.00101 0.00084 D117 0.00003 0.00001 0.00035 -0.00293 -0.00259 -0.00257 D118 3.14098 0.00001 0.00063 -0.00044 0.00017 3.14115 D119 3.14102 0.00000 0.00023 -0.00059 -0.00037 3.14066 D120 -0.00095 0.00000 0.00029 -0.00030 -0.00002 -0.00097 D121 -0.00020 0.00000 -0.00020 0.00057 0.00036 0.00017 D122 3.14101 -0.00001 -0.00015 0.00086 0.00071 -3.14146 D123 0.00074 0.00000 -0.00076 0.00119 0.00040 0.00114 D124 -3.14112 0.00000 -0.00038 -0.00051 -0.00091 3.14116 D125 -3.14159 0.00001 -0.00014 -0.00208 -0.00223 3.13937 D126 -0.00026 0.00001 0.00024 -0.00378 -0.00354 -0.00380 D127 0.00015 -0.00001 -0.00037 0.00417 0.00378 0.00392 D128 -3.14081 -0.00001 -0.00065 0.00168 0.00101 -3.13980 D129 3.14100 0.00000 0.00026 0.00086 0.00111 -3.14108 D130 0.00004 0.00000 -0.00002 -0.00163 -0.00166 -0.00162 D131 -3.14127 0.00000 0.00068 -0.00179 -0.00111 3.14081 D132 0.00022 0.00000 0.00059 -0.00101 -0.00042 -0.00020 D133 0.00062 0.00000 0.00026 0.00010 0.00036 0.00098 D134 -3.14108 0.00000 0.00017 0.00088 0.00105 -3.14003 D135 0.00028 -0.00001 -0.00002 0.00199 0.00198 0.00226 D136 -3.14090 0.00000 -0.00008 0.00168 0.00161 -3.13929 D137 -3.14153 0.00000 0.00030 0.00056 0.00084 -3.14069 D138 0.00047 0.00000 0.00024 0.00025 0.00047 0.00094 D139 -3.14122 0.00001 0.00007 0.00279 0.00285 -3.13838 D140 -0.00024 0.00001 0.00016 0.00234 0.00249 0.00224 D141 3.14082 0.00000 -0.00005 -0.00490 -0.00495 3.13586 D142 -0.00840 0.00001 -0.00069 -0.00166 -0.00238 -0.01077 D143 -0.00016 -0.00001 -0.00014 -0.00443 -0.00459 -0.00475 D144 3.13381 0.00001 -0.00077 -0.00120 -0.00201 3.13180 D145 -3.14150 0.00000 0.00019 -0.00046 -0.00027 3.14141 D146 0.00021 0.00000 0.00015 0.00055 0.00069 0.00090 D147 -0.00001 0.00000 0.00010 0.00031 0.00041 0.00041 D148 -3.14148 0.00000 0.00005 0.00132 0.00137 -3.14010 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.242980 0.001800 NO RMS Displacement 0.047885 0.001200 NO Predicted change in Energy=-9.680451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463930 -0.135527 -0.033895 2 6 0 2.137196 0.959472 0.540669 3 6 0 2.258621 -1.154398 -0.588328 4 6 0 3.511389 1.037006 0.562642 5 1 0 1.600865 1.774622 1.018814 6 6 0 3.639299 -1.080755 -0.577696 7 1 0 1.782534 -2.009150 -1.049252 8 6 0 4.301752 0.016038 -0.000888 9 1 0 3.984026 1.894210 1.025698 10 1 0 4.216889 -1.879734 -1.024773 11 7 0 5.695591 0.106171 0.021674 12 6 0 6.318276 1.387662 -0.112867 13 6 0 7.365196 1.761373 0.737274 14 6 0 5.888568 2.274815 -1.102576 15 6 0 7.971700 3.003819 0.592334 16 1 0 7.703716 1.076828 1.506001 17 6 0 6.490492 3.523053 -1.231709 18 1 0 5.084181 1.988266 -1.770484 19 6 0 7.535128 3.892468 -0.389015 20 1 0 8.781425 3.283658 1.257679 21 1 0 6.150285 4.202045 -2.006166 22 1 0 8.006856 4.862830 -0.496357 23 6 0 6.509762 -1.053794 0.186832 24 6 0 7.655450 -1.249839 -0.596994 25 6 0 6.174108 -2.012998 1.151262 26 6 0 8.444019 -2.381648 -0.409564 27 1 0 7.929665 -0.517795 -1.346400 28 6 0 6.960262 -3.145487 1.318637 29 1 0 5.296147 -1.872730 1.769980 30 6 0 8.100457 -3.336251 0.543254 31 1 0 9.326883 -2.521738 -1.024183 32 1 0 6.686262 -3.876932 2.071480 33 1 0 8.714892 -4.218934 0.680375 34 6 0 0.012145 -0.267292 -0.079065 35 6 0 -1.907484 -1.049512 -0.365004 36 6 0 -2.124646 0.235507 0.108673 37 6 0 -5.474056 -0.676610 -0.226800 38 6 0 -7.627836 -1.315009 -0.461523 39 6 0 -7.592969 0.008394 0.014762 40 1 0 -8.519466 -1.886719 -0.670155 41 6 0 -4.044412 -0.549914 -0.177693 42 6 0 -8.614659 0.928518 0.343747 43 1 0 -8.289702 1.902867 0.695841 44 6 0 -9.963669 0.746168 0.275117 45 6 0 -10.838828 1.811492 0.656937 46 6 0 -10.576627 -0.465320 -0.161237 47 7 0 -11.531965 2.657823 0.962568 48 7 0 -11.041281 -1.448403 -0.517483 49 7 0 -0.611872 -1.366844 -0.487291 50 7 0 -3.428394 0.554008 0.227044 51 6 0 -6.311768 -1.740389 -0.615008 52 1 0 -5.988645 -2.706468 -0.964446 53 7 0 -0.874924 0.746223 0.301706 54 1 0 -0.630448 1.665872 0.598414 55 7 0 -3.160538 -1.563792 -0.547909 56 1 0 -3.414478 -2.478174 -0.874425 57 7 0 -6.260229 0.351565 0.143224 58 1 0 -5.891384 1.233685 0.463962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3005053 0.0237073 0.0223270 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3344.8207916942 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.43D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002386 0.000054 -0.000370 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002465 0.000046 -0.000469 Ang= -0.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.60772561 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051581 0.000894120 0.000108335 2 6 -0.009653947 0.001224648 0.000831366 3 6 -0.000548973 -0.000282931 -0.000308932 4 6 0.007081262 -0.001920493 -0.000952260 5 1 -0.002678056 -0.001694463 -0.001052161 6 6 0.002422992 0.000146953 0.000572491 7 1 -0.001942559 0.000222191 0.000209902 8 6 -0.008339072 0.001278895 0.001934152 9 1 0.000678378 -0.000828952 -0.000151607 10 1 0.000471819 -0.000094825 -0.000051237 11 7 0.010575511 0.003415161 -0.001407967 12 6 0.000000041 -0.005553433 0.001122082 13 6 0.000307724 -0.001217199 0.000650665 14 6 -0.000426717 0.002187153 -0.002482012 15 6 0.000777335 0.001225890 0.000240319 16 1 -0.000406431 -0.000216513 -0.000212396 17 6 -0.001056447 -0.000154466 -0.001196033 18 1 0.000440551 -0.000223070 0.000429100 19 6 0.001678218 0.001833270 0.000685126 20 1 -0.000200086 -0.000133559 -0.000217685 21 1 0.000013640 -0.000163160 0.000188532 22 1 -0.000099449 -0.000292214 0.000065955 23 6 -0.001453911 0.000319224 0.000186043 24 6 -0.001018144 0.000708711 0.000690038 25 6 -0.001139405 0.000497226 0.000383998 26 6 0.001084198 0.000903256 -0.001587130 27 1 -0.000587545 0.000623304 -0.000045927 28 6 -0.000260574 -0.001883409 0.001641873 29 1 -0.000237993 0.000941019 -0.000413997 30 6 0.001563604 -0.001951682 0.000032673 31 1 -0.000246502 0.000194099 0.000156308 32 1 0.000030217 0.000180860 -0.000233153 33 1 -0.000148109 0.000275378 -0.000050257 34 6 0.010714937 0.008863718 0.003375282 35 6 -0.008950962 0.006029256 0.002010147 36 6 -0.001859015 -0.003603042 -0.001109198 37 6 0.008265482 -0.011985209 -0.004261217 38 6 -0.000420834 0.000289894 -0.000378770 39 6 -0.007188658 -0.000508530 0.000151722 40 1 0.002073236 0.001084664 0.000361916 41 6 -0.006861580 -0.010734471 -0.003513720 42 6 0.008468853 -0.000072153 0.000110530 43 1 0.000157335 0.000243093 0.000029221 44 6 -0.013370944 0.001997208 0.000657183 45 6 0.031563769 -0.041204566 -0.014073330 46 6 0.013183669 0.028022314 0.009648252 47 7 -0.031172302 0.038993932 0.013377587 48 7 -0.013076996 -0.025678853 -0.008944572 49 7 0.001131901 -0.006755916 -0.001846814 50 7 0.004584896 0.007673331 0.002646328 51 6 0.004341236 0.001894942 0.001054540 52 1 0.000397953 -0.001295234 -0.000415820 53 7 0.008502667 -0.007712720 -0.002552606 54 1 0.002816474 0.008386319 0.002654904 55 7 -0.007393059 0.001819537 0.000186086 56 1 -0.000542209 -0.003282685 -0.001305152 57 7 -0.003713332 0.005772174 0.001905316 58 1 0.000614332 0.001302011 0.000465982 ------------------------------------------------------------------- Cartesian Forces: Max 0.041204566 RMS 0.007410447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051682266 RMS 0.004164125 Search for a local minimum. Step number 36 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99960. Iteration 1 RMS(Cart)= 0.04611018 RMS(Int)= 0.00034602 Iteration 2 RMS(Cart)= 0.00101437 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66071 -0.00325 -0.00723 0.00000 -0.00723 2.65349 R2 2.65708 -0.00085 -0.00094 0.00000 -0.00094 2.65614 R3 2.75607 -0.00222 -0.00501 0.00000 -0.00501 2.75107 R4 2.60131 0.00868 0.01915 0.00000 0.01915 2.62046 R5 2.05342 -0.00041 -0.00313 0.00000 -0.00313 2.05029 R6 2.61289 0.00281 0.00297 0.00000 0.00297 2.61586 R7 2.04380 0.00059 0.00196 0.00000 0.00196 2.04576 R8 2.66218 -0.00085 -0.00816 0.00000 -0.00816 2.65402 R9 2.04633 -0.00043 -0.00067 0.00000 -0.00067 2.04565 R10 2.65539 0.00083 0.00231 0.00000 0.00231 2.65770 R11 2.04567 0.00034 0.00046 0.00000 0.00046 2.04613 R12 2.63982 0.00924 0.02559 0.00000 0.02559 2.66541 R13 2.70440 -0.00189 -0.01108 0.00000 -0.01108 2.69331 R14 2.69620 -0.00193 -0.00315 0.00000 -0.00315 2.69305 R15 2.64456 0.00062 0.00222 0.00000 0.00222 2.64678 R16 2.63968 0.00291 0.00791 0.00000 0.00791 2.64759 R17 2.62701 0.00188 0.00358 0.00000 0.00358 2.63059 R18 2.04766 -0.00014 -0.00045 0.00000 -0.00045 2.04721 R19 2.63011 0.00070 0.00002 0.00000 0.00002 2.63013 R20 2.04863 -0.00053 -0.00113 0.00000 -0.00113 2.04750 R21 2.63435 0.00058 0.00053 0.00000 0.00053 2.63488 R22 2.04985 -0.00032 -0.00081 0.00000 -0.00081 2.04904 R23 2.63063 0.00197 0.00469 0.00000 0.00469 2.63532 R24 2.04977 -0.00024 -0.00062 0.00000 -0.00062 2.04914 R25 2.04898 -0.00031 -0.00110 0.00000 -0.00110 2.04789 R26 2.64927 -0.00152 -0.00211 0.00000 -0.00211 2.64716 R27 2.64755 0.00030 -0.00003 0.00000 -0.00003 2.64752 R28 2.63070 0.00041 -0.00043 0.00000 -0.00043 2.63027 R29 2.04640 0.00030 0.00074 0.00000 0.00074 2.04714 R30 2.62433 0.00259 0.00575 0.00000 0.00575 2.63008 R31 2.04693 0.00009 0.00023 0.00000 0.00023 2.04716 R32 2.63016 0.00201 0.00477 0.00000 0.00477 2.63493 R33 2.05001 -0.00032 -0.00099 0.00000 -0.00099 2.04902 R34 2.63049 0.00239 0.00464 0.00000 0.00464 2.63513 R35 2.05004 -0.00029 -0.00096 0.00000 -0.00096 2.04907 R36 2.04882 -0.00031 -0.00099 0.00000 -0.00099 2.04783 R37 2.51061 0.01023 0.01858 0.00000 0.01858 2.52919 R38 2.64500 -0.00296 -0.00989 0.00000 -0.00989 2.63511 R39 2.62039 -0.00215 -0.00922 0.00000 -0.00922 2.61117 R40 2.53129 0.01011 0.02172 0.00000 0.02172 2.55301 R41 2.58284 0.00772 0.01282 0.00000 0.01282 2.59565 R42 2.54602 0.00319 0.00533 0.00000 0.00533 2.55135 R43 2.57717 0.01119 0.02172 0.00000 0.02172 2.59889 R44 2.71381 -0.00001 -0.00361 0.00000 -0.00361 2.71020 R45 2.66183 -0.00327 -0.00839 0.00000 -0.00839 2.65344 R46 2.54386 0.01121 0.02467 0.00000 0.02467 2.56853 R47 2.65872 0.00159 0.00002 0.00000 0.00002 2.65873 R48 2.04001 -0.00236 -0.00420 0.00000 -0.00420 2.03581 R49 2.62974 0.00515 0.00827 0.00000 0.00827 2.63801 R50 2.67161 0.00475 0.00351 0.00000 0.00351 2.67512 R51 2.61197 0.00513 0.01365 0.00000 0.01365 2.62562 R52 2.50838 0.01233 0.02537 0.00000 0.02537 2.53375 R53 2.63631 -0.00321 -0.00983 0.00000 -0.00983 2.62648 R54 2.05183 0.00028 0.00113 0.00000 0.00113 2.05296 R55 2.57571 0.01243 0.02262 0.00000 0.02262 2.59833 R56 2.70343 -0.00207 -0.00991 0.00000 -0.00991 2.69353 R57 2.69498 -0.00225 -0.00664 0.00000 -0.00664 2.68834 R58 2.14642 0.05168 0.04019 0.00000 0.04019 2.18661 R59 2.16228 0.03016 0.02426 0.00000 0.02426 2.18655 R60 2.03514 0.00142 0.00381 0.00000 0.00381 2.03895 R61 1.88363 0.00922 0.01808 0.00000 0.01808 1.90171 R62 1.89651 0.00355 0.00735 0.00000 0.00735 1.90386 R63 1.90577 0.00151 0.00305 0.00000 0.00305 1.90882 A1 2.04226 0.00202 0.01249 0.00000 0.01249 2.05475 A2 2.16384 -0.00522 -0.02214 0.00000 -0.02214 2.14170 A3 2.07707 0.00320 0.00965 0.00000 0.00965 2.08673 A4 2.12665 -0.00151 -0.00886 0.00000 -0.00886 2.11779 A5 2.12581 -0.00264 -0.01753 0.00000 -0.01753 2.10828 A6 2.03025 0.00415 0.02641 0.00000 0.02641 2.05666 A7 2.12086 -0.00049 -0.00581 0.00000 -0.00581 2.11505 A8 2.08511 -0.00167 -0.01316 0.00000 -0.01316 2.07195 A9 2.07708 0.00216 0.01897 0.00000 0.01897 2.09605 A10 2.10932 -0.00012 -0.00259 0.00000 -0.00259 2.10673 A11 2.07960 0.00104 0.00892 0.00000 0.00892 2.08851 A12 2.09426 -0.00092 -0.00634 0.00000 -0.00634 2.08792 A13 2.11237 0.00051 -0.00233 0.00000 -0.00233 2.11004 A14 2.08323 0.00010 0.00430 0.00000 0.00430 2.08753 A15 2.08758 -0.00060 -0.00198 0.00000 -0.00198 2.08560 A16 2.05487 -0.00041 0.00708 0.00000 0.00708 2.06195 A17 2.10200 0.00355 0.00720 0.00000 0.00720 2.10920 A18 2.12632 -0.00314 -0.01428 0.00000 -0.01428 2.11203 A19 2.08335 0.00579 0.01632 0.00000 0.01632 2.09967 A20 2.11623 -0.00311 -0.01284 0.00000 -0.01284 2.10339 A21 2.08357 -0.00268 -0.00347 0.00000 -0.00347 2.08010 A22 2.10310 -0.00134 -0.00231 0.00000 -0.00231 2.10078 A23 2.09609 0.00215 0.00707 0.00000 0.00707 2.10317 A24 2.08398 -0.00081 -0.00478 0.00000 -0.00478 2.07920 A25 2.09638 0.00043 0.00241 0.00000 0.00241 2.09879 A26 2.08976 -0.00071 -0.00449 0.00000 -0.00449 2.08527 A27 2.09704 0.00028 0.00209 0.00000 0.00209 2.09913 A28 2.09705 0.00024 0.00192 0.00000 0.00192 2.09896 A29 2.09083 -0.00050 -0.00473 0.00000 -0.00473 2.08610 A30 2.09531 0.00026 0.00281 0.00000 0.00281 2.09812 A31 2.10191 0.00034 0.00154 0.00000 0.00154 2.10345 A32 2.08552 -0.00020 -0.00165 0.00000 -0.00165 2.08387 A33 2.09568 -0.00014 0.00012 0.00000 0.00012 2.09580 A34 2.10177 0.00024 0.00141 0.00000 0.00141 2.10319 A35 2.08520 -0.00017 -0.00103 0.00000 -0.00103 2.08416 A36 2.09609 -0.00007 -0.00037 0.00000 -0.00037 2.09571 A37 2.08517 -0.00045 -0.00251 0.00000 -0.00251 2.08266 A38 2.09894 0.00017 0.00135 0.00000 0.00135 2.10029 A39 2.09907 0.00027 0.00116 0.00000 0.00116 2.10023 A40 2.11216 -0.00309 -0.01293 0.00000 -0.01293 2.09923 A41 2.09392 0.00212 0.01084 0.00000 0.01084 2.10476 A42 2.07707 0.00097 0.00208 0.00000 0.00208 2.07915 A43 2.09594 0.00068 0.00295 0.00000 0.00295 2.09888 A44 2.09361 -0.00116 -0.00795 0.00000 -0.00795 2.08566 A45 2.09363 0.00048 0.00501 0.00000 0.00501 2.09864 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0.00000 -0.00389 1.97911 A65 1.82542 0.00195 0.00090 0.00000 0.00090 1.82632 A66 2.47475 0.00102 0.00300 0.00000 0.00300 2.47775 A67 2.30246 0.00145 0.00751 0.00000 0.00751 2.30997 A68 2.09973 0.00083 -0.00153 0.00000 -0.00153 2.09820 A69 1.88100 -0.00228 -0.00598 0.00000 -0.00598 1.87502 A70 2.19450 -0.00152 -0.00549 0.00000 -0.00549 2.18901 A71 1.87699 0.00349 0.00934 0.00000 0.00934 1.88633 A72 2.21169 -0.00197 -0.00385 0.00000 -0.00385 2.20785 A73 2.30914 0.00697 0.02334 0.00000 0.02334 2.33248 A74 1.86387 -0.00423 -0.01043 0.00000 -0.01043 1.85344 A75 2.11017 -0.00273 -0.01291 0.00000 -0.01291 2.09727 A76 2.14814 0.00259 0.00440 0.00000 0.00440 2.15254 A77 2.16221 -0.00001 0.00013 0.00000 0.00013 2.16234 A78 1.97284 -0.00258 -0.00453 0.00000 -0.00453 1.96830 A79 2.02998 -0.00434 -0.01133 0.00000 -0.01133 2.01864 A80 2.23504 0.00851 0.02136 0.00000 0.02136 2.25641 A81 2.01816 -0.00418 -0.01003 0.00000 -0.01003 2.00814 A82 2.08564 -0.00005 0.00461 0.00000 0.00461 2.09025 A83 2.15850 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3.14288 A102 3.14273 -0.00014 -0.00155 0.00000 -0.00155 3.14118 D1 0.00016 0.00001 0.00054 0.00000 0.00054 0.00070 D2 -3.10723 -0.00007 -0.00064 0.00000 -0.00064 -3.10788 D3 3.13821 0.00001 0.00141 0.00000 0.00141 3.13962 D4 0.03082 -0.00007 0.00023 0.00000 0.00023 0.03105 D5 -0.00703 -0.00001 -0.00147 0.00000 -0.00147 -0.00850 D6 -3.13060 -0.00008 -0.00216 0.00000 -0.00216 -3.13276 D7 3.13792 0.00002 -0.00225 0.00000 -0.00225 3.13567 D8 0.01435 -0.00006 -0.00294 0.00000 -0.00294 0.01141 D9 -3.00622 -0.00005 0.00277 0.00000 0.00277 -3.00345 D10 0.13497 -0.00011 0.00270 0.00000 0.00270 0.13767 D11 0.13176 -0.00006 0.00366 0.00000 0.00366 0.13542 D12 -3.01024 -0.00012 0.00360 0.00000 0.00360 -3.00664 D13 0.00570 0.00008 0.00127 0.00000 0.00127 0.00696 D14 -3.12993 0.00016 0.00328 0.00000 0.00328 -3.12665 D15 3.11486 0.00003 0.00162 0.00000 0.00162 3.11649 D16 -0.02076 0.00011 0.00364 0.00000 0.00364 -0.01713 D17 0.00811 -0.00008 0.00061 0.00000 0.00061 0.00872 D18 -3.12919 -0.00004 0.00209 0.00000 0.00209 -3.12710 D19 3.13176 -0.00003 0.00098 0.00000 0.00098 3.13274 D20 -0.00554 0.00000 0.00247 0.00000 0.00247 -0.00307 D21 -0.00469 -0.00015 -0.00211 0.00000 -0.00211 -0.00679 D22 3.13726 0.00010 -0.00137 0.00000 -0.00137 3.13589 D23 3.13089 -0.00022 -0.00407 0.00000 -0.00407 3.12682 D24 -0.01035 0.00003 -0.00333 0.00000 -0.00333 -0.01368 D25 -0.00211 0.00015 0.00116 0.00000 0.00116 -0.00095 D26 3.13913 -0.00010 0.00043 0.00000 0.00043 3.13955 D27 3.13518 0.00012 -0.00031 0.00000 -0.00031 3.13487 D28 -0.00677 -0.00014 -0.00104 0.00000 -0.00104 -0.00781 D29 -0.61051 -0.00026 0.00039 0.00000 0.00039 -0.61011 D30 2.52238 -0.00011 0.00078 0.00000 0.00078 2.52316 D31 2.53145 0.00001 0.00115 0.00000 0.00115 2.53260 D32 -0.61885 0.00015 0.00153 0.00000 0.00153 -0.61731 D33 2.34424 -0.00009 -0.00074 0.00000 -0.00074 2.34350 D34 -0.80366 -0.00033 -0.00287 0.00000 -0.00287 -0.80653 D35 -0.78881 -0.00023 -0.00107 0.00000 -0.00107 -0.78988 D36 2.34647 -0.00047 -0.00320 0.00000 -0.00320 2.34327 D37 2.37955 0.00009 -0.00338 0.00000 -0.00338 2.37616 D38 -0.77073 0.00006 -0.00412 0.00000 -0.00412 -0.77485 D39 -0.77075 0.00028 -0.00291 0.00000 -0.00291 -0.77366 D40 2.36216 0.00025 -0.00364 0.00000 -0.00364 2.35851 D41 3.13231 -0.00008 -0.00152 0.00000 -0.00152 3.13079 D42 -0.00482 -0.00014 -0.00272 0.00000 -0.00272 -0.00754 D43 -0.00301 0.00015 0.00053 0.00000 0.00053 -0.00248 D44 -3.14015 0.00009 -0.00066 0.00000 -0.00066 -3.14081 D45 3.13804 0.00012 0.00144 0.00000 0.00144 3.13947 D46 -0.00352 0.00008 -0.00018 0.00000 -0.00018 -0.00370 D47 -0.00980 -0.00012 -0.00065 0.00000 -0.00065 -0.01045 D48 3.13183 -0.00016 -0.00227 0.00000 -0.00227 3.12956 D49 0.01175 -0.00008 -0.00004 0.00000 -0.00004 0.01172 D50 3.14017 -0.00003 0.00082 0.00000 0.00082 3.14099 D51 -3.13432 -0.00001 0.00115 0.00000 0.00115 -3.13317 D52 -0.00589 0.00004 0.00200 0.00000 0.00200 -0.00389 D53 0.01402 0.00002 0.00031 0.00000 0.00031 0.01433 D54 3.13815 0.00004 0.00084 0.00000 0.00084 3.13898 D55 -3.12761 0.00006 0.00194 0.00000 0.00194 -3.12567 D56 -0.00349 0.00007 0.00246 0.00000 0.00246 -0.00102 D57 -0.00759 -0.00003 -0.00032 0.00000 -0.00032 -0.00791 D58 3.13618 0.00003 0.00018 0.00000 0.00018 3.13636 D59 -3.13594 -0.00008 -0.00117 0.00000 -0.00117 -3.13711 D60 0.00783 -0.00002 -0.00066 0.00000 -0.00066 0.00717 D61 -0.00530 0.00006 0.00019 0.00000 0.00019 -0.00510 D62 3.13411 0.00000 -0.00031 0.00000 -0.00031 3.13380 D63 -3.12931 0.00004 -0.00033 0.00000 -0.00033 -3.12964 D64 0.01010 -0.00001 -0.00083 0.00000 -0.00083 0.00927 D65 3.12937 0.00000 -0.00022 0.00000 -0.00022 3.12915 D66 -0.00773 -0.00001 -0.00177 0.00000 -0.00177 -0.00950 D67 -0.00362 0.00002 0.00046 0.00000 0.00046 -0.00316 D68 -3.14072 0.00001 -0.00109 0.00000 -0.00109 3.14137 D69 3.14101 0.00000 -0.00015 0.00000 -0.00015 3.14086 D70 0.00067 0.00000 -0.00035 0.00000 -0.00035 0.00032 D71 -0.00909 -0.00004 -0.00095 0.00000 -0.00095 -0.01004 D72 3.13375 -0.00005 -0.00115 0.00000 -0.00115 3.13260 D73 0.01198 0.00002 0.00029 0.00000 0.00029 0.01227 D74 3.13974 0.00003 0.00073 0.00000 0.00073 3.14047 D75 -3.13410 0.00003 0.00181 0.00000 0.00181 -3.13229 D76 -0.00635 0.00004 0.00226 0.00000 0.00226 -0.00409 D77 0.01365 0.00002 0.00068 0.00000 0.00068 0.01433 D78 3.13974 0.00003 0.00134 0.00000 0.00134 3.14108 D79 -3.12919 0.00002 0.00087 0.00000 0.00087 -3.12832 D80 -0.00310 0.00003 0.00153 0.00000 0.00153 -0.00157 D81 -0.00752 -0.00003 -0.00053 0.00000 -0.00053 -0.00806 D82 3.13464 0.00000 0.00012 0.00000 0.00012 3.13477 D83 -3.13518 -0.00004 -0.00098 0.00000 -0.00098 -3.13616 D84 0.00699 -0.00001 -0.00032 0.00000 -0.00032 0.00666 D85 -0.00530 0.00001 0.00006 0.00000 0.00006 -0.00524 D86 3.13572 -0.00002 -0.00059 0.00000 -0.00059 3.13512 D87 -3.13128 0.00000 -0.00061 0.00000 -0.00061 -3.13188 D88 0.00974 -0.00003 -0.00126 0.00000 -0.00126 0.00848 D89 3.14127 0.00005 0.00238 0.00000 0.00238 -3.13954 D90 0.00004 0.00011 0.00244 0.00000 0.00244 0.00248 D91 3.13742 0.00008 0.00014 0.00000 0.00014 3.13756 D92 0.05363 -0.00004 0.00101 0.00000 0.00101 0.05463 D93 -0.00454 0.00003 0.00009 0.00000 0.00009 -0.00445 D94 -3.08833 -0.00009 0.00096 0.00000 0.00096 -3.08738 D95 3.13826 0.00019 0.00396 0.00000 0.00396 -3.14096 D96 -0.00746 0.00023 0.00434 0.00000 0.00434 -0.00312 D97 -0.00399 0.00018 0.00337 0.00000 0.00337 -0.00062 D98 3.13347 0.00021 0.00374 0.00000 0.00374 3.13721 D99 0.00463 -0.00019 -0.00418 0.00000 -0.00418 0.00045 D100 -3.13593 -0.00018 -0.00326 0.00000 -0.00326 -3.13919 D101 0.00493 -0.00021 -0.00439 0.00000 -0.00439 0.00054 D102 -3.13147 -0.00005 -0.00104 0.00000 -0.00104 -3.13251 D103 -3.13764 -0.00023 -0.00526 0.00000 -0.00526 3.14028 D104 0.00914 -0.00007 -0.00191 0.00000 -0.00191 0.00723 D105 0.00114 -0.00003 -0.00072 0.00000 -0.00072 0.00042 D106 -3.13400 -0.00009 -0.00128 0.00000 -0.00128 -3.13528 D107 0.00678 -0.00011 -0.00246 0.00000 -0.00246 0.00432 D108 3.08953 -0.00002 -0.00323 0.00000 -0.00323 3.08630 D109 -3.14093 -0.00007 -0.00193 0.00000 -0.00193 3.14032 D110 -0.05819 0.00001 -0.00270 0.00000 -0.00270 -0.06089 D111 -3.13954 -0.00003 -0.00059 0.00000 -0.00059 -3.14014 D112 0.00313 0.00002 -0.00111 0.00000 -0.00111 0.00202 D113 0.00346 -0.00009 -0.00221 0.00000 -0.00221 0.00126 D114 -3.13705 -0.00004 -0.00272 0.00000 -0.00272 -3.13977 D115 3.14031 0.00007 0.00156 0.00000 0.00156 -3.14132 D116 0.00084 -0.00002 -0.00086 0.00000 -0.00086 -0.00003 D117 -0.00257 0.00013 0.00302 0.00000 0.00302 0.00045 D118 3.14115 0.00004 0.00060 0.00000 0.00060 -3.14144 D119 3.14066 0.00004 0.00065 0.00000 0.00065 3.14130 D120 -0.00097 0.00000 0.00037 0.00000 0.00037 -0.00061 D121 0.00017 -0.00001 -0.00061 0.00000 -0.00061 -0.00044 D122 -3.14146 -0.00006 -0.00089 0.00000 -0.00089 3.14083 D123 0.00114 -0.00002 -0.00133 0.00000 -0.00133 -0.00018 D124 3.14116 0.00005 0.00045 0.00000 0.00045 -3.14158 D125 3.13937 0.00011 0.00206 0.00000 0.00206 3.14143 D126 -0.00380 0.00018 0.00384 0.00000 0.00384 0.00003 D127 0.00392 -0.00018 -0.00422 0.00000 -0.00422 -0.00030 D128 -3.13980 -0.00009 -0.00179 0.00000 -0.00179 -3.14159 D129 -3.14108 -0.00005 -0.00079 0.00000 -0.00079 3.14132 D130 -0.00162 0.00005 0.00164 0.00000 0.00164 0.00002 D131 3.14081 0.00006 0.00193 0.00000 0.00193 -3.14045 D132 -0.00020 0.00003 0.00113 0.00000 0.00113 0.00094 D133 0.00098 -0.00001 -0.00004 0.00000 -0.00004 0.00093 D134 -3.14003 -0.00005 -0.00084 0.00000 -0.00084 -3.14087 D135 0.00226 -0.00011 -0.00200 0.00000 -0.00200 0.00026 D136 -3.13929 -0.00006 -0.00171 0.00000 -0.00171 -3.14100 D137 -3.14069 -0.00003 -0.00048 0.00000 -0.00048 -3.14117 D138 0.00094 0.00001 -0.00018 0.00000 -0.00018 0.00075 D139 -3.13838 -0.00007 -0.00276 0.00000 -0.00276 -3.14113 D140 0.00224 -0.00012 -0.00229 0.00000 -0.00229 -0.00005 D141 3.13586 0.00020 0.00489 0.00000 0.00489 3.14076 D142 -0.01077 0.00004 0.00154 0.00000 0.00154 -0.00923 D143 -0.00475 0.00024 0.00442 0.00000 0.00442 -0.00033 D144 3.13180 0.00008 0.00107 0.00000 0.00107 3.13287 D145 3.14141 0.00003 0.00050 0.00000 0.00050 -3.14127 D146 0.00090 -0.00002 -0.00051 0.00000 -0.00051 0.00039 D147 0.00041 0.00000 -0.00029 0.00000 -0.00029 0.00011 D148 -3.14010 -0.00005 -0.00131 0.00000 -0.00131 -3.14141 Item Value Threshold Converged? Maximum Force 0.051682 0.000450 NO RMS Force 0.004164 0.000300 NO Maximum Displacement 0.254041 0.001800 NO RMS Displacement 0.046587 0.001200 NO Predicted change in Energy=-5.412789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471076 -0.188375 -0.053623 2 6 0 2.104469 0.926922 0.517873 3 6 0 2.286342 -1.198924 -0.591914 4 6 0 3.486705 1.032683 0.551648 5 1 0 1.524226 1.721284 0.975537 6 6 0 3.666465 -1.094507 -0.569221 7 1 0 1.814622 -2.062112 -1.043952 8 6 0 4.296709 0.024409 0.004158 9 1 0 3.946717 1.898041 1.011406 10 1 0 4.269716 -1.881942 -1.003293 11 7 0 5.702809 0.132138 0.030774 12 6 0 6.329350 1.404483 -0.110276 13 6 0 7.373490 1.778278 0.745163 14 6 0 5.916664 2.293294 -1.111591 15 6 0 7.992356 3.016367 0.597047 16 1 0 7.697604 1.095063 1.520913 17 6 0 6.530314 3.535560 -1.243217 18 1 0 5.117095 2.006139 -1.784035 19 6 0 7.572715 3.903782 -0.393166 20 1 0 8.798932 3.291809 1.267329 21 1 0 6.201646 4.211769 -2.024598 22 1 0 8.053378 4.868846 -0.502740 23 6 0 6.514034 -1.025930 0.208824 24 6 0 7.657031 -1.215439 -0.578531 25 6 0 6.187531 -1.983025 1.178456 26 6 0 8.457234 -2.339276 -0.394171 27 1 0 7.915042 -0.479279 -1.330221 28 6 0 6.984450 -3.111763 1.345539 29 1 0 5.309768 -1.839042 1.796813 30 6 0 8.124551 -3.296002 0.564051 31 1 0 9.338167 -2.472417 -1.012173 32 1 0 6.719015 -3.843376 2.100549 33 1 0 8.746034 -4.173120 0.700984 34 6 0 0.023142 -0.331242 -0.103004 35 6 0 -1.920914 -1.105073 -0.380628 36 6 0 -2.121895 0.182630 0.078418 37 6 0 -5.486621 -0.723434 -0.243968 38 6 0 -7.651148 -1.339483 -0.463256 39 6 0 -7.617275 -0.013695 0.006447 40 1 0 -8.543839 -1.907751 -0.665158 41 6 0 -4.058315 -0.601410 -0.200268 42 6 0 -8.617905 0.930444 0.340069 43 1 0 -8.257753 1.896835 0.681537 44 6 0 -9.986093 0.801823 0.294399 45 6 0 -10.812979 1.896595 0.680875 46 6 0 -10.644250 -0.387393 -0.125613 47 7 0 -11.475472 2.791173 0.996656 48 7 0 -11.161877 -1.363135 -0.470290 49 7 0 -0.616931 -1.438067 -0.498646 50 7 0 -3.425818 0.512403 0.196118 51 6 0 -6.334907 -1.778095 -0.617749 52 1 0 -6.025562 -2.752494 -0.962738 53 7 0 -0.855990 0.687236 0.263456 54 1 0 -0.603098 1.618181 0.550009 55 7 0 -3.182170 -1.617780 -0.562370 56 1 0 -3.433660 -2.539220 -0.882869 57 7 0 -6.274043 0.320907 0.125849 58 1 0 -5.895545 1.203425 0.439247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974664 0.0235952 0.0222164 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0016319044 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.66D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002385 -0.000054 0.000370 Ang= 0.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126250 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145357 0.000073890 0.000048696 2 6 -0.000102113 -0.000163746 -0.000062653 3 6 0.000109937 -0.000010547 -0.000065333 4 6 -0.000012951 0.000085701 -0.000020708 5 1 0.000070817 0.000042899 0.000059976 6 6 -0.000034900 -0.000049114 0.000052389 7 1 -0.000016017 0.000001115 0.000011132 8 6 0.000133437 0.000016331 -0.000030886 9 1 -0.000006699 -0.000005175 0.000017220 10 1 -0.000008296 -0.000005331 -0.000015376 11 7 -0.000167323 -0.000003803 0.000022859 12 6 0.000080828 0.000063550 0.000027011 13 6 -0.000036826 -0.000051207 -0.000009697 14 6 -0.000001859 -0.000015193 0.000006753 15 6 0.000025160 0.000021186 0.000028337 16 1 -0.000013228 -0.000013733 0.000007176 17 6 -0.000021226 0.000008136 -0.000041678 18 1 -0.000002872 -0.000016993 -0.000001771 19 6 0.000009283 0.000005017 0.000010694 20 1 0.000001359 -0.000005324 -0.000009860 21 1 -0.000006836 0.000000320 0.000014497 22 1 -0.000002402 -0.000005373 0.000004472 23 6 0.000098185 -0.000047005 -0.000062272 24 6 -0.000051307 0.000026112 0.000027438 25 6 0.000006977 0.000007787 -0.000011329 26 6 0.000015289 -0.000006424 -0.000015970 27 1 -0.000016204 0.000016630 -0.000014236 28 6 -0.000027563 -0.000018058 0.000049058 29 1 -0.000006972 0.000016778 0.000004822 30 6 0.000018347 -0.000013884 -0.000008435 31 1 -0.000000807 0.000010215 0.000008119 32 1 -0.000004570 -0.000002291 -0.000011359 33 1 -0.000001776 0.000009231 -0.000005511 34 6 0.000115427 0.000090282 0.000088555 35 6 0.000078579 -0.000036170 -0.000043119 36 6 0.000026268 -0.000093696 0.000012638 37 6 0.000098280 -0.000082602 -0.000013756 38 6 -0.000038630 0.000007226 0.000029276 39 6 -0.000059221 -0.000022562 -0.000009036 40 1 0.000023374 0.000001482 -0.000008796 41 6 -0.000055682 -0.000052762 0.000007933 42 6 0.000078465 -0.000019117 -0.000001168 43 1 -0.000005382 0.000003466 0.000009121 44 6 -0.000127119 0.000005480 -0.000000848 45 6 -0.000021162 0.000039967 0.000011474 46 6 -0.000032844 -0.000032998 -0.000013664 47 7 0.000046811 -0.000058187 -0.000016771 48 7 0.000027169 0.000055163 0.000018519 49 7 -0.000187340 -0.000028821 -0.000011486 50 7 0.000025179 0.000008171 -0.000010626 51 6 0.000049134 0.000063363 0.000001083 52 1 -0.000003910 -0.000003719 -0.000002947 53 7 0.000115572 0.000017982 -0.000066513 54 1 -0.000042851 0.000108241 0.000006184 55 7 0.000008160 0.000027016 0.000072945 56 1 -0.000015192 -0.000021626 -0.000068206 57 7 0.000001504 0.000049899 -0.000023085 58 1 0.000013897 0.000002822 0.000018720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187340 RMS 0.000048709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158995 RMS 0.000029538 Search for a local minimum. Step number 37 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 37 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00119 0.00350 0.00450 0.01335 Eigenvalues --- 0.01420 0.01463 0.01556 0.01765 0.01814 Eigenvalues --- 0.01847 0.01868 0.01883 0.01892 0.01900 Eigenvalues --- 0.01915 0.01936 0.02003 0.02023 0.02040 Eigenvalues --- 0.02054 0.02078 0.02093 0.02094 0.02099 Eigenvalues --- 0.02103 0.02116 0.02123 0.02136 0.02143 Eigenvalues --- 0.02146 0.02152 0.02153 0.02160 0.02167 Eigenvalues --- 0.02170 0.02171 0.02172 0.02174 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02191 0.02200 Eigenvalues --- 0.02201 0.02215 0.02377 0.02424 0.02427 Eigenvalues --- 0.03195 0.04254 0.04691 0.04911 0.04925 Eigenvalues --- 0.06519 0.07840 0.10329 0.12610 0.15366 Eigenvalues --- 0.15579 0.15923 0.15953 0.15987 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16016 0.16017 Eigenvalues --- 0.16051 0.16184 0.19333 0.20027 0.21270 Eigenvalues --- 0.21664 0.21966 0.21995 0.22092 0.22102 Eigenvalues --- 0.22770 0.23008 0.23112 0.23417 0.23587 Eigenvalues --- 0.23795 0.24046 0.24184 0.24353 0.24877 Eigenvalues --- 0.24908 0.24953 0.25006 0.25014 0.25279 Eigenvalues --- 0.25367 0.26593 0.27065 0.27926 0.30200 Eigenvalues --- 0.35247 0.35457 0.35479 0.35483 0.35484 Eigenvalues --- 0.35541 0.35556 0.35587 0.35593 0.35602 Eigenvalues --- 0.35616 0.35652 0.35668 0.35702 0.35705 Eigenvalues --- 0.36125 0.36301 0.36700 0.38794 0.39050 Eigenvalues --- 0.39765 0.39915 0.41037 0.41242 0.41493 Eigenvalues --- 0.41714 0.41834 0.41988 0.42029 0.42139 Eigenvalues --- 0.42208 0.42242 0.42683 0.43387 0.43752 Eigenvalues --- 0.44195 0.44929 0.45038 0.45189 0.45816 Eigenvalues --- 0.45866 0.45983 0.46104 0.46234 0.46403 Eigenvalues --- 0.46513 0.46631 0.46754 0.46763 0.47038 Eigenvalues --- 0.47112 0.48045 0.48127 0.48377 0.49846 Eigenvalues --- 0.50859 0.52701 0.53561 0.53893 0.54937 Eigenvalues --- 0.57948 1.30020 1.40531 RFO step: Lambda=-1.32147479D-05 EMin= 2.04688564D-04 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.09609364 RMS(Int)= 0.00173687 Iteration 2 RMS(Cart)= 0.00430640 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00002706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65349 -0.00007 0.00000 -0.00038 -0.00038 2.65311 R2 2.65614 0.00007 0.00000 0.00022 0.00022 2.65636 R3 2.75107 -0.00012 0.00000 -0.00491 -0.00491 2.74616 R4 2.62046 0.00001 0.00000 0.00058 0.00058 2.62104 R5 2.05029 0.00002 0.00000 -0.00037 -0.00037 2.04991 R6 2.61586 -0.00005 0.00000 -0.00167 -0.00167 2.61419 R7 2.04576 0.00000 0.00000 0.00038 0.00038 2.04614 R8 2.65402 0.00004 0.00000 0.00101 0.00102 2.65504 R9 2.04565 0.00000 0.00000 -0.00016 -0.00016 2.04549 R10 2.65770 0.00002 0.00000 0.00227 0.00227 2.65997 R11 2.04613 0.00001 0.00000 -0.00013 -0.00013 2.04601 R12 2.66541 -0.00011 0.00000 -0.00758 -0.00758 2.65782 R13 2.69331 0.00000 0.00000 -0.00038 -0.00038 2.69293 R14 2.69305 0.00001 0.00000 0.00775 0.00775 2.70080 R15 2.64678 -0.00005 0.00000 -0.00121 -0.00121 2.64557 R16 2.64759 -0.00002 0.00000 0.00010 0.00010 2.64769 R17 2.63059 0.00003 0.00000 0.00053 0.00053 2.63112 R18 2.04721 0.00001 0.00000 -0.00017 -0.00017 2.04705 R19 2.63013 0.00000 0.00000 -0.00067 -0.00067 2.62946 R20 2.04750 0.00001 0.00000 0.00000 0.00000 2.04750 R21 2.63488 0.00003 0.00000 -0.00036 -0.00036 2.63452 R22 2.04904 -0.00001 0.00000 -0.00035 -0.00035 2.04868 R23 2.63532 0.00004 0.00000 0.00057 0.00057 2.63589 R24 2.04914 -0.00001 0.00000 -0.00031 -0.00031 2.04883 R25 2.04789 -0.00001 0.00000 -0.00022 -0.00022 2.04766 R26 2.64716 -0.00007 0.00000 -0.00432 -0.00432 2.64283 R27 2.64752 -0.00001 0.00000 -0.00225 -0.00225 2.64527 R28 2.63027 0.00001 0.00000 0.00112 0.00112 2.63139 R29 2.04714 0.00002 0.00000 0.00034 0.00034 2.04748 R30 2.63008 0.00001 0.00000 -0.00025 -0.00025 2.62983 R31 2.04716 0.00001 0.00000 0.00050 0.00050 2.04766 R32 2.63493 0.00003 0.00000 0.00028 0.00028 2.63521 R33 2.04902 -0.00001 0.00000 -0.00050 -0.00050 2.04852 R34 2.63513 0.00004 0.00000 0.00119 0.00119 2.63632 R35 2.04907 0.00000 0.00000 -0.00047 -0.00047 2.04860 R36 2.04783 -0.00001 0.00000 -0.00015 -0.00015 2.04768 R37 2.52919 0.00011 0.00000 0.00221 0.00221 2.53140 R38 2.63511 -0.00002 0.00000 0.00155 0.00154 2.63665 R39 2.61117 -0.00001 0.00000 0.00003 0.00002 2.61119 R40 2.55301 -0.00016 0.00000 -0.00311 -0.00310 2.54991 R41 2.59565 0.00000 0.00000 -0.00057 -0.00053 2.59512 R42 2.55135 -0.00001 0.00000 -0.00157 -0.00162 2.54973 R43 2.59889 0.00006 0.00000 0.00028 0.00028 2.59917 R44 2.71020 -0.00005 0.00000 -0.00341 -0.00341 2.70679 R45 2.65344 -0.00005 0.00000 -0.00224 -0.00224 2.65120 R46 2.56853 0.00006 0.00000 0.00301 0.00301 2.57154 R47 2.65873 -0.00001 0.00000 -0.00217 -0.00217 2.65656 R48 2.03581 -0.00002 0.00000 0.00018 0.00018 2.03599 R49 2.63801 0.00004 0.00000 0.00150 0.00150 2.63951 R50 2.67512 0.00002 0.00000 -0.00047 -0.00047 2.67465 R51 2.62562 0.00007 0.00000 0.00079 0.00079 2.62641 R52 2.53375 0.00002 0.00000 0.00146 0.00145 2.53520 R53 2.62648 -0.00003 0.00000 0.00024 0.00028 2.62677 R54 2.05296 0.00000 0.00000 0.00061 0.00061 2.05357 R55 2.59833 0.00011 0.00000 0.00086 0.00086 2.59919 R56 2.69353 -0.00003 0.00000 -0.00033 -0.00033 2.69320 R57 2.68834 -0.00002 0.00000 -0.00111 -0.00111 2.68723 R58 2.18661 -0.00008 0.00000 0.00235 0.00235 2.18896 R59 2.18655 -0.00006 0.00000 0.00150 0.00150 2.18804 R60 2.03895 0.00000 0.00000 0.00046 0.00046 2.03941 R61 1.90171 0.00009 0.00000 0.00078 0.00078 1.90249 R62 1.90386 0.00004 0.00000 0.00087 0.00087 1.90473 R63 1.90882 0.00001 0.00000 -0.00016 -0.00016 1.90867 A1 2.05475 -0.00002 0.00000 -0.00225 -0.00226 2.05249 A2 2.14170 0.00007 0.00000 0.00114 0.00115 2.14285 A3 2.08673 -0.00005 0.00000 0.00110 0.00110 2.08783 A4 2.11779 0.00002 0.00000 0.00229 0.00229 2.12008 A5 2.10828 0.00009 0.00000 0.00481 0.00482 2.11310 A6 2.05666 -0.00011 0.00000 -0.00716 -0.00716 2.04950 A7 2.11505 0.00003 0.00000 0.00085 0.00084 2.11589 A8 2.07195 -0.00003 0.00000 0.00459 0.00459 2.07654 A9 2.09605 0.00000 0.00000 -0.00535 -0.00535 2.09070 A10 2.10673 0.00000 0.00000 0.00001 0.00000 2.10673 A11 2.08851 -0.00001 0.00000 -0.00303 -0.00304 2.08548 A12 2.08792 0.00001 0.00000 0.00297 0.00297 2.09088 A13 2.11004 -0.00001 0.00000 0.00202 0.00202 2.11206 A14 2.08753 -0.00001 0.00000 -0.00333 -0.00332 2.08421 A15 2.08560 0.00002 0.00000 0.00129 0.00130 2.08689 A16 2.06195 -0.00001 0.00000 -0.00282 -0.00283 2.05912 A17 2.10920 0.00001 0.00000 0.00422 0.00421 2.11341 A18 2.11203 0.00000 0.00000 -0.00141 -0.00143 2.11061 A19 2.09967 0.00003 0.00000 0.01119 0.01119 2.11086 A20 2.10339 0.00003 0.00000 -0.00533 -0.00533 2.09806 A21 2.08010 -0.00007 0.00000 -0.00585 -0.00585 2.07425 A22 2.10078 -0.00002 0.00000 -0.00064 -0.00064 2.10015 A23 2.10317 -0.00003 0.00000 0.00009 0.00009 2.10326 A24 2.07920 0.00005 0.00000 0.00053 0.00053 2.07973 A25 2.09879 -0.00002 0.00000 -0.00050 -0.00050 2.09829 A26 2.08527 -0.00001 0.00000 0.00198 0.00198 2.08725 A27 2.09913 0.00003 0.00000 -0.00148 -0.00148 2.09764 A28 2.09896 -0.00001 0.00000 0.00017 0.00017 2.09913 A29 2.08610 -0.00001 0.00000 0.00165 0.00165 2.08775 A30 2.09812 0.00002 0.00000 -0.00182 -0.00182 2.09630 A31 2.10345 -0.00002 0.00000 0.00022 0.00022 2.10367 A32 2.08387 0.00001 0.00000 0.00029 0.00029 2.08417 A33 2.09580 0.00001 0.00000 -0.00050 -0.00050 2.09530 A34 2.10319 -0.00002 0.00000 -0.00042 -0.00042 2.10277 A35 2.08416 0.00001 0.00000 0.00058 0.00058 2.08474 A36 2.09571 0.00001 0.00000 -0.00016 -0.00016 2.09555 A37 2.08266 0.00001 0.00000 0.00004 0.00003 2.08270 A38 2.10029 -0.00001 0.00000 -0.00007 -0.00007 2.10022 A39 2.10023 -0.00001 0.00000 0.00004 0.00004 2.10027 A40 2.09923 -0.00002 0.00000 0.00037 0.00037 2.09960 A41 2.10476 -0.00002 0.00000 -0.00484 -0.00484 2.09992 A42 2.07915 0.00004 0.00000 0.00448 0.00448 2.08363 A43 2.09888 -0.00001 0.00000 -0.00215 -0.00215 2.09673 A44 2.08566 -0.00001 0.00000 0.00016 0.00016 2.08582 A45 2.09864 0.00002 0.00000 0.00199 0.00199 2.10063 A46 2.09865 0.00000 0.00000 -0.00073 -0.00073 2.09792 A47 2.08643 -0.00002 0.00000 -0.00122 -0.00122 2.08521 A48 2.09811 0.00001 0.00000 0.00195 0.00195 2.10005 A49 2.10351 0.00000 0.00000 -0.00124 -0.00124 2.10226 A50 2.08373 0.00000 0.00000 0.00152 0.00152 2.08525 A51 2.09587 0.00001 0.00000 -0.00027 -0.00027 2.09560 A52 2.10368 -0.00003 0.00000 -0.00274 -0.00274 2.10095 A53 2.08360 0.00001 0.00000 0.00289 0.00289 2.08649 A54 2.09580 0.00002 0.00000 -0.00015 -0.00014 2.09566 A55 2.08238 0.00000 0.00000 0.00242 0.00241 2.08479 A56 2.10061 -0.00001 0.00000 -0.00177 -0.00177 2.09884 A57 2.10020 0.00000 0.00000 -0.00064 -0.00064 2.09956 A58 2.17346 -0.00008 0.00000 -0.00443 -0.00443 2.16903 A59 2.14892 0.00008 0.00000 0.00123 0.00123 2.15016 A60 1.96080 0.00000 0.00000 0.00320 0.00318 1.96398 A61 1.98134 -0.00003 0.00000 0.00412 0.00407 1.98542 A62 1.83201 0.00003 0.00000 -0.00058 -0.00054 1.83147 A63 2.46983 0.00000 0.00000 -0.00355 -0.00360 2.46623 A64 1.97911 -0.00003 0.00000 0.00458 0.00457 1.98368 A65 1.82632 0.00007 0.00000 -0.00041 -0.00042 1.82590 A66 2.47775 -0.00004 0.00000 -0.00416 -0.00415 2.47360 A67 2.30997 0.00001 0.00000 -0.00188 -0.00188 2.30809 A68 2.09820 0.00001 0.00000 0.00096 0.00095 2.09915 A69 1.87502 -0.00002 0.00000 0.00092 0.00092 1.87593 A70 2.18901 0.00001 0.00000 0.00155 0.00154 2.19055 A71 1.88633 0.00001 0.00000 0.00060 0.00059 1.88692 A72 2.20785 -0.00002 0.00000 -0.00215 -0.00215 2.20570 A73 2.33248 0.00004 0.00000 -0.00267 -0.00268 2.32980 A74 1.85344 -0.00003 0.00000 0.00079 0.00079 1.85423 A75 2.09727 -0.00001 0.00000 0.00188 0.00188 2.09915 A76 2.15254 -0.00001 0.00000 -0.00301 -0.00308 2.14947 A77 2.16234 0.00002 0.00000 -0.00211 -0.00218 2.16016 A78 1.96830 -0.00001 0.00000 0.00513 0.00517 1.97347 A79 2.01864 -0.00004 0.00000 0.00113 0.00113 2.01977 A80 2.25641 0.00009 0.00000 -0.00070 -0.00070 2.25571 A81 2.00814 -0.00005 0.00000 -0.00043 -0.00043 2.00770 A82 2.09025 -0.00004 0.00000 -0.00166 -0.00166 2.08859 A83 2.15120 0.00004 0.00000 0.00290 0.00290 2.15409 A84 2.04174 0.00000 0.00000 -0.00123 -0.00123 2.04050 A85 1.80487 0.00004 0.00000 -0.00415 -0.00414 1.80073 A86 1.79970 0.00002 0.00000 -0.00607 -0.00610 1.79361 A87 1.87986 0.00003 0.00000 -0.00049 -0.00049 1.87937 A88 2.20213 -0.00001 0.00000 0.00001 0.00001 2.20214 A89 2.20119 -0.00002 0.00000 0.00048 0.00048 2.20167 A90 1.85144 -0.00008 0.00000 -0.00271 -0.00273 1.84871 A91 2.20441 0.00011 0.00000 0.00520 0.00521 2.20962 A92 2.22566 -0.00002 0.00000 -0.00236 -0.00235 2.22331 A93 1.84565 -0.00001 0.00000 -0.00305 -0.00317 1.84248 A94 2.23026 0.00001 0.00000 0.00256 0.00227 2.23253 A95 2.20724 0.00000 0.00000 0.00080 0.00051 2.20775 A96 1.93013 0.00001 0.00000 -0.00182 -0.00183 1.92830 A97 2.13961 -0.00001 0.00000 0.00129 0.00127 2.14088 A98 2.21345 0.00000 0.00000 0.00053 0.00052 2.21396 A99 3.13238 -0.00001 0.00000 -0.00643 -0.00643 3.12595 A100 3.12444 0.00000 0.00000 -0.00957 -0.00957 3.11486 A101 3.14288 0.00000 0.00000 -0.00003 -0.00003 3.14285 A102 3.14118 0.00000 0.00000 0.00013 0.00013 3.14131 D1 0.00070 0.00001 0.00000 0.00342 0.00341 0.00411 D2 -3.10788 0.00002 0.00000 0.00553 0.00553 -3.10235 D3 3.13962 0.00001 0.00000 -0.00050 -0.00051 3.13912 D4 0.03105 0.00002 0.00000 0.00162 0.00162 0.03266 D5 -0.00850 0.00000 0.00000 0.00714 0.00714 -0.00136 D6 -3.13276 -0.00001 0.00000 0.00090 0.00089 -3.13188 D7 3.13567 0.00001 0.00000 0.01092 0.01092 -3.13659 D8 0.01141 -0.00001 0.00000 0.00469 0.00467 0.01608 D9 -3.00345 0.00001 0.00000 -0.02076 -0.02077 -3.02422 D10 0.13767 0.00003 0.00000 -0.02652 -0.02651 0.11116 D11 0.13542 0.00001 0.00000 -0.02475 -0.02476 0.11066 D12 -3.00664 0.00003 0.00000 -0.03051 -0.03050 -3.03714 D13 0.00696 -0.00002 0.00000 -0.01041 -0.01041 -0.00345 D14 -3.12665 0.00000 0.00000 -0.00325 -0.00326 -3.12991 D15 3.11649 -0.00002 0.00000 -0.01225 -0.01225 3.10424 D16 -0.01713 0.00000 0.00000 -0.00509 -0.00510 -0.02222 D17 0.00872 -0.00002 0.00000 -0.01079 -0.01079 -0.00207 D18 -3.12710 0.00000 0.00000 -0.00884 -0.00884 -3.13594 D19 3.13274 0.00000 0.00000 -0.00437 -0.00438 3.12836 D20 -0.00307 0.00001 0.00000 -0.00242 -0.00243 -0.00551 D21 -0.00679 0.00000 0.00000 0.00675 0.00675 -0.00005 D22 3.13589 0.00001 0.00000 0.01663 0.01664 -3.13066 D23 3.12682 -0.00002 0.00000 -0.00044 -0.00045 3.12637 D24 -0.01368 -0.00001 0.00000 0.00944 0.00944 -0.00424 D25 -0.00095 0.00001 0.00000 0.00374 0.00372 0.00277 D26 3.13955 0.00000 0.00000 -0.00616 -0.00615 3.13340 D27 3.13487 0.00000 0.00000 0.00177 0.00175 3.13663 D28 -0.00781 -0.00001 0.00000 -0.00813 -0.00812 -0.01593 D29 -0.61011 0.00000 0.00000 -0.01259 -0.01260 -0.62272 D30 2.52316 0.00000 0.00000 -0.00974 -0.00975 2.51341 D31 2.53260 0.00001 0.00000 -0.00242 -0.00242 2.53018 D32 -0.61731 0.00001 0.00000 0.00043 0.00044 -0.61687 D33 2.34350 0.00000 0.00000 0.03221 0.03222 2.37572 D34 -0.80653 0.00000 0.00000 0.03017 0.03018 -0.77635 D35 -0.78988 0.00000 0.00000 0.02940 0.02940 -0.76049 D36 2.34327 -0.00001 0.00000 0.02736 0.02736 2.37063 D37 2.37616 -0.00001 0.00000 -0.04230 -0.04229 2.33387 D38 -0.77485 -0.00001 0.00000 -0.04041 -0.04041 -0.81526 D39 -0.77366 0.00000 0.00000 -0.03940 -0.03941 -0.81307 D40 2.35851 -0.00001 0.00000 -0.03752 -0.03753 2.32099 D41 3.13079 0.00000 0.00000 0.00084 0.00084 3.13163 D42 -0.00754 0.00000 0.00000 0.00058 0.00058 -0.00696 D43 -0.00248 0.00000 0.00000 0.00286 0.00286 0.00037 D44 -3.14081 0.00000 0.00000 0.00260 0.00260 -3.13821 D45 3.13947 0.00000 0.00000 0.00225 0.00225 -3.14146 D46 -0.00370 0.00000 0.00000 0.00070 0.00070 -0.00299 D47 -0.01045 0.00000 0.00000 0.00023 0.00023 -0.01022 D48 3.12956 0.00000 0.00000 -0.00132 -0.00132 3.12825 D49 0.01172 0.00000 0.00000 -0.00357 -0.00357 0.00814 D50 3.14099 0.00001 0.00000 -0.00173 -0.00173 3.13926 D51 -3.13317 0.00000 0.00000 -0.00330 -0.00330 -3.13647 D52 -0.00389 0.00001 0.00000 -0.00146 -0.00146 -0.00535 D53 0.01433 0.00000 0.00000 -0.00266 -0.00266 0.01168 D54 3.13898 0.00001 0.00000 -0.00227 -0.00227 3.13671 D55 -3.12567 0.00000 0.00000 -0.00110 -0.00110 -3.12677 D56 -0.00102 0.00001 0.00000 -0.00072 -0.00072 -0.00174 D57 -0.00791 0.00000 0.00000 0.00114 0.00115 -0.00677 D58 3.13636 0.00000 0.00000 0.00196 0.00196 3.13832 D59 -3.13711 0.00000 0.00000 -0.00071 -0.00071 -3.13782 D60 0.00717 0.00000 0.00000 0.00010 0.00010 0.00727 D61 -0.00510 0.00000 0.00000 0.00197 0.00197 -0.00314 D62 3.13380 0.00000 0.00000 0.00115 0.00115 3.13496 D63 -3.12964 0.00000 0.00000 0.00157 0.00157 -3.12807 D64 0.00927 0.00000 0.00000 0.00076 0.00076 0.01003 D65 3.12915 -0.00001 0.00000 0.00497 0.00497 3.13412 D66 -0.00950 -0.00001 0.00000 0.00563 0.00563 -0.00387 D67 -0.00316 0.00000 0.00000 0.00316 0.00316 0.00000 D68 3.14137 0.00000 0.00000 0.00382 0.00382 -3.13799 D69 3.14086 0.00001 0.00000 -0.00252 -0.00252 3.13834 D70 0.00032 0.00000 0.00000 -0.00118 -0.00118 -0.00086 D71 -0.01004 0.00000 0.00000 -0.00068 -0.00067 -0.01072 D72 3.13260 -0.00001 0.00000 0.00066 0.00066 3.13326 D73 0.01227 0.00000 0.00000 -0.00316 -0.00316 0.00911 D74 3.14047 0.00001 0.00000 -0.00221 -0.00220 3.13826 D75 -3.13229 0.00000 0.00000 -0.00383 -0.00383 -3.13612 D76 -0.00409 0.00001 0.00000 -0.00287 -0.00287 -0.00696 D77 0.01433 0.00000 0.00000 -0.00189 -0.00189 0.01244 D78 3.14108 0.00000 0.00000 -0.00129 -0.00129 3.13979 D79 -3.12832 0.00001 0.00000 -0.00324 -0.00324 -3.13156 D80 -0.00157 0.00001 0.00000 -0.00264 -0.00264 -0.00421 D81 -0.00806 0.00000 0.00000 0.00061 0.00061 -0.00744 D82 3.13477 0.00000 0.00000 0.00104 0.00103 3.13580 D83 -3.13616 0.00000 0.00000 -0.00037 -0.00037 -3.13652 D84 0.00666 0.00000 0.00000 0.00006 0.00006 0.00672 D85 -0.00524 0.00000 0.00000 0.00191 0.00190 -0.00333 D86 3.13512 0.00000 0.00000 0.00148 0.00148 3.13661 D87 -3.13188 0.00000 0.00000 0.00128 0.00128 -3.13061 D88 0.00848 0.00000 0.00000 0.00085 0.00085 0.00933 D89 -3.13954 0.00000 0.00000 -0.00504 -0.00503 3.13861 D90 0.00248 -0.00002 0.00000 0.00018 0.00017 0.00265 D91 3.13756 0.00002 0.00000 0.01240 0.01241 -3.13321 D92 0.05463 0.00001 0.00000 0.01014 0.01014 0.06478 D93 -0.00445 0.00003 0.00000 0.00727 0.00727 0.00282 D94 -3.08738 0.00002 0.00000 0.00500 0.00500 -3.08237 D95 -3.14096 0.00001 0.00000 0.01132 0.01135 -3.12961 D96 -0.00312 0.00002 0.00000 0.01236 0.01240 0.00927 D97 -0.00062 0.00001 0.00000 0.00306 0.00306 0.00244 D98 3.13721 0.00002 0.00000 0.00411 0.00411 3.14132 D99 0.00045 0.00000 0.00000 -0.00788 -0.00789 -0.00744 D100 -3.13919 0.00000 0.00000 0.00493 0.00491 -3.13427 D101 0.00054 -0.00001 0.00000 0.00390 0.00390 0.00445 D102 -3.13251 -0.00003 0.00000 -0.03466 -0.03469 3.11599 D103 3.14028 -0.00001 0.00000 -0.00825 -0.00822 3.13206 D104 0.00723 -0.00002 0.00000 -0.04681 -0.04682 -0.03958 D105 0.00042 0.00000 0.00000 -0.00878 -0.00875 -0.00834 D106 -3.13528 -0.00002 0.00000 -0.01045 -0.01042 3.13749 D107 0.00432 -0.00003 0.00000 -0.01121 -0.01119 -0.00687 D108 3.08630 -0.00001 0.00000 -0.00857 -0.00856 3.07774 D109 3.14032 -0.00001 0.00000 -0.00961 -0.00961 3.13071 D110 -0.06089 0.00000 0.00000 -0.00698 -0.00698 -0.06786 D111 -3.14014 -0.00002 0.00000 -0.06003 -0.06004 3.08301 D112 0.00202 0.00000 0.00000 -0.07567 -0.07566 -0.07364 D113 0.00126 -0.00001 0.00000 -0.05366 -0.05368 -0.05242 D114 -3.13977 0.00000 0.00000 -0.06930 -0.06929 3.07412 D115 -3.14132 0.00000 0.00000 0.00136 0.00135 -3.13997 D116 -0.00003 0.00000 0.00000 -0.00070 -0.00070 -0.00073 D117 0.00045 -0.00001 0.00000 -0.00441 -0.00441 -0.00396 D118 -3.14144 0.00000 0.00000 -0.00647 -0.00647 3.13528 D119 3.14130 0.00000 0.00000 0.00190 0.00189 -3.13999 D120 -0.00061 -0.00001 0.00000 -0.00697 -0.00698 -0.00759 D121 -0.00044 0.00001 0.00000 0.00683 0.00683 0.00638 D122 3.14083 0.00000 0.00000 -0.00204 -0.00204 3.13879 D123 -0.00018 0.00000 0.00000 0.01240 0.01240 0.01222 D124 -3.14158 0.00000 0.00000 0.00783 0.00784 -3.13374 D125 3.14143 0.00000 0.00000 0.00813 0.00812 -3.13363 D126 0.00003 0.00000 0.00000 0.00356 0.00357 0.00360 D127 -0.00030 0.00000 0.00000 0.00045 0.00045 0.00016 D128 -3.14159 0.00000 0.00000 0.00251 0.00251 -3.13908 D129 3.14132 0.00000 0.00000 -0.00388 -0.00387 3.13745 D130 0.00002 0.00000 0.00000 -0.00181 -0.00181 -0.00179 D131 -3.14045 -0.00001 0.00000 -0.01109 -0.01109 3.13165 D132 0.00094 -0.00001 0.00000 -0.01136 -0.01136 -0.01042 D133 0.00093 -0.00001 0.00000 -0.00603 -0.00603 -0.00510 D134 -3.14087 -0.00001 0.00000 -0.00629 -0.00630 3.13602 D135 0.00026 0.00000 0.00000 -0.00649 -0.00649 -0.00623 D136 -3.14100 0.00001 0.00000 0.00284 0.00284 -3.13816 D137 -3.14117 0.00000 0.00000 -0.01031 -0.01032 3.13170 D138 0.00075 0.00001 0.00000 -0.00098 -0.00099 -0.00023 D139 -3.14113 0.00001 0.00000 -0.00273 -0.00275 3.13930 D140 -0.00005 0.00000 0.00000 0.01135 0.01135 0.01130 D141 3.14076 0.00000 0.00000 0.00424 0.00425 -3.13818 D142 -0.00923 0.00001 0.00000 0.04214 0.04214 0.03291 D143 -0.00033 0.00001 0.00000 -0.00993 -0.00995 -0.01028 D144 3.13287 0.00002 0.00000 0.02797 0.02793 -3.12238 D145 -3.14127 0.00000 0.00000 -0.00313 -0.00313 3.13879 D146 0.00039 0.00000 0.00000 -0.00393 -0.00393 -0.00354 D147 0.00011 0.00000 0.00000 -0.00340 -0.00340 -0.00329 D148 -3.14141 0.00000 0.00000 -0.00420 -0.00420 3.13757 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.625404 0.001800 NO RMS Displacement 0.098483 0.001200 NO Predicted change in Energy=-6.902386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464804 -0.149951 -0.106465 2 6 0 2.100219 0.968573 0.455909 3 6 0 2.280913 -1.173276 -0.619025 4 6 0 3.482817 1.068571 0.502602 5 1 0 1.525674 1.774244 0.900336 6 6 0 3.660463 -1.081499 -0.572826 7 1 0 1.814277 -2.042051 -1.066091 8 6 0 4.294072 0.043355 -0.011965 9 1 0 3.939056 1.940497 0.953424 10 1 0 4.260816 -1.884698 -0.981103 11 7 0 5.696756 0.130451 0.042956 12 6 0 6.359999 1.381679 -0.116011 13 6 0 7.418539 1.733219 0.730062 14 6 0 5.970504 2.269739 -1.127305 15 6 0 8.072749 2.951171 0.565201 16 1 0 7.727511 1.050487 1.512267 17 6 0 6.621642 3.490142 -1.278189 18 1 0 5.160372 1.999816 -1.794220 19 6 0 7.677126 3.837898 -0.435196 20 1 0 8.889379 3.211059 1.229190 21 1 0 6.312310 4.165232 -2.068156 22 1 0 8.186569 4.786241 -0.558698 23 6 0 6.481875 -1.042534 0.267253 24 6 0 7.607839 -1.299390 -0.521485 25 6 0 6.136335 -1.940307 1.284156 26 6 0 8.375445 -2.438720 -0.294153 27 1 0 7.879081 -0.604126 -1.306958 28 6 0 6.900265 -3.083716 1.497960 29 1 0 5.268723 -1.738727 1.901205 30 6 0 8.024416 -3.338216 0.711977 31 1 0 9.244242 -2.628967 -0.913924 32 1 0 6.624013 -3.770928 2.289565 33 1 0 8.620971 -4.226567 0.882602 34 6 0 0.019222 -0.285508 -0.167535 35 6 0 -1.920140 -1.054920 -0.460738 36 6 0 -2.124705 0.224495 0.019448 37 6 0 -5.481434 -0.680052 -0.313979 38 6 0 -7.644049 -1.287116 -0.567108 39 6 0 -7.613844 -0.006345 0.011655 40 1 0 -8.534306 -1.841831 -0.813124 41 6 0 -4.055075 -0.555301 -0.273590 42 6 0 -8.619407 0.893977 0.437712 43 1 0 -8.265628 1.828628 0.864548 44 6 0 -9.987159 0.757151 0.389225 45 6 0 -10.818738 1.803247 0.884493 46 6 0 -10.641313 -0.390271 -0.137696 47 7 0 -11.479845 2.663573 1.290136 48 7 0 -11.146283 -1.337112 -0.572601 49 7 0 -0.618283 -1.389999 -0.577545 50 7 0 -3.427099 0.552225 0.149310 51 6 0 -6.326189 -1.703758 -0.768624 52 1 0 -6.014248 -2.643073 -1.198825 53 7 0 -0.859849 0.731492 0.206198 54 1 0 -0.611412 1.661879 0.499828 55 7 0 -3.179999 -1.567837 -0.649333 56 1 0 -3.431932 -2.474598 -1.010243 57 7 0 -6.271524 0.328607 0.144435 58 1 0 -5.895732 1.183654 0.528912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2979314 0.0235685 0.0222666 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.7526990519 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.04D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.81D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001251 0.000245 0.001294 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61105088 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127636 0.000484467 0.000100160 2 6 0.000719171 0.000506753 0.000085909 3 6 0.000056337 -0.000569661 0.000034253 4 6 -0.000080550 -0.000432578 -0.000028303 5 1 -0.000621211 0.000018356 -0.000333987 6 6 0.000654137 0.000565149 -0.000148777 7 1 -0.000459281 0.000342860 0.000239613 8 6 -0.002409025 -0.000335299 0.000137468 9 1 0.000393749 -0.000079695 0.000042663 10 1 0.000329229 0.000121619 0.000008452 11 7 0.003892588 -0.000939060 0.000104330 12 6 -0.001397880 -0.000583075 -0.000128416 13 6 0.000564486 0.000676562 0.000409907 14 6 -0.000182662 0.000187360 -0.000283963 15 6 -0.000090514 -0.000224235 -0.000220569 16 1 -0.000161529 -0.000033893 0.000019765 17 6 0.000296329 0.000106927 0.000374344 18 1 0.000014362 -0.000182346 0.000094882 19 6 -0.000093365 0.000099325 -0.000173161 20 1 0.000097140 -0.000040882 0.000089948 21 1 -0.000099230 0.000053228 -0.000041530 22 1 0.000021811 0.000073275 0.000000674 23 6 -0.002132493 0.001760614 -0.000104006 24 6 0.001077121 -0.000534888 -0.000511706 25 6 -0.000259298 -0.000415083 0.000314633 26 6 -0.000314456 0.000149180 0.000343391 27 1 -0.000057259 -0.000149319 -0.000041932 28 6 0.000496313 0.000081169 -0.000493081 29 1 0.000112016 -0.000072679 0.000025401 30 6 -0.000059934 -0.000036932 0.000126985 31 1 0.000131281 0.000038708 -0.000078033 32 1 -0.000132395 -0.000046240 0.000060716 33 1 0.000023058 -0.000088666 0.000037291 34 6 0.000493695 -0.000010436 -0.000239221 35 6 -0.001504261 -0.001185818 0.000018991 36 6 0.001833243 0.001338647 0.000261533 37 6 -0.000960931 0.001167383 -0.000074306 38 6 0.000396506 -0.001171553 -0.000627620 39 6 0.000044087 0.000654187 -0.000077857 40 1 -0.000007286 0.000101825 0.000199060 41 6 -0.001618959 -0.000147768 0.000981293 42 6 -0.000094073 0.000152256 -0.000203512 43 1 -0.000061622 -0.000217669 -0.000100310 44 6 -0.000438196 0.000522375 0.000308131 45 6 -0.001317349 0.002624541 0.001093807 46 6 0.000017725 -0.002177748 -0.000893834 47 7 0.001435743 -0.002271019 -0.001004286 48 7 0.000400677 0.001640176 0.000735113 49 7 0.000139257 0.002163465 0.000314084 50 7 0.000482213 -0.001979793 -0.001701521 51 6 -0.000955843 -0.000283937 0.000368516 52 1 -0.000110316 0.000183632 0.000014215 53 7 0.000043817 -0.001493988 0.000298502 54 1 0.000305868 -0.000487009 0.000153178 55 7 -0.000250540 0.001444119 -0.000443661 56 1 0.000087341 0.000215710 0.000576872 57 7 0.000122668 -0.001276884 0.000062927 58 1 0.000060853 -0.000005714 -0.000083416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892588 RMS 0.000782270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002857744 RMS 0.000484792 Search for a local minimum. Step number 38 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 DE= 2.12D-04 DEPred=-6.90D-06 R=-3.07D+01 Trust test=-3.07D+01 RLast= 2.03D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00007 0.00326 0.00425 0.00595 0.01313 Eigenvalues --- 0.01440 0.01487 0.01538 0.01768 0.01815 Eigenvalues --- 0.01850 0.01870 0.01888 0.01898 0.01900 Eigenvalues --- 0.01915 0.01937 0.02011 0.02027 0.02040 Eigenvalues --- 0.02055 0.02079 0.02093 0.02095 0.02103 Eigenvalues --- 0.02114 0.02118 0.02135 0.02140 0.02145 Eigenvalues --- 0.02146 0.02152 0.02159 0.02165 0.02170 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02181 Eigenvalues --- 0.02186 0.02189 0.02191 0.02192 0.02200 Eigenvalues --- 0.02217 0.02258 0.02416 0.02424 0.02510 Eigenvalues --- 0.03259 0.04486 0.04759 0.04912 0.04928 Eigenvalues --- 0.06636 0.08318 0.11020 0.13222 0.15435 Eigenvalues --- 0.15890 0.15917 0.15956 0.15988 0.15990 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16012 0.16013 0.16017 Eigenvalues --- 0.16053 0.16214 0.19746 0.20951 0.21591 Eigenvalues --- 0.21732 0.21961 