Entering Gaussian System, Link 0=g09 Initial command: /opt/versatushpc/softwares/gaussian/09d01-pgi-14.3/g09/l1.exe "/scratch/local/khalid/Gau-11103.inp" -scrdir="/scratch/local/khalid/" Entering Link 1 = /opt/versatushpc/softwares/gaussian/09d01-pgi-14.3/g09/l1.exe PID= 11104. 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 d13 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.56035 -0.24856 -0.08625 C 2.18322 0.83022 0.56492 C 2.39481 -1.20431 -0.69173 C 3.56432 0.9507 0.61036 H 1.5823 1.56514 1.08989 C 3.77458 -1.08876 -0.65248 H 1.95126 -2.03209 -1.2328 C 4.38775 -0.00674 0.00006 H 4.0145 1.78426 1.13498 H 4.39038 -1.83279 -1.14235 N 5.79638 0.1147 0.04006 C 6.40642 1.39391 -0.09167 C 7.45916 1.76926 0.75319 C 5.96674 2.29432 -1.0713 C 8.06039 3.01603 0.61348 H 7.80246 1.07933 1.51438 C 6.56261 3.54545 -1.19268 H 5.15986 2.00741 -1.73482 C 7.61443 3.9133 -0.35534 H 8.87427 3.29101 1.2751 H 6.21189 4.22986 -1.95722 H 8.08155 4.88575 -0.45767 C 6.61106 -1.03841 0.21762 C 7.77879 -1.20533 -0.53871 C 6.2616 -2.02069 1.15413 C 8.5801 -2.3273 -0.35384 H 8.05343 -0.45206 -1.26696 C 7.05997 -3.14773 1.31963 H 5.36495 -1.89495 1.74866 C 8.22501 -3.30736 0.57136 H 9.48056 -2.44091 -0.94717 H 6.77583 -3.89786 2.04931 H 8.84823 -4.1832 0.70833 C 0.10962 -0.38205 -0.13382 C -0.67231 -1.52627 -0.28252 C -2.01406 -1.08342 -0.25401 H -0.29623 -2.53396 -0.34775 C -2.0342 0.30789 -0.08682 C -5.58023 -0.53865 -0.26234 C -7.71255 -1.24559 -0.58116 C -7.76274 0.03199 0.00329 H -8.5696 -1.83204 -0.86778 C -4.15484 -0.39881 -0.20766 C -3.37064 0.75051 -0.05802 H -3.74222 1.76151 0.00133 C -8.81641 0.88624 0.395 H -8.51721 1.84843 0.80158 C -10.17735 0.68029 0.33961 C -11.06446 1.69636 0.79651 C -10.76045 -0.51601 -0.16038 N -11.77449 2.52962 1.17106 N -11.21128 -1.49872 -0.57257 N -0.72574 0.72489 0.00714 H -0.40473 1.67546 -0.06389 N -3.31696 -1.50488 -0.34106 H -3.63494 -2.45882 -0.31453 N -6.43619 0.4283 0.17471 H -6.1482 1.26163 0.66189 C -6.37358 -1.59572 -0.74517 H -6.00291 -2.4973 -1.20728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 estimate D2E/DX2 ! ! R2 R(1,3) 1.4058 estimate D2E/DX2 ! ! R3 R(1,34) 1.4576 estimate D2E/DX2 ! ! R4 R(2,4) 1.3871 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(3,6) 1.3852 estimate D2E/DX2 ! ! R7 R(3,7) 1.0838 estimate D2E/DX2 ! ! R8 R(4,8) 1.4026 estimate D2E/DX2 ! ! R9 R(4,9) 1.0829 estimate D2E/DX2 ! ! R10 R(6,8) 1.4045 estimate D2E/DX2 ! ! R11 R(6,10) 1.0829 estimate D2E/DX2 ! ! R12 R(8,11) 1.4144 estimate D2E/DX2 ! ! R13 R(11,12) 1.4233 estimate D2E/DX2 ! ! R14 R(11,23) 1.423 estimate D2E/DX2 ! ! R15 R(12,13) 1.401 estimate D2E/DX2 ! ! R16 R(12,14) 1.4013 estimate D2E/DX2 ! ! R17 R(13,15) 1.3912 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) 1.0833 estimate D2E/DX2 ! ! R21 R(15,19) 1.3938 estimate D2E/DX2 ! ! R22 R(15,20) 1.0843 estimate D2E/DX2 ! ! R23 R(17,19) 1.3938 estimate D2E/DX2 ! ! R24 R(17,21) 1.0844 estimate D2E/DX2 ! ! R25 R(19,22) 1.0837 estimate D2E/DX2 ! ! R26 R(23,24) 1.4012 estimate D2E/DX2 ! ! R27 R(23,25) 1.4014 estimate D2E/DX2 ! ! R28 R(24,26) 1.3911 estimate D2E/DX2 ! ! R29 R(24,27) 1.0831 estimate D2E/DX2 ! ! R30 R(25,28) 1.391 estimate D2E/DX2 ! ! R31 R(25,29) 1.0832 estimate D2E/DX2 ! ! R32 R(26,30) 1.3938 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) 1.0844 estimate D2E/DX2 ! ! R36 R(30,33) 1.0836 estimate D2E/DX2 ! ! R37 R(34,35) 1.3938 estimate D2E/DX2 ! ! R38 R(34,53) 1.3939 estimate D2E/DX2 ! ! R39 R(35,36) 1.4132 estimate D2E/DX2 ! ! R40 R(35,37) 1.0776 estimate D2E/DX2 ! ! R41 R(36,38) 1.4015 estimate D2E/DX2 ! ! R42 R(36,55) 1.3721 estimate D2E/DX2 ! ! R43 R(38,44) 1.4081 estimate D2E/DX2 ! ! R44 R(38,53) 1.3765 estimate D2E/DX2 ! ! R45 R(39,43) 1.4333 estimate D2E/DX2 ! ! R46 R(39,57) 1.3633 estimate D2E/DX2 ! ! R47 R(39,59) 1.4071 estimate D2E/DX2 ! ! R48 R(40,41) 1.4058 estimate D2E/DX2 ! ! R49 R(40,42) 1.0773 estimate D2E/DX2 ! ! R50 R(40,59) 1.3937 estimate D2E/DX2 ! ! R51 R(41,46) 1.4119 estimate D2E/DX2 ! ! R52 R(41,57) 1.3951 estimate D2E/DX2 ! ! R53 R(43,44) 1.3994 estimate D2E/DX2 ! ! R54 R(43,55) 1.394 estimate D2E/DX2 ! ! R55 R(44,45) 1.0788 estimate D2E/DX2 ! ! R56 R(46,47) 1.0866 estimate D2E/DX2 ! ! R57 R(46,48) 1.3776 estimate D2E/DX2 ! ! R58 R(48,49) 1.4241 estimate D2E/DX2 ! ! R59 R(48,50) 1.4217 estimate D2E/DX2 ! ! R60 R(49,51) 1.157 estimate D2E/DX2 ! ! R61 R(50,52) 1.1571 estimate D2E/DX2 ! ! R62 R(53,54) 1.0058 estimate D2E/DX2 ! ! R63 R(55,56) 1.0059 estimate D2E/DX2 ! ! R64 R(57,58) 1.0073 estimate D2E/DX2 ! ! R65 R(59,60) 1.0788 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.2753 estimate D2E/DX2 ! ! A2 A(2,1,34) 121.7653 estimate D2E/DX2 ! ! A3 A(3,1,34) 120.9592 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.5376 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.9111 estimate D2E/DX2 ! ! A6 A(4,2,5) 118.48 estimate D2E/DX2 ! ! A7 A(1,3,6) 121.4888 estimate D2E/DX2 ! ! A8 A(1,3,7) 119.428 estimate D2E/DX2 ! ! A9 A(6,3,7) 119.0458 estimate D2E/DX2 ! ! A10 A(2,4,8) 120.7303 estimate D2E/DX2 ! ! A11 A(2,4,9) 119.7781 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.4851 estimate D2E/DX2 ! ! A13 A(3,6,8) 120.8188 estimate D2E/DX2 ! ! A14 A(3,6,10) 119.7552 estimate D2E/DX2 ! ! A15 A(8,6,10) 119.4201 estimate D2E/DX2 ! ! A16 A(4,8,6) 118.1487 estimate D2E/DX2 ! ! A17 A(4,8,11) 120.9145 estimate D2E/DX2 ! ! A18 A(6,8,11) 120.9367 estimate D2E/DX2 ! ! A19 A(8,11,12) 120.0926 estimate D2E/DX2 ! ! A20 A(8,11,23) 120.2729 estimate D2E/DX2 ! ! A21 A(12,11,23) 119.634 estimate D2E/DX2 ! ! A22 A(11,12,13) 120.4651 estimate D2E/DX2 ! ! A23 A(11,12,14) 120.5105 estimate D2E/DX2 ! ! A24 A(13,12,14) 119.0239 estimate D2E/DX2 ! ! A25 A(12,13,15) 120.2819 estimate D2E/DX2 ! ! A26 A(12,13,16) 119.4241 estimate D2E/DX2 ! ! A27 A(15,13,16) 120.2938 estimate D2E/DX2 ! ! A28 A(12,14,17) 120.2977 estimate D2E/DX2 ! ! A29 A(12,14,18) 119.4511 estimate D2E/DX2 ! ! A30 A(17,14,18) 120.2511 estimate D2E/DX2 ! ! A31 A(13,15,19) 120.5624 estimate D2E/DX2 ! ! A32 A(13,15,20) 119.3648 estimate D2E/DX2 ! ! A33 A(19,15,20) 120.0684 estimate D2E/DX2 ! ! A34 A(14,17,19) 120.5428 estimate D2E/DX2 ! ! A35 A(14,17,21) 119.3814 estimate D2E/DX2 ! ! A36 A(19,17,21) 120.0687 estimate D2E/DX2 ! ! A37 A(15,19,17) 119.2837 estimate D2E/DX2 ! ! A38 A(15,19,22) 120.3597 estimate D2E/DX2 ! ! A39 A(17,19,22) 120.3565 estimate D2E/DX2 ! ! A40 A(11,23,24) 120.4164 estimate D2E/DX2 ! ! A41 A(11,23,25) 120.5705 estimate D2E/DX2 ! ! A42 A(24,23,25) 119.0125 estimate D2E/DX2 ! ! A43 A(23,24,26) 120.2903 estimate D2E/DX2 ! ! A44 A(23,24,27) 119.4307 estimate D2E/DX2 ! ! A45 A(26,24,27) 120.2788 estimate D2E/DX2 ! ! A46 A(23,25,28) 120.2833 estimate D2E/DX2 ! ! A47 A(23,25,29) 119.462 estimate D2E/DX2 ! ! A48 A(28,25,29) 120.2547 estimate D2E/DX2 ! ! A49 A(24,26,30) 120.5708 estimate D2E/DX2 ! ! A50 A(24,26,31) 119.3501 estimate D2E/DX2 ! ! A51 A(30,26,31) 120.074 estimate D2E/DX2 ! ! A52 A(25,28,30) 120.5741 estimate D2E/DX2 ! ! A53 A(25,28,32) 119.3506 estimate D2E/DX2 ! ! A54 A(30,28,32) 120.069 estimate D2E/DX2 ! ! A55 A(26,30,28) 119.2608 estimate D2E/DX2 ! ! A56 A(26,30,33) 120.3784 estimate D2E/DX2 ! ! A57 A(28,30,33) 120.3608 estimate D2E/DX2 ! ! A58 A(1,34,35) 129.5687 estimate D2E/DX2 ! ! A59 A(1,34,53) 121.3603 estimate D2E/DX2 ! ! A60 A(35,34,53) 109.0563 estimate D2E/DX2 ! ! A61 A(34,35,36) 105.8564 estimate D2E/DX2 ! ! A62 A(34,35,37) 125.3348 estimate D2E/DX2 ! ! A63 A(36,35,37) 128.7277 estimate D2E/DX2 ! ! A64 A(35,36,38) 109.0952 estimate D2E/DX2 ! ! A65 A(35,36,55) 143.5122 estimate D2E/DX2 ! ! A66 A(38,36,55) 107.3889 estimate D2E/DX2 ! ! A67 A(36,38,44) 109.1556 estimate D2E/DX2 ! ! A68 A(36,38,53) 107.1714 estimate D2E/DX2 ! ! A69 A(44,38,53) 143.6633 estimate D2E/DX2 ! ! A70 A(43,39,57) 122.885 estimate D2E/DX2 ! ! A71 A(43,39,59) 130.3239 estimate D2E/DX2 ! ! A72 A(57,39,59) 106.7882 estimate D2E/DX2 ! ! A73 A(41,40,42) 125.2334 estimate D2E/DX2 ! ! A74 A(41,40,59) 108.1518 estimate D2E/DX2 ! ! A75 A(42,40,59) 126.6019 estimate D2E/DX2 ! ! A76 A(40,41,46) 133.776 estimate D2E/DX2 ! ! A77 A(40,41,57) 105.9802 estimate D2E/DX2 ! ! A78 A(46,41,57) 120.243 estimate D2E/DX2 ! ! A79 A(39,43,44) 129.9049 estimate D2E/DX2 ! ! A80 A(39,43,55) 121.1105 estimate D2E/DX2 ! ! A81 A(44,43,55) 108.9695 estimate D2E/DX2 ! ! A82 A(38,44,43) 105.754 estimate D2E/DX2 ! ! A83 A(38,44,45) 128.5085 estimate D2E/DX2 ! ! A84 A(43,44,45) 125.6317 estimate D2E/DX2 ! ! A85 A(41,46,47) 115.7277 estimate D2E/DX2 ! ! A86 A(41,46,48) 129.4705 estimate D2E/DX2 ! ! A87 A(47,46,48) 114.8018 estimate D2E/DX2 ! ! A88 A(46,48,49) 119.7252 estimate D2E/DX2 ! ! A89 A(46,48,50) 123.0349 estimate D2E/DX2 ! ! A90 A(49,48,50) 117.2399 estimate D2E/DX2 ! ! A91 A(34,53,38) 108.7951 estimate D2E/DX2 ! ! A92 A(34,53,54) 123.5106 estimate D2E/DX2 ! ! A93 A(38,53,54) 125.7926 estimate D2E/DX2 ! ! A94 A(36,55,43) 108.7205 estimate D2E/DX2 ! ! A95 A(36,55,56) 126.1418 estimate D2E/DX2 ! ! A96 A(43,55,56) 124.0516 estimate D2E/DX2 ! ! A97 A(39,57,41) 110.8628 estimate D2E/DX2 ! ! A98 A(39,57,58) 124.2142 estimate D2E/DX2 ! ! A99 A(41,57,58) 124.492 estimate D2E/DX2 ! ! A100 A(39,59,40) 108.2146 estimate D2E/DX2 ! ! A101 A(39,59,60) 125.5275 estimate D2E/DX2 ! ! A102 A(40,59,60) 126.1911 estimate D2E/DX2 ! ! A103 L(48,49,51,22,-1) 179.3316 estimate D2E/DX2 ! ! A104 L(48,50,52,3,-1) 178.7158 estimate D2E/DX2 ! ! A105 L(48,49,51,22,-2) 180.1076 estimate D2E/DX2 ! ! A106 L(48,50,52,3,-2) 180.0464 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0094 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -176.8735 