0.21994 0.22051 0.22120 Eigenvalues --- 0.22887 0.23038 0.23120 0.23393 0.23558 Eigenvalues --- 0.24025 0.24151 0.24346 0.24485 0.24894 Eigenvalues --- 0.24914 0.24959 0.25002 0.25024 0.25265 Eigenvalues --- 0.25609 0.25745 0.26898 0.29236 0.30329 Eigenvalues --- 0.35264 0.35416 0.35479 0.35483 0.35484 Eigenvalues --- 0.35525 0.35556 0.35593 0.35598 0.35602 Eigenvalues --- 0.35616 0.35625 0.35681 0.35707 0.35720 Eigenvalues --- 0.36137 0.36472 0.37165 0.38369 0.39207 Eigenvalues --- 0.39743 0.40122 0.40972 0.41356 0.41490 Eigenvalues --- 0.41714 0.41827 0.41891 0.42007 0.42188 Eigenvalues --- 0.42235 0.42254 0.42955 0.43371 0.43834 Eigenvalues --- 0.44257 0.44929 0.45025 0.45244 0.45822 Eigenvalues --- 0.45882 0.45985 0.46071 0.46241 0.46260 Eigenvalues --- 0.46546 0.46701 0.46758 0.46772 0.46991 Eigenvalues --- 0.47105 0.47765 0.48294 0.48804 0.49782 Eigenvalues --- 0.51470 0.52449 0.53614 0.53967 0.55473 Eigenvalues --- 0.58067 1.29998 1.38999 Eigenvalue 1 is 6.59D-05 Eigenvector: D10 D12 D9 D11 D110 1 -0.46532 -0.45947 -0.45337 -0.44753 0.18689 D94 D108 D92 D2 D4 1 -0.17588 0.17565 -0.16517 -0.07400 -0.06829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-1.37810248D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.03073 0.96927 Iteration 1 RMS(Cart)= 0.20422197 RMS(Int)= 0.01037673 Iteration 2 RMS(Cart)= 0.05292518 RMS(Int)= 0.00058529 Iteration 3 RMS(Cart)= 0.00138881 RMS(Int)= 0.00010531 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00010531 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65311 0.00009 0.00037 0.00063 0.00100 2.65411 R2 2.65636 0.00019 -0.00021 -0.00060 -0.00081 2.65554 R3 2.74616 0.00150 0.00476 0.00055 0.00531 2.75147 R4 2.62104 -0.00004 -0.00056 -0.00065 -0.00121 2.61983 R5 2.04991 0.00021 0.00036 0.00029 0.00065 2.05056 R6 2.61419 0.00065 0.00162 0.00093 0.00254 2.61673 R7 2.04614 -0.00018 -0.00037 0.00014 -0.00023 2.04590 R8 2.65504 -0.00031 -0.00099 0.00133 0.00034 2.65538 R9 2.04549 0.00012 0.00015 0.00005 0.00020 2.04570 R10 2.65997 -0.00062 -0.00220 0.00007 -0.00213 2.65783 R11 2.04601 0.00009 0.00012 -0.00004 0.00008 2.04609 R12 2.65782 0.00173 0.00735 -0.00141 0.00594 2.66377 R13 2.69293 -0.00038 0.00037 0.00121 0.00158 2.69451 R14 2.70080 -0.00123 -0.00751 0.00047 -0.00704 2.69376 R15 2.64557 0.00060 0.00118 -0.00011 0.00106 2.64663 R16 2.64769 0.00015 -0.00010 -0.00010 -0.00020 2.64749 R17 2.63112 -0.00011 -0.00051 0.00021 -0.00031 2.63081 R18 2.04705 -0.00001 0.00016 0.00008 0.00024 2.04729 R19 2.62946 0.00023 0.00065 0.00034 0.00099 2.63045 R20 2.04750 -0.00002 0.00000 0.00010 0.00010 2.04760 R21 2.63452 0.00010 0.00035 0.00019 0.00054 2.63506 R22 2.04868 0.00012 0.00034 0.00007 0.00041 2.04909 R23 2.63589 -0.00012 -0.00056 0.00013 -0.00043 2.63547 R24 2.04883 0.00009 0.00030 0.00010 0.00040 2.04923 R25 2.04766 0.00007 0.00022 0.00009 0.00031 2.04797 R26 2.64283 0.00114 0.00419 0.00001 0.00420 2.64703 R27 2.64527 0.00050 0.00218 0.00029 0.00247 2.64774 R28 2.63139 -0.00013 -0.00108 0.00021 -0.00087 2.63051 R29 2.04748 -0.00008 -0.00033 -0.00002 -0.00035 2.04713 R30 2.62983 0.00013 0.00024 0.00027 0.00051 2.63034 R31 2.04766 -0.00009 -0.00048 -0.00003 -0.00051 2.04715 R32 2.63521 -0.00013 -0.00028 0.00002 -0.00026 2.63495 R33 2.04852 0.00014 0.00049 0.00007 0.00056 2.04908 R34 2.63632 -0.00031 -0.00115 0.00027 -0.00089 2.63543 R35 2.04860 0.00011 0.00046 0.00011 0.00056 2.04916 R36 2.04768 0.00009 0.00014 0.00006 0.00021 2.04789 R37 2.53140 -0.00014 -0.00214 -0.00072 -0.00290 2.52850 R38 2.63665 -0.00066 -0.00149 0.00060 -0.00074 2.63591 R39 2.61119 -0.00076 -0.00002 -0.00052 -0.00060 2.61060 R40 2.54991 0.00115 0.00300 0.00143 0.00424 2.55415 R41 2.59512 0.00109 0.00051 0.00016 0.00067 2.59579 R42 2.54973 0.00094 0.00157 0.00064 0.00223 2.55196 R43 2.59917 0.00068 -0.00027 0.00061 0.00049 2.59966 R44 2.70679 0.00150 0.00330 0.00056 0.00386 2.71066 R45 2.65120 0.00082 0.00217 0.00054 0.00271 2.65392 R46 2.57154 -0.00099 -0.00292 -0.00076 -0.00368 2.56786 R47 2.65656 0.00064 0.00210 -0.00026 0.00184 2.65841 R48 2.03599 -0.00009 -0.00017 0.00012 -0.00005 2.03594 R49 2.63951 -0.00045 -0.00145 0.00048 -0.00098 2.63853 R50 2.67465 0.00019 0.00045 0.00000 0.00045 2.67510 R51 2.62641 -0.00012 -0.00076 0.00096 0.00020 2.62661 R52 2.53520 0.00005 -0.00141 -0.00095 -0.00236 2.53284 R53 2.62677 -0.00014 -0.00027 0.00160 0.00130 2.62807 R54 2.05357 -0.00025 -0.00059 0.00007 -0.00052 2.05304 R55 2.59919 -0.00014 -0.00083 0.00006 -0.00078 2.59842 R56 2.69320 0.00022 0.00032 0.00049 0.00081 2.69400 R57 2.68723 0.00030 0.00108 -0.00001 0.00107 2.68830 R58 2.18896 -0.00286 -0.00228 0.00092 -0.00136 2.18760 R59 2.18804 -0.00179 -0.00145 0.00061 -0.00084 2.18721 R60 2.03941 -0.00020 -0.00045 0.00000 -0.00045 2.03896 R61 1.90249 -0.00033 -0.00076 0.00015 -0.00061 1.90188 R62 1.90473 -0.00042 -0.00084 -0.00003 -0.00087 1.90386 R63 1.90867 -0.00001 0.00015 -0.00013 0.00002 1.90869 A1 2.05249 0.00007 0.00219 -0.00018 0.00202 2.05451 A2 2.14285 -0.00007 -0.00111 -0.00222 -0.00333 2.13952 A3 2.08783 0.00000 -0.00107 0.00238 0.00132 2.08914 A4 2.12008 -0.00024 -0.00222 -0.00003 -0.00228 2.11780 A5 2.11310 -0.00049 -0.00467 -0.00169 -0.00641 2.10669 A6 2.04950 0.00073 0.00694 0.00114 0.00802 2.05752 A7 2.11589 -0.00007 -0.00081 0.00033 -0.00050 2.11540 A8 2.07654 -0.00057 -0.00445 0.00195 -0.00251 2.07403 A9 2.09070 0.00064 0.00519 -0.00231 0.00288 2.09357 A10 2.10673 0.00014 0.00000 0.00055 0.00057 2.10730 A11 2.08548 0.00032 0.00294 -0.00092 0.00203 2.08751 A12 2.09088 -0.00046 -0.00287 0.00029 -0.00258 2.08830 A13 2.11206 -0.00029 -0.00195 0.00007 -0.00189 2.11016 A14 2.08421 0.00049 0.00322 -0.00113 0.00209 2.08631 A15 2.08689 -0.00020 -0.00126 0.00104 -0.00021 2.08668 A16 2.05912 0.00038 0.00275 -0.00077 0.00197 2.06109 A17 2.11341 -0.00069 -0.00408 -0.00140 -0.00547 2.10793 A18 2.11061 0.00031 0.00138 0.00217 0.00355 2.11416 A19 2.11086 -0.00168 -0.01085 -0.00078 -0.01163 2.09923 A20 2.09806 0.00018 0.00516 0.00364 0.00880 2.10686 A21 2.07425 0.00150 0.00567 -0.00282 0.00284 2.07709 A22 2.10015 0.00041 0.00062 -0.00086 -0.00024 2.09990 A23 2.10326 -0.00017 -0.00009 0.00051 0.00042 2.10368 A24 2.07973 -0.00025 -0.00051 0.00035 -0.00016 2.07957 A25 2.09829 0.00007 0.00048 -0.00002 0.00047 2.09876 A26 2.08725 -0.00017 -0.00192 0.00001 -0.00191 2.08534 A27 2.09764 0.00010 0.00144 0.00000 0.00144 2.09908 A28 2.09913 0.00001 -0.00016 -0.00019 -0.00036 2.09877 A29 2.08775 -0.00021 -0.00160 0.00024 -0.00137 2.08638 A30 2.09630 0.00020 0.00177 -0.00004 0.00173 2.09803 A31 2.10367 0.00009 -0.00021 -0.00026 -0.00048 2.10320 A32 2.08417 -0.00011 -0.00029 0.00018 -0.00011 2.08406 A33 2.09530 0.00003 0.00048 0.00009 0.00057 2.09587 A34 2.10277 0.00015 0.00040 -0.00013 0.00028 2.10304 A35 2.08474 -0.00012 -0.00056 0.00011 -0.00046 2.08429 A36 2.09555 -0.00003 0.00015 0.00002 0.00018 2.09573 A37 2.08270 -0.00007 -0.00003 0.00027 0.00024 2.08293 A38 2.10022 0.00004 0.00007 -0.00009 -0.00002 2.10020 A39 2.10027 0.00003 -0.00004 -0.00018 -0.00022 2.10005 A40 2.09960 0.00033 -0.00036 -0.00110 -0.00146 2.09814 A41 2.09992 0.00025 0.00469 0.00116 0.00585 2.10577 A42 2.08363 -0.00057 -0.00434 -0.00007 -0.00441 2.07922 A43 2.09673 0.00010 0.00209 0.00034 0.00243 2.09916 A44 2.08582 0.00000 -0.00015 0.00051 0.00036 2.08618 A45 2.10063 -0.00010 -0.00193 -0.00086 -0.00279 2.09784 A46 2.09792 0.00003 0.00071 -0.00030 0.00040 2.09832 A47 2.08521 0.00008 0.00118 0.00013 0.00131 2.08652 A48 2.10005 -0.00011 -0.00189 0.00017 -0.00171 2.09834 A49 2.10226 0.00020 0.00120 -0.00017 0.00104 2.10330 A50 2.08525 -0.00015 -0.00148 0.00007 -0.00141 2.08384 A51 2.09560 -0.00005 0.00026 0.00010 0.00037 2.09597 A52 2.10095 0.00035 0.00265 0.00034 0.00300 2.10394 A53 2.08649 -0.00027 -0.00280 -0.00031 -0.00311 2.08338 A54 2.09566 -0.00008 0.00014 -0.00003 0.00011 2.09577 A55 2.08479 -0.00011 -0.00234 -0.00013 -0.00247 2.08232 A56 2.09884 0.00009 0.00172 0.00037 0.00209 2.10092 A57 2.09956 0.00002 0.00062 -0.00024 0.00039 2.09994 A58 2.16903 0.00121 0.00430 0.00244 0.00659 2.17562 A59 2.15016 0.00018 -0.00120 -0.00272 -0.00406 2.14610 A60 1.96398 -0.00140 -0.00309 0.00031 -0.00253 1.96146 A61 1.98542 -0.00135 -0.00395 -0.00104 -0.00505 1.98037 A62 1.83147 0.00023 0.00052 0.00072 0.00130 1.83277 A63 2.46623 0.00112 0.00349 0.00033 0.00382 2.47005 A64 1.98368 -0.00142 -0.00443 -0.00109 -0.00559 1.97808 A65 1.82590 0.00027 0.00040 0.00110 0.00173 1.82763 A66 2.47360 0.00114 0.00402 -0.00001 0.00385 2.47745 A67 2.30809 0.00035 0.00182 -0.00251 -0.00069 2.30740 A68 2.09915 -0.00006 -0.00092 0.00249 0.00157 2.10072 A69 1.87593 -0.00029 -0.00089 0.00002 -0.00087 1.87507 A70 2.19055 0.00001 -0.00150 0.00052 -0.00097 2.18958 A71 1.88692 -0.00031 -0.00058 -0.00011 -0.00069 1.88623 A72 2.20570 0.00031 0.00208 -0.00041 0.00167 2.20737 A73 2.32980 0.00050 0.00259 -0.00021 0.00239 2.33219 A74 1.85423 -0.00010 -0.00076 0.00000 -0.00077 1.85346 A75 2.09915 -0.00041 -0.00182 0.00021 -0.00161 2.09754 A76 2.14947 0.00119 0.00298 0.00289 0.00586 2.15533 A77 2.16016 0.00080 0.00211 -0.00171 0.00039 2.16055 A78 1.97347 -0.00199 -0.00501 -0.00114 -0.00617 1.96730 A79 2.01977 -0.00021 -0.00109 0.00072 -0.00038 2.01940 A80 2.25571 0.00038 0.00068 -0.00122 -0.00054 2.25517 A81 2.00770 -0.00017 0.00042 0.00050 0.00092 2.00862 A82 2.08859 0.00006 0.00161 0.00004 0.00166 2.09025 A83 2.15409 -0.00041 -0.00281 0.00095 -0.00186 2.15223 A84 2.04050 0.00035 0.00120 -0.00099 0.00020 2.04071 A85 1.80073 0.00157 0.00401 0.00049 0.00444 1.80517 A86 1.79361 0.00211 0.00591 0.00155 0.00751 1.80111 A87 1.87937 0.00023 0.00048 0.00001 0.00049 1.87986 A88 2.20214 -0.00006 -0.00001 0.00023 0.00022 2.20236 A89 2.20167 -0.00017 -0.00047 -0.00023 -0.00070 2.20097 A90 1.84871 0.00090 0.00265 -0.00080 0.00139 1.85010 A91 2.20962 -0.00083 -0.00505 -0.00390 -0.01004 2.19958 A92 2.22331 -0.00008 0.00227 0.00072 0.00180 2.22511 A93 1.84248 0.00107 0.00307 -0.00003 0.00302 1.84551 A94 2.23253 -0.00051 -0.00220 0.00055 -0.00165 2.23088 A95 2.20775 -0.00055 -0.00049 -0.00048 -0.00098 2.20676 A96 1.92830 0.00047 0.00177 0.00009 0.00186 1.93016 A97 2.14088 -0.00030 -0.00123 0.00276 0.00154 2.14242 A98 2.21396 -0.00016 -0.00050 -0.00287 -0.00336 2.21060 A99 3.12595 0.00054 0.00623 0.00104 0.00727 3.13323 A100 3.11486 0.00092 0.00928 -0.00247 0.00681 3.12167 A101 3.14285 0.00004 0.00003 -0.00027 -0.00024 3.14260 A102 3.14131 0.00004 -0.00013 -0.00050 -0.00062 3.14069 D1 0.00411 -0.00011 -0.00330 0.00914 0.00585 0.00996 D2 -3.10235 -0.00016 -0.00536 0.02920 0.02378 -3.07857 D3 3.13912 -0.00004 0.00049 0.00683 0.00733 -3.13673 D4 0.03266 -0.00009 -0.00157 0.02689 0.02526 0.05793 D5 -0.00136 -0.00012 -0.00692 -0.00719 -0.01413 -0.01549 D6 -3.13188 0.00003 -0.00086 -0.00400 -0.00486 -3.13674 D7 -3.13659 -0.00019 -0.01059 -0.00493 -0.01555 3.13105 D8 0.01608 -0.00004 -0.00452 -0.00175 -0.00628 0.00980 D9 -3.02422 -0.00003 0.02013 0.17436 0.19450 -2.82972 D10 0.11116 -0.00005 0.02570 0.17960 0.20527 0.31642 D11 0.11066 0.00004 0.02400 0.17199 0.19602 0.30668 D12 -3.03714 0.00002 0.02957 0.17723 0.20678 -2.83036 D13 -0.00345 0.00023 0.01009 -0.00418 0.00592 0.00247 D14 -3.12991 0.00004 0.00316 0.00134 0.00453 -3.12538 D15 3.10424 0.00025 0.01187 -0.02359 -0.01179 3.09245 D16 -0.02222 0.00006 0.00494 -0.01807 -0.01318 -0.03541 D17 -0.00207 0.00024 0.01046 0.00027 0.01073 0.00866 D18 -3.13594 0.00017 0.00857 0.00305 0.01163 -3.12431 D19 3.12836 0.00008 0.00425 -0.00291 0.00133 3.12969 D20 -0.00551 0.00001 0.00236 -0.00013 0.00222 -0.00328 D21 -0.00005 -0.00011 -0.00654 -0.00292 -0.00948 -0.00952 D22 -3.13066 -0.00029 -0.01613 -0.00259 -0.01871 3.13382 D23 3.12637 0.00008 0.00044 -0.00847 -0.00804 3.11832 D24 -0.00424 -0.00010 -0.00915 -0.00813 -0.01728 -0.02152 D25 0.00277 -0.00012 -0.00361 0.00485 0.00126 0.00403 D26 3.13340 0.00006 0.00596 0.00450 0.01047 -3.13932 D27 3.13663 -0.00004 -0.00170 0.00206 0.00037 3.13700 D28 -0.01593 0.00013 0.00787 0.00171 0.00958 -0.00635 D29 -0.62272 0.00029 0.01222 0.00671 0.01893 -0.60378 D30 2.51341 0.00025 0.00945 0.01598 0.02542 2.53883 D31 2.53018 0.00010 0.00234 0.00707 0.00942 2.53961 D32 -0.61687 0.00006 -0.00043 0.01635 0.01591 -0.60096 D33 2.37572 -0.00005 -0.03123 -0.00446 -0.03571 2.34001 D34 -0.77635 0.00004 -0.02925 -0.00418 -0.03345 -0.80980 D35 -0.76049 0.00000 -0.02849 -0.01363 -0.04210 -0.80259 D36 2.37063 0.00008 -0.02652 -0.01335 -0.03984 2.33079 D37 2.33387 0.00012 0.04099 0.00623 0.04719 2.38107 D38 -0.81526 0.00011 0.03916 0.00444 0.04357 -0.77169 D39 -0.81307 0.00007 0.03820 0.01532 0.05355 -0.75952 D40 2.32099 0.00006 0.03637 0.01353 0.04993 2.37091 D41 3.13163 -0.00001 -0.00082 0.00047 -0.00035 3.13128 D42 -0.00696 0.00001 -0.00057 0.00115 0.00058 -0.00637 D43 0.00037 -0.00009 -0.00277 0.00019 -0.00258 -0.00220 D44 -3.13821 -0.00007 -0.00252 0.00087 -0.00165 -3.13986 D45 -3.14146 -0.00008 -0.00218 0.00075 -0.00143 3.14029 D46 -0.00299 -0.00004 -0.00068 0.00140 0.00071 -0.00228 D47 -0.01022 0.00000 -0.00022 0.00102 0.00080 -0.00942 D48 3.12825 0.00004 0.00128 0.00167 0.00295 3.13119 D49 0.00814 0.00011 0.00346 -0.00113 0.00233 0.01047 D50 3.13926 0.00005 0.00168 -0.00076 0.00092 3.14018 D51 -3.13647 0.00009 0.00320 -0.00182 0.00138 -3.13509 D52 -0.00535 0.00003 0.00142 -0.00145 -0.00003 -0.00538 D53 0.01168 0.00007 0.00257 -0.00132 0.00126 0.01293 D54 3.13671 0.00005 0.00220 -0.00134 0.00086 3.13757 D55 -3.12677 0.00003 0.00107 -0.00197 -0.00090 -3.12767 D56 -0.00174 0.00002 0.00069 -0.00199 -0.00129 -0.00303 D57 -0.00677 -0.00004 -0.00111 0.00085 -0.00026 -0.00703 D58 3.13832 -0.00007 -0.00190 0.00091 -0.00099 3.13733 D59 -3.13782 0.00003 0.00069 0.00047 0.00116 -3.13666 D60 0.00727 0.00000 -0.00010 0.00054 0.00044 0.00771 D61 -0.00314 -0.00005 -0.00190 0.00038 -0.00153 -0.00467 D62 3.13496 -0.00002 -0.00112 0.00032 -0.00080 3.13416 D63 -3.12807 -0.00003 -0.00152 0.00040 -0.00113 -3.12919 D64 0.01003 -0.00001 -0.00073 0.00033 -0.00040 0.00963 D65 3.13412 -0.00009 -0.00482 -0.00099 -0.00580 3.12832 D66 -0.00387 -0.00007 -0.00546 0.00017 -0.00528 -0.00915 D67 0.00000 -0.00009 -0.00306 0.00078 -0.00228 -0.00229 D68 -3.13799 -0.00007 -0.00370 0.00194 -0.00176 -3.13976 D69 3.13834 0.00003 0.00244 0.00220 0.00465 -3.14020 D70 -0.00086 0.00002 0.00115 0.00272 0.00386 0.00300 D71 -0.01072 0.00003 0.00065 0.00042 0.00108 -0.00964 D72 3.13326 0.00001 -0.00064 0.00094 0.00029 3.13356 D73 0.00911 0.00008 0.00306 -0.00130 0.00176 0.01087 D74 3.13826 0.00005 0.00214 -0.00065 0.00148 3.13975 D75 -3.13612 0.00006 0.00371 -0.00247 0.00124 -3.13487 D76 -0.00696 0.00003 0.00278 -0.00182 0.00096 -0.00600 D77 0.01244 0.00004 0.00183 -0.00111 0.00072 0.01316 D78 3.13979 0.00003 0.00125 -0.00106 0.00019 3.13998 D79 -3.13156 0.00006 0.00314 -0.00163 0.00151 -3.13005 D80 -0.00421 0.00005 0.00256 -0.00158 0.00098 -0.00323 D81 -0.00744 -0.00002 -0.00059 0.00061 0.00002 -0.00742 D82 3.13580 -0.00004 -0.00100 0.00081 -0.00019 3.13561 D83 -3.13652 0.00001 0.00035 -0.00004 0.00031 -3.13621 D84 0.00672 -0.00001 -0.00006 0.00016 0.00010 0.00682 D85 -0.00333 -0.00004 -0.00185 0.00059 -0.00125 -0.00459 D86 3.13661 -0.00002 -0.00143 0.00039 -0.00104 3.13556 D87 -3.13061 -0.00003 -0.00124 0.00055 -0.00069 -3.13130 D88 0.00933 -0.00001 -0.00083 0.00035 -0.00048 0.00885 D89 3.13861 0.00006 0.00488 0.00564 0.01044 -3.13413 D90 0.00265 0.00008 -0.00016 0.00090 0.00068 0.00333 D91 -3.13321 -0.00032 -0.01203 -0.00938 -0.02127 3.12870 D92 0.06478 -0.00011 -0.00983 0.06321 0.05311 0.11789 D93 0.00282 -0.00033 -0.00705 -0.00468 -0.01166 -0.00884 D94 -3.08237 -0.00012 -0.00485 0.06791 0.06272 -3.01965 D95 -3.12961 -0.00035 -0.01100 -0.00378 -0.01482 3.13876 D96 0.00927 -0.00042 -0.01202 -0.00623 -0.01822 -0.00895 D97 0.00244 -0.00033 -0.00297 -0.00333 -0.00633 -0.00389 D98 3.14132 -0.00040 -0.00398 -0.00578 -0.00973 3.13159 D99 -0.00744 0.00022 0.00765 0.00337 0.01103 0.00360 D100 -3.13427 0.00020 -0.00476 0.00267 -0.00208 -3.13635 D101 0.00445 0.00011 -0.00378 0.00272 -0.00103 0.00342 D102 3.11599 0.00026 0.03362 0.00405 0.03770 -3.12950 D103 3.13206 0.00011 0.00797 0.00336 0.01139 -3.13973 D104 -0.03958 0.00026 0.04538 0.00469 0.05011 0.01053 D105 -0.00834 0.00040 0.00849 0.00238 0.01091 0.00257 D106 3.13749 0.00051 0.01010 0.00620 0.01627 -3.12943 D107 -0.00687 0.00042 0.01085 0.00619 0.01702 0.01015 D108 3.07774 0.00018 0.00830 -0.06735 -0.05931 3.01842 D109 3.13071 0.00031 0.00931 0.00257 0.01192 -3.14055 D110 -0.06786 0.00006 0.00676 -0.07097 -0.06441 -0.13228 D111 3.08301 0.00023 0.05820 0.01646 0.07464 -3.12554 D112 -0.07364 0.00042 0.07333 0.02002 0.09337 0.01973 D113 -0.05242 0.00020 0.05203 0.01623 0.06824 0.01582 D114 3.07412 0.00038 0.06716 0.01979 0.08697 -3.12209 D115 -3.13997 0.00007 -0.00131 -0.00050 -0.00180 3.14142 D116 -0.00073 0.00001 0.00068 0.00210 0.00279 0.00206 D117 -0.00396 0.00010 0.00428 -0.00028 0.00399 0.00004 D118 3.13528 0.00004 0.00627 0.00232 0.00859 -3.13932 D119 -3.13999 -0.00019 -0.00183 -0.00051 -0.00233 3.14086 D120 -0.00759 0.00005 0.00677 -0.00245 0.00434 -0.00325 D121 0.00638 -0.00022 -0.00662 -0.00068 -0.00730 -0.00091 D122 3.13879 0.00002 0.00198 -0.00261 -0.00063 3.13816 D123 0.01222 -0.00007 -0.01202 -0.00213 -0.01415 -0.00193 D124 -3.13374 -0.00012 -0.00760 -0.00136 -0.00897 3.14048 D125 -3.13363 -0.00012 -0.00787 -0.00227 -0.01014 3.13942 D126 0.00360 -0.00017 -0.00346 -0.00150 -0.00495 -0.00135 D127 0.00016 0.00004 -0.00044 0.00112 0.00067 0.00083 D128 -3.13908 0.00011 -0.00243 -0.00149 -0.00392 3.14019 D129 3.13745 -0.00001 0.00375 0.00098 0.00473 -3.14101 D130 -0.00179 0.00005 0.00176 -0.00162 0.00014 -0.00165 D131 3.13165 0.00004 0.01075 -0.00036 0.01039 -3.14115 D132 -0.01042 0.00008 0.01101 -0.00091 0.01010 -0.00032 D133 -0.00510 0.00010 0.00584 -0.00122 0.00463 -0.00047 D134 3.13602 0.00014 0.00610 -0.00176 0.00434 3.14036 D135 -0.00623 0.00024 0.00629 0.00135 0.00764 0.00141 D136 -3.13816 0.00000 -0.00275 0.00335 0.00062 -3.13754 D137 3.13170 0.00020 0.01000 0.00200 0.01200 -3.13949 D138 -0.00023 -0.00005 0.00096 0.00400 0.00497 0.00474 D139 3.13930 -0.00014 0.00267 0.00270 0.00538 -3.13850 D140 0.01130 -0.00033 -0.01100 -0.00050 -0.01153 -0.00023 D141 -3.13818 -0.00004 -0.00412 -0.00473 -0.00884 3.13616 D142 0.03291 -0.00019 -0.04084 -0.00606 -0.04685 -0.01395 D143 -0.01028 0.00015 0.00965 -0.00146 0.00818 -0.00210 D144 -3.12238 0.00000 -0.02707 -0.00279 -0.02983 3.13097 D145 3.13879 0.00000 0.00303 0.00086 0.00389 -3.14051 D146 -0.00354 0.00006 0.00381 0.00067 0.00449 0.00094 D147 -0.00329 0.00004 0.00329 0.00032 0.00361 0.00032 D148 3.13757 0.00010 0.00407 0.00013 0.00420 -3.14141 Item Value Threshold Converged? Maximum Force 0.002858 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 1.673862 0.001800 NO RMS Displacement 0.250621 0.001200 NO Predicted change in Energy=-2.291308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471701 -0.218486 0.013014 2 6 0 2.109398 0.872110 0.626645 3 6 0 2.282744 -1.197333 -0.585989 4 6 0 3.490773 0.989350 0.633171 5 1 0 1.533582 1.625575 1.154086 6 6 0 3.662680 -1.082411 -0.588354 7 1 0 1.809965 -2.043536 -1.068214 8 6 0 4.297117 0.015768 0.019625 9 1 0 3.953479 1.833973 1.127538 10 1 0 4.260932 -1.844444 -1.071814 11 7 0 5.701324 0.138985 0.017696 12 6 0 6.309985 1.425337 -0.071420 13 6 0 7.367983 1.767337 0.780156 14 6 0 5.865505 2.359099 -1.016567 15 6 0 7.969349 3.019208 0.683701 16 1 0 7.717055 1.048753 1.511930 17 6 0 6.462894 3.613763 -1.097432 18 1 0 5.053853 2.097627 -1.685089 19 6 0 7.518945 3.950674 -0.251125 20 1 0 8.786571 3.270133 1.350757 21 1 0 6.110684 4.324803 -1.836559 22 1 0 7.986543 4.925835 -0.321142 23 6 0 6.533587 -1.015145 0.103164 24 6 0 7.661104 -1.133640 -0.719494 25 6 0 6.245223 -2.037706 1.016597 26 6 0 8.483520 -2.252823 -0.625969 27 1 0 7.891089 -0.346048 -1.426838 28 6 0 7.064878 -3.160047 1.093723 29 1 0 5.379154 -1.949559 1.661350 30 6 0 8.189220 -3.274139 0.276544 31 1 0 9.351708 -2.330707 -1.270909 32 1 0 6.829598 -3.942418 1.806744 33 1 0 8.827938 -4.147030 0.343615 34 6 0 0.023419 -0.365690 -0.015060 35 6 0 -1.923700 -1.161272 -0.196391 36 6 0 -2.119427 0.175520 0.091940 37 6 0 -5.488580 -0.752374 -0.125695 38 6 0 -7.652771 -1.392843 -0.269784 39 6 0 -7.620188 -0.012495 -0.000389 40 1 0 -8.544588 -1.984661 -0.392840 41 6 0 -4.059886 -0.629693 -0.089143 42 6 0 -8.621958 0.971161 0.180749 43 1 0 -8.263811 1.977277 0.380198 44 6 0 -9.989775 0.836694 0.139729 45 6 0 -10.819572 1.976348 0.351798 46 6 0 -10.646124 -0.400930 -0.107746 47 7 0 -11.485451 2.907248 0.525383 48 7 0 -11.159553 -1.418063 -0.311340 49 7 0 -0.620142 -1.511003 -0.268823 50 7 0 -3.422664 0.522788 0.160243 51 6 0 -6.335845 -1.850130 -0.347934 52 1 0 -6.025707 -2.865181 -0.541999 53 7 0 -0.851886 0.694753 0.219333 54 1 0 -0.594279 1.661122 0.331935 55 7 0 -3.186675 -1.688907 -0.311971 56 1 0 -3.441767 -2.643529 -0.508549 57 7 0 -6.276845 0.335113 0.080450 58 1 0 -5.901960 1.254335 0.266631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2979713 0.0236281 0.0221562 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.5199163484 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.09D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.97D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001067 -0.000447 -0.002121 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61114419 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354170 0.000094980 0.000056471 2 6 -0.000555619 0.000110605 0.000143506 3 6 0.000097264 -0.000020004 0.000009898 4 6 0.000425880 -0.000253149 -0.000172210 5 1 -0.000492536 -0.000010409 -0.000452600 6 6 -0.000026276 -0.000091687 0.000010250 7 1 -0.000177440 -0.000018465 0.000072052 8 6 -0.000402990 0.000326482 0.000075145 9 1 0.000077475 -0.000107771 0.000082818 10 1 0.000052389 0.000073584 -0.000000473 11 7 0.000495675 -0.000107065 -0.000097799 12 6 -0.000131114 0.000059078 0.000098654 13 6 0.000006673 0.000103079 -0.000000604 14 6 0.000069466 0.000040093 0.000001142 15 6 -0.000023927 -0.000027764 -0.000034642 16 1 -0.000083341 0.000009951 0.000028324 17 6 0.000023650 -0.000052587 0.000022778 18 1 0.000056793 -0.000050346 0.000001119 19 6 -0.000015638 -0.000026835 -0.000014254 20 1 -0.000010404 -0.000022936 -0.000043540 21 1 -0.000010669 -0.000005928 0.000057586 22 1 -0.000018815 -0.000027599 0.000009712 23 6 -0.000183968 0.000081685 -0.000040253 24 6 0.000070139 -0.000119451 -0.000056254 25 6 0.000083737 0.000030851 -0.000100148 26 6 -0.000099850 -0.000012182 0.000109475 27 1 -0.000064627 -0.000026194 -0.000048479 28 6 0.000011041 0.000005379 0.000015001 29 1 0.000048498 -0.000013725 0.000064665 30 6 -0.000081375 0.000077451 0.000016707 31 1 -0.000004054 0.000024668 0.000039024 32 1 -0.000009472 0.000010905 -0.000052883 33 1 0.000000699 0.000032041 -0.000013617 34 6 -0.000426038 -0.000223376 -0.000201677 35 6 0.000215291 0.000036608 -0.000029929 36 6 -0.000502040 0.000036552 -0.000083082 37 6 0.000256948 -0.000467534 -0.000000344 38 6 0.000210473 -0.000272451 -0.000189119 39 6 0.000160722 0.000003797 0.000150487 40 1 0.000062322 0.000089869 0.000005858 41 6 0.000622300 -0.000438925 -0.000066567 42 6 0.000062080 -0.000221585 -0.000031800 43 1 -0.000025429 -0.000052210 -0.000013483 44 6 -0.000433207 0.000366839 0.000071933 45 6 -0.000624824 0.000910049 0.000183569 46 6 -0.000075559 -0.000848929 -0.000190484 47 7 0.000757686 -0.001016863 -0.000177237 48 7 0.000271011 0.000809198 0.000161232 49 7 0.000295430 -0.000386980 0.000085657 50 7 -0.000272934 0.000502996 0.000137345 51 6 -0.000142889 0.000354640 0.000109571 52 1 0.000016710 0.000023566 -0.000024113 53 7 0.000170982 -0.000283227 0.000027350 54 1 0.000264794 0.000326956 0.000339523 55 7 -0.000196900 0.000411615 0.000117494 56 1 0.000088116 -0.000020591 -0.000149192 57 7 -0.000502340 0.000335970 0.000040297 58 1 0.000265859 -0.000062718 -0.000059859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016863 RMS 0.000243947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001278614 RMS 0.000196021 Search for a local minimum. Step number 39 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 DE= -9.33D-05 DEPred=-2.29D-04 R= 4.07D-01 Trust test= 4.07D-01 RLast= 4.84D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00203 0.00322 0.00414 0.00601 0.01332 Eigenvalues --- 0.01440 0.01492 0.01544 0.01780 0.01815 Eigenvalues --- 0.01855 0.01871 0.01888 0.01898 0.01899 Eigenvalues --- 0.01915 0.01938 0.02009 0.02032 0.02040 Eigenvalues --- 0.02055 0.02079 0.02092 0.02095 0.02103 Eigenvalues --- 0.02116 0.02118 0.02135 0.02138 0.02145 Eigenvalues --- 0.02146 0.02152 0.02160 0.02164 0.02171 Eigenvalues --- 0.02171 0.02172 0.02175 0.02181 0.02181 Eigenvalues --- 0.02189 0.02189 0.02191 0.02192 0.02201 Eigenvalues --- 0.02213 0.02244 0.02413 0.02424 0.02499 Eigenvalues --- 0.03306 0.04496 0.04749 0.04912 0.04928 Eigenvalues --- 0.06582 0.08315 0.10962 0.13397 0.15177 Eigenvalues --- 0.15770 0.15832 0.15955 0.15983 0.15987 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16010 0.16015 0.16033 Eigenvalues --- 0.16047 0.16113 0.19509 0.20947 0.21558 Eigenvalues --- 0.21756 0.21959 0.21995 0.22076 0.22127 Eigenvalues --- 0.22936 0.23029 0.23109 0.23409 0.23555 Eigenvalues --- 0.23982 0.24127 0.24377 0.24474 0.24910 Eigenvalues --- 0.24935 0.24995 0.25010 0.25031 0.25269 Eigenvalues --- 0.25777 0.25928 0.27087 0.29331 0.30177 Eigenvalues --- 0.35264 0.35420 0.35479 0.35483 0.35484 Eigenvalues --- 0.35525 0.35556 0.35596 0.35600 0.35602 Eigenvalues --- 0.35617 0.35627 0.35681 0.35707 0.35720 Eigenvalues --- 0.36138 0.36486 0.37117 0.38108 0.39185 Eigenvalues --- 0.39644 0.40119 0.40935 0.41372 0.41482 Eigenvalues --- 0.41733 0.41814 0.41893 0.42020 0.42186 Eigenvalues --- 0.42230 0.42268 0.42831 0.43322 0.43902 Eigenvalues --- 0.44266 0.44872 0.45015 0.45187 0.45826 Eigenvalues --- 0.45882 0.45980 0.46053 0.46223 0.46252 Eigenvalues --- 0.46560 0.46683 0.46756 0.46778 0.46934 Eigenvalues --- 0.47105 0.47611 0.48224 0.48767 0.49663 Eigenvalues --- 0.51814 0.52428 0.53632 0.53935 0.55184 Eigenvalues --- 0.57586 1.29960 1.37212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-3.80389454D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04065 0.03331 0.92604 Iteration 1 RMS(Cart)= 0.14425168 RMS(Int)= 0.00538310 Iteration 2 RMS(Cart)= 0.01520789 RMS(Int)= 0.00003912 Iteration 3 RMS(Cart)= 0.00012450 RMS(Int)= 0.00000236 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65411 -0.00057 -0.00061 -0.00029 -0.00089 2.65321 R2 2.65554 -0.00020 0.00058 0.00016 0.00074 2.65629 R3 2.75147 -0.00051 -0.00055 -0.00033 -0.00088 2.75059 R4 2.61983 0.00033 0.00062 0.00005 0.00067 2.62050 R5 2.05056 0.00004 -0.00028 0.00012 -0.00016 2.05041 R6 2.61673 -0.00008 -0.00089 -0.00007 -0.00096 2.61577 R7 2.04590 0.00006 -0.00013 -0.00001 -0.00013 2.04577 R8 2.65538 -0.00020 -0.00127 0.00015 -0.00112 2.65426 R9 2.04570 -0.00002 -0.00005 0.00000 -0.00005 2.04565 R10 2.65783 0.00006 -0.00005 0.00007 0.00002 2.65785 R11 2.04609 -0.00002 0.00004 0.00001 0.00005 2.04614 R12 2.66377 0.00013 0.00132 -0.00020 0.00112 2.66489 R13 2.69451 -0.00008 -0.00116 -0.00002 -0.00118 2.69333 R14 2.69376 -0.00021 -0.00042 0.00003 -0.00039 2.69337 R15 2.64663 -0.00007 0.00010 -0.00004 0.00006 2.64669 R16 2.64749 -0.00010 0.00010 0.00000 0.00009 2.64759 R17 2.63081 -0.00009 -0.00020 0.00003 -0.00017 2.63065 R18 2.04729 -0.00001 -0.00008 0.00002 -0.00006 2.04722 R19 2.63045 -0.00009 -0.00033 0.00000 -0.00033 2.63012 R20 2.04760 -0.00003 -0.00010 0.00001 -0.00009 2.04751 R21 2.63506 -0.00006 -0.00019 0.00004 -0.00014 2.63492 R22 2.04909 -0.00004 -0.00007 -0.00001 -0.00007 2.04902 R23 2.63547 -0.00007 -0.00012 0.00006 -0.00006 2.63541 R24 2.04923 -0.00004 -0.00009 -0.00001 -0.00010 2.04913 R25 2.04797 -0.00003 -0.00009 -0.00001 -0.00010 2.04787 R26 2.64703 -0.00003 -0.00003 -0.00013 -0.00015 2.64688 R27 2.64774 -0.00005 -0.00028 0.00003 -0.00025 2.64748 R28 2.63051 -0.00010 -0.00020 0.00002 -0.00018 2.63034 R29 2.04713 0.00000 0.00002 0.00004 0.00006 2.04719 R30 2.63034 -0.00011 -0.00026 0.00002 -0.00024 2.63010 R31 2.04715 0.00000 0.00003 0.00003 0.00005 2.04720 R32 2.63495 -0.00010 -0.00001 0.00001 0.00000 2.63495 R33 2.04908 -0.00003 -0.00007 0.00000 -0.00007 2.04901 R34 2.63543 -0.00014 -0.00025 0.00007 -0.00018 2.63525 R35 2.04916 -0.00004 -0.00010 0.00000 -0.00011 2.04906 R36 2.04789 -0.00003 -0.00006 -0.00001 -0.00007 2.04782 R37 2.52850 -0.00022 0.00074 0.00015 0.00089 2.52939 R38 2.63591 -0.00024 -0.00071 -0.00019 -0.00091 2.63500 R39 2.61060 0.00027 0.00055 0.00004 0.00059 2.61119 R40 2.55415 0.00007 -0.00120 -0.00016 -0.00136 2.55280 R41 2.59579 -0.00032 -0.00015 -0.00002 -0.00017 2.59562 R42 2.55196 -0.00015 -0.00064 -0.00001 -0.00064 2.55132 R43 2.59966 -0.00018 -0.00072 0.00010 -0.00063 2.59903 R44 2.71066 -0.00026 -0.00055 -0.00003 -0.00058 2.71008 R45 2.65392 -0.00026 -0.00053 -0.00003 -0.00056 2.65336 R46 2.56786 0.00014 0.00074 0.00005 0.00079 2.56865 R47 2.65841 0.00011 0.00024 0.00009 0.00033 2.65873 R48 2.03594 -0.00010 -0.00011 -0.00008 -0.00019 2.03575 R49 2.63853 -0.00018 -0.00045 0.00002 -0.00044 2.63809 R50 2.67510 0.00002 0.00000 0.00009 0.00009 2.67520 R51 2.62661 -0.00017 -0.00092 0.00005 -0.00087 2.62574 R52 2.53284 -0.00001 0.00092 0.00002 0.00094 2.53378 R53 2.62807 -0.00040 -0.00151 -0.00010 -0.00161 2.62646 R54 2.05304 -0.00006 -0.00006 -0.00003 -0.00009 2.05296 R55 2.59842 0.00008 -0.00005 0.00021 0.00016 2.59857 R56 2.69400 -0.00016 -0.00047 -0.00003 -0.00050 2.69350 R57 2.68830 -0.00005 0.00000 -0.00002 -0.00002 2.68828 R58 2.18760 -0.00128 -0.00087 -0.00007 -0.00094 2.18666 R59 2.18721 -0.00086 -0.00058 -0.00007 -0.00065 2.18655 R60 2.03896 -0.00001 0.00001 0.00000 0.00000 2.03896 R61 1.90188 0.00042 -0.00014 0.00030 0.00016 1.90205 R62 1.90386 0.00002 0.00003 0.00008 0.00011 1.90397 R63 1.90869 0.00003 0.00013 0.00006 0.00019 1.90887 A1 2.05451 0.00050 0.00016 -0.00007 0.00008 2.05459 A2 2.13952 -0.00097 0.00213 0.00018 0.00231 2.14184 A3 2.08914 0.00047 -0.00228 -0.00011 -0.00239 2.08675 A4 2.11780 -0.00024 0.00007 0.00003 0.00010 2.11791 A5 2.10669 -0.00042 0.00169 0.00053 0.00222 2.10891 A6 2.05752 0.00066 -0.00107 -0.00057 -0.00163 2.05589 A7 2.11540 -0.00023 -0.00030 0.00015 -0.00016 2.11524 A8 2.07403 -0.00006 -0.00185 -0.00025 -0.00210 2.07193 A9 2.09357 0.00029 0.00220 0.00011 0.00231 2.09588 A10 2.10730 -0.00010 -0.00055 0.00007 -0.00048 2.10682 A11 2.08751 0.00014 0.00087 -0.00010 0.00077 2.08828 A12 2.08830 -0.00004 -0.00027 0.00002 -0.00024 2.08806 A13 2.11016 -0.00008 -0.00005 -0.00008 -0.00013 2.11003 A14 2.08631 0.00012 0.00107 0.00000 0.00107 2.08738 A15 2.08668 -0.00004 -0.00100 0.00007 -0.00093 2.08576 A16 2.06109 0.00015 0.00073 -0.00009 0.00064 2.06173 A17 2.10793 0.00009 0.00136 -0.00001 0.00135 2.10928 A18 2.11416 -0.00024 -0.00209 0.00010 -0.00199 2.11217 A19 2.09923 0.00003 0.00079 0.00005 0.00085 2.10008 A20 2.10686 -0.00027 -0.00351 0.00014 -0.00337 2.10350 A21 2.07709 0.00024 0.00269 -0.00019 0.00250 2.07959 A22 2.09990 0.00001 0.00082 -0.00010 0.00072 2.10063 A23 2.10368 -0.00002 -0.00049 -0.00004 -0.00053 2.10315 A24 2.07957 0.00001 -0.00034 0.00014 -0.00020 2.07938 A25 2.09876 0.00000 0.00001 -0.00007 -0.00006 2.09870 A26 2.08534 -0.00004 0.00000 -0.00010 -0.00010 2.08524 A27 2.09908 0.00004 -0.00001 0.00017 0.00016 2.09924 A28 2.09877 0.00000 0.00019 -0.00006 0.00013 2.09891 A29 2.08638 -0.00004 -0.00022 -0.00008 -0.00030 2.08608 A30 2.09803 0.00004 0.00003 0.00014 0.00017 2.09820 A31 2.10320 0.00000 0.00025 -0.00004 0.00022 2.10341 A32 2.08406 0.00000 -0.00017 0.00002 -0.00015 2.08391 A33 2.09587 0.00000 -0.00009 0.00002 -0.00007 2.09580 A34 2.10304 0.00000 0.00012 -0.00005 0.00007 2.10312 A35 2.08429 0.00000 -0.00010 -0.00001 -0.00011 2.08418 A36 2.09573 -0.00001 -0.00002 0.00006 0.00003 2.09577 A37 2.08293 0.00000 -0.00026 0.00007 -0.00019 2.08275 A38 2.10020 0.00000 0.00008 -0.00005 0.00004 2.10024 A39 2.10005 0.00000 0.00018 -0.00002 0.00015 2.10020 A40 2.09814 0.00015 0.00106 0.00002 0.00108 2.09922 A41 2.10577 -0.00013 -0.00113 -0.00013 -0.00126 2.10451 A42 2.07922 -0.00002 0.00008 0.00011 0.00019 2.07941 A43 2.09916 -0.00006 -0.00034 -0.00009 -0.00043 2.09873 A44 2.08618 0.00001 -0.00049 -0.00001 -0.00050 2.08567 A45 2.09784 0.00005 0.00083 0.00010 0.00094 2.09877 A46 2.09832 0.00006 0.00029 0.00001 0.00030 2.09862 A47 2.08652 0.00002 -0.00013 -0.00004 -0.00017 2.08635 A48 2.09834 -0.00008 -0.00016 0.00003 -0.00013 2.09821 A49 2.10330 0.00005 0.00015 0.00003 0.00019 2.10349 A50 2.08384 -0.00003 -0.00006 -0.00005 -0.00011 2.08374 A51 2.09597 -0.00002 -0.00010 0.00001 -0.00009 2.09588 A52 2.10394 -0.00004 -0.00034 -0.00011 -0.00045 2.10349 A53 2.08338 0.00002 0.00031 0.00003 0.00034 2.08372 A54 2.09577 0.00002 0.00003 0.00007 0.00010 2.09587 A55 2.08232 0.00002 0.00014 0.00005 0.00018 2.08250 A56 2.10092 -0.00003 -0.00036 -0.00005 -0.00041 2.10051 A57 2.09994 0.00001 0.00022 0.00001 0.00023 2.10018 A58 2.17562 0.00047 -0.00222 -0.00012 -0.00233 2.17329 A59 2.14610 -0.00103 0.00275 0.00012 0.00288 2.14897 A60 1.96146 0.00057 -0.00052 -0.00001 -0.00053 1.96092 A61 1.98037 0.00035 0.00107 -0.00018 0.00090 1.98126 A62 1.83277 -0.00021 -0.00075 -0.00002 -0.00077 1.83200 A63 2.47005 -0.00014 -0.00033 0.00020 -0.00013 2.46992 A64 1.97808 0.00028 0.00114 -0.00012 0.00102 1.97910 A65 1.82763 -0.00026 -0.00127 0.00015 -0.00113 1.82650 A66 2.47745 -0.00002 0.00015 -0.00003 0.00012 2.47757 A67 2.30740 0.00033 0.00240 0.00032 0.00273 2.31012 A68 2.10072 -0.00034 -0.00239 -0.00022 -0.00261 2.09811 A69 1.87507 0.00002 -0.00002 -0.00010 -0.00012 1.87495 A70 2.18958 -0.00004 -0.00050 0.00011 -0.00039 2.18919 A71 1.88623 0.00000 0.00011 -0.00007 0.00004 1.88627 A72 2.20737 0.00004 0.00039 -0.00004 0.00035 2.20772 A73 2.33219 0.00022 0.00019 0.00007 0.00026 2.33244 A74 1.85346 -0.00004 0.00001 -0.00003 -0.00002 1.85344 A75 2.09754 -0.00018 -0.00019 -0.00004 -0.00024 2.09730 A76 2.15533 -0.00049 -0.00277 -0.00019 -0.00296 2.15237 A77 2.16055 0.00006 0.00164 0.00035 0.00199 2.16254 A78 1.96730 0.00043 0.00114 -0.00016 0.00098 1.96828 A79 2.01940 -0.00019 -0.00069 -0.00009 -0.00078 2.01862 A80 2.25517 0.00040 0.00117 0.00033 0.00150 2.25667 A81 2.00862 -0.00021 -0.00048 -0.00024 -0.00072 2.00790 A82 2.09025 -0.00006 -0.00005 -0.00015 -0.00019 2.09005 A83 2.15223 -0.00009 -0.00090 0.00016 -0.00074 2.15149 A84 2.04071 0.00015 0.00095 -0.00001 0.00094 2.04164 A85 1.80517 -0.00058 -0.00043 0.00013 -0.00030 1.80487 A86 1.80111 -0.00049 -0.00155 0.00016 -0.00139 1.79972 A87 1.87986 0.00005 -0.00001 0.00013 0.00012 1.87998 A88 2.20236 -0.00005 -0.00022 -0.00005 -0.00026 2.20210 A89 2.20097 0.00000 0.00023 -0.00009 0.00014 2.20111 A90 1.85010 -0.00008 0.00119 -0.00009 0.00111 1.85121 A91 2.19958 -0.00010 0.00481 0.00036 0.00518 2.20477 A92 2.22511 0.00019 0.00045 -0.00017 0.00030 2.22540 A93 1.84551 -0.00001 0.00003 0.00013 0.00017 1.84568 A94 2.23088 -0.00009 -0.00052 -0.00002 -0.00053 2.23035 A95 2.20676 0.00009 0.00047 -0.00010 0.00038 2.20715 A96 1.93016 -0.00003 -0.00009 0.00007 -0.00002 1.93014 A97 2.14242 -0.00024 -0.00265 -0.00028 -0.00293 2.13948 A98 2.21060 0.00028 0.00275 0.00021 0.00296 2.21356 A99 3.13323 -0.00008 -0.00102 -0.00007 -0.00109 3.13214 A100 3.12167 0.00028 0.00233 0.00000 0.00233 3.12400 A101 3.14260 -0.00003 0.00026 -0.00001 0.00025 3.14285 A102 3.14069 -0.00002 0.00048 -0.00007 0.00041 3.14109 D1 0.00996 -0.00007 -0.00877 0.00015 -0.00861 0.00134 D2 -3.07857 -0.00022 -0.02793 0.00018 -0.02776 -3.10633 D3 -3.13673 -0.00004 -0.00657 0.00012 -0.00644 3.14001 D4 0.05793 -0.00019 -0.02573 0.00015 -0.02559 0.03234 D5 -0.01549 0.00007 0.00694 0.00021 0.00715 -0.00834 D6 -3.13674 -0.00001 0.00384 -0.00008 0.00376 -3.13297 D7 3.13105 0.00005 0.00480 0.00024 0.00504 3.13608 D8 0.00980 -0.00003 0.00170 -0.00005 0.00165 0.01145 D9 -2.82972 -0.00038 -0.16736 -0.00092 -0.16828 -2.99800 D10 0.31642 -0.00051 -0.17237 -0.00057 -0.17294 0.14348 D11 0.30668 -0.00035 -0.16512 -0.00095 -0.16607 0.14061 D12 -2.83036 -0.00048 -0.17013 -0.00060 -0.17073 -3.00109 D13 0.00247 0.00002 0.00396 -0.00031 0.00365 0.00612 D14 -3.12538 0.00006 -0.00133 0.00003 -0.00129 -3.12667 D15 3.09245 0.00014 0.02265 -0.00031 0.02234 3.11479 D16 -0.03541 0.00017 0.01737 0.00004 0.01740 -0.01801 D17 0.00866 -0.00004 -0.00031 -0.00041 -0.00072 0.00794 D18 -3.12431 -0.00004 -0.00297 -0.00007 -0.00304 -3.12734 D19 3.12969 0.00004 0.00278 -0.00013 0.00266 3.13235 D20 -0.00328 0.00004 0.00012 0.00022 0.00034 -0.00294 D21 -0.00952 0.00002 0.00284 0.00011 0.00295 -0.00657 D22 3.13382 0.00006 0.00254 0.00031 0.00285 3.13667 D23 3.11832 -0.00002 0.00814 -0.00024 0.00790 3.12623 D24 -0.02152 0.00002 0.00784 -0.00003 0.00780 -0.01372 D25 0.00403 -0.00001 -0.00465 0.00025 -0.00440 -0.00037 D26 -3.13932 -0.00005 -0.00434 0.00005 -0.00430 3.13957 D27 3.13700 -0.00001 -0.00198 -0.00010 -0.00207 3.13492 D28 -0.00635 -0.00005 -0.00167 -0.00030 -0.00197 -0.00832 D29 -0.60378 -0.00009 -0.00649 0.00140 -0.00509 -0.60887 D30 2.53883 -0.00014 -0.01536 0.00196 -0.01340 2.52543 D31 2.53961 -0.00005 -0.00680 0.00161 -0.00519 2.53442 D32 -0.60096 -0.00010 -0.01567 0.00217 -0.01351 -0.61447 D33 2.34001 -0.00011 0.00442 -0.00010 0.00432 2.34433 D34 -0.80980 -0.00013 0.00414 0.00014 0.00428 -0.80552 D35 -0.80259 -0.00007 0.01317 -0.00065 0.01252 -0.79007 D36 2.33079 -0.00009 0.01289 -0.00041 0.01248 2.34327 D37 2.38107 -0.00008 -0.00611 -0.00134 -0.00746 2.37361 D38 -0.77169 -0.00009 -0.00438 -0.00169 -0.00607 -0.77776 D39 -0.75952 -0.00013 -0.01488 -0.00080 -0.01567 -0.77519 D40 2.37091 -0.00013 -0.01315 -0.00114 -0.01429 2.35663 D41 3.13128 -0.00004 -0.00045 -0.00009 -0.00053 3.13075 D42 -0.00637 -0.00005 -0.00110 0.00005 -0.00105 -0.00742 D43 -0.00220 -0.00002 -0.00017 -0.00032 -0.00049 -0.00270 D44 -3.13986 -0.00003 -0.00083 -0.00018 -0.00101 -3.14087 D45 3.14029 0.00002 -0.00071 -0.00028 -0.00099 3.13930 D46 -0.00228 0.00000 -0.00134 -0.00008 -0.00141 -0.00369 D47 -0.00942 0.00000 -0.00098 -0.00004 -0.00102 -0.01045 D48 3.13119 -0.00002 -0.00160 0.00016 -0.00145 3.12975 D49 0.01047 0.00003 0.00107 0.00043 0.00150 0.01197 D50 3.14018 0.00002 0.00072 0.00026 0.00098 3.14116 D51 -3.13509 0.00003 0.00173 0.00028 0.00202 -3.13307 D52 -0.00538 0.00003 0.00138 0.00012 0.00150 -0.00388 D53 0.01293 0.00002 0.00125 0.00031 0.00156 0.01449 D54 3.13757 0.00002 0.00127 0.00030 0.00158 3.13915 D55 -3.12767 0.00004 0.00188 0.00010 0.00198 -3.12569 D56 -0.00303 0.00004 0.00190 0.00010 0.00200 -0.00103 D57 -0.00703 -0.00001 -0.00081 -0.00016 -0.00097 -0.00800 D58 3.13733 -0.00001 -0.00086 -0.00027 -0.00114 3.13619 D59 -3.13666 0.00000 -0.00046 0.00000 -0.00045 -3.13711 D60 0.00771 -0.00001 -0.00051 -0.00011 -0.00062 0.00709 D61 -0.00467 -0.00001 -0.00035 -0.00020 -0.00056 -0.00522 D62 3.13416 -0.00001 -0.00030 -0.00009 -0.00039 3.13377 D63 -3.12919 -0.00001 -0.00037 -0.00020 -0.00058 -3.12977 D64 0.00963 -0.00001 -0.00032 -0.00009 -0.00041 0.00922 D65 3.12832 -0.00004 0.00096 -0.00075 0.00021 3.12853 D66 -0.00915 -0.00004 -0.00015 -0.00047 -0.00062 -0.00977 D67 -0.00229 -0.00003 -0.00074 -0.00041 -0.00115 -0.00343 D68 -3.13976 -0.00004 -0.00185 -0.00013 -0.00197 3.14146 D69 -3.14020 0.00002 -0.00213 0.00049 -0.00164 3.14135 D70 0.00300 -0.00001 -0.00261 0.00027 -0.00234 0.00066 D71 -0.00964 0.00001 -0.00041 0.00014 -0.00026 -0.00991 D72 3.13356 -0.00002 -0.00089 -0.00007 -0.00097 3.13259 D73 0.01087 0.00003 0.00124 0.00037 0.00161 0.01247 D74 3.13975 0.00003 0.00062 0.00037 0.00098 3.14073 D75 -3.13487 0.00003 0.00235 0.00008 0.00244 -3.13244 D76 -0.00600 0.00003 0.00174 0.00008 0.00182 -0.00418 D77 0.01316 0.00001 0.00106 0.00017 0.00123 0.01439 D78 3.13998 0.00001 0.00102 0.00006 0.00107 3.14105 D79 -3.13005 0.00004 0.00155 0.00039 0.00194 -3.12811 D80 -0.00323 0.00004 0.00151 0.00027 0.00178 -0.00145 D81 -0.00742 0.00000 -0.00059 -0.00005 -0.00064 -0.00806 D82 3.13561 -0.00001 -0.00078 -0.00013 -0.00091 3.13471 D83 -3.13621 0.00000 0.00004 -0.00005 -0.00001 -3.13622 D84 0.00682 0.00000 -0.00015 -0.00013 -0.00028 0.00654 D85 -0.00459 -0.00002 -0.00056 -0.00022 -0.00078 -0.00536 D86 3.13556 -0.00001 -0.00037 -0.00014 -0.00051 3.13505 D87 -3.13130 -0.00001 -0.00052 -0.00010 -0.00062 -3.13192 D88 0.00885 -0.00001 -0.00033 -0.00002 -0.00036 0.00850 D89 -3.13413 0.00002 -0.00535 -0.00012 -0.00547 -3.13961 D90 0.00333 0.00014 -0.00081 -0.00044 -0.00125 0.00208 D91 3.12870 0.00002 0.00891 0.00000 0.00891 3.13761 D92 0.11789 -0.00010 -0.06035 -0.00071 -0.06106 0.05683 D93 -0.00884 -0.00010 0.00445 0.00031 0.00476 -0.00408 D94 -3.01965 -0.00022 -0.06480 -0.00039 -0.06521 -3.08486 D95 3.13876 0.00011 0.00370 -0.00056 0.00314 -3.14129 D96 -0.00895 0.00008 0.00600 -0.00023 0.00577 -0.00318 D97 -0.00389 0.00011 0.00324 -0.00050 0.00274 -0.00115 D98 3.13159 0.00008 0.00554 -0.00016 0.00537 3.13696 D99 0.00360 -0.00013 -0.00328 0.00041 -0.00286 0.00073 D100 -3.13635 -0.00013 -0.00256 0.00031 -0.00225 -3.13860 D101 0.00342 -0.00009 -0.00263 0.00034 -0.00229 0.00113 D102 -3.12950 -0.00007 -0.00404 -0.00187 -0.00591 -3.13541 D103 -3.13973 -0.00009 -0.00331 0.00044 -0.00287 3.14058 D104 0.01053 -0.00008 -0.00472 -0.00177 -0.00649 0.00404 D105 0.00257 -0.00007 -0.00236 0.00042 -0.00194 0.00064 D106 -3.12943 -0.00002 -0.00596 -0.00010 -0.00606 -3.13549 D107 0.01015 0.00001 -0.00596 -0.00004 -0.00601 0.00414 D108 3.01842 0.00010 0.06483 0.00073 0.06554 3.08397 D109 -3.14055 -0.00004 -0.00254 0.00045 -0.00209 3.14054 D110 -0.13228 0.00005 0.06825 0.00122 0.06946 -0.06281 D111 -3.12554 -0.00006 -0.01600 -0.00029 -0.01629 3.14135 D112 0.01973 -0.00006 -0.01951 0.00062 -0.01890 0.00084 D113 0.01582 -0.00006 -0.01576 0.00014 -0.01562 0.00020 D114 -3.12209 -0.00006 -0.01927 0.00105 -0.01822 -3.14031 D115 3.14142 0.00001 0.00048 -0.00001 0.00047 -3.14130 D116 0.00206 -0.00002 -0.00203 0.00025 -0.00177 0.00029 D117 0.00004 0.00001 0.00025 -0.00040 -0.00015 -0.00011 D118 -3.13932 -0.00002 -0.00225 -0.00014 -0.00238 3.14148 D119 3.14086 0.00003 0.00049 -0.00029 0.00020 3.14106 D120 -0.00325 0.00001 0.00230 -0.00044 0.00186 -0.00139 D121 -0.00091 0.00003 0.00068 0.00005 0.00072 -0.00019 D122 3.13816 0.00001 0.00249 -0.00011 0.00238 3.14055 D123 -0.00193 0.00000 0.00209 0.00036 0.00245 0.00052 D124 3.14048 0.00003 0.00134 0.00005 0.00139 -3.14132 D125 3.13942 0.00004 0.00220 -0.00025 0.00195 3.14137 D126 -0.00135 0.00007 0.00145 -0.00056 0.00088 -0.00047 D127 0.00083 -0.00005 -0.00107 0.00060 -0.00047 0.00036 D128 3.14019 -0.00002 0.00143 0.00034 0.00177 -3.14123 D129 -3.14101 -0.00001 -0.00095 -0.00002 -0.00098 3.14120 D130 -0.00165 0.00002 0.00154 -0.00029 0.00126 -0.00039 D131 -3.14115 0.00001 0.00030 -0.00061 -0.00030 -3.14145 D132 -0.00032 0.00002 0.00083 -0.00051 0.00032 0.00000 D133 -0.00047 -0.00002 0.00114 -0.00026 0.00088 0.00041 D134 3.14036 -0.00001 0.00167 -0.00016 0.00150 -3.14132 D135 0.00141 -0.00006 -0.00132 0.00032 -0.00100 0.00041 D136 -3.13754 -0.00004 -0.00322 0.00048 -0.00274 -3.14028 D137 -3.13949 -0.00004 -0.00195 0.00006 -0.00189 -3.14139 D138 0.00474 -0.00002 -0.00385 0.00022 -0.00363 0.00110 D139 -3.13850 0.00001 -0.00261 0.00064 -0.00198 -3.14048 D140 -0.00023 0.00001 0.00055 -0.00018 0.00037 0.00014 D141 3.13616 0.00005 0.00455 -0.00093 0.00362 3.13978 D142 -0.01395 0.00003 0.00593 0.00124 0.00717 -0.00677 D143 -0.00210 0.00005 0.00137 -0.00011 0.00126 -0.00084 D144 3.13097 0.00003 0.00275 0.00207 0.00482 3.13580 D145 -3.14051 -0.00001 -0.00084 0.00000 -0.00084 -3.14135 D146 0.00094 -0.00002 -0.00066 0.00008 -0.00058 0.00037 D147 0.00032 -0.00001 -0.00032 0.00010 -0.00022 0.00010 D148 -3.14141 -0.00001 -0.00014 0.00019 0.00005 -3.14137 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 1.020076 0.001800 NO RMS Displacement 0.155027 0.001200 NO Predicted change in Energy=-2.031600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470636 -0.188551 -0.051669 2 6 0 2.104134 0.926579 0.519680 3 6 0 2.285963 -1.198829 -0.590578 4 6 0 3.486373 1.032982 0.552155 5 1 0 1.524648 1.720469 0.979269 6 6 0 3.666046 -1.094385 -0.568432 7 1 0 1.814243 -2.062130 -1.042417 8 6 0 4.296511 0.024872 0.004238 9 1 0 3.946192 1.898426 1.011937 10 1 0 4.269001 -1.881867 -1.002840 11 7 0 5.702330 0.132797 0.030365 12 6 0 6.329107 1.405201 -0.109191 13 6 0 7.374284 1.776983 0.745782 14 6 0 5.915398 2.295949 -1.108356 15 6 0 7.993464 3.015126 0.599153 16 1 0 7.699010 1.092138 1.519848 17 6 0 6.529181 3.538316 -1.238347 18 1 0 5.114852 2.010250 -1.780269 19 6 0 7.572818 3.904534 -0.388873 20 1 0 8.800986 3.289058 1.268902 21 1 0 6.199661 4.216153 -2.017945 22 1 0 8.053624 4.869664 -0.497172 23 6 0 6.514101 -1.025580 0.205240 24 6 0 7.654911 -1.214333 -0.585204 25 6 0 6.190088 -1.983159 1.175201 26 6 0 8.455895 -2.338065 -0.403332 27 1 0 7.910833 -0.477587 -1.337071 28 6 0 6.987577 -3.111880 1.339769 29 1 0 5.313869 -1.839431 1.795841 30 6 0 8.125817 -3.295325 0.555277 31 1 0 9.335364 -2.470656 -1.023520 32 1 0 6.724222 -3.843952 2.095053 33 1 0 8.747898 -4.172328 0.690165 34 6 0 0.022968 -0.331863 -0.100125 35 6 0 -1.920807 -1.107855 -0.373625 36 6 0 -2.122056 0.182223 0.078614 37 6 0 -5.486553 -0.725760 -0.239556 38 6 0 -7.651243 -1.342219 -0.457054 39 6 0 -7.617247 -0.014227 0.006376 40 1 0 -8.543845 -1.911223 -0.657073 41 6 0 -4.058311 -0.603732 -0.195836 42 6 0 -8.617850 0.931638 0.335326 43 1 0 -8.257617 1.899253 0.673219 44 6 0 -9.986206 0.803635 0.289151 45 6 0 -10.812483 1.900579 0.670690 46 6 0 -10.645118 -0.386667 -0.126464 47 7 0 -11.474273 2.797120 0.982456 48 7 0 -11.162925 -1.363578 -0.467550 49 7 0 -0.616834 -1.440973 -0.490118 50 7 0 -3.426030 0.512368 0.194461 51 6 0 -6.334973 -1.781686 -0.609268 52 1 0 -6.025739 -2.757659 -0.949904 53 7 0 -0.856288 0.688387 0.260839 54 1 0 -0.603929 1.621702 0.540695 55 7 0 -3.181945 -1.621953 -0.552100 56 1 0 -3.433346 -2.544462 -0.869759 57 7 0 -6.273927 0.320542 0.125018 58 1 0 -5.895234 1.204211 0.434999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974925 0.0235969 0.0222144 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0023732152 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.67D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002011 0.000224 0.000822 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126366 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023141 -0.000008377 0.000000150 2 6 0.000007978 0.000008107 0.000015742 3 6 0.000062957 -0.000021027 -0.000030063 4 6 0.000019129 -0.000000091 -0.000019633 5 1 0.000001355 -0.000013311 -0.000002145 6 6 -0.000014683 -0.000000406 0.000017202 7 1 -0.000022387 0.000006968 0.000014650 8 6 -0.000020140 0.000035894 0.000017723 9 1 0.000009200 -0.000016226 0.000014006 10 1 0.000000640 0.000005549 -0.000007043 11 7 -0.000001938 -0.000038484 -0.000017732 12 6 0.000001309 0.000045116 0.000024462 13 6 0.000002187 -0.000016885 -0.000023643 14 6 0.000007010 0.000001205 0.000012846 15 6 -0.000005336 0.000014390 0.000015023 16 1 -0.000010176 -0.000001971 0.000004776 17 6 0.000008162 -0.000003863 -0.000014541 18 1 0.000006470 -0.000011432 -0.000002188 19 6 -0.000002419 -0.000001382 0.000008254 20 1 0.000003193 -0.000002914 -0.000006254 21 1 -0.000001107 0.000004881 0.000010460 22 1 0.000000622 -0.000001552 0.000001495 23 6 -0.000028002 0.000008474 -0.000009299 24 6 0.000015140 0.000010230 0.000018053 25 6 0.000013907 -0.000018255 0.000007416 26 6 0.000000475 -0.000009556 -0.000016464 27 1 -0.000014209 -0.000000054 -0.000004993 28 6 0.000004786 0.000012122 0.000005053 29 1 0.000001046 0.000011659 -0.000004954 30 6 -0.000001802 -0.000006616 -0.000009314 31 1 0.000002037 0.000003006 0.000005642 32 1 -0.000004114 -0.000003695 -0.000011098 33 1 0.000000858 0.000004331 -0.000000231 34 6 0.000048493 0.000015036 -0.000007348 35 6 0.000035097 0.000029919 -0.000015628 36 6 0.000000892 -0.000025802 0.000010988 37 6 0.000016606 -0.000022812 -0.000033584 38 6 0.000041266 0.000047702 -0.000052900 39 6 -0.000077214 -0.000020952 0.000045078 40 1 -0.000012227 -0.000000587 -0.000000785 41 6 -0.000027153 -0.000001262 -0.000009205 42 6 0.000011157 -0.000044952 -0.000005747 43 1 0.000003531 0.000005813 -0.000002661 44 6 -0.000044275 0.000028328 0.000013647 45 6 -0.000048372 0.000112843 0.000032010 46 6 0.000030241 -0.000078396 -0.000026368 47 7 0.000073071 -0.000110999 -0.000032804 48 7 0.000013822 0.000061686 0.000018657 49 7 -0.000084182 -0.000015248 0.000051290 50 7 0.000024587 -0.000004250 0.000013633 51 6 0.000013089 -0.000004846 0.000051012 52 1 -0.000003539 -0.000004661 0.000004637 53 7 0.000025337 0.000068810 -0.000008538 54 1 -0.000036884 -0.000046194 -0.000024942 55 7 -0.000026861 -0.000016277 -0.000004521 56 1 0.000008181 0.000011360 -0.000023063 57 7 0.000002405 0.000027765 -0.000007949 58 1 -0.000006073 -0.000007859 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112843 RMS 0.000026622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136404 RMS 0.000014776 Search for a local minimum. Step number 40 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 40 DE= -1.19D-04 DEPred=-2.03D-04 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4090D-02 1.1146D+00 Trust test= 5.88D-01 RLast= 3.72D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00071 0.00239 0.00395 0.00563 0.01417 Eigenvalues --- 0.01464 0.01539 0.01697 0.01812 0.01815 Eigenvalues --- 0.01860 0.01870 0.01884 0.01899 0.01901 Eigenvalues --- 0.01915 0.01946 0.02019 0.02034 0.02047 Eigenvalues --- 0.02061 0.02073 0.02087 0.02094 0.02098 Eigenvalues --- 0.02109 0.02117 0.02127 0.02136 0.02144 Eigenvalues --- 0.02146 0.02153 0.02155 0.02163 0.02168 Eigenvalues --- 0.02171 0.02172 0.02176 0.02180 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02192 0.02201 Eigenvalues --- 0.02207 0.02268 0.02410 0.02425 0.02464 Eigenvalues --- 0.03529 0.04276 0.04897 0.04916 0.04996 Eigenvalues --- 0.06955 0.08357 0.10596 0.12974 0.14537 Eigenvalues --- 0.15773 0.15925 0.15957 0.15985 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16016 0.16024 Eigenvalues --- 0.16034 0.16088 0.19858 0.20932 0.21668 Eigenvalues --- 0.21900 0.21965 0.21996 0.22154 0.22199 Eigenvalues --- 0.22972 0.23071 0.23291 0.23596 0.23690 Eigenvalues --- 0.23989 0.24135 0.24416 0.24619 0.24836 Eigenvalues --- 0.24933 0.25004 0.25021 0.25030 0.25576 Eigenvalues --- 0.25751 0.26734 0.27561 0.29267 0.30605 Eigenvalues --- 0.35256 0.35456 0.35479 0.35482 0.35484 Eigenvalues --- 0.35534 0.35556 0.35595 0.35602 0.35606 Eigenvalues --- 0.35618 0.35659 0.35700 0.35718 0.35737 Eigenvalues --- 0.36143 0.36493 0.37054 0.37892 0.38372 Eigenvalues --- 0.39585 0.40106 0.40965 0.41343 0.41428 Eigenvalues --- 0.41591 0.41767 0.42000 0.42129 0.42189 Eigenvalues --- 0.42234 0.42292 0.42583 0.43308 0.44081 Eigenvalues --- 0.44303 0.44817 0.45069 0.45099 0.45829 Eigenvalues --- 0.45840 0.45969 0.46074 0.46149 0.46366 Eigenvalues --- 0.46478 0.46636 0.46760 0.46802 0.46869 Eigenvalues --- 0.47105 0.47391 0.48111 0.48399 0.50036 Eigenvalues --- 0.51383 0.52143 0.53678 0.54034 0.54582 Eigenvalues --- 0.57088 1.29899 1.42800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-1.70304222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16041 0.03428 -0.00715 -0.18754 Iteration 1 RMS(Cart)= 0.01826500 RMS(Int)= 0.00007197 Iteration 2 RMS(Cart)= 0.00014868 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65321 0.00002 -0.00002 -0.00022 -0.00024 2.65298 R2 2.65629 0.00002 0.00000 -0.00014 -0.00014 2.65615 R3 2.75059 0.00002 -0.00003 -0.00024 -0.00027 2.75032 R4 2.62050 0.00001 -0.00002 -0.00017 -0.00019 2.62031 R5 2.05041 -0.00001 0.00003 0.00002 0.00005 2.05046 R6 2.61577 -0.00002 0.00003 -0.00020 -0.00017 2.61560 R7 2.04577 0.00000 0.00000 0.00001 0.00001 2.04578 R8 2.65426 -0.00003 0.00008 0.00017 0.00025 2.65451 R9 2.04565 0.00000 0.00000 -0.00006 -0.00006 2.04559 R10 2.65785 0.00000 0.00001 0.00014 0.00015 2.65800 R11 2.04614 0.00000 0.00000 -0.00008 -0.00008 2.04606 R12 2.66489 0.00000 -0.00008 -0.00038 -0.00047 2.66442 R13 2.69333 0.00002 0.00005 0.00013 0.00018 2.69351 R14 2.69337 -0.00002 0.00002 0.00013 0.00015 2.69351 R15 2.64669 -0.00002 -0.00001 -0.00013 -0.00014 2.64655 R16 2.64759 -0.00002 0.00000 -0.00009 -0.00010 2.64749 R17 2.63065 0.00001 0.00001 -0.00016 -0.00014 2.63050 R18 2.04722 0.00000 0.00001 -0.00001 -0.00001 2.04722 R19 2.63012 0.00000 0.00001 -0.00015 -0.00013 2.62998 R20 2.04751 0.00000 0.00001 -0.00002 -0.00002 2.04749 R21 2.63492 0.00000 0.00002 -0.00015 -0.00013 2.63479 R22 2.04902 0.00000 0.00000 -0.00002 -0.00002 2.04900 R23 2.63541 0.00000 0.00001 -0.00014 -0.00012 2.63528 R24 2.04913 0.00000 0.00000 -0.00001 -0.00001 2.04912 R25 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04786 R26 2.64688 0.00000 -0.00002 -0.00016 -0.00018 2.64670 R27 2.64748 -0.00001 0.00002 -0.00005 -0.00003 2.64745 R28 2.63034 0.00000 0.00001 -0.00016 -0.00015 2.63019 R29 2.04719 0.00000 0.00001 -0.00001 -0.00001 2.04718 R30 2.63010 0.00000 0.00001 -0.00013 -0.00012 2.62999 R31 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R32 2.63495 0.00000 0.00000 -0.00019 -0.00018 2.63477 R33 2.04901 0.00000 0.00000 -0.00002 -0.00001 2.04899 R34 2.63525 0.00000 0.00002 -0.00012 -0.00010 2.63515 R35 2.04906 0.00000 0.00000 -0.00002 -0.00001 2.04904 R36 2.04782 0.00000 0.00000 -0.00001 -0.00001 2.04781 R37 2.52939 0.00003 -0.00001 -0.00004 -0.00004 2.52935 R38 2.63500 0.00002 0.00000 -0.00030 -0.00031 2.63469 R39 2.61119 -0.00003 -0.00002 0.00028 0.00027 2.61146 R40 2.55280 -0.00005 0.00003 -0.00003 0.00000 2.55280 R41 2.59562 0.00001 