estimate D2E/DX2 ! ! D3 D(34,1,2,4) 179.8253 estimate D2E/DX2 ! ! D4 D(34,1,2,5) 2.9424 estimate D2E/DX2 ! ! D5 D(2,1,3,6) -0.1413 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -177.8957 estimate D2E/DX2 ! ! D7 D(34,1,3,6) -179.9587 estimate D2E/DX2 ! ! D8 D(34,1,3,7) 2.2868 estimate D2E/DX2 ! ! D9 D(2,1,34,35) -154.7365 estimate D2E/DX2 ! ! D10 D(2,1,34,53) 23.7095 estimate D2E/DX2 ! ! D11 D(3,1,34,35) 25.0727 estimate D2E/DX2 ! ! D12 D(3,1,34,53) -156.4813 estimate D2E/DX2 ! ! D13 D(1,2,4,8) 0.1524 estimate D2E/DX2 ! ! D14 D(1,2,4,9) -178.9189 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 177.0785 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -1.9928 estimate D2E/DX2 ! ! D17 D(1,3,6,8) 0.1128 estimate D2E/DX2 ! ! D18 D(1,3,6,10) -178.9984 estimate D2E/DX2 ! ! D19 D(7,3,6,8) 177.8757 estimate D2E/DX2 ! ! D20 D(7,3,6,10) -1.2355 estimate D2E/DX2 ! ! D21 D(2,4,8,6) -0.1801 estimate D2E/DX2 ! ! D22 D(2,4,8,11) 179.7808 estimate D2E/DX2 ! ! D23 D(9,4,8,6) 178.8939 estimate D2E/DX2 ! ! D24 D(9,4,8,11) -1.1452 estimate D2E/DX2 ! ! D25 D(3,6,8,4) 0.0496 estimate D2E/DX2 ! ! D26 D(3,6,8,11) -179.9112 estimate D2E/DX2 ! ! D27 D(10,6,8,4) 179.1638 estimate D2E/DX2 ! ! D28 D(10,6,8,11) -0.7971 estimate D2E/DX2 ! ! D29 D(4,8,11,12) -38.7124 estimate D2E/DX2 ! ! D30 D(4,8,11,23) 141.0212 estimate D2E/DX2 ! ! D31 D(6,8,11,12) 141.2474 estimate D2E/DX2 ! ! D32 D(6,8,11,23) -39.019 estimate D2E/DX2 ! ! D33 D(8,11,12,13) 135.7466 estimate D2E/DX2 ! ! D34 D(8,11,12,14) -44.5038 estimate D2E/DX2 ! ! D35 D(23,11,12,13) -43.9887 estimate D2E/DX2 ! ! D36 D(23,11,12,14) 135.7609 estimate D2E/DX2 ! ! D37 D(8,11,23,24) 137.5133 estimate D2E/DX2 ! ! D38 D(8,11,23,25) -42.7532 estimate D2E/DX2 ! ! D39 D(12,11,23,24) -42.7519 estimate D2E/DX2 ! ! D40 D(12,11,23,25) 136.9816 estimate D2E/DX2 ! ! D41 D(11,12,13,15) 179.4402 estimate D2E/DX2 ! ! D42 D(11,12,13,16) -0.4068 estimate D2E/DX2 ! ! D43 D(14,12,13,15) -0.3131 estimate D2E/DX2 ! ! D44 D(14,12,13,16) 179.84 estimate D2E/DX2 ! ! D45 D(11,12,14,17) 179.7447 estimate D2E/DX2 ! ! D46 D(11,12,14,18) -0.3634 estimate D2E/DX2 ! ! D47 D(13,12,14,17) -0.5021 estimate D2E/DX2 ! ! D48 D(13,12,14,18) 179.3897 estimate D2E/DX2 ! ! D49 D(12,13,15,19) 0.792 estimate D2E/DX2 ! ! D50 D(12,13,15,20) -179.9721 estimate D2E/DX2 ! ! D51 D(16,13,15,19) -179.3624 estimate D2E/DX2 ! ! D52 D(16,13,15,20) -0.1265 estimate D2E/DX2 ! ! D53 D(12,14,17,19) 0.8505 estimate D2E/DX2 ! ! D54 D(12,14,17,21) 179.8847 estimate D2E/DX2 ! ! D55 D(18,14,17,19) -179.0404 estimate D2E/DX2 ! ! D56 D(18,14,17,21) -0.0063 estimate D2E/DX2 ! ! D57 D(13,15,19,17) -0.4472 estimate D2E/DX2 ! ! D58 D(13,15,19,22) 179.6604 estimate D2E/DX2 ! ! D59 D(20,15,19,17) -179.6778 estimate D2E/DX2 ! ! D60 D(20,15,19,22) 0.4298 estimate D2E/DX2 ! ! D61 D(14,17,19,15) -0.3734 estimate D2E/DX2 ! ! D62 D(14,17,19,22) 179.519 estimate D2E/DX2 ! ! D63 D(21,17,19,15) -179.4009 estimate D2E/DX2 ! ! D64 D(21,17,19,22) 0.4915 estimate D2E/DX2 ! ! D65 D(11,23,24,26) 179.3774 estimate D2E/DX2 ! ! D66 D(11,23,24,27) -0.4802 estimate D2E/DX2 ! ! D67 D(25,23,24,26) -0.3602 estimate D2E/DX2 ! ! D68 D(25,23,24,27) 179.7822 estimate D2E/DX2 ! ! D69 D(11,23,25,28) 179.7842 estimate D2E/DX2 ! ! D70 D(11,23,25,29) -0.2535 estimate D2E/DX2 ! ! D71 D(24,23,25,28) -0.4786 estimate D2E/DX2 ! ! D72 D(24,23,25,29) 179.4838 estimate D2E/DX2 ! ! D73 D(23,24,26,30) 0.8344 estimate D2E/DX2 ! ! D74 D(23,24,26,31) -179.9816 estimate D2E/DX2 ! ! D75 D(27,24,26,30) -179.3092 estimate D2E/DX2 ! ! D76 D(27,24,26,31) -0.1253 estimate D2E/DX2 ! ! D77 D(23,25,28,30) 0.8562 estimate D2E/DX2 ! ! D78 D(23,25,28,32) 179.9403 estimate D2E/DX2 ! ! D79 D(29,25,28,30) -179.1058 estimate D2E/DX2 ! ! D80 D(29,25,28,32) -0.0217 estimate D2E/DX2 ! ! D81 D(24,26,30,28) -0.4602 estimate D2E/DX2 ! ! D82 D(24,26,30,33) 179.6085 estimate D2E/DX2 ! ! D83 D(31,26,30,28) -179.6383 estimate D2E/DX2 ! ! D84 D(31,26,30,33) 0.4304 estimate D2E/DX2 ! ! D85 D(25,28,30,26) -0.3846 estimate D2E/DX2 ! ! D86 D(25,28,30,33) 179.5468 estimate D2E/DX2 ! ! D87 D(32,28,30,26) -179.4621 estimate D2E/DX2 ! ! D88 D(32,28,30,33) 0.4693 estimate D2E/DX2 ! ! D89 D(1,34,35,36) 179.6855 estimate D2E/DX2 ! ! D90 D(1,34,35,37) 2.724 estimate D2E/DX2 ! ! D91 D(53,34,35,36) 1.0893 estimate D2E/DX2 ! ! D92 D(53,34,35,37) -175.8722 estimate D2E/DX2 ! ! D93 D(1,34,53,38) 179.6137 estimate D2E/DX2 ! ! D94 D(1,34,53,54) 14.5292 estimate D2E/DX2 ! ! D95 D(35,34,53,38) -1.6535 estimate D2E/DX2 ! ! D96 D(35,34,53,54) -166.7381 estimate D2E/DX2 ! ! D97 D(34,35,36,38) -0.1517 estimate D2E/DX2 ! ! D98 D(34,35,36,55) 178.9993 estimate D2E/DX2 ! ! D99 D(37,35,36,38) 176.6708 estimate D2E/DX2 ! ! D100 D(37,35,36,55) -4.1782 estimate D2E/DX2 ! ! D101 D(35,36,38,44) -179.9902 estimate D2E/DX2 ! ! D102 D(35,36,38,53) -0.8446 estimate D2E/DX2 ! ! D103 D(55,36,38,44) 0.5389 estimate D2E/DX2 ! ! D104 D(55,36,38,53) 179.6844 estimate D2E/DX2 ! ! D105 D(35,36,55,43) 179.8352 estimate D2E/DX2 ! ! D106 D(35,36,55,56) 11.4289 estimate D2E/DX2 ! ! D107 D(38,36,55,43) -1.0055 estimate D2E/DX2 ! ! D108 D(38,36,55,56) -169.4118 estimate D2E/DX2 ! ! D109 D(36,38,44,43) 0.133 estimate D2E/DX2 ! ! D110 D(36,38,44,45) -176.2509 estimate D2E/DX2 ! ! D111 D(53,38,44,43) -178.4892 estimate D2E/DX2 ! ! D112 D(53,38,44,45) 5.1269 estimate D2E/DX2 ! ! D113 D(36,38,53,34) 1.52 estimate D2E/DX2 ! ! D114 D(36,38,53,54) 166.1781 estimate D2E/DX2 ! ! D115 D(44,38,53,34) -179.8422 estimate D2E/DX2 ! ! D116 D(44,38,53,54) -15.1841 estimate D2E/DX2 ! ! D117 D(57,39,43,44) -17.8227 estimate D2E/DX2 ! ! D118 D(57,39,43,55) 163.7545 estimate D2E/DX2 ! ! D119 D(59,39,43,44) 161.4669 estimate D2E/DX2 ! ! D120 D(59,39,43,55) -16.9559 estimate D2E/DX2 ! ! D121 D(43,39,57,41) 179.9389 estimate D2E/DX2 ! ! D122 D(43,39,57,58) -7.3146 estimate D2E/DX2 ! ! D123 D(59,39,57,41) 0.5047 estimate D2E/DX2 ! ! D124 D(59,39,57,58) 173.2511 estimate D2E/DX2 ! ! D125 D(43,39,59,40) -179.7225 estimate D2E/DX2 ! ! D126 D(43,39,59,60) -2.5484 estimate D2E/DX2 ! ! D127 D(57,39,59,40) -0.3456 estimate D2E/DX2 ! ! D128 D(57,39,59,60) 176.8284 estimate D2E/DX2 ! ! D129 D(42,40,41,46) 1.1333 estimate D2E/DX2 ! ! D130 D(42,40,41,57) -178.5298 estimate D2E/DX2 ! ! D131 D(59,40,41,46) 179.8956 estimate D2E/DX2 ! ! D132 D(59,40,41,57) 0.2326 estimate D2E/DX2 ! ! D133 D(41,40,59,39) 0.0657 estimate D2E/DX2 ! ! D134 D(41,40,59,60) -177.0846 estimate D2E/DX2 ! ! D135 D(42,40,59,39) 178.8064 estimate D2E/DX2 ! ! D136 D(42,40,59,60) 1.6562 estimate D2E/DX2 ! ! D137 D(40,41,46,47) -178.2279 estimate D2E/DX2 ! ! D138 D(40,41,46,48) 1.8422 estimate D2E/DX2 ! ! D139 D(57,41,46,47) 1.3971 estimate D2E/DX2 ! ! D140 D(57,41,46,48) -178.5328 estimate D2E/DX2 ! ! D141 D(40,41,57,39) -0.463 estimate D2E/DX2 ! ! D142 D(40,41,57,58) -173.1853 estimate D2E/DX2 ! ! D143 D(46,41,57,39) 179.8186 estimate D2E/DX2 ! ! D144 D(46,41,57,58) 7.0964 estimate D2E/DX2 ! ! D145 D(39,43,44,38) -179.3234 estimate D2E/DX2 ! ! D146 D(39,43,44,45) -2.8047 estimate D2E/DX2 ! ! D147 D(55,43,44,38) -0.7512 estimate D2E/DX2 ! ! D148 D(55,43,44,45) 175.7675 estimate D2E/DX2 ! ! D149 D(39,43,55,36) 179.8323 estimate D2E/DX2 ! ! D150 D(39,43,55,56) -11.4639 estimate D2E/DX2 ! ! D151 D(44,43,55,36) 1.1116 estimate D2E/DX2 ! ! D152 D(44,43,55,56) 169.8154 estimate D2E/DX2 ! ! D153 D(41,46,48,49) -179.9934 estimate D2E/DX2 ! ! D154 D(41,46,48,50) -0.0535 estimate D2E/DX2 ! ! D155 D(47,46,48,49) 0.0761 estimate D2E/DX2 ! ! D156 D(47,46,48,50) -179.9839 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 337 maximum allowed number of steps= 360. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.560354 -0.248557 -0.086245 2 6 0 2.183224 0.830224 0.564915 3 6 0 2.394805 -1.204312 -0.691734 4 6 0 3.564323 0.950704 0.610364 5 1 0 1.582303 1.565137 1.089888 6 6 0 3.774576 -1.088758 -0.652483 7 1 0 1.951255 -2.032089 -1.232803 8 6 0 4.387752 -0.006744 0.000055 9 1 0 4.014497 1.784264 1.134983 10 1 0 4.390381 -1.832789 -1.142351 11 7 0 5.796375 0.114703 0.040060 12 6 0 6.406421 1.393913 -0.091671 13 6 0 7.459162 1.769257 0.753192 14 6 0 5.966744 2.294321 -1.071305 15 6 0 8.060388 3.016027 0.613475 16 1 0 7.802459 1.079328 1.514380 17 6 0 6.562608 3.545452 -1.192681 18 1 0 5.159862 2.007410 -1.734816 19 6 0 7.614432 3.913302 -0.355338 20 1 0 8.874272 3.291008 1.275095 21 1 0 6.211894 4.229856 -1.957216 22 1 0 8.081548 4.885754 -0.457671 23 6 0 6.611057 -1.038413 0.217618 24 6 0 7.778788 -1.205325 -0.538712 25 6 0 6.261603 -2.020686 1.154126 26 6 0 8.580100 -2.327297 -0.353840 27 1 0 8.053429 -0.452058 -1.266960 28 6 0 7.059968 -3.147728 1.319629 29 1 0 5.364952 -1.894954 1.748660 30 6 0 8.225006 -3.307362 0.571362 31 1 0 9.480556 -2.440912 -0.947170 32 1 0 6.775830 -3.897864 2.049312 33 1 0 8.848234 -4.183199 0.708329 34 6 0 0.109622 -0.382053 -0.133820 35 6 0 -0.672310 -1.526265 -0.282520 36 6 0 -2.014058 -1.083415 -0.254014 37 1 0 -0.296230 -2.533964 -0.347745 38 6 0 -2.034196 0.307890 -0.086822 39 6 0 -5.580232 -0.538653 -0.262341 40 6 0 -7.712550 -1.245590 -0.581156 41 6 0 -7.762741 0.031992 0.003293 42 1 0 -8.569603 -1.832035 -0.867780 43 6 0 -4.154845 -0.398809 -0.207660 44 6 0 -3.370643 0.750514 -0.058015 45 1 0 -3.742219 1.761511 0.001328 46 6 0 -8.816409 0.886240 0.395000 47 1 0 -8.517205 1.848426 0.801577 48 6 0 -10.177354 0.680293 0.339610 49 6 0 -11.064463 1.696363 0.796512 50 6 0 -10.760450 -0.516010 -0.160381 51 7 0 -11.774493 2.529616 1.171057 52 7 0 -11.211283 -1.498723 -0.572573 53 7 0 -0.725738 0.724891 0.007143 54 1 0 -0.404727 1.675459 -0.063893 55 7 0 -3.316961 -1.504877 -0.341064 56 1 0 -3.634941 -2.458820 -0.314525 57 7 0 -6.436192 0.428304 0.174710 58 1 0 -6.148203 1.261633 0.661894 59 6 0 -6.373579 -1.595715 -0.745172 60 1 0 -6.002905 -2.497300 -1.207283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019034 0.0229130 0.0216448 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3311.4016941972 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.04D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.41D-07 NBFU= 958 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= 2001 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. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1561.50190161 A.U. after 33 cycles NFock= 33 Conv=0.40D-08 -V/T= 2.0043 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39262 -14.38219 -14.37630 -14.35965 -14.31972 Alpha occ. eigenvalues -- -14.31377 -10.25090 -10.24556 -10.23897 -10.23824 Alpha occ. eigenvalues -- -10.23711 -10.23351 -10.23091 -10.23063 -10.23024 Alpha occ. eigenvalues -- -10.21942 -10.21912 -10.21771 -10.21474 -10.20440 Alpha occ. eigenvalues -- -10.19863 -10.19769 -10.19580 -10.19550 -10.19351 Alpha occ. eigenvalues -- -10.19074 -10.18995 -10.18927 -10.18895 -10.18835 Alpha occ. eigenvalues -- -10.18815 -10.18717 -10.18666 -10.18620 -10.18585 Alpha occ. eigenvalues -- -10.18569 -10.18464 -10.18361 -1.02538 -1.01593 Alpha occ. eigenvalues -- -0.98436 -0.98321 -0.92499 -0.91068 -0.87992 Alpha occ. eigenvalues -- -0.87374 -0.85686 -0.85384 -0.81880 -0.81550 Alpha occ. eigenvalues -- -0.80216 -0.79424 -0.77791 -0.77604 -0.76513 Alpha occ. eigenvalues -- -0.76309 -0.76130 -0.74058 -0.72171 -0.68635 Alpha occ. eigenvalues -- -0.65417 -0.64705 -0.63523 -0.63130 -0.62679 Alpha occ. eigenvalues -- -0.62566 -0.62093 -0.61665 -0.61409 -0.60383 Alpha occ. eigenvalues -- -0.59871 -0.58685 -0.56604 -0.55409 -0.55137 Alpha occ. eigenvalues -- -0.53734 -0.51150 -0.50440 -0.49720 -0.49432 Alpha occ. eigenvalues -- -0.49046 -0.48591 -0.47474 -0.47358 -0.47003 Alpha occ. eigenvalues -- -0.46879 -0.46259 -0.45833 -0.45703 -0.45296 Alpha occ. eigenvalues -- -0.45165 -0.44607 -0.44171 -0.43964 -0.43839 Alpha occ. eigenvalues -- -0.43716 -0.41928 -0.41516 -0.41363 -0.40366 Alpha occ. eigenvalues -- -0.39571 -0.39358 -0.39199 -0.38632 -0.38392 Alpha occ. eigenvalues -- -0.37942 -0.37596 -0.37496 -0.36874 -0.36834 Alpha occ. eigenvalues -- -0.36037 -0.35946 -0.35093 -0.34936 -0.33899 Alpha occ. eigenvalues -- -0.32915 -0.32315 -0.30250 -0.29075 -0.28340 Alpha occ. eigenvalues -- -0.28059 -0.27821 -0.26893 -0.26721 -0.24986 Alpha occ. eigenvalues -- -0.24305 -0.21366 -0.18930 Alpha virt. eigenvalues -- -0.10068 -0.05692 -0.04460 -0.03718 -0.02772 Alpha virt. eigenvalues -- -0.02458 -0.02262 -0.01906 -0.01571 -0.01269 Alpha virt. eigenvalues -- -0.00609 -0.00473 -0.00268 0.00162 0.00913 Alpha virt. eigenvalues -- 0.01430 0.01509 0.01884 0.01944 0.02292 Alpha virt. eigenvalues -- 0.02398 0.02545 0.02763 0.03169 0.03227 Alpha virt. eigenvalues -- 0.03629 0.03702 0.03787 0.04186 0.04229 Alpha virt. eigenvalues -- 0.04351 0.04686 0.05052 0.05198 0.05334 Alpha virt. eigenvalues -- 0.05502 0.05844 0.06007 0.06239 0.06488 Alpha virt. eigenvalues -- 0.06647 0.07004 0.07418 0.07573 0.07778 Alpha virt. eigenvalues -- 0.08363 0.08421 0.08497 0.08791 0.08976 Alpha virt. eigenvalues -- 0.09166 0.09447 0.09554 0.09815 0.09930 Alpha virt. eigenvalues -- 0.10563 0.10789 0.10881 0.10998 0.11061 Alpha virt. eigenvalues -- 0.11438 0.11650 0.11751 0.12028 0.12180 Alpha virt. eigenvalues -- 0.12402 0.12534 0.12707 0.12874 0.13104 Alpha virt. eigenvalues -- 0.13163 0.13290 0.13424 0.13617 0.13728 Alpha virt. eigenvalues -- 0.14035 0.14159 0.14331 0.14396 0.14664 Alpha virt. eigenvalues -- 0.14788 0.14954 0.15284 0.15560 0.15586 Alpha virt. eigenvalues -- 0.15677 0.16131 0.16175 0.16228 0.16629 Alpha virt. eigenvalues -- 0.16709 0.16971 0.17097 0.17272 0.17363 Alpha virt. eigenvalues -- 0.17779 0.17884 0.17970 0.18238 0.18395 Alpha virt. eigenvalues -- 0.18540 0.18797 0.18902 0.19098 0.19149 Alpha virt. eigenvalues -- 0.19271 0.19450 0.19566 0.19748 0.19922 Alpha virt. eigenvalues -- 0.20101 0.20420 0.20483 0.20563 0.20769 Alpha virt. eigenvalues -- 0.20836 0.20923 0.21011 0.21202 0.21324 Alpha virt. eigenvalues -- 0.21594 0.21715 0.22020 0.22082 0.22226 Alpha virt. eigenvalues -- 0.22473 0.22610 0.22715 0.22980 0.23223 Alpha virt. eigenvalues -- 0.23355 0.23563 0.23774 0.23862 0.24169 Alpha virt. eigenvalues -- 0.24329 0.24489 0.24650 0.24681 0.25167 Alpha virt. eigenvalues -- 0.25202 0.25311 0.25409 0.25590 0.25694 Alpha virt. eigenvalues -- 0.25978 0.26025 0.26252 0.26391 0.26633 Alpha virt. eigenvalues -- 0.26754 0.26885 0.27021 0.27051 0.27349 Alpha virt. eigenvalues -- 0.27502 0.27680 0.27762 0.28083 0.28224 Alpha virt. eigenvalues -- 0.28395 0.28706 0.28838 0.29138 0.29171 Alpha virt. eigenvalues -- 0.29284 0.29552 0.29739 0.29863 0.30036 Alpha virt. eigenvalues -- 0.30485 0.30806 0.31123 0.31308 0.31520 Alpha virt. eigenvalues -- 0.31825 0.31892 0.32233 0.32496 0.32708 Alpha virt. eigenvalues -- 0.32844 0.33085 0.33235 0.33459 0.33779 Alpha virt. eigenvalues -- 0.33946 0.34453 0.34649 0.34936 0.35158 Alpha virt. eigenvalues -- 0.35268 0.35374 0.36039 0.36548 0.36644 Alpha virt. eigenvalues -- 0.37294 0.37690 0.37912 0.38302 0.38481 Alpha virt. eigenvalues -- 0.38917 0.39577 0.39768 0.40390 0.40746 Alpha virt. eigenvalues -- 0.41627 0.42023 0.42383 0.42637 0.43538 Alpha virt. eigenvalues -- 0.44747 0.45071 0.45203 0.46255 0.47586 Alpha virt. eigenvalues -- 0.48051 0.48734 0.49110 0.49958 0.50767 Alpha virt. eigenvalues -- 0.51385 0.51670 0.52275 0.52316 0.52543 Alpha virt. eigenvalues -- 0.52657 0.53067 0.53743 0.53896 0.54341 Alpha virt. eigenvalues -- 0.54559 0.55102 0.55394 0.55511 0.55761 Alpha virt. eigenvalues -- 0.55983 0.56472 0.57171 0.57598 0.57878 Alpha virt. eigenvalues -- 0.58172 0.58434 0.58488 0.58634 0.59202 Alpha virt. eigenvalues -- 0.59466 0.60092 0.60612 0.60802 0.60987 Alpha virt. eigenvalues -- 0.61176 0.61438 0.61743 0.62076 0.62330 Alpha virt. eigenvalues -- 0.62402 0.62682 0.63207 0.63460 0.63644 Alpha virt. eigenvalues -- 0.64151 0.64391 0.64674 0.64951 0.65129 Alpha virt. eigenvalues -- 0.65435 0.65735 0.66384 0.66707 0.66794 Alpha virt. eigenvalues -- 0.67157 0.67254 0.67568 0.67876 0.68421 Alpha virt. eigenvalues -- 0.68696 0.68773 0.68876 0.69297 0.69599 Alpha virt. eigenvalues -- 0.70022 0.70130 0.70321 0.70785 0.71108 Alpha virt. eigenvalues -- 0.71376 0.71559 0.71881 0.71985 0.72358 Alpha virt. eigenvalues -- 0.72982 0.73106 0.73511 0.73725 0.74027 Alpha virt. eigenvalues -- 0.74151 0.74317 0.74433 0.75327 0.75531 Alpha virt. eigenvalues -- 0.75970 0.76277 0.76618 0.77005 0.77245 Alpha virt. eigenvalues -- 0.77635 0.77940 0.78329 0.79021 0.79439 Alpha virt. eigenvalues -- 0.80034 0.80116 0.80545 0.80689 0.81246 Alpha virt. eigenvalues -- 0.81464 0.81947 0.82138 0.82435 0.82642 Alpha virt. eigenvalues -- 0.83283 0.83321 0.83797 0.84048 0.84220 Alpha virt. eigenvalues -- 0.84773 0.85496 0.85656 0.85729 0.85857 Alpha virt. eigenvalues -- 0.86310 0.86903 0.87425 0.87813 0.88086 Alpha virt. eigenvalues -- 0.88188 0.88445 0.88899 0.89093 0.89438 Alpha virt. eigenvalues -- 0.89669 0.89764 0.90228 0.90460 0.91109 Alpha virt. eigenvalues -- 0.91274 0.91447 0.91834 0.92087 0.92442 Alpha virt. eigenvalues -- 0.92880 0.93392 0.93658 0.94029 0.94611 Alpha virt. eigenvalues -- 0.94773 0.95390 0.95670 0.95739 0.96226 Alpha virt. eigenvalues -- 0.96425 0.96868 0.97962 0.98585 0.98949 Alpha virt. eigenvalues -- 0.99434 0.99731 1.00015 1.00412 1.01136 Alpha virt. eigenvalues -- 1.01478 1.01999 1.02229 1.02510 1.02854 Alpha virt. eigenvalues -- 1.03118 1.03693 1.04324 1.04681 1.04897 Alpha virt. eigenvalues -- 1.05534 1.06477 1.06671 1.06937 1.07084 Alpha virt. eigenvalues -- 1.07608 1.08077 1.08293 1.08442 1.08902 Alpha virt. eigenvalues -- 1.09526 1.09910 1.10689 1.10949 1.11086 Alpha virt. eigenvalues -- 1.11900 1.12542 1.12782 1.13098 1.13789 Alpha virt. eigenvalues -- 1.14855 1.15199 1.15693 1.15861 1.16418 Alpha virt. eigenvalues -- 1.16644 1.17639 1.19698 1.20607 1.21244 Alpha virt. eigenvalues -- 1.23046 1.23601 1.24778 1.25362 1.26067 Alpha virt. eigenvalues -- 1.27804 1.29361 1.29505 1.30274 1.30563 Alpha virt. eigenvalues -- 1.30933 1.31280 1.32166 1.33887 1.34992 Alpha virt. eigenvalues -- 1.35698 1.37260 1.37714 1.38321 1.41128 Alpha virt. eigenvalues -- 1.42612 1.44572 1.45519 1.46630 1.47592 Alpha virt. eigenvalues -- 1.49292 1.49514 1.50128 1.50287 1.50367 Alpha virt. eigenvalues -- 1.50983 1.51160 1.51498 1.51996 1.52101 Alpha virt. eigenvalues -- 1.52701 1.53154 1.53294 1.53941 1.54291 Alpha virt. eigenvalues -- 1.54532 1.54965 1.55158 1.55821 1.56114 Alpha virt. eigenvalues -- 1.56203 1.56601 1.57049 1.57138 1.57914 Alpha virt. eigenvalues -- 1.58184 1.58758 1.59271 1.59798 1.60819 Alpha virt. eigenvalues -- 1.61028 1.61999 1.62296 1.62980 1.63596 Alpha virt. eigenvalues -- 1.64616 1.65102 1.65440 1.66038 1.66590 Alpha virt. eigenvalues -- 1.67382 1.67485 1.67742 1.67944 1.69170 Alpha virt. eigenvalues -- 1.69332 1.69771 1.70004 1.70700 1.71269 Alpha virt. eigenvalues -- 1.72139 1.72569 1.73566 1.73921 1.74142 Alpha virt. eigenvalues -- 1.74299 1.74496 1.75577 1.76699 1.77537 Alpha virt. eigenvalues -- 1.77748 1.77853 1.78139 1.78667 1.80288 Alpha virt. eigenvalues -- 1.81264 1.81565 1.81822 1.82015 1.82705 Alpha virt. eigenvalues -- 1.82795 1.83202 1.83684 1.84272 1.84694 Alpha virt. eigenvalues -- 1.85975 1.86492 1.86680 1.87232 