0.00000 -0.00010 -0.00010 2.59552 R42 2.55132 0.00000 0.00003 -0.00016 -0.00013 2.55118 R43 2.59903 0.00002 0.00005 -0.00004 0.00000 2.59903 R44 2.71008 -0.00001 0.00002 -0.00013 -0.00011 2.70997 R45 2.65336 -0.00002 0.00002 -0.00001 0.00001 2.65337 R46 2.56865 0.00002 -0.00002 -0.00016 -0.00019 2.56847 R47 2.65873 -0.00003 0.00000 0.00014 0.00015 2.65888 R48 2.03575 0.00001 -0.00001 -0.00007 -0.00008 2.03566 R49 2.63809 0.00000 0.00002 -0.00025 -0.00023 2.63787 R50 2.67520 -0.00004 0.00001 -0.00007 -0.00005 2.67515 R51 2.62574 0.00001 0.00005 -0.00020 -0.00016 2.62558 R52 2.53378 0.00002 -0.00004 0.00004 0.00000 2.53378 R53 2.62646 -0.00001 0.00005 -0.00020 -0.00015 2.62630 R54 2.05296 0.00001 0.00000 -0.00004 -0.00004 2.05292 R55 2.59857 -0.00003 0.00004 -0.00004 0.00000 2.59857 R56 2.69350 -0.00001 0.00001 -0.00011 -0.00009 2.69341 R57 2.68828 0.00000 0.00000 0.00000 -0.00001 2.68827 R58 2.18666 -0.00014 0.00003 -0.00008 -0.00006 2.18660 R59 2.18655 -0.00006 0.00001 -0.00006 -0.00005 2.18650 R60 2.03896 0.00000 0.00000 -0.00001 -0.00001 2.03896 R61 1.90205 -0.00006 0.00005 0.00006 0.00011 1.90216 R62 1.90397 -0.00001 0.00001 -0.00006 -0.00005 1.90392 R63 1.90887 -0.00001 0.00000 -0.00003 -0.00003 1.90884 A1 2.05459 -0.00001 -0.00002 0.00017 0.00015 2.05474 A2 2.14184 0.00001 -0.00006 -0.00012 -0.00018 2.14165 A3 2.08675 0.00000 0.00008 -0.00005 0.00003 2.08679 A4 2.11791 0.00000 0.00000 -0.00014 -0.00014 2.11777 A5 2.10891 -0.00001 0.00001 -0.00050 -0.00049 2.10842 A6 2.05589 0.00000 -0.00004 0.00066 0.00062 2.05651 A7 2.11524 0.00000 0.00004 0.00006 0.00010 2.11534 A8 2.07193 -0.00003 0.00004 -0.00085 -0.00081 2.07112 A9 2.09588 0.00003 -0.00007 0.00080 0.00073 2.09661 A10 2.10682 -0.00001 0.00003 0.00009 0.00013 2.10694 A11 2.08828 0.00001 -0.00005 0.00021 0.00016 2.08844 A12 2.08806 -0.00001 0.00001 -0.00032 -0.00030 2.08775 A13 2.11003 0.00001 -0.00001 -0.00011 -0.00012 2.10992 A14 2.08738 0.00000 -0.00004 0.00008 0.00003 2.08741 A15 2.08576 0.00000 0.00005 0.00002 0.00008 2.08583 A16 2.06173 0.00001 -0.00004 -0.00008 -0.00012 2.06161 A17 2.10928 0.00001 -0.00006 -0.00015 -0.00021 2.10907 A18 2.11217 -0.00002 0.00010 0.00023 0.00034 2.11251 A19 2.10008 0.00001 -0.00003 0.00040 0.00037 2.10045 A20 2.10350 0.00001 0.00017 0.00064 0.00081 2.10431 A21 2.07959 -0.00002 -0.00014 -0.00102 -0.00117 2.07842 A22 2.10063 -0.00001 -0.00005 -0.00040 -0.00045 2.10018 A23 2.10315 0.00000 0.00001 0.00029 0.00031 2.10346 A24 2.07938 0.00000 0.00004 0.00010 0.00014 2.07952 A25 2.09870 0.00000 -0.00001 -0.00003 -0.00004 2.09866 A26 2.08524 -0.00001 -0.00002 -0.00037 -0.00038 2.08486 A27 2.09924 0.00001 0.00003 0.00040 0.00043 2.09967 A28 2.09891 0.00000 -0.00002 -0.00009 -0.00011 2.09879 A29 2.08608 -0.00001 0.00000 -0.00025 -0.00026 2.08583 A30 2.09820 0.00001 0.00002 0.00035 0.00037 2.09856 A31 2.10341 0.00000 -0.00002 -0.00007 -0.00008 2.10333 A32 2.08391 0.00000 0.00001 0.00002 0.00003 2.08394 A33 2.09580 0.00000 0.00001 0.00005 0.00006 2.09586 A34 2.10312 0.00000 -0.00001 -0.00002 -0.00003 2.10308 A35 2.08418 0.00001 0.00000 -0.00001 -0.00001 2.08417 A36 2.09577 0.00000 0.00001 0.00004 0.00005 2.09581 A37 2.08275 0.00000 0.00002 0.00011 0.00013 2.08287 A38 2.10024 0.00000 -0.00001 -0.00005 -0.00006 2.10018 A39 2.10020 0.00000 -0.00001 -0.00006 -0.00007 2.10013 A40 2.09922 -0.00002 -0.00004 -0.00035 -0.00039 2.09883 A41 2.10451 0.00002 0.00003 0.00026 0.00029 2.10480 A42 2.07941 0.00000 0.00001 0.00008 0.00009 2.07951 A43 2.09873 0.00001 0.00000 0.00000 0.00000 2.09873 A44 2.08567 -0.00001 0.00002 -0.00027 -0.00025 2.08542 A45 2.09877 0.00001 -0.00002 0.00027 0.00025 2.09903 A46 2.09862 0.00000 -0.00001 -0.00010 -0.00012 2.09851 A47 2.08635 -0.00001 0.00000 -0.00029 -0.00029 2.08607 A48 2.09821 0.00001 0.00001 0.00039 0.00040 2.09861 A49 2.10349 -0.00001 0.00000 -0.00007 -0.00007 2.10342 A50 2.08374 0.00001 -0.00001 0.00003 0.00002 2.08376 A51 2.09588 0.00000 0.00001 0.00005 0.00005 2.09593 A52 2.10349 0.00000 0.00000 -0.00001 -0.00002 2.10348 A53 2.08372 0.00000 -0.00001 -0.00002 -0.00003 2.08369 A54 2.09587 0.00000 0.00001 0.00004 0.00005 2.09592 A55 2.08250 0.00000 0.00000 0.00010 0.00010 2.08260 A56 2.10051 0.00000 0.00001 -0.00002 -0.00001 2.10050 A57 2.10018 0.00000 -0.00001 -0.00009 -0.00009 2.10008 A58 2.17329 0.00001 0.00008 0.00004 0.00012 2.17341 A59 2.14897 0.00003 -0.00010 -0.00035 -0.00044 2.14853 A60 1.96092 -0.00004 0.00002 0.00030 0.00032 1.96124 A61 1.98126 0.00000 -0.00008 0.00012 0.00005 1.98131 A62 1.83200 0.00001 0.00003 -0.00012 -0.00009 1.83192 A63 2.46992 -0.00002 0.00005 -0.00001 0.00004 2.46996 A64 1.97910 -0.00001 -0.00007 0.00010 0.00004 1.97914 A65 1.82650 0.00001 0.00008 -0.00016 -0.00009 1.82641 A66 2.47757 0.00000 -0.00001 0.00006 0.00005 2.47763 A67 2.31012 -0.00001 -0.00005 0.00084 0.00079 2.31091 A68 2.09811 0.00002 0.00007 -0.00078 -0.00072 2.09740 A69 1.87495 -0.00001 -0.00002 -0.00006 -0.00007 1.87488 A70 2.18919 -0.00001 0.00004 -0.00018 -0.00014 2.18906 A71 1.88627 0.00002 -0.00002 0.00010 0.00008 1.88635 A72 2.20772 0.00000 -0.00002 0.00008 0.00006 2.20778 A73 2.33244 0.00002 0.00000 0.00036 0.00036 2.33280 A74 1.85344 -0.00001 0.00000 -0.00019 -0.00019 1.85325 A75 2.09730 -0.00001 0.00000 -0.00017 -0.00017 2.09713 A76 2.15237 0.00003 0.00009 -0.00071 -0.00062 2.15174 A77 2.16254 -0.00002 -0.00001 0.00051 0.00049 2.16303 A78 1.96828 -0.00001 -0.00008 0.00020 0.00013 1.96841 A79 2.01862 0.00000 0.00001 -0.00015 -0.00014 2.01848 A80 2.25667 0.00000 0.00000 0.00019 0.00020 2.25686 A81 2.00790 0.00000 -0.00002 -0.00004 -0.00006 2.00784 A82 2.09005 0.00000 -0.00002 0.00011 0.00009 2.09014 A83 2.15149 -0.00004 0.00006 -0.00050 -0.00044 2.15106 A84 2.04164 0.00005 -0.00004 0.00039 0.00034 2.04199 A85 1.80487 0.00003 0.00004 -0.00026 -0.00022 1.80465 A86 1.79972 0.00001 0.00009 -0.00019 -0.00010 1.79962 A87 1.87998 0.00000 0.00002 -0.00003 -0.00001 1.87997 A88 2.20210 0.00000 0.00000 0.00012 0.00012 2.20222 A89 2.20111 0.00000 -0.00002 -0.00009 -0.00011 2.20100 A90 1.85121 0.00000 -0.00006 0.00000 -0.00005 1.85116 A91 2.20477 0.00002 -0.00015 0.00019 0.00008 2.20484 A92 2.22540 -0.00002 -0.00004 0.00006 0.00005 2.22546 A93 1.84568 0.00000 0.00002 0.00000 0.00002 1.84569 A94 2.23035 0.00000 0.00002 -0.00034 -0.00033 2.23002 A95 2.20715 0.00001 -0.00003 0.00037 0.00033 2.20747 A96 1.93014 0.00000 0.00002 0.00018 0.00019 1.93033 A97 2.13948 0.00000 0.00007 -0.00074 -0.00067 2.13882 A98 2.21356 0.00000 -0.00008 0.00055 0.00047 2.21403 A99 3.13214 0.00001 0.00004 -0.00005 -0.00001 3.13213 A100 3.12400 0.00004 -0.00010 -0.00081 -0.00091 3.12310 A101 3.14285 0.00000 -0.00001 -0.00013 -0.00015 3.14270 A102 3.14109 0.00000 -0.00003 -0.00010 -0.00014 3.14096 D1 0.00134 0.00000 0.00040 0.00013 0.00052 0.00187 D2 -3.10633 0.00001 0.00121 -0.00047 0.00074 -3.10559 D3 3.14001 0.00000 0.00030 0.00039 0.00069 3.14070 D4 0.03234 0.00001 0.00112 -0.00021 0.00090 0.03324 D5 -0.00834 -0.00001 -0.00026 -0.00009 -0.00036 -0.00870 D6 -3.13297 -0.00001 -0.00018 -0.00080 -0.00098 -3.13395 D7 3.13608 -0.00001 -0.00017 -0.00034 -0.00051 3.13557 D8 0.01145 -0.00001 -0.00008 -0.00105 -0.00113 0.01032 D9 -2.99800 0.00002 0.00698 0.00306 0.01003 -2.98797 D10 0.14348 0.00002 0.00725 0.00356 0.01081 0.15429 D11 0.14061 0.00002 0.00688 0.00332 0.01020 0.15081 D12 -3.00109 0.00002 0.00715 0.00382 0.01097 -2.99012 D13 0.00612 0.00000 -0.00021 0.00019 -0.00003 0.00610 D14 -3.12667 0.00001 0.00006 0.00127 0.00133 -3.12535 D15 3.11479 0.00000 -0.00101 0.00075 -0.00026 3.11453 D16 -0.01801 0.00001 -0.00073 0.00183 0.00110 -0.01691 D17 0.00794 0.00000 -0.00005 -0.00026 -0.00031 0.00763 D18 -3.12734 0.00001 0.00012 0.00054 0.00066 -3.12669 D19 3.13235 0.00000 -0.00014 0.00044 0.00030 3.13265 D20 -0.00294 0.00001 0.00003 0.00124 0.00127 -0.00167 D21 -0.00657 -0.00001 -0.00011 -0.00053 -0.00064 -0.00721 D22 3.13667 -0.00001 -0.00006 0.00007 0.00001 3.13668 D23 3.12623 -0.00001 -0.00038 -0.00161 -0.00199 3.12424 D24 -0.01372 -0.00001 -0.00034 -0.00100 -0.00134 -0.01506 D25 -0.00037 0.00000 0.00024 0.00057 0.00081 0.00043 D26 3.13957 0.00000 0.00019 -0.00004 0.00016 3.13972 D27 3.13492 0.00000 0.00007 -0.00023 -0.00016 3.13476 D28 -0.00832 0.00000 0.00003 -0.00084 -0.00081 -0.00914 D29 -0.60887 0.00000 0.00051 0.00456 0.00507 -0.60381 D30 2.52543 0.00000 0.00097 0.00738 0.00835 2.53377 D31 2.53442 0.00000 0.00055 0.00519 0.00573 2.54015 D32 -0.61447 0.00001 0.00101 0.00800 0.00901 -0.60545 D33 2.34433 0.00000 -0.00022 -0.00265 -0.00287 2.34146 D34 -0.80552 -0.00001 -0.00017 -0.00325 -0.00342 -0.80894 D35 -0.79007 -0.00001 -0.00068 -0.00543 -0.00611 -0.79617 D36 2.34327 -0.00002 -0.00062 -0.00604 -0.00666 2.33661 D37 2.37361 0.00000 0.00006 -0.00483 -0.00477 2.36884 D38 -0.77776 -0.00001 -0.00007 -0.00552 -0.00559 -0.78334 D39 -0.77519 0.00000 0.00052 -0.00204 -0.00152 -0.77671 D40 2.35663 0.00000 0.00039 -0.00273 -0.00234 2.35429 D41 3.13075 0.00000 0.00001 -0.00059 -0.00059 3.13016 D42 -0.00742 -0.00001 0.00006 -0.00096 -0.00090 -0.00832 D43 -0.00270 0.00001 -0.00005 0.00000 -0.00004 -0.00274 D44 -3.14087 0.00000 0.00001 -0.00036 -0.00035 -3.14122 D45 3.13930 0.00001 -0.00002 0.00057 0.00056 3.13986 D46 -0.00369 0.00000 0.00004 0.00016 0.00020 -0.00349 D47 -0.01045 0.00000 0.00003 -0.00003 0.00001 -0.01044 D48 3.12975 -0.00001 0.00009 -0.00044 -0.00035 3.12940 D49 0.01197 0.00000 0.00002 0.00001 0.00004 0.01201 D50 3.14116 0.00000 0.00001 0.00036 0.00037 3.14154 D51 -3.13307 0.00000 -0.00003 0.00038 0.00035 -3.13272 D52 -0.00388 0.00001 -0.00004 0.00072 0.00069 -0.00319 D53 0.01449 0.00000 0.00000 0.00003 0.00003 0.01452 D54 3.13915 0.00000 0.00000 0.00035 0.00035 3.13950 D55 -3.12569 0.00000 -0.00006 0.00045 0.00039 -3.12530 D56 -0.00103 0.00001 -0.00006 0.00077 0.00070 -0.00033 D57 -0.00800 0.00000 0.00001 -0.00001 0.00000 -0.00800 D58 3.13619 0.00000 -0.00001 -0.00001 -0.00002 3.13618 D59 -3.13711 -0.00001 0.00002 -0.00036 -0.00034 -3.13745 D60 0.00709 0.00000 0.00000 -0.00036 -0.00035 0.00673 D61 -0.00522 0.00000 -0.00002 -0.00002 -0.00003 -0.00526 D62 3.13377 0.00000 0.00000 -0.00002 -0.00002 3.13375 D63 -3.12977 0.00000 -0.00002 -0.00033 -0.00035 -3.13012 D64 0.00922 0.00000 0.00000 -0.00033 -0.00033 0.00889 D65 3.12853 0.00000 -0.00016 -0.00076 -0.00093 3.12760 D66 -0.00977 0.00000 -0.00007 -0.00107 -0.00114 -0.01091 D67 -0.00343 0.00000 -0.00004 -0.00008 -0.00012 -0.00355 D68 3.14146 0.00000 0.00006 -0.00039 -0.00033 3.14112 D69 3.14135 0.00000 0.00017 0.00072 0.00089 -3.14095 D70 0.00066 0.00000 0.00015 0.00043 0.00059 0.00125 D71 -0.00991 0.00000 0.00004 0.00003 0.00007 -0.00984 D72 3.13259 0.00000 0.00003 -0.00026 -0.00023 3.13236 D73 0.01247 0.00000 0.00001 0.00005 0.00006 0.01253 D74 3.14073 0.00000 0.00003 0.00045 0.00048 3.14121 D75 -3.13244 0.00000 -0.00009 0.00036 0.00027 -3.13216 D76 -0.00418 0.00001 -0.00006 0.00076 0.00070 -0.00349 D77 0.01439 0.00000 -0.00002 0.00005 0.00003 0.01442 D78 3.14105 0.00000 -0.00003 0.00033 0.00030 3.14135 D79 -3.12811 0.00000 0.00000 0.00034 0.00034 -3.12777 D80 -0.00145 0.00000 -0.00002 0.00062 0.00060 -0.00085 D81 -0.00806 0.00000 0.00002 0.00003 0.00005 -0.00802 D82 3.13471 0.00000 0.00001 0.00013 0.00014 3.13485 D83 -3.13622 0.00000 -0.00001 -0.00037 -0.00038 -3.13660 D84 0.00654 0.00000 -0.00001 -0.00027 -0.00029 0.00626 D85 -0.00536 0.00000 -0.00001 -0.00008 -0.00009 -0.00546 D86 3.13505 0.00000 -0.00001 -0.00018 -0.00019 3.13486 D87 -3.13192 0.00000 0.00001 -0.00036 -0.00036 -3.13228 D88 0.00850 -0.00001 0.00001 -0.00046 -0.00045 0.00804 D89 -3.13961 0.00001 0.00021 0.00019 0.00040 -3.13921 D90 0.00208 0.00001 -0.00004 -0.00026 -0.00030 0.00178 D91 3.13761 0.00000 -0.00038 0.00038 -0.00001 3.13760 D92 0.05683 0.00000 0.00245 -0.00377 -0.00131 0.05552 D93 -0.00408 0.00000 -0.00014 0.00083 0.00068 -0.00340 D94 -3.08486 0.00000 0.00269 -0.00332 -0.00062 -3.08548 D95 -3.14129 0.00001 -0.00025 0.00047 0.00022 -3.14107 D96 -0.00318 0.00002 -0.00030 0.00091 0.00062 -0.00257 D97 -0.00115 0.00001 -0.00022 0.00025 0.00003 -0.00112 D98 3.13696 0.00002 -0.00026 0.00069 0.00043 3.13738 D99 0.00073 -0.00001 0.00021 -0.00041 -0.00021 0.00053 D100 -3.13860 -0.00001 0.00016 -0.00007 0.00009 -3.13852 D101 0.00113 -0.00001 0.00017 0.00021 0.00038 0.00151 D102 -3.13541 -0.00001 -0.00011 -0.00605 -0.00616 -3.14158 D103 3.14058 -0.00001 0.00022 -0.00012 0.00010 3.14068 D104 0.00404 -0.00001 -0.00006 -0.00638 -0.00644 -0.00240 D105 0.00064 -0.00001 0.00017 -0.00061 -0.00044 0.00020 D106 -3.13549 -0.00001 0.00024 -0.00130 -0.00106 -3.13654 D107 0.00414 -0.00001 0.00025 -0.00099 -0.00074 0.00340 D108 3.08397 -0.00001 -0.00264 0.00322 0.00059 3.08455 D109 3.14054 0.00000 0.00018 -0.00034 -0.00016 3.14039 D110 -0.06281 0.00000 -0.00271 0.00387 0.00117 -0.06164 D111 3.14135 0.00001 0.00066 0.00700 0.00765 -3.13418 D112 0.00084 0.00001 0.00096 0.00711 0.00807 0.00890 D113 0.00020 0.00000 0.00071 0.00675 0.00747 0.00767 D114 -3.14031 0.00000 0.00101 0.00687 0.00788 -3.13243 D115 -3.14130 0.00001 -0.00002 0.00002 0.00000 -3.14130 D116 0.00029 0.00000 0.00013 0.00066 0.00078 0.00107 D117 -0.00011 0.00002 -0.00007 0.00024 0.00017 0.00006 D118 3.14148 0.00001 0.00008 0.00088 0.00095 -3.14075 D119 3.14106 0.00000 -0.00007 0.00048 0.00041 3.14147 D120 -0.00139 0.00000 -0.00017 -0.00054 -0.00070 -0.00209 D121 -0.00019 0.00000 -0.00002 0.00029 0.00027 0.00008 D122 3.14055 -0.00001 -0.00012 -0.00073 -0.00085 3.13970 D123 0.00052 -0.00001 -0.00004 -0.00056 -0.00059 -0.00007 D124 -3.14132 0.00000 -0.00005 -0.00009 -0.00014 -3.14146 D125 3.14137 0.00001 -0.00014 0.00037 0.00023 -3.14158 D126 -0.00047 0.00002 -0.00015 0.00084 0.00068 0.00021 D127 0.00036 -0.00002 0.00014 -0.00068 -0.00053 -0.00017 D128 -3.14123 -0.00001 -0.00001 -0.00131 -0.00131 3.14064 D129 3.14120 -0.00001 0.00004 0.00027 0.00030 3.14150 D130 -0.00039 0.00000 -0.00011 -0.00037 -0.00048 -0.00087 D131 -3.14145 0.00001 -0.00011 0.00004 -0.00006 -3.14151 D132 0.00000 0.00000 -0.00011 -0.00014 -0.00025 -0.00025 D133 0.00041 0.00000 -0.00009 -0.00047 -0.00056 -0.00015 D134 -3.14132 -0.00001 -0.00009 -0.00066 -0.00075 3.14111 D135 0.00041 -0.00001 0.00011 -0.00070 -0.00059 -0.00018 D136 -3.14028 -0.00001 0.00021 0.00037 0.00058 -3.13970 D137 -3.14139 0.00000 0.00010 -0.00031 -0.00021 3.14158 D138 0.00110 0.00000 0.00020 0.00076 0.00096 0.00206 D139 -3.14048 -0.00001 0.00021 0.00085 0.00106 -3.13942 D140 0.00014 0.00000 -0.00006 0.00075 0.00069 0.00083 D141 3.13978 0.00001 -0.00034 -0.00073 -0.00107 3.13871 D142 -0.00677 0.00001 -0.00007 0.00542 0.00536 -0.00142 D143 -0.00084 0.00001 -0.00007 -0.00062 -0.00069 -0.00153 D144 3.13580 0.00001 0.00020 0.00553 0.00573 3.14153 D145 -3.14135 0.00000 0.00004 0.00029 0.00033 -3.14102 D146 0.00037 0.00000 0.00004 0.00016 0.00021 0.00057 D147 0.00010 0.00000 0.00003 0.00011 0.00014 0.00024 D148 -3.14137 0.00000 0.00004 -0.00002 0.00002 -3.14135 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.117482 0.001800 NO RMS Displacement 0.018294 0.001200 NO Predicted change in Energy=-8.521449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469522 -0.193016 -0.043982 2 6 0 2.102281 0.923245 0.525666 3 6 0 2.285220 -1.202655 -0.583339 4 6 0 3.484327 1.031599 0.555517 5 1 0 1.521955 1.716125 0.986005 6 6 0 3.665120 -1.096497 -0.563705 7 1 0 1.813081 -2.066929 -1.032886 8 6 0 4.295084 0.024358 0.006580 9 1 0 3.943951 1.897218 1.015093 10 1 0 4.268277 -1.883289 -0.998974 11 7 0 5.700513 0.134672 0.030272 12 6 0 6.325236 1.408682 -0.104731 13 6 0 7.369236 1.778820 0.752270 14 6 0 5.911283 2.302030 -1.101398 15 6 0 7.987161 3.018022 0.610079 16 1 0 7.693546 1.091701 1.524487 17 6 0 6.523777 3.545415 -1.226902 18 1 0 5.111805 2.017126 -1.774903 19 6 0 7.566284 3.909988 -0.375441 20 1 0 8.794055 3.290594 1.281124 21 1 0 6.193931 4.225497 -2.004396 22 1 0 8.046103 4.875983 -0.480298 23 6 0 6.515820 -1.022930 0.194111 24 6 0 7.651822 -1.204756 -0.604670 25 6 0 6.200816 -1.985846 1.161731 26 6 0 8.457173 -2.326914 -0.433259 27 1 0 7.900302 -0.463808 -1.354895 28 6 0 7.002567 -3.112954 1.315781 29 1 0 5.328369 -1.847030 1.788759 30 6 0 8.136120 -3.289406 0.523032 31 1 0 9.333136 -2.453914 -1.059536 32 1 0 6.746103 -3.849403 2.069169 33 1 0 8.761628 -4.165158 0.649917 34 6 0 0.022088 -0.337924 -0.090388 35 6 0 -1.921204 -1.117598 -0.355182 36 6 0 -2.122898 0.177328 0.083224 37 6 0 -5.486962 -0.734018 -0.225948 38 6 0 -7.652224 -1.351334 -0.434107 39 6 0 -7.616844 -0.015202 0.005446 40 1 0 -8.545464 -1.922667 -0.624160 41 6 0 -4.058745 -0.612174 -0.182770 42 6 0 -8.616079 0.938085 0.316526 43 1 0 -8.254338 1.910920 0.637312 44 6 0 -9.984640 0.811914 0.271369 45 6 0 -10.809204 1.917074 0.632151 46 6 0 -10.644937 -0.384672 -0.123470 47 7 0 -11.469603 2.820344 0.926873 48 7 0 -11.162932 -1.367215 -0.447581 49 7 0 -0.617136 -1.451555 -0.468182 50 7 0 -3.426899 0.508186 0.195862 51 6 0 -6.336565 -1.795388 -0.576903 52 1 0 -6.028551 -2.778173 -0.898517 53 7 0 -0.857245 0.686017 0.259117 54 1 0 -0.605082 1.622341 0.529139 55 7 0 -3.182172 -1.633978 -0.527773 56 1 0 -3.433024 -2.558433 -0.840082 57 7 0 -6.273189 0.319763 0.118646 58 1 0 -5.892961 1.207999 0.413266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974526 0.0236067 0.0222108 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.1128381010 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.69D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000039 -0.000103 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126354 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008985 -0.000039042 -0.000047327 2 6 -0.000017565 0.000069618 -0.000016263 3 6 -0.000056026 -0.000049475 0.000049420 4 6 0.000107874 -0.000019971 0.000044004 5 1 0.000053689 -0.000016072 0.000032587 6 6 0.000044029 0.000036565 -0.000065446 7 1 0.000061056 -0.000020097 -0.000035635 8 6 -0.000036965 0.000017391 0.000093039 9 1 -0.000013300 0.000026791 -0.000016583 10 1 0.000000527 -0.000017862 0.000003118 11 7 -0.000033292 -0.000060200 -0.000064093 12 6 0.000014705 0.000079138 -0.000000203 13 6 -0.000058307 -0.000080827 -0.000015363 14 6 -0.000012506 -0.000094750 0.000030119 15 6 0.000066862 0.000017429 0.000055461 16 1 0.000030050 0.000003542 0.000007015 17 6 -0.000043399 0.000051107 -0.000056744 18 1 -0.000015140 0.000018828 -0.000009822 19 6 0.000022393 0.000052492 0.000002172 20 1 -0.000002977 0.000012165 0.000003767 21 1 0.000016313 0.000007390 -0.000002665 22 1 0.000003668 0.000003927 0.000000121 23 6 -0.000026445 -0.000006770 0.000037050 24 6 -0.000042364 0.000064158 -0.000004119 25 6 -0.000018806 0.000070346 -0.000006172 26 6 0.000079379 -0.000004044 -0.000057073 27 1 0.000028290 0.000002516 -0.000000050 28 6 -0.000039832 -0.000038656 0.000040972 29 1 -0.000011943 -0.000018521 0.000002496 30 6 0.000031048 -0.000054344 0.000003874 31 1 -0.000001017 -0.000013560 -0.000004539 32 1 0.000010369 -0.000003359 0.000001688 33 1 0.000003700 -0.000002071 -0.000001939 34 6 0.000149386 -0.000000967 -0.000039125 35 6 -0.000007954 0.000158609 0.000023149 36 6 0.000072066 -0.000121821 -0.000023627 37 6 -0.000005654 -0.000050190 -0.000036013 38 6 -0.000060046 0.000088798 0.000017941 39 6 -0.000089573 -0.000042257 -0.000021494 40 1 -0.000033019 -0.000019220 -0.000001097 41 6 -0.000106532 -0.000013435 0.000010810 42 6 0.000013802 -0.000026008 -0.000014898 43 1 0.000012380 0.000019493 0.000001988 44 6 -0.000037249 -0.000023242 -0.000002241 45 6 -0.000024762 0.000063603 0.000015800 46 6 0.000074465 -0.000033937 -0.000008572 47 7 0.000031459 -0.000054679 -0.000011043 48 7 -0.000041382 0.000018502 0.000002267 49 7 -0.000112016 0.000018911 0.000023725 50 7 0.000056855 0.000004166 -0.000081656 51 6 0.000092763 -0.000045973 -0.000009859 52 1 0.000011456 -0.000004441 -0.000001662 53 7 -0.000075659 0.000101785 0.000134490 54 1 -0.000029140 -0.000089473 -0.000059432 55 7 0.000004007 -0.000028176 -0.000027059 56 1 -0.000036853 -0.000019357 0.000015675 57 7 0.000051699 0.000069051 0.000068077 58 1 -0.000045580 0.000036476 0.000020992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158609 RMS 0.000046798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157608 RMS 0.000035640 Search for a local minimum. Step number 41 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 40 41 DE= 1.22D-07 DEPred=-8.52D-07 R=-1.44D-01 Trust test=-1.44D-01 RLast= 3.54D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 Eigenvalues --- 0.00093 0.00171 0.00340 0.00466 0.01400 Eigenvalues --- 0.01432 0.01509 0.01540 0.01769 0.01813 Eigenvalues --- 0.01851 0.01870 0.01884 0.01895 0.01900 Eigenvalues --- 0.01919 0.01956 0.02000 0.02025 0.02047 Eigenvalues --- 0.02053 0.02072 0.02090 0.02093 0.02095 Eigenvalues --- 0.02106 0.02114 0.02135 0.02137 0.02143 Eigenvalues --- 0.02146 0.02152 0.02156 0.02158 0.02170 Eigenvalues --- 0.02171 0.02172 0.02177 0.02178 0.02181 Eigenvalues --- 0.02181 0.02189 0.02191 0.02192 0.02198 Eigenvalues --- 0.02201 0.02242 0.02420 0.02424 0.02544 Eigenvalues --- 0.03233 0.04230 0.04901 0.04921 0.04967 Eigenvalues --- 0.06569 0.08425 0.10754 0.12019 0.13838 Eigenvalues --- 0.14617 0.15928 0.15961 0.15976 0.15991 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16022 0.16029 Eigenvalues --- 0.16058 0.16123 0.16496 0.19838 0.21412 Eigenvalues --- 0.21673 0.21960 0.21989 0.22002 0.22095 Eigenvalues --- 0.22815 0.23012 0.23107 0.23278 0.23510 Eigenvalues --- 0.23770 0.24013 0.24151 0.24405 0.24478 Eigenvalues --- 0.24883 0.24991 0.25000 0.25046 0.25237 Eigenvalues --- 0.25491 0.25692 0.27054 0.27888 0.31077 Eigenvalues --- 0.35280 0.35440 0.35479 0.35483 0.35484 Eigenvalues --- 0.35535 0.35556 0.35594 0.35601 0.35606 Eigenvalues --- 0.35615 0.35648 0.35685 0.35700 0.35722 Eigenvalues --- 0.36138 0.36313 0.37105 0.37721 0.39488 Eigenvalues --- 0.40000 0.40525 0.40990 0.41235 0.41301 Eigenvalues --- 0.41544 0.41866 0.41993 0.42060 0.42167 Eigenvalues --- 0.42243 0.42287 0.42521 0.43120 0.44132 Eigenvalues --- 0.44278 0.44913 0.45111 0.45351 0.45795 Eigenvalues --- 0.45853 0.45965 0.46052 0.46186 0.46349 Eigenvalues --- 0.46521 0.46677 0.46758 0.46783 0.47081 Eigenvalues --- 0.47106 0.47939 0.48346 0.48846 0.50012 Eigenvalues --- 0.52678 0.53209 0.53844 0.54354 0.54889 Eigenvalues --- 0.78903 1.30090 1.35381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.34007770D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.29937 0.69552 0.03708 -0.00033 -0.03165 Iteration 1 RMS(Cart)= 0.01145755 RMS(Int)= 0.00002601 Iteration 2 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65298 0.00013 0.00019 0.00026 0.00045 2.65343 R2 2.65615 0.00008 0.00007 0.00011 0.00019 2.65634 R3 2.75032 0.00013 0.00021 0.00045 0.00066 2.75098 R4 2.62031 0.00006 0.00011 -0.00039 -0.00028 2.62003 R5 2.05046 -0.00003 -0.00003 -0.00002 -0.00005 2.05041 R6 2.61560 0.00005 0.00015 -0.00019 -0.00004 2.61556 R7 2.04578 0.00000 0.00000 -0.00005 -0.00006 2.04572 R8 2.65451 -0.00004 -0.00013 0.00018 0.00005 2.65456 R9 2.04559 0.00001 0.00004 -0.00001 0.00004 2.04562 R10 2.65800 0.00001 -0.00010 0.00005 -0.00005 2.65796 R11 2.04606 0.00001 0.00005 -0.00001 0.00004 2.04610 R12 2.66442 0.00000 0.00027 -0.00065 -0.00038 2.66404 R13 2.69351 0.00007 -0.00008 0.00016 0.00008 2.69359 R14 2.69351 0.00001 -0.00008 0.00047 0.00039 2.69391 R15 2.64655 0.00001 0.00009 -0.00002 0.00007 2.64663 R16 2.64749 0.00001 0.00006 0.00003 0.00010 2.64759 R17 2.63050 0.00008 0.00011 -0.00010 0.00001 2.63051 R18 2.04722 0.00001 0.00001 -0.00003 -0.00002 2.04720 R19 2.62998 0.00008 0.00011 -0.00015 -0.00004 2.62994 R20 2.04749 0.00001 0.00002 0.00000 0.00001 2.04751 R21 2.63479 0.00006 0.00010 -0.00018 -0.00009 2.63470 R22 2.04900 0.00000 0.00001 0.00003 0.00004 2.04905 R23 2.63528 0.00006 0.00009 -0.00013 -0.00004 2.63525 R24 2.04912 0.00000 0.00001 0.00003 0.00004 2.04916 R25 2.04786 0.00000 0.00001 0.00003 0.00004 2.04790 R26 2.64670 0.00005 0.00012 -0.00009 0.00003 2.64674 R27 2.64745 0.00001 0.00003 -0.00012 -0.00009 2.64737 R28 2.63019 0.00008 0.00011 -0.00004 0.00007 2.63027 R29 2.04718 0.00001 0.00001 -0.00003 -0.00002 2.04716 R30 2.62999 0.00006 0.00009 -0.00017 -0.00007 2.62991 R31 2.04719 0.00001 0.00001 0.00002 0.00003 2.04722 R32 2.63477 0.00006 0.00013 -0.00014 -0.00001 2.63476 R33 2.04899 0.00000 0.00001 0.00002 0.00003 2.04902 R34 2.63515 0.00007 0.00008 -0.00009 -0.00001 2.63514 R35 2.04904 0.00000 0.00001 0.00001 0.00003 2.04907 R36 2.04781 0.00000 0.00001 0.00003 0.00004 2.04785 R37 2.52935 0.00006 0.00000 0.00009 0.00009 2.52944 R38 2.63469 0.00012 0.00025 -0.00008 0.00017 2.63485 R39 2.61146 -0.00013 -0.00021 -0.00003 -0.00024 2.61122 R40 2.55280 0.00001 0.00004 -0.00018 -0.00013 2.55267 R41 2.59552 0.00008 0.00007 0.00022 0.00030 2.59582 R42 2.55118 0.00007 0.00012 -0.00011 0.00000 2.55118 R43 2.59903 0.00005 0.00003 0.00014 0.00016 2.59919 R44 2.70997 0.00005 0.00009 0.00027 0.00036 2.71033 R45 2.65337 0.00000 0.00001 0.00027 0.00028 2.65364 R46 2.56847 0.00012 0.00010 -0.00054 -0.00043 2.56803 R47 2.65888 -0.00005 -0.00012 0.00012 0.00001 2.65889 R48 2.03566 0.00004 0.00006 0.00000 0.00007 2.03573 R49 2.63787 0.00008 0.00018 -0.00022 -0.00004 2.63783 R50 2.67515 -0.00005 0.00004 0.00000 0.00004 2.67518 R51 2.62558 0.00009 0.00015 -0.00010 0.00005 2.62563 R52 2.53378 0.00005 -0.00004 -0.00010 -0.00014 2.53365 R53 2.62630 0.00001 0.00017 0.00029 0.00046 2.62676 R54 2.05292 0.00002 0.00003 0.00000 0.00003 2.05295 R55 2.59857 0.00000 0.00000 -0.00009 -0.00008 2.59849 R56 2.69341 0.00001 0.00008 0.00004 0.00012 2.69353 R57 2.68827 0.00000 0.00000 0.00005 0.00005 2.68832 R58 2.18660 -0.00006 0.00008 -0.00027 -0.00019 2.18641 R59 2.18650 0.00000 0.00006 -0.00015 -0.00009 2.18641 R60 2.03896 0.00001 0.00000 -0.00004 -0.00003 2.03892 R61 1.90216 -0.00011 -0.00007 -0.00042 -0.00049 1.90167 R62 1.90392 0.00002 0.00003 -0.00019 -0.00016 1.90377 R63 1.90884 0.00002 0.00002 -0.00014 -0.00012 1.90872 A1 2.05474 -0.00007 -0.00011 -0.00026 -0.00038 2.05437 A2 2.14165 0.00002 0.00005 0.00028 0.00033 2.14198 A3 2.08679 0.00005 0.00007 -0.00002 0.00005 2.08683 A4 2.11777 0.00004 0.00010 0.00015 0.00025 2.11801 A5 2.10842 0.00003 0.00028 -0.00040 -0.00012 2.10830 A6 2.05651 -0.00007 -0.00040 0.00025 -0.00014 2.05637 A7 2.11534 -0.00001 -0.00006 0.00013 0.00008 2.11542 A8 2.07112 0.00007 0.00065 -0.00033 0.00031 2.07143 A9 2.09661 -0.00007 -0.00060 0.00020 -0.00040 2.09622 A10 2.10694 -0.00001 -0.00007 0.00006 -0.00001 2.10694 A11 2.08844 -0.00001 -0.00015 0.00015 0.00000 2.08844 A12 2.08775 0.00003 0.00022 -0.00021 0.00001 2.08777 A13 2.10992 0.00003 0.00009 0.00005 0.00014 2.11006 A14 2.08741 -0.00002 -0.00007 0.00004 -0.00003 2.08738 A15 2.08583 -0.00001 -0.00001 -0.00009 -0.00011 2.08573 A16 2.06161 0.00002 0.00006 -0.00014 -0.00008 2.06153 A17 2.10907 0.00000 0.00010 0.00018 0.00028 2.10935 A18 2.11251 -0.00002 -0.00016 -0.00005 -0.00021 2.11230 A19 2.10045 -0.00002 -0.00028 0.00074 0.00046 2.10091 A20 2.10431 0.00000 -0.00044 -0.00033 -0.00077 2.10354 A21 2.07842 0.00002 0.00071 -0.00041 0.00030 2.07873 A22 2.10018 0.00001 0.00028 0.00003 0.00031 2.10049 A23 2.10346 -0.00002 -0.00019 0.00003 -0.00016 2.10330 A24 2.07952 0.00001 -0.00009 -0.00006 -0.00015 2.07937 A25 2.09866 0.00001 0.00003 0.00000 0.00003 2.09868 A26 2.08486 0.00002 0.00027 -0.00007 0.00020 2.08506 A27 2.09967 -0.00003 -0.00030 0.00007 -0.00023 2.09944 A28 2.09879 0.00001 0.00007 0.00001 0.00008 2.09887 A29 2.08583 0.00002 0.00019 -0.00012 0.00006 2.08589 A30 2.09856 -0.00002 -0.00026 0.00012 -0.00014 2.09842 A31 2.10333 -0.00001 0.00005 0.00003 0.00008 2.10341 A32 2.08394 0.00002 -0.00001 0.00001 -0.00001 2.08393 A33 2.09586 0.00000 -0.00004 -0.00003 -0.00007 2.09579 A34 2.10308 -0.00001 0.00002 0.00001 0.00003 2.10312 A35 2.08417 0.00002 0.00001 0.00004 0.00005 2.08422 A36 2.09581 -0.00001 -0.00003 -0.00005 -0.00008 2.09573 A37 2.08287 0.00000 -0.00008 0.00003 -0.00006 2.08282 A38 2.10018 0.00000 0.00004 0.00000 0.00003 2.10021 A39 2.10013 0.00000 0.00004 -0.00002 0.00002 2.10015 A40 2.09883 0.00000 0.00024 0.00006 0.00030 2.09912 A41 2.10480 0.00000 -0.00017 -0.00023 -0.00040 2.10441 A42 2.07951 0.00000 -0.00007 0.00018 0.00011 2.07962 A43 2.09873 0.00001 0.00001 -0.00008 -0.00007 2.09866 A44 2.08542 0.00002 0.00020 -0.00022 -0.00003 2.08539 A45 2.09903 -0.00003 -0.00021 0.00031 0.00010 2.09913 A46 2.09851 0.00001 0.00007 -0.00010 -0.00003 2.09848 A47 2.08607 0.00001 0.00020 -0.00032 -0.00012 2.08595 A48 2.09861 -0.00002 -0.00027 0.00042 0.00014 2.09876 A49 2.10342 -0.00002 0.00004 -0.00011 -0.00008 2.10335 A50 2.08376 0.00002 -0.00001 0.00013 0.00012 2.08388 A51 2.09593 0.00000 -0.00003 -0.00001 -0.00005 2.09589 A52 2.10348 0.00000 0.00002 -0.00005 -0.00003 2.10345 A53 2.08369 0.00001 0.00001 0.00011 0.00012 2.08381 A54 2.09592 -0.00001 -0.00004 -0.00005 -0.00009 2.09583 A55 2.08260 0.00000 -0.00007 0.00018 0.00010 2.08270 A56 2.10050 0.00000 0.00002 -0.00009 -0.00007 2.10043 A57 2.10008 0.00000 0.00006 -0.00009 -0.00003 2.10005 A58 2.17341 0.00005 0.00000 0.00023 0.00023 2.17365 A59 2.14853 0.00009 0.00020 0.00048 0.00068 2.14921 A60 1.96124 -0.00014 -0.00020 -0.00071 -0.00092 1.96032 A61 1.98131 0.00000 -0.00007 -0.00057 -0.00064 1.98067 A62 1.83192 0.00003 0.00009 0.00024 0.00033 1.83225 A63 2.46996 -0.00003 -0.00002 0.00032 0.00030 2.47026 A64 1.97914 -0.00003 -0.00006 -0.00056 -0.00062 1.97852 A65 1.82641 0.00002 0.00011 0.00016 0.00026 1.82667 A66 2.47763 0.00000 -0.00005 0.00040 0.00036 2.47798 A67 2.31091 -0.00013 -0.00065 0.00022 -0.00043 2.31048 A68 2.09740 0.00014 0.00060 -0.00008 0.00052 2.09791 A69 1.87488 0.00000 0.00005 -0.00014 -0.00009 1.87479 A70 2.18906 -0.00001 0.00012 -0.00005 0.00007 2.18912 A71 1.88635 0.00001 -0.00006 0.00012 0.00006 1.88641 A72 2.20778 0.00000 -0.00006 -0.00007 -0.00012 2.20766 A73 2.33280 -0.00004 -0.00026 0.00042 0.00016 2.33297 A74 1.85325 0.00003 0.00014 -0.00030 -0.00016 1.85309 A75 2.09713 0.00001 0.00013 -0.00013 0.00000 2.09713 A76 2.15174 0.00016 0.00054 0.00032 0.00086 2.15260 A77 2.16303 -0.00008 -0.00041 0.00032 -0.00009 2.16294 A78 1.96841 -0.00008 -0.00013 -0.00064 -0.00077 1.96764 A79 2.01848 0.00001 0.00012 -0.00031 -0.00019 2.01830 A80 2.25686 -0.00003 -0.00018 0.00044 0.00026 2.25712 A81 2.00784 0.00002 0.00006 -0.00013 -0.00007 2.00777 A82 2.09014 -0.00002 -0.00006 0.00009 0.00002 2.09017 A83 2.15106 0.00001 0.00034 -0.00018 0.00016 2.15121 A84 2.04199 0.00001 -0.00028 0.00010 -0.00018 2.04180 A85 1.80465 0.00009 0.00017 0.00083 0.00100 1.80565 A86 1.79962 0.00006 0.00012 0.00085 0.00097 1.80059 A87 1.87997 0.00001 0.00000 -0.00006 -0.00005 1.87991 A88 2.20222 -0.00002 -0.00008 0.00009 0.00001 2.20223 A89 2.20100 0.00000 0.00007 -0.00003 0.00004 2.20104 A90 1.85116 0.00003 -0.00001 0.00028 0.00029 1.85144 A91 2.20484 -0.00001 -0.00024 -0.00006 -0.00026 2.20458 A92 2.22546 -0.00002 -0.00006 -0.00027 -0.00029 2.22516 A93 1.84569 0.00002 -0.00001 0.00011 0.00009 1.84578 A94 2.23002 0.00002 0.00025 -0.00008 0.00018 2.23020 A95 2.20747 -0.00004 -0.00025 -0.00002 -0.00027 2.20720 A96 1.93033 -0.00004 -0.00013 0.00038 0.00025 1.93058 A97 2.13882 0.00008 0.00057 -0.00034 0.00023 2.13904 A98 2.21403 -0.00003 -0.00044 -0.00004 -0.00047 2.21356 A99 3.13213 0.00001 0.00004 -0.00093 -0.00089 3.13124 A100 3.12310 0.00010 0.00054 0.00273 0.00326 3.12636 A101 3.14270 0.00001 0.00009 -0.00002 0.00007 3.14277 A102 3.14096 0.00001 0.00008 0.00004 0.00012 3.14107 D1 0.00187 0.00000 -0.00003 0.00031 0.00028 0.00215 D2 -3.10559 0.00002 0.00056 0.00027 0.00083 -3.10475 D3 3.14070 0.00000 -0.00023 0.00019 -0.00004 3.14065 D4 0.03324 0.00002 0.00036 0.00015 0.00051 0.03375 D5 -0.00870 -0.00002 -0.00001 -0.00010 -0.00011 -0.00880 D6 -3.13395 0.00001 0.00054 -0.00036 0.00018 -3.13377 D7 3.13557 -0.00002 0.00018 0.00002 0.00020 3.13577 D8 0.01032 0.00001 0.00073 -0.00025 0.00049 0.01080 D9 -2.98797 0.00002 -0.00061 0.00009 -0.00052 -2.98849 D10 0.15429 0.00002 -0.00097 -0.00059 -0.00156 0.15273 D11 0.15081 0.00002 -0.00081 -0.00003 -0.00084 0.14996 D12 -2.99012 0.00002 -0.00117 -0.00072 -0.00189 -2.99200 D13 0.00610 0.00001 -0.00014 -0.00018 -0.00033 0.00577 D14 -3.12535 -0.00001 -0.00088 0.00019 -0.00070 -3.12604 D15 3.11453 0.00000 -0.00070 -0.00016 -0.00086 3.11367 D16 -0.01691 -0.00003 -0.00144 0.00021 -0.00123 -0.01815 D17 0.00763 0.00002 0.00022 -0.00024 -0.00002 0.00762 D18 -3.12669 0.00001 -0.00035 -0.00023 -0.00058 -3.12727 D19 3.13265 0.00000 -0.00032 0.00003 -0.00030 3.13235 D20 -0.00167 -0.00001 -0.00090 0.00004 -0.00086 -0.00253 D21 -0.00721 -0.00001 0.00034 -0.00015 0.00019 -0.00702 D22 3.13668 -0.00002 -0.00009 0.00052 0.00043 3.13711 D23 3.12424 0.00001 0.00108 -0.00052 0.00056 3.12480 D24 -0.01506 0.00000 0.00065 0.00016 0.00080 -0.01426 D25 0.00043 -0.00001 -0.00038 0.00036 -0.00002 0.00041 D26 3.13972 0.00001 0.00005 -0.00032 -0.00026 3.13946 D27 3.13476 0.00000 0.00019 0.00035 0.00054 3.13530 D28 -0.00914 0.00002 0.00063 -0.00033 0.00030 -0.00884 D29 -0.60381 0.00001 -0.00332 0.00027 -0.00305 -0.60685 D30 2.53377 0.00000 -0.00528 0.00004 -0.00524 2.52854 D31 2.54015 -0.00001 -0.00377 0.00097 -0.00280 2.53735 D32 -0.60545 -0.00002 -0.00572 0.00074 -0.00499 -0.61044 D33 2.34146 0.00001 0.00186 0.00146 0.00332 2.34479 D34 -0.80894 0.00000 0.00226 0.00094 0.00320 -0.80574 D35 -0.79617 0.00001 0.00380 0.00168 0.00548 -0.79069 D36 2.33661 0.00001 0.00420 0.00117 0.00536 2.34197 D37 2.36884 0.00001 0.00355 -0.00205 0.00150 2.37034 D38 -0.78334 0.00002 0.00406 -0.00152 0.00254 -0.78080 D39 -0.77671 0.00001 0.00161 -0.00228 -0.00067 -0.77738 D40 2.35429 0.00001 0.00212 -0.00174 0.00038 2.35466 D41 3.13016 0.00000 0.00043 -0.00002 0.00041 3.13057 D42 -0.00832 0.00000 0.00067 -0.00039 0.00029 -0.00803 D43 -0.00274 0.00001 0.00004 0.00049 0.00053 -0.00221 D44 -3.14122 0.00001 0.00028 0.00012 0.00041 -3.14082 D45 3.13986 0.00000 -0.00036 0.00062 0.00026 3.14012 D46 -0.00349 0.00000 -0.00009 0.00013 0.00004 -0.00344 D47 -0.01044 0.00000 0.00003 0.00011 0.00014 -0.01030 D48 3.12940 0.00000 0.00031 -0.00038 -0.00007 3.12932 D49 0.01201 0.00000 -0.00007 -0.00068 -0.00076 0.01125 D50 3.14154 0.00000 -0.00029 -0.00011 -0.00040 3.14113 D51 -3.13272 -0.00001 -0.00032 -0.00031 -0.00063 -3.13335 D52 -0.00319 -0.00001 -0.00054 0.00026 -0.00028 -0.00347 D53 0.01452 0.00000 -0.00007 -0.00052 -0.00059 0.01393 D54 3.13950 -0.00001 -0.00029 -0.00021 -0.00050 3.13900 D55 -3.12530 0.00000 -0.00035 -0.00003 -0.00038 -3.12568 D56 -0.00033 -0.00001 -0.00057 0.00028 -0.00029 -0.00061 D57 -0.00800 0.00000 0.00003 0.00027 0.00030 -0.00770 D58 3.13618 0.00000 0.00005 0.00043 0.00048 3.13666 D59 -3.13745 0.00000 0.00025 -0.00030 -0.00005 -3.13749 D60 0.00673 0.00000 0.00027 -0.00014 0.00013 0.00686 D61 -0.00526 0.00000 0.00004 0.00033 0.00037 -0.00489 D62 3.13375 0.00000 0.00003 0.00016 0.00019 3.13394 D63 -3.13012 0.00001 0.00026 0.00001 0.00028 -3.12985 D64 0.00889 0.00000 0.00025 -0.00015 0.00010 0.00898 D65 3.12760 0.00001 0.00062 0.00093 0.00155 3.12915 D66 -0.01091 0.00001 0.00081 0.00049 0.00130 -0.00961 D67 -0.00355 0.00001 0.00012 0.00041 0.00053 -0.00302 D68 3.14112 0.00001 0.00031 -0.00003 0.00027 3.14140 D69 -3.14095 -0.00001 -0.00055 -0.00051 -0.00105 3.14119 D70 0.00125 0.00000 -0.00031 -0.00032 -0.00063 0.00062 D71 -0.00984 -0.00001 -0.00004 0.00002 -0.00002 -0.00985 D72 3.13236 0.00000 0.00020 0.00021 0.00040 3.13276 D73 0.01253 0.00000 -0.00009 -0.00053 -0.00062 0.01191 D74 3.14121 -0.00001 -0.00037 -0.00018 -0.00055 3.14066 D75 -3.13216 0.00000 -0.00029 -0.00008 -0.00037 -3.13253 D76 -0.00349 -0.00001 -0.00056 0.00026 -0.00029 -0.00378 D77 0.01442 0.00000 -0.00007 -0.00034 -0.00041 0.01402 D78 3.14135 0.00000 -0.00025 0.00010 -0.00015 3.14120 D79 -3.12777 -0.00001 -0.00030 -0.00053 -0.00083 -3.12860 D80 -0.00085 -0.00001 -0.00048 -0.00009 -0.00057 -0.00142 D81 -0.00802 0.00000 -0.00001 0.00021 0.00020 -0.00782 D82 3.13485 0.00000 -0.00007 0.00026 0.00019 3.13504 D83 -3.13660 0.00000 0.00027 -0.00014 0.00013 -3.13648 D84 0.00626 0.00000 0.00021 -0.00009 0.00012 0.00638 D85 -0.00546 0.00000 0.00009 0.00022 0.00031 -0.00514 D86 3.13486 0.00000 0.00015 0.00017 0.00032 3.13519 D87 -3.13228 0.00000 0.00027 -0.00022 0.00005 -3.13223 D88 0.00804 0.00000 0.00033 -0.00027 0.00006 0.00810 D89 -3.13921 0.00001 -0.00008 0.00018 0.00010 -3.13910 D90 0.00178 0.00001 0.00024 0.00080 0.00105 0.00283 D91 3.13760 -0.00002 -0.00033 0.00040 0.00007 3.13768 D92 0.05552 0.00001 0.00325 0.00133 0.00459 0.06010 D93 -0.00340 -0.00002 -0.00064 -0.00021 -0.00086 -0.00425 D94 -3.08548 0.00001 0.00293 0.00072 0.00366 -3.08183 D95 -3.14107 -0.00001 -0.00029 0.00115 0.00087 -3.14020 D96 -0.00257 -0.00001 -0.00065 0.00103 0.00038 -0.00218 D97 -0.00112 -0.00002 -0.00014 0.00065 0.00051 -0.00061 D98 3.13738 -0.00002 -0.00051 0.00053 0.00002 3.13741 D99 0.00053 0.00000 0.00026 -0.00114 -0.00088 -0.00035 D100 -3.13852 0.00001 0.00004 -0.00036 -0.00032 -3.13884 D101 0.00151 0.00001 -0.00016 -0.00042 -0.00058 0.00093 D102 -3.14158 0.00002 0.00446 -0.00075 0.00370 -3.13787 D103 3.14068 0.00000 0.00005 -0.00116 -0.00111 3.13957 D104 -0.00240 0.00001 0.00467 -0.00149 0.00317 0.00077 D105 0.00020 0.00003 0.00039 -0.00059 -0.00020 0.00000 D106 -3.13654 0.00002 0.00096 -0.00040 0.00056 -3.13598 D107 0.00340 0.00002 0.00074 -0.00047 0.00027 0.00367 D108 3.08455 -0.00001 -0.00291 -0.00140 -0.00431 3.08025 D109 3.14039 0.00002 0.00020 -0.00065 -0.00045 3.13993 D110 -0.06164 -0.00001 -0.00346 -0.00158 -0.00503 -0.06668 D111 -3.13418 -0.00001 -0.00479 -0.00317 -0.00796 3.14104 D112 0.00890 -0.00001 -0.00496 -0.00454 -0.00950 -0.00060 D113 0.00767 -0.00002 -0.00467 -0.00325 -0.00792 -0.00025 D114 -3.13243 -0.00002 -0.00484 -0.00462 -0.00946 3.14129 D115 -3.14130 0.00000 -0.00002 0.00019 0.00017 -3.14113 D116 0.00107 0.00000 -0.00047 -0.00029 -0.00076 0.00031 D117 0.00006 0.00001 -0.00013 0.00026 0.00013 0.00019 D118 -3.14075 0.00001 -0.00058 -0.00022 -0.00080 -3.14155 D119 3.14147 -0.00001 -0.00030 0.00032 0.00002 3.14149 D120 -0.00209 0.00000 0.00040 -0.00005 0.00035 -0.00174 D121 0.00008 -0.00001 -0.00021 0.00026 0.00005 0.00013 D122 3.13970 -0.00001 0.00050 -0.00011 0.00038 3.14008 D123 -0.00007 0.00000 0.00034 0.00023 0.00057 0.00050 D124 -3.14146 -0.00001 0.00006 0.00036 0.00041 -3.14105 D125 -3.14158 0.00000 -0.00024 0.00069 0.00045 -3.14113 D126 0.00021 0.00000 -0.00053 0.00082 0.00029 0.00051 D127 -0.00017 0.00000 0.00041 -0.00068 -0.00026 -0.00044 D128 3.14064 0.00000 0.00087 -0.00020 0.00067 3.14131 D129 3.14150 0.00000 -0.00018 -0.00021 -0.00039 3.14112 D130 -0.00087 0.00000 0.00027 0.00027 0.00054 -0.00032 D131 -3.14151 0.00000 0.00003 -0.00003 -0.00001 -3.14152 D132 -0.00025 0.00000 0.00014 -0.00016 -0.00002 -0.00028 D133 -0.00015 0.00000 0.00035 -0.00018 0.00017 0.00002 D134 3.14111 0.00000 0.00046 -0.00031 0.00015 3.14126 D135 -0.00018 0.00001 0.00046 -0.00067 -0.00022 -0.00040 D136 -3.13970 0.00000 -0.00029 -0.00028 -0.00056 -3.14026 D137 3.14158 0.00001 0.00022 -0.00057 -0.00035 3.14124 D138 0.00206 0.00000 -0.00053 -0.00017 -0.00070 0.00137 D139 -3.13942 -0.00003 -0.00065 -0.00093 -0.00158 -3.14100 D140 0.00083 -0.00002 -0.00049 0.00030 -0.00020 0.00063 D141 3.13871 0.00001 0.00058 0.00132 0.00191 3.14061 D142 -0.00142 0.00000 -0.00395 0.00165 -0.00230 -0.00372 D143 -0.00153 0.00001 0.00043 0.00008 0.00051 -0.00102 D144 3.14153 0.00000 -0.00411 0.00041 -0.00370 3.13783 D145 -3.14102 0.00000 -0.00020 -0.00017 -0.00037 -3.14139 D146 0.00057 0.00000 -0.00012 -0.00032 -0.00045 0.00013 D147 0.00024 0.00000 -0.00009 -0.00029 -0.00038 -0.00014 D148 -3.14135 0.00000 -0.00001 -0.00045 -0.00046 3.14137 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.078172 0.001800 NO RMS Displacement 0.011460 0.001200 NO Predicted change in Energy=-1.078380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470649 -0.189393 -0.048888 2 6 0 2.104147 0.926090 0.522054 3 6 0 2.286292 -1.199549 -0.587619 4 6 0 3.486103 1.033274 0.553416 5 1 0 1.524145 1.719001 0.982689 6 6 0 3.666236 -1.094575 -0.566263 7 1 0 1.814358 -2.063274 -1.038365 8 6 0 4.296621 0.025454 0.005119 9 1 0 3.945955 1.898591 1.013377 10 1 0 4.269253 -1.882013 -1.000610 11 7 0 5.701956 0.133970 0.030618 12 6 0 6.329158 1.406561 -0.106686 13 6 0 7.375209 1.775860 0.748239 14 6 0 5.915571 2.299496 -1.103949 15 6 0 7.994948 3.013901 0.603808 16 1 0 7.699743 1.089182 1.520739 17 6 0 6.530471 3.541393 -1.232151 18 1 0 5.114576 2.015392 -1.775998 19 6 0 7.574606 3.905268 -0.382419 20 1 0 8.803157 3.285954 1.273515 21 1 0 6.201176 4.220948 -2.010368 22 1 0 8.056178 4.870196 -0.489275 23 6 0 6.514637 -1.024731 0.201395 24 6 0 7.652738 -1.212216 -0.593109 25 6 0 6.193755 -1.983555 1.171077 26 6 0 8.454076 -2.336382 -0.415826 27 1 0 7.905788 -0.474227 -1.344707 28 6 0 6.991819 -3.112354 1.331416 29 1 0 5.319389 -1.840326 1.794454 30 6 0 8.127183 -3.294745 0.542622 31 1 0 9.331491 -2.468217 -1.039092 32 1 0 6.731011 -3.845643 2.086413 33 1 0 8.749667 -4.171985 0.674207 34 6 0 0.022813 -0.333246 -0.096918 35 6 0 -1.921271 -1.112055 -0.364926 36 6 0 -2.122636 0.182068 0.075596 37 6 0 -5.487636 -0.729027 -0.235933 38 6 0 -7.652469 -1.346560 -0.448472 39 6 0 -7.618117 -0.015195 0.005408 40 1 0 -8.545259 -1.916815 -0.643992 41 6 0 -4.059264 -0.606572 -0.193237 42 6 0 -8.617939 0.933628 0.328117 43 1 0 -8.256582 1.903286 0.658862 44 6 0 -9.986417 0.806835 0.283571 45 6 0 -10.811414 1.907244 0.657885 46 6 0 -10.646534 -0.385714 -0.123687 47 7 0 -11.471230 2.807104 0.963728 48 7 0 -11.167725 -1.363275 -0.457428 49 7 0 -0.617127 -1.445908 -0.476519 50 7 0 -3.426778 0.512508 0.187850 51 6 0 -6.336512 -1.787697 -0.597237 52 1 0 -6.027761 -2.766433 -0.930232 53 7 0 -0.856931 0.690054 0.253787 54 1 0 -0.605014 1.626566 0.522416 55 7 0 -3.182328 -1.627836 -0.539891 56 1 0 -3.433230 -2.552480 -0.851333 57 7 0 -6.274638 0.319908 0.120569 58 1 0 -5.895408 1.205567 0.423884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974660 0.0235956 0.0222080 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.8740653781 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.70D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000025 0.000115 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126240 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035804 -0.000010738 -0.000009175 2 6 -0.000295432 -0.000029091 -0.000041035 3 6 -0.000139259 -0.000004599 0.000020494 4 6 0.000240863 -0.000032450 -0.000015659 5 1 0.000015408 0.000010028 0.000007497 6 6 0.000076032 0.000031475 -0.000022986 7 1 0.000011024 -0.000028680 -0.000021631 8 6 -0.000243540 0.000053286 0.000078998 9 1 -0.000006201 0.000008647 0.000004966 10 1 -0.000003363 -0.000004418 -0.000011659 11 7 0.000334098 -0.000067468 -0.000008958 12 6 -0.000055685 0.000011732 -0.000008664 13 6 -0.000075591 -0.000062536 0.000026153 14 6 -0.000018234 -0.000111653 0.000008722 15 6 0.000098801 -0.000010158 0.000050313 16 1 0.000010325 0.000003044 0.000013969 17 6 -0.000058819 0.000068903 -0.000050439 18 1 -0.000003052 0.000010728 -0.000007749 19 6 0.000037760 0.000093139 -0.000016904 20 1 -0.000011938 -0.000002093 -0.000002701 21 1 0.000004708 -0.000005682 0.000010729 22 1 -0.000005860 -0.000007791 0.000005367 23 6 -0.000112978 0.000071582 -0.000035448 24 6 -0.000046932 0.000041702 -0.000013148 25 6 -0.000031469 0.000078547 -0.000002921 26 6 0.000068866 0.000042677 -0.000033663 27 1 0.000021416 -0.000005959 -0.000018667 28 6 -0.000030760 -0.000071730 0.000046063 29 1 0.000013963 -0.000027329 0.000017877 30 6 0.000052459 -0.000093204 0.000019209 31 1 -0.000009978 0.000003557 0.000002083 32 1 0.000002986 0.000006718 -0.000005571 33 1 -0.000005977 0.000007686 -0.000004648 34 6 -0.000108330 -0.000106225 0.000015838 35 6 0.000112286 0.000169413 0.000071041 36 6 -0.000117715 -0.000205414 -0.000072370 37 6 0.000141637 -0.000238654 -0.000113984 38 6 -0.000101181 0.000076576 0.000056189 39 6 -0.000064580 -0.000088687 -0.000077814 40 1 -0.000033483 -0.000007856 0.000004428 41 6 0.000246171 -0.000096236 0.000010144 42 6 0.000044168 0.000041188 -0.000006247 43 1 0.000008098 0.000012150 0.000010538 44 6 0.000009520 -0.000095949 -0.000029840 45 6 0.000182113 -0.000107544 -0.000053171 46 6 -0.000068744 0.000138850 0.000063137 47 7 -0.000122574 0.000101863 0.000044906 48 7 0.000028361 -0.000121453 -0.000047113 49 7 0.000153387 -0.000240972 -0.000166912 50 7 -0.000164928 0.000320168 0.000050774 51 6 0.000148800 0.000020243 0.000012896 52 1 0.000014432 -0.000010195 -0.000010459 53 7 -0.000088650 0.000032274 0.000043329 54 1 0.000024618 0.000137485 0.000049131 55 7 0.000019687 0.000079120 0.000036246 56 1 -0.000014509 -0.000092823 -0.000015956 57 7 -0.000047828 0.000232838 0.000112190 58 1 0.000001407 0.000081977 0.000032268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334098 RMS 0.000087818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293484 RMS 0.000059334 Search for a local minimum. Step number 42 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 40 41 42 DE= 1.14D-06 DEPred=-1.08D-06 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.55D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 Eigenvalues --- -0.03156 0.00001 0.00181 0.00519 0.00578 Eigenvalues --- 0.01367 0.01445 0.01536 0.01607 0.01788 Eigenvalues --- 0.01815 0.01830 0.01859 0.01874 0.01893 Eigenvalues --- 0.01901 0.01911 0.01923 0.01943 0.02036 Eigenvalues --- 0.02047 0.02057 0.02070 0.02081 0.02093 Eigenvalues --- 0.02096 0.02109 0.02116 0.02134 0.02136 Eigenvalues --- 0.02146 0.02147 0.02150 0.02152 0.02160 Eigenvalues --- 0.02171 0.02171 0.02173 0.02177 0.02181 Eigenvalues --- 0.02181 0.02189 0.02191 0.02191 0.02200 Eigenvalues --- 0.02201 0.02208 0.02381 0.02424 0.02429 Eigenvalues --- 0.02520 0.03635 0.04267 0.04906 0.04922 Eigenvalues --- 0.05727 0.08127 0.08777 0.09917 0.12414 Eigenvalues --- 0.15114 0.15879 0.15941 0.15976 0.15986 Eigenvalues --- 0.15989 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16017 Eigenvalues --- 0.16032 0.16083 0.17015 0.17713 0.20119 Eigenvalues --- 0.21569 0.21931 0.21993 0.22027 0.22186 Eigenvalues --- 0.22283 0.22915 0.23023 0.23205 0.23354 Eigenvalues --- 0.23575 0.24038 0.24141 0.24414 0.24589 Eigenvalues --- 0.24812 0.24975 0.25011 0.25018 0.25067 Eigenvalues --- 0.25521 0.25760 0.26771 0.27898 0.29628 Eigenvalues --- 0.31944 0.35008 0.35370 0.35439 0.35479 Eigenvalues --- 0.35483 0.35486 0.35548 0.35556 0.35585 Eigenvalues --- 0.35598 0.35609 0.35619 0.35631 0.35703 Eigenvalues --- 0.35717 0.35802 0.36146 0.36547 0.37191 Eigenvalues --- 0.39212 0.40061 0.40713 0.41152 0.41259 Eigenvalues --- 0.41449 0.41584 0.41849 0.41991 0.42123 Eigenvalues --- 0.42190 0.42245 0.42373 0.42655 0.43220 Eigenvalues --- 0.44152 0.44248 0.44827 0.45071 0.45628 Eigenvalues --- 0.45819 0.45847 0.45981 0.46121 0.46182 Eigenvalues --- 0.46357 0.46540 0.46646 0.46764 0.46796 Eigenvalues --- 0.47095 0.47113 0.48150 0.48278 0.49027 Eigenvalues --- 0.50517 0.51471 0.53168 0.53793 0.54623 Eigenvalues --- 0.56005 1.24054 1.30094 Eigenvalue 2 is 7.65D-06 Eigenvector: D38 D40 D32 D30 D37 1 0.34163 0.31926 -0.30035 -0.29620 0.27994 D31 D29 D39 D36 D111 1 -0.27781 -0.27367 0.25757 0.15587 0.15096 Use linear search instead of GDIIS. RFO step: Lambda=-3.15635338D-02 EMin=-3.15635189D-02 I= 1 Eig= -3.16D-02 Dot1= 2.94D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.94D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.40D-06. Quartic linear search produced a step of -0.66506. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03892739 RMS(Int)= 0.00032159 Iteration 2 RMS(Cart)= 0.00067661 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65343 -0.00007 -0.00030 0.01111 0.01081 2.66424 R2 2.65634 -0.00003 -0.00012 -0.00031 -0.00043 2.65591 R3 2.75098 -0.00021 -0.00044 0.01216 0.01172 2.76271 R4 2.62003 0.00017 0.00018 -0.00310 -0.00292 2.61711 R5 2.05041 0.00000 0.00003 -0.00257 -0.00254 2.04787 R6 2.61556 0.00008 0.00003 -0.00017 -0.00015 2.61541 R7 2.04572 0.00003 0.00004 0.00000 0.00003 2.04576 R8 2.65456 -0.00007 -0.00003 -0.00295 -0.00299 2.65157 R9 2.04562 0.00001 -0.00002 0.00030 0.00027 2.04590 R10 2.65796 0.00001 0.00003 0.00143 0.00146 2.65941 R11 2.04610 0.00001 -0.00003 -0.00049 -0.00052 2.04558 R12 2.66404 0.00018 0.00025 -0.01665 -0.01639 2.64765 R13 2.69359 -0.00005 -0.00005 0.00812 0.00807 2.70166 R14 2.69391 -0.00009 -0.00026 0.00851 0.00825 2.70215 R15 2.64663 0.00001 -0.00005 -0.00388 -0.00392 2.64270 R16 2.64759 -0.00001 -0.00007 -0.00572 -0.00579 2.64180 R17 2.63051 0.00007 0.00000 0.00079 0.00078 2.63129 R18 2.04720 0.00001 0.00001 0.00062 0.00063 2.04783 R19 2.62994 0.00008 0.00003 0.00125 0.00127 2.63122 R20 2.04751 0.00001 -0.00001 0.00116 0.00115 2.04866 R21 2.63470 0.00009 0.00006 0.00012 0.00018 2.63488 R22 2.04905 -0.00001 -0.00003 -0.00012 -0.00014 2.04890 R23 2.63525 0.00008 0.00002 -0.00088 -0.00086 2.63439 R24 2.04916 -0.00001 -0.00003 -0.00008 -0.00011 2.04905 R25 2.04790 -0.00001 -0.00003 0.00033 0.00031 2.04821 R26 2.64674 0.00003 -0.00002 -0.00081 -0.00084 2.64590 R27 2.64737 0.00004 0.00006 -0.00456 -0.00451 2.64286 R28 2.63027 0.00005 -0.00005 0.00203 0.00198 2.63224 R29 2.04716 0.00001 0.00001 0.00002 0.00004 2.04720 R30 2.62991 0.00008 0.00005 -0.00123 -0.00118 2.62874 R31 2.04722 0.00000 -0.00002 0.00061 0.00059 2.04781 R32 2.63476 0.00008 0.00001 -0.00026 -0.00025 2.63451 R33 2.04902 -0.00001 -0.00002 -0.00020 -0.00022 2.04880 R34 2.63514 0.00006 0.00001 -0.00100 -0.00100 2.63415 R35 2.04907 -0.00001 -0.00002 -0.00017 -0.00018 2.04889 R36 2.04785 -0.00001 -0.00003 0.00027 0.00024 2.04809 R37 2.52944 -0.00007 -0.00006 0.00451 0.00447 2.53391 R38 2.63485 0.00009 -0.00011 0.01042 0.01035 2.64521 R39 2.61122 0.00004 0.00016 -0.00649 -0.00638 2.60484 R40 2.55267 -0.00001 0.00009 -0.00823 -0.00818 2.54449 R41 2.59582 -0.00018 -0.00020 0.01241 0.01220 2.60802 R42 2.55118 0.00001 0.00000 0.00093 0.00093 2.55212 R43 2.59919 -0.00014 -0.00011 0.00704 0.00694 2.60613 R44 2.71033 -0.00014 -0.00024 0.00457 0.00433 2.71467 R45 2.65364 -0.00008 -0.00018 -0.00066 -0.00084 2.65280 R46 2.56803 0.00026 0.00029 0.00466 0.00495 2.57298 R47 2.65889 -0.00005 0.00000 -0.00570 -0.00570 2.65319 R48 2.03573 0.00003 -0.00004 0.00533 0.00529 2.04102 R49 2.63783 0.00008 0.00003 0.00093 0.00096 2.63879 R50 2.67518 -0.00008 -0.00002 -0.00785 -0.00788 2.66730 R51 2.62563 0.00006 -0.00003 -0.00464 -0.00467 2.62096 R52 2.53365 -0.00002 0.00009 0.01217 0.01227 2.54592 R53 2.62676 -0.00007 -0.00031 -0.00639 -0.00669 2.62008 R54 2.05295 0.00002 -0.00002 0.00204 0.00202 2.05496 R55 2.59849 -0.00002 0.00006 -0.01047 -0.01042 2.58807 R56 2.69353 -0.00004 -0.00008 0.00022 0.00014 2.69367 R57 2.68832 0.00000 -0.00003 0.00154 0.00151 2.68983 R58 2.18641 0.00016 0.00013 0.00340 0.00353 2.18994 R59 2.18641 0.00010 0.00006 0.00444 0.00450 2.19091 R60 2.03892 0.00002 0.00002 -0.00111 -0.00109 2.03783 R61 1.90167 0.00015 0.00033 -0.01693 -0.01661 1.88506 R62 1.90377 0.00009 0.00010 -0.00283 -0.00273 1.90104 R63 1.90872 0.00008 0.00008 -0.00232 -0.00224 1.90649 A1 2.05437 0.00007 0.00025 -0.00548 -0.00522 2.04915 A2 2.14198 -0.00009 -0.00022 -0.00862 -0.00884 2.13314 A3 2.08683 0.00003 -0.00003 0.01410 0.01406 2.10089 A4 2.11801 -0.00003 -0.00016 0.00460 0.00443 2.12244 A5 2.10830 0.00004 0.00008 -0.01205 -0.01198 2.09632 A6 2.05637 0.00000 0.00010 0.00773 0.00781 2.06418 A7 2.11542 -0.00004 -0.00005 -0.00128 -0.00134 2.11407 A8 2.07143 0.00005 -0.00021 0.01113 0.01090 2.08234 A9 2.09622 -0.00001 0.00026 -0.00971 -0.00946 2.08675 A10 2.10694 -0.00002 0.00000 -0.00098 -0.00099 2.10595 A11 2.08844 0.00000 0.00000 0.00039 0.00038 2.08882 A12 2.08777 0.00002 -0.00001 0.00054 0.00053 2.08829 A13 2.11006 0.00000 -0.00009 0.00521 0.00512 2.11517 A14 2.08738 -0.00001 0.00002 -0.00389 -0.00387 2.08351 A15 2.08573 0.00001 0.00007 -0.00133 -0.00125 2.08447 A16 2.06153 0.00002 0.00005 -0.00199 -0.00195 2.05958 A17 2.10935 -0.00003 -0.00019 -0.00148 -0.00167 2.10768 A18 2.11230 0.00001 0.00014 0.00347 0.00360 2.11590 A19 2.10091 -0.00013 -0.00030 0.00626 0.00595 2.10686 A20 2.10354 0.00007 0.00051 0.00974 0.01025 2.11379 A21 2.07873 0.00006 -0.00020 -0.01598 -0.01618 2.06254 A22 2.10049 0.00000 -0.00021 -0.00106 -0.00128 2.09921 A23 2.10330 -0.00003 0.00011 -0.00239 -0.00229 2.10100 A24 2.07937 0.00003 0.00010 0.00337 0.00345 2.08282 A25 2.09868 0.00000 -0.00002 -0.00070 -0.00074 2.09795 A26 2.08506 0.00001 -0.00013 0.00161 0.00148 2.08654 A27 2.09944 -0.00001 0.00015 -0.00089 -0.00074 2.09870 A28 2.09887 0.00000 -0.00005 -0.00051 -0.00057 2.09830 A29 2.08589 0.00001 -0.00004 0.00105 0.00100 2.08690 A30 2.09842 -0.00001 0.00010 -0.00056 -0.00047 2.09795 A31 2.10341 -0.00001 -0.00005 -0.00198 -0.00206 2.10134 A32 2.08393 0.00000 0.00000 0.00266 0.00265 2.08658 A33 2.09579 0.00001 0.00005 -0.00057 -0.00053 2.09526 A34 2.10312 -0.00001 -0.00002 -0.00175 -0.00179 2.10133 A35 2.08422 0.00001 -0.00003 0.00341 0.00338 2.08760 A36 2.09573 0.00000 0.00005 -0.00156 -0.00151 2.09422 A37 2.08282 -0.00001 0.00004 0.00177 0.00179 2.08461 A38 2.10021 0.00001 -0.00002 -0.00054 -0.00056 2.09966 A39 2.10015 0.00001 -0.00001 -0.00124 -0.00124 2.09891 A40 2.09912 -0.00003 -0.00020 -0.00228 -0.00247 2.09665 A41 2.10441 0.00004 0.00026 -0.00047 -0.00020 2.10421 A42 2.07962 -0.00001 -0.00007 0.00271 0.00262 2.08224 A43 2.09866 0.00001 0.00005 -0.00072 -0.00069 2.09797 A44 2.08539 0.00002 0.00002 0.00034 0.00036 2.08575 A45 2.09913 -0.00003 -0.00007 0.00040 0.00033 2.09946 A46 2.09848 0.00001 0.00002 -0.00059 -0.00058 2.09790 A47 2.08595 0.00003 0.00008 0.00020 0.00028 2.08623 A48 2.09876 -0.00004 -0.00009 0.00039 0.00030 2.09906 A49 2.10335 0.00001 0.00005 -0.00310 -0.00307 2.10027 A50 2.08388 -0.00001 -0.00008 0.00423 0.00414 2.08802 A51 2.09589 0.00000 0.00003 -0.00103 -0.00100 2.09488 A52 2.10345 0.00000 0.00002 -0.00082 -0.00081 2.10263 A53 2.08381 0.00000 -0.00008 0.00274 0.00265 2.08646 A54 2.09583 0.00000 0.00006 -0.00181 -0.00176 2.09407 A55 2.08270 -0.00002 -0.00007 0.00269 0.00261 2.08532 A56 2.10043 0.00001 0.00005 -0.00115 -0.00110 2.09934 A57 2.10005 0.00001 0.00002 -0.00155 -0.00152 2.09853 A58 2.17365 -0.00008 -0.00016 0.01264 0.01246 2.18611 A59 2.14921 -0.00014 -0.00045 -0.00453 -0.00500 2.14422 A60 1.96032 0.00021 0.00061 -0.00811 -0.00746 1.95286 A61 1.98067 0.00021 0.00042 -0.00165 -0.00127 1.97941 A62 1.83225 -0.00008 -0.00022 0.00471 0.00446 1.83671 A63 2.47026 -0.00013 -0.00020 -0.00306 -0.00319 2.46707 A64 1.97852 0.00019 0.00042 -0.00672 -0.00633 1.97219 A65 1.82667 -0.00007 -0.00018 0.00490 0.00472 1.83139 A66 2.47798 -0.00011 -0.00024 0.00182 0.00162 2.47961 A67 2.31048 -0.00009 0.00029 -0.00374 -0.00345 2.30704 A68 2.09791 0.00005 -0.00034 0.00459 0.00425 2.10217 A69 1.87479 0.00004 0.00006 -0.00085 -0.00081 1.87398 A70 2.18912 -0.00002 -0.00004 -0.00603 -0.00609 2.18303 A71 1.88641 0.00001 -0.00004 0.00059 0.00050 1.88691 A72 2.20766 0.00001 0.00008 0.00544 0.00550 2.21316 A73 2.33297 -0.00011 -0.00011 -0.00957 -0.00967 2.32329 A74 1.85309 0.00007 0.00011 0.00282 0.00290 1.85599 A75 2.09713 0.00004 0.00000 0.00675 0.00675 2.10388 A76 2.15260 -0.00008 -0.00057 0.00711 0.00655 2.15915 A77 2.16294 -0.00014 0.00006 0.00093 0.00101 2.16395 A78 1.96764 0.00022 0.00051 -0.00804 -0.00756 1.96009 A79 2.01830 0.00008 0.00012 0.00108 0.00120 2.01950 A80 2.25712 -0.00016 -0.00017 -0.01652 -0.01670 2.24042 A81 2.00777 0.00008 0.00005 0.01544 0.01549 2.02326 A82 2.09017 -0.00001 -0.00002 0.00171 0.00169 2.09186 A83 2.15121 -0.00003 -0.00010 -0.00869 -0.00880 2.14242 A84 2.04180 0.00003 0.00012 0.00698 0.00710 2.04890 A85 1.80565 -0.00027 -0.00066 0.00876 0.00806 1.81372 A86 1.80059 -0.00029 -0.00064 0.00878 0.00810 1.80869 A87 1.87991 0.00000 0.00004 -0.00107 -0.00105 1.87887 A88 2.20223 -0.00001 -0.00001 -0.00335 -0.00335 2.19888 A89 2.20104 0.00001 -0.00003 0.00442 0.00440 2.20544 A90 1.85144 -0.00008 -0.00019 -0.00386 -0.00413 1.84731 A91 2.20458 0.00005 0.00018 -0.00390 -0.00386 2.20072 A92 2.22516 0.00003 0.00020 0.00924 0.00932 2.23448 A93 1.84578 -0.00003 -0.00006 0.00129 0.00119 1.84697 A94 2.23020 0.00001 -0.00012 0.00261 0.00252 2.23271 A95 2.20720 0.00002 0.00018 -0.00391 -0.00371 2.20350 A96 1.93058 -0.00012 -0.00016 -0.00150 -0.00168 1.92890 A97 2.13904 0.00009 -0.00015 -0.00192 -0.00207 2.13697 A98 2.21356 0.00003 0.00031 0.00341 0.00373 2.21729 A99 3.13124 0.00008 0.00059 0.01357 0.01417 3.14540 A100 3.12636 -0.00018 -0.00217 -0.02982 -0.03199 3.09437 A101 3.14277 0.00001 -0.00005 0.00543 0.00538 3.14816 A102 3.14107 0.00001 -0.00008 0.00265 0.00257 3.14365 D1 0.00215 -0.00001 -0.00018 0.00186 0.00165 0.00380 D2 -3.10475 0.00000 -0.00055 -0.00834 -0.00884 -3.11360 D3 3.14065 0.00000 0.00003 0.00094 0.00094 3.14159 D4 0.03375 0.00000 -0.00034 -0.00926 -0.00956 0.02420 D5 -0.00880 -0.00001 0.00007 0.00553 0.00561 -0.00319 D6 -3.13377 0.00001 -0.00012 -0.00397 -0.00415 -3.13792 D7 3.13577 -0.00001 -0.00013 0.00646 0.00636 -3.14106 D8 0.01080 0.00000 -0.00032 -0.00304 -0.00340 0.00740 D9 -2.98849 0.00000 0.00034 -0.00387 -0.00354 -2.99202 D10 0.15273 0.00001 0.00104 -0.00427 -0.00321 0.14952 D11 0.14996 0.00001 0.00056 -0.00484 -0.00431 0.14566 D12 -2.99200 0.00002 0.00125 -0.00524 -0.00398 -2.99599 D13 0.00577 0.00001 0.00022 -0.00687 -0.00666 -0.00088 D14 -3.12604 0.00000 0.00046 0.00009 0.00055 -3.12550 D15 3.11367 0.00001 0.00057 0.00265 0.00327 3.11694 D16 -0.01815 0.00000 0.00082 0.00961 0.01047 -0.00767 D17 0.00762 0.00001 0.00001 -0.00792 -0.00792 -0.00031 D18 -3.12727 0.00001 0.00038 -0.00687 -0.00648 -3.13375 D19 3.13235 0.00000 0.00020 0.00191 0.00205 3.13441 D20 -0.00253 0.00000 0.00057 0.00296 0.00349 0.00096 D21 -0.00702 0.00000 -0.00013 0.00447 0.00436 -0.00266 D22 3.13711 -0.00002 -0.00029 0.00895 0.00866 -3.13742 D23 3.12480 0.00001 -0.00037 -0.00250 -0.00284 3.12195 D24 -0.01426 -0.00001 -0.00053 0.00199 0.00146 -0.01280 D25 0.00041 -0.00001 0.00001 0.00285 0.00285 0.00327 D26 3.13946 0.00001 0.00017 -0.00165 -0.00148 3.13799 D27 3.13530 -0.00001 -0.00036 0.00179 0.00140 3.13670 D28 -0.00884 0.00001 -0.00020 -0.00271 -0.00293 -0.01176 D29 -0.60685 0.00002 0.00203 -0.00571 -0.00371 -0.61056 D30 2.52854 0.00001 0.00348 -0.00175 0.00176 2.53030 D31 2.53735 -0.00001 0.00186 -0.00109 0.00074 2.53809 D32 -0.61044 -0.00001 0.00332 0.00288 0.00621 -0.60423 D33 2.34479 -0.00001 -0.00221 0.00122 -0.00102 2.34377 D34 -0.80574 0.00000 -0.00213 -0.00893 -0.01107 -0.81681 D35 -0.79069 -0.00001 -0.00365 -0.00278 -0.00642 -0.79711 D36 2.34197 0.00000 -0.00357 -0.01293 -0.01647 2.32550 D37 2.37034 0.00000 -0.00100 -0.00331 -0.00429 2.36605 D38 -0.78080 -0.00001 -0.00169 -0.00737 -0.00905 -0.78985 D39 -0.77738 0.00000 0.00044 0.00069 0.00112 -0.77626 D40 2.35466 -0.00001 -0.00025 -0.00337 -0.00363 2.35103 D41 3.13057 0.00000 -0.00027 0.00069 0.00041 3.13099 D42 -0.00803 0.00000 -0.00019 -0.00499 -0.00518 -0.01321 D43 -0.00221 -0.00001 -0.00035 0.01073 0.01039 0.00818 D44 -3.14082 0.00000 -0.00027 0.00505 0.00479 -3.13602 D45 3.14012 -0.00001 -0.00017 0.01229 0.01213 -3.13093 D46 -0.00344 0.00000 -0.00003 0.00523 0.00520 0.00176 D47 -0.01030 -0.00001 -0.00009 0.00225 0.00215 -0.00815 D48 3.12932 0.00000 0.00005 -0.00482 -0.00478 3.12455 D49 0.01125 0.00002 0.00050 -0.01487 -0.01436 -0.00311 D50 3.14113 0.00000 0.00027 -0.00420 -0.00392 3.13721 D51 -3.13335 0.00001 0.00042 -0.00915 -0.00872 3.14111 D52 -0.00347 0.00000 0.00019 0.00153 0.00172 -0.00175 D53 0.01393 0.00001 0.00039 -0.01129 -0.01090 0.00304 D54 3.13900 0.00001 0.00033 -0.00456 -0.00422 3.13478 D55 -3.12568 0.00000 0.00025 -0.00417 -0.00392 -3.12960 D56 -0.00061 0.00000 0.00019 0.00256 0.00275 0.00214 D57 -0.00770 -0.00001 -0.00020 0.00584 0.00563 -0.00206 D58 3.13666 -0.00001 -0.00032 0.00878 0.00846 -3.13807 D59 -3.13749 0.00000 0.00003 -0.00493 -0.00488 3.14081 D60 0.00686 0.00000 -0.00009 -0.00199 -0.00206 0.00480 D61 -0.00489 -0.00001 -0.00025 0.00724 0.00699 0.00210 D62 3.13394 -0.00001 -0.00013 0.00430 0.00417 3.13811 D63 -3.12985 0.00000 -0.00018 0.00042 0.00024 -3.12960 D64 0.00898 0.00000 -0.00006 -0.00252 -0.00258 0.00641 D65 3.12915 -0.00002 -0.00103 0.00812 0.00709 3.13625 D66 -0.00961 -0.00001 -0.00086 0.00078 -0.00008 -0.00969 D67 -0.00302 0.00000 -0.00035 0.01214 0.01180 0.00878 D68 3.14140 0.00000 -0.00018 0.00480 0.00463 -3.13716 D69 3.14119 0.00001 0.00070 0.00362 0.00434 -3.13766 D70 0.00062 0.00001 0.00042 0.00256 0.00299 0.00360 D71 -0.00985 -0.00001 0.00001 -0.00042 -0.00040 -0.01026 D72 3.13276 -0.00001 -0.00027 -0.00148 -0.00175 3.13101 D73 0.01191 0.00001 0.00041 -0.01429 -0.01386 -0.00195 D74 3.14066 0.00000 0.00037 -0.00585 -0.00546 3.13520 D75 -3.13253 0.00000 0.00024 -0.00689 -0.00664 -3.13917 D76 -0.00378 0.00000 0.00020 0.00155 0.00176 -0.00202 D77 0.01402 0.00001 0.00027 -0.00935 -0.00909 0.00493 D78 3.14120 0.00000 0.00010 -0.00077 -0.00067 3.14054 D79 -3.12860 0.00001 0.00055 -0.00828 -0.00773 -3.13633 D80 -0.00142 0.00000 0.00038 0.00030 0.00069 -0.00073 D81 -0.00782 -0.00001 -0.00013 0.00449 0.00436 -0.00346 D82 3.13504 -0.00001 -0.00013 0.00694 0.00681 -3.14133 D83 -3.13648 0.00000 -0.00008 -0.00405 -0.00411 -3.14059 D84 0.00638 0.00000 -0.00008 -0.00159 -0.00166 0.00472 D85 -0.00514 0.00000 -0.00021 0.00733 0.00712 0.00197 D86 3.13519 0.00000 -0.00021 0.00488 0.00466 3.13985 D87 -3.13223 0.00001 -0.00003 -0.00135 -0.00138 -3.13361 D88 0.00810 0.00000 -0.00004 -0.00380 -0.00383 0.00427 D89 -3.13910 -0.00001 -0.00007 0.00162 0.00156 -3.13755 D90 0.00283 -0.00002 -0.00070 0.00198 0.00126 0.00409 D91 3.13768 -0.00001 -0.00005 0.00810 0.00798 -3.13753 D92 0.06010 0.00000 -0.00305 -0.01601 -0.01896 0.04114 D93 -0.00425 0.00000 0.00057 0.00775 0.00827 0.00402 D94 -3.08183 0.00001 -0.00243 -0.01636 -0.01867 -3.10049 D95 -3.14020 -0.00003 -0.00058 0.01418 0.01359 -3.12661 D96 -0.00218 -0.00003 -0.00025 0.01621 0.01594 0.01375 D97 -0.00061 -0.00003 -0.00034 0.01368 0.01335 0.01274 D98 3.13741 -0.00003 -0.00002 0.01571 0.01569 -3.13009 D99 -0.00035 0.00003 0.00058 -0.01141 -0.01080 -0.01115 D100 -3.13884 0.00003 0.00021 -0.01065 -0.01043 3.13391 D101 0.00093 0.00002 0.00039 -0.01653 -0.01626 -0.01533 D102 -3.13787 0.00001 -0.00246 -0.01310 -0.01564 3.12967 D103 3.13957 0.00002 0.00074 -0.01726 -0.01661 3.12296 D104 0.00077 0.00001 -0.00211 -0.01383 -0.01599 -0.01522 D105 0.00000 0.00003 0.00013 -0.00441 -0.00430 -0.00430 D106 -3.13598 0.00003 -0.00038 -0.00759 -0.00798 3.13923 D107 0.00367 0.00002 -0.00018 -0.01365 -0.01382 -0.01015 D108 3.08025 0.00001 0.00287 0.01018 0.01316 3.09341 D109 3.13993 0.00002 0.00030 -0.01065 -0.01034 3.12960 D110 -0.06668 0.00001 0.00335 0.01318 0.01664 -0.05003 D111 3.14104 0.00001 0.00530 0.01796 0.02327 -3.11887 D112 -0.00060 0.00003 0.00632 0.01784 0.02415 0.02355 D113 -0.00025 0.00001 0.00527 0.01378 0.01906 0.01881 D114 3.14129 0.00003 0.00629 0.01366 0.01993 -3.12196 D115 -3.14113 0.00000 -0.00011 0.00308 0.00296 -3.13817 D116 0.00031 0.00000 0.00051 0.00090 0.00143 0.00174 D117 0.00019 0.00000 -0.00009 0.00686 0.00677 0.00696 D118 -3.14155 0.00000 0.00053 0.00468 0.00524 -3.13632 D119 3.14149 -0.00001 -0.00001 0.00610 0.00608 -3.13562 D120 -0.00174 0.00000 -0.00023 0.00060 0.00040 -0.00134 D121 0.00013 -0.00001 -0.00004 0.00286 0.00281 0.00294 D122 3.14008 0.00000 -0.00025 -0.00263 -0.00287 3.13721 D123 0.00050 0.00000 -0.00038 -0.00520 -0.00550 -0.00500 D124 -3.14105 -0.00001 -0.00028 0.00166 0.00144 -3.13960 D125 -3.14113 -0.00001 -0.00030 0.00844 0.00817 -3.13296 D126 0.00051 -0.00002 -0.00019 0.01530 0.01511 0.01562 D127 -0.00044 0.00001 0.00018 -0.01383 -0.01364 -0.01408 D128 3.14131 0.00001 -0.00044 -0.01165 -0.01210 3.12921 D129 3.14112 0.00000 0.00026 0.00000 0.00033 3.14145 D130 -0.00032 0.00000 -0.00036 0.00218 0.00187 0.00155 D131 -3.14152 0.00000 0.00001 0.00619 0.00619 -3.13533 D132 -0.00028 0.00000 0.00002 0.00404 0.00407 0.00379 D133 0.00002 0.00001 -0.00011 -0.00143 -0.00155 -0.00153 D134 3.14126 0.00001 -0.00010 -0.00357 -0.00367 3.13759 D135 -0.00040 0.00002 0.00014 -0.01129 -0.01114 -0.01154 D136 -3.14026 0.00001 0.00037 -0.00550 -0.00513 3.13779 D137 3.14124 0.00002 0.00023 -0.00555 -0.00526 3.13598 D138 0.00137 0.00000 0.00046 0.00024 0.00075 0.00212 D139 -3.14100 0.00000 0.00105 -0.00698 -0.00596 3.13623 D140 0.00063 -0.00001 0.00013 -0.00687 -0.00674 -0.00611 D141 3.14061 -0.00002 -0.00127 0.01545 0.01416 -3.12841 D142 -0.00372 -0.00001 0.00153 0.01209 0.01357 0.00985 D143 -0.00102 -0.00001 -0.00034 0.01534 0.01495 0.01393 D144 3.13783 0.00000 0.00246 0.01198 0.01436 -3.13100 D145 -3.14139 0.00000 0.00024 0.00127 0.00152 -3.13987 D146 0.00013 0.00001 0.00030 -0.00142 -0.00112 -0.00100 D147 -0.00014 0.00000 0.00025 -0.00087 -0.00062 -0.00075 D148 3.14137 0.00001 0.00031 -0.00356 -0.00325 3.13812 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.163939 0.001800 NO RMS Displacement 0.039036 0.001200 NO Predicted change in Energy=-2.503278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472549 -0.207696 -0.085804 2 6 0 2.105640 0.912731 0.489987 3 6 0 2.296818 -1.214805 -0.616460 4 6 0 3.485353 1.025588 0.530567 5 1 0 1.512723 1.702934 0.935417 6 6 0 3.675934 -1.105374 -0.576868 7 1 0 1.843037 -2.087254 -1.069088 8 6 0 4.301801 0.017672 -0.004546 9 1 0 3.938913 1.892696 0.993733 10 1 0 4.283613 -1.894634 -1.000594 11 7 0 5.697868 0.127376 0.039843 12 6 0 6.334979 1.400054 -0.095423 13 6 0 7.367501 1.767509 0.773234 14 6 0 5.948158 2.279988 -1.110527 15 6 0 7.995503 3.002233 0.632177 16 1 0 7.673642 1.085879 1.558081 17 6 0 6.579524 3.513452 -1.247159 18 1 0 5.158993 1.992358 -1.795922 19 6 0 7.604520 3.881454 -0.376895 20 1 0 8.792072 3.278047 1.314060 21 1 0 6.275887 4.185615 -2.041974 22 1 0 8.096642 4.840824 -0.487309 23 6 0 6.524146 -1.025352 0.221913 24 6 0 7.670227 -1.199669 -0.563282 25 6 0 6.208609 -1.980123 1.193903 26 6 0 8.479723 -2.318776 -0.382876 27 1 0 7.919986 -0.459981 -1.314337 28 6 0 7.020304 -3.096363 1.367764 29 1 0 5.327882 -1.843867 1.810392 30 6 0 8.157647 -3.272735 0.581387 31 1 0 9.361747 -2.447524 -1.000048 32 1 0 6.766245 -3.829420 2.125143 33 1 0 8.788249 -4.143039 0.721184 34 6 0 0.017506 -0.340639 -0.135853 35 6 0 -1.942284 -1.092759 -0.406255 36 6 0 -2.125845 0.195535 0.048329 37 6 0 -5.512453 -0.696748 -0.247273 38 6 0 -7.679763 -1.309015 -0.440210 39 6 0 -7.638651 0.016950 0.019527 40 1 0 -8.581367 -1.874643 -0.623812 41 6 0 -4.080870 -0.580805 -0.219429 42 6 0 -8.640282 0.953701 0.353446 43 1 0 -8.284815 1.927560 0.681728 44 6 0 -9.999995 0.794540 0.314568 45 6 0 -10.851772 1.872943 0.693213 46 6 0 -10.621927 -0.418001 -0.096528 47 7 0 -11.547103 2.745291 1.007059 48 7 0 -11.078795 -1.425838 -0.442502 49 7 0 -0.646461 -1.441480 -0.517001 50 7 0 -3.428202 0.530250 0.173814 51 6 0 -6.365847 -1.755816 -0.594764 52 1 0 -6.058249 -2.735855 -0.923088 53 7 0 -0.852503 0.696907 0.219074 54 1 0 -0.586707 1.615981 0.501429 55 7 0 -3.213691 -1.595775 -0.593833 56 1 0 -3.474627 -2.507824 -0.928624 57 7 0 -6.297024 0.355348 0.115215 58 1 0 -5.913006 1.239555 0.412746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998781 0.0234964 0.0221474 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3335.6972143540 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.48D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000094 -0.000087 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000108 -0.000099 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61021291 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502526 0.002443482 0.001308130 2 6 -0.003812366 -0.003240651 -0.002687991 3 6 -0.000918370 -0.000389741 0.000881924 4 6 -0.001045767 0.001085773 0.000900597 5 1 0.000557226 0.001000285 0.000921358 6 6 0.001065861 0.000134776 -0.000249774 7 1 -0.001016826 0.000361271 -0.000036967 8 6 -0.003748481 -0.001995520 -0.000288974 9 1 -0.000058946 0.000050259 -0.000133865 10 1 0.000308092 -0.000109635 -0.000111415 11 7 0.009232836 0.000412211 0.000280580 12 6 -0.002067395 -0.003205919 0.000255369 13 6 0.000752617 0.001140689 0.001922874 14 6 -0.000520898 0.001503325 -0.002168438 15 6 0.000261018 -0.000640723 -0.000790841 16 1 -0.000180392 0.000142596 -0.000156396 17 6 -0.000660403 0.000086086 0.000624690 18 1 0.000223239 0.000065622 0.000312932 19 6 0.000475628 0.000560302 -0.000026629 20 1 -0.000110256 -0.000116395 0.000145363 21 1 -0.000148663 -0.000221915 -0.000092921 22 1 -0.000051672 -0.000041956 0.000092129 23 6 -0.001910376 0.002373482 -0.001325291 24 6 0.000364385 -0.001284851 -0.000976236 25 6 -0.001055288 -0.000400802 0.001167590 26 6 -0.000491777 0.001183182 0.000860417 27 1 -0.000014839 -0.000126797 -0.000034440 28 6 -0.000112125 -0.000902721 -0.000389136 29 1 0.000147152 -0.000005514 -0.000047480 30 6 0.000775673 -0.000660779 0.000102526 31 1 -0.000109399 0.000247671 -0.000194489 32 1 -0.000113486 0.000159978 0.000158405 33 1 -0.000046045 -0.000001066 -0.000065437 34 6 -0.001755609 0.000233205 -0.000169090 35 6 -0.003327194 -0.002447179 -0.001090994 36 6 -0.002460394 0.002153731 0.000202793 37 6 0.001060859 0.001471595 0.000521976 38 6 -0.001171196 -0.004239136 0.000396319 39 6 0.001487407 -0.000058628 -0.001559143 40 1 0.002772315 0.000489749 0.000174217 41 6 0.004241831 0.006154288 0.001173454 42 6 0.003818204 0.001910880 0.000270537 43 1 -0.001185720 -0.000470429 -0.000003555 44 6 -0.005648115 0.001078875 0.000197074 45 6 -0.003662264 0.002000360 0.001334019 46 6 -0.001821534 -0.004077553 -0.001579186 47 7 0.002894899 -0.002760650 -0.001274845 48 7 0.000801269 0.005319184 0.001952819 49 7 0.007408980 -0.000792435 -0.001678816 50 7 -0.004968529 -0.000439013 -0.000285547 51 6 0.000254310 0.000927575 -0.000744432 52 1 -0.000260996 -0.000418139 -0.000328814 53 7 -0.002712195 -0.012070333 -0.002617612 54 1 0.001213294 0.007687492 0.002378034 55 7 0.004943718 0.000938292 0.002104837 56 1 0.000314662 -0.001547977 -0.000122448 57 7 0.003130276 -0.001702806 0.000083409 58 1 0.000164292 0.001053050 0.000506834 ------------------------------------------------------------------- Cartesian Forces: Max 0.012070333 RMS 0.002189812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008077413 RMS 0.001582277 Search for a local minimum. Step number 43 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 ITU= 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99494. Iteration 1 RMS(Cart)= 0.03665916 RMS(Int)= 0.00028690 Iteration 2 RMS(Cart)= 0.00058855 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66424 -0.00384 -0.01097 0.00000 -0.01097 2.65327 R2 2.65591 -0.00077 0.00037 0.00000 0.00037 2.65629 R3 2.76271 -0.00554 -0.01205 0.00000 -0.01205 2.75065 R4 2.61711 0.00062 0.00337 0.00000 0.00337 2.62048 R5 2.04787 0.00080 0.00252 0.00000 0.00252 2.05040 R6 2.61541 0.00048 0.00036 0.00000 0.00036 2.61577 R7 2.04576 0.00015 0.00001 0.00000 0.00001 2.04577 R8 2.65157 0.00227 0.00267 0.00000 0.00267 2.65424 R9 2.04590 -0.00004 -0.00025 0.00000 -0.00025 2.04565 R10 2.65941 -0.00064 -0.00155 0.00000 -0.00155 2.65786 R11 2.04558 0.00030 0.00056 0.00000 0.00056 2.04614 R12 2.64765 0.00463 0.01716 0.00000 0.01716 2.66480 R13 2.70166 -0.00157 -0.00829 0.00000 -0.00829 2.69337 R14 2.70215 -0.00204 -0.00874 0.00000 -0.00874 2.69341 R15 2.64270 0.00140 0.00397 0.00000 0.00397 2.64667 R16 2.64180 0.00203 0.00576 0.00000 0.00576 2.64756 R17 2.63129 -0.00020 -0.00064 0.00000 -0.00064 2.63065 R18 2.04783 -0.00025 -0.00060 0.00000 -0.00060 2.04723 R19 2.63122 -0.00023 -0.00110 0.00000 -0.00110 2.63012 R20 2.04866 -0.00038 -0.00114 0.00000 -0.00114 2.04752 R21 2.63488 0.00030 0.00004 0.00000 0.00004 2.63492 R22 2.04890 -0.00002 0.00012 0.00000 0.00012 2.04902 R23 2.63439 0.00045 0.00101 0.00000 0.00101 2.63540 R24 2.04905 -0.00003 0.00008 0.00000 0.00008 2.04913 R25 2.04821 -0.00007 -0.00033 0.00000 -0.00033 2.04788 R26 2.64590 0.00022 0.00098 0.00000 0.00098 2.64688 R27 2.64286 0.00155 0.00460 0.00000 0.00460 2.64746 R28 2.63224 -0.00075 -0.00189 0.00000 -0.00189 2.63035 R29 2.04720 -0.00007 -0.00001 0.00000 -0.00001 2.04719 R30 2.62874 0.00074 0.00136 0.00000 0.00136 2.63010 R31 2.04781 -0.00015 -0.00060 0.00000 -0.00060 2.04721 R32 2.63451 0.00043 0.00044 0.00000 0.00044 2.63495 R33 2.04880 -0.00001 0.00020 0.00000 0.00020 2.04900 R34 2.63415 0.00042 0.00110 0.00000 0.00110 2.63525 R35 2.04889 0.00003 0.00017 0.00000 0.00017 2.04906 R36 2.04809 -0.00003 -0.00027 0.00000 -0.00027 2.04782 R37 2.53391 -0.00384 -0.00450 0.00000 -0.00450 2.52941 R38 2.64521 -0.00190 -0.01016 0.00000 -0.01016 2.63505 R39 2.60484 0.00230 0.00632 0.00000 0.00632 2.61116 R40 2.54449 0.00244 0.00826 0.00000 0.00826 2.55276 R41 2.60802 -0.00635 -0.01234 0.00000 -0.01234 2.59568 R42 2.55212 -0.00089 -0.00080 0.00000 -0.00080 2.55132 R43 2.60613 -0.00417 -0.00707 0.00000 -0.00707 2.59906 R44 2.71467 -0.00267 -0.00457 0.00000 -0.00457 2.71010 R45 2.65280 -0.00011 0.00055 0.00000 0.00055 2.65335 R46 2.57298 -0.00172 -0.00431 0.00000 -0.00431 2.56867 R47 2.65319 0.00320 0.00552 0.00000 0.00552 2.65871 R48 2.04102 -0.00260 -0.00525 0.00000 -0.00525 2.03577 R49 2.63879 -0.00019 -0.00069 0.00000 -0.00069 2.63810 R50 2.66730 0.00561 0.00785 0.00000 0.00785 2.67516 R51 2.62096 0.00197 0.00475 0.00000 0.00475 2.62571 R52 2.54592 -0.00618 -0.01208 0.00000 -0.01208 2.53384 R53 2.62008 0.00247 0.00635 0.00000 0.00635 2.62643 R54 2.05496 -0.00081 -0.00200 0.00000 -0.00200 2.05297 R55 2.58807 0.00719 0.01045 0.00000 0.01045 2.59852 R56 2.69367 -0.00010 -0.00017 0.00000 -0.00017 2.69350 R57 2.68983 -0.00072 -0.00154 0.00000 -0.00154 2.68829 R58 2.18994 -0.00416 -0.00327 0.00000 -0.00327 2.18668 R59 2.19091 -0.00552 -0.00434 0.00000 -0.00434 2.18657 R60 2.03783 0.00040 0.00113 0.00000 0.00113 2.03896 R61 1.88506 0.00808 0.01690 0.00000 0.01690 1.90196 R62 1.90104 0.00136 0.00292 0.00000 0.00292 1.90396 R63 1.90649 0.00113 0.00238 0.00000 0.00238 1.90886 A1 2.04915 0.00161 0.00542 0.00000 0.00542 2.05457 A2 2.13314 0.00160 0.00865 0.00000 0.00865 2.14179 A3 2.10089 -0.00321 -0.01407 0.00000 -0.01407 2.08682 A4 2.12244 -0.00094 -0.00451 0.00000 -0.00451 2.11793 A5 2.09632 0.00167 0.01253 0.00000 0.01253 2.10885 A6 2.06418 -0.00074 -0.00825 0.00000 -0.00825 2.05593 A7 2.11407 0.00038 0.00116 0.00000 0.00116 2.11524 A8 2.08234 -0.00126 -0.01035 0.00000 -0.01035 2.07199 A9 2.08675 0.00088 0.00908 0.00000 0.00908 2.09584 A10 2.10595 0.00025 0.00087 0.00000 0.00087 2.10681 A11 2.08882 -0.00017 -0.00054 0.00000 -0.00054 2.08828 A12 2.08829 -0.00008 -0.00023 0.00000 -0.00023 2.08806 A13 2.11517 -0.00105 -0.00511 0.00000 -0.00511 2.11006 A14 2.08351 0.00070 0.00385 0.00000 0.00385 2.08736 A15 2.08447 0.00035 0.00128 0.00000 0.00128 2.08575 A16 2.05958 -0.00026 0.00214 0.00000 0.00214 2.06172 A17 2.10768 0.00081 0.00159 0.00000 0.00159 2.10928 A18 2.11590 -0.00056 -0.00371 0.00000 -0.00371 2.11219 A19 2.10686 -0.00149 -0.00675 0.00000 -0.00675 2.10011 A20 2.11379 -0.00213 -0.01024 0.00000 -0.01024 2.10355 A21 2.06254 0.00362 0.01696 0.00000 0.01696 2.07951 A22 2.09921 0.00048 0.00141 0.00000 0.00141 2.10062 A23 2.10100 0.00004 0.00214 0.00000 0.00214 2.10314 A24 2.08282 -0.00051 -0.00342 0.00000 -0.00342 2.07939 A25 2.09795 -0.00009 0.00075 0.00000 0.00075 2.09869 A26 2.08654 -0.00003 -0.00129 0.00000 -0.00129 2.08525 A27 2.09870 0.00012 0.00054 0.00000 0.00054 2.09924 A28 2.09830 -0.00005 0.00060 0.00000 0.00060 2.09890 A29 2.08690 -0.00005 -0.00081 0.00000 -0.00081 2.08609 A30 2.09795 0.00010 0.00024 0.00000 0.00024 2.09819 A31 2.10134 0.00046 0.00206 0.00000 0.00206 2.10340 A32 2.08658 -0.00042 -0.00266 0.00000 -0.00266 2.08392 A33 2.09526 -0.00004 0.00054 0.00000 0.00054 2.09580 A34 2.10133 0.00026 0.00178 0.00000 0.00178 2.10311 A35 2.08760 -0.00042 -0.00340 0.00000 -0.00340 2.08420 A36 2.09422 0.00016 0.00154 0.00000 0.00154 2.09576 A37 2.08461 -0.00007 -0.00185 0.00000 -0.00185 2.08275 A38 2.09966 -0.00002 0.00058 0.00000 0.00058 2.10023 A39 2.09891 0.00008 0.00129 0.00000 0.00129 2.10019 A40 2.09665 0.00075 0.00255 0.00000 0.00255 2.09921 A41 2.10421 -0.00045 0.00030 0.00000 0.00030 2.10451 A42 2.08224 -0.00030 -0.00281 0.00000 -0.00281 2.07943 A43 2.09797 0.00005 0.00076 0.00000 0.00076 2.09873 A44 2.08575 0.00004 -0.00008 0.00000 -0.00008 2.08567 A45 2.09946 -0.00009 -0.00068 0.00000 -0.00068 2.09878 A46 2.09790 -0.00009 0.00072 0.00000 0.00072 2.09862 A47 2.08623 0.00006 0.00012 0.00000 0.00012 2.08635 A48 2.09906 0.00003 -0.00084 0.00000 -0.00084 2.09822 A49 2.10027 0.00076 0.00320 0.00000 0.00320 2.10347 A50 2.08802 -0.00071 -0.00426 0.00000 -0.00426 2.08376 A51 2.09488 -0.00005 0.00100 0.00000 0.00100 2.09588 A52 2.10263 -0.00005 0.00086 0.00000 0.00086 2.10349 A53 2.08646 -0.00020 -0.00273 0.00000 -0.00273 2.08374 A54 2.09407 0.00025 0.00179 0.00000 0.00179 2.09586 A55 2.08532 -0.00037 -0.00280 0.00000 -0.00280 2.08251 A56 2.09934 0.00017 0.00117 0.00000 0.00117 2.10050 A57 2.09853 0.00020 0.00164 0.00000 0.00164 2.10017 A58 2.18611 -0.00371 -0.01275 0.00000 -0.01275 2.17335 A59 2.14422 0.00047 0.00473 0.00000 0.00473 2.14895 A60 1.95286 0.00323 0.00802 0.00000 0.00802 1.96088 A61 1.97941 0.00170 0.00185 0.00000 0.00185 1.98125 A62 1.83671 -0.00224 -0.00468 0.00000 -0.00468 1.83203 A63 2.46707 0.00055 0.00284 0.00000 0.00283 2.46990 A64 1.97219 0.00324 0.00688 0.00000 0.00688 1.97907 A65 1.83139 -0.00241 -0.00487 0.00000 -0.00487 1.82652 A66 2.47961 -0.00083 -0.00203 0.00000 -0.00203 2.47758 A67 2.30704 0.00038 0.00307 0.00000 0.00307 2.31011 A68 2.10217 -0.00112 -0.00403 0.00000 -0.00403 2.09813 A69 1.87398 0.00075 0.00097 0.00000 0.00097 1.87494 A70 2.18303 0.00123 0.00613 0.00000 0.00613 2.18916 A71 1.88691 -0.00024 -0.00064 0.00000 -0.00063 1.88627 A72 2.21316 -0.00098 -0.00541 0.00000 -0.00541 2.20775 A73 2.32329 0.00422 0.00910 0.00000 0.00910 2.33240 A74 1.85599 -0.00135 -0.00253 0.00000 -0.00253 1.85345 A75 2.10388 -0.00287 -0.00655 0.00000 -0.00655 2.09733 A76 2.15915 -0.00294 -0.00675 0.00000 -0.00675 2.15240 A77 2.16395 -0.00071 -0.00140 0.00000 -0.00140 2.16255 A78 1.96009 0.00366 0.00815 0.00000 0.00815 1.96824 A79 2.01950 -0.00274 -0.00088 0.00000 -0.00088 2.01863 A80 2.24042 0.00747 0.01616 0.00000 0.01616 2.25658 A81 2.02326 -0.00474 -0.01528 0.00000 -0.01528 2.00798 A82 2.09186 -0.00132 -0.00180 0.00000 -0.00180 2.09006 A83 2.14242 0.00431 0.00903 0.00000 0.00903 2.15145 A84 2.04890 -0.00299 -0.00723 0.00000 -0.00723 2.04168 A85 1.81372 -0.00377 -0.00880 0.00000 -0.00880 1.80492 A86 1.80869 -0.00412 -0.00893 0.00000 -0.00893 1.79976 A87 1.87887 0.00033 0.00110 0.00000 0.00110 1.87997 A88 2.19888 0.00023 0.00320 0.00000 0.00320 2.20208 A89 2.20544 -0.00057 -0.00430 0.00000 -0.00430 2.20113 A90 1.84731 0.00126 0.00388 0.00000 0.00388 1.85119 A91 2.20072 0.00029 0.00403 0.00000 0.00403 2.20475 A92 2.23448 -0.00156 -0.00903 0.00000 -0.00903 2.22545 A93 1.84697 -0.00052 -0.00129 0.00000 -0.00129 1.84568 A94 2.23271 -0.00040 -0.00235 0.00000 -0.00235 2.23036 A95 2.20350 0.00092 0.00363 0.00000 0.00363 2.20713 A96 1.92890 0.00052 0.00123 0.00000 0.00123 1.93013 A97 2.13697 0.00002 0.00250 0.00000 0.00250 2.13947 A98 2.21729 -0.00054 -0.00371 0.00000 -0.00371 2.21358 A99 3.14540 -0.00118 -0.01320 0.00000 -0.01320 3.13221 A100 3.09437 0.00331 0.02949 0.00000 0.02949 3.12385 A101 3.14816 -0.00043 -0.00528 0.00000 -0.00528 3.14288 A102 3.14365 -0.00021 -0.00254 0.00000 -0.00254 3.14110 D1 0.00380 -0.00005 -0.00244 0.00000 -0.00244 0.00136 D2 -3.11360 0.00021 0.00723 0.00000 0.00723 -3.10636 D3 3.14159 -0.00006 -0.00157 0.00000 -0.00157 3.14002 D4 0.02420 0.00020 0.00810 0.00000 0.00810 0.03230 D5 -0.00319 -0.00019 -0.00512 0.00000 -0.00512 -0.00831 D6 -3.13792 0.00011 0.00493 0.00000 0.00493 -3.13300 D7 -3.14106 -0.00019 -0.00601 0.00000 -0.00601 3.13612 D8 0.00740 0.00011 0.00403 0.00000 0.00403 0.01143 D9 -2.99202 0.00001 -0.00595 0.00000 -0.00595 -2.99797 D10 0.14952 0.00004 -0.00601 0.00000 -0.00601 0.14351 D11 0.14566 0.00001 -0.00502 0.00000 -0.00502 0.14064 D12 -2.99599 0.00004 -0.00508 0.00000 -0.00508 -3.00106 D13 -0.00088 0.00021 0.00697 0.00000 0.00697 0.00609 D14 -3.12550 0.00000 -0.00117 0.00000 -0.00117 -3.12667 D15 3.11694 -0.00001 -0.00214 0.00000 -0.00214 3.11480 D16 -0.00767 -0.00022 -0.01028 0.00000 -0.01028 -0.01796 D17 -0.00031 0.00027 0.00821 0.00000 0.00821 0.00790 D18 -3.13375 0.00022 0.00637 0.00000 0.00637 -3.12738 D19 3.13441 -0.00004 -0.00205 0.00000 -0.00205 3.13236 D20 0.00096 -0.00009 -0.00389 0.00000 -0.00389 -0.00292 D21 -0.00266 -0.00013 -0.00389 0.00000 -0.00389 -0.00655 D22 -3.13742 -0.00028 -0.00905 0.00000 -0.00905 3.13672 D23 3.12195 0.00008 0.00425 0.00000 0.00425 3.12620 D24 -0.01280 -0.00006 -0.00091 0.00000 -0.00091 -0.01371 D25 0.00327 -0.00011 -0.00362 0.00000 -0.00362 -0.00035 D26 3.13799 0.00004 0.00158 0.00000 0.00158 3.13956 D27 3.13670 -0.00005 -0.00177 0.00000 -0.00177 3.13493 D28 -0.01176 0.00009 0.00342 0.00000 0.00342 -0.00834 D29 -0.61056 0.00038 0.00168 0.00000 0.00168 -0.60888 D30 2.53030 0.00039 -0.00485 0.00000 -0.00485 2.52545 D31 2.53809 0.00023 -0.00366 0.00000 -0.00366 2.53444 D32 -0.60423 0.00024 -0.01019 0.00000 -0.01019 -0.61442 D33 2.34377 -0.00018 0.00056 0.00000 0.00056 2.34433 D34 -0.81681 0.00014 0.01123 0.00000 0.01123 -0.80558 D35 -0.79711 -0.00019 0.00701 0.00000 0.00701 -0.79010 D36 2.32550 0.00013 0.01768 0.00000 0.01768 2.34318 D37 2.36605 -0.00011 0.00752 0.00000 0.00752 2.37357 D38 -0.78985 0.00008 0.01203 0.00000 0.01203 -0.77782 D39 -0.77626 -0.00010 0.00106 0.00000 0.00106 -0.77520 D40 2.35103 0.00009 0.00557 0.00000 0.00557 2.35660 D41 3.13099 -0.00001 -0.00024 0.00000 -0.00024 3.13075 D42 -0.01321 0.00017 0.00576 0.00000 0.00576 -0.00745 D43 0.00818 -0.00034 -0.01082 0.00000 -0.01082 -0.00264 D44 -3.13602 -0.00016 -0.00482 0.00000 -0.00482 -3.14084 D45 -3.13093 -0.00035 -0.01288 0.00000 -0.01288 3.13937 D46 0.00176 -0.00013 -0.00542 0.00000 -0.00542 -0.00366 D47 -0.00815 -0.00001 -0.00229 0.00000 -0.00229 -0.01043 D48 3.12455 0.00020 0.00517 0.00000 0.00517 3.12972 D49 -0.00311 0.00042 0.01500 0.00000 0.01500 0.01189 D50 3.13721 0.00011 0.00393 0.00000 0.00393 3.14114 D51 3.14111 0.00023 0.00896 0.00000 0.00896 -3.13312 D52 -0.00175 -0.00007 -0.00212 0.00000 -0.00212 -0.00387 D53 0.00304 0.00030 0.01140 0.00000 0.01140 0.01444 D54 3.13478 0.00010 0.00435 0.00000 0.00435 3.13913 D55 -3.12960 0.00008 0.00389 0.00000 0.00389 -3.12571 D56 0.00214 -0.00012 -0.00316 0.00000 -0.00316 -0.00101 D57 -0.00206 -0.00014 -0.00591 0.00000 -0.00591 -0.00797 D58 -3.13807 -0.00024 -0.00888 0.00000 -0.00888 3.13624 D59 3.14081 0.00017 0.00524 0.00000 0.00524 -3.13713 D60 0.00480 0.00007 0.00228 0.00000 0.00228 0.00707 D61 0.00210 -0.00022 -0.00729 0.00000 -0.00729 -0.00519 D62 3.13811 -0.00012 -0.00432 0.00000 -0.00432 3.13379 D63 -3.12960 -0.00002 -0.00017 0.00000 -0.00017 -3.12977 D64 0.00641 0.00008 0.00280 0.00000 0.00280 0.00921 D65 3.13625 -0.00019 -0.00768 0.00000 -0.00768 3.12857 D66 -0.00969 0.00005 -0.00008 0.00000 -0.00008 -0.00977 D67 0.00878 -0.00038 -0.01215 0.00000 -0.01215 -0.00337 D68 -3.13716 -0.00014 -0.00455 0.00000 -0.00455 3.14148 D69 -3.13766 -0.00013 -0.00415 0.00000 -0.00415 3.14137 D70 0.00360 -0.00008 -0.00293 0.00000 -0.00293 0.00068 D71 -0.01026 0.00006 0.00035 0.00000 0.00035 -0.00991 D72 3.13101 0.00012 0.00157 0.00000 0.00157 3.13258 D73 -0.00195 0.00040 0.01435 0.00000 0.01435 0.01240 D74 3.13520 0.00016 0.00550 0.00000 0.00550 3.14070 D75 -3.13917 0.00016 0.00670 0.00000 0.00670 -3.13247 D76 -0.00202 -0.00008 -0.00215 0.00000 -0.00215 -0.00417 D77 0.00493 0.00023 0.00941 0.00000 0.00941 0.01434 D78 3.14054 -0.00001 0.00051 0.00000 0.00051 3.14105 D79 -3.13633 0.00018 0.00818 0.00000 0.00818 -3.12815 D80 -0.00073 -0.00006 -0.00072 0.00000 -0.00072 -0.00145 D81 -0.00346 -0.00011 -0.00458 0.00000 -0.00458 -0.00804 D82 -3.14133 -0.00019 -0.00711 0.00000 -0.00711 3.13474 D83 -3.14059 0.00014 0.00434 0.00000 0.00434 -3.13625 D84 0.00472 0.00006 0.00181 0.00000 0.00181 0.00653 D85 0.00197 -0.00021 -0.00730 0.00000 -0.00730 -0.00533 D86 3.13985 -0.00013 -0.00477 0.00000 -0.00477 3.13508 D87 -3.13361 0.00003 0.00168 0.00000 0.00168 -3.13193 D88 0.00427 0.00012 0.00421 0.00000 0.00421 0.00848 D89 -3.13755 -0.00011 -0.00205 0.00000 -0.00205 -3.13960 D90 0.00409 -0.00014 -0.00200 0.00000 -0.00200 0.00209 D91 -3.13753 -0.00025 -0.00801 0.00000 -0.00801 3.13765 D92 0.04114 0.00008 0.01561 0.00000 0.01561 0.05675 D93 0.00402 -0.00023 -0.00806 0.00000 -0.00806 -0.00404 D94 -3.10049 0.00010 0.01556 0.00000 0.01556 -3.08494 D95 -3.12661 -0.00051 -0.01461 0.00000 -0.01461 -3.14122 D96 0.01375 -0.00062 -0.01685 0.00000 -0.01685 -0.00310 D97 0.01274 -0.00059 -0.01382 0.00000 -0.01382 -0.00108 D98 -3.13009 -0.00071 -0.01606 0.00000 -0.01606 3.13704 D99 -0.01115 0.00048 0.01182 0.00000 0.01182 0.00067 D100 3.13391 0.00062 0.01061 0.00000 0.01061 -3.13866 D101 -0.01533 0.00080 0.01638 0.00000 0.01638 0.00105 D102 3.12967 0.00027 0.01801 0.00000 0.01801 -3.13550 D103 3.12296 0.00067 0.01753 0.00000 0.01753 3.14050 D104 -0.01522 0.00015 0.01916 0.00000 0.01916 0.00394 D105 -0.00430 0.00017 0.00491 0.00000 0.00491 0.00061 D106 3.13923 0.00035 0.00842 0.00000 0.00842 -3.13553 D107 -0.01015 0.00050 0.01422 0.00000 0.01422 0.00407 D108 3.09341 0.00022 -0.00939 0.00000 -0.00939 3.08402 D109 3.12960 0.00033 0.01089 0.00000 0.01089 3.14049 D110 -0.05003 0.00005 -0.01272 0.00000 -0.01272 -0.06275 D111 -3.11887 -0.00002 -0.02284 0.00000 -0.02284 3.14147 D112 0.02355 -0.00018 -0.02260 0.00000 -0.02260 0.00095 D113 0.01881 0.00008 -0.01851 0.00000 -0.01851 0.00030 D114 -3.12196 -0.00008 -0.01826 0.00000 -0.01826 -3.14022 D115 -3.13817 -0.00022 -0.00312 0.00000 -0.00312 -3.14129 D116 0.00174 0.00001 -0.00144 0.00000 -0.00144 0.00029 D117 0.00696 -0.00031 -0.00703 0.00000 -0.00703 -0.00007 D118 -3.13632 -0.00008 -0.00536 0.00000 -0.00536 3.14151 D119 -3.13562 -0.00018 -0.00648 0.00000 -0.00648 3.14109 D120 -0.00134 0.00000 -0.00005 0.00000 -0.00005 -0.00139 D121 0.00294 -0.00010 -0.00311 0.00000 -0.00311 -0.00017 D122 3.13721 0.00008 0.00332 0.00000 0.00332 3.14053 D123 -0.00500 0.00010 0.00550 0.00000 0.00550 0.00049 D124 -3.13960 -0.00019 -0.00170 0.00000 -0.00170 -3.14131 D125 -3.13296 -0.00039 -0.00881 0.00000 -0.00881 3.14141 D126 0.01562 -0.00067 -0.01601 0.00000 -0.01601 -0.00039 D127 -0.01408 0.00061 0.01437 0.00000 0.01437 0.00029 D128 3.12921 0.00037 0.01268 0.00000 0.01269 -3.14129 D129 3.14145 0.00009 -0.00025 0.00000 -0.00025 3.14120 D130 0.00155 -0.00014 -0.00193 0.00000 -0.00193 -0.00038 D131 -3.13533 -0.00024 -0.00609 0.00000 -0.00609 -3.14142 D132 0.00379 -0.00012 -0.00377 0.00000 -0.00377 0.00002 D133 -0.00153 0.00009 0.00193 0.00000 0.00193 0.00040 D134 3.13759 0.00021 0.00425 0.00000 0.00425 -3.14134 D135 -0.01154 0.00048 0.01189 0.00000 0.01189 0.00035 D136 3.13779 0.00029 0.00509 0.00000 0.00509 -3.14031 D137 3.13598 0.00021 0.00579 0.00000 0.00579 -3.14142 D138 0.00212 0.00001 -0.00101 0.00000 -0.00101 0.00111 D139 3.13623 0.00020 0.00644 0.00000 0.00644 -3.14052 D140 -0.00611 0.00035 0.00622 0.00000 0.00622 0.00011 D141 -3.12841 -0.00054 -0.01492 0.00000 -0.01492 3.13986 D142 0.00985 -0.00003 -0.01654 0.00000 -0.01654 -0.00669 D143 0.01393 -0.00069 -0.01469 0.00000 -0.01469 -0.00076 D144 -3.13100 -0.00017 -0.01631 0.00000 -0.01631 3.13588 D145 -3.13987 -0.00013 -0.00147 0.00000 -0.00147 -3.14134 D146 -0.00100 0.00000 0.00136 0.00000 0.00136 0.00036 D147 -0.00075 -0.00001 0.00085 0.00000 0.00085 0.00010 D148 3.13812 0.00012 0.00368 0.00000 0.00368 -3.14139 Item Value Threshold Converged? Maximum Force 0.008077 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.153874 0.001800 NO RMS Displacement 0.036668 0.001200 NO Predicted change in Energy=-8.364659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470646 -0.188648 -0.051841 2 6 0 2.104143 0.926509 0.519531 3 6 0 2.286019 -1.198910 -0.590708 4 6 0 3.486369 1.032945 0.552046 5 1 0 1.524588 1.720381 0.979048 6 6 0 3.666098 -1.094441 -0.568474 7 1 0 1.814390 -2.062258 -1.042553 8 6 0 4.296539 0.024836 0.004194 9 1 0 3.946157 1.898398 1.011846 10 1 0 4.269077 -1.881931 -1.002828 11 7 0 5.702310 0.132770 0.030414 12 6 0 6.329139 1.405176 -0.109120 13 6 0 7.374253 1.776935 0.745922 14 6 0 5.915565 2.295869 -1.108368 15 6 0 7.993478 3.015061 0.599320 16 1 0 7.698885 1.092106 1.520043 17 6 0 6.529436 3.538192 -1.238394 18 1 0 5.115076 2.010161 -1.780350 19 6 0 7.572980 3.904418 -0.388814 20 1 0 8.800944 3.289002 1.269132 21 1 0 6.200046 4.216002 -2.018071 22 1 0 8.053843 4.869520 -0.497124 23 6 0 6.514154 -1.025579 0.205324 24 6 0 7.654991 -1.214259 -0.585093 25 6 0 6.190184 -1.983145 1.175295 26 6 0 8.456019 -2.337968 -0.403230 27 1 0 7.910882 -0.477498 -1.336956 28 6 0 6.987745 -3.111804 1.339910 29 1 0 5.313942 -1.839454 1.795914 30 6 0 8.125981 -3.295212 0.555408 31 1 0 9.335500 -2.470539 -1.023402 32 1 0 6.724438 -3.843881 2.095204 33 1 0 8.748105 -4.172182 0.690320 34 6 0 0.022941 -0.331907 -0.100305 35 6 0 -1.920916 -1.107780 -0.373790 36 6 0 -2.122075 0.182290 0.078461 37 6 0 -5.486685 -0.725613 -0.239594 38 6 0 -7.651390 -1.342050 -0.456968 39 6 0 -7.617357 -0.014068 0.006444 40 1 0 -8.544038 -1.911037 -0.656904 41 6 0 -4.058426 -0.603617 -0.195955 42 6 0 -8.617964 0.931752 0.335417 43 1 0 -8.257755 1.899399 0.673261 44 6 0 -9.986279 0.803591 0.289279 45 6 0 -10.812686 1.900443 0.670800 46 6 0 -10.645006 -0.386827 -0.126312 47 7 0 -11.474647 2.796867 0.982577 48 7 0 -11.162511 -1.363904 -0.467423 49 7 0 -0.616984 -1.440977 -0.490254 50 7 0 -3.426041 0.512459 0.194357 51 6 0 -6.335132 -1.781556 -0.609193 52 1 0 -6.025907 -2.757550 -0.949766 53 7 0 -0.856269 0.688430 0.260629 54 1 0 -0.603841 1.621674 0.540497 55 7 0 -3.182106 -1.621822 -0.552311 56 1 0 -3.433555 -2.544280 -0.870056 57 7 0 -6.274045 0.320719 0.124969 58 1 0 -5.895323 1.204391 0.434886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975046 0.0235964 0.0222140 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9950325987 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.06D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.67D-07 NBFU= 947 Lowest energy guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000094 0.000086 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126368 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030754 0.000004089 0.000006789 2 6 -0.000011632 -0.000008560 0.000001980 3 6 0.000057719 -0.000022856 -0.000025385 4 6 0.000013791 0.000005318 -0.000014904 5 1 0.000004239 -0.000008244 0.000002518 6 6 -0.000009228 0.000000267 0.000015842 7 1 -0.000027487 0.000008802 0.000014459 8 6 -0.000038272 0.000025698 0.000016402 9 1 0.000008840 -0.000015887 0.000013265 10 1 0.000002186 0.000004963 -0.000007595 11 7 0.000044059 -0.000036367 -0.000016721 12 6 -0.000009052 0.000028394 0.000025579 13 6 0.000006096 -0.000011058 -0.000013913 14 6 0.000004096 0.000008873 0.000002055 15 6 -0.000004054 0.000011122 0.000010873 16 1 -0.000011053 -0.000001248 0.000003980 17 6 0.000004840 -0.000003487 -0.000011203 18 1 0.000007587 -0.000011057 -0.000000636 19 6 -0.000000041 0.000001475 0.000008060 20 1 0.000002630 -0.000003503 -0.000005484 21 1 -0.000001853 0.000003729 0.000009947 22 1 0.000000367 -0.000001767 0.000001955 23 6 -0.000037525 0.000020722 -0.000015837 24 6 0.000016844 0.000003663 0.000013084 25 6 0.000008495 -0.000020113 0.000013238 26 6 -0.000001976 -0.000003508 -0.000012025 27 1 -0.000014223 -0.000000679 -0.000005142 28 6 0.000004125 0.000007511 0.000003020 29 1 0.000001767 0.000011577 -0.000005170 30 6 0.000002104 -0.000009953 -0.000008761 31 1 0.000001474 0.000004254 0.000004631 32 1 -0.000004657 -0.000002861 -0.000010242 33 1 0.000000619 0.000004313 -0.000000561 34 6 0.000039404 0.000015949 -0.000008163 35 6 0.000017910 0.000017114 -0.000020755 36 6 -0.000011581 -0.000015273 0.000011907 37 6 0.000021850 -0.000015124 -0.000030725 38 6 0.000034685 0.000026443 -0.000050648 39 6 -0.000069463 -0.000021268 0.000037013 40 1 0.000001056 0.000002045 0.000000352 41 6 -0.000005295 0.000030536 -0.000003185 42 6 0.000030049 -0.000035663 -0.000004274 43 1 -0.000002542 0.000003471 -0.000002747 44 6 -0.000071999 0.000034247 0.000014417 45 6 -0.000066299 0.000123124 0.000038643 46 6 0.000020243 -0.000098640 -0.000034383 47 7 0.000086928 -0.000125056 -0.000039122 48 7 0.000020065 0.000087892 0.000028385 49 7 -0.000046129 -0.000018458 0.000042567 50 7 -0.000000949 -0.000007305 0.000011659 51 6 0.000014244 -0.000000169 0.000047026 52 1 -0.000004848 -0.000006719 0.000002922 53 7 0.000012645 0.000008103 -0.000021333 54 1 -0.000031497 -0.000008032 -0.000013430 55 7 -0.000001340 -0.000010706 0.000006204 56 1 0.000009853 0.000003547 -0.000023356 57 7 0.000018191 0.000018840 -0.000007404 58 1 -0.000005247 -0.000002519 0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125056 RMS 0.000026676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156906 RMS 0.000014638 Search for a local minimum. Step number 44 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 44 ITU= 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00079 0.00291 0.00547 0.00967 Eigenvalues --- 0.01433 0.01510 0.01588 0.01719 0.01811 Eigenvalues --- 0.01822 0.01864 0.01870 0.01889 0.01901 Eigenvalues --- 0.01904 0.01922 0.01960 0.02034 0.02043 Eigenvalues --- 0.02055 0.02072 0.02081 0.02092 0.02097 Eigenvalues --- 0.02107 0.02115 0.02136 0.02138 0.02141 Eigenvalues --- 0.02146 0.02150 0.02154 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02173 0.02178 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02191 0.02201 Eigenvalues --- 0.02225 0.02252 0.02307 0.02425 0.02426 Eigenvalues --- 0.03893 0.04284 0.04896 0.04918 0.04996 Eigenvalues --- 0.06912 0.07845 0.11518 0.13184 0.14586 Eigenvalues --- 0.15337 0.15907 0.15943 0.15975 0.15989 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16020 0.16020 Eigenvalues --- 0.16036 0.16112 0.19581 0.19717 0.21285 Eigenvalues --- 0.21895 0.21937 0.21990 0.22080 0.22105 Eigenvalues --- 0.22995 0.23027 0.23281 0.23340 0.23631 Eigenvalues --- 0.23992 0.24095 0.24373 0.24617 0.24763 Eigenvalues --- 0.24913 0.25000 0.25011 0.25055 0.25405 Eigenvalues --- 0.26646 0.27191 0.28195 0.29533 0.30542 Eigenvalues --- 0.33399 0.35274 0.35464 0.35479 0.35482 Eigenvalues --- 0.35484 0.35546 0.35556 0.35597 0.35603 Eigenvalues --- 0.35610 0.35620 0.35671 0.35699 0.35722 Eigenvalues --- 0.35763 0.36142 0.36583 0.36976 0.38749 Eigenvalues --- 0.39483 0.40161 0.40733 0.41168 0.41368 Eigenvalues --- 0.41550 0.41889 0.42003 0.42069 0.42141 Eigenvalues --- 0.42232 0.42298 0.42364 0.43038 0.43991 Eigenvalues --- 0.44409 0.44880 0.45074 0.45142 0.45831 Eigenvalues --- 0.45852 0.45980 0.46079 0.46137 0.46302 Eigenvalues --- 0.46486 0.46611 0.46752 0.46794 0.47059 Eigenvalues --- 0.47098 0.47922 0.48370 0.48809 0.49994 Eigenvalues --- 0.52127 0.53125 0.53753 0.54574 0.55603 Eigenvalues --- 0.58381 1.25407 1.30064 RFO step: Lambda=-3.81710833D-05 EMin= 1.01359276D-05 Quartic linear search produced a step of 0.00095. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.05231633 RMS(Int)= 0.00100488 Iteration 2 RMS(Cart)= 0.00165652 RMS(Int)= 0.00011352 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00011352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 0.00000 0.00000 -0.00472 -0.00472 2.64855 R2 2.65629 0.00001 0.00000 -0.00067 -0.00067 2.65561 R3 2.75065 -0.00001 0.00000 -0.00639 -0.00639 2.74427 R4 2.62048 0.00001 0.00000 0.00621 0.00621 2.62670 R5 2.05040 -0.00001 0.00000 0.00066 0.00066 2.05106 R6 2.61577 -0.00002 0.00000 0.00145 0.00145 2.61722 R7 2.04577 0.00000 0.00000 -0.00038 -0.00038 2.04539 R8 2.65424 -0.00002 0.00000 -0.00541 -0.00541 2.64883 R9 2.04565 0.00000 0.00000 -0.00035 -0.00035 2.04529 R10 2.65786 0.00000 0.00000 -0.00218 -0.00218 2.65568 R11 2.04614 0.00000 0.00000 0.00030 0.00030 2.04643 R12 2.66480 0.00002 0.00000 0.00951 0.00951 2.67431 R13 2.69337 0.00001 0.00000 -0.00275 -0.00275 2.69063 R14 2.69341 -0.00003 0.00000 -0.00828 -0.00828 2.68513 R15 2.64667 -0.00001 0.00000 -0.00091 -0.00090 2.64578 R16 2.64756 0.00000 0.00000 -0.00195 -0.00194 2.64561 R17 2.63065 0.00001 0.00000 0.00103 0.00103 2.63168 R18 2.04723 0.00000 0.00000 0.00005 0.00005 2.04728 R19 2.63012 0.00000 0.00000 0.00153 0.00153 2.63165 R20 2.04752 0.00000 0.00000 -0.00029 -0.00029 2.04723 R21 2.63492 0.00000 0.00000 0.00132 0.00131 2.63623 R22 2.04902 0.00000 0.00000 -0.00066 -0.00066 2.04836 R23 2.63540 0.00000 0.00000 0.00054 0.00053 2.63593 R24 2.04913 0.00000 0.00000 -0.00067 -0.00067 2.04846 R25 2.04788 0.00000 0.00000 -0.00059 -0.00059 2.04729 R26 2.64688 0.00000 0.00000 0.00006 0.00006 2.64694 R27 2.64746 0.00000 0.00000 0.00009 0.00009 2.64755 R28 2.63035 0.00000 0.00000 0.00092 0.00093 2.63127 R29 2.04719 0.00000 0.00000 0.00030 0.00030 2.04749 R30 2.63010 0.00000 0.00000 0.00061 0.00061 2.63071 R31 2.04721 0.00000 0.00000 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0.00000 0.01908 0.01905 0.01866 D127 0.00029 -0.00002 0.00000 -0.02751 -0.02755 -0.02726 D128 -3.14129 -0.00001 0.00000 0.00122 0.00115 -3.14014 D129 3.14120 -0.00001 0.00000 -0.01115 -0.01118 3.13002 D130 -0.00038 0.00000 0.00000 0.01758 0.01752 0.01714 D131 -3.14142 0.00001 0.00000 0.01162 0.01160 -3.12982 D132 0.00002 0.00000 0.00000 0.00893 0.00891 0.00893 D133 0.00040 0.00000 0.00000 0.00181 0.00183 0.00224 D134 -3.14134 -0.00001 0.00000 -0.00087 -0.00086 3.14099 D135 0.00035 -0.00001 0.00000 -0.00330 -0.00332 -0.00297 D136 -3.14031 0.00000 0.00000 -0.01916 -0.01910 3.12378 D137 -3.14142 0.00000 0.00000 0.00409 0.00407 -3.13735 D138 0.00111 0.00000 0.00000 -0.01177 -0.01171 -0.01061 D139 -3.14052 0.00000 0.00000 -0.01150 -0.01151 3.13116 D140 0.00011 0.00000 0.00000 -0.01214 -0.01213 -0.01202 D141 3.13986 0.00001 0.00000 0.01514 0.01516 -3.12817 D142 -0.00669 0.00001 0.00000 -0.04549 -0.04555 -0.05224 D143 -0.00076 0.00001 0.00000 0.01577 0.01577 0.01501 D144 3.13588 0.00001 0.00000 -0.04486 -0.04494 3.09094 D145 -3.14134 0.00000 0.00000 0.00361 0.00361 -3.13773 D146 0.00036 0.00000 0.00000 0.00094 0.00094 0.00130 D147 0.00010 0.00000 0.00000 0.00094 0.00094 0.00104 D148 -3.14139 0.00000 0.00000 -0.00173 -0.00172 3.14007 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.234937 0.001800 NO RMS Displacement 0.052389 0.001200 NO Predicted change in Energy=-1.213350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471002 -0.188716 -0.012548 2 6 0 2.107756 0.933792 0.534146 3 6 0 2.279297 -1.215491 -0.529490 4 6 0 3.493794 1.035737 0.558017 5 1 0 1.531227 1.735991 0.983733 6 6 0 3.660370 -1.111901 -0.521643 7 1 0 1.793749 -2.086613 -0.950115 8 6 0 4.294805 0.019201 0.019689 9 1 0 3.961081 1.898477 1.014904 10 1 0 4.259600 -1.905080 -0.951198 11 7 0 5.705965 0.125874 0.019937 12 6 0 6.326766 1.400660 -0.109621 13 6 0 7.364025 1.773239 0.753811 14 6 0 5.932726 2.282304 -1.123244 15 6 0 7.991344 3.007647 0.605103 16 1 0 7.670967 1.093947 1.539971 17 6 0 6.549942 3.523909 -1.252928 18 1 0 5.149851 1.986011 -1.810962 19 6 0 7.584034 3.893334 -0.392782 20 1 0 8.797564 3.278689 1.277031 21 1 0 6.228654 4.198270 -2.038461 22 1 0 8.070271 4.855217 -0.502622 23 6 0 6.512905 -1.032373 0.182113 24 6 0 7.609747 -1.253638 -0.660470 25 6 0 6.243349 -1.951256 1.204787 26 6 0 8.418865 -2.372237 -0.479182 27 1 0 7.819414 -0.549550 -1.456862 28 6 0 7.043792 -3.078888 1.365134 29 1 0 5.407899 -1.777257 1.871868 30 6 0 8.138279 -3.295035 0.528187 31 1 0 9.267772 -2.524939 -1.135873 32 1 0 6.814393 -3.785142 2.154884 33 1 0 8.766675 -4.167249 0.662062 34 6 0 0.025895 -0.321716 -0.066135 35 6 0 -1.922789 -1.091051 -0.327943 36 6 0 -2.114692 0.219464 0.057221 37 6 0 -5.483076 -0.691319 -0.242478 38 6 0 -7.641244 -1.318754 -0.490851 39 6 0 -7.623901 -0.006220 0.007502 40 1 0 -8.525668 -1.891978 -0.713944 41 6 0 -4.056602 -0.564496 -0.198445 42 6 0 -8.638816 0.919959 0.346822 43 1 0 -8.299112 1.887031 0.705640 44 6 0 -10.003929 0.771488 0.284265 45 6 0 -10.849116 1.850744 0.676369 46 6 0 -10.639956 -0.419751 -0.160886 47 7 0 -11.537359 2.719260 0.999012 48 7 0 -11.138408 -1.394580 -0.529599 49 7 0 -0.621023 -1.442125 -0.410948 50 7 0 -3.418836 0.566475 0.140003 51 6 0 -6.317831 -1.749020 -0.623918 52 1 0 -6.000103 -2.714852 -0.984458 53 7 0 -0.847377 0.725350 0.230761 54 1 0 -0.593229 1.683034 0.410657 55 7 0 -3.186631 -1.600708 -0.504126 56 1 0 -3.441298 -2.545909 -0.743332 57 7 0 -6.284476 0.341403 0.143273 58 1 0 -5.923143 1.227589 0.465277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994037 0.0235522 0.0221925 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9331650785 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.04D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.78D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000700 -0.000041 -0.000215 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61072149 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837082 -0.000202564 -0.000459504 2 6 0.003090749 0.001496986 0.000796923 3 6 0.000864273 0.000160730 0.000250037 4 6 -0.002768287 0.000840763 0.001273896 5 1 0.000236933 -0.000241280 0.000062932 6 6 -0.001702446 -0.001283059 -0.001095040 7 1 0.000883286 -0.000339613 -0.000660354 8 6 0.004551808 -0.000626878 -0.000555855 9 1 -0.000237386 0.000594971 -0.000636201 10 1 -0.000143551 -0.000151252 0.000415353 11 7 -0.007665591 0.001425914 0.000165326 12 6 0.002699745 -0.000579912 -0.001156635 13 6 -0.000339292 0.000514310 0.000427240 14 6 0.000097326 0.001021253 -0.000358897 15 6 -0.000218155 -0.000072032 -0.000459504 16 1 0.000457456 -0.000144498 -0.000229337 17 6 -0.000570266 -0.000467030 0.000455776 18 1 -0.000492418 0.000351368 0.000153076 19 6 -0.000036200 -0.000963631 0.000289273 20 1 -0.000053672 0.000301792 0.000315126 21 1 0.000232485 0.000065666 -0.000368269 22 1 0.000052679 0.000195349 0.000015862 23 6 0.003401556 -0.001478076 0.001745680 24 6 -0.000651425 -0.000355604 -0.000025330 25 6 0.000071422 -0.000578464 -0.000252258 26 6 0.000106590 0.000276727 -0.000098556 27 1 0.000426314 0.000298395 0.000330890 28 6 -0.000421147 -0.000065841 -0.000358704 29 1 -0.000441095 -0.000020956 -0.000159670 30 6 -0.000196824 0.000949394 -0.000113079 31 1 -0.000011679 -0.000350117 -0.000224162 32 1 0.000311076 -0.000000438 0.000370065 33 1 0.000038741 -0.000246958 -0.000035100 34 6 -0.002247311 -0.000088666 -0.001210703 35 6 0.000496974 -0.001395252 -0.000546111 36 6 -0.002750569 0.002042657 -0.000268274 37 6 -0.001151438 0.002985347 0.003045045 38 6 0.001055037 -0.002816354 0.001996367 39 6 0.001062649 0.001814796 -0.000919258 40 1 0.000089312 -0.000008288 0.000112979 41 6 0.000479580 0.002408356 -0.000179112 42 6 -0.000419648 -0.000032204 -0.000335208 43 1 0.000453623 0.000041109 0.000154441 44 6 0.000315410 0.001167375 0.000272496 45 6 0.002908173 -0.006069904 -0.001598742 46 6 0.001298028 0.003235821 0.000908625 47 7 -0.003507569 0.005420719 0.001693756 48 7 -0.001782601 -0.003403426 -0.001109979 49 7 0.000613626 0.000043462 0.000749174 50 7 -0.000007204 -0.000747933 0.000774209 51 6 -0.002679908 -0.000553509 -0.003074920 52 1 0.000239720 -0.000061315 -0.000157205 53 7 -0.000358496 -0.000539365 -0.000072308 54 1 0.000279302 -0.000634407 0.000643587 55 7 0.002009729 -0.001704607 0.000742463 56 1 -0.000008291 0.000197316 -0.000124584 57 7 0.000579723 -0.001522084 -0.001235116 58 1 0.000622063 -0.000105061 -0.000082623 ------------------------------------------------------------------- Cartesian Forces: Max 0.007665591 RMS 0.001457138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006647050 RMS 0.000750812 Search for a local minimum. Step number 45 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 DE= 5.42D-04 DEPred=-1.21D-05 R=-4.47D+01 Trust test=-4.47D+01 RLast= 2.99D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 Eigenvalues --- 0.00003 0.00273 0.00336 0.00552 0.01375 Eigenvalues --- 0.01455 0.01503 0.01683 0.01744 0.01819 Eigenvalues --- 0.01844 0.01869 0.01875 0.01893 0.01903 Eigenvalues --- 0.01912 0.01938 0.01968 0.02035 0.02042 Eigenvalues --- 0.02058 0.02076 0.02085 0.02092 0.02097 Eigenvalues --- 0.02115 0.02117 0.02131 0.02136 0.02143 Eigenvalues --- 0.02146 0.02149 0.02152 0.02161 0.02169 Eigenvalues --- 0.02171 0.02173 0.02173 0.02178 0.02181 Eigenvalues --- 0.02183 0.02189 0.02191 0.02191 0.02198 Eigenvalues --- 0.02203 0.02286 0.02422 0.02425 0.02744 Eigenvalues --- 0.03920 0.04365 0.04827 0.04913 0.04937 Eigenvalues --- 0.06952 0.08232 0.10552 0.12732 0.14473 Eigenvalues --- 0.15537 0.15810 0.15940 0.15955 0.15976 Eigenvalues --- 0.15988 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16022 Eigenvalues --- 0.16028 0.16086 0.19258 0.20656 0.21029 Eigenvalues --- 0.21794 0.21932 0.21996 0.22026 0.22115 Eigenvalues --- 0.22929 0.23044 0.23172 0.23282 0.23671 Eigenvalues --- 0.23964 0.24195 0.24546 0.24579 0.24729 Eigenvalues --- 0.24893 0.24990 0.25001 0.25079 0.25387 Eigenvalues --- 0.25898 0.26377 0.27233 0.29370 0.30605 Eigenvalues --- 0.35259 0.35435 0.35478 0.35481 0.35483 Eigenvalues --- 0.35528 0.35555 0.35587 0.35598 0.35604 Eigenvalues --- 0.35612 0.35646 0.35693 0.35718 0.35733 Eigenvalues --- 0.36114 0.36369 0.36586 0.37171 0.38037 Eigenvalues --- 0.39460 0.40137 0.40745 0.41135 0.41294 Eigenvalues --- 0.41490 0.41668 0.41942 0.42004 0.42206 Eigenvalues --- 0.42240 0.42263 0.42434 0.42955 0.43947 Eigenvalues --- 0.44303 0.44834 0.45045 0.45165 0.45821 Eigenvalues --- 0.45863 0.45977 0.46059 0.46131 0.46297 Eigenvalues --- 0.46518 0.46616 0.46745 0.46783 0.47016 Eigenvalues --- 0.47101 0.47704 0.48323 0.48598 0.49213 Eigenvalues --- 0.51949 0.53132 0.53661 0.54265 0.54981 Eigenvalues --- 0.57382 1.28444 1.30239 Eigenvalue 1 is 2.99D-05 Eigenvector: D10 D12 D9 D11 D110 1 0.46723 0.46081 0.45610 0.44968 -0.17746 D108 D94 D92 D2 D4 1 -0.16780 0.16616 0.15628 0.07477 0.06843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-3.29142512D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.01084 0.98916 Iteration 1 RMS(Cart)= 0.14796886 RMS(Int)= 0.00590613 Iteration 2 RMS(Cart)= 0.01735299 RMS(Int)= 0.00010542 Iteration 3 RMS(Cart)= 0.00018011 RMS(Int)= 0.00008979 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 0.00177 0.00467 0.00082 0.00549 2.65404 R2 2.65561 0.00109 0.00067 -0.00065 0.00002 2.65563 R3 2.74427 0.00242 0.00632 0.00075 0.00706 2.75133 R4 2.62670 -0.00235 -0.00615 -0.00045 -0.00659 2.62010 R5 2.05106 -0.00028 -0.00066 0.00008 -0.00057 2.05049 R6 2.61722 -0.00119 -0.00144 0.00106 -0.00038 2.61685 R7 2.04539 0.00013 0.00037 0.00017 0.00054 2.04593 R8 2.64883 0.00167 0.00535 0.00110 0.00645 2.65527 R9 2.04529 0.00010 0.00035 0.00006 0.00041 2.04570 R10 2.65568 0.00123 0.00216 -0.00007 0.00208 2.65776 R11 2.04643 -0.00013 -0.00029 -0.00001 -0.00030 2.04613 R12 2.67431 -0.00319 -0.00941 -0.00111 -0.01052 2.66380 R13 2.69063 0.00108 0.00272 0.00128 0.00400 2.69462 R14 2.68513 0.00292 0.00819 0.00025 0.00844 2.69358 R15 2.64578 0.00018 0.00089 -0.00015 0.00074 2.64652 R16 2.64561 0.00077 0.00192 -0.00011 0.00182 2.64743 R17 2.63168 -0.00038 -0.00102 0.00034 -0.00068 2.63100 R18 2.04728 0.00005 -0.00005 0.00009 0.00004 2.04732 R19 2.63165 -0.00075 -0.00151 0.00043 -0.00108 2.63057 R20 2.04723 0.00016 0.00029 0.00011 0.00040 2.04763 R21 2.63623 -0.00058 -0.00130 0.00026 -0.00103 2.63520 R22 2.04836 0.00023 0.00065 0.00004 0.00069 2.04905 R23 2.63593 -0.00011 -0.00052 0.00023 -0.00029 2.63564 R24 2.04846 0.00024 0.00066 0.00007 0.00073 2.04919 R25 2.04729 0.00019 0.00058 0.00008 0.00066 2.04794 R26 2.64694 -0.00024 -0.00006 0.00008 0.00002 2.64696 R27 2.64755 -0.00001 -0.00009 0.00030 0.00020 2.64776 R28 2.63127 -0.00037 -0.00092 0.00032 -0.00060 2.63067 R29 2.04749 0.00003 -0.00030 -0.00003 -0.00033 2.04716 R30 2.63071 -0.00024 -0.00060 0.00034 -0.00026 2.63045 R31 2.04689 0.00024 0.00032 -0.00002 0.00030 2.04719 R32 2.63553 -0.00028 -0.00057 0.00011 -0.00046 2.63506 R33 2.04859 0.00018 0.00041 0.00005 0.00046 2.04905 R34 2.63554 0.00002 -0.00029 0.00039 0.00010 2.63564 R35 2.04852 0.00020 0.00053 0.00007 0.00060 2.04912 R36 2.04716 0.00022 0.00065 0.00004 0.00069 2.04785 R37 2.53020 -0.00048 -0.00078 -0.00098 -0.00171 2.52849 R38 2.63689 0.00004 -0.00183 0.00113 -0.00083 2.63607 R39 2.60661 0.00143 0.00450 -0.00093 0.00360 2.61021 R40 2.55270 0.00043 0.00006 0.00152 0.00174 2.55444 R41 2.59663 -0.00056 -0.00094 -0.00017 -0.00109 2.59554 R42 2.55502 -0.00107 -0.00366 0.00074 -0.00296 2.55205 R43 2.59940 0.00000 -0.00034 0.00056 0.00009 2.59950 R44 2.70756 0.00092 0.00252 0.00031 0.00283 2.71039 R45 2.64632 0.00231 0.00696 0.00036 0.00732 2.65364 R46 2.57555 -0.00259 -0.00680 -0.00071 -0.00752 2.56804 R47 2.65330 0.00175 0.00535 -0.00050 0.00485 2.65815 R48 2.03579 -0.00009 -0.00002 0.00008 0.00006 2.03585 R49 2.64174 -0.00108 -0.00360 0.00061 -0.00299 2.63875 R50 2.67448 0.00076 0.00067 -0.00004 0.00063 2.67511 R51 2.62756 -0.00039 -0.00183 0.00158 -0.00024 2.62731 R52 2.53561 -0.00106 -0.00175 -0.00146 -0.00320 2.53241 R53 2.62123 0.00230 0.00514 0.00216 0.00735 2.62858 R54 2.05223 0.00023 0.00073 0.00007 0.00081 2.05303 R55 2.59759 0.00072 0.00092 0.00027 0.00119 2.59878 R56 2.69436 -0.00011 -0.00085 0.00047 -0.00038 2.69398 R57 2.68696 0.00042 0.00131 -0.00016 0.00115 2.68812 R58 2.18106 0.00665 0.00556 0.00047 0.00603 2.18708 R59 2.18318 0.00399 0.00336 0.00033 0.00369 2.18687 R60 2.03860 0.00018 0.00035 0.00004 0.00039 2.03900 R61 1.90301 -0.00042 -0.00104 0.00008 -0.00096 1.90205 R62 1.90430 -0.00015 -0.00034 0.00001 -0.00032 1.90397 R63 1.90813 0.00011 0.00072 -0.00017 0.00055 1.90868 A1 2.05709 -0.00030 -0.00249 -0.00024 -0.00272 2.05437 A2 2.14105 -0.00024 0.00074 -0.00202 -0.00130 2.13975 A3 2.08504 0.00054 0.00176 0.00227 0.00402 2.08906 A4 2.11585 0.00036 0.00205 0.00003 0.00207 2.11792 A5 2.10853 -0.00007 0.00031 -0.00150 -0.00122 2.10731 A6 2.05822 -0.00029 -0.00226 0.00090 -0.00140 2.05682 A7 2.11394 0.00012 0.00129 0.00025 0.00155 2.11548 A8 2.06346 0.00103 0.00843 0.00212 0.01055 2.07401 A9 2.10567 -0.00115 -0.00972 -0.00242 -0.01215 2.09352 A10 2.10604 -0.00006 0.00077 0.00035 0.00114 2.10718 A11 2.09005 -0.00028 -0.00175 -0.00080 -0.00254 2.08751 A12 2.08689 0.00035 0.00116 0.00035 0.00152 2.08841 A13 2.10896 -0.00008 0.00109 0.00005 0.00114 2.11011 A14 2.08835 -0.00006 -0.00098 -0.00118 -0.00215 2.08619 A15 2.08576 0.00014 -0.00001 0.00109 0.00109 2.08685 A16 2.06423 -0.00002 -0.00249 -0.00056 -0.00304 2.06119 A17 2.11192 -0.00060 -0.00262 -0.00132 -0.00394 2.10798 A18 2.10703 0.00062 0.00510 0.00188 0.00698 2.11401 A19 2.09699 0.00098 0.00309 -0.00096 0.00206 2.09905 A20 2.10002 0.00095 0.00349 0.00330 0.00673 2.10675 A21 2.08587 -0.00193 -0.00629 -0.00212 -0.00848 2.07739 A22 2.10037 -0.00011 0.00025 -0.00077 -0.00052 2.09985 A23 2.10249 0.00017 0.00065 0.00046 0.00111 2.10360 A24 2.07995 -0.00005 -0.00055 0.00031 -0.00024 2.07971 A25 2.09873 -0.00009 -0.00004 0.00003 -0.00001 2.09872 A26 2.08353 0.00020 0.00170 0.00012 0.00182 2.08535 A27 2.10092 -0.00011 -0.00166 -0.00015 -0.00182 2.09911 A28 2.09918 -0.00017 -0.00028 -0.00012 -0.00040 2.09878 A29 2.08377 0.00028 0.00229 0.00028 0.00257 2.08634 A30 2.10019 -0.00011 -0.00197 -0.00015 -0.00213 2.09806 A31 2.10321 -0.00004 0.00018 -0.00027 -0.00008 2.10313 A32 2.08345 0.00013 0.00047 0.00020 0.00067 2.08412 A33 2.09650 -0.00009 -0.00070 0.00007 -0.00063 2.09587 A34 2.10282 -0.00003 0.00029 -0.00015 0.00014 2.10295 A35 2.08377 0.00011 0.00042 0.00018 0.00060 2.08437 A36 2.09651 -0.00008 -0.00074 -0.00003 -0.00077 2.09574 A37 2.08220 0.00039 0.00055 0.00023 0.00078 2.08298 A38 2.10037 -0.00020 -0.00014 -0.00007 -0.00020 2.10017 A39 2.10059 -0.00019 -0.00039 -0.00016 -0.00055 2.10003 A40 2.09996 -0.00071 -0.00075 -0.00098 -0.00172 2.09825 A41 2.10444 0.00047 0.00007 0.00113 0.00121 2.10565 A42 2.07848 0.00025 0.00094 -0.00018 0.00077 2.07924 A43 2.09858 0.00009 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1.98028 A62 1.83406 -0.00068 -0.00201 0.00089 -0.00116 1.83291 A63 2.46881 0.00035 0.00108 0.00011 0.00118 2.47000 A64 1.97701 0.00092 0.00204 -0.00097 0.00112 1.97813 A65 1.83016 -0.00105 -0.00360 0.00126 -0.00255 1.82761 A66 2.47601 0.00013 0.00156 -0.00030 0.00142 2.47742 A67 2.30325 0.00095 0.00678 -0.00374 0.00304 2.30629 A68 2.10557 -0.00131 -0.00735 0.00360 -0.00376 2.10181 A69 1.87433 0.00037 0.00060 0.00013 0.00075 1.87508 A70 2.19082 0.00017 -0.00163 0.00066 -0.00097 2.18984 A71 1.88579 -0.00027 0.00048 -0.00001 0.00048 1.88627 A72 2.20646 0.00011 0.00127 -0.00066 0.00061 2.20707 A73 2.32952 0.00073 0.00285 0.00029 0.00314 2.33266 A74 1.85487 -0.00009 -0.00140 -0.00008 -0.00147 1.85340 A75 2.09877 -0.00063 -0.00142 -0.00022 -0.00164 2.09713 A76 2.15986 -0.00137 -0.00738 0.00391 -0.00349 2.15637 A77 2.15500 0.00113 0.00747 -0.00289 0.00456 2.15956 A78 1.96833 0.00024 -0.00009 -0.00102 -0.00107 1.96726 A79 2.02379 -0.00097 -0.00511 0.00068 -0.00442 2.01936 A80 2.25309 0.00112 0.00345 -0.00065 0.00281 2.25590 A81 2.00630 -0.00015 0.00166 -0.00004 0.00162 2.00792 A82 2.08797 0.00033 0.00207 -0.00019 0.00188 2.08985 A83 2.15193 0.00035 -0.00048 0.00115 0.00067 2.15260 A84 2.04329 -0.00067 -0.00159 -0.00096 -0.00255 2.04073 A85 1.80525 -0.00016 -0.00033 0.00047 0.00019 1.80544 A86 1.79948 -0.00020 0.00028 0.00142 0.00164 1.80112 A87 1.88170 -0.00046 -0.00171 0.00003 -0.00169 1.88001 A88 2.20395 0.00004 -0.00185 0.00046 -0.00142 2.20252 A89 2.19715 0.00044 0.00394 -0.00040 0.00350 2.20065 A90 1.84811 0.00078 0.00304 -0.00105 0.00235 1.85046 A91 2.20641 -0.00076 -0.00165 -0.00549 -0.00612 2.20029 A92 2.22031 -0.00002 0.00508 -0.00134 0.00471 2.22503 A93 1.84578 -0.00028 -0.00010 -0.00027 -0.00043 1.84536 A94 2.22784 0.00021 0.00249 0.00086 0.00321 2.23106 A95 2.20745 0.00010 -0.00032 -0.00022 -0.00068 2.20677 A96 1.92768 0.00049 0.00243 -0.00007 0.00235 1.93002 A97 2.14701 -0.00085 -0.00746 0.00396 -0.00352 2.14349 A98 2.20840 0.00036 0.00512 -0.00384 0.00126 2.20966 A99 3.14668 -0.00128 -0.01432 -0.00078 -0.01510 3.13158 A100 3.12389 0.00013 -0.00004 0.00187 0.00183 3.12572 A101 3.14752 -0.00038 -0.00460 -0.00070 -0.00530 3.14223 A102 3.14511 -0.00034 -0.00396 -0.00072 -0.00468 3.14043 D1 0.00729 -0.00003 -0.00587 0.00846 0.00259 0.00988 D2 -3.09697 -0.00004 -0.00929 0.02666 0.01737 -3.07960 D3 -3.13032 -0.00012 -0.01271 0.00632 -0.00637 -3.13669 D4 0.04860 -0.00013 -0.01613 0.02452 0.00841 0.05701 D5 -0.02009 0.00017 0.01165 -0.00719 0.00446 -0.01563 D6 3.13808 0.00015 0.01198 -0.00421 0.00779 -3.13732 D7 3.11766 0.00026 0.01826 -0.00513 0.01314 3.13079 D8 -0.00737 0.00024 0.01859 -0.00215 0.01647 0.00911 D9 -2.97751 0.00029 -0.02024 0.16327 0.14304 -2.83447 D10 0.17364 -0.00015 -0.02981 0.16735 0.13753 0.31118 D11 0.16812 0.00020 -0.02719 0.16110 0.13392 0.30204 D12 -2.96390 -0.00024 -0.03676 0.16518 0.12841 -2.83549 D13 0.01225 -0.00016 -0.00610 -0.00320 -0.00930 0.00295 D14 -3.10703 -0.00036 -0.01942 0.00189 -0.01754 -3.12458 D15 3.11756 -0.00014 -0.00273 -0.02094 -0.02367 3.09389 D16 -0.00172 -0.00035 -0.01606 -0.01586 -0.03191 -0.03364 D17 0.01349 -0.00014 -0.00553 0.00066 -0.00487 0.00862 D18 -3.11192 -0.00030 -0.01529 0.00322 -0.01207 -3.12399 D19 3.13811 -0.00010 -0.00569 -0.00236 -0.00802 3.13009 D20 0.01271 -0.00026 -0.01546 0.00021 -0.01523 -0.00252 D21 -0.01892 0.00019 0.01224 -0.00348 0.00875 -0.01017 D22 3.12287 0.00021 0.01370 -0.00265 0.01104 3.13391 D23 3.10040 0.00038 0.02552 -0.00857 0.01695 3.11735 D24 -0.04099 0.00040 0.02698 -0.00774 0.01924 -0.02175 D25 0.00622 -0.00005 -0.00650 0.00474 -0.00176 0.00446 D26 -3.13557 -0.00007 -0.00797 0.00391 -0.00406 -3.13963 D27 3.13165 0.00011 0.00325 0.00216 0.00542 3.13707 D28 -0.01014 0.00009 0.00178 0.00133 0.00312 -0.00702 D29 -0.57025 0.00007 -0.03821 0.00642 -0.03183 -0.60208 D30 2.54436 0.00011 -0.01871 0.01584 -0.00283 2.54153 D31 2.57155 0.00009 -0.03671 0.00727 -0.02947 2.54208 D32 -0.59703 0.00013 -0.01720 0.01669 -0.00047 -0.59750 D33 2.31442 0.00023 0.02958 -0.00541 0.02414 2.33855 D34 -0.85707 0.00066 0.05094 -0.00544 0.04545 -0.81162 D35 -0.80041 0.00016 0.01020 -0.01484 -0.00461 -0.80502 D36 2.31129 0.00059 0.03155 -0.01487 0.01671 2.32799 D37 2.33195 0.00029 0.04117 0.00638 0.04755 2.37950 D38 -0.83651 0.00064 0.05806 0.00559 0.06365 -0.77286 D39 -0.83646 0.00037 0.06059 0.01576 0.07635 -0.76010 D40 2.27827 0.00072 0.07748 0.01497 0.09246 2.37073 D41 3.11480 0.00032 0.01578 0.00046 0.01624 3.13103 D42 -0.03056 0.00045 0.02286 0.00069 0.02355 -0.00701 D43 0.00272 -0.00011 -0.00530 0.00049 -0.00481 -0.00210 D44 3.14054 0.00002 0.00178 0.00072 0.00250 -3.14014 D45 -3.13265 -0.00024 -0.01105 0.00102 -0.01003 3.14051 D46 -0.00078 -0.00004 -0.00286 0.00112 -0.00175 -0.00252 D47 -0.02060 0.00019 0.01006 0.00098 0.01104 -0.00957 D48 3.11127 0.00038 0.01825 0.00107 0.01932 3.13059 D49 0.01411 -0.00004 -0.00219 -0.00145 -0.00365 0.01046 D50 -3.13402 -0.00012 -0.00794 -0.00070 -0.00864 3.14053 D51 -3.12368 -0.00018 -0.00934 -0.00169 -0.01103 -3.13471 D52 0.01138 -0.00025 -0.01508 -0.00094 -0.01602 -0.00464 D53 0.02189 -0.00012 -0.00738 -0.00150 -0.00887 0.01302 D54 -3.13392 -0.00016 -0.01002 -0.00134 -0.01136 3.13790 D55 -3.10989 -0.00031 -0.01565 -0.00159 -0.01724 -3.12713 D56 0.01748 -0.00036 -0.01829 -0.00143 -0.01973 -0.00225 D57 -0.01297 0.00011 0.00495 0.00094 0.00589 -0.00708 D58 3.13569 0.00001 0.00054 0.00113 0.00167 3.13736 D59 3.13521 0.00019 0.01073 0.00019 0.01091 -3.13707 D60 0.00069 0.00008 0.00632 0.00037 0.00669 0.00737 D61 -0.00501 -0.00004 -0.00018 0.00053 0.00035 -0.00465 D62 3.12951 0.00007 0.00423 0.00035 0.00458 3.13409 D63 -3.13227 0.00000 0.00247 0.00037 0.00284 -3.12943 D64 0.00225 0.00011 0.00688 0.00019 0.00707 0.00932 D65 3.11397 0.00029 0.01444 0.00006 0.01448 3.12845 D66 -0.03297 0.00046 0.02294 0.00049 0.02343 -0.00953 D67 -0.00115 -0.00006 -0.00219 0.00081 -0.00139 -0.00254 D68 3.13510 0.00011 0.00631 0.00124 0.00756 -3.14052 D69 -3.13288 -0.00018 -0.00884 0.00115 -0.00770 -3.14058 D70 0.00681 -0.00009 -0.00607 0.00191 -0.00416 0.00265 D71 -0.01783 0.00015 0.00783 0.00036 0.00820 -0.00963 D72 3.12186 0.00024 0.01060 0.00113 0.01173 3.13359 D73 0.01617 -0.00007 -0.00372 -0.00131 -0.00503 0.01113 D74 -3.13435 -0.00011 -0.00805 -0.00064 -0.00869 3.14015 D75 -3.12003 -0.00024 -0.01230 -0.00175 -0.01406 -3.13409 D76 0.01264 -0.00028 -0.01663 -0.00108 -0.01771 -0.00507 D77 0.02206 -0.00012 -0.00764 -0.00104 -0.00868 0.01338 D78 -3.12998 -0.00020 -0.01203 -0.00074 -0.01277 3.14044 D79 -3.11761 -0.00021 -0.01043 -0.00181 -0.01224 -3.12985 D80 0.01353 -0.00029 -0.01482 -0.00151 -0.01633 -0.00280 D81 -0.01207 0.00010 0.00399 0.00063 0.00462 -0.00745 D82 3.13498 0.00000 -0.00023 0.00087 0.00063 3.13561 D83 3.13851 0.00015 0.00833 -0.00005 0.00829 -3.13638 D84 0.00238 0.00004 0.00411 0.00019 0.00430 0.00668 D85 -0.00702 -0.00001 0.00168 0.00055 0.00223 -0.00480 D86 3.12911 0.00009 0.00590 0.00031 0.00621 3.13532 D87 -3.13808 0.00007 0.00608 0.00025 0.00633 -3.13175 D88 -0.00195 0.00017 0.01031 0.00001 0.01032 0.00837 D89 -3.13349 -0.00004 -0.00605 0.00553 -0.00056 -3.13405 D90 -0.00056 0.00035 0.00262 0.00181 0.00442 0.00387 D91 3.13226 -0.00012 0.00533 -0.00763 -0.00229 3.12997 D92 0.12158 -0.00015 -0.06413 0.05387 -0.01035 0.11123 D93 -0.00081 -0.00051 -0.00319 -0.00400 -0.00720 -0.00801 D94 -3.01149 -0.00054 -0.07265 0.05750 -0.01526 -3.02675 D95 -3.14081 -0.00007 -0.00041 -0.00150 -0.00195 3.14043 D96 -0.00232 -0.00023 -0.00077 -0.00354 -0.00433 -0.00664 D97 0.00425 -0.00009 -0.00528 -0.00224 -0.00754 -0.00329 D98 -3.14044 -0.00026 -0.00564 -0.00428 -0.00992 3.13282 D99 0.00179 -0.00007 -0.00111 0.00112 0.00003 0.00182 D100 3.13802 -0.00004 0.00644 0.00227 0.00870 -3.13647 D101 -0.01098 0.00038 0.01191 0.00303 0.01495 0.00396 D102 -3.08589 -0.00011 -0.04907 -0.00280 -0.05190 -3.13779 D103 3.13571 0.00035 0.00473 0.00194 0.00671 -3.14077 D104 0.06080 -0.00014 -0.05624 -0.00389 -0.06014 0.00066 D105 0.00459 -0.00024 -0.00394 0.00041 -0.00352 0.00107 D106 -3.13214 0.00003 -0.00335 0.00360 0.00023 -3.13192 D107 0.00179 0.00042 0.00226 0.00431 0.00657 0.00836 D108 3.01109 0.00038 0.07214 -0.05825 0.01371 3.02480 D109 3.13876 0.00017 0.00171 0.00126 0.00302 -3.14140 D110 -0.13512 0.00013 0.07159 -0.06130 0.01016 -0.12496 D111 3.08277 0.00014 0.05806 0.02280 0.08086 -3.11955 D112 -0.05707 -0.00002 0.05739 0.02379 0.08118 0.02411 D113 -0.06784 0.00064 0.06740 0.02156 0.08895 0.02112 D114 3.07551 0.00048 0.06672 0.02255 0.08927 -3.11841 D115 -3.12447 -0.00062 -0.01664 -0.00110 -0.01777 3.14095 D116 -0.01173 0.00019 0.01189 0.00214 0.01401 0.00229 D117 0.02526 -0.00107 -0.02506 0.00000 -0.02506 0.00020 D118 3.13799 -0.00025 0.00347 0.00324 0.00672 -3.13847 D119 3.13480 0.00010 0.00623 0.00105 0.00726 -3.14113 D120 0.00743 0.00003 -0.00872 -0.00265 -0.01143 -0.00399 D121 -0.01382 0.00050 0.01350 0.00006 0.01357 -0.00026 D122 -3.14119 0.00043 -0.00145 -0.00364 -0.00512 3.13688 D123 -0.00542 0.00018 0.00585 -0.00271 0.00314 -0.00228 D124 -3.13843 -0.00017 -0.00284 -0.00124 -0.00407 3.14068 D125 -3.13151 -0.00058 -0.01015 -0.00138 -0.01154 3.14014 D126 0.01866 -0.00093 -0.01885 0.00009 -0.01875 -0.00009 D127 -0.02726 0.00126 0.02725 -0.00006 0.02719 -0.00006 D128 -3.14014 0.00046 -0.00114 -0.00330 -0.00444 3.13860 D129 3.13002 0.00049 0.01106 0.00128 0.01235 -3.14082 D130 0.01714 -0.00031 -0.01733 -0.00196 -0.01929 -0.00215 D131 -3.12982 -0.00030 -0.01147 0.00014 -0.01133 -3.14115 D132 0.00893 -0.00018 -0.00881 -0.00072 -0.00953 -0.00060 D133 0.00224 0.00009 -0.00181 -0.00149 -0.00331 -0.00108 D134 3.14099 0.00021 0.00085 -0.00236 -0.00151 3.13947 D135 -0.00297 0.00028 0.00328 -0.00010 0.00318 0.00022 D136 3.12378 0.00034 0.01889 0.00384 0.02270 -3.13671 D137 -3.13735 -0.00002 -0.00402 0.00113 -0.00288 -3.14023 D138 -0.01061 0.00004 0.01159 0.00508 0.01663 0.00603 D139 3.13116 0.00035 0.01139 0.00256 0.01393 -3.13810 D140 -0.01202 0.00049 0.01200 0.00167 0.01365 0.00163 D141 -3.12817 -0.00042 -0.01500 -0.00396 -0.01896 3.13606 D142 -0.05224 0.00007 0.04506 0.00183 0.04686 -0.00538 D143 0.01501 -0.00056 -0.01560 -0.00308 -0.01867 -0.00366 D144 3.09094 -0.00007 0.04445 0.00272 0.04715 3.13809 D145 -3.13773 -0.00017 -0.00357 0.00097 -0.00260 -3.14033 D146 0.00130 -0.00005 -0.00093 0.00049 -0.00044 0.00086 D147 0.00104 -0.00005 -0.00093 0.00011 -0.00082 0.00022 D148 3.14007 0.00007 0.00170 -0.00036 0.00134 3.14142 Item Value Threshold Converged? Maximum Force 0.006647 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 1.059694 0.001800 NO RMS Displacement 0.159851 0.001200 NO Predicted change in Energy=-5.500935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472355 -0.216293 0.013451 2 6 0 2.110582 0.875468 0.624372 3 6 0 2.283114 -1.197220 -0.582632 4 6 0 3.492168 0.991884 0.631213 5 1 0 1.535619 1.631541 1.148919 6 6 0 3.663177 -1.083101 -0.584944 7 1 0 1.810035 -2.044715 -1.062321 8 6 0 4.298001 0.016402 0.020145 9 1 0 3.955207 1.837158 1.124159 10 1 0 4.261014 -1.846730 -1.066447 11 7 0 5.702323 0.138497 0.018507 12 6 0 6.311829 1.424484 -0.071080 13 6 0 7.368638 1.766772 0.781755 14 6 0 5.869523 2.357189 -1.018241 15 6 0 7.971079 3.018190 0.684678 16 1 0 7.715772 1.048983 1.515251 17 6 0 6.467819 3.611442 -1.099819 18 1 0 5.059124 2.095084 -1.688056 19 6 0 7.522760 3.948766 -0.252141 20 1 0 8.787600 3.269327 1.352475 21 1 0 6.117151 4.321831 -1.840273 22 1 0 7.991140 4.923499 -0.322684 23 6 0 6.533457 -1.016361 0.103511 24 6 0 7.659945 -1.136447 -0.720255 25 6 0 6.244658 -2.038406 1.017400 26 6 0 8.481228 -2.256607 -0.627220 27 1 0 7.889877 -0.349604 -1.428470 28 6 0 7.062908 -3.161882 1.093927 29 1 0 5.379314 -1.948979 1.662979 30 6 0 8.186514 -3.277471 0.275762 31 1 0 9.348841 -2.335501 -1.272783 32 1 0 6.827038 -3.943992 1.807008 33 1 0 8.824291 -4.151056 0.342450 34 6 0 0.024081 -0.362775 -0.015004 35 6 0 -1.923635 -1.157356 -0.198226 36 6 0 -2.118981 0.178242 0.094864 37 6 0 -5.488101 -0.749113 -0.125979 38 6 0 -7.651204 -1.393586 -0.270114 39 6 0 -7.621413 -0.013271 -0.000940 40 1 0 -8.541633 -1.987496 -0.392764 41 6 0 -4.059641 -0.625533 -0.088921 42 6 0 -8.624704 0.968834 0.180220 43 1 0 -8.268073 1.975520 0.379478 44 6 0 -9.992607 0.833233 0.139323 45 6 0 -10.822848 1.972546 0.351410 46 6 0 -10.648383 -0.404572 -0.108208 47 7 0 -11.487407 2.904113 0.524657 48 7 0 -11.165472 -1.419827 -0.310900 49 7 0 -0.619994 -1.507269 -0.271111 50 7 0 -3.422164 0.525404 0.165670 51 6 0 -6.333271 -1.848470 -0.347364 52 1 0 -6.021454 -2.863351 -0.539741 53 7 0 -0.851351 0.697103 0.221962 54 1 0 -0.593967 1.662672 0.342457 55 7 0 -3.186556 -1.684477 -0.315181 56 1 0 -3.441926 -2.637030 -0.521494 57 7 0 -6.278386 0.337233 0.079053 58 1 0 -5.906190 1.257466 0.265610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2980719 0.0236208 0.0221507 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.3459665941 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.09D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.97D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003072 -0.000156 -0.000560 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61115358 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377536 0.000113283 0.000047600 2 6 -0.000377060 0.000170957 0.000134196 3 6 0.000150430 -0.000033691 0.000020670 4 6 0.000277186 -0.000279349 -0.000160937 5 1 -0.000545659 -0.000033260 -0.000418642 6 6 -0.000165616 -0.000097103 -0.000067353 7 1 -0.000177471 0.000008332 0.000057654 8 6 -0.000272915 0.000268850 0.000135280 9 1 0.000065416 -0.000095862 0.000044481 10 1 0.000038085 0.000090696 0.000023109 11 7 0.000349623 -0.000040086 -0.000108982 12 6 -0.000084573 0.000005320 0.000063045 13 6 0.000037944 0.000174327 0.000024227 14 6 0.000101020 0.000097388 -0.000037337 15 6 -0.000072589 -0.000058074 -0.000105542 16 1 -0.000072719 0.000002253 0.000008563 17 6 0.000043897 -0.000088374 0.000106664 18 1 0.000047010 -0.000037869 0.000021369 19 6 -0.000050400 -0.000099810 -0.000008116 20 1 -0.000013041 -0.000014481 -0.000024306 21 1 -0.000004717 -0.000005980 0.000038800 22 1 -0.000016367 -0.000018802 0.000009480 23 6 -0.000139063 0.000040478 -0.000019774 24 6 0.000111862 -0.000158702 -0.000072151 25 6 0.000136208 -0.000018514 -0.000070257 26 6 -0.000145929 -0.000004451 0.000166057 27 1 -0.000052837 -0.000010275 -0.000020933 28 6 0.000035590 0.000055379 -0.000051975 29 1 0.000058103 -0.000021649 0.000053876 30 6 -0.000137292 0.000153910 0.000017411 31 1 -0.000003899 0.000013966 0.000024951 32 1 0.000001209 0.000009290 -0.000033474 33 1 0.000001522 0.000019457 -0.000013859 34 6 -0.000674096 -0.000181409 -0.000103571 35 6 0.000467738 -0.000172991 0.000020716 36 6 -0.000504608 0.000175500 -0.000069557 37 6 0.000190946 -0.000357041 0.000029171 38 6 0.000287777 -0.000322049 -0.000089531 39 6 0.000354997 0.000118923 0.000057998 40 1 -0.000010073 0.000088122 0.000007839 41 6 0.000701149 -0.000706517 0.000041798 42 6 -0.000138725 -0.000151587 -0.000055764 43 1 0.000018930 -0.000058933 -0.000001168 44 6 -0.000105871 0.000290377 0.000056250 45 6 -0.000204591 0.000470524 0.000080230 46 6 -0.000135803 -0.000447832 -0.000070323 47 7 0.000355631 -0.000549848 -0.000082038 48 7 0.000236044 0.000370642 0.000060142 49 7 0.000198429 -0.000416191 -0.000125642 50 7 -0.000223325 0.000674702 -0.000055944 51 6 -0.000331932 0.000300230 0.000033532 52 1 0.000027922 0.000045943 -0.000037506 53 7 0.000314382 -0.000122507 0.000204603 54 1 0.000253959 0.000229050 0.000289544 55 7 -0.000326316 0.000459073 0.000043884 56 1 0.000113645 0.000024799 -0.000067271 57 7 -0.000703963 0.000246338 0.000110467 58 1 0.000337262 -0.000114870 -0.000061651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706517 RMS 0.000213199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001108851 RMS 0.000186340 Search for a local minimum. Step number 46 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 DE= -4.32D-04 DEPred=-5.50D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4090D-02 1.1913D+00 Trust test= 7.85D-01 RLast= 3.97D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00211 0.00268 0.00330 0.00538 0.01374 Eigenvalues --- 0.01452 0.01526 0.01679 0.01756 0.01820 Eigenvalues --- 0.01840 0.01865 0.01872 0.01893 0.01903 Eigenvalues --- 0.01909 0.01932 0.01952 0.02034 0.02042 Eigenvalues --- 0.02057 0.02076 0.02084 0.02092 0.02098 Eigenvalues --- 0.02115 0.02117 0.02136 0.02140 0.02146 Eigenvalues --- 0.02146 0.02149 0.02153 0.02162 0.02170 Eigenvalues --- 0.02171 0.02173 0.02173 0.02180 0.02181 Eigenvalues --- 0.02184 0.02189 0.02191 0.02191 0.02199 Eigenvalues --- 0.02207 0.02280 0.02422 0.02425 0.02759 Eigenvalues --- 0.03913 0.04319 0.04800 0.04912 0.04933 Eigenvalues --- 0.06793 0.08180 0.10194 0.12743 0.14448 Eigenvalues --- 0.15509 0.15818 0.15946 0.15967 0.15983 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16020 0.16026 Eigenvalues --- 0.16051 0.16089 0.19044 0.20689 0.21070 Eigenvalues --- 0.21751 0.21920 0.21996 0.22043 0.22112 Eigenvalues --- 0.22909 0.23038 0.23088 0.23257 0.23638 Eigenvalues --- 0.23989 0.24206 0.24542 0.24578 0.24717 Eigenvalues --- 0.24884 0.24983 0.25002 0.25103 0.25396 Eigenvalues --- 0.26007 0.26144 0.27337 0.28865 0.30467 Eigenvalues --- 0.35257 0.35434 0.35478 0.35481 0.35483 Eigenvalues --- 0.35529 0.35555 0.35583 0.35597 0.35602 Eigenvalues --- 0.35610 0.35645 0.35693 0.35718 0.35732 Eigenvalues --- 0.36114 0.36343 0.36537 0.36867 0.38135 Eigenvalues --- 0.39415 0.40061 0.40607 0.41047 0.41244 Eigenvalues --- 0.41539 0.41689 0.41966 0.41994 0.42199 Eigenvalues --- 0.42246 0.42265 0.42393 0.42954 0.43908 Eigenvalues --- 0.44253 0.44809 0.45001 0.45160 0.45812 Eigenvalues --- 0.45862 0.45960 0.45978 0.46118 0.46307 Eigenvalues --- 0.46514 0.46619 0.46740 0.46792 0.46985 Eigenvalues --- 0.47100 0.47648 0.48298 0.48430 0.49197 Eigenvalues --- 0.52051 0.53269 0.53723 0.54313 0.54382 Eigenvalues --- 0.57430 1.26604 1.30130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-3.50622448D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04089 0.01154 0.94757 Iteration 1 RMS(Cart)= 0.13444963 RMS(Int)= 0.00465483 Iteration 2 RMS(Cart)= 0.01280758 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00008971 RMS(Int)= 0.00000151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65404 -0.00057 -0.00079 -0.00003 -0.00082 2.65322 R2 2.65563 -0.00022 0.00062 0.00003 0.00066 2.65628 R3 2.75133 -0.00049 -0.00072 -0.00003 -0.00076 2.75058 R4 2.62010 0.00022 0.00043 -0.00002 0.00041 2.62051 R5 2.05049 0.00007 -0.00008 -0.00004 -0.00012 2.05037 R6 2.61685 -0.00016 -0.00102 -0.00014 -0.00115 2.61569 R7 2.04593 0.00005 -0.00016 0.00002 -0.00014 2.04579 R8 2.65527 -0.00015 -0.00105 0.00001 -0.00105 2.65423 R9 2.04570 -0.00003 -0.00005 -0.00003 -0.00008 2.04562 R10 2.65776 0.00011 0.00007 0.00012 0.00019 2.65795 R11 2.04613 -0.00005 0.00001 -0.00003 -0.00003 2.04611 R12 2.66380 0.00013 0.00107 -0.00017 0.00091 2.66470 R13 2.69462 -0.00009 -0.00123 0.00016 -0.00107 2.69355 R14 2.69358 -0.00014 -0.00025 0.00007 -0.00018 2.69339 R15 2.64652 -0.00007 0.00014 -0.00008 0.00006 2.64658 R16 2.64743 -0.00010 0.00010 -0.00004 0.00006 2.64749 R17 2.63100 -0.00016 -0.00033 -0.00003 -0.00035 2.63065 R18 2.04732 -0.00002 -0.00008 0.00000 -0.00008 2.04723 R19 2.63057 -0.00015 -0.00041 -0.00005 -0.00045 2.63011 R20 2.04763 -0.00004 -0.00011 0.00000 -0.00011 2.04752 R21 2.63520 -0.00013 -0.00025 -0.00005 -0.00030 2.63490 R22 2.04905 -0.00003 -0.00004 -0.00001 -0.00005 2.04900 R23 2.63564 -0.00014 -0.00022 -0.00002 -0.00025 2.63539 R24 2.04919 -0.00003 -0.00007 -0.00001 -0.00008 2.04911 R25 2.04794 -0.00003 -0.00007 0.00000 -0.00007 2.04787 R26 2.64696 -0.00003 -0.00008 -0.00004 -0.00012 2.64684 R27 2.64776 -0.00005 -0.00028 -0.00002 -0.00030 2.64745 R28 2.63067 -0.00016 -0.00030 -0.00005 -0.00035 2.63032 R29 2.04716 -0.00001 0.00003 0.00000 0.00003 2.04719 R30 2.63045 -0.00017 -0.00033 -0.00004 -0.00036 2.63008 R31 2.04719 -0.00002 0.00002 0.00000 0.00002 2.04720 R32 2.63506 -0.00017 -0.00010 -0.00005 -0.00015 2.63491 R33 2.04905 -0.00002 -0.00005 -0.00001 -0.00006 2.04899 R34 2.63564 -0.00022 -0.00037 -0.00002 -0.00039 2.63525 R35 2.04912 -0.00003 -0.00007 -0.00001 -0.00008 2.04904 R36 2.04785 -0.00002 -0.00004 0.00000 -0.00005 2.04781 R37 2.52849 -0.00016 0.00090 0.00004 0.00094 2.52942 R38 2.63607 -0.00032 -0.00096 -0.00007 -0.00102 2.63504 R39 2.61021 0.00045 0.00086 0.00009 0.00095 2.61116 R40 2.55444 -0.00009 -0.00162 -0.00007 -0.00169 2.55275 R41 2.59554 -0.00024 0.00015 -0.00006 0.00008 2.59562 R42 2.55205 -0.00018 -0.00066 -0.00009 -0.00075 2.55131 R43 2.59950 -0.00018 -0.00041 -0.00003 -0.00044 2.59906 R44 2.71039 -0.00018 -0.00030 -0.00007 -0.00038 2.71001 R45 2.65364 -0.00015 -0.00036 0.00000 -0.00036 2.65328 R46 2.56804 0.00003 0.00069 0.00002 0.00072 2.56875 R47 2.65815 0.00013 0.00047 0.00008 0.00055 2.65870 R48 2.03585 -0.00004 -0.00008 -0.00001 -0.00008 2.03577 R49 2.63875 -0.00027 -0.00058 -0.00014 -0.00072 2.63803 R50 2.67511 -0.00007 0.00004 -0.00008 -0.00005 2.67506 R51 2.62731 -0.00038 -0.00151 -0.00005 -0.00156 2.62575 R52 2.53241 0.00014 0.00139 0.00008 0.00147 2.53388 R53 2.62858 -0.00049 -0.00212 -0.00012 -0.00224 2.62633 R54 2.05303 -0.00005 -0.00007 0.00002 -0.00006 2.05298 R55 2.59878 -0.00016 -0.00026 0.00001 -0.00025 2.59853 R56 2.69398 -0.00015 -0.00045 -0.00012 -0.00058 2.69340 R57 2.68812 0.00002 0.00015 0.00000 0.00015 2.68826 R58 2.18708 -0.00066 -0.00046 -0.00011 -0.00057 2.18652 R59 2.18687 -0.00044 -0.00032 -0.00007 -0.00039 2.18648 R60 2.03900 -0.00003 -0.00004 0.00002 -0.00003 2.03897 R61 1.90205 0.00032 -0.00008 -0.00005 -0.00013 1.90193 R62 1.90397 -0.00004 -0.00001 -0.00001 -0.00002 1.90395 R63 1.90868 0.00001 0.00016 0.00001 0.00018 1.90886 A1 2.05437 0.00051 0.00022 0.00009 0.00031 2.05467 A2 2.13975 -0.00096 0.00195 -0.00014 0.00181 2.14156 A3 2.08906 0.00045 -0.00217 0.00006 -0.00211 2.08695 A4 2.11792 -0.00025 -0.00002 -0.00004 -0.00006 2.11787 A5 2.10731 -0.00046 0.00147 -0.00029 0.00118 2.10849 A6 2.05682 0.00072 -0.00083 0.00034 -0.00049 2.05633 A7 2.11548 -0.00023 -0.00025 -0.00004 -0.00029 2.11520 A8 2.07401 -0.00007 -0.00204 -0.00034 -0.00237 2.07163 A9 2.09352 0.00029 0.00234 0.00037 0.00271 2.09623 A10 2.10718 -0.00007 -0.00036 -0.00003 -0.00039 2.10679 A11 2.08751 0.00012 0.00076 0.00016 0.00092 2.08843 A12 2.08841 -0.00005 -0.00035 -0.00013 -0.00048 2.08793 A13 2.11011 -0.00006 -0.00006 -0.00002 -0.00008 2.11003 A14 2.08619 0.00012 0.00113 0.00007 0.00119 2.08739 A15 2.08685 -0.00005 -0.00105 -0.00004 -0.00110 2.08575 A16 2.06119 0.00010 0.00053 0.00004 0.00057 2.06177 A17 2.10798 0.00006 0.00127 -0.00003 0.00124 2.10922 A18 2.11401 -0.00016 -0.00181 0.00000 -0.00181 2.11220 A19 2.09905 0.00006 0.00098 0.00017 0.00115 2.10020 A20 2.10675 -0.00012 -0.00311 0.00030 -0.00281 2.10394 A21 2.07739 0.00007 0.00210 -0.00047 0.00164 2.07903 A22 2.09985 -0.00001 0.00074 -0.00016 0.00057 2.10042 A23 2.10360 0.00002 -0.00044 0.00009 -0.00034 2.10325 A24 2.07971 -0.00001 -0.00030 0.00007 -0.00023 2.07948 A25 2.09872 -0.00001 -0.00003 -0.00001 -0.00004 2.09868 A26 2.08535 -0.00004 -0.00012 -0.00013 -0.00025 2.08510 A27 2.09911 0.00005 0.00015 0.00015 0.00030 2.09940 A28 2.09878 -0.00001 0.00012 -0.00004 0.00009 2.09886 A29 2.08634 -0.00004 -0.00027 -0.00011 -0.00039 2.08596 A30 2.09806 0.00005 0.00015 0.00015 0.00030 2.09836 A31 2.10313 0.00000 0.00026 -0.00005 0.00020 2.10333 A32 2.08412 -0.00001 -0.00020 0.00007 -0.00013 2.08399 A33 2.09587 0.00000 -0.00007 -0.00001 -0.00008 2.09580 A34 2.10295 0.00001 0.00014 -0.00004 0.00011 2.10306 A35 2.08437 0.00000 -0.00017 0.00007 -0.00010 2.08427 A36 2.09574 -0.00001 0.00003 -0.00003 -0.00001 2.09573 A37 2.08298 0.00001 -0.00022 0.00008 -0.00015 2.08283 A38 2.10017 0.00000 0.00006 -0.00003 0.00003 2.10020 A39 2.10003 0.00000 0.00016 -0.00004 0.00011 2.10015 A40 2.09825 0.00010 0.00093 -0.00022 0.00071 2.09896 A41 2.10565 -0.00006 -0.00109 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-0.00008 0.00014 0.00006 -0.00019 D122 3.13688 0.00002 0.00352 -0.00033 0.00319 3.14007 D123 -0.00228 0.00001 0.00260 -0.00040 0.00220 -0.00009 D124 3.14068 0.00001 0.00118 -0.00017 0.00102 -3.14149 D125 3.14014 0.00001 0.00134 0.00000 0.00134 3.14148 D126 -0.00009 0.00002 -0.00007 0.00023 0.00016 0.00007 D127 -0.00006 -0.00001 0.00002 -0.00015 -0.00013 -0.00019 D128 3.13860 0.00001 0.00317 -0.00054 0.00263 3.14123 D129 -3.14082 -0.00001 -0.00125 0.00025 -0.00099 3.14137 D130 -0.00215 0.00002 0.00190 -0.00014 0.00176 -0.00039 D131 -3.14115 0.00000 -0.00013 0.00012 -0.00001 -3.14116 D132 -0.00060 0.00001 0.00070 0.00003 0.00073 0.00012 D133 -0.00108 -0.00001 0.00144 -0.00014 0.00130 0.00022 D134 3.13947 0.00000 0.00226 -0.00023 0.00203 3.14151 D135 0.00022 -0.00002 0.00009 -0.00023 -0.00014 0.00007 D136 -3.13671 -0.00002 -0.00367 0.00026 -0.00341 -3.14012 D137 -3.14023 -0.00001 -0.00109 -0.00004 -0.00113 -3.14136 D138 0.00603 -0.00002 -0.00485 0.00046 -0.00439 0.00163 D139 -3.13810 -0.00002 -0.00245 -0.00008 -0.00253 -3.14063 D140 0.00163 -0.00006 -0.00160 0.00017 -0.00142 0.00021 D141 3.13606 0.00005 0.00382 0.00013 0.00394 3.14000 D142 -0.00538 0.00001 -0.00178 0.00237 0.00059 -0.00479 D143 -0.00366 0.00008 0.00296 -0.00013 0.00283 -0.00083 D144 3.13809 0.00004 -0.00264 0.00211 -0.00052 3.13757 D145 -3.14033 -0.00002 -0.00092 0.00005 -0.00087 -3.14120 D146 0.00086 -0.00001 -0.00047 -0.00003 -0.00050 0.00036 D147 0.00022 0.00000 -0.00011 -0.00004 -0.00014 0.00008 D148 3.14142 0.00000 0.00035 -0.00012 0.00023 -3.14154 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.951419 0.001800 NO RMS Displacement 0.143296 0.001200 NO Predicted change in Energy=-1.610799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470303 -0.191643 -0.046446 2 6 0 2.103500 0.923745 0.524741 3 6 0 2.285795 -1.201298 -0.586269 4 6 0 3.485697 1.031249 0.555702 5 1 0 1.523512 1.716436 0.985712 6 6 0 3.665770 -1.095624 -0.565882 7 1 0 1.813933 -2.064905 -1.037397 8 6 0 4.295981 0.024167 0.006153 9 1 0 3.945494 1.896406 1.016013 10 1 0 4.268860 -1.882288 -1.001536 11 7 0 5.701624 0.133620 0.030067 12 6 0 6.326896 1.407216 -0.106545 13 6 0 7.371388 1.778119 0.749549 14 6 0 5.912920 2.299407 -1.104240 15 6 0 7.989561 3.017089 0.605669 16 1 0 7.696111 1.091975 1.522470 17 6 0 6.525753 3.542509 -1.231632 18 1 0 5.113133 2.014013 -1.777192 19 6 0 7.568618 3.907961 -0.380892 20 1 0 8.796696 3.290365 1.276136 21 1 0 6.196055 4.221623 -2.010031 22 1 0 8.048719 4.873663 -0.487191 23 6 0 6.515598 -1.024178 0.198518 24 6 0 7.653758 -1.208635 -0.596709 25 6 0 6.196886 -1.985076 1.166930 26 6 0 8.457281 -2.331572 -0.421294 27 1 0 7.905376 -0.469272 -1.347457 28 6 0 6.996861 -3.112938 1.325096 29 1 0 5.322792 -1.844449 1.791266 30 6 0 8.132380 -3.292176 0.535707 31 1 0 9.334732 -2.460791 -1.045028 32 1 0 6.737501 -3.847792 2.079046 33 1 0 8.756454 -4.168492 0.665728 34 6 0 0.022657 -0.335431 -0.093866 35 6 0 -1.921190 -1.112964 -0.361911 36 6 0 -2.122337 0.180643 0.080121 37 6 0 -5.486829 -0.729122 -0.232118 38 6 0 -7.651577 -1.347128 -0.443906 39 6 0 -7.617429 -0.014419 0.005704 40 1 0 -8.544348 -1.917953 -0.637964 41 6 0 -4.058613 -0.607008 -0.188975 42 6 0 -8.617713 0.935227 0.324258 43 1 0 -8.257118 1.906211 0.651981 44 6 0 -9.986089 0.807404 0.278845 45 6 0 -10.812012 1.908672 0.648314 46 6 0 -10.644946 -0.387092 -0.124622 47 7 0 -11.473490 2.808716 0.950214 48 7 0 -11.162999 -1.367271 -0.455684 49 7 0 -0.617317 -1.447534 -0.475018 50 7 0 -3.426262 0.512011 0.192946 51 6 0 -6.335426 -1.788696 -0.590674 52 1 0 -6.026418 -2.768505 -0.920341 53 7 0 -0.856468 0.687916 0.258646 54 1 0 -0.604008 1.623733 0.529689 55 7 0 -3.182382 -1.628120 -0.536939 56 1 0 -3.433719 -2.552575 -0.848909 57 7 0 -6.274045 0.321268 0.121061 58 1 0 -5.895039 1.207912 0.422004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975179 0.0236004 0.0222104 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0043101144 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.69D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002099 0.000193 0.000714 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126461 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017550 0.000011670 0.000002081 2 6 0.000005580 -0.000015699 -0.000013660 3 6 -0.000011542 0.000001218 -0.000000542 4 6 -0.000011010 0.000010534 0.000008195 5 1 0.000018413 0.000006369 0.000023992 6 6 0.000005903 -0.000000848 -0.000004303 7 1 0.000014050 -0.000002036 -0.000007733 8 6 0.000029207 -0.000007003 0.000004336 9 1 -0.000006935 0.000008502 -0.000003180 10 1 -0.000000924 -0.000005438 -0.000000213 11 7 -0.000031719 -0.000012326 -0.000006458 12 6 0.000020501 0.000008650 -0.000002353 13 6 -0.000015338 -0.000012481 0.000007205 14 6 -0.000005560 -0.000010749 -0.000001768 15 6 0.000012696 0.000002412 0.000003324 16 1 0.000006192 -0.000002094 0.000000559 17 6 -0.000011403 0.000008101 -0.000002814 18 1 -0.000006012 0.000004551 0.000001774 19 6 0.000004764 0.000004262 0.000004512 20 1 -0.000000614 0.000001584 0.000005223 21 1 0.000001193 0.000001655 -0.000000204 22 1 0.000000241 0.000002715 0.000003431 23 6 0.000010687 0.000002252 0.000003053 24 6 -0.000012870 0.000008887 -0.000003644 25 6 -0.000008563 0.000004111 -0.000000182 26 6 0.000011088 0.000005395 -0.000005547 27 1 0.000007506 0.000004089 0.000000539 28 6 -0.000004762 -0.000008802 0.000000741 29 1 -0.000003596 -0.000003114 -0.000001372 30 6 0.000007151 -0.000005688 -0.000000140 31 1 0.000000159 -0.000000313 -0.000003902 32 1 0.000001534 -0.000001329 0.000001509 33 1 -0.000000274 -0.000002522 -0.000002715 34 6 0.000028197 -0.000005238 0.000014430 35 6 -0.000023631 -0.000006055 -0.000005999 36 6 0.000048716 -0.000011778 -0.000006870 37 6 -0.000014573 0.000035367 0.000003323 38 6 -0.000024346 0.000006995 0.000003989 39 6 -0.000017326 -0.000011464 -0.000007504 40 1 0.000003403 -0.000002710 -0.000002718 41 6 -0.000042725 0.000036838 0.000010810 42 6 0.000007808 0.000016764 0.000003437 43 1 -0.000000954 -0.000000478 0.000002340 44 6 -0.000002748 -0.000019770 -0.000006850 45 6 0.000020959 -0.000019613 -0.000008598 46 6 0.000002066 0.000020665 0.000009748 47 7 -0.000025230 0.000026326 0.000012277 48 7 -0.000012284 -0.000019629 -0.000008237 49 7 -0.000027413 0.000034863 -0.000009498 50 7 0.000014427 -0.000044632 -0.000026941 51 6 0.000017311 -0.000015253 -0.000001875 52 1 -0.000001129 0.000000031 -0.000001629 53 7 0.000001558 0.000012866 0.000015371 54 1 -0.000001135 0.000013171 -0.000009122 55 7 0.000016023 -0.000033042 0.000016272 56 1 -0.000009584 -0.000000620 -0.000006394 57 7 0.000053738 -0.000027009 -0.000007165 58 1 -0.000019321 0.000006895 0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053738 RMS 0.000014005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039984 RMS 0.000009904 Search for a local minimum. Step number 47 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 DE= -1.11D-04 DEPred=-1.61D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.4142D-01 1.0217D+00 Trust test= 6.89D-01 RLast= 3.41D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00014 0.00239 0.00330 0.00543 0.01186 Eigenvalues --- 0.01421 0.01538 0.01613 0.01759 0.01818 Eigenvalues --- 0.01834 0.01849 0.01870 0.01894 0.01903 Eigenvalues --- 0.01909 0.01939 0.01953 0.02017 0.02040 Eigenvalues --- 0.02059 0.02078 0.02086 0.02093 0.02097 Eigenvalues --- 0.02112 0.02118 0.02136 0.02139 0.02145 Eigenvalues --- 0.02146 0.02150 0.02153 0.02161 0.02171 Eigenvalues --- 0.02171 0.02173 0.02173 0.02181 0.02181 Eigenvalues --- 0.02189 0.02191 0.02191 0.02196 0.02208 Eigenvalues --- 0.02221 0.02259 0.02420 0.02424 0.02793 Eigenvalues --- 0.03815 0.04125 0.04820 0.04907 0.04940 Eigenvalues --- 0.05404 0.08399 0.09870 0.12712 0.14361 Eigenvalues --- 0.15374 0.15799 0.15941 0.15964 0.15989 Eigenvalues --- 0.15990 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16017 0.16022 Eigenvalues --- 0.16054 0.16082 0.18867 0.20410 0.21098 Eigenvalues --- 0.21464 0.21845 0.21996 0.22052 0.22086 Eigenvalues --- 0.22572 0.22814 0.23032 0.23081 0.23530 Eigenvalues --- 0.23800 0.24071 0.24212 0.24583 0.24612 Eigenvalues --- 0.24769 0.24974 0.24990 0.25078 0.25185 Eigenvalues --- 0.25467 0.26766 0.27126 0.29665 0.30303 Eigenvalues --- 0.35239 0.35357 0.35476 0.35481 0.35483 Eigenvalues --- 0.35508 0.35554 0.35570 0.35598 0.35600 Eigenvalues --- 0.35607 0.35619 0.35698 0.35715 0.35747 Eigenvalues --- 0.36120 0.36132 0.36291 0.36768 0.38557 Eigenvalues --- 0.38979 0.39890 0.40235 0.40947 0.41244 Eigenvalues --- 0.41394 0.41736 0.41982 0.42000 0.42190 Eigenvalues --- 0.42251 0.42277 0.42359 0.42802 0.43648 Eigenvalues --- 0.44273 0.44748 0.44896 0.45176 0.45665 Eigenvalues --- 0.45837 0.45880 0.45977 0.46111 0.46245 Eigenvalues --- 0.46413 0.46574 0.46756 0.46788 0.46894 Eigenvalues --- 0.47098 0.47439 0.48377 0.48643 0.49489 Eigenvalues --- 0.51508 0.52165 0.53672 0.54180 0.55017 Eigenvalues --- 0.57024 1.26011 1.30096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 RFO step: Lambda=-9.08571614D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99698 0.04207 -0.00137 -0.03769 Iteration 1 RMS(Cart)= 0.01005589 RMS(Int)= 0.00002217 Iteration 2 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00001 0.00004 -0.00019 -0.00015 2.65307 R2 2.65628 0.00002 -0.00003 -0.00002 -0.00005 2.65623 R3 2.75058 0.00001 0.00004 -0.00024 -0.00020 2.75038 R4 2.62051 -0.00001 -0.00002 0.00000 -0.00003 2.62049 R5 2.05037 0.00000 0.00000 0.00008 0.00008 2.05045 R6 2.61569 0.00001 0.00004 -0.00007 -0.00003 2.61566 R7 2.04579 0.00000 0.00001 -0.00001 0.00000 2.04579 R8 2.65423 0.00001 0.00005 0.00001 0.00006 2.65429 R9 2.04562 0.00000 0.00000 -0.00001 -0.00001 2.04561 R10 2.65795 0.00000 0.00000 0.00002 0.00002 2.65797 R11 2.04611 0.00000 0.00000 -0.00001 -0.00001 2.04609 R12 2.66470 -0.00002 -0.00005 -0.00021 -0.00027 2.66444 R13 2.69355 0.00001 0.00006 0.00004 0.00009 2.69365 R14 2.69339 0.00000 0.00002 -0.00006 -0.00004 2.69335 R15 2.64658 0.00000 -0.00001 -0.00011 -0.00012 2.64646 R16 2.64749 0.00000 0.00000 -0.00013 -0.00013 2.64736 R17 2.63065 0.00001 0.00001 -0.00005 -0.00003 2.63062 R18 2.04723 0.00000 0.00000 0.00001 0.00001 2.04725 R19 2.63011 0.00001 0.00002 -0.00004 -0.00002 2.63009 R20 2.04752 0.00000 0.00001 0.00000 0.00001 2.04753 R21 2.63490 0.00001 0.00001 -0.00002 -0.00001 2.63488 R22 2.04900 0.00000 0.00000 -0.00002 -0.00001 2.04899 R23 2.63539 0.00001 0.00001 -0.00004 -0.00003 2.63536 R24 2.04911 0.00000 0.00000 -0.00002 -0.00001 2.04910 R25 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04786 R26 2.64684 0.00000 0.00000 -0.00009 -0.00009 2.64675 R27 2.64745 0.00001 0.00001 -0.00004 -0.00003 2.64743 R28 2.63032 0.00001 0.00001 -0.00006 -0.00004 2.63028 R29 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R30 2.63008 0.00001 0.00001 -0.00006 -0.00004 2.63004 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R32 2.63491 0.00001 0.00000 -0.00006 -0.00006 2.63485 R33 2.04899 0.00000 0.00000 -0.00001 -0.00001 2.04898 R34 2.63525 0.00001 0.00002 -0.00006 -0.00004 2.63521 R35 2.04904 0.00000 0.00000 -0.00001 -0.00001 2.04903 R36 2.04781 0.00000 0.00000 -0.00001 -0.00001 2.04780 R37 2.52942 0.00001 -0.00004 0.00013 0.00009 2.52951 R38 2.63504 0.00001 0.00004 -0.00009 -0.00006 2.63499 R39 2.61116 -0.00002 -0.00003 0.00004 0.00001 2.61116 R40 2.55275 -0.00001 0.00007 -0.00024 -0.00016 2.55259 R41 2.59562 0.00002 -0.00001 0.00014 0.00014 2.59576 R42 2.55131 0.00001 0.00003 -0.00001 0.00002 2.55132 R43 2.59906 0.00002 0.00002 0.00019 0.00020 2.59926 R44 2.71001 0.00001 0.00002 -0.00003 -0.00001 2.71000 R45 2.65328 0.00001 0.00002 -0.00010 -0.00007 2.65321 R46 2.56875 -0.00002 -0.00004 0.00005 0.00001 2.56877 R47 2.65870 0.00000 -0.00002 -0.00003 -0.00004 2.65865 R48 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R49 2.63803 0.00002 0.00002 -0.00004 -0.00002 2.63801 R50 2.67506 0.00001 0.00000 -0.00007 -0.00007 2.67499 R51 2.62575 0.00003 0.00006 -0.00013 -0.00007 2.62568 R52 2.53388 -0.00001 -0.00006 0.00022 0.00016 2.53404 R53 2.62633 0.00002 0.00010 -0.00031 -0.00021 2.62612 R54 2.05298 0.00000 0.00000 -0.00002 -0.00002 2.05296 R55 2.59853 0.00002 0.00001 -0.00007 -0.00005 2.59848 R56 2.69340 0.00001 0.00002 -0.00003 -0.00002 2.69339 R57 2.68826 0.00000 -0.00001 0.00000 -0.00001 2.68825 R58 2.18652 0.00004 0.00003 0.00010 0.00013 2.18665 R59 2.18648 0.00002 0.00002 0.00007 0.00009 2.18657 R60 2.03897 0.00000 0.00000 -0.00003 -0.00003 2.03895 R61 1.90193 0.00001 0.00000 0.00002 0.00002 1.90195 R62 1.90395 0.00000 0.00000 -0.00002 -0.00002 1.90393 R63 1.90886 0.00000 -0.00001 -0.00003 -0.00003 1.90883 A1 2.05467 -0.00002 -0.00001 0.00005 0.00004 2.05472 A2 2.14156 0.00003 -0.00008 -0.00017 -0.00025 2.14131 A3 2.08695 -0.00001 0.00010 0.00011 0.00021 2.08716 A4 2.11787 0.00001 0.00000 -0.00003 -0.00003 2.11784 A5 2.10849 0.00002 -0.00006 0.00004 -0.00002 2.10848 A6 2.05633 -0.00003 0.00003 -0.00001 0.00003 2.05636 A7 2.11520 0.00001 0.00001 0.00001 0.00003 2.11522 A8 2.07163 0.00001 0.00010 -0.00012 -0.00003 2.07161 A9 2.09623 -0.00002 -0.00011 0.00011 0.00000 2.09623 A10 2.10679 0.00000 0.00002 0.00003 0.00005 2.10684 A11 2.08843 -0.00001 -0.00004 -0.00002 -0.00006 2.08837 A12 2.08793 0.00001 0.00002 -0.00001 0.00000 2.08793 A13 2.11003 0.00000 0.00000 -0.00003 -0.00002 2.11000 A14 2.08739 0.00000 -0.00005 0.00001 -0.00004 2.08734 A15 2.08575 0.00000 0.00005 0.00002 0.00007 2.08582 A16 2.06177 -0.00001 -0.00003 -0.00004 -0.00006 2.06170 A17 2.10922 0.00000 -0.00006 -0.00008 -0.00014 2.10908 A18 2.11220 0.00001 0.00008 0.00012 0.00020 2.11240 A19 2.10020 -0.00001 -0.00004 -0.00004 -0.00008 2.10012 A20 2.10394 0.00002 0.00014 0.00037 0.00051 2.10445 A21 2.07903 -0.00001 -0.00010 -0.00033 -0.00043 2.07860 A22 2.10042 0.00000 -0.00003 -0.00013 -0.00016 2.10026 A23 2.10325 -0.00001 0.00002 -0.00002 0.00000 2.10325 A24 2.07948 0.00001 0.00001 0.00015 0.00016 2.07964 A25 2.09868 0.00000 0.00000 -0.00006 -0.00006 2.09862 A26 2.08510 0.00000 0.00001 -0.00010 -0.00009 2.08501 A27 2.09940 0.00000 -0.00001 0.00016 0.00015 2.09955 A28 2.09886 0.00000 -0.00001 -0.00007 -0.00008 2.09879 A29 2.08596 0.00000 0.00001 -0.00006 -0.00005 2.08591 A30 2.09836 0.00000 -0.00001 0.00013 0.00012 2.09848 A31 2.10333 0.00000 -0.00001 -0.00006 -0.00007 2.10327 A32 2.08399 0.00000 0.00001 0.00003 0.00004 2.08403 A33 2.09580 0.00000 0.00000 0.00002 0.00002 2.09582 A34 2.10306 0.00000 -0.00001 -0.00005 -0.00005 2.10301 A35 2.08427 0.00000 0.00001 0.00001 0.00002 2.08429 A36 2.09573 0.00000 0.00000 0.00003 0.00003 2.09577 A37 2.08283 0.00000 0.00001 0.00008 0.00009 2.08292 A38 2.10020 0.00000 0.00000 -0.00004 -0.00005 2.10016 A39 2.10015 0.00000 -0.00001 -0.00004 -0.00004 2.10010 A40 2.09896 -0.00001 -0.00004 -0.00008 -0.00012 2.09884 A41 2.10474 0.00000 0.00005 0.00003 0.00008 2.10482 A42 2.07944 0.00000 -0.00001 0.00005 0.00004 2.07948 A43 2.09878 0.00000 0.00002 -0.00005 -0.00003 2.09875 A44 2.08554 0.00000 0.00003 0.00000 0.00003 2.08557 A45 2.09886 0.00000 -0.00004 0.00005 0.00000 2.09886 A46 2.09857 0.00000 -0.00001 0.00000 -0.00002 2.09856 A47 2.08621 0.00000 0.00001 0.00003 0.00003 2.08624 A48 2.09841 0.00000 0.00001 -0.00002 -0.00002 2.09839 A49 2.10341 0.00000 -0.00001 0.00002 0.00001 2.10342 A50 2.08382 0.00000 0.00000 -0.00002 -0.00002 2.08380 A51 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A52 2.10350 0.00000 0.00002 -0.00004 -0.00003 2.10347 A53 2.08373 0.00000 -0.00001 0.00000 -0.00001 2.08372 A54 2.09586 0.00000 0.00000 0.00004 0.00004 2.09590 A55 2.08255 0.00000 -0.00001 0.00003 0.00002 2.08258 A56 2.10050 0.00000 0.00002 -0.00002 -0.00001 2.10049 A57 2.10013 0.00000 -0.00001 -0.00001 -0.00002 2.10012 A58 2.17351 -0.00001 0.00010 0.00010 0.00020 2.17371 A59 2.14875 0.00003 -0.00010 -0.00028 -0.00038 2.14837 A60 1.96092 -0.00002 0.00000 0.00018 0.00018 1.96110 A61 1.98140 -0.00003 -0.00004 -0.00011 -0.00015 1.98126 A62 1.83198 0.00002 0.00003 0.00006 0.00009 1.83207 A63 2.46980 0.00001 0.00001 0.00005 0.00006 2.46986 A64 1.97916 -0.00003 -0.00004 -0.00017 -0.00021 1.97895 A65 1.82641 0.00003 0.00004 0.00022 0.00025 1.82666 A66 2.47761 0.00000 0.00000 -0.00004 -0.00004 2.47757 A67 2.31022 -0.00003 -0.00015 0.00035 0.00020 2.31042 A68 2.09803 0.00003 0.00014 -0.00028 -0.00013 2.09789 A69 1.87494 0.00000 0.00001 -0.00008 -0.00007 1.87487 A70 2.18904 0.00001 0.00003 -0.00007 -0.00004 2.18900 A71 1.88635 -0.00001 0.00000 -0.00005 -0.00005 1.88630 A72 2.20780 0.00000 -0.00003 0.00012 0.00009 2.20789 A73 2.33260 0.00000 0.00001 -0.00013 -0.00011 2.33249 A74 1.85339 0.00000 0.00000 0.00002 0.00001 1.85340 A75 2.09720 0.00000 -0.00001 0.00011 0.00010 2.09730 A76 2.15233 0.00004 0.00016 -0.00024 -0.00009 2.15224 A77 2.16253 -0.00001 -0.00012 0.00032 0.00021 2.16274 A78 1.96833 -0.00003 -0.00004 -0.00008 -0.00012 1.96820 A79 2.01854 0.00000 0.00002 0.00004 0.00006 2.01860 A80 2.25672 0.00000 -0.00002 -0.00017 -0.00020 2.25652 A81 2.00793 0.00000 0.00000 0.00013 0.00013 2.00806 A82 2.09009 -0.00001 -0.00001 -0.00002 -0.00003 2.09006 A83 2.15114 0.00002 0.00005 -0.00018 -0.00013 2.15100 A84 2.04196 -0.00001 -0.00004 0.00020 0.00016 2.04212 A85 1.80480 0.00004 0.00002 0.00002 0.00004 1.80484 A86 1.79962 0.00004 0.00006 0.00013 0.00019 1.79981 A87 1.87997 0.00001 0.00000 0.00007 0.00007 1.88004 A88 2.20213 0.00000 0.00002 -0.00009 -0.00008 2.20206 A89 2.20108 0.00000 -0.00001 0.00002 0.00000 2.20109 A90 1.85124 -0.00001 -0.00003 -0.00031 -0.00032 1.85091 A91 2.20473 0.00001 -0.00019 0.00018 0.00002 2.20475 A92 2.22530 0.00000 -0.00001 0.00021 0.00023 2.22553 A93 1.84568 0.00000 -0.00001 0.00007 0.00005 1.84573 A94 2.23020 0.00001 0.00003 0.00000 0.00003 2.23023 A95 2.20730 -0.00001 -0.00002 -0.00006 -0.00008 2.20723 A96 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A97 2.13932 0.00002 0.00016 -0.00036 -0.00020 2.13912 A98 2.21374 -0.00002 -0.00016 0.00032 0.00016 2.21390 A99 3.13213 0.00001 -0.00005 0.00081 0.00077 3.13290 A100 3.12429 0.00000 0.00008 -0.00105 -0.00097 3.12332 A101 3.14282 0.00000 -0.00003 0.00018 0.00015 3.14296 A102 3.14108 0.00000 -0.00003 0.00008 0.00004 3.14112 D1 0.00181 0.00000 0.00035 -0.00001 0.00034 0.00215 D2 -3.10530 0.00001 0.00111 -0.00013 0.00098 -3.10432 D3 3.14065 0.00000 0.00025 0.00003 0.00028 3.14093 D4 0.03354 0.00001 0.00101 -0.00010 0.00092 0.03446 D5 -0.00904 0.00000 -0.00029 0.00020 -0.00009 -0.00913 D6 -3.13359 0.00000 -0.00016 -0.00008 -0.00025 -3.13384 D7 3.13522 0.00000 -0.00020 0.00016 -0.00003 3.13518 D8 0.01067 0.00000 -0.00007 -0.00012 -0.00019 0.01048 D9 -2.98980 0.00001 0.00683 0.00034 0.00717 -2.98263 D10 0.15197 0.00002 0.00699 0.00094 0.00793 0.15990 D11 0.14899 0.00001 0.00673 0.00038 0.00711 0.15610 D12 -2.99242 0.00002 0.00689 0.00098 0.00787 -2.98455 D13 0.00633 0.00000 -0.00014 -0.00011 -0.00025 0.00608 D14 -3.12586 0.00000 0.00006 0.00012 0.00018 -3.12568 D15 3.11443 -0.00001 -0.00088 0.00001 -0.00087 3.11356 D16 -0.01776 -0.00001 -0.00068 0.00024 -0.00044 -0.01820 D17 0.00821 0.00000 0.00002 -0.00026 -0.00024 0.00797 D18 -3.12663 0.00000 0.00012 -0.00005 0.00007 -3.12656 D19 3.13252 0.00000 -0.00010 0.00002 -0.00008 3.13244 D20 -0.00232 0.00000 -0.00001 0.00024 0.00023 -0.00209 D21 -0.00722 0.00000 -0.00013 0.00005 -0.00008 -0.00730 D22 3.13602 0.00000 -0.00010 0.00017 0.00007 3.13609 D23 3.12498 0.00000 -0.00033 -0.00019 -0.00052 3.12446 D24 -0.01497 0.00000 -0.00030 -0.00007 -0.00037 -0.01534 D25 0.00004 0.00000 0.00019 0.00013 0.00033 0.00037 D26 3.13998 0.00000 0.00016 0.00002 0.00017 3.14016 D27 3.13488 0.00000 0.00009 -0.00008 0.00001 3.13490 D28 -0.00836 0.00000 0.00006 -0.00020 -0.00014 -0.00850 D29 -0.60598 0.00001 0.00022 0.00077 0.00100 -0.60498 D30 2.52931 0.00001 0.00064 0.00155 0.00219 2.53150 D31 2.53731 0.00001 0.00026 0.00090 0.00116 2.53847 D32 -0.61059 0.00001 0.00068 0.00167 0.00235 -0.60824 D33 2.34210 0.00000 -0.00020 -0.00054 -0.00074 2.34136 D34 -0.80843 0.00001 -0.00018 -0.00050 -0.00067 -0.80910 D35 -0.79328 0.00000 -0.00060 -0.00131 -0.00191 -0.79519 D36 2.33938 0.00001 -0.00058 -0.00127 -0.00185 2.33753 D37 2.37164 0.00001 0.00031 -0.00002 0.00029 2.37193 D38 -0.78014 0.00001 0.00030 -0.00046 -0.00017 -0.78031 D39 -0.77619 0.00001 0.00072 0.00075 0.00147 -0.77472 D40 2.35522 0.00001 0.00071 0.00030 0.00101 2.35623 D41 3.13032 0.00000 0.00003 -0.00012 -0.00008 3.13024 D42 -0.00815 0.00000 0.00005 -0.00006 -0.00001 -0.00815 D43 -0.00246 0.00000 0.00002 -0.00016 -0.00014 -0.00260 D44 -3.14092 0.00000 0.00003 -0.00010 -0.00007 -3.14099 D45 3.13988 0.00000 0.00003 -0.00008 -0.00004 3.13983 D46 -0.00346 0.00000 0.00004 0.00004 0.00008 -0.00338 D47 -0.01055 0.00000 0.00005 -0.00004 0.00001 -0.01053 D48 3.12930 0.00000 0.00006 0.00008 0.00014 3.12944 D49 0.01176 0.00000 -0.00006 0.00022 0.00016 0.01192 D50 3.14132 0.00000 -0.00004 0.00015 0.00011 3.14144 D51 -3.13299 0.00000 -0.00008 0.00017 0.00009 -3.13290 D52 -0.00343 0.00000 -0.00005 0.00009 0.00004 -0.00339 D53 0.01443 0.00000 -0.00007 0.00016 0.00009 0.01452 D54 3.13926 0.00000 -0.00007 0.00022 0.00016 3.13942 D55 -3.12540 0.00000 -0.00008 0.00005 -0.00003 -3.12544 D56 -0.00057 0.00000 -0.00008 0.00011 0.00003 -0.00054 D57 -0.00796 0.00000 0.00004 -0.00010 -0.00005 -0.00801 D58 3.13638 0.00000 0.00005 -0.00016 -0.00011 3.13626 D59 -3.13744 0.00000 0.00002 -0.00002 -0.00001 -3.13744 D60 0.00689 0.00000 0.00002 -0.00009 -0.00007 0.00683 D61 -0.00513 0.00000 0.00002 -0.00010 -0.00007 -0.00520 D62 3.13373 0.00000 0.00002 -0.00003 -0.00001 3.13371 D63 -3.12986 0.00000 0.00002 -0.00016 -0.00014 -3.12999 D64 0.00900 0.00000 0.00001 -0.00009 -0.00008 0.00892 D65 3.12836 0.00000 0.00002 -0.00067 -0.00066 3.12770 D66 -0.01031 0.00000 0.00004 -0.00051 -0.00046 -0.01077 D67 -0.00319 0.00000 0.00003 -0.00024 -0.00021 -0.00340 D68 3.14132 0.00000 0.00006 -0.00007 -0.00001 3.14131 D69 3.14156 0.00000 0.00004 0.00057 0.00060 -3.14102 D70 0.00091 0.00000 0.00007 0.00033 0.00040 0.00131 D71 -0.01010 0.00000 0.00002 0.00012 0.00015 -0.00996 D72 3.13243 0.00000 0.00006 -0.00011 -0.00005 3.13237 D73 0.01234 0.00000 -0.00006 0.00018 0.00012 0.01245 D74 3.14087 0.00000 -0.00003 0.00025 0.00021 3.14108 D75 -3.13220 0.00000 -0.00009 0.00001 -0.00008 -3.13228 D76 -0.00367 0.00000 -0.00006 0.00008 0.00002 -0.00366 D77 0.01445 0.00000 -0.00005 0.00005 0.00000 0.01444 D78 3.14136 0.00000 -0.00004 0.00004 -0.00001 3.14135 D79 -3.12809 0.00000 -0.00009 0.00029 0.00020 -3.12789 D80 -0.00118 0.00000 -0.00008 0.00028 0.00020 -0.00098 D81 -0.00807 0.00000 0.00003 0.00000 0.00003 -0.00804 D82 3.13487 0.00000 0.00004 -0.00004 -0.00001 3.13486 D83 -3.13651 0.00000 0.00001 -0.00007 -0.00007 -3.13657 D84 0.00643 0.00000 0.00001 -0.00012 -0.00010 0.00633 D85 -0.00532 0.00000 0.00002 -0.00011 -0.00009 -0.00540 D86 3.13493 0.00000 0.00002 -0.00007 -0.00005 3.13488 D87 -3.13213 0.00000 0.00002 -0.00010 -0.00008 -3.13221 D88 0.00812 0.00000 0.00001 -0.00006 -0.00005 0.00807 D89 -3.13900 0.00000 0.00022 -0.00015 0.00008 -3.13893 D90 0.00243 -0.00001 0.00008 -0.00070 -0.00062 0.00181 D91 3.13725 0.00000 -0.00031 0.00002 -0.00030 3.13695 D92 0.05823 0.00000 0.00220 -0.00130 0.00090 0.05914 D93 -0.00419 0.00000 -0.00017 0.00055 0.00038 -0.00380 D94 -3.08320 0.00001 0.00234 -0.00076 0.00159 -3.08161 D95 -3.14097 -0.00001 -0.00007 -0.00059 -0.00065 3.14156 D96 -0.00276 -0.00001 -0.00015 -0.00028 -0.00043 -0.00319 D97 -0.00102 -0.00001 -0.00010 -0.00043 -0.00053 -0.00156 D98 3.13719 -0.00001 -0.00019 -0.00013 -0.00031 3.13688 D99 0.00026 0.00001 0.00005 0.00060 0.00065 0.00090 D100 -3.13878 0.00001 0.00010 0.00036 0.00046 -3.13832 D101 0.00105 0.00001 0.00014 0.00028 0.00042 0.00148 D102 -3.13728 0.00000 -0.00016 -0.00202 -0.00218 -3.13946 D103 3.14022 0.00001 0.00009 0.00051 0.00060 3.14082 D104 0.00189 0.00000 -0.00021 -0.00179 -0.00200 -0.00012 D105 0.00052 0.00001 0.00001 0.00039 0.00040 0.00092 D106 -3.13577 0.00001 0.00015 -0.00010 0.00005 -3.13572 D107 0.00396 0.00000 0.00018 -0.00016 0.00003 0.00399 D108 3.08200 0.00000 -0.00239 0.00118 -0.00120 3.08080 D109 3.14052 0.00000 0.00006 0.00030 0.00035 3.14087 D110 -0.06463 0.00000 -0.00251 0.00163 -0.00088 -0.06551 D111 -3.13854 0.00000 0.00100 0.00228 0.00328 -3.13526 D112 0.00389 0.00000 0.00104 0.00325 0.00429 0.00819 D113 0.00309 0.00000 0.00096 0.00222 0.00318 0.00627 D114 -3.13767 0.00000 0.00100 0.00320 0.00420 -3.13347 D115 -3.14133 0.00000 -0.00006 0.00033 0.00027 -3.14106 D116 0.00044 0.00000 0.00010 0.00029 0.00039 0.00082 D117 0.00024 0.00000 -0.00002 0.00038 0.00036 0.00059 D118 -3.14119 0.00000 0.00014 0.00034 0.00047 -3.14071 D119 3.14137 0.00000 0.00005 -0.00012 -0.00008 3.14130 D120 -0.00155 0.00000 -0.00012 -0.00036 -0.00048 -0.00203 D121 -0.00019 0.00000 0.00002 -0.00016 -0.00015 -0.00034 D122 3.14007 0.00000 -0.00015 -0.00040 -0.00055 3.13952 D123 -0.00009 0.00000 -0.00011 -0.00009 -0.00020 -0.00028 D124 -3.14149 0.00000 -0.00005 0.00010 0.00005 -3.14144 D125 3.14148 0.00000 -0.00007 0.00016 0.00009 3.14157 D126 0.00007 0.00000 -0.00001 0.00035 0.00034 0.00041 D127 -0.00019 0.00000 0.00002 -0.00045 -0.00043 -0.00062 D128 3.14123 0.00000 -0.00014 -0.00041 -0.00055 3.14068 D129 3.14137 0.00000 0.00006 -0.00020 -0.00014 3.14123 D130 -0.00039 0.00000 -0.00010 -0.00016 -0.00026 -0.00065 D131 -3.14116 0.00000 -0.00001 -0.00005 -0.00006 -3.14122 D132 0.00012 0.00000 -0.00004 -0.00006 -0.00010 0.00003 D133 0.00022 0.00000 -0.00006 -0.00027 -0.00033 -0.00011 D134 3.14151 0.00000 -0.00010 -0.00027 -0.00037 3.14113 D135 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D136 -3.14012 0.00000 0.00018 0.00013 0.00031 -3.13981 D137 -3.14136 0.00000 0.00004 0.00005 0.00009 -3.14127 D138 0.00163 0.00000 0.00022 0.00030 0.00052 0.00215 D139 -3.14063 0.00000 0.00012 0.00069 0.00080 -3.13982 D140 0.00021 0.00000 0.00008 -0.00019 -0.00011 0.00010 D141 3.14000 -0.00001 -0.00018 -0.00095 -0.00113 3.13888 D142 -0.00479 0.00000 0.00011 0.00131 0.00143 -0.00336 D143 -0.00083 0.00000 -0.00014 -0.00006 -0.00021 -0.00103 D144 3.13757 0.00000 0.00015 0.00220 0.00235 3.13991 D145 -3.14120 0.00000 0.00004 0.00018 0.00021 -3.14099 D146 0.00036 0.00000 0.00002 0.00023 0.00025 0.00061 D147 0.00008 0.00000 0.00000 0.00017 0.00017 0.00025 D148 -3.14154 0.00000 -0.00001 0.00022 0.00021 -3.14133 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.067861 0.001800 NO RMS Displacement 0.010057 0.001200 NO Predicted change in Energy=-3.416926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470027 -0.194301 -0.042536 2 6 0 2.103014 0.920376 0.530070 3 6 0 2.285586 -1.202348 -0.585186 4 6 0 3.485148 1.028953 0.559363 5 1 0 1.522970 1.711355 0.994004 6 6 0 3.665495 -1.095765 -0.566234 7 1 0 1.813783 -2.065506 -1.037233 8 6 0 4.295585 0.023548 0.006897 9 1 0 3.944811 1.893470 1.020999 10 1 0 4.268563 -1.881189 -1.004134 11 7 0 5.701009 0.134289 0.029314 12 6 0 6.324792 1.408971 -0.104473 13 6 0 7.369355 1.778661 0.751959 14 6 0 5.909147 2.303205 -1.099546 15 6 0 7.986189 3.018598 0.610869 16 1 0 7.695153 1.090744 1.522859 17 6 0 6.520527 3.547299 -1.224066 18 1 0 5.109151 2.018626 -1.772603 19 6 0 7.563588 3.911557 -0.373084 20 1 0 8.793508 3.290982 1.281465 21 1 0 6.189505 4.228158 -2.000367 22 1 0 8.042568 4.878052 -0.477157 23 6 0 6.516944 -1.022940 0.191917 24 6 0 7.654350 -1.202155 -0.605499 25 6 0 6.201271 -1.988160 1.157000 26 6 0 8.460299 -2.324131 -0.435334 27 1 0 7.903611 -0.459417 -1.353710 28 6 0 7.003627 -3.115036 1.309851 29 1 0 5.327772 -1.851575 1.783066 30 6 0 8.138509 -3.288975 0.518401 31 1 0 9.337269 -2.449186 -1.060583 32 1 0 6.746612 -3.853281 2.061282 33 1 0 8.764480 -4.164531 0.644315 34 6 0 0.022502 -0.338732 -0.088424 35 6 0 -1.921383 -1.117911 -0.351390 36 6 0 -2.122247 0.178258 0.083218 37 6 0 -5.487039 -0.732858 -0.223678 38 6 0 -7.652100 -1.351290 -0.431173 39 6 0 -7.617303 -0.014402 0.005729 40 1 0 -8.545176 -1.923259 -0.620414 41 6 0 -4.058795 -0.611086 -0.180719 42 6 0 -8.617206 0.938892 0.314257 43 1 0 -8.256321 1.912711 0.633103 44 6 0 -9.985570 0.811349 0.268591 45 6 0 -10.811275 1.916586 0.626483 46 6 0 -10.644454 -0.386746 -0.123997 47 7 0 -11.473324 2.819371 0.919064 48 7 0 -11.161545 -1.370364 -0.446408 49 7 0 -0.617613 -1.452897 -0.463429 50 7 0 -3.426179 0.510244 0.194212 51 6 0 -6.336157 -1.795245 -0.572390 52 1 0 -6.027580 -2.778526 -0.891924 53 7 0 -0.856301 0.686758 0.258502 54 1 0 -0.603648 1.624369 0.523129 55 7 0 -3.182705 -1.634200 -0.522669 56 1 0 -3.434183 -2.559914 -0.830733 57 7 0 -6.273795 0.321426 0.118791 58 1 0 -5.894221 1.210482 0.411741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975578 0.0236051 0.0222078 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3337.0771984744 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.69D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000019 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126492 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000420 -0.000025302 -0.000021496 2 6 0.000039030 0.000059108 0.000010487 3 6 -0.000028715 -0.000020805 0.000024821 4 6 -0.000008147 0.000006437 0.000025855 5 1 0.000020597 -0.000019518 0.000010108 6 6 0.000017653 0.000002288 -0.000031973 7 1 0.000015845 -0.000006553 -0.000013759 8 6 -0.000013950 -0.000014471 0.000030435 9 1 -0.000005401 0.000008405 -0.000004793 10 1 0.000001235 -0.000004912 0.000000724 11 7 0.000025776 -0.000001545 -0.000037370 12 6 -0.000015231 -0.000020702 0.000007544 13 6 0.000003398 -0.000012301 0.000016525 14 6 -0.000015789 0.000001840 -0.000015006 15 6 0.000014291 0.000005160 0.000013299 16 1 0.000012516 0.000007587 -0.000000155 17 6 -0.000016494 0.000013021 -0.000011220 18 1 -0.000001459 0.000012506 -0.000001083 19 6 0.000016907 0.000026052 0.000004648 20 1 0.000000676 0.000005134 0.000007795 21 1 0.000006086 0.000004934 -0.000005343 22 1 0.000003263 0.000005954 0.000001664 23 6 -0.000028142 0.000013249 0.000024172 24 6 0.000000779 0.000012479 -0.000017027 25 6 -0.000020307 0.000005481 0.000024382 26 6 0.000028247 0.000003438 -0.000024307 27 1 0.000009955 -0.000002727 0.000005869 28 6 -0.000010128 -0.000016828 0.000002619 29 1 -0.000004889 -0.000002131 -0.000007431 30 6 0.000021097 -0.000027506 -0.000002936 31 1 0.000001303 -0.000005742 -0.000007131 32 1 0.000004544 -0.000002823 0.000004001 33 1 0.000003713 -0.000005752 -0.000000312 34 6 0.000020169 -0.000027740 -0.000076681 35 6 -0.000070183 0.000055772 -0.000007304 36 6 -0.000050130 0.000027064 -0.000006239 37 6 -0.000030903 0.000055579 0.000050430 38 6 -0.000020078 -0.000023686 0.000025289 39 6 -0.000015447 -0.000005234 -0.000026014 40 1 0.000019216 -0.000007128 0.000005644 41 6 0.000026771 0.000170142 0.000007637 42 6 0.000032426 0.000009001 -0.000003042 43 1 -0.000004580 0.000005095 -0.000002069 44 6 -0.000035261 0.000021594 0.000007599 45 6 -0.000125551 0.000059040 0.000043021 46 6 -0.000007045 -0.000075159 -0.000038660 47 7 0.000086827 -0.000075757 -0.000032968 48 7 0.000000727 0.000085235 0.000032060 49 7 0.000105968 0.000007107 0.000062924 50 7 -0.000048884 -0.000039054 0.000003511 51 6 0.000029071 -0.000045107 -0.000059438 52 1 -0.000001418 -0.000011882 -0.000009558 53 7 -0.000143979 -0.000135860 0.000012107 54 1 -0.000003972 0.000007777 -0.000016482 55 7 0.000096173 -0.000049411 -0.000008346 56 1 0.000000374 -0.000016725 0.000000255 57 7 0.000090704 -0.000026199 0.000011471 58 1 -0.000028834 0.000032080 0.000011248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170142 RMS 0.000036040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116500 RMS 0.000026529 Search for a local minimum. Step number 48 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 DE= -3.17D-07 DEPred=-3.42D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.86D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00074 0.00159 0.00305 0.00491 0.00886 Eigenvalues --- 0.01372 0.01469 0.01703 0.01746 0.01820 Eigenvalues --- 0.01841 0.01856 0.01872 0.01889 0.01900 Eigenvalues --- 0.01917 0.01939 0.01962 0.02015 0.02043 Eigenvalues --- 0.02059 0.02076 0.02085 0.02091 0.02099 Eigenvalues --- 0.02113 0.02117 0.02135 0.02138 0.02145 Eigenvalues --- 0.02147 0.02152 0.02154 0.02158 0.02171 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02198 0.02205 Eigenvalues --- 0.02244 0.02307 0.02422 0.02427 0.02891 Eigenvalues --- 0.03653 0.04279 0.04714 0.04916 0.04932 Eigenvalues --- 0.06068 0.06686 0.09273 0.11544 0.14155 Eigenvalues --- 0.15311 0.15856 0.15894 0.15963 0.15987 Eigenvalues --- 0.15993 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16016 0.16022 Eigenvalues --- 0.16030 0.16086 0.18426 0.19272 0.21090 Eigenvalues --- 0.21318 0.21767 0.21995 0.22043 0.22092 Eigenvalues --- 0.22297 0.22737 0.23041 0.23051 0.23340 Eigenvalues --- 0.23749 0.24023 0.24179 0.24437 0.24611 Eigenvalues --- 0.24671 0.24965 0.25000 0.25055 0.25073 Eigenvalues --- 0.25346 0.26726 0.28406 0.29507 0.29995 Eigenvalues --- 0.35248 0.35417 0.35478 0.35481 0.35483 Eigenvalues --- 0.35509 0.35555 0.35589 0.35598 0.35604 Eigenvalues --- 0.35613 0.35670 0.35687 0.35712 0.35724 Eigenvalues --- 0.36102 0.36251 0.36446 0.37538 0.37932 Eigenvalues --- 0.39348 0.40087 0.40267 0.40864 0.41296 Eigenvalues --- 0.41392 0.41717 0.41932 0.42002 0.42175 Eigenvalues --- 0.42243 0.42270 0.42392 0.43043 0.43499 Eigenvalues --- 0.44232 0.44323 0.45025 0.45174 0.45595 Eigenvalues --- 0.45828 0.45896 0.45984 0.46106 0.46332 Eigenvalues --- 0.46509 0.46570 0.46769 0.46794 0.46891 Eigenvalues --- 0.47099 0.47855 0.48496 0.48688 0.49508 Eigenvalues --- 0.50933 0.53464 0.53979 0.54236 0.55414 Eigenvalues --- 0.59875 1.26694 1.30189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.90242804D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05846 0.82751 0.04249 0.00000 0.07155 Iteration 1 RMS(Cart)= 0.00427800 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65307 0.00008 0.00018 -0.00003 0.00016 2.65322 R2 2.65623 0.00003 0.00002 0.00004 0.00006 2.65630 R3 2.75038 0.00008 0.00023 -0.00002 0.00021 2.75058 R4 2.62049 0.00000 0.00001 0.00000 0.00001 2.62049 R5 2.05045 -0.00002 -0.00007 0.00001 -0.00006 2.05039 R6 2.61566 0.00003 0.00008 -0.00003 0.00005 2.61571 R7 2.04579 0.00000 0.00001 0.00000 0.00000 2.04579 R8 2.65429 0.00002 -0.00001 0.00002 0.00001 2.65429 R9 2.04561 0.00000 0.00001 0.00000 0.00001 2.04562 R10 2.65797 0.00002 -0.00003 0.00003 0.00000 2.65797 R11 2.04609 0.00000 0.00001 0.00000 0.00001 2.04611 R12 2.66444 0.00004 0.00022 -0.00002 0.00020 2.66464 R13 2.69365 0.00004 -0.00006 0.00005 -0.00001 2.69364 R14 2.69335 0.00003 0.00005 0.00000 0.00004 2.69340 R15 2.64646 0.00004 0.00011 -0.00001 0.00010 2.64657 R16 2.64736 0.00005 0.00012 0.00001 0.00014 2.64750 R17 2.63062 0.00003 0.00005 0.00001 0.00005 2.63067 R18 2.04725 0.00000 -0.00001 0.00000 -0.00001 2.04724 R19 2.63009 0.00003 0.00004 -0.00001 0.00003 2.63012 R20 2.04753 0.00000 0.00000 0.00000 -0.00001 2.04752 R21 2.63488 0.00002 0.00003 -0.00001 0.00001 2.63490 R22 2.04899 0.00001 0.00002 0.00000 0.00002 2.04900 R23 2.63536 0.00003 0.00004 0.00001 0.00005 2.63541 R24 2.04910 0.00001 0.00002 0.00000 0.00002 2.04912 R25 2.04786 0.00001 0.00001 0.00001 0.00002 2.04788 R26 2.64675 0.00004 0.00009 0.00000 0.00010 2.64685 R27 2.64743 0.00003 0.00004 0.00002 0.00006 2.64748 R28 2.63028 0.00003 0.00006 -0.00001 0.00005 2.63033 R29 2.04720 0.00000 -0.00001 0.00000 -0.00001 2.04719 R30 2.63004 0.00004 0.00006 0.00000 0.00005 2.63009 R31 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63485 0.00003 0.00007 0.00000 0.00006 2.63491 R33 2.04898 0.00001 0.00001 0.00000 0.00001 2.04899 R34 2.63521 0.00003 0.00005 0.00000 0.00006 2.63526 R35 2.04903 0.00000 0.00001 0.00000 0.00001 2.04905 R36 2.04780 0.00001 0.00001 0.00000 0.00002 2.04781 R37 2.52951 -0.00007 -0.00012 0.00002 -0.00010 2.52941 R38 2.63499 0.00006 0.00010 -0.00001 0.00008 2.63507 R39 2.61116 -0.00003 -0.00005 0.00002 -0.00002 2.61114 R40 2.55259 0.00009 0.00022 -0.00005 0.00018 2.55277 R41 2.59576 -0.00007 -0.00013 -0.00001 -0.00014 2.59562 R42 2.55132 0.00000 0.00002 -0.00002 0.00000 2.55132 R43 2.59926 -0.00007 -0.00017 0.00000 -0.00017 2.59909 R44 2.71000 0.00001 0.00003 -0.00001 0.00003 2.71003 R45 2.65321 0.00004 0.00009 0.00003 0.00011 2.65332 R46 2.56877 -0.00001 -0.00005 -0.00004 -0.00009 2.56868 R47 2.65865 0.00004 0.00002 0.00002 0.00004 2.65870 R48 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R49 2.63801 0.00002 0.00005 -0.00001 0.00004 2.63805 R50 2.67499 0.00006 0.00008 0.00003 0.00010 2.67509 R51 2.62568 0.00005 0.00013 0.00004 0.00017 2.62585 R52 2.53404 -0.00009 -0.00021 -0.00003 -0.00024 2.53379 R53 2.62612 0.00010 0.00030 0.00005 0.00035 2.62647 R54 2.05296 0.00000 0.00002 0.00000 0.00001 2.05297 R55 2.59848 0.00008 0.00006 0.00005 0.00011 2.59858 R56 2.69339 0.00001 0.00005 -0.00001 0.00003 2.69342 R57 2.68825 0.00000 0.00000 0.00000 0.00001 2.68826 R58 2.18665 -0.00012 -0.00009 -0.00002 -0.00011 2.18654 R59 2.18657 -0.00008 -0.00006 -0.00002 -0.00008 2.18649 R60 2.03895 0.00001 0.00002 0.00000 0.00002 2.03897 R61 1.90195 0.00000 -0.00001 0.00003 0.00002 1.90196 R62 1.90393 0.00002 0.00002 0.00000 0.00002 1.90395 R63 1.90883 0.00002 0.00002 0.00000 0.00002 1.90885 A1 2.05472 -0.00003 -0.00006 -0.00001 -0.00007 2.05465 A2 2.14131 0.00004 0.00018 0.00004 0.00022 2.14152 A3 2.08716 -0.00002 -0.00012 -0.00003 -0.00015 2.08701 A4 2.11784 0.00001 0.00004 0.00000 0.00004 2.11788 A5 2.10848 0.00000 -0.00001 0.00002 0.00001 2.10849 A6 2.05636 -0.00002 -0.00003 -0.00002 -0.00005 2.05631 A7 2.11522 0.00001 -0.00001 0.00001 0.00000 2.11522 A8 2.07161 0.00002 0.00015 -0.00005 0.00010 2.07171 A9 2.09623 -0.00002 -0.00015 0.00004 -0.00011 2.09613 A10 2.10684 0.00000 -0.00003 0.00001 -0.00002 2.10682 A11 2.08837 -0.00001 0.00000 -0.00001 0.00000 2.08837 A12 2.08793 0.00001 0.00003 0.00000 0.00003 2.08796 A13 2.11000 0.00001 0.00003 0.00000 0.00002 2.11003 A14 2.08734 -0.00001 -0.00001 0.00002 0.00000 2.08735 A15 2.08582 0.00000 -0.00001 -0.00001 -0.00003 2.08579 A16 2.06170 0.00000 0.00003 -0.00001 0.00002 2.06172 A17 2.10908 0.00001 0.00008 0.00003 0.00011 2.10919 A18 2.11240 -0.00001 -0.00011 -0.00002 -0.00013 2.11227 A19 2.10012 0.00000 0.00002 0.00000 0.00002 2.10014 A20 2.10445 -0.00003 -0.00039 0.00004 -0.00035 2.10410 A21 2.07860 0.00003 0.00037 -0.00005 0.00032 2.07892 A22 2.10026 0.00001 0.00014 0.00000 0.00014 2.10040 A23 2.10325 0.00001 0.00001 -0.00003 -0.00001 2.10323 A24 2.07964 -0.00002 -0.00015 0.00003 -0.00012 2.07952 A25 2.09862 0.00001 0.00006 -0.00002 0.00004 2.09866 A26 2.08501 0.00001 0.00011 0.00000 0.00011 2.08511 A27 2.09955 -0.00002 -0.00017 0.00002 -0.00015 2.09940 A28 2.09879 0.00001 0.00007 -0.00001 0.00006 2.09884 A29 2.08591 0.00001 0.00007 -0.00002 0.00005 2.08596 A30 2.09848 -0.00002 -0.00014 0.00003 -0.00011 2.09838 A31 2.10327 0.00001 0.00006 -0.00001 0.00005 2.10332 A32 2.08403 0.00000 -0.00004 0.00002 -0.00002 2.08401 A33 2.09582 -0.00001 -0.00002 -0.00001 -0.00003 2.09579 A34 2.10301 0.00001 0.00005 -0.00001 0.00003 2.10304 A35 2.08429 0.00000 -0.00002 0.00002 0.00000 2.08429 A36 2.09577 -0.00001 -0.00003 -0.00001 -0.00004 2.09573 A37 2.08292 -0.00001 -0.00008 0.00002 -0.00006 2.08286 A38 2.10016 0.00000 0.00004 -0.00001 0.00003 2.10019 A39 2.10010 0.00000 0.00004 -0.00001 0.00003 2.10013 A40 2.09884 0.00000 0.00010 -0.00003 0.00008 2.09891 A41 2.10482 0.00001 -0.00005 0.00002 -0.00003 2.10479 A42 2.07948 -0.00001 -0.00005 0.00000 -0.00005 2.07944 A43 2.09875 0.00001 0.00004 0.00000 0.00004 2.09879 A44 2.08557 0.00000 0.00001 -0.00001 0.00000 2.08557 A45 2.09886 -0.00002 -0.00005 0.00001 -0.00004 2.09882 A46 2.09856 0.00000 0.00001 0.00000 0.00001 2.09856 A47 2.08624 0.00000 -0.00001 -0.00002 -0.00003 2.08621 A48 2.09839 0.00000 0.00000 0.00002 0.00002 2.09841 A49 2.10342 0.00000 -0.00001 0.00000 -0.00001 2.10341 A50 2.08380 0.00001 0.00001 0.00001 0.00002 2.08382 A51 2.09589 0.00000 -0.00001 -0.00001 -0.00001 2.09588 A52 2.10347 0.00001 0.00004 -0.00001 0.00003 2.10351 A53 2.08372 0.00000 0.00000 0.00001 0.00001 2.08373 A54 2.09590 -0.00001 -0.00004 -0.00001 -0.00004 2.09585 A55 2.08258 -0.00001 -0.00004 0.00001 -0.00002 2.08255 A56 2.10049 0.00000 0.00002 -0.00001 0.00002 2.10051 A57 2.10012 0.00000 0.00001 0.00000 0.00001 2.10012 A58 2.17371 -0.00001 -0.00011 -0.00002 -0.00012 2.17359 A59 2.14837 0.00007 0.00028 0.00003 0.00032 2.14869 A60 1.96110 -0.00006 -0.00017 -0.00001 -0.00019 1.96091 A61 1.98126 0.00004 0.00008 -0.00004 0.00005 1.98130 A62 1.83207 -0.00003 -0.00004 0.00002 -0.00002 1.83205 A63 2.46986 -0.00001 -0.00004 0.00001 -0.00003 2.46983 A64 1.97895 0.00007 0.00015 -0.00003 0.00012 1.97908 A65 1.82666 -0.00007 -0.00018 0.00002 -0.00016 1.82650 A66 2.47757 0.00000 0.00003 0.00000 0.00004 2.47760 A67 2.31042 -0.00007 -0.00037 -0.00002 -0.00039 2.31003 A68 2.09789 0.00005 0.00029 0.00003 0.00032 2.09821 A69 1.87487 0.00002 0.00007 0.00000 0.00007 1.87494 A70 2.18900 0.00001 0.00008 0.00000 0.00008 2.18908 A71 1.88630 0.00000 0.00003 0.00001 0.00004 1.88635 A72 2.20789 -0.00002 -0.00012 0.00000 -0.00012 2.20776 A73 2.33249 0.00005 0.00009 0.00009 0.00018 2.33267 A74 1.85340 -0.00001 -0.00001 -0.00003 -0.00003 1.85337 A75 2.09730 -0.00004 -0.00009 -0.00006 -0.00015 2.09714 A76 2.15224 0.00003 0.00026 0.00003 0.00029 2.15253 A77 2.16274 -0.00005 -0.00032 -0.00002 -0.00034 2.16240 A78 1.96820 0.00002 0.00006 -0.00001 0.00006 1.96826 A79 2.01860 -0.00004 -0.00002 -0.00006 -0.00008 2.01852 A80 2.25652 0.00009 0.00014 0.00011 0.00025 2.25677 A81 2.00806 -0.00005 -0.00012 -0.00005 -0.00017 2.00789 A82 2.09006 -0.00001 0.00001 -0.00002 -0.00001 2.09006 A83 2.15100 0.00006 0.00021 -0.00001 0.00019 2.15120 A84 2.04212 -0.00005 -0.00022 0.00003 -0.00019 2.04193 A85 1.80484 -0.00001 0.00000 0.00004 0.00004 1.80488 A86 1.79981 -0.00005 -0.00011 0.00003 -0.00008 1.79974 A87 1.88004 -0.00001 -0.00006 0.00000 -0.00006 1.87998 A88 2.20206 0.00001 0.00008 0.00001 0.00009 2.20215 A89 2.20109 0.00000 -0.00002 -0.00001 -0.00003 2.20105 A90 1.85091 0.00010 0.00027 -0.00001 0.00027 1.85118 A91 2.20475 -0.00004 -0.00021 0.00008 -0.00010 2.20465 A92 2.22553 -0.00005 -0.00021 -0.00007 -0.00025 2.22528 A93 1.84573 -0.00001 -0.00006 -0.00002 -0.00008 1.84565 A94 2.23023 0.00000 0.00002 0.00000 0.00003 2.23025 A95 2.20723 0.00001 0.00004 0.00002 0.00005 2.20728 A96 1.93016 -0.00001 -0.00004 0.00002 -0.00002 1.93015 A97 2.13912 0.00004 0.00037 0.00001 0.00038 2.13950 A98 2.21390 -0.00003 -0.00034 -0.00003 -0.00036 2.21354 A99 3.13290 -0.00006 -0.00074 0.00015 -0.00059 3.13231 A100 3.12332 0.00009 0.00094 0.00017 0.00111 3.12443 A101 3.14296 -0.00002 -0.00016 0.00003 -0.00013 3.14284 A102 3.14112 -0.00001 -0.00007 0.00005 -0.00002 3.14110 D1 0.00215 0.00000 -0.00001 0.00001 0.00000 0.00214 D2 -3.10432 0.00001 0.00010 0.00001 0.00011 -3.10421 D3 3.14093 0.00000 -0.00006 0.00007 0.00001 3.14094 D4 0.03446 0.00001 0.00004 0.00008 0.00013 0.03458 D5 -0.00913 -0.00001 -0.00014 -0.00002 -0.00016 -0.00929 D6 -3.13384 0.00000 0.00012 0.00003 0.00015 -3.13368 D7 3.13518 -0.00001 -0.00009 -0.00008 -0.00017 3.13501 D8 0.01048 0.00000 0.00017 -0.00003 0.00014 0.01061 D9 -2.98263 0.00002 -0.00073 -0.00022 -0.00095 -2.98359 D10 0.15990 0.00001 -0.00131 -0.00017 -0.00148 0.15842 D11 0.15610 0.00002 -0.00079 -0.00015 -0.00094 0.15516 D12 -2.98455 0.00001 -0.00136 -0.00010 -0.00147 -2.98602 D13 0.00608 0.00001 0.00008 0.00001 0.00008 0.00616 D14 -3.12568 0.00000 -0.00018 -0.00006 -0.00023 -3.12591 D15 3.11356 0.00000 -0.00002 0.00000 -0.00002 3.11354 D16 -0.01820 -0.00001 -0.00028 -0.00007 -0.00034 -0.01854 D17 0.00797 0.00001 0.00022 0.00002 0.00024 0.00821 D18 -3.12656 0.00001 -0.00001 0.00001 0.00000 -3.12655 D19 3.13244 0.00000 -0.00004 -0.00004 -0.00007 3.13236 D20 -0.00209 -0.00001 -0.00027 -0.00004 -0.00031 -0.00240 D21 -0.00730 -0.00001 0.00000 -0.00001 -0.00001 -0.00731 D22 3.13609 -0.00001 -0.00011 -0.00015 -0.00025 3.13584 D23 3.12446 0.00000 0.00025 0.00006 0.00031 3.12477 D24 -0.01534 0.00000 0.00015 -0.00008 0.00006 -0.01527 D25 0.00037 0.00000 -0.00015 0.00000 -0.00015 0.00021 D26 3.14016 0.00000 -0.00004 0.00013 0.00009 3.14025 D27 3.13490 0.00000 0.00008 0.00000 0.00009 3.13498 D28 -0.00850 0.00001 0.00019 0.00014 0.00033 -0.00817 D29 -0.60498 0.00001 -0.00098 0.00037 -0.00061 -0.60559 D30 2.53150 0.00001 -0.00182 0.00007 -0.00175 2.52975 D31 2.53847 0.00000 -0.00109 0.00023 -0.00086 2.53760 D32 -0.60824 0.00000 -0.00193 -0.00007 -0.00200 -0.61024 D33 2.34136 0.00000 0.00070 -0.00034 0.00036 2.34172 D34 -0.80910 0.00000 0.00070 -0.00031 0.00040 -0.80871 D35 -0.79519 0.00000 0.00153 -0.00004 0.00149 -0.79370 D36 2.33753 0.00000 0.00153 -0.00001 0.00152 2.33905 D37 2.37193 0.00000 0.00020 0.00025 0.00045 2.37238 D38 -0.78031 0.00001 0.00063 0.00020 0.00083 -0.77948 D39 -0.77472 0.00000 -0.00063 -0.00005 -0.00068 -0.77540 D40 2.35623 0.00000 -0.00019 -0.00010 -0.00029 2.35594 D41 3.13024 0.00000 0.00014 -0.00001 0.00012 3.13036 D42 -0.00815 0.00000 0.00011 0.00005 0.00015 -0.00800 D43 -0.00260 0.00000 0.00013 -0.00005 0.00009 -0.00251 D44 -3.14099 0.00000 0.00010 0.00001 0.00011 -3.14087 D45 3.13983 0.00000 0.00003 -0.00004 0.00000 3.13983 D46 -0.00338 0.00000 -0.00005 0.00003 -0.00002 -0.00340 D47 -0.01053 0.00000 0.00004 0.00000 0.00003 -0.01050 D48 3.12944 0.00000 -0.00005 0.00007 0.00002 3.12946 D49 0.01192 0.00000 -0.00020 0.00006 -0.00014 0.01178 D50 3.14144 0.00000 -0.00015 0.00001 -0.00015 3.14129 D51 -3.13290 0.00000 -0.00016 0.00000 -0.00016 -3.13307 D52 -0.00339 0.00000 -0.00012 -0.00005 -0.00017 -0.00356 D53 0.01452 0.00000 -0.00015 0.00004 -0.00010 0.01441 D54 3.13942 0.00000 -0.00021 0.00000 -0.00021 3.13921 D55 -3.12544 0.00000 -0.00006 -0.00003 -0.00009 -3.12553 D56 -0.00054 0.00000 -0.00013 -0.00007 -0.00020 -0.00074 D57 -0.00801 0.00000 0.00009 -0.00002 0.00006 -0.00794 D58 3.13626 0.00000 0.00014 -0.00003 0.00011 3.13637 D59 -3.13744 0.00000 0.00004 0.00003 0.00007 -3.13737 D60 0.00683 0.00000 0.00010 0.00002 0.00012 0.00694 D61 -0.00520 0.00000 0.00009 -0.00003 0.00006 -0.00515 D62 3.13371 0.00000 0.00003 -0.00002 0.00001 3.13373 D63 -3.12999 0.00000 0.00016 0.00001 0.00017 -3.12983 D64 0.00892 0.00000 0.00010 0.00002 0.00012 0.00905 D65 3.12770 0.00001 0.00064 -0.00004 0.00060 3.12830 D66 -0.01077 0.00001 0.00051 0.00003 0.00053 -0.01024 D67 -0.00340 0.00000 0.00021 0.00001 0.00022 -0.00318 D68 3.14131 0.00000 0.00008 0.00008 0.00016 3.14147 D69 -3.14102 -0.00001 -0.00054 0.00001 -0.00053 -3.14155 D70 0.00131 0.00000 -0.00032 0.00003 -0.00029 0.00102 D71 -0.00996 0.00000 -0.00011 -0.00004 -0.00014 -0.01010 D72 3.13237 0.00000 0.00011 -0.00002 0.00009 3.13246 D73 0.01245 0.00000 -0.00016 0.00003 -0.00013 0.01232 D74 3.14108 0.00000 -0.00024 0.00001 -0.00024 3.14084 D75 -3.13228 0.00000 -0.00003 -0.00004 -0.00007 -3.13235 D76 -0.00366 0.00000 -0.00011 -0.00006 -0.00017 -0.00383 D77 0.01444 0.00000 -0.00005 0.00003 -0.00002 0.01443 D78 3.14135 0.00000 -0.00006 0.00000 -0.00006 3.14129 D79 -3.12789 -0.00001 -0.00027 0.00001 -0.00026 -3.12815 D80 -0.00098 -0.00001 -0.00027 -0.00002 -0.00030 -0.00128 D81 -0.00804 0.00000 0.00000 -0.00003 -0.00003 -0.00807 D82 3.13486 0.00000 0.00003 -0.00002 0.00001 3.13488 D83 -3.13657 0.00000 0.00009 -0.00001 0.00007 -3.13650 D84 0.00633 0.00000 0.00012 0.00000 0.00012 0.00645 D85 -0.00540 0.00000 0.00010 0.00000 0.00011 -0.00530 D86 3.13488 0.00000 0.00007 -0.00001 0.00006 3.13494 D87 -3.13221 0.00000 0.00011 0.00004 0.00015 -3.13206 D88 0.00807 0.00000 0.00008 0.00003 0.00011 0.00818 D89 -3.13893 0.00001 0.00010 0.00003 0.00013 -3.13880 D90 0.00181 0.00002 0.00062 -0.00002 0.00060 0.00241 D91 3.13695 -0.00001 0.00000 -0.00012 -0.00012 3.13683 D92 0.05914 0.00001 0.00129 -0.00002 0.00128 0.06041 D93 -0.00380 -0.00002 -0.00051 -0.00008 -0.00059 -0.00439 D94 -3.08161 0.00000 0.00078 0.00002 0.00081 -3.08081 D95 3.14156 0.00000 0.00052 -0.00015 0.00037 -3.14125 D96 -0.00319 0.00000 0.00022 -0.00016 0.00006 -0.00313 D97 -0.00156 0.00000 0.00040 -0.00021 0.00019 -0.00137 D98 3.13688 0.00000 0.00010 -0.00022 -0.00012 3.13675 D99 0.00090 -0.00001 -0.00051 0.00011 -0.00041 0.00050 D100 -3.13832 -0.00001 -0.00033 0.00021 -0.00012 -3.13844 D101 0.00148 0.00000 -0.00027 0.00017 -0.00010 0.00138 D102 -3.13946 0.00001 0.00215 -0.00048 0.00168 -3.13778 D103 3.14082 0.00000 -0.00045 0.00008 -0.00037 3.14045 D104 -0.00012 0.00000 0.00198 -0.00057 0.00141 0.00129 D105 0.00092 0.00000 -0.00035 0.00015 -0.00019 0.00072 D106 -3.13572 0.00000 0.00013 0.00016 0.00030 -3.13542 D107 0.00399 0.00001 0.00017 0.00013 0.00030 0.00429 D108 3.08080 -0.00001 -0.00115 0.00004 -0.00111 3.07968 D109 3.14087 0.00001 -0.00028 0.00012 -0.00016 3.14071 D110 -0.06551 -0.00001 -0.00160 0.00003 -0.00157 -0.06708 D111 -3.13526 0.00000 -0.00251 -0.00014 -0.00265 -3.13791 D112 0.00819 -0.00002 -0.00339 -0.00020 -0.00360 0.00459 D113 0.00627 0.00000 -0.00243 -0.00019 -0.00262 0.00365 D114 -3.13347 -0.00001 -0.00332 -0.00025 -0.00357 -3.13703 D115 -3.14106 -0.00001 -0.00029 0.00004 -0.00026 -3.14131 D116 0.00082 0.00000 -0.00030 -0.00003 -0.00033 0.00050 D117 0.00059 -0.00001 -0.00036 0.00008 -0.00029 0.00031 D118 -3.14071 0.00000 -0.00037 0.00001 -0.00036 -3.14107 D119 3.14130 0.00000 0.00008 -0.00004 0.00004 3.14134 D120 -0.00203 0.00000 0.00036 -0.00009 0.00027 -0.00176 D121 -0.00034 0.00000 0.00014 -0.00007 0.00007 -0.00028 D122 3.13952 0.00000 0.00042 -0.00013 0.00029 3.13981 D123 -0.00028 0.00000 0.00013 -0.00005 0.00008 -0.00020 D124 -3.14144 -0.00001 -0.00008 0.00000 -0.00008 -3.14152 D125 3.14157 -0.00001 -0.00015 -0.00005 -0.00019 3.14138 D126 0.00041 -0.00002 -0.00036 0.00001 -0.00035 0.00006 D127 -0.00062 0.00002 0.00045 -0.00005 0.00039 -0.00023 D128 3.14068 0.00001 0.00045 0.00002 0.00047 3.14115 D129 3.14123 0.00001 0.00016 -0.00004 0.00012 3.14135 D130 -0.00065 0.00000 0.00017 0.00002 0.00019 -0.00046 D131 -3.14122 0.00000 0.00004 0.00002 0.00006 -3.14115 D132 0.00003 0.00000 0.00005 0.00004 0.00010 0.00012 D133 -0.00011 0.00000 0.00027 -0.00004 0.00023 0.00013 D134 3.14113 0.00000 0.00029 -0.00002 0.00027 3.14140 D135 -0.00004 0.00001 0.00013 0.00004 0.00017 0.00013 D136 -3.13981 0.00001 -0.00016 0.00010 -0.00007 -3.13987 D137 -3.14127 0.00000 -0.00004 0.00008 0.00004 -3.14122 D138 0.00215 0.00000 -0.00034 0.00014 -0.00020 0.00195 D139 -3.13982 -0.00001 -0.00064 -0.00009 -0.00073 -3.14055 D140 0.00010 0.00001 0.00016 -0.00003 0.00012 0.00022 D141 3.13888 0.00001 0.00088 -0.00004 0.00084 3.13972 D142 -0.00336 0.00000 -0.00150 0.00060 -0.00090 -0.00427 D143 -0.00103 -0.00001 0.00008 -0.00009 -0.00001 -0.00105 D144 3.13991 -0.00001 -0.00231 0.00055 -0.00176 3.13815 D145 -3.14099 0.00000 -0.00017 -0.00003 -0.00020 -3.14119 D146 0.00061 0.00000 -0.00021 0.00000 -0.00021 0.00040 D147 0.00025 0.00000 -0.00016 -0.00001 -0.00017 0.00009 D148 -3.14133 0.00000 -0.00019 0.00002 -0.00018 -3.14151 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.028691 0.001800 NO RMS Displacement 0.004279 0.001200 NO Predicted change in Energy=-3.292739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470382 -0.192780 -0.043769 2 6 0 2.103756 0.921737 0.528925 3 6 0 2.285728 -1.201317 -0.585911 4 6 0 3.485934 1.029654 0.558770 5 1 0 1.523968 1.713027 0.992571 6 6 0 3.665700 -1.095274 -0.566560 7 1 0 1.813818 -2.064314 -1.038158 8 6 0 4.296093 0.023794 0.006716 9 1 0 3.945816 1.894141 1.020254 10 1 0 4.268600 -1.881056 -1.004069 11 7 0 5.701675 0.133849 0.029338 12 6 0 6.326157 1.408084 -0.105398 13 6 0 7.371074 1.777964 0.750606 14 6 0 5.910840 2.301914 -1.101074 15 6 0 7.988424 3.017571 0.608583 16 1 0 7.696845 1.090520 1.521932 17 6 0 6.522850 3.545616 -1.226595 18 1 0 5.110603 2.017360 -1.773851 19 6 0 7.566182 3.910046 -0.375974 20 1 0 8.795892 3.290089 1.278961 21 1 0 6.192185 4.226014 -2.003464 22 1 0 8.045637 4.876232 -0.480821 23 6 0 6.516562 -1.023783 0.194510 24 6 0 7.654447 -1.205397 -0.601771 25 6 0 6.199122 -1.987310 1.160748 26 6 0 8.458949 -2.328132 -0.429548 27 1 0 7.905186 -0.463952 -1.350760 28 6 0 7.000087 -3.114920 1.315720 29 1 0 5.325232 -1.848925 1.785870 30 6 0 8.135321 -3.291334 0.525271 31 1 0 9.336158 -2.455140 -1.054079 32 1 0 6.741750 -3.851798 2.068049 33 1 0 8.760149 -4.167482 0.652814 34 6 0 0.022725 -0.336750 -0.090366 35 6 0 -1.921263 -1.115292 -0.354957 36 6 0 -2.122197 0.180420 0.080939 37 6 0 -5.486874 -0.730391 -0.227553 38 6 0 -7.651515 -1.349770 -0.436772 39 6 0 -7.617662 -0.014588 0.005463 40 1 0 -8.544132 -1.921767 -0.628034 41 6 0 -4.058653 -0.608170 -0.184616 42 6 0 -8.618093 0.936838 0.318263 43 1 0 -8.257623 1.909610 0.640773 44 6 0 -9.986484 0.808858 0.272908 45 6 0 -10.812471 1.912250 0.635875 46 6 0 -10.645316 -0.387782 -0.124195 47 7 0 -11.474165 2.813905 0.932487 48 7 0 -11.163495 -1.369642 -0.450053 49 7 0 -0.617400 -1.450462 -0.466503 50 7 0 -3.426106 0.512515 0.191897 51 6 0 -6.335256 -1.792032 -0.580544 52 1 0 -6.026057 -2.773655 -0.904586 53 7 0 -0.856281 0.688308 0.257496 54 1 0 -0.603712 1.625857 0.522453 55 7 0 -3.182501 -1.631197 -0.527421 56 1 0 -3.433976 -2.556970 -0.835341 57 7 0 -6.274293 0.321826 0.119528 58 1 0 -5.895654 1.210150 0.415925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975542 0.0236012 0.0222071 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9675293940 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.70D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000009 0.000035 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126523 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002999 0.000000516 -0.000004405 2 6 -0.000007388 -0.000001275 -0.000001345 3 6 -0.000014252 0.000003907 0.000000780 4 6 0.000009066 -0.000004037 -0.000001877 5 1 -0.000000858 -0.000001027 0.000008630 6 6 0.000005809 0.000001401 0.000001988 7 1 0.000006121 -0.000002253 -0.000003344 8 6 0.000001765 0.000007094 0.000000343 9 1 -0.000002792 0.000002407 0.000001789 10 1 0.000000134 -0.000000977 -0.000002209 11 7 0.000001374 -0.000004497 -0.000004694 12 6 -0.000000092 0.000001296 0.000000613 13 6 -0.000006045 -0.000005115 0.000000196 14 6 -0.000002630 -0.000008834 0.000006478 15 6 0.000005046 -0.000000033 0.000005033 16 1 0.000001622 -0.000000179 0.000001715 17 6 -0.000002250 0.000004427 -0.000000038 18 1 -0.000001151 0.000002902 -0.000000065 19 6 0.000002507 0.000007156 0.000001128 20 1 -0.000000716 -0.000000976 0.000002845 21 1 -0.000000521 0.000000880 0.000002516 22 1 -0.000000797 0.000000207 0.000003251 23 6 -0.000001419 0.000002609 0.000005459 24 6 -0.000007385 0.000005226 0.000000327 25 6 -0.000005229 0.000003883 -0.000004152 26 6 0.000004283 0.000004328 -0.000005216 27 1 0.000002739 0.000000353 -0.000001815 28 6 0.000002389 -0.000005141 -0.000002572 29 1 -0.000000136 -0.000003236 -0.000001017 30 6 0.000004554 -0.000004963 0.000000614 31 1 -0.000000441 0.000001333 -0.000001822 32 1 -0.000000040 -0.000000647 -0.000001917 33 1 -0.000001197 -0.000000095 -0.000002425 34 6 0.000001629 -0.000010528 0.000001879 35 6 0.000000907 0.000007642 0.000000018 36 6 0.000009229 -0.000012907 -0.000008405 37 6 -0.000002559 -0.000002042 0.000002712 38 6 -0.000009673 0.000008868 0.000003910 39 6 -0.000002456 -0.000003804 -0.000004278 40 1 -0.000004297 -0.000001410 -0.000000651 41 6 -0.000000867 -0.000008061 -0.000003552 42 6 -0.000006466 0.000001366 0.000000277 43 1 0.000000677 0.000000278 0.000000999 44 6 0.000024854 -0.000011366 -0.000001873 45 6 0.000000956 -0.000015221 -0.000002244 46 6 -0.000001870 0.000016101 0.000003142 47 7 -0.000006910 0.000012918 0.000004929 48 7 -0.000001236 -0.000014576 -0.000004118 49 7 0.000003164 -0.000003093 0.000000371 50 7 -0.000002231 -0.000001244 0.000004759 51 6 0.000006747 0.000002091 -0.000001503 52 1 0.000001728 -0.000000195 -0.000002885 53 7 -0.000004337 0.000013164 0.000007615 54 1 0.000006877 0.000005113 -0.000007588 55 7 -0.000000932 0.000010443 0.000006788 56 1 -0.000002759 -0.000001899 -0.000004735 57 7 0.000004535 -0.000003443 -0.000001713 58 1 -0.000003782 0.000005165 0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024854 RMS 0.000005260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022172 RMS 0.000004363 Search for a local minimum. Step number 49 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 49 DE= -3.09D-07 DEPred=-3.29D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 9.26D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00049 0.00178 0.00348 0.00524 0.01022 Eigenvalues --- 0.01433 0.01491 0.01671 0.01752 0.01820 Eigenvalues --- 0.01840 0.01859 0.01872 0.01887 0.01899 Eigenvalues --- 0.01910 0.01942 0.01963 0.02029 0.02041 Eigenvalues --- 0.02059 0.02077 0.02088 0.02093 0.02099 Eigenvalues --- 0.02114 0.02118 0.02136 0.02140 0.02145 Eigenvalues --- 0.02148 0.02152 0.02154 0.02160 0.02170 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02199 0.02212 Eigenvalues --- 0.02225 0.02261 0.02422 0.02426 0.02967 Eigenvalues --- 0.04001 0.04214 0.04629 0.04915 0.04928 Eigenvalues --- 0.06047 0.08330 0.11893 0.12621 0.14392 Eigenvalues --- 0.15403 0.15831 0.15918 0.15960 0.15983 Eigenvalues --- 0.15990 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16019 0.16024 Eigenvalues --- 0.16037 0.16091 0.19730 0.20807 0.20879 Eigenvalues --- 0.21245 0.21858 0.21994 0.22039 0.22092 Eigenvalues --- 0.22564 0.22965 0.23059 0.23168 0.23660 Eigenvalues --- 0.23893 0.24169 0.24432 0.24514 0.24603 Eigenvalues --- 0.24906 0.25014 0.25040 0.25074 0.25319 Eigenvalues --- 0.25924 0.26903 0.28271 0.29540 0.30002 Eigenvalues --- 0.35233 0.35349 0.35478 0.35481 0.35483 Eigenvalues --- 0.35531 0.35555 0.35576 0.35597 0.35606 Eigenvalues --- 0.35611 0.35679 0.35696 0.35714 0.35775 Eigenvalues --- 0.35920 0.36165 0.36515 0.37212 0.38207 Eigenvalues --- 0.39676 0.40000 0.40061 0.40876 0.41369 Eigenvalues --- 0.41505 0.41582 0.41999 0.42061 0.42215 Eigenvalues --- 0.42239 0.42322 0.42344 0.42900 0.43959 Eigenvalues --- 0.44158 0.44606 0.44778 0.45091 0.45694 Eigenvalues --- 0.45838 0.45880 0.45977 0.46087 0.46206 Eigenvalues --- 0.46498 0.46567 0.46738 0.46776 0.46842 Eigenvalues --- 0.47100 0.47756 0.48483 0.49086 0.49741 Eigenvalues --- 0.50700 0.53343 0.53960 0.54175 0.55442 Eigenvalues --- 0.57935 1.28895 1.30208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-5.37857334D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.37223 0.07613 0.51325 0.03869 -0.00030 Iteration 1 RMS(Cart)= 0.00309885 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00000 0.00002 -0.00003 -0.00001 2.65321 R2 2.65630 0.00000 -0.00004 0.00000 -0.00004 2.65626 R3 2.75058 -0.00001 0.00001 -0.00004 -0.00003 2.75055 R4 2.62049 0.00000 -0.00001 0.00001 0.00001 2.62050 R5 2.05039 0.00000 0.00000 0.00001 0.00001 2.05039 R6 2.61571 0.00001 0.00003 0.00000 0.00003 2.61574 R7 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 R8 2.65429 0.00000 0.00001 0.00000 0.00001 2.65430 R9 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 R10 2.65797 0.00000 -0.00002 0.00003 0.00001 2.65798 R11 2.04611 0.00000 0.00000 0.00000 0.00000 2.04610 R12 2.66464 -0.00001 -0.00002 -0.00003 -0.00005 2.66459 R13 2.69364 -0.00001 -0.00001 0.00002 0.00002 2.69366 R14 2.69340 0.00000 0.00000 0.00000 0.00000 2.69340 R15 2.64657 0.00000 0.00000 -0.00001 -0.00002 2.64655 R16 2.64750 0.00000 -0.00002 0.00000 -0.00002 2.64748 R17 2.63067 0.00000 0.00000 0.00001 0.00001 2.63068 R18 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R19 2.63012 0.00000 0.00001 0.00000 0.00001 2.63013 R20 2.04752 0.00000 0.00000 0.00000 0.00000 2.04753 R21 2.63490 0.00001 0.00001 0.00000 0.00001 2.63491 R22 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R23 2.63541 0.00000 0.00000 0.00001 0.00001 2.63542 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R26 2.64685 0.00000 -0.00001 0.00000 -0.00001 2.64684 R27 2.64748 0.00000 -0.00001 0.00000 -0.00001 2.64748 R28 2.63033 0.00000 0.00000 0.00000 0.00000 2.63034 R29 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.63009 0.00001 0.00000 0.00001 0.00001 2.63011 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63491 0.00000 0.00000 0.00000 0.00000 2.63491 R33 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R34 2.63526 0.00000 0.00000 0.00000 0.00000 2.63526 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R37 2.52941 0.00000 -0.00002 -0.00001 -0.00003 2.52938 R38 2.63507 0.00000 0.00002 0.00000 0.00002 2.63509 R39 2.61114 0.00000 -0.00002 0.00001 -0.00001 2.61113 R40 2.55277 0.00000 0.00004 0.00000 0.00004 2.55281 R41 2.59562 0.00000 0.00001 -0.00002 -0.00001 2.59561 R42 2.55132 0.00001 0.00002 0.00000 0.00002 2.55135 R43 2.59909 0.00000 0.00001 0.00001 0.00002 2.59911 R44 2.71003 0.00000 0.00001 -0.00001 -0.00001 2.71002 R45 2.65332 0.00000 -0.00002 0.00000 -0.00001 2.65331 R46 2.56868 0.00000 0.00002 -0.00002 0.00000 2.56868 R47 2.65870 -0.00001 -0.00002 0.00000 -0.00002 2.65867 R48 2.03576 0.00000 0.00001 -0.00001 0.00000 2.03577 R49 2.63805 0.00000 0.00001 0.00000 0.00001 2.63806 R50 2.67509 -0.00001 -0.00002 0.00000 -0.00002 2.67507 R51 2.62585 0.00000 -0.00001 0.00002 0.00001 2.62587 R52 2.53379 0.00000 0.00001 -0.00002 -0.00001 2.53379 R53 2.62647 -0.00001 -0.00002 0.00000 -0.00001 2.62646 R54 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R55 2.59858 -0.00002 -0.00003 0.00001 -0.00002 2.59857 R56 2.69342 0.00000 0.00001 0.00000 0.00000 2.69343 R57 2.68826 0.00000 -0.00001 0.00000 -0.00001 2.68825 R58 2.18654 0.00002 0.00002 -0.00002 0.00001 2.18654 R59 2.18649 0.00001 0.00002 -0.00001 0.00001 2.18650 R60 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R61 1.90196 0.00000 -0.00002 0.00003 0.00002 1.90198 R62 1.90395 0.00000 0.00000 0.00000 0.00001 1.90395 R63 1.90885 0.00000 0.00000 0.00000 0.00000 1.90885 A1 2.05465 0.00000 0.00001 0.00003 0.00004 2.05469 A2 2.14152 -0.00001 -0.00007 -0.00009 -0.00016 2.14136 A3 2.08701 0.00001 0.00006 0.00006 0.00012 2.08713 A4 2.11788 0.00000 -0.00001 -0.00001 -0.00001 2.11786 A5 2.10849 0.00000 -0.00004 -0.00004 -0.00008 2.10841 A6 2.05631 0.00000 0.00003 0.00005 0.00009 2.05639 A7 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11520 A8 2.07171 0.00001 0.00005 0.00004 0.00008 2.07179 A9 2.09613 -0.00001 -0.00004 -0.00002 -0.00006 2.09606 A10 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A11 2.08837 0.00000 0.00000 -0.00002 -0.00003 2.08834 A12 2.08796 0.00000 0.00000 0.00003 0.00003 2.08798 A13 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A14 2.08735 0.00000 -0.00002 0.00000 -0.00002 2.08732 A15 2.08579 0.00000 0.00002 0.00000 0.00002 2.08581 A16 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 A17 2.10919 0.00000 -0.00004 0.00002 -0.00003 2.10917 A18 2.11227 0.00000 0.00004 -0.00001 0.00003 2.11230 A19 2.10014 -0.00001 -0.00001 -0.00001 -0.00002 2.10012 A20 2.10410 0.00001 0.00004 0.00005 0.00010 2.10420 A21 2.07892 0.00000 -0.00003 -0.00005 -0.00008 2.07884 A22 2.10040 0.00000 -0.00002 -0.00001 -0.00003 2.10037 A23 2.10323 0.00000 0.00002 -0.00001 0.00001 2.10325 A24 2.07952 0.00000 0.00000 0.00002 0.00002 2.07954 A25 2.09866 0.00000 0.00001 -0.00001 0.00000 2.09867 A26 2.08511 0.00000 -0.00001 0.00001 0.00000 2.08512 A27 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09940 A28 2.09884 0.00000 0.00000 -0.00001 -0.00001 2.09884 A29 2.08596 0.00000 0.00001 0.00001 0.00002 2.08598 A30 2.09838 0.00000 -0.00001 0.00000 -0.00001 2.09837 A31 2.10332 0.00000 0.00000 -0.00001 -0.00001 2.10331 A32 2.08401 0.00000 0.00000 0.00001 0.00000 2.08401 A33 2.09579 0.00000 0.00001 0.00000 0.00001 2.09580 A34 2.10304 0.00000 0.00000 -0.00001 0.00000 2.10304 A35 2.08429 0.00000 -0.00001 0.00001 0.00000 2.08429 A36 2.09573 0.00000 0.00001 -0.00001 0.00000 2.09573 A37 2.08286 0.00000 -0.00001 0.00001 0.00000 2.08286 A38 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A39 2.10013 0.00000 0.00000 -0.00001 0.00000 2.10013 A40 2.09891 -0.00001 -0.00001 -0.00004 -0.00005 2.09886 A41 2.10479 0.00001 0.00001 0.00004 0.00005 2.10484 A42 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 A43 2.09879 0.00000 0.00001 0.00000 0.00001 2.09880 A44 2.08557 0.00000 0.00001 0.00002 0.00003 2.08560 A45 2.09882 0.00000 -0.00002 -0.00002 -0.00004 2.09878 A46 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09855 A47 2.08621 0.00000 0.00001 0.00002 0.00003 2.08624 A48 2.09841 0.00000 -0.00001 -0.00002 -0.00002 2.09839 A49 2.10341 0.00000 0.00000 0.00000 -0.00001 2.10340 A50 2.08382 0.00000 0.00000 0.00001 0.00000 2.08383 A51 2.09588 0.00000 0.00001 0.00000 0.00000 2.09588 A52 2.10351 0.00000 0.00001 0.00000 0.00001 2.10351 A53 2.08373 0.00000 -0.00001 0.00000 -0.00001 2.08372 A54 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A55 2.08255 0.00000 -0.00001 0.00000 0.00000 2.08255 A56 2.10051 0.00000 0.00001 0.00000 0.00001 2.10052 A57 2.10012 0.00000 0.00000 0.00000 -0.00001 2.10012 A58 2.17359 0.00001 0.00005 0.00006 0.00012 2.17370 A59 2.14869 -0.00001 -0.00007 -0.00011 -0.00018 2.14851 A60 1.96091 0.00001 0.00002 0.00005 0.00006 1.96097 A61 1.98130 0.00000 0.00001 0.00001 0.00002 1.98132 A62 1.83205 0.00000 0.00000 0.00000 0.00000 1.83205 A63 2.46983 0.00000 -0.00001 -0.00001 -0.00002 2.46981 A64 1.97908 0.00000 0.00000 -0.00001 -0.00001 1.97907 A65 1.82650 0.00000 0.00001 0.00001 0.00001 1.82651 A66 2.47760 0.00000 -0.00001 -0.00001 -0.00001 2.47759 A67 2.31003 -0.00001 -0.00002 -0.00003 -0.00005 2.30998 A68 2.09821 0.00001 0.00002 0.00003 0.00005 2.09826 A69 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A70 2.18908 0.00000 0.00000 0.00000 0.00000 2.18908 A71 1.88635 0.00000 0.00000 -0.00001 -0.00002 1.88633 A72 2.20776 0.00000 0.00000 0.00002 0.00002 2.20778 A73 2.33267 -0.00001 -0.00005 0.00001 -0.00004 2.33264 A74 1.85337 0.00001 0.00001 0.00001 0.00002 1.85339 A75 2.09714 0.00001 0.00004 -0.00002 0.00002 2.09716 A76 2.15253 0.00001 0.00002 0.00002 0.00004 2.15257 A77 2.16240 -0.00001 -0.00001 -0.00003 -0.00004 2.16236 A78 1.96826 0.00000 -0.00001 0.00001 0.00000 1.96826 A79 2.01852 0.00001 0.00004 -0.00001 0.00004 2.01856 A80 2.25677 -0.00002 -0.00008 0.00002 -0.00006 2.25671 A81 2.00789 0.00001 0.00003 -0.00001 0.00002 2.00792 A82 2.09006 0.00000 0.00001 -0.00001 0.00000 2.09006 A83 2.15120 0.00000 0.00001 0.00000 0.00000 2.15120 A84 2.04193 0.00000 -0.00002 0.00001 -0.00001 2.04192 A85 1.80488 -0.00001 -0.00002 -0.00003 -0.00005 1.80483 A86 1.79974 0.00000 0.00000 0.00000 0.00000 1.79974 A87 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A88 2.20215 0.00000 0.00000 -0.00001 -0.00002 2.20214 A89 2.20105 0.00000 0.00000 0.00000 0.00001 2.20106 A90 1.85118 -0.00001 -0.00002 -0.00004 -0.00005 1.85113 A91 2.20465 0.00000 -0.00012 -0.00003 -0.00012 2.20453 A92 2.22528 0.00001 0.00002 0.00004 0.00010 2.22537 A93 1.84565 0.00000 0.00001 0.00000 0.00001 1.84566 A94 2.23025 0.00000 0.00000 0.00001 0.00001 2.23026 A95 2.20728 0.00000 -0.00001 -0.00001 -0.00002 2.20726 A96 1.93015 0.00000 -0.00001 -0.00001 -0.00002 1.93013 A97 2.13950 0.00001 0.00003 0.00002 0.00005 2.13955 A98 2.21354 0.00000 -0.00002 -0.00001 -0.00003 2.21350 A99 3.13231 -0.00001 -0.00008 -0.00006 -0.00013 3.13217 A100 3.12443 -0.00001 -0.00011 0.00007 -0.00003 3.12440 A101 3.14284 0.00000 -0.00002 -0.00002 -0.00005 3.14279 A102 3.14110 0.00000 -0.00004 -0.00003 -0.00006 3.14104 D1 0.00214 0.00000 0.00013 -0.00002 0.00010 0.00225 D2 -3.10421 0.00000 0.00038 0.00002 0.00040 -3.10381 D3 3.14094 0.00000 0.00006 0.00002 0.00008 3.14102 D4 0.03458 0.00000 0.00032 0.00006 0.00038 0.03496 D5 -0.00929 0.00000 -0.00010 -0.00003 -0.00014 -0.00943 D6 -3.13368 0.00000 -0.00010 0.00003 -0.00007 -3.13375 D7 3.13501 0.00000 -0.00004 -0.00007 -0.00011 3.13490 D8 0.01061 0.00000 -0.00004 -0.00001 -0.00004 0.01057 D9 -2.98359 0.00001 0.00265 0.00009 0.00274 -2.98085 D10 0.15842 0.00001 0.00271 0.00010 0.00281 0.16123 D11 0.15516 0.00001 0.00258 0.00013 0.00272 0.15787 D12 -2.98602 0.00001 0.00264 0.00014 0.00278 -2.98323 D13 0.00616 0.00000 -0.00005 0.00006 0.00002 0.00618 D14 -3.12591 0.00000 0.00009 -0.00001 0.00008 -3.12583 D15 3.11354 0.00000 -0.00030 0.00002 -0.00028 3.11326 D16 -0.01854 0.00000 -0.00016 -0.00005 -0.00021 -0.01875 D17 0.00821 0.00000 0.00000 0.00005 0.00005 0.00826 D18 -3.12655 0.00000 0.00006 0.00003 0.00009 -3.12647 D19 3.13236 0.00000 0.00000 -0.00001 -0.00002 3.13235 D20 -0.00240 0.00000 0.00006 -0.00003 0.00002 -0.00238 D21 -0.00731 0.00000 -0.00006 -0.00004 -0.00010 -0.00741 D22 3.13584 0.00000 0.00004 -0.00009 -0.00005 3.13579 D23 3.12477 0.00000 -0.00020 0.00003 -0.00017 3.12460 D24 -0.01527 0.00000 -0.00009 -0.00002 -0.00011 -0.01539 D25 0.00021 0.00000 0.00008 -0.00001 0.00007 0.00028 D26 3.14025 0.00000 -0.00002 0.00004 0.00002 3.14027 D27 3.13498 0.00000 0.00002 0.00001 0.00003 3.13501 D28 -0.00817 0.00000 -0.00008 0.00006 -0.00002 -0.00819 D29 -0.60559 0.00001 -0.00003 0.00048 0.00046 -0.60513 D30 2.52975 0.00001 0.00036 0.00027 0.00063 2.53038 D31 2.53760 0.00001 0.00008 0.00043 0.00051 2.53811 D32 -0.61024 0.00001 0.00046 0.00022 0.00068 -0.60956 D33 2.34172 0.00000 0.00005 -0.00033 -0.00028 2.34145 D34 -0.80871 0.00000 0.00001 -0.00026 -0.00024 -0.80895 D35 -0.79370 0.00000 -0.00033 -0.00012 -0.00045 -0.79415 D36 2.33905 0.00000 -0.00037 -0.00005 -0.00042 2.33863 D37 2.37238 0.00000 -0.00013 0.00012 -0.00001 2.37237 D38 -0.77948 0.00000 -0.00013 0.00011 -0.00002 -0.77950 D39 -0.77540 0.00000 0.00025 -0.00009 0.00016 -0.77523 D40 2.35594 0.00000 0.00025 -0.00010 0.00015 2.35609 D41 3.13036 0.00000 0.00000 -0.00002 -0.00002 3.13034 D42 -0.00800 0.00000 -0.00004 0.00005 0.00001 -0.00800 D43 -0.00251 0.00000 0.00003 -0.00008 -0.00005 -0.00256 D44 -3.14087 0.00000 0.00000 -0.00002 -0.00002 -3.14090 D45 3.13983 0.00000 0.00005 -0.00006 -0.00002 3.13981 D46 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D47 -0.01050 0.00000 0.00001 0.00000 0.00002 -0.01048 D48 3.12946 0.00000 -0.00003 0.00007 0.00004 3.12950 D49 0.01178 0.00000 -0.00005 0.00010 0.00004 0.01183 D50 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D51 -3.13307 0.00000 -0.00001 0.00003 0.00002 -3.13305 D52 -0.00356 0.00000 0.00003 -0.00005 -0.00001 -0.00357 D53 0.01441 0.00000 -0.00004 0.00006 0.00002 0.01443 D54 3.13921 0.00000 -0.00001 0.00001 0.00000 3.13921 D55 -3.12553 0.00000 0.00001 -0.00001 0.00000 -3.12553 D56 -0.00074 0.00000 0.00004 -0.00006 -0.00002 -0.00076 D57 -0.00794 0.00000 0.00002 -0.00003 -0.00001 -0.00795 D58 3.13637 0.00000 0.00003 -0.00006 -0.00003 3.13634 D59 -3.13737 0.00000 -0.00003 0.00005 0.00003 -3.13734 D60 0.00694 0.00000 -0.00001 0.00002 0.00001 0.00695 D61 -0.00515 0.00000 0.00002 -0.00005 -0.00002 -0.00517 D62 3.13373 0.00000 0.00001 -0.00002 0.00000 3.13372 D63 -3.12983 0.00000 -0.00001 0.00000 -0.00001 -3.12984 D64 0.00905 0.00000 -0.00002 0.00003 0.00001 0.00906 D65 3.12830 0.00000 0.00000 -0.00009 -0.00010 3.12820 D66 -0.01024 0.00000 -0.00004 0.00000 -0.00004 -0.01028 D67 -0.00318 0.00000 0.00000 -0.00008 -0.00008 -0.00327 D68 3.14147 0.00000 -0.00004 0.00001 -0.00003 3.14144 D69 -3.14155 0.00000 0.00003 0.00004 0.00007 -3.14148 D70 0.00102 0.00000 0.00003 0.00003 0.00006 0.00107 D71 -0.01010 0.00000 0.00003 0.00003 0.00006 -0.01004 D72 3.13246 0.00000 0.00002 0.00002 0.00004 3.13251 D73 0.01232 0.00000 -0.00003 0.00008 0.00005 0.01238 D74 3.14084 0.00000 0.00000 0.00003 0.00003 3.14088 D75 -3.13235 0.00000 0.00001 -0.00001 0.00000 -3.13235 D76 -0.00383 0.00000 0.00004 -0.00006 -0.00002 -0.00385 D77 0.01443 0.00000 -0.00003 0.00004 0.00000 0.01443 D78 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D79 -3.12815 0.00000 -0.00002 0.00004 0.00002 -3.12813 D80 -0.00128 0.00000 0.00001 -0.00002 -0.00001 -0.00129 D81 -0.00807 0.00000 0.00003 -0.00002 0.00001 -0.00806 D82 3.13488 0.00000 0.00003 -0.00005 -0.00002 3.13485 D83 -3.13650 0.00000 0.00000 0.00003 0.00003 -3.13647 D84 0.00645 0.00000 -0.00001 0.00000 0.00000 0.00644 D85 -0.00530 0.00000 0.00000 -0.00004 -0.00004 -0.00533 D86 3.13494 0.00000 0.00000 -0.00001 -0.00001 3.13493 D87 -3.13206 0.00000 -0.00003 0.00002 -0.00001 -3.13207 D88 0.00818 0.00000 -0.00003 0.00005 0.00002 0.00820 D89 -3.13880 0.00000 0.00007 0.00004 0.00011 -3.13869 D90 0.00241 0.00000 0.00002 0.00003 0.00005 0.00246 D91 3.13683 0.00000 -0.00004 -0.00013 -0.00017 3.13666 D92 0.06041 0.00000 0.00073 0.00025 0.00099 0.06140 D93 -0.00439 0.00000 0.00001 -0.00012 -0.00011 -0.00450 D94 -3.08081 0.00000 0.00078 0.00026 0.00105 -3.07976 D95 -3.14125 0.00000 0.00006 -0.00011 -0.00006 -3.14131 D96 -0.00313 0.00000 0.00005 -0.00014 -0.00009 -0.00322 D97 -0.00137 0.00000 0.00009 -0.00006 0.00003 -0.00134 D98 3.13675 0.00000 0.00008 -0.00009 -0.00001 3.13674 D99 0.00050 0.00000 -0.00004 0.00007 0.00003 0.00053 D100 -3.13844 0.00000 -0.00009 -0.00001 -0.00010 -3.13854 D101 0.00138 0.00000 -0.00005 0.00004 -0.00002 0.00136 D102 -3.13778 0.00000 0.00011 0.00005 0.00016 -3.13762 D103 3.14045 0.00000 -0.00001 0.00012 0.00010 3.14056 D104 0.00129 0.00000 0.00015 0.00012 0.00028 0.00157 D105 0.00072 0.00000 -0.00008 0.00005 -0.00002 0.00070 D106 -3.13542 0.00000 -0.00007 0.00010 0.00004 -3.13538 D107 0.00429 0.00000 -0.00003 0.00015 0.00011 0.00441 D108 3.07968 0.00000 -0.00083 -0.00024 -0.00107 3.07861 D109 3.14071 0.00000 -0.00005 0.00010 0.00006 3.14077 D110 -0.06708 0.00000 -0.00084 -0.00029 -0.00113 -0.06821 D111 -3.13791 0.00000 0.00061 -0.00019 0.00041 -3.13750 D112 0.00459 0.00000 0.00069 -0.00011 0.00058 0.00517 D113 0.00365 0.00000 0.00061 -0.00013 0.00048 0.00413 D114 -3.13703 0.00001 0.00069 -0.00004 0.00065 -3.13639 D115 -3.14131 0.00000 -0.00003 0.00006 0.00003 -3.14128 D116 0.00050 0.00000 0.00007 0.00000 0.00007 0.00056 D117 0.00031 0.00000 -0.00003 0.00000 -0.00002 0.00028 D118 -3.14107 0.00000 0.00007 -0.00006 0.00001 -3.14106 D119 3.14134 0.00000 0.00004 -0.00008 -0.00004 3.14130 D120 -0.00176 0.00000 0.00000 -0.00001 -0.00001 -0.00177 D121 -0.00028 0.00000 0.00004 -0.00003 0.00001 -0.00027 D122 3.13981 0.00000 0.00000 0.00004 0.00004 3.13985 D123 -0.00020 0.00000 -0.00003 -0.00002 -0.00005 -0.00025 D124 -3.14152 0.00000 -0.00002 0.00000 -0.00002 -3.14153 D125 3.14138 0.00000 0.00002 -0.00007 -0.00005 3.14132 D126 0.00006 0.00000 0.00002 -0.00005 -0.00002 0.00004 D127 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00020 D128 3.14115 0.00000 -0.00009 0.00009 0.00000 3.14115 D129 3.14135 0.00000 0.00005 -0.00002 0.00002 3.14137 D130 -0.00046 0.00000 -0.00005 0.00004 -0.00001 -0.00046 D131 -3.14115 0.00000 -0.00001 0.00005 0.00004 -3.14111 D132 0.00012 0.00000 -0.00004 0.00006 0.00003 0.00015 D133 0.00013 0.00000 -0.00002 0.00002 0.00001 0.00014 D134 3.14140 0.00000 -0.00004 0.00004 -0.00001 3.14140 D135 0.00013 0.00000 -0.00004 0.00005 0.00001 0.00014 D136 -3.13987 0.00000 0.00001 -0.00003 -0.00002 -3.13990 D137 -3.14122 0.00000 -0.00003 0.00007 0.00003 -3.14119 D138 0.00195 0.00000 0.00001 -0.00001 0.00000 0.00195 D139 -3.14055 0.00000 0.00011 0.00005 0.00016 -3.14039 D140 0.00022 0.00000 0.00004 -0.00003 0.00001 0.00023 D141 3.13972 0.00000 -0.00007 -0.00009 -0.00015 3.13957 D142 -0.00427 0.00000 -0.00023 -0.00009 -0.00032 -0.00459 D143 -0.00105 0.00000 0.00001 -0.00001 0.00000 -0.00105 D144 3.13815 0.00000 -0.00015 -0.00001 -0.00017 3.13798 D145 -3.14119 0.00000 0.00004 0.00001 0.00005 -3.14114 D146 0.00040 0.00000 0.00002 0.00002 0.00003 0.00043 D147 0.00009 0.00000 0.00001 0.00002 0.00004 0.00012 D148 -3.14151 0.00000 -0.00001 0.00003 0.00002 -3.14149 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.020220 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-1.897471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470372 -0.193830 -0.042617 2 6 0 2.103612 0.920575 0.530427 3 6 0 2.285775 -1.201905 -0.585480 4 6 0 3.485773 1.028883 0.559813 5 1 0 1.523690 1.711271 0.994928 6 6 0 3.665736 -1.095449 -0.566624 7 1 0 1.814008 -2.064863 -1.037961 8 6 0 4.296020 0.023554 0.006909 9 1 0 3.945550 1.893236 1.021652 10 1 0 4.268679 -1.880845 -1.004761 11 7 0 5.701549 0.134067 0.029024 12 6 0 6.325514 1.408666 -0.104754 13 6 0 7.370444 1.778190 0.751376 14 6 0 5.909651 2.303196 -1.099556 15 6 0 7.987326 3.018143 0.610302 16 1 0 7.696617 1.090200 1.522046 17 6 0 6.521160 3.547247 -1.224110 18 1 0 5.109372 2.018944 -1.772414 19 6 0 7.564543 3.911320 -0.373392 20 1 0 8.794820 3.290377 1.280761 21 1 0 6.190075 4.228201 -2.000312 22 1 0 8.043607 4.877779 -0.477492 23 6 0 6.517028 -1.023392 0.192504 24 6 0 7.654601 -1.203534 -0.604546 25 6 0 6.200533 -1.988180 1.157787 26 6 0 8.459798 -2.326022 -0.433956 27 1 0 7.904618 -0.461135 -1.352832 28 6 0 7.002169 -3.115548 1.311104 29 1 0 5.326870 -1.850988 1.783489 30 6 0 8.137139 -3.290464 0.519940 31 1 0 9.336773 -2.451862 -1.059050 32 1 0 6.744573 -3.853406 2.062725 33 1 0 8.762483 -4.166426 0.646209 34 6 0 0.022733 -0.337970 -0.088734 35 6 0 -1.921338 -1.116855 -0.351412 36 6 0 -2.122086 0.179881 0.081488 37 6 0 -5.486885 -0.731174 -0.225093 38 6 0 -7.651555 -1.350903 -0.433053 39 6 0 -7.617642 -0.014490 0.005407 40 1 0 -8.544199 -1.923338 -0.622888 41 6 0 -4.058656 -0.609049 -0.182242 42 6 0 -8.618060 0.937901 0.315239 43 1 0 -8.257624 1.911574 0.635058 44 6 0 -9.986435 0.809837 0.269878 45 6 0 -10.812489 1.914304 0.629418 46 6 0 -10.645199 -0.387916 -0.123952 47 7 0 -11.474118 2.816935 0.923203 48 7 0 -11.163291 -1.370730 -0.447075 49 7 0 -0.617509 -1.452467 -0.462279 50 7 0 -3.425960 0.512408 0.191698 51 6 0 -6.335304 -1.793699 -0.575294 52 1 0 -6.026127 -2.776264 -0.896491 53 7 0 -0.856094 0.688005 0.256904 54 1 0 -0.603283 1.626337 0.518878 55 7 0 -3.182645 -1.632972 -0.522693 56 1 0 -3.434262 -2.559456 -0.828357 57 7 0 -6.274259 0.322111 0.118839 58 1 0 -5.895629 1.211251 0.412797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975603 0.0236025 0.0222062 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9792043865 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.70D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000006 -0.000023 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126546 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007102 0.000001648 -0.000001938 2 6 0.000006904 -0.000000880 -0.000000099 3 6 0.000000446 -0.000000893 -0.000002739 4 6 -0.000003803 0.000002004 -0.000001221 5 1 0.000003806 -0.000001601 0.000008421 6 6 -0.000001166 0.000000600 0.000000020 7 1 0.000000747 0.000001331 -0.000000948 8 6 0.000000505 0.000001018 0.000004362 9 1 -0.000001292 0.000000110 0.000001386 10 1 0.000000334 0.000000467 -0.000001854 11 7 0.000005087 -0.000005916 -0.000006341 12 6 -0.000001668 