1.87857 Alpha virt. eigenvalues -- 1.88996 1.90593 1.90844 1.91259 1.91497 Alpha virt. eigenvalues -- 1.91876 1.92093 1.92648 1.93444 1.93936 Alpha virt. eigenvalues -- 1.94275 1.94399 1.94508 1.94844 1.95289 Alpha virt. eigenvalues -- 1.95812 1.96205 1.96824 1.97240 1.97347 Alpha virt. eigenvalues -- 1.97670 1.98437 1.99256 1.99970 2.00120 Alpha virt. eigenvalues -- 2.00322 2.00744 2.01172 2.01829 2.02625 Alpha virt. eigenvalues -- 2.03217 2.04100 2.04476 2.05020 2.05987 Alpha virt. eigenvalues -- 2.06708 2.06789 2.07254 2.07725 2.07898 Alpha virt. eigenvalues -- 2.08370 2.08588 2.08875 2.09007 2.09204 Alpha virt. eigenvalues -- 2.10111 2.10503 2.11919 2.12068 2.12377 Alpha virt. eigenvalues -- 2.12845 2.13488 2.14641 2.17716 2.18065 Alpha virt. eigenvalues -- 2.22214 2.22650 2.22734 2.24248 2.26024 Alpha virt. eigenvalues -- 2.26905 2.28042 2.28789 2.29146 2.31238 Alpha virt. eigenvalues -- 2.31832 2.33270 2.33453 2.33823 2.34947 Alpha virt. eigenvalues -- 2.36190 2.37858 2.38618 2.39452 2.39630 Alpha virt. eigenvalues -- 2.40164 2.40612 2.41169 2.41624 2.41873 Alpha virt. eigenvalues -- 2.42574 2.42682 2.43078 2.43952 2.44971 Alpha virt. eigenvalues -- 2.46092 2.47123 2.48672 2.48979 2.50127 Alpha virt. eigenvalues -- 2.51985 2.52760 2.55030 2.55095 2.55666 Alpha virt. eigenvalues -- 2.55839 2.57170 2.58095 2.59755 2.61479 Alpha virt. eigenvalues -- 2.62302 2.62864 2.63097 2.63290 2.64891 Alpha virt. eigenvalues -- 2.65211 2.65303 2.66119 2.66288 2.68879 Alpha virt. eigenvalues -- 2.69465 2.70291 2.70493 2.70649 2.70670 Alpha virt. eigenvalues -- 2.70998 2.71194 2.71576 2.72114 2.72671 Alpha virt. eigenvalues -- 2.73193 2.74081 2.74108 2.74821 2.74948 Alpha virt. eigenvalues -- 2.75664 2.75928 2.76120 2.76235 2.76448 Alpha virt. eigenvalues -- 2.76629 2.77034 2.78296 2.78632 2.80121 Alpha virt. eigenvalues -- 2.80430 2.80668 2.81149 2.81725 2.82348 Alpha virt. eigenvalues -- 2.82709 2.83214 2.83958 2.84421 2.84838 Alpha virt. eigenvalues -- 2.85332 2.86060 2.86136 2.86718 2.87051 Alpha virt. eigenvalues -- 2.87953 2.88279 2.89202 2.90185 2.91021 Alpha virt. eigenvalues -- 2.91291 2.91594 2.92315 2.92737 2.93123 Alpha virt. eigenvalues -- 2.93313 2.93807 2.94330 2.94758 2.95207 Alpha virt. eigenvalues -- 2.95553 2.96010 2.96907 2.97639 2.97897 Alpha virt. eigenvalues -- 2.98752 2.99882 3.00397 3.00438 3.00943 Alpha virt. eigenvalues -- 3.02201 3.02621 3.04409 3.05921 3.06140 Alpha virt. eigenvalues -- 3.07620 3.08986 3.10293 3.11186 3.11813 Alpha virt. eigenvalues -- 3.12180 3.12483 3.13226 3.15353 3.16339 Alpha virt. eigenvalues -- 3.18196 3.18382 3.19159 3.20403 3.22248 Alpha virt. eigenvalues -- 3.23692 3.25247 3.26118 3.26550 3.29921 Alpha virt. eigenvalues -- 3.32670 3.35491 3.36241 3.37101 3.37339 Alpha virt. eigenvalues -- 3.38033 3.38707 3.38853 3.41084 3.43386 Alpha virt. eigenvalues -- 3.45429 3.46253 3.47512 3.48216 3.48537 Alpha virt. eigenvalues -- 3.49867 3.51140 3.51499 3.52235 3.52993 Alpha virt. eigenvalues -- 3.53308 3.55202 3.56002 3.57007 3.61172 Alpha virt. eigenvalues -- 3.63244 3.63689 3.65129 3.67856 3.80075 Alpha virt. eigenvalues -- 3.81185 3.84104 3.85561 3.87323 3.87857 Alpha virt. eigenvalues -- 3.90183 3.90538 3.90969 3.93387 3.95542 Alpha virt. eigenvalues -- 3.98422 3.98683 3.98976 3.99321 4.01069 Alpha virt. eigenvalues -- 4.01222 4.02562 4.03807 4.04985 4.05592 Alpha virt. eigenvalues -- 4.07112 4.09195 4.14063 4.14436 4.15136 Alpha virt. eigenvalues -- 4.15725 4.17065 4.17884 4.18182 4.19730 Alpha virt. eigenvalues -- 4.30631 4.44799 4.56097 4.61002 4.61389 Alpha virt. eigenvalues -- 4.64795 4.84315 4.84629 4.84812 4.89286 Alpha virt. eigenvalues -- 4.91756 4.94635 5.07019 5.09115 5.11647 Alpha virt. eigenvalues -- 5.14919 5.21680 23.57066 23.59820 23.66358 Alpha virt. eigenvalues -- 23.67272 23.73977 23.81241 23.85140 23.92090 Alpha virt. eigenvalues -- 23.93564 23.94056 23.94930 23.95576 23.95911 Alpha virt. eigenvalues -- 23.98381 23.98552 24.00277 24.02202 24.03639 Alpha virt. eigenvalues -- 24.05983 24.06063 24.08740 24.09067 24.10109 Alpha virt. eigenvalues -- 24.11000 24.13217 24.14470 24.15973 24.17530 Alpha virt. eigenvalues -- 24.18738 24.19111 24.40800 24.51604 35.63428 Alpha virt. eigenvalues -- 35.65538 35.65995 35.69789 35.87339 35.90327 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.781738 2 C -0.490094 3 C -0.559748 4 C -0.180716 5 H 0.113405 6 C -0.086914 7 H 0.121190 8 C -0.227318 9 H 0.140472 10 H 0.141402 11 N 0.793728 12 C -0.565976 13 C 0.408943 14 C 0.217157 15 C -0.447302 16 H 0.135493 17 C -0.455063 18 H 0.135653 19 C 0.020275 20 H 0.128936 21 H 0.127539 22 H 0.126300 23 C -0.583350 24 C 0.438336 25 C 0.186915 26 C -0.440516 27 H 0.134845 28 C -0.426929 29 H 0.137047 30 C 0.000895 31 H 0.128651 32 H 0.127595 33 H 0.126087 34 C -0.154346 35 C -0.575978 36 C 0.238627 37 H 0.115329 38 C 0.202873 39 C -0.119002 40 C -0.062885 41 C 0.435167 42 H 0.167152 43 C -0.104831 44 C -0.344678 45 H 0.106686 46 C -0.322791 47 H 0.127121 48 C 2.540165 49 C -1.156508 50 C -1.326459 51 N -0.196013 52 N -0.183908 53 N -0.061110 54 H 0.263198 55 N -0.111169 56 H 0.269583 57 N 0.004850 58 H 0.262459 59 C -0.341508 60 H 0.119298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.781738 2 C -0.376688 3 C -0.438558 4 C -0.040245 6 C 0.054489 8 C -0.227318 11 N 0.793728 12 C -0.565976 13 C 0.544436 14 C 0.352810 15 C -0.318367 17 C -0.327525 19 C 0.146576 23 C -0.583350 24 C 0.573181 25 C 0.323961 26 C -0.311865 28 C -0.299334 30 C 0.126982 34 C -0.154346 35 C -0.460650 36 C 0.238627 38 C 0.202873 39 C -0.119002 40 C 0.104267 41 C 0.435167 43 C -0.104831 44 C -0.237992 46 C -0.195670 48 C 2.540165 49 C -1.156508 50 C -1.326459 51 N -0.196013 52 N -0.183908 53 N 0.202088 55 N 0.158414 57 N 0.267309 59 C -0.222210 Electronic spatial extent (au): = 44492.5431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.1959 Y= -0.0162 Z= -0.1210 Tot= 13.1965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -383.2886 YY= -207.8457 ZZ= -225.2470 XY= 9.4833 XZ= 4.2922 YZ= -2.6645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.1615 YY= 64.2814 ZZ= 46.8801 XY= 9.4833 XZ= 4.2922 YZ= -2.6645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2627.3366 YYY= -27.5649 ZZZ= 1.0025 XYY= 167.6834 XXY= -143.4715 XXZ= -70.5037 XZZ= 50.6418 YZZ= -3.0418 YYZ= -14.2511 XYZ= 33.5989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88738.2198 YYYY= -4166.7646 ZZZZ= -825.6935 XXXY= 2023.7336 XXXZ= 1164.1894 YYYX= 380.8505 YYYZ= -113.7424 ZZZX= 19.0885 ZZZY= -23.4643 XXYY= -11563.4939 XXZZ= -10387.7146 YYZZ= -845.5498 XXYZ= -646.1540 YYXZ= 169.2731 ZZXY= 65.5057 N-N= 3.311401694197D+03 E-N=-1.024832333634D+04 KE= 1.554800673704D+03 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000081849 0.000044374 -0.000036073 2 6 -0.000727332 0.000019142 0.000083602 3 6 -0.000618583 -0.000124714 -0.000223548 4 6 0.000736328 -0.000009201 0.000011349 5 1 0.000140162 0.000129076 0.000023958 6 6 0.000671362 0.000083426 0.000058334 7 1 0.000064113 -0.000095223 -0.000018825 8 6 -0.000108899 0.000009780 0.000029202 9 1 -0.000036939 0.000137320 0.000035223 10 1 -0.000018002 -0.000134471 -0.000050947 11 7 0.000077231 -0.000004732 -0.000003306 12 6 -0.000012902 -0.000034994 -0.000008311 13 6 -0.000263518 -0.000544723 0.000031456 14 6 -0.000255658 -0.000533525 0.000084776 15 6 0.000469366 0.000150021 0.000452131 16 1 0.000126791 -0.000022467 0.000077638 17 6 -0.000251550 0.000361134 -0.000490447 18 1 -0.000100721 0.000071091 -0.000066487 19 6 0.000281547 0.000578843 -0.000045422 20 1 0.000017179 0.000024067 0.000029481 21 1 0.000015078 0.000026507 -0.000025684 22 1 0.000012495 0.000020336 0.000006365 23 6 -0.000041185 0.000045416 0.000021723 24 6 -0.000346434 0.000485555 -0.000052680 25 6 -0.000349846 0.000474766 -0.000110595 26 6 0.000523041 -0.000050429 -0.000410475 27 1 0.000130025 0.000046750 -0.000060885 28 6 -0.000216140 -0.000402430 0.000471799 29 1 -0.000086305 -0.000086346 0.000061934 30 6 0.000384178 -0.000520052 0.000070366 31 1 0.000021289 -0.000019601 -0.000027562 32 1 0.000017051 -0.000028503 0.000029907 33 1 0.000009828 -0.000020341 -0.000007559 34 6 0.000198335 -0.000259097 0.000253432 35 6 0.000219397 -0.000239067 0.000142135 36 6 0.000203657 0.000974659 0.000129603 37 1 0.000022888 -0.000061449 -0.000156650 38 6 -0.000183920 -0.001000888 -0.000218835 39 6 0.000309996 -0.000396645 -0.000249819 40 6 -0.000777602 0.000303641 0.000173534 41 6 -0.000854798 -0.000124458 -0.000191601 42 1 -0.000028822 -0.000106384 -0.000042096 43 6 -0.000412837 0.000461484 -0.000021221 44 6 -0.000219898 0.000182728 -0.000071086 45 1 -0.000019215 0.000054270 0.000153049 46 6 0.000575207 0.000084142 0.000037670 47 1 0.000086505 0.000068407 0.000055515 48 6 -0.000448162 -0.000401890 -0.000179851 49 6 0.000598875 -0.000791821 -0.000338243 50 6 0.000224550 0.000747976 0.000315946 51 7 -0.000656414 0.000794979 0.000359096 52 7 -0.000403262 -0.000612271 -0.000258763 53 7 0.000358266 0.000342868 -0.000240695 54 1 0.000016871 0.000356725 0.000204589 55 7 -0.000290385 -0.000459891 0.000030214 56 1 -0.000065153 -0.000355614 -0.000129707 57 7 0.000394947 0.000355464 0.000360190 58 1 0.000051979 0.000329955 0.000038665 59 6 0.000768225 -0.000213299 -0.000150554 60 1 -0.000014128 -0.000110375 0.000055048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000888 RMS 0.000311559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092641 RMS 0.000204599 Search for a local minimum. Step number 1 out of a maximum of 337 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 --- 0.01326 0.01383 0.01388 0.01424 0.01501 Eigenvalues --- 0.01649 0.01752 0.01794 0.01847 0.01864 Eigenvalues --- 0.01864 0.01871 0.01885 0.01901 0.01904 Eigenvalues --- 0.01917 0.01932 0.01985 0.01988 0.02008 Eigenvalues --- 0.02010 0.02026 0.02033 0.02044 0.02049 Eigenvalues --- 0.02055 0.02068 0.02086 0.02088 0.02094 Eigenvalues --- 0.02094 0.02097 0.02110 0.02115 0.02132 Eigenvalues --- 0.02132 0.02143 0.02144 0.02150 0.02155 Eigenvalues --- 0.02157 0.02171 0.02171 0.02171 0.02172 Eigenvalues --- 0.02181 0.02181 0.02183 0.02189 0.02190 Eigenvalues --- 0.02192 0.02192 0.02195 0.02386 0.02386 Eigenvalues --- 0.04905 0.04905 0.04906 0.04906 0.15176 Eigenvalues --- 0.15516 0.15813 0.15946 0.15960 0.15969 Eigenvalues --- 0.15978 0.15989 0.15995 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 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22799 0.22951 0.23399 Eigenvalues --- 0.23476 0.23476 0.23551 0.23554 0.23894 Eigenvalues --- 0.24001 0.24501 0.24989 0.24989 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.35212 Eigenvalues --- 0.35420 0.35468 0.35470 0.35476 0.35477 Eigenvalues --- 0.35534 0.35555 0.35559 0.35594 0.35614 Eigenvalues --- 0.35614 0.35618 0.35641 0.35644 0.36140 Eigenvalues --- 0.36146 0.36290 0.36321 0.37262 0.37657 Eigenvalues --- 0.39859 0.40329 0.40522 0.41170 0.41300 Eigenvalues --- 0.41432 0.41846 0.41906 0.41928 0.41940 Eigenvalues --- 0.41962 0.42013 0.42211 0.42219 0.42221 Eigenvalues --- 0.43313 0.43576 0.43708 0.44796 0.44829 Eigenvalues --- 0.44938 0.45511 0.45604 0.45758 0.45772 Eigenvalues --- 0.46111 0.46117 0.46120 0.46406 0.46407 Eigenvalues --- 0.46422 0.46667 0.46680 0.46770 0.46775 Eigenvalues --- 0.47120 0.47134 0.48013 0.48566 0.49156 Eigenvalues --- 0.49552 0.50660 1.29711 1.29752 RFO step: Lambda=-4.35079812D-05 EMin= 1.32631839D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00622372 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65622 0.00029 0.00000 0.00067 0.00067 2.65689 R2 2.65666 0.00027 0.00000 0.00061 0.00061 2.65727 R3 2.75454 0.00035 0.00000 0.00093 0.00093 2.75547 R4 2.62122 0.00075 0.00000 0.00157 0.00157 2.62279 R5 2.04998 0.00002 0.00000 0.00006 0.00006 2.05004 R6 2.61757 0.00066 0.00000 0.00137 0.00137 2.61894 R7 2.04816 0.00006 0.00000 0.00016 0.00016 2.04832 R8 2.65048 0.00008 0.00000 0.00017 0.00017 2.65065 R9 2.04641 0.00011 0.00000 0.00030 0.00030 2.04671 R10 2.65407 0.00009 0.00000 0.00019 0.00019 2.65426 R11 2.04647 0.00011 0.00000 0.00030 0.00030 2.04676 R12 2.67286 0.00016 0.00000 0.00037 0.00037 2.67323 R13 2.68972 0.00010 0.00000 0.00023 0.00023 2.68995 R14 2.68907 0.00009 0.00000 0.00021 0.00021 2.68928 R15 2.64760 0.00022 0.00000 0.00045 0.00045 2.64805 R16 2.64813 0.00021 0.00000 0.00042 0.00042 2.64855 R17 2.62898 0.00065 0.00000 0.00139 0.00139 2.63037 R18 2.04690 0.00011 0.00000 0.00030 0.00030 2.04720 R19 2.62877 0.00063 0.00000 0.00133 0.00133 2.63010 R20 2.04721 0.00010 0.00000 0.00028 0.00028 2.04750 R21 2.63383 0.00062 0.00000 0.00136 0.00136 2.63520 R22 2.04908 0.00003 0.00000 0.00009 0.00009 2.04917 R23 2.63398 0.00063 0.00000 0.00139 0.00139 2.63536 R24 2.04922 0.00003 0.00000 0.00009 0.00009 2.04931 R25 2.04783 0.00002 0.00000 0.00006 0.00006 2.04790 R26 2.64797 0.00023 0.00000 0.00047 0.00047 2.64844 R27 2.64833 0.00021 0.00000 0.00042 0.00042 2.64876 R28 2.62876 0.00065 0.00000 0.00137 0.00137 2.63013 R29 2.04683 0.00010 0.00000 0.00029 0.00029 2.04712 R30 2.62869 0.00064 0.00000 0.00135 0.00135 2.63004 R31 2.04690 0.00010 0.00000 0.00027 0.00027 2.04717 R32 2.63386 0.00061 0.00000 0.00136 0.00136 2.63522 R33 2.04909 0.00003 0.00000 0.00009 0.00009 2.04918 R34 2.63391 0.00063 0.00000 0.00139 0.00139 2.63531 R35 2.04918 0.00004 0.00000 0.00011 0.00011 2.04928 R36 2.04777 0.00002 0.00000 0.00006 0.00006 2.04783 R37 2.63395 0.00024 0.00000 0.00056 0.00056 2.63451 R38 2.63413 0.00046 0.00000 0.00106 0.00106 2.63519 R39 2.67062 0.00048 0.00000 0.00104 0.00104 2.67166 R40 2.03630 0.00008 0.00000 0.00021 0.00021 2.03651 R41 2.64837 -0.00046 0.00000 -0.00118 -0.00118 2.64719 R42 2.59297 0.00077 0.00000 0.00156 0.00156 2.59452 R43 2.66098 0.00052 0.00000 0.00109 0.00109 2.66208 R44 2.60123 0.00078 0.00000 0.00159 0.00159 2.60282 R45 2.70850 0.00018 0.00000 0.00044 0.00044 2.70893 R46 2.57633 0.00062 0.00000 0.00120 0.00120 2.57753 R47 2.65902 0.00013 0.00000 0.00029 0.00029 2.65930 R48 2.65661 0.00002 0.00000 0.00003 0.00003 2.65663 R49 2.03583 0.00009 0.00000 0.00025 0.00025 2.03609 R50 2.63367 0.00090 0.00000 0.00190 0.00190 2.63557 R51 2.66806 -0.00005 0.00000 -0.00011 -0.00011 2.66795 R52 2.63627 0.00087 0.00000 0.00190 0.00190 2.63817 R53 2.64448 0.00018 0.00000 0.00044 0.00044 2.64492 R54 2.63428 0.00056 0.00000 0.00131 0.00131 2.63559 R55 2.03855 0.00007 0.00000 0.00018 0.00018 2.03873 R56 2.05332 0.00011 0.00000 0.00030 0.00030 2.05362 R57 2.60320 0.00072 0.00000 0.00145 0.00145 2.60465 R58 2.69120 0.00005 0.00000 0.00011 0.00011 2.69131 R59 2.68656 -0.00006 0.00000 -0.00015 -0.00015 2.68641 R60 2.18649 0.00109 0.00000 0.00084 0.00084 2.18733 R61 2.18660 0.00077 0.00000 0.00059 0.00059 2.18719 R62 1.90072 0.00033 0.00000 0.00070 0.00070 1.90143 R63 1.90086 0.00035 0.00000 0.00076 0.00076 1.90162 R64 1.90359 0.00031 0.00000 0.00066 0.00066 1.90425 R65 2.03863 0.00006 0.00000 0.00017 0.00017 2.03880 A1 2.04684 -0.00007 0.00000 -0.00023 -0.00023 2.04661 A2 2.12520 0.00026 0.00000 0.00099 0.00099 2.12620 A3 2.11114 -0.00018 0.00000 -0.00076 -0.00076 2.11038 A4 2.12123 -0.00003 0.00000 -0.00009 -0.00009 2.12114 A5 2.09284 0.00021 0.00000 0.00128 0.00128 2.09412 A6 2.06787 -0.00017 0.00000 -0.00111 -0.00111 2.06675 A7 2.12038 0.00002 0.00000 0.00013 0.00013 2.12051 A8 2.08441 0.00009 0.00000 0.00059 0.00059 2.08500 A9 2.07774 -0.00011 0.00000 -0.00063 -0.00063 2.07711 A10 2.10714 0.00004 0.00000 0.00018 0.00018 2.10732 A11 2.09052 -0.00011 0.00000 -0.00065 -0.00065 2.08987 A12 2.08541 0.00007 0.00000 0.00048 0.00048 2.08589 A13 2.10869 0.00003 0.00000 0.00006 0.00006 2.10874 A14 2.09012 -0.00011 0.00000 -0.00064 -0.00064 2.08948 A15 2.08427 0.00008 0.00000 0.00059 0.00059 2.08486 A16 2.06208 0.00001 0.00000 -0.00003 -0.00003 2.06205 A17 2.11036 0.00002 0.00000 0.00012 0.00012 2.11048 A18 2.11074 -0.00003 0.00000 -0.00009 -0.00009 2.11066 A19 2.09601 -0.00002 0.00000 -0.00007 -0.00007 2.09595 A20 2.09916 -0.00003 0.00000 -0.00012 -0.00012 2.09904 A21 2.08801 0.00005 0.00000 0.00019 0.00019 2.08819 A22 2.10251 0.00000 0.00000 0.00010 0.00010 2.10261 A23 2.10331 -0.00008 0.00000 -0.00025 -0.00025 2.10305 A24 2.07736 0.00008 0.00000 0.00016 0.00016 2.07752 A25 2.09932 0.00005 0.00000 0.00013 0.00013 2.09945 A26 2.08434 0.00007 0.00000 0.00055 0.00055 2.08489 A27 2.09952 -0.00012 0.00000 -0.00068 -0.00068 2.09885 A28 2.09959 0.00006 0.00000 0.00017 0.00017 2.09977 A29 2.08481 0.00006 0.00000 0.00046 0.00046 2.08528 A30 2.09878 -0.00012 0.00000 -0.00064 -0.00064 2.09814 A31 2.10421 -0.00005 0.00000 -0.00012 -0.00012 2.10409 A32 2.08331 0.00004 0.00000 0.00015 0.00015 2.08346 A33 2.09559 0.00001 0.00000 -0.00002 -0.00002 2.09557 A34 2.10387 -0.00005 0.00000 -0.00014 -0.00014 2.10373 A35 2.08360 0.00004 0.00000 0.00017 0.00017 2.08377 A36 2.09559 0.00001 0.00000 -0.00003 -0.00003 2.09557 A37 2.08189 -0.00008 0.00000 -0.00018 -0.00018 2.08172 A38 2.10067 0.00004 0.00000 0.00008 0.00008 2.10075 A39 2.10062 0.00004 0.00000 0.00010 0.00010 2.10071 A40 2.10166 -0.00002 0.00000 0.00002 0.00002 2.10168 A41 2.10435 -0.00006 0.00000 -0.00015 -0.00015 2.10420 A42 2.07716 0.00007 0.00000 0.00014 0.00014 2.07730 A43 2.09946 0.00005 0.00000 0.00016 0.00016 2.09962 A44 2.08446 0.00007 0.00000 0.00054 0.00054 2.08500 A45 2.09926 -0.00013 0.00000 -0.00070 -0.00070 2.09856 A46 2.09934 0.00006 0.00000 0.00016 0.00016 2.09950 A47 2.08500 0.00006 0.00000 0.00047 0.00047 2.08548 A48 2.09884 -0.00012 0.00000 -0.00064 -0.00064 2.09820 A49 2.10436 -0.00005 0.00000 -0.00013 -0.00013 2.10423 A50 2.08305 0.00004 0.00000 0.00015 0.00015 2.08320 A51 2.09569 0.00001 0.00000 -0.00001 -0.00001 2.09568 A52 2.10442 -0.00005 0.00000 -0.00012 -0.00012 2.10430 A53 2.08306 0.00004 0.00000 0.00018 0.00018 2.08324 A54 2.09560 0.00001 0.00000 -0.00005 -0.00005 2.09554 A55 2.08149 -0.00008 0.00000 -0.00019 -0.00019 2.08131 A56 2.10100 0.00004 0.00000 0.00009 0.00009 2.10109 A57 2.10069 0.00004 0.00000 0.00009 0.00009 2.10078 A58 2.26140 -0.00010 0.00000 -0.00041 -0.00042 2.26099 A59 2.11814 0.00027 0.00000 0.00104 0.00104 2.11918 A60 1.90339 -0.00017 0.00000 -0.00055 -0.00055 1.90284 A61 1.84754 0.00012 0.00000 0.00044 0.00044 1.84798 A62 2.18751 -0.00005 0.00000 -0.00008 -0.00008 2.18742 A63 2.24672 -0.00007 0.00000 -0.00017 -0.00018 2.24655 A64 1.90407 0.00005 0.00000 -0.00004 -0.00004 1.90403 A65 2.50476 -0.00014 0.00000 -0.00032 -0.00032 2.50444 A66 1.87429 0.00009 0.00000 0.00035 0.00035 1.87464 A67 1.90512 0.00008 0.00000 0.00004 0.00004 1.90517 A68 1.87049 0.00011 0.00000 0.00039 0.00039 1.87088 A69 2.50740 -0.00018 0.00000 -0.00045 -0.00046 2.50694 A70 2.14475 -0.00001 0.00000 -0.00004 -0.00004 2.14470 A71 2.27458 0.00005 0.00000 0.00018 0.00018 2.27476 A72 1.86381 -0.00003 0.00000 -0.00013 -0.00013 1.86367 A73 2.18574 0.00006 0.00000 0.00044 0.00044 2.18617 A74 1.88761 0.00004 0.00000 0.00006 0.00006 1.88767 A75 2.20962 -0.00009 0.00000 -0.00049 -0.00049 2.20913 A76 2.33483 0.00015 0.00000 0.00058 0.00058 2.33541 A77 1.84970 -0.00003 0.00000 -0.00012 -0.00012 1.84958 A78 2.09864 -0.00011 0.00000 -0.00046 -0.00046 2.09818 A79 2.26727 0.00013 0.00000 0.00045 0.00045 2.26772 A80 2.11378 