0.000000911 0.000004172 13 6 0.000001600 -0.000001963 0.000000585 14 6 -0.000001873 -0.000000249 0.000001115 15 6 -0.000000511 0.000001153 0.000003930 16 1 0.000000437 -0.000000591 0.000000593 17 6 0.000000985 0.000001758 0.000001256 18 1 -0.000000294 0.000001566 0.000001120 19 6 0.000000200 0.000002653 0.000002554 20 1 0.000000191 -0.000000541 0.000002626 21 1 -0.000000452 0.000001687 0.000002152 22 1 0.000000030 0.000000901 0.000002806 23 6 -0.000006457 0.000004171 0.000000810 24 6 0.000001599 0.000003078 0.000001136 25 6 -0.000001745 -0.000002096 0.000002601 26 6 0.000000487 0.000002191 -0.000005163 27 1 0.000000581 0.000001168 -0.000000217 28 6 0.000004055 -0.000000956 -0.000003045 29 1 -0.000000125 -0.000000923 -0.000002856 30 6 0.000001767 -0.000002890 -0.000002033 31 1 0.000000362 0.000001127 -0.000001893 32 1 -0.000000436 -0.000001346 -0.000001954 33 1 0.000000050 -0.000000290 -0.000001909 34 6 0.000005237 -0.000003018 0.000004520 35 6 0.000003634 0.000000701 -0.000006505 36 6 0.000002678 0.000000918 -0.000000072 37 6 -0.000001788 0.000002427 0.000001990 38 6 -0.000001835 0.000001411 -0.000001857 39 6 0.000002137 -0.000000087 -0.000001790 40 1 -0.000000278 -0.000000637 0.000000516 41 6 0.000000225 -0.000004361 -0.000003486 42 6 -0.000004532 0.000004131 0.000001226 43 1 0.000000679 -0.000000614 0.000000692 44 6 0.000008176 -0.000006537 -0.000001054 45 6 0.000005410 -0.000003425 -0.000001813 46 6 -0.000005239 0.000005489 0.000003648 47 7 -0.000006538 0.000003643 0.000004028 48 7 0.000000583 -0.000006164 -0.000003540 49 7 -0.000001909 0.000003865 0.000000379 50 7 0.000001649 0.000001285 -0.000001687 51 6 0.000002017 -0.000002909 -0.000001195 52 1 0.000000779 -0.000001062 -0.000001727 53 7 -0.000008813 -0.000001595 0.000001911 54 1 -0.000001060 0.000000429 -0.000006943 55 7 -0.000003389 0.000000181 0.000010820 56 1 0.000000243 0.000000716 -0.000006650 57 7 0.000000195 -0.000005088 -0.000000002 58 1 -0.000001509 0.000001890 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010820 RMS 0.000003028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013280 RMS 0.000002869 Search for a local minimum. Step number 50 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 49 50 DE= -2.27D-07 DEPred=-1.90D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.27D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00043 0.00252 0.00324 0.00531 0.00977 Eigenvalues --- 0.01435 0.01573 0.01632 0.01785 0.01821 Eigenvalues --- 0.01840 0.01864 0.01872 0.01892 0.01901 Eigenvalues --- 0.01909 0.01947 0.01952 0.02023 0.02037 Eigenvalues --- 0.02060 0.02079 0.02091 0.02093 0.02099 Eigenvalues --- 0.02116 0.02118 0.02136 0.02138 0.02145 Eigenvalues --- 0.02147 0.02151 0.02154 0.02162 0.02171 Eigenvalues --- 0.02172 0.02173 0.02174 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02199 0.02216 Eigenvalues --- 0.02235 0.02272 0.02424 0.02426 0.03089 Eigenvalues --- 0.04019 0.04242 0.04725 0.04915 0.04937 Eigenvalues --- 0.06305 0.08133 0.10483 0.12513 0.14533 Eigenvalues --- 0.15372 0.15830 0.15891 0.15961 0.15983 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16019 0.16026 Eigenvalues --- 0.16038 0.16088 0.19123 0.20482 0.21013 Eigenvalues --- 0.21489 0.21883 0.21992 0.22030 0.22100 Eigenvalues --- 0.22549 0.22980 0.23060 0.23235 0.23678 Eigenvalues --- 0.23934 0.24213 0.24433 0.24578 0.24592 Eigenvalues --- 0.24873 0.25021 0.25043 0.25069 0.25420 Eigenvalues --- 0.26328 0.27157 0.28415 0.30024 0.30549 Eigenvalues --- 0.35255 0.35376 0.35477 0.35481 0.35483 Eigenvalues --- 0.35533 0.35555 0.35579 0.35598 0.35604 Eigenvalues --- 0.35610 0.35677 0.35698 0.35721 0.35775 Eigenvalues --- 0.35929 0.36182 0.36575 0.37113 0.38126 Eigenvalues --- 0.39551 0.40028 0.40083 0.40922 0.41338 Eigenvalues --- 0.41575 0.41687 0.42004 0.42063 0.42211 Eigenvalues --- 0.42240 0.42330 0.42354 0.42868 0.44082 Eigenvalues --- 0.44188 0.44717 0.44863 0.45090 0.45667 Eigenvalues --- 0.45817 0.45885 0.45999 0.46098 0.46201 Eigenvalues --- 0.46502 0.46627 0.46727 0.46785 0.46860 Eigenvalues --- 0.47100 0.48184 0.48559 0.48653 0.50043 Eigenvalues --- 0.50952 0.53467 0.53989 0.54182 0.55628 Eigenvalues --- 0.57868 1.28913 1.30228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.19949109D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.42429 0.03826 0.07008 0.43118 0.03620 Iteration 1 RMS(Cart)= 0.00165793 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65321 0.00001 0.00002 -0.00002 0.00000 2.65322 R2 2.65626 0.00000 -0.00001 0.00001 0.00000 2.65626 R3 2.75055 0.00000 0.00003 -0.00002 0.00001 2.75056 R4 2.62050 0.00000 -0.00001 0.00002 0.00001 2.62051 R5 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R6 2.61574 0.00000 0.00001 -0.00001 0.00000 2.61574 R7 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R8 2.65430 0.00000 0.00000 0.00001 0.00001 2.65431 R9 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 R10 2.65798 0.00000 -0.00002 0.00004 0.00002 2.65800 R11 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R12 2.66459 0.00000 0.00001 -0.00002 -0.00001 2.66458 R13 2.69366 0.00000 -0.00001 0.00005 0.00004 2.69370 R14 2.69340 0.00000 0.00000 0.00000 0.00000 2.69340 R15 2.64655 0.00000 0.00001 -0.00001 0.00000 2.64655 R16 2.64748 0.00000 0.00000 0.00000 0.00000 2.64747 R17 2.63068 0.00000 0.00000 0.00001 0.00001 2.63068 R18 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R19 2.63013 0.00000 0.00000 0.00000 0.00001 2.63014 R20 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R21 2.63491 0.00000 0.00000 0.00000 0.00000 2.63491 R22 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R23 2.63542 0.00000 -0.00001 0.00001 0.00000 2.63542 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R26 2.64684 0.00000 0.00000 0.00000 0.00000 2.64684 R27 2.64748 0.00000 0.00000 0.00001 0.00001 2.64748 R28 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R29 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.63011 0.00000 0.00000 0.00001 0.00001 2.63011 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63491 0.00000 0.00000 0.00000 0.00000 2.63491 R33 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R34 2.63526 0.00000 0.00000 0.00000 0.00000 2.63527 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R37 2.52938 0.00000 0.00000 0.00000 0.00000 2.52937 R38 2.63509 0.00000 0.00001 0.00000 0.00001 2.63510 R39 2.61113 0.00000 -0.00002 0.00002 0.00000 2.61113 R40 2.55281 0.00000 0.00002 -0.00001 0.00001 2.55282 R41 2.59561 0.00000 0.00001 -0.00001 0.00000 2.59561 R42 2.55135 0.00000 0.00001 0.00000 0.00000 2.55135 R43 2.59911 0.00000 0.00000 0.00000 0.00000 2.59911 R44 2.71002 0.00000 0.00001 -0.00001 0.00000 2.71002 R45 2.65331 0.00000 -0.00001 0.00001 0.00000 2.65331 R46 2.56868 0.00000 0.00002 0.00000 0.00001 2.56869 R47 2.65867 0.00000 -0.00001 0.00001 0.00000 2.65867 R48 2.03577 0.00000 0.00001 -0.00001 0.00000 2.03576 R49 2.63806 0.00000 0.00001 0.00000 0.00001 2.63806 R50 2.67507 0.00000 -0.00001 0.00001 0.00001 2.67508 R51 2.62587 0.00000 -0.00001 0.00002 0.00001 2.62587 R52 2.53379 0.00000 0.00001 0.00000 0.00001 2.53379 R53 2.62646 0.00000 0.00000 0.00000 0.00000 2.62646 R54 2.05297 0.00000 0.00000 0.00000 0.00000 2.05298 R55 2.59857 0.00000 -0.00001 0.00002 0.00001 2.59857 R56 2.69343 0.00000 0.00001 -0.00001 0.00000 2.69343 R57 2.68825 0.00000 0.00000 0.00000 0.00000 2.68826 R58 2.18654 0.00001 0.00002 -0.00002 0.00000 2.18654 R59 2.18650 0.00001 0.00001 -0.00001 0.00000 2.18649 R60 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R61 1.90198 0.00000 -0.00002 0.00003 0.00000 1.90198 R62 1.90395 0.00000 0.00000 0.00000 0.00000 1.90396 R63 1.90885 0.00000 0.00000 0.00001 0.00000 1.90885 A1 2.05469 -0.00001 -0.00002 0.00002 0.00000 2.05469 A2 2.14136 0.00001 0.00003 -0.00005 -0.00002 2.14134 A3 2.08713 -0.00001 -0.00001 0.00003 0.00002 2.08716 A4 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A5 2.10841 0.00000 0.00001 -0.00005 -0.00004 2.10837 A6 2.05639 -0.00001 -0.00002 0.00005 0.00003 2.05643 A7 2.11520 0.00000 0.00001 -0.00001 0.00000 2.11520 A8 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 A9 2.09606 0.00000 -0.00001 0.00000 0.00000 2.09606 A10 2.10682 0.00000 0.00000 0.00000 0.00001 2.10682 A11 2.08834 0.00000 0.00001 -0.00002 -0.00001 2.08833 A12 2.08798 0.00000 -0.00001 0.00002 0.00000 2.08799 A13 2.11003 0.00000 0.00000 0.00001 0.00000 2.11004 A14 2.08732 0.00000 -0.00001 0.00000 -0.00001 2.08731 A15 2.08581 0.00000 0.00001 -0.00001 0.00000 2.08582 A16 2.06172 0.00000 0.00000 -0.00001 -0.00001 2.06171 A17 2.10917 0.00000 -0.00003 0.00002 0.00000 2.10916 A18 2.11230 0.00000 0.00003 -0.00001 0.00002 2.11231 A19 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A20 2.10420 0.00001 -0.00001 0.00008 0.00007 2.10427 A21 2.07884 -0.00001 0.00001 -0.00008 -0.00007 2.07878 A22 2.10037 0.00000 0.00000 -0.00002 -0.00002 2.10035 A23 2.10325 0.00000 0.00001 0.00000 0.00001 2.10326 A24 2.07954 0.00000 -0.00001 0.00002 0.00001 2.07955 A25 2.09867 0.00000 0.00001 -0.00001 0.00000 2.09867 A26 2.08512 0.00000 -0.00001 0.00000 0.00000 2.08511 A27 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0.00001 1.97908 A65 1.82651 0.00000 0.00000 -0.00001 -0.00001 1.82650 A66 2.47759 0.00000 0.00000 0.00000 0.00000 2.47759 A67 2.30998 0.00000 0.00000 -0.00002 -0.00002 2.30997 A68 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A69 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A70 2.18908 0.00000 0.00001 -0.00001 0.00000 2.18907 A71 1.88633 0.00000 0.00001 0.00000 0.00000 1.88633 A72 2.20778 0.00000 -0.00001 0.00001 0.00000 2.20778 A73 2.33264 0.00000 -0.00002 0.00003 0.00001 2.33265 A74 1.85339 0.00000 0.00000 0.00000 0.00000 1.85339 A75 2.09716 0.00000 0.00002 -0.00003 -0.00001 2.09715 A76 2.15257 0.00000 0.00001 0.00000 0.00001 2.15258 A77 2.16236 0.00000 0.00000 -0.00002 -0.00002 2.16234 A78 1.96826 0.00000 -0.00001 0.00002 0.00001 1.96826 A79 2.01856 0.00000 0.00002 -0.00004 -0.00001 2.01854 A80 2.25671 0.00000 -0.00004 0.00005 0.00001 2.25673 A81 2.00792 0.00000 0.00002 -0.00002 0.00000 2.00792 A82 2.09006 0.00000 0.00000 -0.00001 -0.00001 2.09005 A83 2.15120 0.00000 0.00001 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-0.00004 0.01233 D74 3.14088 0.00000 -0.00002 0.00000 -0.00002 3.14086 D75 -3.13235 0.00000 0.00001 -0.00003 -0.00003 -3.13238 D76 -0.00385 0.00000 0.00005 -0.00005 0.00000 -0.00385 D77 0.01443 0.00000 -0.00003 0.00002 -0.00001 0.01442 D78 3.14127 0.00000 0.00001 -0.00001 0.00000 3.14128 D79 -3.12813 0.00000 -0.00003 0.00001 -0.00002 -3.12815 D80 -0.00129 0.00000 0.00001 -0.00002 0.00000 -0.00129 D81 -0.00806 0.00000 0.00002 -0.00002 0.00000 -0.00806 D82 3.13485 0.00000 0.00004 -0.00001 0.00003 3.13488 D83 -3.13647 0.00000 -0.00002 0.00000 -0.00002 -3.13649 D84 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D85 -0.00533 0.00000 0.00002 0.00000 0.00002 -0.00531 D86 3.13493 0.00000 0.00001 0.00000 0.00000 3.13494 D87 -3.13207 0.00000 -0.00002 0.00003 0.00000 -3.13207 D88 0.00820 0.00000 -0.00004 0.00002 -0.00002 0.00818 D89 -3.13869 0.00000 0.00001 0.00007 0.00008 -3.13861 D90 0.00246 0.00000 -0.00001 0.00002 0.00001 0.00247 D91 3.13666 0.00000 0.00004 -0.00014 -0.00011 3.13655 D92 0.06140 0.00000 0.00024 -0.00002 0.00022 0.06162 D93 -0.00450 0.00000 0.00006 -0.00010 -0.00004 -0.00454 D94 -3.07976 0.00000 0.00027 0.00002 0.00029 -3.07947 D95 -3.14131 0.00000 0.00007 -0.00012 -0.00004 -3.14135 D96 -0.00322 0.00000 0.00008 -0.00013 -0.00005 -0.00327 D97 -0.00134 0.00000 0.00005 -0.00014 -0.00009 -0.00143 D98 3.13674 0.00000 0.00006 -0.00015 -0.00009 3.13665 D99 0.00053 0.00000 -0.00004 0.00007 0.00002 0.00055 D100 -3.13854 0.00000 -0.00001 0.00011 0.00010 -3.13845 D101 0.00136 0.00000 -0.00003 0.00011 0.00008 0.00144 D102 -3.13762 0.00000 0.00001 -0.00040 -0.00039 -3.13802 D103 3.14056 0.00000 -0.00006 0.00007 0.00001 3.14057 D104 0.00157 0.00000 -0.00003 -0.00044 -0.00046 0.00111 D105 0.00070 0.00000 -0.00005 0.00011 0.00006 0.00076 D106 -3.13538 0.00000 -0.00006 0.00013 0.00006 -3.13532 D107 0.00441 0.00000 -0.00008 0.00013 0.00005 0.00445 D108 3.07861 0.00000 -0.00030 0.00000 -0.00029 3.07833 D109 3.14077 0.00000 -0.00007 0.00011 0.00004 3.14081 D110 -0.06821 0.00000 -0.00028 -0.00001 -0.00029 -0.06850 D111 -3.13750 0.00000 0.00034 0.00012 0.00046 -3.13704 D112 0.00517 0.00000 0.00032 0.00012 0.00044 0.00561 D113 0.00413 0.00000 0.00030 0.00015 0.00045 0.00458 D114 -3.13639 0.00000 0.00028 0.00015 0.00043 -3.13596 D115 -3.14128 0.00000 -0.00004 0.00002 -0.00002 -3.14130 D116 0.00056 0.00000 0.00002 0.00003 0.00005 0.00061 D117 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00028 D118 -3.14106 0.00000 0.00007 0.00000 0.00006 -3.14100 D119 3.14130 0.00000 0.00006 -0.00006 0.00000 3.14130 D120 -0.00177 0.00000 0.00000 -0.00005 -0.00005 -0.00182 D121 -0.00027 0.00000 0.00003 -0.00003 0.00000 -0.00027 D122 3.13985 0.00000 -0.00004 -0.00002 -0.00006 3.13979 D123 -0.00025 0.00000 0.00000 -0.00008 -0.00008 -0.00033 D124 -3.14153 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D125 3.14132 0.00000 0.00004 -0.00009 -0.00005 3.14127 D126 0.00004 0.00000 0.00004 -0.00006 -0.00002 0.00002 D127 -0.00020 0.00000 -0.00002 0.00004 0.00001 -0.00018 D128 3.14115 0.00000 -0.00009 0.00004 -0.00005 3.14110 D129 3.14137 0.00000 0.00002 0.00002 0.00005 3.14142 D130 -0.00046 0.00000 -0.00004 0.00002 -0.00002 -0.00049 D131 -3.14111 0.00000 -0.00003 0.00005 0.00002 -3.14109 D132 0.00015 0.00000 -0.00005 0.00006 0.00001 0.00016 D133 0.00014 0.00000 -0.00002 0.00001 -0.00001 0.00012 D134 3.14140 0.00000 -0.00004 0.00002 -0.00002 3.14138 D135 0.00014 0.00000 -0.00004 0.00005 0.00001 0.00016 D136 -3.13990 0.00000 0.00003 0.00004 0.00007 -3.13983 D137 -3.14119 0.00000 -0.00004 0.00008 0.00004 -3.14115 D138 0.00195 0.00000 0.00002 0.00007 0.00010 0.00205 D139 -3.14039 0.00000 0.00001 -0.00003 -0.00002 -3.14041 D140 0.00023 0.00000 0.00003 -0.00003 -0.00001 0.00023 D141 3.13957 0.00000 0.00002 -0.00005 -0.00003 3.13954 D142 -0.00459 0.00000 -0.00002 0.00045 0.00043 -0.00415 D143 -0.00105 0.00000 0.00000 -0.00005 -0.00005 -0.00110 D144 3.13798 0.00000 -0.00003 0.00045 0.00042 3.13840 D145 -3.14114 0.00000 0.00001 0.00000 0.00001 -3.14113 D146 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D147 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00013 D148 -3.14149 0.00000 -0.00002 0.00002 0.00000 -3.14149 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010942 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-8.671107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470341 -0.194258 -0.041823 2 6 0 2.103582 0.920067 0.531382 3 6 0 2.285743 -1.202139 -0.585052 4 6 0 3.485740 1.028517 0.560505 5 1 0 1.523643 1.710509 0.996291 6 6 0 3.665696 -1.095531 -0.566477 7 1 0 1.813976 -2.065051 -1.037627 8 6 0 4.295990 0.023423 0.007165 9 1 0 3.945511 1.892785 1.022505 10 1 0 4.268624 -1.880749 -1.004951 11 7 0 5.701502 0.134152 0.028910 12 6 0 6.325222 1.408943 -0.104386 13 6 0 7.370120 1.778294 0.751853 14 6 0 5.909193 2.303777 -1.098843 15 6 0 7.986795 3.018407 0.611253 16 1 0 7.696422 1.090049 1.522244 17 6 0 6.520517 3.547968 -1.222951 18 1 0 5.108944 2.019646 -1.771788 19 6 0 7.563854 3.911883 -0.372104 20 1 0 8.794263 3.290518 1.281793 21 1 0 6.189326 4.229164 -1.998895 22 1 0 8.042770 4.878454 -0.475855 23 6 0 6.517303 -1.023216 0.191425 24 6 0 7.654608 -1.202611 -0.606181 25 6 0 6.201477 -1.988614 1.156324 26 6 0 8.460168 -2.324989 -0.436563 27 1 0 7.904130 -0.459725 -1.354150 28 6 0 7.003489 -3.115847 1.308691 29 1 0 5.328035 -1.851998 1.782461 30 6 0 8.138164 -3.290037 0.516941 31 1 0 9.336919 -2.450251 -1.062087 32 1 0 6.746411 -3.854184 2.060019 33 1 0 8.763796 -4.165901 0.642475 34 6 0 0.022699 -0.338464 -0.087751 35 6 0 -1.921393 -1.117551 -0.349644 36 6 0 -2.122111 0.179670 0.081818 37 6 0 -5.486927 -0.731620 -0.223865 38 6 0 -7.651595 -1.351640 -0.430990 39 6 0 -7.617692 -0.014525 0.005324 40 1 0 -8.544238 -1.924371 -0.619936 41 6 0 -4.058697 -0.609481 -0.181100 42 6 0 -8.618107 0.938407 0.313518 43 1 0 -8.257650 1.912580 0.631788 44 6 0 -9.986486 0.810341 0.268234 45 6 0 -10.812509 1.915441 0.625897 46 6 0 -10.645284 -0.388013 -0.123711 47 7 0 -11.474174 2.818538 0.918156 48 7 0 -11.163337 -1.371341 -0.445324 49 7 0 -0.617571 -1.453341 -0.460109 50 7 0 -3.425976 0.512387 0.191578 51 6 0 -6.335340 -1.794688 -0.572434 52 1 0 -6.026160 -2.777788 -0.891987 53 7 0 -0.856105 0.687917 0.256759 54 1 0 -0.603254 1.626584 0.517498 55 7 0 -3.182714 -1.633833 -0.520328 56 1 0 -3.434348 -2.560557 -0.825258 57 7 0 -6.274308 0.322234 0.118327 58 1 0 -5.895692 1.211823 0.410943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975658 0.0236028 0.0222053 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9678232876 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.70D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000003 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126557 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004977 0.000001233 -0.000002459 2 6 0.000006419 -0.000003243 -0.000002174 3 6 -0.000002873 0.000001783 -0.000000533 4 6 -0.000005398 0.000001453 -0.000000266 5 1 0.000003700 -0.000000902 0.000008963 6 6 0.000000760 0.000001701 0.000002008 7 1 0.000001244 0.000001290 -0.000001272 8 6 0.000002087 -0.000000325 -0.000000076 9 1 -0.000000871 0.000000710 0.000001020 10 1 0.000000691 -0.000000016 -0.000001749 11 7 0.000001380 -0.000001418 -0.000004303 12 6 -0.000000161 -0.000001839 0.000002351 13 6 0.000000167 0.000000657 0.000001114 14 6 -0.000001144 0.000000266 0.000002291 15 6 -0.000000695 -0.000000422 0.000001543 16 1 0.000000229 -0.000000692 0.000000463 17 6 0.000000540 0.000001181 0.000003802 18 1 -0.000000685 0.000001567 0.000001334 19 6 -0.000000327 0.000001344 0.000002153 20 1 -0.000000238 -0.000000830 0.000002755 21 1 -0.000000741 0.000001167 0.000002235 22 1 -0.000000429 0.000000567 0.000003026 23 6 -0.000001850 0.000002185 0.000003167 24 6 -0.000000568 0.000000322 0.000000163 25 6 -0.000001883 -0.000001096 -0.000000557 26 6 -0.000000448 0.000003746 -0.000002641 27 1 0.000000466 0.000001158 -0.000000291 28 6 0.000003757 -0.000001263 -0.000005264 29 1 -0.000000485 -0.000001065 -0.000002560 30 6 0.000000985 -0.000000942 -0.000001098 31 1 -0.000000037 0.000001462 -0.000001921 32 1 -0.000000376 -0.000000794 -0.000001914 33 1 -0.000000483 -0.000000061 -0.000002205 34 6 0.000002798 -0.000002021 0.000004132 35 6 -0.000000979 -0.000002717 -0.000005226 36 6 0.000006291 0.000000557 -0.000002370 37 6 -0.000003072 0.000005708 0.000001146 38 6 -0.000000563 0.000001002 -0.000002927 39 6 0.000001747 0.000001017 -0.000000343 40 1 -0.000000527 -0.000000204 -0.000000249 41 6 -0.000002249 -0.000002853 -0.000003897 42 6 -0.000004055 0.000001246 0.000001065 43 1 -0.000000155 -0.000000849 0.000000582 44 6 0.000010322 -0.000004302 -0.000000129 45 6 0.000004284 -0.000011413 -0.000002297 46 6 0.000001952 0.000008253 0.000002135 47 7 -0.000007892 0.000010033 0.000004935 48 7 -0.000002934 -0.000008819 -0.000003050 49 7 0.000000353 0.000004927 0.000000511 50 7 0.000001119 -0.000006006 0.000001642 51 6 -0.000001548 -0.000000391 0.000000501 52 1 0.000000825 -0.000000326 -0.000001530 53 7 -0.000003103 0.000001717 0.000003472 54 1 0.000000488 0.000000731 -0.000007902 55 7 -0.000001649 0.000003698 0.000007375 56 1 -0.000000126 0.000001011 -0.000003345 57 7 0.000002428 -0.000009342 -0.000001219 58 1 -0.000001508 0.000000458 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011413 RMS 0.000003084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014079 RMS 0.000002679 Search for a local minimum. Step number 51 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 49 50 51 DE= -1.04D-07 DEPred=-8.67D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.20D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00052 0.00299 0.00334 0.00525 0.00936 Eigenvalues --- 0.01437 0.01606 0.01657 0.01809 0.01822 Eigenvalues --- 0.01839 0.01869 0.01874 0.01892 0.01909 Eigenvalues --- 0.01921 0.01956 0.01963 0.02034 0.02037 Eigenvalues --- 0.02060 0.02078 0.02092 0.02094 0.02099 Eigenvalues --- 0.02117 0.02120 0.02136 0.02141 0.02145 Eigenvalues --- 0.02150 0.02152 0.02155 0.02167 0.02171 Eigenvalues --- 0.02172 0.02173 0.02176 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02200 0.02225 Eigenvalues --- 0.02265 0.02304 0.02424 0.02427 0.03186 Eigenvalues --- 0.04080 0.04240 0.04787 0.04916 0.04958 Eigenvalues --- 0.06774 0.08102 0.11195 0.12599 0.14526 Eigenvalues --- 0.15366 0.15858 0.15892 0.15961 0.15989 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16012 0.16019 0.16030 Eigenvalues --- 0.16044 0.16083 0.19481 0.20512 0.21030 Eigenvalues --- 0.21691 0.21890 0.21997 0.22050 0.22118 Eigenvalues --- 0.22631 0.23022 0.23071 0.23256 0.23689 Eigenvalues --- 0.23984 0.24244 0.24432 0.24589 0.24605 Eigenvalues --- 0.24901 0.25021 0.25049 0.25065 0.25581 Eigenvalues --- 0.26386 0.27254 0.28660 0.29944 0.30963 Eigenvalues --- 0.35273 0.35407 0.35478 0.35481 0.35483 Eigenvalues --- 0.35536 0.35555 0.35583 0.35597 0.35606 Eigenvalues --- 0.35611 0.35678 0.35700 0.35723 0.35768 Eigenvalues --- 0.35987 0.36180 0.36580 0.37143 0.38369 Eigenvalues --- 0.39587 0.40025 0.40079 0.40905 0.41375 Eigenvalues --- 0.41577 0.41864 0.42008 0.42079 0.42224 Eigenvalues --- 0.42242 0.42330 0.42382 0.43085 0.44055 Eigenvalues --- 0.44445 0.44736 0.44916 0.45120 0.45783 Eigenvalues --- 0.45881 0.45888 0.46009 0.46103 0.46223 Eigenvalues --- 0.46510 0.46642 0.46758 0.46804 0.46927 Eigenvalues --- 0.47099 0.48313 0.48598 0.48894 0.50218 Eigenvalues --- 0.51725 0.53563 0.54022 0.54366 0.56032 Eigenvalues --- 0.57671 1.28836 1.30279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-3.22392698D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.60971 -1.63654 -2.37565 0.02727 -0.62478 Iteration 1 RMS(Cart)= 0.02387017 RMS(Int)= 0.00012976 Iteration 2 RMS(Cart)= 0.00025931 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00000 -0.00002 -0.00001 -0.00003 2.65319 R2 2.65626 0.00000 -0.00009 -0.00002 -0.00011 2.65615 R3 2.75056 0.00000 -0.00007 0.00000 -0.00007 2.75049 R4 2.62051 -0.00001 0.00003 -0.00007 -0.00004 2.62047 R5 2.05039 0.00000 0.00003 0.00000 0.00003 2.05042 R6 2.61574 0.00000 0.00009 -0.00005 0.00004 2.61578 R7 2.04580 0.00000 0.00004 0.00000 0.00004 2.04584 R8 2.65431 0.00000 0.00011 0.00004 0.00015 2.65446 R9 2.04562 0.00000 -0.00001 -0.00001 -0.00002 2.04560 R10 2.65800 0.00000 0.00012 0.00000 0.00012 2.65812 R11 2.04610 0.00000 -0.00002 -0.00001 -0.00003 2.04607 R12 2.66458 0.00000 -0.00024 -0.00006 -0.00030 2.66428 R13 2.69370 0.00000 0.00027 -0.00001 0.00026 2.69396 R14 2.69340 0.00000 0.00002 0.00002 0.00005 2.69345 R15 2.64655 0.00000 -0.00008 -0.00001 -0.00008 2.64646 R16 2.64747 0.00000 -0.00007 0.00000 -0.00007 2.64740 R17 2.63068 0.00000 0.00006 -0.00005 0.00002 2.63070 R18 2.04724 0.00000 0.00002 -0.00001 0.00001 2.04726 R19 2.63014 0.00000 0.00007 -0.00004 0.00002 2.63016 R20 2.04753 0.00000 0.00002 0.00000 0.00001 2.04754 R21 2.63491 0.00000 0.00004 -0.00004 0.00000 2.63491 R22 2.04900 0.00000 -0.00001 0.00000 -0.00001 2.04899 R23 2.63542 0.00000 0.00005 -0.00004 0.00001 2.63543 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04788 0.00000 0.00001 0.00000 0.00000 2.04788 R26 2.64684 0.00000 -0.00001 -0.00002 -0.00003 2.64682 R27 2.64748 0.00000 0.00003 -0.00002 0.00001 2.64750 R28 2.63034 0.00000 0.00003 -0.00005 -0.00002 2.63032 R29 2.04719 0.00000 0.00001 -0.00001 0.00000 2.04720 R30 2.63011 0.00000 0.00007 -0.00003 0.00004 2.63015 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63491 0.00000 0.00000 -0.00003 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-0.00015 0.00014 -0.00001 0.00001 D127 -0.00018 0.00000 0.00013 -0.00017 -0.00004 -0.00023 D128 3.14110 0.00000 -0.00031 -0.00013 -0.00044 3.14065 D129 3.14142 0.00000 0.00027 0.00001 0.00028 -3.14149 D130 -0.00049 0.00000 -0.00017 0.00005 -0.00012 -0.00061 D131 -3.14109 0.00000 0.00022 0.00011 0.00033 -3.14076 D132 0.00016 0.00000 0.00013 0.00007 0.00020 0.00036 D133 0.00012 0.00000 -0.00010 0.00002 -0.00008 0.00004 D134 3.14138 0.00000 -0.00019 -0.00002 -0.00020 3.14117 D135 0.00016 0.00000 0.00012 -0.00005 0.00007 0.00023 D136 -3.13983 0.00000 0.00041 -0.00019 0.00023 -3.13960 D137 -3.14115 0.00000 0.00037 0.00001 0.00038 -3.14078 D138 0.00205 0.00000 0.00065 -0.00012 0.00053 0.00258 D139 -3.14041 0.00000 0.00046 0.00005 0.00051 -3.13990 D140 0.00023 0.00000 0.00002 0.00003 0.00004 0.00027 D141 3.13954 0.00000 -0.00080 -0.00003 -0.00082 3.13871 D142 -0.00415 0.00000 0.00139 -0.00051 0.00088 -0.00328 D143 -0.00110 0.00000 -0.00035 0.00000 -0.00035 -0.00145 D144 3.13840 0.00000 0.00184 -0.00049 0.00135 3.13975 D145 -3.14113 0.00000 0.00022 0.00002 0.00024 -3.14089 D146 0.00044 0.00000 0.00017 0.00002 0.00019 0.00063 D147 0.00013 0.00000 0.00013 -0.00002 0.00011 0.00024 D148 -3.14149 0.00000 0.00008 -0.00002 0.00006 -3.14143 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.156669 0.001800 NO RMS Displacement 0.023913 0.001200 NO Predicted change in Energy=-6.130554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470090 -0.200576 -0.031499 2 6 0 2.103066 0.912456 0.544468 3 6 0 2.285486 -1.205294 -0.580417 4 6 0 3.485094 1.023213 0.569775 5 1 0 1.522777 1.698641 1.016146 6 6 0 3.665323 -1.096293 -0.565839 7 1 0 1.813891 -2.067437 -1.034681 8 6 0 4.295471 0.021831 0.009734 9 1 0 3.944719 1.886113 1.034453 10 1 0 4.268152 -1.878750 -1.009319 11 7 0 5.700644 0.135633 0.026844 12 6 0 6.320929 1.412998 -0.099098 13 6 0 7.366205 1.779124 0.757993 14 6 0 5.901205 2.313282 -1.087008 15 6 0 7.979803 3.021571 0.624630 16 1 0 7.695229 1.086508 1.523301 17 6 0 6.509458 3.559690 -1.203906 18 1 0 5.100493 2.031664 -1.760468 19 6 0 7.553258 3.920415 -0.352260 20 1 0 8.787649 3.291201 1.295711 21 1 0 6.175548 4.245200 -1.974870 22 1 0 8.029774 4.888755 -0.450438 23 6 0 6.520664 -1.020615 0.175753 24 6 0 7.654813 -1.189182 -0.628655 25 6 0 6.212743 -1.995317 1.133840 26 6 0 8.465164 -2.310043 -0.472435 27 1 0 7.898309 -0.439031 -1.371344 28 6 0 7.019516 -3.120911 1.272807 29 1 0 5.341705 -1.867219 1.765103 30 6 0 8.151080 -3.284279 0.474321 31 1 0 9.339427 -2.426814 -1.103063 32 1 0 6.768599 -3.866538 2.019003 33 1 0 8.780386 -4.158928 0.589537 34 6 0 0.022504 -0.345964 -0.074236 35 6 0 -1.921863 -1.128449 -0.322747 36 6 0 -2.121978 0.176319 0.085640 37 6 0 -5.487198 -0.738249 -0.205858 38 6 0 -7.652042 -1.361227 -0.402127 39 6 0 -7.617752 -0.014735 0.004323 40 1 0 -8.544877 -1.937418 -0.579244 41 6 0 -4.058928 -0.616272 -0.163994 42 6 0 -8.617814 0.945701 0.289423 43 1 0 -8.256993 1.926497 0.586217 44 6 0 -9.986232 0.817790 0.244798 45 6 0 -10.811903 1.931381 0.575933 46 6 0 -10.645346 -0.388616 -0.121023 47 7 0 -11.473242 2.841468 0.846461 48 7 0 -11.163661 -1.378598 -0.421094 49 7 0 -0.618134 -1.466845 -0.427201 50 7 0 -3.425719 0.511712 0.188790 51 6 0 -6.335924 -1.808236 -0.531790 52 1 0 -6.027003 -2.798546 -0.828543 53 7 0 -0.855714 0.686709 0.252585 54 1 0 -0.602015 1.631022 0.491347 55 7 0 -3.183402 -1.647066 -0.484319 56 1 0 -3.435419 -2.578653 -0.773729 57 7 0 -6.274245 0.323496 0.111712 58 1 0 -5.895417 1.219083 0.385147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975965 0.0236110 0.0221971 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9663310086 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.74D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000044 -0.000157 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126620 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007419 -0.000006315 -0.000000798 2 6 0.000001985 0.000001192 0.000003099 3 6 -0.000010620 0.000006853 0.000001738 4 6 -0.000001777 -0.000001886 0.000001066 5 1 -0.000003467 0.000000267 -0.000003603 6 6 0.000006143 0.000005634 0.000001118 7 1 0.000000379 0.000001265 -0.000000125 8 6 -0.000007573 -0.000005965 -0.000005392 9 1 -0.000001085 -0.000002749 0.000001422 10 1 -0.000001154 0.000002215 -0.000001080 11 7 0.000015412 0.000007811 0.000001238 12 6 -0.000009847 -0.000005762 0.000003926 13 6 0.000006843 0.000003178 -0.000001080 14 6 0.000000322 0.000004084 0.000001708 15 6 -0.000005186 0.000000121 0.000000566 16 1 -0.000000397 0.000001136 0.000000470 17 6 0.000005529 -0.000000481 0.000004036 18 1 0.000002340 0.000002322 0.000000860 19 6 -0.000002270 0.000000156 0.000001763 20 1 -0.000000146 -0.000000571 0.000001776 21 1 -0.000000934 0.000001440 0.000002715 22 1 -0.000000252 0.000000879 0.000002957 23 6 -0.000005459 -0.000002841 -0.000001758 24 6 0.000005266 0.000000148 -0.000001808 25 6 0.000001416 0.000004443 -0.000003912 26 6 -0.000003593 -0.000003763 0.000001468 27 1 -0.000000442 0.000000362 -0.000000292 28 6 0.000003906 0.000002319 -0.000000982 29 1 0.000002648 -0.000003253 0.000000496 30 6 -0.000003620 0.000003541 -0.000001548 31 1 0.000000422 0.000001741 -0.000001382 32 1 -0.000000119 -0.000000632 -0.000002990 33 1 0.000001092 0.000000362 -0.000002586 34 6 0.000001073 -0.000005047 -0.000001765 35 6 -0.000010794 0.000005434 -0.000000881 36 6 0.000005461 0.000004125 -0.000002431 37 6 -0.000002435 -0.000008045 0.000001530 38 6 -0.000003266 -0.000000400 0.000003209 39 6 0.000010015 0.000000527 -0.000005279 40 1 0.000001659 -0.000001070 -0.000000332 41 6 -0.000000641 -0.000004341 -0.000003788 42 6 -0.000004192 0.000005885 0.000002222 43 1 -0.000001088 -0.000003273 0.000001253 44 6 0.000009034 -0.000009119 -0.000001441 45 6 0.000000873 -0.000001192 -0.000000505 46 6 -0.000008843 0.000003880 0.000004715 47 7 -0.000002994 0.000000249 0.000003101 48 7 0.000002065 -0.000002795 -0.000003708 49 7 0.000014565 0.000003997 -0.000000530 50 7 -0.000000895 0.000000859 0.000008334 51 6 0.000004164 0.000001721 -0.000009098 52 1 0.000000209 0.000001677 -0.000001364 53 7 -0.000007323 -0.000001946 -0.000000935 54 1 0.000002752 -0.000006897 0.000002342 55 7 -0.000005397 -0.000004166 -0.000001453 56 1 0.000000721 0.000003891 -0.000000930 57 7 -0.000006034 0.000001689 0.000009549 58 1 -0.000001867 -0.000002894 -0.000004901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015412 RMS 0.000004178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014671 RMS 0.000002946 Search for a local minimum. Step number 52 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 49 50 51 52 DE= -6.38D-07 DEPred=-6.13D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.77D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00091 0.00258 0.00313 0.00526 0.00909 Eigenvalues --- 0.01436 0.01608 0.01645 0.01806 0.01820 Eigenvalues --- 0.01837 0.01867 0.01874 0.01889 0.01908 Eigenvalues --- 0.01921 0.01946 0.01957 0.02029 0.02035 Eigenvalues --- 0.02060 0.02076 0.02092 0.02094 0.02100 Eigenvalues --- 0.02117 0.02120 0.02136 0.02139 0.02145 Eigenvalues --- 0.02148 0.02152 0.02155 0.02165 0.02171 Eigenvalues --- 0.02172 0.02173 0.02176 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02199 0.02217 Eigenvalues --- 0.02256 0.02303 0.02424 0.02426 0.03217 Eigenvalues --- 0.04010 0.04238 0.04778 0.04917 0.04948 Eigenvalues --- 0.06576 0.08167 0.10654 0.12543 0.14451 Eigenvalues --- 0.15213 0.15859 0.15867 0.15961 0.15987 Eigenvalues --- 0.15991 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16011 0.16020 0.16026 Eigenvalues --- 0.16042 0.16075 0.19197 0.20413 0.21111 Eigenvalues --- 0.21768 0.21865 0.21995 0.22052 0.22135 Eigenvalues --- 0.22678 0.23023 0.23058 0.23230 0.23695 Eigenvalues --- 0.23983 0.24240 0.24369 0.24556 0.24582 Eigenvalues --- 0.24882 0.24966 0.25043 0.25062 0.25560 Eigenvalues --- 0.25981 0.27004 0.28076 0.29864 0.30780 Eigenvalues --- 0.35260 0.35404 0.35478 0.35481 0.35482 Eigenvalues --- 0.35509 0.35555 0.35588 0.35597 0.35599 Eigenvalues --- 0.35611 0.35666 0.35698 0.35716 0.35742 Eigenvalues --- 0.35940 0.36165 0.36596 0.37125 0.38068 Eigenvalues --- 0.39445 0.39985 0.40054 0.40927 0.41353 Eigenvalues --- 0.41503 0.41690 0.41994 0.42014 0.42204 Eigenvalues --- 0.42224 0.42289 0.42341 0.42988 0.44038 Eigenvalues --- 0.44345 0.44653 0.44840 0.45111 0.45724 Eigenvalues --- 0.45843 0.45893 0.46003 0.46101 0.46222 Eigenvalues --- 0.46498 0.46610 0.46763 0.46803 0.46895 Eigenvalues --- 0.47098 0.47986 0.48412 0.48876 0.49380 Eigenvalues --- 0.51889 0.53376 0.53849 0.54297 0.55310 Eigenvalues --- 0.58034 1.27480 1.30134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.34047654D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55151 0.64529 -0.11083 -0.07399 -0.01199 Iteration 1 RMS(Cart)= 0.01023329 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65319 0.00000 0.00001 0.00000 0.00002 2.65320 R2 2.65615 -0.00001 0.00005 -0.00002 0.00003 2.65618 R3 2.75049 0.00000 0.00003 0.00000 0.00003 2.75052 R4 2.62047 0.00000 0.00002 0.00000 0.00002 2.62048 R5 2.05042 0.00000 -0.00001 0.00000 -0.00001 2.05041 R6 2.61578 0.00001 -0.00002 0.00001 -0.00001 2.61578 R7 2.04584 0.00000 -0.00002 0.00000 -0.00002 2.04582 R8 2.65446 0.00000 -0.00006 0.00000 -0.00006 2.65440 R9 2.04560 0.00000 0.00001 0.00000 0.00001 2.04561 R10 2.65812 0.00000 -0.00005 -0.00002 -0.00007 2.65805 R11 2.04607 0.00000 0.00001 0.00000 0.00001 2.04609 R12 2.66428 0.00001 0.00013 0.00002 0.00015 2.66444 R13 2.69396 0.00000 -0.00011 -0.00002 -0.00013 2.69383 R14 2.69345 0.00000 -0.00002 -0.00001 -0.00003 2.69342 R15 2.64646 0.00000 0.00004 0.00001 0.00004 2.64651 R16 2.64740 0.00000 0.00003 0.00000 0.00003 2.64744 R17 2.63070 0.00000 0.00000 -0.00001 -0.00001 2.63069 R18 2.04726 0.00000 -0.00001 0.00000 -0.00001 2.04725 R19 2.63016 0.00000 -0.00001 0.00000 -0.00001 2.63015 R20 2.04754 0.00000 -0.00001 0.00000 -0.00001 2.04753 R21 2.63491 0.00000 0.00000 0.00000 0.00000 2.63491 R22 2.04899 0.00000 0.00000 0.00000 0.00000 2.04900 R23 2.63543 -0.00001 0.00000 -0.00001 -0.00001 2.63542 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R26 2.64682 0.00000 0.00001 0.00000 0.00001 2.64683 R27 2.64750 0.00000 0.00000 0.00000 -0.00001 2.64749 R28 2.63032 0.00000 0.00001 0.00000 0.00001 2.63033 R29 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.63015 0.00000 -0.00002 0.00000 -0.00002 2.63014 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63489 0.00000 0.00001 0.00000 0.00001 2.63489 R33 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R34 2.63527 -0.00001 0.00000 -0.00001 -0.00001 2.63527 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R37 2.52925 -0.00001 0.00005 -0.00001 0.00004 2.52929 R38 2.63513 0.00000 -0.00001 0.00000 -0.00001 2.63512 R39 2.61114 0.00000 -0.00001 0.00000 -0.00001 2.61113 R40 2.55297 0.00001 -0.00006 0.00002 -0.00005 2.55292 R41 2.59557 0.00000 0.00002 0.00001 0.00003 2.59560 R42 2.55139 0.00000 -0.00002 0.00001 -0.00001 2.55138 R43 2.59918 0.00000 -0.00003 0.00000 -0.00003 2.59914 R44 2.71002 0.00000 0.00000 0.00000 0.00001 2.71002 R45 2.65333 0.00000 -0.00001 -0.00001 -0.00001 2.65331 R46 2.56864 0.00000 0.00002 0.00000 0.00002 2.56866 R47 2.65869 0.00000 -0.00001 -0.00001 -0.00001 2.65868 R48 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 R49 2.63804 0.00000 0.00001 0.00001 0.00002 2.63806 R50 2.67504 0.00000 0.00001 0.00001 0.00002 2.67507 R51 2.62593 -0.00001 -0.00002 -0.00001 -0.00003 2.62590 R52 2.53375 0.00001 0.00001 0.00000 0.00002 2.53377 R53 2.62644 0.00000 0.00001 -0.00001 0.00001 2.62645 R54 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R55 2.59858 0.00000 0.00000 -0.00001 -0.00001 2.59857 R56 2.69342 0.00000 0.00000 0.00001 0.00002 2.69344 R57 2.68825 0.00000 0.00000 0.00000 0.00000 2.68825 R58 2.18655 0.00000 -0.00001 0.00001 0.00000 2.18655 R59 2.18650 0.00000 0.00000 0.00001 0.00000 2.18650 R60 2.03899 0.00000 0.00000 0.00000 -0.00001 2.03898 R61 1.90206 -0.00001 -0.00003 -0.00001 -0.00004 1.90202 R62 1.90396 0.00000 0.00000 -0.00001 -0.00001 1.90396 R63 1.90886 0.00000 0.00000 -0.00001 -0.00001 1.90885 A1 2.05481 0.00000 -0.00005 0.00000 -0.00006 2.05476 A2 2.14078 0.00000 0.00024 0.00001 0.00025 2.14103 A3 2.08759 0.00000 -0.00018 -0.00001 -0.00019 2.08740 A4 2.11779 0.00000 0.00003 0.00000 0.00003 2.11782 A5 2.10787 0.00000 0.00021 0.00000 0.00021 2.10808 A6 2.05693 0.00000 -0.00021 0.00000 -0.00021 2.05671 A7 2.11517 0.00000 0.00001 0.00000 0.00002 2.11519 A8 2.07191 0.00000 -0.00005 0.00000 -0.00004 2.07187 A9 2.09597 0.00000 0.00004 -0.00001 0.00003 2.09599 A10 2.10686 0.00000 -0.00002 0.00000 -0.00001 2.10685 A11 2.08826 0.00000 0.00003 -0.00001 0.00002 2.08828 A12 2.08802 0.00000 -0.00001 0.00000 -0.00001 2.08801 A13 2.11003 0.00000 0.00001 0.00000 0.00001 2.11003 A14 2.08723 0.00000 0.00003 0.00000 0.00003 2.08726 A15 2.08590 0.00000 -0.00004 0.00000 -0.00003 2.08587 A16 2.06164 0.00000 0.00003 -0.00001 0.00002 2.06166 A17 2.10901 0.00001 0.00007 0.00001 0.00007 2.10909 A18 2.11253 0.00000 -0.00009 0.00000 -0.00009 2.11244 A19 2.10008 0.00001 0.00002 0.00001 0.00002 2.10010 A20 2.10504 -0.00001 -0.00033 -0.00003 -0.00036 2.10469 A21 2.07805 0.00000 0.00031 0.00003 0.00033 2.07839 A22 2.10012 0.00000 0.00010 0.00001 0.00011 2.10022 A23 2.10337 0.00000 -0.00005 0.00001 -0.00004 2.10333 A24 2.07966 -0.00001 -0.00005 -0.00002 -0.00007 2.07960 A25 2.09865 0.00000 0.00001 0.00001 0.00001 2.09866 A26 2.08504 0.00000 0.00003 0.00000 0.00003 2.08508 A27 2.09948 0.00000 -0.00004 -0.00001 -0.00005 2.09944 A28 2.09877 0.00000 0.00003 0.00001 0.00003 2.09880 A29 2.08596 0.00000 0.00001 0.00001 0.00001 2.08598 A30 2.09845 0.00000 -0.00004 -0.00001 -0.00005 2.09841 A31 2.10322 0.00000 0.00004 0.00001 0.00004 2.10326 A32 2.08408 0.00000 -0.00003 -0.00001 -0.00003 2.08405 A33 2.09583 0.00000 -0.00001 0.00000 -0.00001 2.09582 A34 2.10300 0.00000 0.00002 0.00001 0.00002 2.10302 A35 2.08435 0.00000 -0.00002 -0.00001 -0.00003 2.08432 A36 2.09571 0.00000 0.00000 0.00000 0.00001 2.09572 A37 2.08296 0.00000 -0.00004 -0.00001 -0.00005 2.08291 A38 2.10016 0.00000 0.00001 0.00000 0.00002 2.10017 A39 2.10007 0.00000 0.00002 0.00001 0.00003 2.10010 A40 2.09843 0.00001 0.00017 0.00002 0.00018 2.09862 A41 2.10526 -0.00001 -0.00016 -0.00001 -0.00017 2.10509 A42 2.07944 0.00000 0.00000 0.00000 -0.00001 2.07943 A43 2.09888 0.00000 -0.00003 0.00000 -0.00003 2.09885 A44 2.08564 0.00000 -0.00001 0.00000 -0.00001 2.08563 A45 2.09867 0.00000 0.00004 0.00000 0.00004 2.09871 A46 2.09847 0.00000 0.00003 0.00000 0.00004 2.09851 A47 2.08626 0.00000 -0.00001 0.00001 0.00000 2.08627 A48 2.09845 0.00000 -0.00003 -0.00001 -0.00004 2.09841 A49 2.10333 0.00000 0.00003 0.00000 0.00003 2.10336 A50 2.08388 0.00000 -0.00002 -0.00001 -0.00003 2.08386 A51 2.09589 0.00000 -0.00001 0.00000 0.00000 2.09589 A52 2.10357 0.00000 -0.00002 0.00000 -0.00002 2.10355 A53 2.08368 0.00000 0.00002 -0.00001 0.00001 2.08369 A54 2.09584 0.00000 0.00000 0.00000 0.00001 2.09585 A55 2.08256 0.00000 -0.00001 0.00000 -0.00001 2.08255 A56 2.10056 0.00000 -0.00002 0.00000 -0.00002 2.10055 A57 2.10006 0.00000 0.00002 0.00000 0.00003 2.10008 A58 2.17420 0.00000 -0.00020 0.00000 -0.00020 2.17400 A59 2.14780 0.00000 0.00029 0.00001 0.00029 2.14810 A60 1.96118 0.00000 -0.00009 0.00000 -0.00010 1.96109 A61 1.98138 0.00000 -0.00002 -0.00001 -0.00003 1.98135 A62 1.83205 0.00000 0.00000 0.00000 0.00000 1.83205 A63 2.46976 0.00000 0.00002 0.00001 0.00003 2.46978 A64 1.97905 0.00000 0.00002 -0.00001 0.00001 1.97905 A65 1.82652 0.00000 -0.00001 0.00001 0.00000 1.82652 A66 2.47761 0.00000 -0.00001 0.00000 0.00000 2.47761 A67 2.30989 0.00000 0.00002 -0.00001 0.00002 2.30991 A68 2.09835 0.00000 -0.00002 0.00001 -0.00002 2.09833 A69 1.87495 0.00000 0.00000 0.00000 0.00000 1.87495 A70 2.18902 0.00000 0.00003 0.00001 0.00004 2.18905 A71 1.88632 0.00000 0.00001 0.00000 0.00000 1.88632 A72 2.20785 0.00000 -0.00003 -0.00001 -0.00004 2.20781 A73 2.33271 0.00000 -0.00003 -0.00002 -0.00004 2.33267 A74 1.85338 0.00000 0.00000 0.00000 0.00001 1.85339 A75 2.09710 0.00000 0.00002 0.00001 0.00003 2.09713 A76 2.15266 0.00000 -0.00003 0.00001 -0.00002 2.15264 A77 2.16226 0.00000 0.00003 0.00000 0.00002 2.16228 A78 1.96826 0.00000 0.00000 -0.00001 0.00000 1.96826 A79 2.01852 0.00000 0.00001 0.00001 0.00002 2.01854 A80 2.25672 0.00000 0.00000 -0.00001 -0.00001 2.25671 A81 2.00794 0.00000 -0.00001 0.00000 -0.00001 2.00793 A82 2.09009 0.00000 -0.00002 0.00000 -0.00002 2.09007 A83 2.15113 0.00001 0.00004 0.00003 0.00007 2.15120 A84 2.04196 -0.00001 -0.00002 -0.00003 -0.00005 2.04192 A85 1.80467 0.00000 0.00006 0.00001 0.00007 1.80474 A86 1.79974 0.00000 -0.00001 0.00001 0.00000 1.79974 A87 1.88001 0.00000 -0.00001 0.00000 -0.00001 1.88000 A88 2.20211 0.00000 0.00001 0.00000 0.00001 2.20212 A89 2.20107 0.00000 -0.00001 0.00000 -0.00001 2.20106 A90 1.85101 0.00001 0.00006 0.00000 0.00006 1.85107 A91 2.20389 -0.00001 0.00026 -0.00003 0.00024 2.20412 A92 2.22557 0.00000 -0.00009 0.00002 -0.00006 2.22551 A93 1.84568 0.00000 -0.00001 0.00000 -0.00001 1.84567 A94 2.23021 0.00000 0.00002 0.00000 0.00003 2.23023 A95 2.20730 0.00000 -0.00001 -0.00001 -0.00002 2.20728 A96 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A97 2.13962 0.00000 -0.00001 0.00001 0.00000 2.13962 A98 2.21345 0.00000 0.00001 -0.00001 0.00000 2.21345 A99 3.13218 0.00000 0.00002 0.00003 0.00005 3.13223 A100 3.12434 -0.00001 0.00000 -0.00005 -0.00005 3.12429 A101 3.14265 0.00000 0.00006 0.00001 0.00007 3.14273 A102 3.14089 0.00000 0.00007 0.00004 0.00011 3.14100 D1 0.00330 0.00000 -0.00042 0.00002 -0.00040 0.00290 D2 -3.10048 0.00000 -0.00135 0.00005 -0.00130 -3.10178 D3 -3.14114 0.00000 -0.00040 0.00000 -0.00040 -3.14154 D4 0.03826 0.00000 -0.00132 0.00003 -0.00129 0.03697 D5 -0.01065 0.00000 0.00048 0.00001 0.00049 -0.01016 D6 -3.13439 0.00000 0.00026 -0.00002 0.00024 -3.13415 D7 3.13371 0.00000 0.00046 0.00002 0.00048 3.13419 D8 0.00996 0.00000 0.00023 0.00000 0.00023 0.01019 D9 -2.95871 -0.00001 -0.00888 0.00019 -0.00869 -2.96740 D10 0.18423 -0.00001 -0.00922 0.00020 -0.00902 0.17521 D11 0.17998 -0.00001 -0.00886 0.00017 -0.00869 0.17130 D12 -2.96027 -0.00001 -0.00919 0.00018 -0.00901 -2.96928 D13 0.00612 0.00000 0.00003 -0.00003 0.00000 0.00612 D14 -3.12527 0.00000 -0.00023 0.00001 -0.00022 -3.12548 D15 3.11097 0.00000 0.00094 -0.00005 0.00088 3.11185 D16 -0.02042 0.00000 0.00068 -0.00002 0.00066 -0.01976 D17 0.00866 0.00000 -0.00015 -0.00002 -0.00017 0.00849 D18 -3.12561 0.00000 -0.00033 -0.00001 -0.00035 -3.12596 D19 3.13216 0.00000 0.00008 0.00000 0.00007 3.13224 D20 -0.00211 0.00000 -0.00011 0.00001 -0.00010 -0.00221 D21 -0.00819 0.00000 0.00031 0.00001 0.00032 -0.00787 D22 3.13486 0.00000 0.00034 0.00005 0.00040 3.13526 D23 3.12320 0.00000 0.00056 -0.00003 0.00054 3.12373 D24 -0.01694 0.00000 0.00060 0.00002 0.00062 -0.01632 D25 0.00090 0.00000 -0.00025 0.00002 -0.00023 0.00066 D26 3.14103 0.00000 -0.00028 -0.00003 -0.00031 3.14071 D27 3.13517 0.00000 -0.00007 0.00001 -0.00006 3.13511 D28 -0.00788 0.00000 -0.00010 -0.00004 -0.00014 -0.00802 D29 -0.60081 -0.00001 -0.00170 -0.00022 -0.00192 -0.60273 D30 2.53599 -0.00001 -0.00222 -0.00023 -0.00245 2.53354 D31 2.54229 -0.00001 -0.00166 -0.00017 -0.00184 2.54045 D32 -0.60410 -0.00001 -0.00219 -0.00018 -0.00237 -0.60647 D33 2.33859 0.00000 0.00108 0.00015 0.00122 2.33982 D34 -0.81198 0.00000 0.00112 0.00011 0.00124 -0.81075 D35 -0.79828 0.00000 0.00160 0.00015 0.00175 -0.79653 D36 2.33433 0.00000 0.00164 0.00012 0.00176 2.33609 D37 2.37186 0.00000 0.00019 -0.00003 0.00015 2.37201 D38 -0.78045 0.00000 0.00034 -0.00005 0.00029 -0.78016 D39 -0.77447 0.00000 -0.00033 -0.00004 -0.00037 -0.77484 D40 2.35641 -0.00001 -0.00017 -0.00006 -0.00024 2.35617 D41 3.13013 0.00000 0.00008 0.00000 0.00008 3.13021 D42 -0.00815 0.00000 0.00005 -0.00002 0.00002 -0.00812 D43 -0.00260 0.00000 0.00004 0.00003 0.00006 -0.00254 D44 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D45 3.14009 0.00000 -0.00009 0.00002 -0.00006 3.14002 D46 -0.00306 0.00000 -0.00012 0.00000 -0.00012 -0.00318 D47 -0.01038 0.00000 -0.00004 -0.00001 -0.00005 -0.01043 D48 3.12966 0.00000 -0.00008 -0.00003 -0.00011 3.12955 D49 0.01178 0.00000 0.00000 -0.00002 -0.00003 0.01175 D50 3.14131 0.00000 -0.00001 -0.00001 -0.00002 3.14129 D51 -3.13316 0.00000 0.00003 -0.00001 0.00003 -3.13313 D52 -0.00362 0.00000 0.00002 0.00001 0.00003 -0.00359 D53 0.01436 0.00000 0.00002 -0.00001 0.00000 0.01436 D54 3.13912 0.00000 0.00003 0.00000 0.00003 3.13914 D55 -3.12567 0.00000 0.00005 0.00001 0.00006 -3.12561 D56 -0.00091 0.00000 0.00006 0.00002 0.00009 -0.00082 D57 -0.00788 0.00000 -0.00002 0.00000 -0.00002 -0.00790 D58 3.13641 0.00000 -0.00002 0.00001 0.00000 3.13641 D59 -3.13733 0.00000 -0.00001 -0.00001 -0.00003 -3.13735 D60 0.00696 0.00000 -0.00001 0.00000 -0.00001 0.00695 D61 -0.00518 0.00000 0.00002 0.00002 0.00003 -0.00515 D62 3.13371 0.00000 0.00001 0.00001 0.00002 3.13373 D63 -3.12983 0.00000 0.00001 0.00001 0.00001 -3.12982 D64 0.00906 0.00000 0.00000 -0.00001 -0.00001 0.00905 D65 3.12777 0.00000 0.00018 -0.00001 0.00017 3.12794 D66 -0.01056 0.00000 0.00011 -0.00003 0.00008 -0.01048 D67 -0.00327 0.00000 0.00003 0.00001 0.00003 -0.00323 D68 3.14159 0.00000 -0.00005 -0.00001 -0.00005 3.14154 D69 -3.14099 0.00000 -0.00019 0.00003 -0.00016 -3.14115 D70 0.00166 0.00000 -0.00023 0.00001 -0.00021 0.00144 D71 -0.00999 0.00000 -0.00004 0.00001 -0.00002 -0.01002 D72 3.13265 0.00000 -0.00007 -0.00001 -0.00008 3.13257 D73 0.01232 0.00000 0.00000 -0.00002 -0.00002 0.01230 D74 3.14093 0.00000 -0.00004 -0.00001 -0.00004 3.14089 D75 -3.13256 0.00000 0.00008 0.00000 0.00007 -3.13249 D76 -0.00395 0.00000 0.00004 0.00001 0.00005 -0.00390 D77 0.01438 0.00000 0.00001 -0.00002 -0.00001 0.01438 D78 3.14124 0.00000 0.00001 0.00000 0.00001 3.14125 D79 -3.12827 0.00000 0.00005 0.00000 0.00005 -3.12822 D80 -0.00141 0.00000 0.00005 0.00002 0.00006 -0.00134 D81 -0.00800 0.00000 -0.00002 0.00001 -0.00001 -0.00801 D82 3.13494 0.00000 -0.00002 0.00001 -0.00001 3.13493 D83 -3.13652 0.00000 0.00001 0.00000 0.00001 -3.13651 D84 0.00642 0.00000 0.00001 0.00000 0.00001 0.00643 D85 -0.00534 0.00000 0.00002 0.00001 0.00002 -0.00532 D86 3.13490 0.00000 0.00002 0.00001 0.00003 3.13493 D87 -3.13210 0.00000 0.00002 -0.00001 0.00001 -3.13209 D88 0.00815 0.00000 0.00002 -0.00001 0.00001 0.00815 D89 -3.13764 0.00000 -0.00041 -0.00001 -0.00041 -3.13805 D90 0.00274 0.00000 -0.00010 -0.00001 -0.00012 0.00262 D91 3.13513 0.00000 0.00060 0.00001 0.00061 3.13574 D92 0.06810 0.00000 -0.00276 0.00013 -0.00264 0.06547 D93 -0.00527 0.00000 0.00031 0.00002 0.00033 -0.00495 D94 -3.07229 0.00000 -0.00306 0.00013 -0.00293 -3.07522 D95 3.14131 0.00000 0.00023 0.00003 0.00026 3.14157 D96 -0.00403 0.00000 0.00033 0.00001 0.00034 -0.00370 D97 -0.00195 0.00000 0.00022 0.00001 0.00023 -0.00172 D98 3.13589 0.00000 0.00032 -0.00001 0.00031 3.13620 D99 0.00087 0.00000 -0.00014 0.00000 -0.00014 0.00073 D100 -3.13814 0.00000 -0.00013 0.00003 -0.00010 -3.13823 D101 0.00193 0.00000 -0.00021 0.00001 -0.00019 0.00174 D102 -3.13925 0.00000 0.00051 -0.00002 0.00049 -3.13877 D103 3.14107 0.00000 -0.00022 -0.00001 -0.00023 3.14084 D104 -0.00012 0.00000 0.00050 -0.00005 0.00045 0.00033 D105 0.00106 0.00000 -0.00013 -0.00003 -0.00016 0.00090 D106 -3.13464 0.00000 -0.00029 0.00000 -0.00029 -3.13493 D107 0.00531 0.00000 -0.00036 -0.00002 -0.00038 0.00493 D108 3.07110 0.00000 0.00308 -0.00014 0.00294 3.07404 D109 3.14131 0.00000 -0.00021 -0.00005 -0.00026 3.14105 D110 -0.07608 0.00000 0.00323 -0.00017 0.00306 -0.07302 D111 -3.13295 0.00000 -0.00174 -0.00007 -0.00181 -3.13476 D112 0.01022 0.00000 -0.00197 -0.00006 -0.00204 0.00819 D113 0.00871 0.00000 -0.00176 -0.00003 -0.00179 0.00693 D114 -3.13130 0.00000 -0.00199 -0.00002 -0.00201 -3.13331 D115 -3.14116 0.00000 -0.00006 0.00001 -0.00005 -3.14121 D116 0.00114 0.00000 -0.00023 0.00003 -0.00019 0.00095 D117 0.00036 0.00000 -0.00005 -0.00002 -0.00007 0.00029 D118 -3.14052 0.00000 -0.00021 0.00000 -0.00021 -3.14073 D119 3.14117 0.00000 0.00006 -0.00004 0.00002 3.14119 D120 -0.00210 0.00000 0.00012 0.00004 0.00016 -0.00194 D121 -0.00037 0.00000 0.00004 0.00000 0.00004 -0.00033 D122 3.13955 0.00000 0.00011 0.00007 0.00018 3.13973 D123 -0.00103 0.00000 0.00029 0.00001 0.00031 -0.00072 D124 3.14127 0.00000 0.00014 -0.00002 0.00011 3.14139 D125 3.14089 0.00000 0.00015 -0.00001 0.00014 3.14104 D126 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00004 D127 -0.00023 0.00000 0.00003 0.00004 0.00007 -0.00015 D128 3.14065 0.00000 0.00019 0.00002 0.00022 3.14087 D129 -3.14149 0.00000 -0.00011 0.00002 -0.00009 -3.14158 D130 -0.00061 0.00000 0.00005 0.00000 0.00005 -0.00056 D131 -3.14076 0.00000 -0.00014 -0.00002 -0.00016 -3.14092 D132 0.00036 0.00000 -0.00008 -0.00002 -0.00010 0.00026 D133 0.00004 0.00000 0.00004 0.00002 0.00005 0.00010 D134 3.14117 0.00000 0.00009 0.00002 0.00011 3.14128 D135 0.00023 0.00000 -0.00003 0.00003 0.00000 0.00023 D136 -3.13960 0.00000 -0.00009 -0.00005 -0.00014 -3.13974 D137 -3.14078 0.00000 -0.00016 0.00000 -0.00016 -3.14093 D138 0.00258 0.00000 -0.00022 -0.00008 -0.00030 0.00228 D139 -3.13990 0.00000 -0.00023 0.00005 -0.00018 -3.14008 D140 0.00027 0.00000 -0.00002 0.00004 0.00003 0.00030 D141 3.13871 0.00000 0.00036 -0.00004 0.00032 3.13903 D142 -0.00328 0.00000 -0.00035 -0.00001 -0.00035 -0.00363 D143 -0.00145 0.00000 0.00015 -0.00004 0.00011 -0.00134 D144 3.13975 0.00000 -0.00056 0.00000 -0.00056 3.13919 D145 -3.14089 0.00000 -0.00010 0.00001 -0.00009 -3.14098 D146 0.00063 0.00000 -0.00008 0.00000 -0.00009 0.00054 D147 0.00024 0.00000 -0.00005 0.00002 -0.00003 0.00021 D148 -3.14143 0.00000 -0.00003 0.00000 -0.00003 -3.14145 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.066965 0.001800 NO RMS Displacement 0.010239 0.001200 NO Predicted change in Energy=-2.081394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470207 -0.197829 -0.035926 2 6 0 2.103308 0.915650 0.539059 3 6 0 2.285595 -1.203788 -0.582617 4 6 0 3.485393 1.025425 0.565966 5 1 0 1.523174 1.703548 1.008050 6 6 0 3.665492 -1.095812 -0.566341 7 1 0 1.813933 -2.066186 -1.036303 8 6 0 4.295712 0.022560 0.008583 9 1 0 3.945081 1.888822 1.029663 10 1 0 4.268351 -1.879375 -1.007838 11 7 0 5.701048 0.135026 0.027687 12 6 0 6.322822 1.411276 -0.101404 13 6 0 7.368035 1.778721 0.755236 14 6 0 5.904643 2.309286 -1.092061 15 6 0 7.982972 3.020161 0.618769 16 1 0 7.695943 1.087942 1.522675 17 6 0 6.514258 3.554726 -1.212065 18 1 0 5.104080 2.026650 -1.765265 19 6 0 7.557931 3.916763 -0.360830 20 1 0 8.790721 3.290794 1.289565 21 1 0 6.181474 4.238420 -1.985126 22 1 0 8.035504 4.884334 -0.461406 23 6 0 6.519216 -1.021748 0.182454 24 6 0 7.654709 -1.195058 -0.619059 25 6 0 6.207884 -1.992405 1.143533 26 6 0 8.462960 -2.316618 -0.457050 27 1 0 7.900811 -0.448072 -1.364073 28 6 0 7.012587 -3.118737 1.288304 29 1 0 5.335833 -1.860590 1.772626 30 6 0 8.145465 -3.286852 0.492680 31 1 0 9.338276 -2.437106 -1.085516 32 1 0 6.759006 -3.861190 2.036761 33 1 0 8.773167 -4.162054 0.612360 34 6 0 0.022595 -0.342725 -0.080014 35 6 0 -1.921666 -1.123792 -0.334213 36 6 0 -2.122031 0.177808 0.084022 37 6 0 -5.487090 -0.735416 -0.213491 38 6 0 -7.651842 -1.357194 -0.414453 39 6 0 -7.617751 -0.014627 0.004773 40 1 0 -8.544572 -1.931966 -0.596648 41 6 0 -4.058836 -0.613356 -0.171237 42 6 0 -8.618007 0.942639 0.299743 43 1 0 -8.257395 1.920675 0.605747 44 6 0 -9.986397 0.814603 0.254801 45 6 0 -10.812277 1.924619 0.597264 46 6 0 -10.645354 -0.388437 -0.122225 47 7 0 -11.473822 2.831745 0.877081 48 7 0 -11.163491 -1.375649 -0.431584 49 7 0 -0.617886 -1.461085 -0.441244 50 7 0 -3.425830 0.512059 0.190045 51 6 0 -6.335648 -1.802510 -0.549168 52 1 0 -6.026588 -2.789788 -0.855701 53 7 0 -0.855877 0.687305 0.254354 54 1 0 -0.602519 1.629297 0.502383 55 7 0 -3.183116 -1.641447 -0.499633 56 1 0 -3.434975 -2.570984 -0.795681 57 7 0 -6.274310 0.323005 0.114621 58 1 0 -5.895621 1.216104 0.396244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975886 0.0236073 0.0222004 Standard basis: 6-311+G(d,p) (5D, 7F) There are 994 symmetry adapted cartesian basis functions of A symmetry. There are 956 symmetry adapted basis functions of A symmetry. 956 basis functions, 1528 primitive gaussians, 994 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3336.9618746348 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 956 RedAO= T EigKep= 1.07D-06 NBF= 956 NBsUse= 947 1.00D-06 EigRej= 9.72D-07 NBFU= 947 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-39828.