0.00004 0.00000 0.00009 0.00009 2.11386 A81 1.90188 -0.00017 0.00000 -0.00051 -0.00051 1.90137 A82 1.84576 0.00012 0.00000 0.00038 0.00038 1.84614 A83 2.24290 -0.00007 0.00000 -0.00017 -0.00017 2.24273 A84 2.19269 -0.00005 0.00000 -0.00005 -0.00005 2.19263 A85 2.01983 -0.00020 0.00000 -0.00102 -0.00102 2.01880 A86 2.25969 0.00028 0.00000 0.00129 0.00129 2.26097 A87 2.00367 -0.00008 0.00000 -0.00026 -0.00026 2.00341 A88 2.08960 -0.00025 0.00000 -0.00099 -0.00099 2.08861 A89 2.14736 0.00055 0.00000 0.00220 0.00220 2.14956 A90 2.04622 -0.00030 0.00000 -0.00121 -0.00121 2.04501 A91 1.89883 -0.00011 0.00000 -0.00023 -0.00023 1.89860 A92 2.15567 0.00016 0.00000 0.00125 0.00125 2.15692 A93 2.19550 -0.00003 0.00000 -0.00002 -0.00002 2.19547 A94 1.89753 -0.00012 0.00000 -0.00027 -0.00027 1.89726 A95 2.20159 0.00001 0.00000 0.00004 0.00004 2.20163 A96 2.16511 0.00011 0.00000 0.00066 0.00066 2.16577 A97 1.93492 -0.00003 0.00000 0.00003 0.00003 1.93495 A98 2.16795 0.00006 0.00000 0.00047 0.00046 2.16841 A99 2.17279 -0.00002 0.00000 -0.00003 -0.00004 2.17276 A100 1.88870 0.00006 0.00000 0.00018 0.00018 1.88888 A101 2.19087 0.00001 0.00000 0.00022 0.00022 2.19109 A102 2.20245 -0.00007 0.00000 -0.00030 -0.00030 2.20215 A103 3.12993 -0.00004 0.00000 -0.00082 -0.00082 3.12910 A104 3.11918 0.00025 0.00000 0.00504 0.00504 3.12422 A105 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 A106 3.14240 0.00000 0.00000 0.00001 0.00001 3.14241 D1 0.00016 -0.00001 0.00000 -0.00030 -0.00030 -0.00013 D2 -3.08702 -0.00003 0.00000 -0.00190 -0.00190 -3.08892 D3 3.13854 0.00000 0.00000 -0.00009 -0.00009 3.13846 D4 0.05136 -0.00003 0.00000 -0.00169 -0.00169 0.04967 D5 -0.00247 0.00004 0.00000 0.00174 0.00174 -0.00073 D6 -3.10487 -0.00002 0.00000 -0.00087 -0.00087 -3.10574 D7 -3.14087 0.00003 0.00000 0.00153 0.00153 -3.13935 D8 0.03991 -0.00002 0.00000 -0.00108 -0.00108 0.03883 D9 -2.70066 -0.00010 0.00000 -0.00710 -0.00710 -2.70776 D10 0.41381 -0.00003 0.00000 -0.00274 -0.00274 0.41107 D11 0.43760 -0.00010 0.00000 -0.00688 -0.00688 0.43072 D12 -2.73111 -0.00002 0.00000 -0.00252 -0.00252 -2.73363 D13 0.00266 -0.00002 0.00000 -0.00106 -0.00106 0.00160 D14 -3.12272 -0.00004 0.00000 -0.00159 -0.00159 -3.12431 D15 3.09060 0.00002 0.00000 0.00059 0.00059 3.09119 D16 -0.03478 0.00000 0.00000 0.00006 0.00006 -0.03472 D17 0.00197 -0.00004 0.00000 -0.00184 -0.00184 0.00013 D18 -3.12411 -0.00004 0.00000 -0.00191 -0.00191 -3.12602 D19 3.10452 0.00002 0.00000 0.00079 0.00079 3.10530 D20 -0.02156 0.00002 0.00000 0.00072 0.00072 -0.02085 D21 -0.00314 0.00002 0.00000 0.00098 0.00098 -0.00216 D22 3.13777 0.00001 0.00000 0.00051 0.00051 3.13828 D23 3.12229 0.00003 0.00000 0.00150 0.00150 3.12379 D24 -0.01999 0.00002 0.00000 0.00103 0.00103 -0.01896 D25 0.00087 0.00001 0.00000 0.00044 0.00044 0.00131 D26 -3.14004 0.00002 0.00000 0.00091 0.00091 -3.13913 D27 3.12700 0.00001 0.00000 0.00050 0.00050 3.12750 D28 -0.01391 0.00002 0.00000 0.00097 0.00097 -0.01294 D29 -0.67566 0.00000 0.00000 0.00026 0.00026 -0.67540 D30 2.46128 0.00001 0.00000 0.00085 0.00085 2.46214 D31 2.46523 0.00000 0.00000 -0.00023 -0.00023 2.46500 D32 -0.68101 0.00000 0.00000 0.00037 0.00037 -0.68064 D33 2.36923 0.00004 0.00000 0.00279 0.00279 2.37202 D34 -0.77674 0.00004 0.00000 0.00280 0.00280 -0.77393 D35 -0.76775 0.00003 0.00000 0.00220 0.00220 -0.76555 D36 2.36947 0.00003 0.00000 0.00221 0.00221 2.37169 D37 2.40006 0.00002 0.00000 0.00187 0.00187 2.40193 D38 -0.74618 0.00003 0.00000 0.00220 0.00220 -0.74398 D39 -0.74616 0.00003 0.00000 0.00246 0.00246 -0.74370 D40 2.39078 0.00004 0.00000 0.00280 0.00280 2.39358 D41 3.13182 0.00001 0.00000 0.00058 0.00058 3.13240 D42 -0.00710 0.00002 0.00000 0.00073 0.00073 -0.00637 D43 -0.00546 0.00001 0.00000 0.00056 0.00056 -0.00490 D44 3.13880 0.00002 0.00000 0.00072 0.00072 3.13952 D45 3.13714 0.00001 0.00000 0.00069 0.00069 3.13783 D46 -0.00634 0.00002 0.00000 0.00078 0.00078 -0.00556 D47 -0.00876 0.00001 0.00000 0.00070 0.00070 -0.00806 D48 3.13094 0.00002 0.00000 0.00079 0.00079 3.13173 D49 0.01382 -0.00003 0.00000 -0.00128 -0.00128 0.01254 D50 -3.14111 -0.00001 0.00000 -0.00049 -0.00049 3.14159 D51 -3.13046 -0.00003 0.00000 -0.00143 -0.00143 -3.13190 D52 -0.00221 -0.00001 0.00000 -0.00064 -0.00064 -0.00285 D53 0.01484 -0.00003 0.00000 -0.00127 -0.00127 0.01358 D54 3.13958 -0.00002 0.00000 -0.00083 -0.00083 3.13875 D55 -3.12484 -0.00003 0.00000 -0.00136 -0.00136 -3.12621 D56 -0.00011 -0.00002 0.00000 -0.00092 -0.00092 -0.00103 D57 -0.00781 0.00002 0.00000 0.00072 0.00072 -0.00708 D58 3.13566 0.00002 0.00000 0.00080 0.00080 3.13646 D59 -3.13597 0.00000 0.00000 -0.00008 -0.00008 -3.13605 D60 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D61 -0.00652 0.00001 0.00000 0.00056 0.00056 -0.00596 D62 3.13320 0.00001 0.00000 0.00048 0.00048 3.13368 D63 -3.13114 0.00000 0.00000 0.00011 0.00011 -3.13102 D64 0.00858 0.00000 0.00000 0.00004 0.00004 0.00861 D65 3.13073 0.00002 0.00000 0.00103 0.00103 3.13176 D66 -0.00838 0.00002 0.00000 0.00103 0.00103 -0.00735 D67 -0.00629 0.00002 0.00000 0.00070 0.00070 -0.00559 D68 3.13779 0.00002 0.00000 0.00070 0.00070 3.13849 D69 3.13783 0.00001 0.00000 0.00036 0.00036 3.13819 D70 -0.00442 0.00001 0.00000 0.00037 0.00037 -0.00405 D71 -0.00835 0.00001 0.00000 0.00069 0.00069 -0.00766 D72 3.13258 0.00001 0.00000 0.00071 0.00071 3.13329 D73 0.01456 -0.00003 0.00000 -0.00139 -0.00139 0.01317 D74 -3.14127 -0.00002 0.00000 -0.00071 -0.00071 3.14120 D75 -3.12954 -0.00003 0.00000 -0.00139 -0.00139 -3.13092 D76 -0.00219 -0.00002 0.00000 -0.00071 -0.00071 -0.00290 D77 0.01494 -0.00003 0.00000 -0.00142 -0.00142 0.01352 D78 3.14055 -0.00002 0.00000 -0.00078 -0.00078 3.13977 D79 -3.12599 -0.00003 0.00000 -0.00143 -0.00143 -3.12742 D80 -0.00038 -0.00002 0.00000 -0.00079 -0.00079 -0.00117 D81 -0.00803 0.00002 0.00000 0.00067 0.00067 -0.00736 D82 3.13476 0.00001 0.00000 0.00061 0.00061 3.13537 D83 -3.13528 0.00000 0.00000 -0.00001 -0.00001 -3.13529 D84 0.00751 0.00000 0.00000 -0.00007 -0.00007 0.00744 D85 -0.00671 0.00002 0.00000 0.00074 0.00074 -0.00597 D86 3.13368 0.00002 0.00000 0.00080 0.00080 3.13448 D87 -3.13220 0.00000 0.00000 0.00009 0.00009 -3.13212 D88 0.00819 0.00000 0.00000 0.00015 0.00015 0.00834 D89 3.13610 0.00007 0.00000 0.00331 0.00331 3.13941 D90 0.04754 -0.00001 0.00000 -0.00014 -0.00014 0.04740 D91 0.01901 -0.00001 0.00000 -0.00065 -0.00065 0.01837 D92 -3.06955 -0.00008 0.00000 -0.00410 -0.00410 -3.07365 D93 3.13485 -0.00006 0.00000 -0.00325 -0.00325 3.13160 D94 0.25358 -0.00011 0.00000 -0.00708 -0.00708 0.24650 D95 -0.02886 0.00001 0.00000 0.00030 0.00030 -0.02856 D96 -2.91013 -0.00005 0.00000 -0.00353 -0.00353 -2.91366 D97 -0.00265 0.00001 0.00000 0.00077 0.00077 -0.00188 D98 3.12413 -0.00001 0.00000 -0.00034 -0.00034 3.12379 D99 3.08349 0.00009 0.00000 0.00439 0.00439 3.08787 D100 -0.07292 0.00007 0.00000 0.00328 0.00328 -0.06965 D101 -3.14142 0.00001 0.00000 0.00048 0.00048 -3.14094 D102 -0.01474 -0.00001 0.00000 -0.00061 -0.00061 -0.01535 D103 0.00941 0.00003 0.00000 0.00118 0.00118 0.01058 D104 3.13609 0.00000 0.00000 0.00009 0.00009 3.13617 D105 3.13872 0.00000 0.00000 0.00038 0.00038 3.13910 D106 0.19947 -0.00004 0.00000 -0.00192 -0.00192 0.19755 D107 -0.01755 -0.00002 0.00000 -0.00072 -0.00072 -0.01827 D108 -2.95679 -0.00007 0.00000 -0.00302 -0.00302 -2.95982 D109 0.00232 -0.00003 0.00000 -0.00116 -0.00116 0.00116 D110 -3.07616 -0.00008 0.00000 -0.00395 -0.00395 -3.08011 D111 -3.11522 0.00001 0.00000 0.00058 0.00058 -3.11464 D112 0.08948 -0.00005 0.00000 -0.00221 -0.00221 0.08727 D113 0.02653 0.00001 0.00000 0.00020 0.00020 0.02673 D114 2.90036 0.00010 0.00000 0.00438 0.00437 2.90473 D115 -3.13884 -0.00003 0.00000 -0.00152 -0.00152 -3.14036 D116 -0.26501 0.00007 0.00000 0.00265 0.00265 -0.26236 D117 -0.31106 0.00012 0.00000 0.00749 0.00749 -0.30357 D118 2.85806 0.00010 0.00000 0.00614 0.00614 2.86420 D119 2.81813 0.00015 0.00000 0.00863 0.00863 2.82676 D120 -0.29594 0.00012 0.00000 0.00728 0.00728 -0.28865 D121 3.14053 -0.00001 0.00000 -0.00078 -0.00078 3.13975 D122 -0.12766 0.00006 0.00000 0.00310 0.00311 -0.12456 D123 0.00881 -0.00003 0.00000 -0.00169 -0.00169 0.00712 D124 3.02380 0.00004 0.00000 0.00220 0.00220 3.02600 D125 -3.13675 -0.00001 0.00000 -0.00018 -0.00018 -3.13693 D126 -0.04448 0.00004 0.00000 0.00197 0.00197 -0.04251 D127 -0.00603 0.00001 0.00000 0.00082 0.00082 -0.00521 D128 3.08624 0.00006 0.00000 0.00297 0.00297 3.08921 D129 0.01978 -0.00001 0.00000 -0.00030 -0.00030 0.01948 D130 -3.11593 -0.00003 0.00000 -0.00163 -0.00163 -3.11756 D131 3.13977 0.00000 0.00000 0.00001 0.00001 3.13978 D132 0.00406 -0.00003 0.00000 -0.00132 -0.00132 0.00274 D133 0.00115 0.00001 0.00000 0.00033 0.00033 0.00148 D134 -3.09071 -0.00004 0.00000 -0.00186 -0.00186 -3.09257 D135 3.12076 0.00001 0.00000 0.00066 0.00066 3.12142 D136 0.02891 -0.00003 0.00000 -0.00153 -0.00153 0.02738 D137 -3.11066 -0.00003 0.00000 -0.00177 -0.00177 -3.11243 D138 0.03215 -0.00002 0.00000 -0.00129 -0.00129 0.03086 D139 0.02438 -0.00001 0.00000 -0.00029 -0.00029 0.02409 D140 -3.11599 0.00000 0.00000 0.00019 0.00019 -3.11580 D141 -0.00808 0.00004 0.00000 0.00188 0.00188 -0.00620 D142 -3.02265 -0.00004 0.00000 -0.00206 -0.00206 -3.02471 D143 3.13843 0.00002 0.00000 0.00077 0.00077 3.13920 D144 0.12385 -0.00007 0.00000 -0.00317 -0.00317 0.12068 D145 -3.12978 -0.00001 0.00000 -0.00051 -0.00051 -3.13029 D146 -0.04895 0.00004 0.00000 0.00217 0.00217 -0.04678 D147 -0.01311 0.00001 0.00000 0.00072 0.00071 -0.01240 D148 3.06772 0.00007 0.00000 0.00340 0.00340 3.07112 D149 3.13867 0.00002 0.00000 0.00109 0.00109 3.13976 D150 -0.20008 0.00005 0.00000 0.00325 0.00325 -0.19683 D151 0.01940 0.00000 0.00000 -0.00001 -0.00001 0.01939 D152 2.96384 0.00003 0.00000 0.00215 0.00215 2.96598 D153 -3.14148 -0.00001 0.00000 -0.00062 -0.00062 3.14109 D154 -0.00093 -0.00001 0.00000 -0.00025 -0.00025 -0.00118 D155 0.00133 0.00000 0.00000 -0.00014 -0.00014 0.00119 D156 -3.14131 0.00000 0.00000 0.00023 0.00023 -3.14109 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.037002 0.001800 NO RMS Displacement 0.006220 0.001200 NO Predicted change in Energy=-2.177294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561564 -0.245115 -0.080877 2 6 0 2.186351 0.833282 0.569845 3 6 0 2.394854 -1.200963 -0.688569 4 6 0 3.568436 0.952887 0.612937 5 1 0 1.587803 1.569850 1.095275 6 6 0 3.775502 -1.086955 -0.650089 7 1 0 1.950640 -2.029049 -1.228788 8 6 0 4.390421 -0.005459 0.001883 9 1 0 4.019489 1.787086 1.136113 10 1 0 4.389682 -1.832301 -1.140343 11 7 0 5.799397 0.114776 0.040036 12 6 0 6.410356 1.393591 -0.092601 13 6 0 7.466912 1.767038 0.748725 14 6 0 5.967572 2.295485 -1.069780 15 6 0 8.068829 3.014241 0.608523 16 1 0 7.813357 1.075981 1.507684 17 6 0 6.564786 3.546567 -1.193076 18 1 0 5.157255 2.010631 -1.730228 19 6 0 7.620345 3.913138 -0.358655 20 1 0 8.885285 3.287909 1.267595 21 1 0 6.212177 4.231763 -1.956099 22 1 0 8.088132 4.885202 -0.461964 23 6 0 6.613256 -1.039318 0.215893 24 6 0 7.781197 -1.205937 -0.540636 25 6 0 6.262471 -2.023068 1.150686 26 6 0 8.581539 -2.329923 -0.358345 27 1 0 8.057558 -0.451450 -1.267199 28 6 0 7.060335 -3.151488 1.315212 29 1 0 5.365404 -1.898226 1.745044 30 6 0 8.225592 -3.311513 0.565996 31 1 0 9.481706 -2.443586 -0.952194 32 1 0 6.775606 -3.902345 2.044006 33 1 0 8.847890 -4.188285 0.701453 34 6 0 0.110322 -0.379053 -0.126706 35 6 0 -0.670997 -1.523086 -0.282618 36 6 0 -2.013737 -1.081573 -0.252804 37 1 0 -0.293982 -2.529972 -0.356273 38 6 0 -2.035330 0.308245 -0.078814 39 6 0 -5.581811 -0.540530 -0.260819 40 6 0 -7.714547 -1.249616 -0.579759 41 6 0 -7.766345 0.029372 0.001500 42 1 0 -8.570674 -1.838071 -0.865532 43 6 0 -4.156353 -0.399463 -0.205060 44 6 0 -3.372768 0.749582 -0.048045 45 1 0 -3.745211 1.759843 0.019570 46 6 0 -8.820498 0.884151 0.390532 47 1 0 -8.520720 1.846639 0.796398 48 6 0 -10.182394 0.679585 0.334344 49 6 0 -11.067606 1.697939 0.790023 50 6 0 -10.769301 -0.515464 -0.163960 51 7 0 -11.775577 2.533905 1.163797 52 7 0 -11.228777 -1.495462 -0.573944 53 7 0 -0.726734 0.726703 0.018994 54 1 0 -0.407136 1.678746 -0.043412 55 7 0 -3.316775 -1.504462 -0.343816 56 1 0 -3.633556 -2.459409 -0.324884 57 7 0 -6.439271 0.426716 0.174627 58 1 0 -6.152430 1.262469 0.659053 59 6 0 -6.374190 -1.599259 -0.742026 60 1 0 -6.002693 -2.502580 -1.200284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3018824 0.0228912 0.0216233 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.2428579874 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.39D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000011 0.000048 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= 2001 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. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1561.50192606 A.U. after 67 cycles NFock= 67 Conv=0.86D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000057680 0.000094557 -0.000008610 2 6 -0.000167890 -0.000106658 -0.000108750 3 6 -0.000088102 -0.000039315 0.000075083 4 6 0.000132371 -0.000071993 0.000008326 5 1 0.000070448 0.000034960 0.000014760 6 6 0.000064910 0.000058432 -0.000015176 7 1 0.000060650 0.000012290 -0.000010942 8 6 -0.000128517 0.000019185 -0.000003042 9 1 -0.000053272 0.000005904 0.000003443 10 1 -0.000048690 -0.000007498 -0.000011576 11 7 0.000077874 0.000008917 0.000031061 12 6 0.000013261 0.000049963 -0.000021573 13 6 -0.000081228 -0.000023287 -0.000029833 14 6 0.000041843 -0.000052702 0.000041890 15 6 0.000006043 -0.000013278 -0.000022575 16 1 0.000029441 0.000035423 0.000003009 17 6 -0.000020825 0.000001552 0.000027376 18 1 0.000011929 0.000048795 -0.000003243 19 6 -0.000002791 -0.000011195 0.000013286 20 1 -0.000022068 -0.000004618 0.000004734 21 1 0.000011736 -0.000012251 0.000014601 22 1 -0.000006137 -0.000010742 0.000011487 23 6 0.000015633 -0.000049207 0.000012140 24 6 -0.000081201 0.000004191 0.000025107 25 6 0.000029891 0.000066475 -0.000040811 26 6 0.000004918 0.000017577 0.000023500 27 1 0.000035435 -0.000027214 0.000004634 28 6 -0.000019555 -0.000006543 -0.000032271 29 1 0.000018589 -0.000042125 0.000005443 30 6 -0.000005667 0.000010548 -0.000006998 31 1 -0.000021566 0.000001985 -0.000002794 32 1 0.000011074 0.000015466 -0.000010422 33 1 -0.000008738 0.000009737 -0.000008282 34 6 -0.000094844 -0.000072121 0.000059808 35 6 0.000073621 -0.000075450 0.000126615 36 6 0.000102482 0.000335313 -0.000125193 37 1 -0.000027335 0.000008535 -0.000053367 38 6 -0.000085877 -0.000330558 0.000069419 39 6 -0.000035393 -0.000152186 -0.000014297 40 6 -0.000053409 0.000252284 0.000073960 41 6 -0.000204062 -0.000210481 -0.000063912 42 1 -0.000033533 -0.000035540 -0.000027013 43 6 -0.000012921 0.000204205 0.000016558 44 6 -0.000071171 0.000010024 -0.000085546 45 1 0.000028990 0.000001458 0.000073725 46 6 0.000036794 0.000052894 0.000088483 47 1 -0.000021718 -0.000005593 0.000013010 48 6 0.000226367 -0.000231702 -0.000113446 49 6 0.000057711 -0.000020148 -0.000022030 50 6 -0.000077569 0.000185588 0.000068822 51 7 -0.000062961 0.000048368 0.000032014 52 7 0.000055217 -0.000105109 -0.000046509 53 7 0.000125483 0.000144552 -0.000250741 54 1 -0.000073038 -0.000020633 0.000186334 55 7 -0.000067190 -0.000231663 0.000128404 56 1 0.000065884 0.000029791 -0.000113737 57 7 0.000165845 0.000142977 0.000097449 58 1 -0.000047163 0.000047908 -0.000133463 59 6 0.000145820 0.000036467 -0.000000584 60 1 -0.000053510 -0.000026512 0.000032255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335313 RMS 0.000085057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330539 RMS 0.000049397 Search for a local minimum. Step number 2 out of a maximum of 337 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= -2.45D-05 DEPred=-2.18D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7193D-02 Trust test= 1.12D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01137 0.01385 0.01389 0.01423 0.01448 Eigenvalues --- 0.01511 0.01751 0.01794 0.01823 0.01860 Eigenvalues --- 0.01864 0.01865 0.01883 0.01887 0.01904 Eigenvalues --- 0.01918 0.01931 0.01974 0.01986 0.01998 Eigenvalues --- 0.02016 0.02026 0.02031 0.02039 0.02047 Eigenvalues --- 0.02058 0.02067 0.02082 0.02086 0.02088 Eigenvalues --- 0.02094 0.02096 0.02111 0.02117 0.02132 Eigenvalues --- 0.02133 0.02143 0.02144 0.02150 0.02156 Eigenvalues --- 0.02159 0.02171 0.02171 0.02172 0.02180 Eigenvalues --- 0.02181 0.02181 0.02188 0.02190 0.02191 Eigenvalues --- 0.02192 0.02192 0.02206 0.02386 0.02387 Eigenvalues --- 0.04905 0.04906 0.04906 0.05188 0.15073 Eigenvalues --- 0.15474 0.15634 0.15835 0.15954 0.15965 Eigenvalues --- 0.15977 0.15986 0.15991 0.15995 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 --- 0.16019 0.21997 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22391 0.22801 0.22951 0.23398 Eigenvalues --- 0.23442 0.23477 0.23511 0.23553 0.23947 Eigenvalues --- 0.24006 0.24500 0.24848 0.24990 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25810 0.35215 Eigenvalues --- 0.35420 0.35468 0.35472 0.35476 0.35479 Eigenvalues --- 0.35536 0.35555 0.35559 0.35597 0.35614 Eigenvalues --- 0.35616 0.35628 0.35643 0.35681 0.36142 Eigenvalues --- 0.36149 0.36285 0.36296 0.37209 0.37364 Eigenvalues --- 0.39845 0.40337 0.40552 0.41177 0.41245 Eigenvalues --- 0.41352 0.41837 0.41893 0.41935 0.41953 Eigenvalues --- 0.41976 0.42024 0.42191 0.42222 0.42223 Eigenvalues --- 0.43258 0.43500 0.43582 0.44638 0.44811 Eigenvalues --- 0.44935 0.45308 0.45593 0.45758 0.45772 Eigenvalues --- 0.46115 0.46118 0.46200 0.46384 0.46414 Eigenvalues --- 0.46574 0.46673 0.46770 0.46775 0.46832 Eigenvalues --- 0.47127 0.47745 0.48387 0.48785 0.49220 Eigenvalues --- 0.50508 0.55298 1.29532 1.29759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.29571664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12579 -0.12579 Iteration 1 RMS(Cart)= 0.00484778 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65689 -0.00012 0.00008 -0.00023 -0.00015 2.65674 R2 2.65727 -0.00003 0.00008 0.00000 0.00007 2.65735 R3 2.75547 -0.00006 0.00012 -0.00007 0.00004 2.75551 R4 2.62279 0.00002 0.00020 0.00025 0.00044 2.62323 R5 2.05004 -0.00001 0.00001 -0.00002 -0.00001 2.05003 R6 2.61894 -0.00002 0.00017 0.00014 0.00031 2.61925 R7 2.04832 -0.00003 0.00002 -0.00007 -0.00005 2.04827 R8 2.65065 -0.00008 0.00002 -0.00018 -0.00016 2.65049 R9 2.04671 -0.00002 0.00004 -0.00001 0.00002 2.04674 R10 2.65426 -0.00004 0.00002 -0.00008 -0.00006 2.65420 R11 2.04676 -0.00002 0.00004 -0.00002 0.00002 2.04678 R12 2.67323 0.00004 0.00005 0.00015 0.00020 2.67343 R13 2.68995 -0.00001 0.00003 0.00001 0.00004 2.68998 R14 2.68928 -0.00001 0.00003 -0.00001 0.00001 2.68929 R15 2.64805 -0.00006 0.00006 -0.00009 -0.00003 2.64802 R16 2.64855 -0.00004 0.00005 -0.00006 0.00000 2.64855 R17 2.63037 -0.00003 0.00017 0.00010 0.00027 2.63064 R18 2.04720 -0.00001 0.00004 -0.00001 0.00003 2.04723 R19 2.63010 -0.00003 0.00017 0.00008 0.00025 2.63035 R20 2.04750 -0.00002 0.00004 -0.00002 0.00002 2.04752 R21 2.63520 -0.00005 0.00017 0.00006 0.00023 2.63543 R22 2.04917 -0.00002 0.00001 -0.00005 -0.00003 2.04914 R23 2.63536 -0.00004 0.00017 0.00008 0.00025 2.63562 R24 2.04931 -0.00002 0.00001 -0.00005 -0.00004 