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000019 0.000068 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1593.61126619 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000282 -0.000000461 -0.000000574 2 6 0.000001724 0.000000438 0.000000360 3 6 0.000000858 -0.000000052 -0.000000759 4 6 -0.000001617 0.000000599 0.000000580 5 1 0.000000060 -0.000000873 0.000001622 6 6 0.000000389 0.000001042 -0.000000382 7 1 -0.000000580 0.000001043 -0.000000975 8 6 -0.000000782 -0.000000890 0.000000208 9 1 0.000000579 -0.000000373 0.000001047 10 1 0.000000575 0.000000848 -0.000001140 11 7 0.000000138 0.000002884 -0.000002462 12 6 -0.000000110 -0.000001904 0.000001595 13 6 0.000000730 0.000001342 0.000001492 14 6 -0.000000590 0.000002136 0.000001524 15 6 -0.000000712 -0.000000327 0.000001618 16 1 -0.000000272 -0.000000480 0.000000605 17 6 -0.000000277 0.000001150 0.000003052 18 1 -0.000000404 0.000001173 0.000001379 19 6 -0.000000493 0.000000399 0.000002160 20 1 -0.000000268 -0.000000225 0.000002106 21 1 -0.000000402 0.000001625 0.000002580 22 1 -0.000000406 0.000000850 0.000003037 23 6 0.000000017 -0.000000832 0.000001607 24 6 0.000000173 -0.000000098 -0.000001037 25 6 0.000000344 0.000000228 -0.000000825 26 6 0.000000034 0.000001779 -0.000001850 27 1 -0.000000294 0.000001666 -0.000000168 28 6 0.000001242 -0.000001135 -0.000002676 29 1 -0.000000225 -0.000000553 -0.000001610 30 6 -0.000000525 0.000000588 -0.000001822 31 1 0.000000187 0.000001237 -0.000001447 32 1 0.000000209 -0.000000797 -0.000002384 33 1 0.000000408 0.000000235 -0.000002455 34 6 -0.000001089 0.000000391 -0.000000197 35 6 0.000000551 -0.000001097 -0.000002786 36 6 -0.000000176 0.000002135 -0.000001587 37 6 0.000000987 -0.000000207 -0.000001484 38 6 0.000002392 -0.000001537 -0.000005028 39 6 0.000000885 0.000000326 0.000001615 40 1 -0.000000026 0.000000074 -0.000000648 41 6 0.000001397 -0.000002945 0.000000000 42 6 -0.000000595 -0.000001751 0.000001092 43 1 0.000000087 -0.000001151 0.000000801 44 6 -0.000000261 0.000000621 0.000000995 45 6 -0.000000543 -0.000001797 0.000001476 46 6 0.000000319 -0.000000956 -0.000001473 47 7 0.000000081 -0.000001604 0.000001432 48 7 0.000000239 -0.000000704 -0.000000104 49 7 0.000000696 -0.000000223 -0.000000235 50 7 -0.000000319 0.000000561 0.000001120 51 6 -0.000002602 -0.000000072 0.000000326 52 1 0.000000611 -0.000000238 -0.000001013 53 7 -0.000000618 -0.000001323 0.000003065 54 1 -0.000000092 -0.000000942 -0.000000701 55 7 -0.000000590 0.000001713 0.000000329 56 1 0.000000705 0.000000520 -0.000002121 57 7 -0.000002601 -0.000001748 0.000002802 58 1 0.000001138 -0.000000306 -0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005028 RMS 0.000001299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002042 RMS 0.000000602 Search for a local minimum. Step number 53 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 31 32 33 35 36 34 37 38 39 41 42 43 40 44 45 46 47 48 49 50 51 52 53 DE= 1.38D-08 DEPred=-2.08D-07 R=-6.64D-02 Trust test=-6.64D-02 RLast= 2.00D-02 DXMaxT set to 7.07D-02 ITU= -1 0 0 0 0 0 1 1 -1 0 0 -1 -1 1 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00107 0.00254 0.00261 0.00523 0.00891 Eigenvalues --- 0.01433 0.01599 0.01636 0.01796 0.01819 Eigenvalues --- 0.01835 0.01864 0.01875 0.01888 0.01908 Eigenvalues --- 0.01914 0.01947 0.01960 0.02017 0.02034 Eigenvalues --- 0.02060 0.02076 0.02092 0.02093 0.02100 Eigenvalues --- 0.02116 0.02120 0.02136 0.02140 0.02145 Eigenvalues --- 0.02149 0.02152 0.02156 0.02165 0.02171 Eigenvalues --- 0.02172 0.02173 0.02177 0.02181 0.02182 Eigenvalues --- 0.02189 0.02191 0.02191 0.02200 0.02217 Eigenvalues --- 0.02254 0.02306 0.02423 0.02427 0.03251 Eigenvalues --- 0.03986 0.04213 0.04761 0.04917 0.04951 Eigenvalues --- 0.06475 0.08098 0.10226 0.12389 0.14447 Eigenvalues --- 0.15211 0.15837 0.15870 0.15959 0.15987 Eigenvalues --- 0.15992 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16011 0.16020 0.16025 Eigenvalues --- 0.16042 0.16075 0.19086 0.20376 0.21065 Eigenvalues --- 0.21726 0.21860 0.21995 0.22050 0.22123 Eigenvalues --- 0.22646 0.23019 0.23053 0.23194 0.23694 Eigenvalues --- 0.24008 0.24246 0.24314 0.24564 0.24581 Eigenvalues --- 0.24861 0.24959 0.25040 0.25077 0.25618 Eigenvalues --- 0.26127 0.26906 0.28223 0.30014 0.30688 Eigenvalues --- 0.35235 0.35387 0.35478 0.35481 0.35482 Eigenvalues --- 0.35511 0.35555 0.35585 0.35588 0.35597 Eigenvalues --- 0.35610 0.35669 0.35695 0.35712 0.35732 Eigenvalues --- 0.35838 0.36148 0.36588 0.36975 0.38061 Eigenvalues --- 0.39378 0.39973 0.40028 0.40922 0.41329 Eigenvalues --- 0.41526 0.41623 0.41954 0.41996 0.42200 Eigenvalues --- 0.42224 0.42284 0.42338 0.42895 0.43945 Eigenvalues --- 0.44209 0.44527 0.44852 0.45112 0.45667 Eigenvalues --- 0.45818 0.45891 0.46003 0.46092 0.46194 Eigenvalues --- 0.46502 0.46607 0.46744 0.46803 0.46899 Eigenvalues --- 0.47098 0.48043 0.48227 0.48696 0.49128 Eigenvalues --- 0.51793 0.53385 0.53870 0.54090 0.55174 Eigenvalues --- 0.57727 1.27505 1.30124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.67129662D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.79123 0.17810 0.07335 -0.05571 0.01304 Iteration 1 RMS(Cart)= 0.00150640 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65320 0.00000 0.00000 0.00000 0.00000 2.65320 R2 2.65618 0.00000 0.00000 -0.00001 -0.00001 2.65617 R3 2.75052 0.00000 0.00000 0.00000 0.00000 2.75052 R4 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R5 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R6 2.61578 0.00000 0.00000 0.00000 0.00000 2.61578 R7 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R8 2.65440 0.00000 0.00001 0.00000 0.00001 2.65441 R9 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R10 2.65805 0.00000 0.00001 0.00000 0.00001 2.65806 R11 2.04609 0.00000 0.00000 0.00000 0.00000 2.04608 R12 2.66444 0.00000 -0.00002 0.00000 -0.00002 2.66441 R13 2.69383 0.00000 0.00002 -0.00001 0.00001 2.69384 R14 2.69342 0.00000 0.00000 0.00000 0.00001 2.69343 R15 2.64651 0.00000 -0.00001 0.00000 0.00000 2.64650 R16 2.64744 0.00000 0.00000 0.00000 0.00000 2.64743 R17 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R18 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R19 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R20 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R21 2.63491 0.00000 0.00000 0.00000 0.00000 2.63491 R22 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R23 2.63542 0.00000 0.00000 0.00000 0.00000 2.63542 R24 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R25 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R26 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R27 2.64749 0.00000 0.00000 0.00000 0.00000 2.64749 R28 2.63033 0.00000 0.00000 0.00000 0.00000 2.63033 R29 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R32 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R33 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R34 2.63527 0.00000 0.00000 0.00000 0.00000 2.63526 R35 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R36 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R37 2.52929 0.00000 0.00000 0.00000 -0.00001 2.52929 R38 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R39 2.61113 0.00000 0.00000 0.00000 0.00000 2.61113 R40 2.55292 0.00000 0.00000 0.00000 0.00001 2.55293 R41 2.59560 0.00000 0.00000 0.00000 0.00000 2.59559 R42 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R43 2.59914 0.00000 0.00000 0.00000 0.00000 2.59915 R44 2.71002 0.00000 0.00000 0.00000 0.00000 2.71002 R45 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R46 2.56866 0.00000 0.00000 0.00000 0.00000 2.56866 R47 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R48 2.03576 0.00000 0.00000 0.00000 0.00000 2.03576 R49 2.63806 0.00000 0.00000 0.00000 0.00000 2.63806 R50 2.67507 0.00000 0.00000 0.00000 0.00000 2.67506 R51 2.62590 0.00000 0.00001 -0.00001 0.00000 2.62590 R52 2.53377 0.00000 0.00000 0.00001 0.00000 2.53377 R53 2.62645 0.00000 0.00000 -0.00001 -0.00001 2.62644 R54 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R55 2.59857 0.00000 0.00000 0.00000 0.00000 2.59857 R56 2.69344 0.00000 0.00000 0.00000 0.00000 2.69343 R57 2.68825 0.00000 0.00000 0.00000 0.00000 2.68825 R58 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R59 2.18650 0.00000 0.00000 0.00000 0.00000 2.18650 R60 2.03898 0.00000 0.00000 0.00000 0.00000 2.03898 R61 1.90202 0.00000 0.00001 0.00000 0.00000 1.90203 R62 1.90396 0.00000 0.00000 0.00000 0.00000 1.90396 R63 1.90885 0.00000 0.00000 0.00000 0.00000 1.90885 A1 2.05476 0.00000 0.00001 0.00000 0.00001 2.05477 A2 2.14103 0.00000 -0.00003 0.00000 -0.00003 2.14099 A3 2.08740 0.00000 0.00003 0.00000 0.00003 2.08742 A4 2.11782 0.00000 0.00000 0.00000 0.00000 2.11782 A5 2.10808 0.00000 -0.00003 -0.00001 -0.00004 2.10805 A6 2.05671 0.00000 0.00003 0.00001 0.00004 2.05675 A7 2.11519 0.00000 0.00000 0.00000 0.00000 2.11518 A8 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A9 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A10 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A11 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A12 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A13 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A14 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A15 2.08587 0.00000 0.00000 0.00000 0.00000 2.08587 A16 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A17 2.10909 0.00000 -0.00001 0.00000 -0.00001 2.10908 A18 2.11244 0.00000 0.00001 0.00000 0.00001 2.11245 A19 2.10010 0.00000 0.00000 0.00001 0.00001 2.10011 A20 2.10469 0.00000 0.00005 0.00000 0.00005 2.10473 A21 2.07839 0.00000 -0.00005 0.00000 -0.00005 2.07834 A22 2.10022 0.00000 -0.00002 0.00000 -0.00002 2.10021 A23 2.10333 0.00000 0.00001 0.00000 0.00001 2.10334 A24 2.07960 0.00000 0.00001 0.00000 0.00001 2.07960 A25 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A26 2.08508 0.00000 -0.00001 0.00000 -0.00001 2.08507 A27 2.09944 0.00000 0.00001 0.00000 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1.82651 A66 2.47761 0.00000 0.00000 0.00000 0.00000 2.47761 A67 2.30991 0.00000 0.00000 0.00001 0.00001 2.30991 A68 2.09833 0.00000 0.00000 -0.00001 -0.00001 2.09832 A69 1.87495 0.00000 0.00000 0.00000 0.00000 1.87495 A70 2.18905 0.00000 -0.00001 0.00000 -0.00001 2.18905 A71 1.88632 0.00000 0.00000 0.00000 0.00000 1.88632 A72 2.20781 0.00000 0.00001 0.00000 0.00001 2.20782 A73 2.33267 0.00000 0.00001 0.00000 0.00001 2.33267 A74 1.85339 0.00000 0.00000 0.00000 0.00000 1.85339 A75 2.09713 0.00000 -0.00001 0.00000 0.00000 2.09712 A76 2.15264 0.00000 0.00000 -0.00001 -0.00001 2.15263 A77 2.16228 0.00000 0.00000 0.00001 0.00000 2.16229 A78 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A79 2.01854 0.00000 0.00000 0.00000 -0.00001 2.01854 A80 2.25671 0.00000 0.00000 0.00000 0.00001 2.25672 A81 2.00793 0.00000 0.00000 0.00000 0.00000 2.00793 A82 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A83 2.15120 0.00000 -0.00001 0.00000 -0.00001 2.15119 A84 2.04192 0.00000 0.00001 0.00000 0.00000 2.04192 A85 1.80474 0.00000 -0.00001 0.00000 -0.00001 1.80473 A86 1.79974 0.00000 0.00000 0.00000 0.00000 1.79973 A87 1.88000 0.00000 0.00000 0.00000 0.00000 1.88000 A88 2.20212 0.00000 0.00000 0.00000 0.00000 2.20212 A89 2.20106 0.00000 0.00000 0.00000 0.00000 2.20107 A90 1.85107 0.00000 -0.00001 0.00000 0.00000 1.85106 A91 2.20412 0.00000 -0.00003 -0.00001 -0.00004 2.20408 A92 2.22551 0.00000 0.00001 0.00001 0.00001 2.22552 A93 1.84567 0.00000 0.00000 0.00000 0.00000 1.84568 A94 2.23023 0.00000 0.00000 0.00000 -0.00001 2.23022 A95 2.20728 0.00000 0.00000 0.00000 0.00000 2.20729 A96 1.93012 0.00000 0.00000 0.00000 0.00000 1.93012 A97 2.13962 0.00000 0.00000 -0.00001 -0.00001 2.13960 A98 2.21345 0.00000 0.00000 0.00001 0.00001 2.21346 A99 3.13223 0.00000 0.00000 0.00000 -0.00001 3.13222 A100 3.12429 0.00000 0.00001 -0.00001 0.00000 3.12429 A101 3.14273 0.00000 -0.00001 0.00000 -0.00001 3.14271 A102 3.14100 0.00000 -0.00002 -0.00001 -0.00003 3.14098 D1 0.00290 0.00000 0.00006 0.00000 0.00006 0.00295 D2 -3.10178 0.00000 0.00018 0.00000 0.00017 -3.10161 D3 -3.14154 0.00000 0.00006 0.00001 0.00006 -3.14148 D4 0.03697 0.00000 0.00018 0.00000 0.00018 0.03715 D5 -0.01016 0.00000 -0.00007 0.00000 -0.00007 -0.01023 D6 -3.13415 0.00000 -0.00003 0.00000 -0.00004 -3.13419 D7 3.13419 0.00000 -0.00007 -0.00001 -0.00008 3.13410 D8 0.01019 0.00000 -0.00003 -0.00001 -0.00004 0.01015 D9 -2.96740 0.00000 0.00119 -0.00001 0.00118 -2.96622 D10 0.17521 0.00000 0.00124 -0.00001 0.00124 0.17644 D11 0.17130 0.00000 0.00120 0.00000 0.00119 0.17249 D12 -2.96928 0.00000 0.00124 0.00000 0.00124 -2.96803 D13 0.00612 0.00000 0.00000 0.00000 0.00000 0.00613 D14 -3.12548 0.00000 0.00003 0.00000 0.00003 -3.12545 D15 3.11185 0.00000 -0.00012 0.00001 -0.00011 3.11174 D16 -0.01976 0.00000 -0.00009 0.00001 -0.00008 -0.01984 D17 0.00849 0.00000 0.00003 0.00000 0.00003 0.00852 D18 -3.12596 0.00000 0.00005 0.00001 0.00006 -3.12590 D19 3.13224 0.00000 -0.00001 0.00000 -0.00001 3.13223 D20 -0.00221 0.00000 0.00001 0.00001 0.00002 -0.00218 D21 -0.00787 0.00000 -0.00004 0.00000 -0.00005 -0.00792 D22 3.13526 0.00000 -0.00006 -0.00001 -0.00007 3.13519 D23 3.12373 0.00000 -0.00007 -0.00001 -0.00008 3.12366 D24 -0.01632 0.00000 -0.00009 -0.00001 -0.00010 -0.01642 D25 0.00066 0.00000 0.00003 0.00000 0.00003 0.00070 D26 3.14071 0.00000 0.00005 0.00000 0.00005 3.14076 D27 3.13511 0.00000 0.00001 0.00000 0.00000 3.13511 D28 -0.00802 0.00000 0.00002 0.00000 0.00002 -0.00800 D29 -0.60273 0.00000 0.00029 0.00005 0.00033 -0.60239 D30 2.53354 0.00000 0.00036 0.00005 0.00041 2.53395 D31 2.54045 0.00000 0.00027 0.00005 0.00032 2.54076 D32 -0.60647 0.00000 0.00034 0.00005 0.00039 -0.60608 D33 2.33982 0.00000 -0.00019 0.00003 -0.00016 2.33966 D34 -0.81075 0.00000 -0.00019 0.00003 -0.00016 -0.81091 D35 -0.79653 0.00000 -0.00026 0.00003 -0.00023 -0.79676 D36 2.33609 0.00000 -0.00026 0.00003 -0.00023 2.33586 D37 2.37201 0.00000 -0.00002 -0.00009 -0.00011 2.37189 D38 -0.78016 0.00000 -0.00004 -0.00009 -0.00014 -0.78029 D39 -0.77484 0.00000 0.00005 -0.00009 -0.00004 -0.77489 D40 2.35617 0.00000 0.00003 -0.00010 -0.00006 2.35611 D41 3.13021 0.00000 -0.00001 0.00000 -0.00001 3.13020 D42 -0.00812 0.00000 0.00000 0.00000 -0.00001 -0.00813 D43 -0.00254 0.00000 -0.00001 0.00000 -0.00001 -0.00255 D44 -3.14087 0.00000 0.00000 0.00000 -0.00001 -3.14087 D45 3.14002 0.00000 0.00001 0.00000 0.00001 3.14003 D46 -0.00318 0.00000 0.00002 0.00000 0.00002 -0.00317 D47 -0.01043 0.00000 0.00001 0.00000 0.00001 -0.01042 D48 3.12955 0.00000 0.00002 0.00000 0.00001 3.12956 D49 0.01175 0.00000 0.00000 0.00000 0.00000 0.01176 D50 3.14129 0.00000 0.00000 0.00000 0.00000 3.14130 D51 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D52 -0.00359 0.00000 0.00000 0.00001 0.00000 -0.00359 D53 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D54 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D55 -3.12561 0.00000 -0.00001 0.00000 -0.00001 -3.12561 D56 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D57 -0.00790 0.00000 0.00000 0.00000 0.00001 -0.00789 D58 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D59 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D60 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D61 -0.00515 0.00000 -0.00001 0.00000 -0.00001 -0.00516 D62 3.13373 0.00000 0.00000 0.00000 0.00000 3.13372 D63 -3.12982 0.00000 0.00000 0.00000 0.00000 -3.12983 D64 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D65 3.12794 0.00000 -0.00002 0.00000 -0.00002 3.12792 D66 -0.01048 0.00000 -0.00001 0.00000 -0.00001 -0.01049 D67 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D68 3.14154 0.00000 0.00001 0.00000 0.00001 3.14154 D69 -3.14115 0.00000 0.00002 0.00000 0.00002 -3.14112 D70 0.00144 0.00000 0.00003 0.00001 0.00004 0.00148 D71 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01001 D72 3.13257 0.00000 0.00001 0.00000 0.00001 3.13259 D73 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D74 3.14089 0.00000 0.00001 0.00000 0.00001 3.14090 D75 -3.13249 0.00000 -0.00001 0.00000 -0.00001 -3.13250 D76 -0.00390 0.00000 -0.00001 0.00000 0.00000 -0.00390 D77 0.01438 0.00000 0.00000 0.00000 0.00000 0.01438 D78 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D79 -3.12822 0.00000 -0.00001 0.00000 -0.00001 -3.12823 D80 -0.00134 0.00000 -0.00001 0.00000 -0.00001 -0.00135 D81 -0.00801 0.00000 0.00000 0.00000 0.00000 -0.00801 D82 3.13493 0.00000 0.00000 0.00000 0.00001 3.13493 D83 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13652 D84 0.00643 0.00000 0.00000 0.00000 0.00000 0.00642 D85 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D86 3.13493 0.00000 0.00000 0.00000 -0.00001 3.13492 D87 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D88 0.00815 0.00000 0.00000 -0.00001 -0.00001 0.00815 D89 -3.13805 0.00000 0.00006 0.00001 0.00007 -3.13798 D90 0.00262 0.00000 0.00002 0.00000 0.00002 0.00264 D91 3.13574 0.00000 -0.00009 -0.00001 -0.00010 3.13564 D92 0.06547 0.00000 0.00035 0.00000 0.00035 0.06582 D93 -0.00495 0.00000 -0.00005 0.00000 -0.00005 -0.00500 D94 -3.07522 0.00000 0.00039 0.00001 0.00040 -3.07482 D95 3.14157 0.00000 -0.00004 0.00001 -0.00002 3.14155 D96 -0.00370 0.00000 -0.00005 0.00000 -0.00005 -0.00374 D97 -0.00172 0.00000 -0.00004 0.00001 -0.00003 -0.00175 D98 3.13620 0.00000 -0.00005 -0.00001 -0.00005 3.13615 D99 0.00073 0.00000 0.00002 0.00000 0.00002 0.00075 D100 -3.13823 0.00000 0.00002 0.00001 0.00003 -3.13821 D101 0.00174 0.00000 0.00003 0.00000 0.00003 0.00177 D102 -3.13877 0.00000 -0.00008 -0.00002 -0.00011 -3.13887 D103 3.14084 0.00000 0.00003 -0.00001 0.00002 3.14085 D104 0.00033 0.00000 -0.00008 -0.00004 -0.00012 0.00021 D105 0.00090 0.00000 0.00003 -0.00001 0.00002 0.00092 D106 -3.13493 0.00000 0.00004 0.00001 0.00006 -3.13487 D107 0.00493 0.00000 0.00005 0.00000 0.00006 0.00498 D108 3.07404 0.00000 -0.00039 -0.00001 -0.00040 3.07364 D109 3.14105 0.00000 0.00004 -0.00002 0.00002 3.14107 D110 -0.07302 0.00000 -0.00040 -0.00003 -0.00044 -0.07346 D111 -3.13476 0.00000 0.00027 0.00003 0.00029 -3.13447 D112 0.00819 0.00000 0.00030 0.00004 0.00033 0.00852 D113 0.00693 0.00000 0.00026 0.00004 0.00030 0.00723 D114 -3.13331 0.00000 0.00029 0.00005 0.00034 -3.13297 D115 -3.14121 0.00000 0.00000 0.00002 0.00002 -3.14119 D116 0.00095 0.00000 0.00003 0.00003 0.00005 0.00100 D117 0.00029 0.00000 0.00001 0.00001 0.00002 0.00031 D118 -3.14073 0.00000 0.00003 0.00001 0.00004 -3.14069 D119 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D120 -0.00194 0.00000 -0.00003 0.00004 0.00002 -0.00192 D121 -0.00033 0.00000 -0.00001 0.00000 -0.00001 -0.00033 D122 3.13973 0.00000 -0.00003 0.00006 0.00002 3.13975 D123 -0.00072 0.00000 -0.00005 -0.00001 -0.00006 -0.00078 D124 3.14139 0.00000 -0.00002 -0.00001 -0.00003 3.14136 D125 3.14104 0.00000 -0.00002 0.00001 -0.00001 3.14102 D126 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D127 -0.00015 0.00000 -0.00001 -0.00001 -0.00002 -0.00018 D128 3.14087 0.00000 -0.00003 -0.00001 -0.00005 3.14082 D129 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D130 -0.00056 0.00000 -0.00001 0.00000 0.00000 -0.00056 D131 -3.14092 0.00000 0.00002 0.00001 0.00003 -3.14089 D132 0.00026 0.00000 0.00002 0.00001 0.00002 0.00028 D133 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00010 D134 3.14128 0.00000 -0.00002 0.00000 -0.00001 3.14127 D135 0.00023 0.00000 0.00000 0.00000 -0.00001 0.00022 D136 -3.13974 0.00000 0.00003 -0.00006 -0.00004 -3.13978 D137 -3.14093 0.00000 0.00002 0.00000 0.00002 -3.14091 D138 0.00228 0.00000 0.00005 -0.00006 -0.00001 0.00227 D139 -3.14008 0.00000 0.00002 0.00002 0.00003 -3.14004 D140 0.00030 0.00000 -0.00001 0.00001 0.00000 0.00030 D141 3.13903 0.00000 -0.00004 -0.00001 -0.00005 3.13898 D142 -0.00363 0.00000 0.00007 0.00001 0.00008 -0.00355 D143 -0.00134 0.00000 -0.00001 0.00000 -0.00002 -0.00136 D144 3.13919 0.00000 0.00010 0.00002 0.00011 3.13930 D145 -3.14098 0.00000 0.00001 0.00000 0.00002 -3.14096 D146 0.00054 0.00000 0.00001 0.00001 0.00002 0.00056 D147 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D148 -3.14145 0.00000 0.00000 0.00000 0.00001 -3.14145 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009841 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-6.056442D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.404 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4056 -DE/DX = 0.0 ! ! R3 R(1,34) 1.4555 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3867 -DE/DX = 0.0 ! ! R5 R(2,5) 1.085 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3842 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,8) 1.4046 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0825 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4066 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0827 -DE/DX = 0.0 ! ! R12 R(8,11) 1.41 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4255 -DE/DX = 0.0 ! ! R14 R(11,23) 1.4253 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4005 -DE/DX = 0.0 ! ! R16 R(12,14) 1.401 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3921 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0834 -DE/DX = 0.0 ! ! R19 R(14,17) 1.3918 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0835 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3943 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0843 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3946 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0843 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R26 R(23,24) 1.4006 -DE/DX = 0.0 ! ! R27 R(23,25) 1.401 -DE/DX = 0.0 ! ! R28 R(24,26) 1.3919 -DE/DX = 0.0 ! ! R29 R(24,27) 1.0833 -DE/DX = 0.0 ! ! R30 R(25,28) 1.3918 -DE/DX = 0.0 ! ! R31 R(25,29) 1.0833 -DE/DX = 0.0 ! ! R32 R(26,30) 1.3943 -DE/DX = 0.0 ! ! R33 R(26,31) 1.0843 -DE/DX = 0.0 ! ! R34 R(28,30) 1.3945 -DE/DX = 0.0 ! ! R35 R(28,32) 1.0843 -DE/DX = 0.0 ! ! R36 R(30,33) 1.0837 -DE/DX = 0.0 ! ! R37 R(34,49) 1.3384 -DE/DX = 0.0 ! ! R38 R(34,53) 1.3944 -DE/DX = 0.0 ! ! R39 R(35,36) 1.3817 -DE/DX = 0.0 ! ! R40 R(35,49) 1.3509 -DE/DX = 0.0 ! ! R41 R(35,55) 1.3735 -DE/DX = 0.0 ! ! R42 R(36,50) 1.3501 -DE/DX = 0.0 ! ! R43 R(36,53) 1.3754 -DE/DX = 0.0 ! ! R44 R(37,41) 1.4341 -DE/DX = 0.0 ! ! R45 R(37,51) 1.4041 -DE/DX = 0.0 ! ! R46 R(37,57) 1.3593 -DE/DX = 0.0 ! ! R47 R(38,39) 1.4069 -DE/DX = 0.0 ! ! R48 R(38,40) 1.0773 -DE/DX = 0.0 ! ! R49 R(38,51) 1.396 -DE/DX = 0.0 ! ! R50 R(39,42) 1.4156 -DE/DX = 0.0 ! ! R51 R(39,57) 1.3896 -DE/DX = 0.0 ! ! R52 R(41,50) 1.3408 -DE/DX = 0.0 ! ! R53 R(41,55) 1.3899 -DE/DX = 0.0 ! ! R54 R(42,43) 1.0864 -DE/DX = 0.0 ! ! R55 R(42,44) 1.3751 -DE/DX = 0.0 ! ! R56 R(44,45) 1.4253 -DE/DX = 0.0 ! ! R57 R(44,46) 1.4226 -DE/DX = 0.0 ! ! R58 R(45,47) 1.1571 -DE/DX = 0.0 ! ! R59 R(46,48) 1.157 -DE/DX = 0.0 ! ! R60 R(51,52) 1.079 -DE/DX = 0.0 ! ! R61 R(53,54) 1.0065 -DE/DX = 0.0 ! ! R62 R(55,56) 1.0075 -DE/DX = 0.0 ! ! R63 R(57,58) 1.0101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7288 -DE/DX = 0.0 ! ! A2 A(2,1,34) 122.6719 -DE/DX = 0.0 ! ! A3 A(3,1,34) 119.599 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.3422 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7843 -DE/DX = 0.0 ! ! A6 A(4,2,5) 117.8411 -DE/DX = 0.0 ! ! A7 A(1,3,6) 121.1912 -DE/DX = 0.0 ! ! A8 A(1,3,7) 118.7095 -DE/DX = 0.0 ! ! A9 A(6,3,7) 120.0916 -DE/DX = 0.0 ! ! A10 A(2,4,8) 120.7136 -DE/DX = 0.0 ! ! A11 A(2,4,9) 119.6498 -DE/DX = 0.0 ! ! A12 A(8,4,9) 119.6341 -DE/DX = 0.0 ! ! A13 A(3,6,8) 120.8961 -DE/DX = 0.0 ! ! A14 A(3,6,10) 119.5913 -DE/DX = 0.0 ! ! A15 A(8,6,10) 119.5114 -DE/DX = 0.0 ! ! A16 A(4,8,6) 118.1246 -DE/DX = 0.0 ! ! A17 A(4,8,11) 120.8417 -DE/DX = 0.0 ! ! A18 A(6,8,11) 121.0337 -DE/DX = 0.0 ! ! A19 A(8,11,12) 120.3269 -DE/DX = 0.0 ! ! A20 A(8,11,23) 120.5896 -DE/DX = 0.0 ! ! A21 A(12,11,23) 119.0829 -DE/DX = 0.0 ! ! A22 A(11,12,13) 120.334 -DE/DX = 0.0 ! ! A23 A(11,12,14) 120.5119 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.1521 -DE/DX = 0.0 ! ! A25 A(12,13,15) 120.2446 -DE/DX = 0.0 ! ! A26 A(12,13,16) 119.4661 -DE/DX = 0.0 ! ! A27 A(15,13,16) 120.289 -DE/DX = 0.0 ! ! A28 A(12,14,17) 120.2525 -DE/DX = 0.0 ! ! A29 A(12,14,18) 119.5177 -DE/DX = 0.0 ! ! A30 A(17,14,18) 120.2298 -DE/DX = 0.0 ! ! A31 A(13,15,19) 120.5078 -DE/DX = 0.0 ! ! A32 A(13,15,20) 119.4071 -DE/DX = 0.0 ! ! A33 A(19,15,20) 120.0815 -DE/DX = 0.0 ! ! A34 A(14,17,19) 120.4943 -DE/DX = 0.0 ! ! A35 A(14,17,21) 119.4228 -DE/DX = 0.0 ! ! A36 A(19,17,21) 120.0759 -DE/DX = 0.0 ! ! A37 A(15,19,17) 119.342 -DE/DX = 0.0 ! ! A38 A(15,19,22) 120.331 -DE/DX = 0.0 ! ! A39 A(17,19,22) 120.3268 -DE/DX = 0.0 ! ! A40 A(11,23,24) 120.2418 -DE/DX = 0.0 ! ! A41 A(11,23,25) 120.6128 -DE/DX = 0.0 ! ! A42 A(24,23,25) 119.1427 -DE/DX = 0.0 ! ! A43 A(23,24,26) 120.255 -DE/DX = 0.0 ! ! A44 A(23,24,27) 119.4976 -DE/DX = 0.0 ! ! A45 A(26,24,27) 120.2472 -DE/DX = 0.0 ! ! A46 A(23,25,28) 120.2356 -DE/DX = 0.0 ! ! A47 A(23,25,29) 119.5342 -DE/DX = 0.0 ! ! A48 A(28,25,29) 120.2302 -DE/DX = 0.0 ! ! A49 A(24,26,30) 120.5139 -DE/DX = 0.0 ! ! A50 A(24,26,31) 119.3961 -DE/DX = 0.0 ! ! A51 A(30,26,31) 120.0858 -DE/DX = 0.0 ! ! A52 A(25,28,30) 120.5245 -DE/DX = 0.0 ! ! A53 A(25,28,32) 119.3868 -DE/DX = 0.0 ! ! A54 A(30,28,32) 120.0833 -DE/DX = 0.0 ! ! A55 A(26,30,28) 119.3215 -DE/DX = 0.0 ! ! A56 A(26,30,33) 120.3525 -DE/DX = 0.0 ! ! A57 A(28,30,33) 120.3259 -DE/DX = 0.0 ! ! A58 A(1,34,49) 124.5611 -DE/DX = 0.0 ! ! A59 A(1,34,53) 123.0768 -DE/DX = 0.0 ! ! A60 A(49,34,53) 112.3621 -DE/DX = 0.0 ! ! A61 A(36,35,49) 113.5228 -DE/DX = 0.0 ! ! A62 A(36,35,55) 104.969 -DE/DX = 0.0 ! ! A63 A(49,35,55) 141.5081 -DE/DX = 0.0 ! ! A64 A(35,36,50) 113.3914 -DE/DX = 0.0 ! ! A65 A(35,36,53) 104.6517 -DE/DX = 0.0 ! ! A66 A(50,36,53) 141.9564 -DE/DX = 0.0 ! ! A67 A(41,37,51) 132.3478 -DE/DX = 0.0 ! ! A68 A(41,37,57) 120.2256 -DE/DX = 0.0 ! ! A69 A(51,37,57) 107.4266 -DE/DX = 0.0 ! ! A70 A(39,38,40) 125.4236 -DE/DX = 0.0 ! ! A71 A(39,38,51) 108.0781 -DE/DX = 0.0 ! ! A72 A(40,38,51) 126.4983 -DE/DX = 0.0 ! ! A73 A(38,39,42) 133.6519 -DE/DX = 0.0 ! ! A74 A(38,39,57) 106.1914 -DE/DX = 0.0 ! ! A75 A(42,39,57) 120.1567 -DE/DX = 0.0 ! ! A76 A(37,41,50) 123.3373 -DE/DX = 0.0 ! ! A77 A(37,41,55) 123.8898 -DE/DX = 0.0 ! ! A78 A(50,41,55) 112.7729 -DE/DX = 0.0 ! ! A79 A(39,42,43) 115.654 -DE/DX = 0.0 ! ! A80 A(39,42,44) 129.2999 -DE/DX = 0.0 ! ! A81 A(43,42,44) 115.046 -DE/DX = 0.0 ! ! A82 A(42,44,45) 119.752 -DE/DX = 0.0 ! ! A83 A(42,44,46) 123.2547 -DE/DX = 0.0 ! ! A84 A(45,44,46) 116.9933 -DE/DX = 0.0 ! ! A85 A(34,49,35) 103.4042 -DE/DX = 0.0 ! ! A86 A(36,50,41) 103.1174 -DE/DX = 0.0 ! ! A87 A(37,51,38) 107.716 -DE/DX = 0.0 ! ! A88 A(37,51,52) 126.1724 -DE/DX = 0.0 ! ! A89 A(38,51,52) 126.1115 -DE/DX = 0.0 ! ! A90 A(34,53,36) 106.0583 -DE/DX = 0.0 ! ! A91 A(34,53,54) 126.287 -DE/DX = 0.0 ! ! A92 A(36,53,54) 127.5123 -DE/DX = 0.0 ! ! A93 A(35,55,41) 105.7492 -DE/DX = 0.0 ! ! A94 A(35,55,56) 127.7829 -DE/DX = 0.0 ! ! A95 A(41,55,56) 126.4678 -DE/DX = 0.0 ! ! A96 A(37,57,39) 110.5879 -DE/DX = 0.0 ! ! A97 A(37,57,58) 122.5909 -DE/DX = 0.0 ! ! A98 A(39,57,58) 126.8211 -DE/DX = 0.0 ! ! A99 L(44,45,47,22,-1) 179.4635 -DE/DX = 0.0 ! ! A100 L(44,46,48,7,-1) 179.0088 -DE/DX = 0.0 ! ! A101 L(44,45,47,22,-2) 180.0649 -DE/DX = 0.0 ! ! A102 L(44,46,48,7,-2) 179.9662 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1659 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -177.7189 -DE/DX = 0.0 ! ! D3 D(34,1,2,4) -179.997 -DE/DX = 0.0 ! ! D4 D(34,1,2,5) 2.1182 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -0.5821 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -179.5736 -DE/DX = 0.0 ! ! D7 D(34,1,3,6) 179.5756 -DE/DX = 0.0 ! ! D8 D(34,1,3,7) 0.5841 -DE/DX = 0.0 ! ! D9 D(2,1,34,49) -170.0196 -DE/DX = 0.0 ! ! D10 D(2,1,34,53) 10.0388 -DE/DX = 0.0 ! ! D11 D(3,1,34,49) 9.8145 -DE/DX = 0.0 ! ! D12 D(3,1,34,53) -170.1271 -DE/DX = 0.0 ! ! D13 D(1,2,4,8) 0.3508 -DE/DX = 0.0 ! ! D14 D(1,2,4,9) -179.0771 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 178.2958 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -1.1321 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) 0.4862 -DE/DX = 0.0 ! ! D18 D(1,3,6,10) -179.1041 -DE/DX = 0.0 ! ! D19 D(7,3,6,8) 179.4639 -DE/DX = 0.0 ! ! D20 D(7,3,6,10) -0.1264 -DE/DX = 0.0 ! ! D21 D(2,4,8,6) -0.4512 -DE/DX = 0.0 ! ! D22 D(2,4,8,11) 179.6369 -DE/DX = 0.0 ! ! D23 D(9,4,8,6) 178.9768 -DE/DX = 0.0 ! ! D24 D(9,4,8,11) -0.9351 -DE/DX = 0.0 ! ! D25 D(3,6,8,4) 0.038 -DE/DX = 0.0 ! ! D26 D(3,6,8,11) 179.9497 -DE/DX = 0.0 ! ! D27 D(10,6,8,4) 179.6285 -DE/DX = 0.0 ! ! D28 D(10,6,8,11) -0.4597 -DE/DX = 0.0 ! ! D29 D(4,8,11,12) -34.5337 -DE/DX = 0.0 ! ! D30 D(4,8,11,23) 145.1611 -DE/DX = 0.0 ! ! D31 D(6,8,11,12) 145.557 -DE/DX = 0.0 ! ! D32 D(6,8,11,23) -34.7482 -DE/DX = 0.0 ! ! D33 D(8,11,12,13) 134.0615 -DE/DX = 0.0 ! ! D34 D(8,11,12,14) -46.4523 -DE/DX = 0.0 ! ! D35 D(23,11,12,13) -45.6379 -DE/DX = 0.0 ! ! D36 D(23,11,12,14) 133.8483 -DE/DX = 0.0 ! ! D37 D(8,11,23,24) 135.9061 -DE/DX = 0.0 ! ! D38 D(8,11,23,25) -44.6998 -DE/DX = 0.0 ! ! D39 D(12,11,23,24) -44.3953 -DE/DX = 0.0 ! ! D40 D(12,11,23,25) 134.9988 -DE/DX = 0.0 ! ! D41 D(11,12,13,15) 179.3476 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) -0.4654 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) -0.1455 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) -179.9585 -DE/DX = 0.0 ! ! D45 D(11,12,14,17) 179.9101 -DE/DX = 0.0 ! ! D46 D(11,12,14,18) -0.1823 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -0.5977 -DE/DX = 0.0 ! ! D48 D(13,12,14,18) 179.3098 -DE/DX = 0.0 ! ! D49 D(12,13,15,19) 0.6734 -DE/DX = 0.0 ! ! D50 D(12,13,15,20) 179.9827 -DE/DX = 0.0 ! ! D51 D(16,13,15,19) -179.5151 -DE/DX = 0.0 ! ! D52 D(16,13,15,20) -0.2059 -DE/DX = 0.0 ! ! D53 D(12,14,17,19) 0.8229 -DE/DX = 0.0 ! ! D54 D(12,14,17,21) 179.8597 -DE/DX = 0.0 ! ! D55 D(18,14,17,19) -179.084 -DE/DX = 0.0 ! ! D56 D(18,14,17,21) -0.0472 -DE/DX = 0.0 ! ! D57 D(13,15,19,17) -0.4526 -DE/DX = 0.0 ! ! D58 D(13,15,19,22) 179.703 -DE/DX = 0.0 ! ! D59 D(20,15,19,17) -179.7572 -DE/DX = 0.0 ! ! D60 D(20,15,19,22) 0.3984 -DE/DX = 0.0 ! ! D61 D(14,17,19,15) -0.2951 -DE/DX = 0.0 ! ! D62 D(14,17,19,22) 179.5493 -DE/DX = 0.0 ! ! D63 D(21,17,19,15) -179.3256 -DE/DX = 0.0 ! ! D64 D(21,17,19,22) 0.5188 -DE/DX = 0.0 ! ! D65 D(11,23,24,26) 179.2179 -DE/DX = 0.0 ! ! D66 D(11,23,24,27) -0.6003 -DE/DX = 0.0 ! ! D67 D(25,23,24,26) -0.1851 -DE/DX = 0.0 ! ! D68 D(25,23,24,27) 179.9967 -DE/DX = 0.0 ! ! D69 D(11,23,25,28) -179.9746 -DE/DX = 0.0 ! ! D70 D(11,23,25,29) 0.0826 -DE/DX = 0.0 ! ! D71 D(24,23,25,28) -0.5738 -DE/DX = 0.0 ! ! D72 D(24,23,25,29) 179.4833 -DE/DX = 0.0 ! ! D73 D(23,24,26,30) 0.7048 -DE/DX = 0.0 ! ! D74 D(23,24,26,31) 179.9598 -DE/DX = 0.0 ! ! D75 D(27,24,26,30) -179.4784 -DE/DX = 0.0 ! ! D76 D(27,24,26,31) -0.2233 -DE/DX = 0.0 ! ! D77 D(23,25,28,30) 0.8238 -DE/DX = 0.0 ! ! D78 D(23,25,28,32) 179.9805 -DE/DX = 0.0 ! ! D79 D(29,25,28,30) -179.2338 -DE/DX = 0.0 ! ! D80 D(29,25,28,32) -0.077 -DE/DX = 0.0 ! ! D81 D(24,26,30,28) -0.459 -DE/DX = 0.0 ! ! D82 D(24,26,30,33) 179.6181 -DE/DX = 0.0 ! ! D83 D(31,26,30,28) -179.7089 -DE/DX = 0.0 ! ! D84 D(31,26,30,33) 0.3681 -DE/DX = 0.0 ! ! D85 D(25,28,30,26) -0.3049 -DE/DX = 0.0 ! ! D86 D(25,28,30,33) 179.6181 -DE/DX = 0.0 ! ! D87 D(32,28,30,26) -179.4558 -DE/DX = 0.0 ! ! D88 D(32,28,30,33) 0.4671 -DE/DX = 0.0 ! ! D89 D(1,34,49,35) -179.7971 -DE/DX = 0.0 ! ! D90 D(53,34,49,35) 0.15 -DE/DX = 0.0 ! ! D91 D(1,34,53,36) 179.6646 -DE/DX = 0.0 ! ! D92 D(1,34,53,54) 3.751 -DE/DX = 0.0 ! ! D93 D(49,34,53,36) -0.2834 -DE/DX = 0.0 ! ! D94 D(49,34,53,54) -176.197 -DE/DX = 0.0 ! ! D95 D(49,35,36,50) 179.9987 -DE/DX = 0.0 ! ! D96 D(49,35,36,53) -0.2118 -DE/DX = 0.0 ! ! D97 D(55,35,36,50) -0.0984 -DE/DX = 0.0 ! ! D98 D(55,35,36,53) 179.6911 -DE/DX = 0.0 ! ! D99 D(36,35,49,34) 0.0418 -DE/DX = 0.0 ! ! D100 D(55,35,49,34) -179.8075 -DE/DX = 0.0 ! ! D101 D(36,35,55,41) 0.0997 -DE/DX = 0.0 ! ! D102 D(36,35,55,56) -179.838 -DE/DX = 0.0 ! ! D103 D(49,35,55,41) 179.9567 -DE/DX = 0.0 ! ! D104 D(49,35,55,56) 0.0189 -DE/DX = 0.0 ! ! D105 D(35,36,50,41) 0.0513 -DE/DX = 0.0 ! ! D106 D(53,36,50,41) -179.6181 -DE/DX = 0.0 ! ! D107 D(35,36,53,34) 0.2823 -DE/DX = 0.0 ! ! D108 D(35,36,53,54) 176.1297 -DE/DX = 0.0 ! ! D109 D(50,36,53,34) 179.9687 -DE/DX = 0.0 ! ! D110 D(50,36,53,54) -4.1839 -DE/DX = 0.0 ! ! D111 D(51,37,41,50) -179.6085 -DE/DX = 0.0 ! ! D112 D(51,37,41,55) 0.469 -DE/DX = 0.0 ! ! D113 D(57,37,41,50) 0.3969 -DE/DX = 0.0 ! ! D114 D(57,37,41,55) -179.5255 -DE/DX = 0.0 ! ! D115 D(41,37,51,38) -179.9783 -DE/DX = 0.0 ! ! D116 D(41,37,51,52) 0.0544 -DE/DX = 0.0 ! ! D117 D(57,37,51,38) 0.0168 -DE/DX = 0.0 ! ! D118 D(57,37,51,52) -179.9506 -DE/DX = 0.0 ! ! D119 D(41,37,57,39) 179.977 -DE/DX = 0.0 ! ! D120 D(41,37,57,58) -0.1112 -DE/DX = 0.0 ! ! D121 D(51,37,57,39) -0.0187 -DE/DX = 0.0 ! ! D122 D(51,37,57,58) 179.893 -DE/DX = 0.0 ! ! D123 D(40,38,39,42) -0.0412 -DE/DX = 0.0 ! ! D124 D(40,38,39,57) 179.9883 -DE/DX = 0.0 ! ! D125 D(51,38,39,42) 179.9682 -DE/DX = 0.0 ! ! D126 D(51,38,39,57) -0.0023 -DE/DX = 0.0 ! ! D127 D(39,38,51,37) -0.0088 -DE/DX = 0.0 ! ! D128 D(39,38,51,52) 179.9586 -DE/DX = 0.0 ! ! D129 D(40,38,51,37) -179.9993 -DE/DX = 0.0 ! ! D130 D(40,38,51,52) -0.0319 -DE/DX = 0.0 ! ! D131 D(38,39,42,43) -179.9616 -DE/DX = 0.0 ! ! D132 D(38,39,42,44) 0.015 -DE/DX = 0.0 ! ! D133 D(57,39,42,43) 0.0056 -DE/DX = 0.0 ! ! D134 D(57,39,42,44) 179.9823 -DE/DX = 0.0 ! ! D135 D(38,39,57,37) 0.0132 -DE/DX = 0.0 ! ! D136 D(38,39,57,58) -179.8939 -DE/DX = 0.0 ! ! D137 D(42,39,57,37) -179.9621 -DE/DX = 0.0 ! ! D138 D(42,39,57,58) 0.1307 -DE/DX = 0.0 ! ! D139 D(37,41,50,36) -179.9133 -DE/DX = 0.0 ! ! D140 D(55,41,50,36) 0.0169 -DE/DX = 0.0 ! ! D141 D(37,41,55,35) 179.8531 -DE/DX = 0.0 ! ! D142 D(37,41,55,56) -0.208 -DE/DX = 0.0 ! ! D143 D(50,41,55,35) -0.0766 -DE/DX = 0.0 ! ! D144 D(50,41,55,56) 179.8622 -DE/DX = 0.0 ! ! D145 D(39,42,44,45) -179.9648 -DE/DX = 0.0 ! ! D146 D(39,42,44,46) 0.0312 -DE/DX = 0.0 ! ! D147 D(43,42,44,45) 0.012 -DE/DX = 0.0 ! ! D148 D(43,42,44,46) -179.9921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H20N8 Framework group C1[X(C30H20N8)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470207 -0.197829 -0.035926 2 6 0 2.103308 0.915650 0.539059 3 6 0 2.285595 -1.203788 -0.582617 4 6 0 3.485393 1.025425 0.565966 5 1 0 1.523174 1.703548 1.008050 6 6 0 3.665492 -1.095812 -0.566341 7 1 0 1.813933 -2.066186 -1.036303 8 6 0 4.295712 0.022560 0.008583 9 1 0 3.945081 1.888822 1.029663 10 1 0 4.268351 -1.879375 -1.007838 11 7 0 5.701048 0.135026 0.027687 12 6 0 6.322822 1.411276 -0.101404 13 6 0 7.368035 1.778721 0.755236 14 6 0 5.904643 2.309286 -1.092061 15 6 0 7.982972 3.020161 0.618769 16 1 0 7.695943 1.087942 1.522675 17 6 0 6.514258 3.554726 -1.212065 18 1 0 5.104080 2.026650 -1.765265 19 6 0 7.557931 3.916763 -0.360830 20 1 0 8.790721 3.290794 1.289565 21 1 0 6.181474 4.238420 -1.985126 22 1 0 8.035504 4.884334 -0.461406 23 6 0 6.519216 -1.021748 0.182454 24 6 0 7.654709 -1.195058 -0.619059 25 6 0 6.207884 -1.992405 1.143533 26 6 0 8.462960 -2.316618 -0.457050 27 1 0 7.900811 -0.448072 -1.364073 28 6 0 7.012587 -3.118737 1.288304 29 1 0 5.335833 -1.860590 1.772626 30 6 0 8.145465 -3.286852 0.492680 31 1 0 9.338276 -2.437106 -1.085516 32 1 0 6.759006 -3.861190 2.036761 33 1 0 8.773167 -4.162054 0.612360 34 6 0 0.022595 -0.342725 -0.080014 35 6 0 -1.921666 -1.123792 -0.334213 36 6 0 -2.122031 0.177808 0.084022 37 6 0 -5.487090 -0.735416 -0.213491 38 6 0 -7.651842 -1.357194 -0.414453 39 6 0 -7.617751 -0.014627 0.004773 40 1 0 -8.544572 -1.931966 -0.596648 41 6 0 -4.058836 -0.613356 -0.171237 42 6 0 -8.618007 0.942639 0.299743 43 1 0 -8.257395 1.920675 0.605747 44 6 0 -9.986397 0.814603 0.254801 45 6 0 -10.812277 1.924619 0.597264 46 6 0 -10.645354 -0.388437 -0.122225 47 7 0 -11.473822 2.831745 0.877081 48 7 0 -11.163491 -1.375649 -0.431584 49 7 0 -0.617886 -1.461085 -0.441244 50 7 0 -3.425830 0.512059 0.190045 51 6 0 -6.335648 -1.802510 -0.549168 52 1 0 -6.026588 -2.789788 -0.855701 53 7 0 -0.855877 0.687305 0.254354 54 1 0 -0.602519 1.629297 0.502383 55 7 0 -3.183116 -1.641447 -0.499633 56 1 0 -3.434975 -2.570984 -0.795681 57 7 0 -6.274310 0.323005 0.114621 58 1 0 -5.895621 1.216104 0.396244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975886 0.0236073 0.0222004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40123 -14.39431 -14.39384 -14.36376 -14.33805 Alpha occ. eigenvalues -- -14.32674 -14.32513 -14.31883 -10.27425 -10.26794 Alpha occ. eigenvalues -- -10.25377 -10.25235 -10.24667 -10.24606 -10.24440 Alpha occ. eigenvalues -- -10.24214 -10.23877 -10.23331 -10.23256 -10.22436 Alpha occ. eigenvalues -- -10.21924 -10.20693 -10.20277 -10.20245 -10.20220 Alpha occ. eigenvalues -- -10.19357 -10.19354 -10.19207 -10.19175 -10.19072 Alpha occ. eigenvalues -- -10.19065 -10.19047 -10.19037 -10.18984 -10.18898 Alpha occ. eigenvalues -- -10.18862 -10.18781 -10.18632 -1.07236 -1.02999 Alpha occ. eigenvalues -- -1.01681 -0.98774 -0.93169 -0.92987 -0.91532 Alpha occ. eigenvalues -- -0.89229 -0.88311 -0.87619 -0.86002 -0.85839 Alpha occ. eigenvalues -- -0.82044 -0.81120 -0.79252 -0.77947 -0.76784 Alpha occ. eigenvalues -- -0.76657 -0.76390 -0.75300 -0.73227 -0.70031 Alpha occ. eigenvalues -- -0.66987 -0.66100 -0.65491 -0.64488 -0.63604 Alpha occ. eigenvalues -- -0.63061 -0.62734 -0.62111 -0.62103 -0.61363 Alpha occ. eigenvalues -- -0.60637 -0.59102 -0.58606 -0.55902 -0.55420 Alpha occ. eigenvalues -- -0.54860 -0.52444 -0.51685 -0.50192 -0.50156 Alpha occ. eigenvalues -- -0.49971 -0.49553 -0.48542 -0.47980 -0.47335 Alpha occ. eigenvalues -- -0.47125 -0.47048 -0.46752 -0.46466 -0.46019 Alpha occ. eigenvalues -- -0.45149 -0.44883 -0.44437 -0.44126 -0.43953 Alpha occ. eigenvalues -- -0.43061 -0.42916 -0.41982 -0.41487 -0.40217 Alpha occ. eigenvalues -- -0.39793 -0.38955 -0.38854 -0.38213 -0.38054 Alpha occ. eigenvalues -- -0.37788 -0.37265 -0.37200 -0.36341 -0.36230 Alpha occ. eigenvalues -- -0.35692 -0.35567 -0.35388 -0.34391 -0.34308 Alpha occ. eigenvalues -- -0.33397 -0.32149 -0.29721 -0.29463 -0.29131 Alpha occ. eigenvalues -- -0.28621 -0.28136 -0.28099 -0.27124 -0.26979 Alpha occ. eigenvalues -- -0.25797 -0.22180 -0.19722 Alpha virt. eigenvalues -- -0.10722 -0.06625 -0.04641 -0.03953 -0.03489 Alpha virt. eigenvalues -- -0.02390 -0.02318 -0.02187 -0.01689 -0.01326 Alpha virt. eigenvalues -- -0.00941 -0.00750 -0.00178 0.00096 0.01207 Alpha virt. eigenvalues -- 0.01348 0.01569 0.01998 0.02092 0.02427 Alpha virt. eigenvalues -- 0.02598 0.02668 0.02753 0.03027 0.03306 Alpha virt. eigenvalues -- 0.03632 0.03752 0.03904 0.04314 0.04435 Alpha virt. eigenvalues -- 0.04694 0.04829 0.04851 0.05166 0.05331 Alpha virt. eigenvalues -- 0.05873 0.06094 0.06269 0.06518 0.06618 Alpha virt. eigenvalues -- 0.07192 0.07374 0.07539 0.07862 0.08053 Alpha virt. eigenvalues -- 0.08151 0.08364 0.08421 0.08634 0.08917 Alpha virt. eigenvalues -- 0.09273 0.09333 0.09430 0.09901 0.10248 Alpha virt. eigenvalues -- 0.10628 0.10752 0.10888 0.10988 0.11490 Alpha virt. eigenvalues -- 0.11576 0.11820 0.11912 0.12089 0.12107 Alpha virt. eigenvalues -- 0.12332 0.12568 0.12815 0.12978 0.13052 Alpha virt. eigenvalues -- 0.13161 0.13374 0.13689 0.13848 0.13983 Alpha virt. eigenvalues -- 0.14207 0.14313 0.14552 0.14844 0.14920 Alpha virt. eigenvalues -- 0.14962 0.15233 0.15349 0.15457 0.15761 Alpha virt. eigenvalues -- 0.15923 0.16325 0.16385 0.16562 0.16596 Alpha virt. eigenvalues -- 0.16844 0.17073 0.17362 0.17640 0.17816 Alpha virt. eigenvalues -- 0.18038 0.18085 0.18513 0.18563 0.18637 Alpha virt. eigenvalues -- 0.18874 0.19209 0.19430 0.19472 0.19554 Alpha virt. eigenvalues -- 0.19763 0.19867 0.19935 0.20018 0.20273 Alpha virt. eigenvalues -- 0.20457 0.20494 0.20747 0.20924 0.21205 Alpha virt. eigenvalues -- 0.21257 0.21425 0.21580 0.21639 0.21793 Alpha virt. eigenvalues -- 0.21903 0.22159 0.22425 0.22560 0.22755 Alpha virt. eigenvalues -- 0.22949 0.23030 0.23236 0.23388 0.23737 Alpha virt. eigenvalues -- 0.23878 0.24069 0.24293 0.24445 0.24509 Alpha virt. eigenvalues -- 0.24604 0.24948 0.25018 0.25112 0.25302 Alpha virt. eigenvalues -- 0.25500 0.25665 0.25843 0.26021 0.26200 Alpha virt. eigenvalues -- 0.26408 0.26607 0.26637 0.26750 0.27011 Alpha virt. eigenvalues -- 0.27225 0.27487 0.27598 0.27738 0.27809 Alpha virt. eigenvalues -- 0.28036 0.28243 0.28342 0.28656 0.29066 Alpha virt. eigenvalues -- 0.29186 0.29315 0.29434 0.29661 0.29724 Alpha virt. eigenvalues -- 0.29980 0.30373 0.30621 0.30683 0.30835 Alpha virt. eigenvalues -- 0.31048 0.31154 0.31438 0.31974 0.32179 Alpha virt. eigenvalues -- 0.32409 0.32728 0.32934 0.33026 0.33558 Alpha virt. eigenvalues -- 0.33710 0.33953 0.34339 0.34478 0.34614 Alpha virt. eigenvalues -- 0.34813 0.35612 0.35650 0.36358 0.36753 Alpha virt. eigenvalues -- 0.37006 0.37378 0.37615 0.38007 0.38411 Alpha virt. eigenvalues -- 0.38573 0.39000 0.39439 0.39720 0.40449 Alpha virt. eigenvalues -- 0.40785 0.41187 0.41928 0.42334 0.42749 Alpha virt. eigenvalues -- 0.42905 0.43565 0.44519 0.44756 0.45827 Alpha virt. eigenvalues -- 0.46543 0.46954 0.47526 0.48005 0.48383 Alpha virt. eigenvalues -- 0.49655 0.49973 0.51284 0.51506 0.51723 Alpha virt. eigenvalues -- 0.52185 0.52403 0.52613 0.53003 0.53334 Alpha virt. eigenvalues -- 0.53558 0.54045 0.54558 0.54788 0.54961 Alpha virt. eigenvalues -- 0.55191 0.55341 0.55857 0.56052 0.56176 Alpha virt. eigenvalues -- 0.56487 0.57020 0.57831 0.57976 0.58315 Alpha virt. eigenvalues -- 0.58648 0.58976 0.59912 0.60111 0.60596 Alpha virt. eigenvalues -- 0.60661 0.61174 0.61283 0.61647 0.62072 Alpha virt. eigenvalues -- 0.62141 0.62327 0.62699 0.63009 0.63370 Alpha virt. eigenvalues -- 0.63631 0.64030 0.64350 0.64463 0.64689 Alpha virt. eigenvalues -- 0.64993 0.65290 0.65495 0.65635 0.66385 Alpha virt. eigenvalues -- 0.66551 0.66835 0.67087 0.67345 0.67708 Alpha virt. eigenvalues -- 0.67862 0.68681 0.69102 0.69317 0.69480 Alpha virt. eigenvalues -- 0.69747 0.70176 0.70267 0.70401 0.70821 Alpha virt. eigenvalues -- 0.70933 0.71480 0.71725 0.72067 0.72575 Alpha virt. eigenvalues -- 0.72909 0.73250 0.73525 0.73645 0.74172 Alpha virt. eigenvalues -- 0.74557 0.75059 0.75403 0.75853 0.76076 Alpha virt. eigenvalues -- 0.76248 0.76623 0.76840 0.76923 0.77273 Alpha virt. eigenvalues -- 0.77929 0.78786 0.79118 0.79561 0.80013 Alpha virt. eigenvalues -- 0.80090 0.80521 0.80744 0.81344 0.81828 Alpha virt. eigenvalues -- 0.82015 0.82463 0.82650 0.83249 0.83399 Alpha virt. eigenvalues -- 0.83672 0.83832 0.84310 0.84353 0.84633 Alpha virt. eigenvalues -- 0.85049 0.85334 0.85779 0.86401 0.86743 Alpha virt. eigenvalues -- 0.87430 0.87712 0.87941 0.88187 0.88654 Alpha virt. eigenvalues -- 0.88938 0.89118 0.89550 0.90054 0.90625 Alpha virt. eigenvalues -- 0.90802 0.90893 0.90996 0.91517 0.91649 Alpha virt. eigenvalues -- 0.92259 0.92689 0.93119 0.93311 0.93551 Alpha virt. eigenvalues -- 0.93725 0.94017 0.94507 0.94878 0.95365 Alpha virt. eigenvalues -- 0.95786 0.96218 0.96702 0.96861 0.98035 Alpha virt. eigenvalues -- 0.98285 0.98611 0.99359 0.99794 0.99981 Alpha virt. eigenvalues -- 1.00538 1.01392 1.01680 1.02113 1.02203 Alpha virt. eigenvalues -- 1.02708 1.02815 1.03298 1.03573 1.04143 Alpha virt. eigenvalues -- 1.04479 1.05063 1.05467 1.05754 1.06010 Alpha virt. eigenvalues -- 1.06134 1.06348 1.06559 1.07309 1.07662 Alpha virt. eigenvalues -- 1.08567 1.08733 1.09402 1.09538 1.10047 Alpha virt. eigenvalues -- 1.10355 1.10725 1.11288 1.11915 1.12228 Alpha virt. eigenvalues -- 1.12414 1.13069 1.13192 1.13757 1.13934 Alpha virt. eigenvalues -- 1.14809 1.15097 1.16139 1.16473 1.16742 Alpha virt. eigenvalues -- 1.17211 1.18872 1.19666 1.20739 1.21516 Alpha virt. eigenvalues -- 1.23492 1.23927 1.24771 1.25356 1.25505 Alpha virt. eigenvalues -- 1.27269 1.27897 1.28865 1.29308 1.29724 Alpha virt. eigenvalues -- 1.30431 1.30746 1.32302 1.33217 1.35084 Alpha virt. eigenvalues -- 1.35994 1.37267 1.37398 1.38703 1.42422 Alpha virt. eigenvalues -- 1.42734 1.44125 1.45613 1.46826 1.47793 Alpha virt. eigenvalues -- 1.48668 1.49352 1.49795 1.49991 1.50246 Alpha virt. eigenvalues -- 1.50477 1.50781 1.51339 1.51505 1.51674 Alpha virt. eigenvalues -- 1.51949 1.52452 1.53023 1.53673 1.54096 Alpha virt. eigenvalues -- 1.54363 1.55192 1.55652 1.55834 1.56046 Alpha virt. eigenvalues -- 1.56117 1.56597 1.56833 1.57459 1.58352 Alpha virt. eigenvalues -- 1.59379 1.59693 1.60365 1.61060 1.61555 Alpha virt. eigenvalues -- 1.62375 1.62961 1.63547 1.64355 1.64718 Alpha virt. eigenvalues -- 1.65331 1.65869 1.66238 1.66789 1.67132 Alpha virt. eigenvalues -- 1.67561 1.68009 1.68451 1.69104 1.69515 Alpha virt. eigenvalues -- 1.69930 1.70564 1.71085 1.71556 1.72337 Alpha virt. eigenvalues -- 1.73059 1.73435 1.73623 1.73841 1.74002 Alpha virt. eigenvalues -- 1.74943 1.77228 1.77632 1.77647 1.77849 Alpha virt. eigenvalues -- 1.78338 1.79569 1.80872 1.81614 1.81730 Alpha virt. eigenvalues -- 1.81818 1.82265 1.82676 1.83188 1.83808 Alpha virt. eigenvalues -- 1.85070 1.85601 1.85720 1.87064 1.87192 Alpha virt. eigenvalues -- 1.87628 1.88454 1.90442 1.90763 1.91188 Alpha virt. eigenvalues -- 1.91803 1.92064 1.92809 1.93564 1.93935 Alpha virt. eigenvalues -- 1.94065 1.94462 1.94691 1.95092 1.95350 Alpha virt. eigenvalues -- 1.96015 1.96624 1.96726 1.97121 1.97383 Alpha virt. eigenvalues -- 1.97817 1.98496 1.99106 1.99783 2.00366 Alpha virt. eigenvalues -- 2.00495 2.00997 2.01776 2.03337 2.03772 Alpha virt. eigenvalues -- 2.04261 2.04897 2.05715 2.06711 2.06878 Alpha virt. eigenvalues -- 2.07410 2.07696 2.07826 2.08475 2.08619 Alpha virt. eigenvalues -- 2.08663 2.09758 2.10439 2.11277 2.11428 Alpha virt. eigenvalues -- 2.11584 2.11800 2.12284 2.13086 2.13607 Alpha virt. eigenvalues -- 2.13704 2.14615 2.16834 2.17291 2.21699 Alpha virt. eigenvalues -- 2.22129 2.22557 2.24110 2.25399 2.27023 Alpha virt. eigenvalues -- 2.27919 2.28889 2.29454 2.30157 2.30385 Alpha virt. eigenvalues -- 2.31738 2.32536 2.33018 2.33606 2.36300 Alpha virt. eigenvalues -- 2.37299 2.38181 2.38480 2.39423 2.39842 Alpha virt. eigenvalues -- 2.40112 2.41051 2.41362 2.41500 2.41832 Alpha virt. eigenvalues -- 2.42525 2.43039 2.43781 2.47125 2.47449 Alpha virt. eigenvalues -- 2.48762 2.49447 2.49716 2.51296 2.54376 Alpha virt. eigenvalues -- 2.54532 2.55640 2.56099 2.58782 2.58943 Alpha virt. eigenvalues -- 2.60909 2.61168 2.61918 2.62621 2.62914 Alpha virt. eigenvalues -- 2.63708 2.64519 2.64804 2.64962 2.65626 Alpha virt. eigenvalues -- 2.66034 2.68132 2.69333 2.69432 2.69755 Alpha virt. eigenvalues -- 2.70225 2.70545 2.70873 2.71134 2.71262 Alpha virt. eigenvalues -- 2.71647 2.72159 2.72700 2.73142 2.73646 Alpha virt. eigenvalues -- 2.73933 2.74047 2.74795 2.75011 2.75656 Alpha virt. eigenvalues -- 2.75768 2.75929 2.76425 2.77027 2.77571 Alpha virt. eigenvalues -- 2.78268 2.78280 2.79199 2.79489 2.80883 Alpha virt. eigenvalues -- 2.81024 2.81393 2.81771 2.82359 2.82806 Alpha virt. eigenvalues -- 2.83127 2.83604 2.84144 2.85380 2.85856 Alpha virt. eigenvalues -- 2.86081 2.86349 2.86509 2.87084 2.87474 Alpha virt. eigenvalues -- 2.88693 2.89779 2.90080 2.90322 2.91066 Alpha virt. eigenvalues -- 2.92028 2.92755 2.92907 2.94117 2.94318 Alpha virt. eigenvalues -- 2.94716 2.94876 2.95110 2.95183 2.95693 Alpha virt. eigenvalues -- 2.96281 2.97050 2.97828 2.98359 2.99439 Alpha virt. eigenvalues -- 2.99532 3.00181 3.00398 3.00673 3.01143 Alpha virt. eigenvalues -- 3.02800 3.05264 3.06388 3.08312 3.09510 Alpha virt. eigenvalues -- 3.10913 3.11074 3.11434 3.12059 3.13924 Alpha virt. eigenvalues -- 3.15780 3.15911 3.17944 3.18837 3.19893 Alpha virt. eigenvalues -- 3.21674 3.24123 3.24354 3.26546 3.26987 Alpha virt. eigenvalues -- 3.30488 3.31140 3.35054 3.36304 3.37007 Alpha virt. eigenvalues -- 3.37382 3.37920 3.38314 3.39681 3.41632 Alpha virt. eigenvalues -- 3.44982 3.46679 3.47089 3.47466 3.49342 Alpha virt. eigenvalues -- 3.50627 3.51611 3.51913 3.52497 3.52885 Alpha virt. eigenvalues -- 3.54988 3.56362 3.56813 3.59761 3.61494 Alpha virt. eigenvalues -- 3.62801 3.64676 3.65062 3.67484 3.70915 Alpha virt. eigenvalues -- 3.76166 3.81628 3.84433 3.85114 3.85800 Alpha virt. eigenvalues -- 3.86726 3.87212 3.88966 3.90097 3.94647 Alpha virt. eigenvalues -- 3.95126 3.96298 3.97928 3.98377 3.98708 Alpha virt. eigenvalues -- 3.98805 4.00709 4.02421 4.02783 4.03525 Alpha virt. eigenvalues -- 4.04557 4.06591 4.08590 4.10712 4.12676 Alpha virt. eigenvalues -- 4.13899 4.15384 4.15482 4.16962 4.17430 Alpha virt. eigenvalues -- 4.18003 4.22540 4.28672 4.50173 4.56733 Alpha virt. eigenvalues -- 4.58620 4.60110 4.61687 4.80042 4.84172 Alpha virt. eigenvalues -- 4.84287 4.85097 4.89660 4.94176 4.96363 Alpha virt. eigenvalues -- 5.02135 5.06042 5.14149 5.19646 5.28477 Alpha virt. eigenvalues -- 5.31347 23.57369 23.60486 23.66918 23.68946 Alpha virt. eigenvalues -- 23.77117 23.83744 23.88071 23.89844 23.94029 Alpha virt. eigenvalues -- 23.94420 23.94830 23.95378 23.95856 23.97824 Alpha virt. eigenvalues -- 23.98351 24.01189 24.01927 24.05695 24.05823 Alpha virt. eigenvalues -- 24.06798 24.08433 24.08638 24.09616 24.11179 Alpha virt. eigenvalues -- 24.15156 24.17407 24.18289 24.18643 24.40005 Alpha virt. eigenvalues -- 24.51006 35.56567 35.63311 35.64410 35.65521 Alpha virt. eigenvalues -- 35.74527 35.76705 35.86914 35.89783 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.760914 2 C -0.535999 3 C -0.576975 4 C -0.092968 5 H 0.092126 6 C -0.148482 7 H 0.145017 8 C -0.521063 9 H 0.142639 10 H 0.145428 11 N 0.828283 12 C -0.774910 13 C 0.469769 14 C 0.187509 15 C -0.380018 16 H 0.135037 17 C -0.401116 18 H 0.136385 19 C -0.008394 20 H 0.130085 21 H 0.129183 22 H 0.127774 23 C -0.762862 24 C 0.452996 25 C 0.210841 26 C -0.389494 27 H 0.134507 28 C -0.395566 29 H 0.137033 30 C -0.009240 31 H 0.129685 32 H 0.129391 33 H 0.127503 34 C -0.225922 35 C 0.607970 36 C 0.454141 37 C -0.143109 38 C -0.082052 39 C 0.477515 40 H 0.167689 41 C -0.325462 42 C -0.049619 43 H 0.134965 44 C 1.972943 45 C -0.811841 46 C -1.410862 47 N -0.202481 48 N -0.185744 49 N -0.089223 50 N -0.149031 51 C -0.310877 52 H 0.115959 53 N -0.228108 54 H 0.277604 55 N -0.287279 56 H 0.293208 57 N -0.061969 58 H 0.306567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.760914 2 C -0.443873 3 C -0.431958 4 C 0.049671 6 C -0.003054 8 C -0.521063 11 N 0.828283 12 C -0.774910 13 C 0.604806 14 C 0.323894 15 C -0.249933 17 C -0.271933 19 C 0.119380 23 C -0.762862 24 C 0.587503 25 C 0.347875 26 C -0.259809 28 C -0.266175 30 C 0.118263 34 C -0.225922 35 C 0.607970 36 C 0.454141 37 C -0.143109 38 C 0.085637 39 C 0.477515 41 C -0.325462 42 C 0.085347 44 C 1.972943 45 C -0.811841 46 C -1.410862 47 N -0.202481 48 N -0.185744 49 N -0.089223 50 N -0.149031 51 C -0.194917 53 N 0.049496 55 N 0.005928 57 N 0.244598 Electronic spatial extent (au): = 43314.7913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9733 Y= -0.2888 Z= -0.1543 Tot= 12.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -356.2259 YY= -211.8591 ZZ= -220.6584 XY= 19.0681 XZ= 6.1080 YZ= -1.6041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.3114 YY= 51.0554 ZZ= 42.2561 XY= 19.0681 XZ= 6.1080 YZ= -1.6041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2386.5421 YYY= -36.8328 ZZZ= 0.0074 XYY= 186.7572 XXY= -199.9482 XXZ= -56.6935 XZZ= 36.1785 YZZ= -2.4260 YYZ= -14.8606 XYZ= 18.7284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82988.3476 YYYY= -4296.4723 ZZZZ= -752.9535 XXXY= 2291.5825 XXXZ= 728.3315 YYYX= 554.7724 YYYZ= -100.0585 ZZZX= 7.9608 ZZZY= -21.4903 XXYY= -11305.8583 XXZZ= -9878.9304 YYZZ= -838.9007 XXYZ= -478.5672 YYXZ= 178.9011 ZZXY= 43.1247 N-N= 3.336961874635D+03 E-N=-1.037586367254D+04 KE= 1.586867138258D+03 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(d,p)\C30H20N8\KHALID\24-Apr-2 018\0\\# opt b3lyp/6-311+g(d,p)\\opt d15\\0,1\C,1.4686503154,-0.201957 9344,-0.031633345\C,2.1039388889,0.9142148278,0.5356635004\C,2.2821362 511,-1.215724535,-0.566610372\C,3.4863243706,1.0191087533,0.5663489165 \H,1.5251555915,1.708372209,0.9956791553\C,3.6623621128,-1.1127153203, -0.5465470455\H,1.8088069189,-2.0803515982,-1.0142778306\C,4.294789301 1,0.0083606509,0.0206358386\H,3.9476495172,1.8848675676,1.0239770899\H ,4.2637942678,-1.9023791261,-0.9790291852\N,5.7004619242,0.1157902282, 0.0435749584\C,6.3274279703,1.3885390142,-0.094648983\C,7.3710825774,1 .7596795006,0.7622986202\C,5.9159762296,2.2792897802,-1.0946322053\C,7 .9911071695,2.9975794766,0.6169826902\H,7.693797869,1.0745088357,1.536 9326312\C,6.5306379754,3.5213558439,-1.2235392479\H,5.1166602982,1.993 6733003,-1.7680603586\C,7.5727505063,3.8870458859,-0.3719546383\H,8.79 75726831,3.2711458766,1.2881339911\H,6.2030400776,4.1994097447,-2.0037 49531\H,8.0542691726,4.8519154678,-0.4794326364\C,6.5137779864,-1.0425 880705,0.2113671274\C,7.6513381588,-1.2271827113,-0.5846761613\C,6.195 5579333,-2.0035455616,1.179908361\C,8.4548436141,-2.3502483914,-0.4099 885414\H,7.902759541,-0.4877338351,-1.3354105604\C,6.9955556713,-3.131 5225766,1.337389364\H,5.3218678976,-1.8629441125,1.8048119794\C,8.1305 004767,-3.31086057,0.5471797961\H,9.3318375738,-2.4795305792,-1.034353 1703\H,6.7366609126,-3.8663803537,2.091501244\H,8.7545222159,-4.187285 9228,0.6767440304\C,0.0206657557,-0.3418811132,-0.0794140225\C,-1.9256 185001,-1.1179675695,-0.3333832916\C,-2.1225488987,0.1880146943,0.0726 452231\C,-5.4899592316,-0.7153495556,-0.2283506981\C,-7.6563193977,-1. 3308670727,-0.4312492337\C,-7.6186472234,0.0152208798,-0.0237862311\H, -8.5505619961,-1.9039212085,-0.6114263245\C,-4.0614116931,-0.598205250 9,-0.1822687518\C,-8.616323333,0.9787537616,0.2592753696\H,-8.25311001 29,1.9581179399,0.5578643142\C,-9.9850210072,0.8553895544,0.2107639947 \C,-10.8079157928,1.9714405355,0.5405658198\C,-10.6471734102,-0.348492 6714,-0.1578809001\N,-11.4670203829,2.8834478626,0.8100829871\N,-11.16 79343472,-1.3364794001,-0.4602848122\N,-0.6227491398,-1.461016261,-0.4 329484576\N,-3.4254455763,0.5280125191,0.1712300681\C,-6.3413445427,-1 .7822238441,-0.5575008391\H,-6.0349280703,-2.773313003,-0.854235704\N, -0.8550908172,0.6943103348,0.2428190547\H,-0.5990665781,1.6375156077,0 .4833852461\N,-3.1884199957,-1.6323945505,-0.4985567758\H,-3.442735857 3,-2.5635765768,-0.7872454592\N,-6.2743383076,0.3488386367,0.087689955 2\H,-5.8932806133,1.2429869864,0.3627119866\\Version=ES64L-G09RevD.01\ State=1-A\HF=-1593.6112662\RMSD=6.984e-09\RMSF=1.299e-06\Dipole=5.1038 027,-0.1330446,-0.0421545\Quadrupole=-69.2972342,37.8301428,31.4670915 ,14.61725,4.0647122,-1.2164222\PG=C01 [X(C30H20N8)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 14 days 11 hours 3 minutes 5.8 seconds. File lengths (MBytes): RWF= 553 Int= 0 D2E= 0 Chk= 63 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 24 19:52:45 2018.