2.04928 R25 2.04790 -0.00001 0.00001 -0.00004 -0.00003 2.04787 R26 2.64844 -0.00005 0.00006 -0.00008 -0.00002 2.64842 R27 2.64876 -0.00005 0.00005 -0.00008 -0.00002 2.64873 R28 2.63013 -0.00003 0.00017 0.00010 0.00027 2.63040 R29 2.04712 -0.00002 0.00004 -0.00001 0.00003 2.04715 R30 2.63004 -0.00003 0.00017 0.00009 0.00026 2.63030 R31 2.04717 -0.00002 0.00003 -0.00001 0.00002 2.04719 R32 2.63522 -0.00004 0.00017 0.00007 0.00024 2.63546 R33 2.04918 -0.00002 0.00001 -0.00005 -0.00004 2.04914 R34 2.63531 -0.00004 0.00018 0.00007 0.00025 2.63556 R35 2.04928 -0.00002 0.00001 -0.00005 -0.00003 2.04925 R36 2.04783 -0.00001 0.00001 -0.00004 -0.00003 2.04780 R37 2.63451 -0.00007 0.00007 -0.00007 0.00000 2.63452 R38 2.63519 0.00001 0.00013 0.00017 0.00030 2.63550 R39 2.67166 -0.00003 0.00013 0.00006 0.00019 2.67184 R40 2.03651 -0.00001 0.00003 -0.00002 0.00001 2.03652 R41 2.64719 -0.00019 -0.00015 -0.00067 -0.00081 2.64638 R42 2.59452 0.00002 0.00020 0.00024 0.00044 2.59496 R43 2.66208 -0.00002 0.00014 0.00006 0.00020 2.66227 R44 2.60282 0.00001 0.00020 0.00022 0.00042 2.60323 R45 2.70893 -0.00010 0.00006 -0.00021 -0.00016 2.70877 R46 2.57753 0.00005 0.00015 0.00028 0.00043 2.57796 R47 2.65930 -0.00008 0.00004 -0.00015 -0.00011 2.65919 R48 2.65663 -0.00021 0.00000 -0.00055 -0.00055 2.65608 R49 2.03609 0.00005 0.00003 0.00019 0.00023 2.03631 R50 2.63557 0.00001 0.00024 0.00024 0.00048 2.63605 R51 2.66795 -0.00019 -0.00001 -0.00051 -0.00053 2.66743 R52 2.63817 0.00008 0.00024 0.00045 0.00069 2.63886 R53 2.64492 -0.00010 0.00006 -0.00017 -0.00011 2.64480 R54 2.63559 0.00011 0.00016 0.00046 0.00063 2.63622 R55 2.03873 0.00000 0.00002 0.00001 0.00003 2.03876 R56 2.05362 0.00000 0.00004 0.00002 0.00006 2.05368 R57 2.60465 -0.00018 0.00018 -0.00022 -0.00004 2.60461 R58 2.69131 0.00003 0.00001 0.00009 0.00011 2.69142 R59 2.68641 -0.00007 -0.00002 -0.00020 -0.00022 2.68619 R60 2.18733 0.00008 0.00011 0.00018 0.00028 2.18761 R61 2.18719 0.00008 0.00007 0.00015 0.00022 2.18741 R62 1.90143 -0.00005 0.00009 -0.00004 0.00005 1.90147 R63 1.90162 -0.00005 0.00010 -0.00003 0.00007 1.90169 R64 1.90425 -0.00004 0.00008 -0.00001 0.00008 1.90433 R65 2.03880 -0.00001 0.00002 -0.00001 0.00001 2.03881 A1 2.04661 0.00000 -0.00003 -0.00002 -0.00005 2.04656 A2 2.12620 0.00002 0.00013 0.00023 0.00036 2.12656 A3 2.11038 -0.00003 -0.00010 -0.00022 -0.00031 2.11006 A4 2.12114 0.00000 -0.00001 -0.00002 -0.00003 2.12112 A5 2.09412 0.00008 0.00016 0.00074 0.00090 2.09502 A6 2.06675 -0.00008 -0.00014 -0.00071 -0.00085 2.06590 A7 2.12051 0.00000 0.00002 0.00001 0.00003 2.12053 A8 2.08500 0.00006 0.00007 0.00045 0.00052 2.08552 A9 2.07711 -0.00005 -0.00008 -0.00047 -0.00055 2.07657 A10 2.10732 0.00001 0.00002 0.00006 0.00008 2.10740 A11 2.08987 -0.00006 -0.00008 -0.00046 -0.00055 2.08933 A12 2.08589 0.00005 0.00006 0.00041 0.00047 2.08636 A13 2.10874 0.00000 0.00001 0.00000 0.00001 2.10875 A14 2.08948 -0.00005 -0.00008 -0.00042 -0.00050 2.08898 A15 2.08486 0.00005 0.00007 0.00042 0.00049 2.08535 A16 2.06205 -0.00001 0.00000 -0.00004 -0.00004 2.06201 A17 2.11048 0.00000 0.00002 0.00002 0.00004 2.11052 A18 2.11066 0.00001 -0.00001 0.00001 0.00000 2.11066 A19 2.09595 0.00000 -0.00001 -0.00001 -0.00002 2.09593 A20 2.09904 -0.00003 -0.00001 -0.00016 -0.00017 2.09887 A21 2.08819 0.00003 0.00002 0.00017 0.00019 2.08839 A22 2.10261 0.00000 0.00001 0.00002 0.00003 2.10264 A23 2.10305 0.00001 -0.00003 0.00003 0.00000 2.10305 A24 2.07752 -0.00001 0.00002 -0.00004 -0.00003 2.07749 A25 2.09945 0.00001 0.00002 0.00004 0.00006 2.09951 A26 2.08489 0.00004 0.00007 0.00038 0.00045 2.08534 A27 2.09885 -0.00005 -0.00009 -0.00043 -0.00051 2.09833 A28 2.09977 0.00001 0.00002 0.00007 0.00009 2.09986 A29 2.08528 0.00004 0.00006 0.00035 0.00041 2.08569 A30 2.09814 -0.00005 -0.00008 -0.00042 -0.00050 2.09764 A31 2.10409 0.00001 -0.00002 0.00002 0.00001 2.10409 A32 2.08346 -0.00001 0.00002 -0.00003 -0.00001 2.08346 A33 2.09557 0.00000 0.00000 0.00000 -0.00001 2.09556 A34 2.10373 0.00000 -0.00002 -0.00001 -0.00002 2.10371 A35 2.08377 0.00000 0.00002 0.00000 0.00003 2.08380 A36 2.09557 0.00000 0.00000 0.00000 -0.00001 2.09556 A37 2.08172 -0.00001 -0.00002 -0.00009 -0.00011 2.08160 A38 2.10075 0.00001 0.00001 0.00004 0.00005 2.10081 A39 2.10071 0.00001 0.00001 0.00005 0.00006 2.10077 A40 2.10168 0.00001 0.00000 0.00007 0.00007 2.10175 A41 2.10420 0.00000 -0.00002 -0.00003 -0.00005 2.10415 A42 2.07730 -0.00001 0.00002 -0.00004 -0.00002 2.07728 A43 2.09962 0.00001 0.00002 0.00004 0.00006 2.09969 A44 2.08500 0.00004 0.00007 0.00037 0.00044 2.08544 A45 2.09856 -0.00005 -0.00009 -0.00041 -0.00050 2.09806 A46 2.09950 0.00001 0.00002 0.00006 0.00008 2.09959 A47 2.08548 0.00004 0.00006 0.00034 0.00040 2.08587 A48 2.09820 -0.00005 -0.00008 -0.00040 -0.00048 2.09772 A49 2.10423 0.00001 -0.00002 0.00001 0.00000 2.10422 A50 2.08320 -0.00001 0.00002 -0.00002 0.00000 2.08320 A51 2.09568 0.00000 0.00000 0.00001 0.00000 2.09568 A52 2.10430 0.00000 -0.00002 0.00000 -0.00002 2.10428 A53 2.08324 0.00000 0.00002 0.00001 0.00003 2.08328 A54 2.09554 0.00000 -0.00001 -0.00001 -0.00002 2.09552 A55 2.08131 -0.00001 -0.00002 -0.00009 -0.00011 2.08120 A56 2.10109 0.00001 0.00001 0.00005 0.00006 2.10116 A57 2.10078 0.00001 0.00001 0.00003 0.00005 2.10083 A58 2.26099 -0.00004 -0.00005 -0.00026 -0.00031 2.26068 A59 2.11918 0.00000 0.00013 0.00012 0.00025 2.11943 A60 1.90284 0.00005 -0.00007 0.00014 0.00008 1.90292 A61 1.84798 -0.00006 0.00005 -0.00024 -0.00019 1.84779 A62 2.18742 0.00006 -0.00001 0.00035 0.00034 2.18776 A63 2.24655 0.00001 -0.00002 -0.00003 -0.00005 2.24650 A64 1.90403 0.00007 -0.00001 0.00028 0.00027 1.90430 A65 2.50444 -0.00008 -0.00004 -0.00033 -0.00037 2.50407 A66 1.87464 0.00001 0.00004 0.00007 0.00011 1.87476 A67 1.90517 0.00008 0.00001 0.00031 0.00032 1.90549 A68 1.87088 0.00002 0.00005 0.00008 0.00013 1.87101 A69 2.50694 -0.00010 -0.00006 -0.00040 -0.00046 2.50649 A70 2.14470 -0.00003 -0.00001 -0.00017 -0.00018 2.14453 A71 2.27476 -0.00001 0.00002 -0.00005 -0.00003 2.27474 A72 1.86367 0.00004 -0.00002 0.00022 0.00020 1.86388 A73 2.18617 0.00000 0.00005 0.00013 0.00019 2.18636 A74 1.88767 0.00003 0.00001 0.00006 0.00006 1.88773 A75 2.20913 -0.00003 -0.00006 -0.00017 -0.00023 2.20890 A76 2.33541 -0.00015 0.00007 -0.00060 -0.00052 2.33489 A77 1.84958 0.00006 -0.00002 0.00025 0.00024 1.84982 A78 2.09818 0.00009 -0.00006 0.00034 0.00029 2.09847 A79 2.26772 0.00002 0.00006 0.00011 0.00017 2.26789 A80 2.11386 -0.00004 0.00001 -0.00019 -0.00018 2.11368 A81 1.90137 0.00002 -0.00006 0.00009 0.00003 1.90140 A82 1.84614 -0.00004 0.00005 -0.00018 -0.00014 1.84600 A83 2.24273 -0.00001 -0.00002 -0.00008 -0.00010 2.24263 A84 2.19263 0.00005 -0.00001 0.00040 0.00039 2.19302 A85 2.01880 0.00019 -0.00013 0.00087 0.00074 2.01955 A86 2.26097 -0.00033 0.00016 -0.00153 -0.00137 2.25961 A87 2.00341 0.00014 -0.00003 0.00066 0.00063 2.00403 A88 2.08861 0.00001 -0.00012 -0.00008 -0.00021 2.08840 A89 2.14956 -0.00003 0.00028 0.00012 0.00040 2.14996 A90 2.04501 0.00002 -0.00015 -0.00004 -0.00019 2.04482 A91 1.89860 -0.00007 -0.00003 -0.00026 -0.00029 1.89831 A92 2.15692 0.00010 0.00016 0.00118 0.00133 2.15825 A93 2.19547 -0.00002 0.00000 0.00015 0.00014 2.19562 A94 1.89726 -0.00007 -0.00003 -0.00029 -0.00033 1.89693 A95 2.20163 -0.00001 0.00000 -0.00003 -0.00003 2.20159 A96 2.16577 0.00009 0.00008 0.00076 0.00084 2.16661 A97 1.93495 -0.00011 0.00000 -0.00045 -0.00044 1.93451 A98 2.16841 0.00010 0.00006 0.00066 0.00072 2.16913 A99 2.17276 0.00002 0.00000 0.00003 0.00002 2.17278 A100 1.88888 -0.00002 0.00002 -0.00009 -0.00007 1.88881 A101 2.19109 0.00006 0.00003 0.00050 0.00052 2.19161 A102 2.20215 -0.00005 -0.00004 -0.00034 -0.00038 2.20178 A103 3.12910 0.00003 -0.00010 0.00060 0.00050 3.12960 A104 3.12422 -0.00021 0.00063 -0.00416 -0.00353 3.12070 A105 3.14347 0.00001 0.00000 0.00013 0.00013 3.14360 A106 3.14241 -0.00001 0.00000 -0.00014 -0.00014 3.14227 D1 -0.00013 0.00000 -0.00004 -0.00014 -0.00018 -0.00031 D2 -3.08892 0.00000 -0.00024 -0.00029 -0.00053 -3.08945 D3 3.13846 -0.00001 -0.00001 -0.00041 -0.00042 3.13804 D4 0.04967 0.00000 -0.00021 -0.00056 -0.00077 0.04890 D5 -0.00073 0.00000 0.00022 -0.00007 0.00015 -0.00058 D6 -3.10574 0.00001 -0.00011 0.00013 0.00002 -3.10572 D7 -3.13935 0.00000 0.00019 0.00019 0.00038 -3.13896 D8 0.03883 0.00001 -0.00014 0.00039 0.00026 0.03909 D9 -2.70776 -0.00005 -0.00089 -0.00522 -0.00611 -2.71387 D10 0.41107 -0.00005 -0.00034 -0.00444 -0.00479 0.40628 D11 0.43072 -0.00006 -0.00087 -0.00550 -0.00636 0.42436 D12 -2.73363 -0.00005 -0.00032 -0.00472 -0.00504 -2.73867 D13 0.00160 0.00001 -0.00013 0.00017 0.00003 0.00163 D14 -3.12431 0.00000 -0.00020 -0.00014 -0.00034 -3.12465 D15 3.09119 0.00001 0.00007 0.00035 0.00043 3.09162 D16 -0.03472 0.00000 0.00001 0.00005 0.00006 -0.03466 D17 0.00013 0.00001 -0.00023 0.00026 0.00003 0.00016 D18 -3.12602 0.00000 -0.00024 -0.00002 -0.00026 -3.12627 D19 3.10530 0.00000 0.00010 0.00008 0.00018 3.10548 D20 -0.02085 0.00000 0.00009 -0.00020 -0.00011 -0.02096 D21 -0.00216 0.00000 0.00012 0.00003 0.00015 -0.00201 D22 3.13828 0.00000 0.00006 0.00031 0.00038 3.13866 D23 3.12379 0.00000 0.00019 0.00032 0.00051 3.12430 D24 -0.01896 0.00001 0.00013 0.00061 0.00074 -0.01822 D25 0.00131 -0.00001 0.00006 -0.00024 -0.00018 0.00112 D26 -3.13913 -0.00001 0.00011 -0.00053 -0.00041 -3.13954 D27 3.12750 0.00000 0.00006 0.00003 0.00010 3.12759 D28 -0.01294 -0.00001 0.00012 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-0.00529 D47 -0.00806 0.00000 0.00009 -0.00008 0.00001 -0.00805 D48 3.13173 0.00000 0.00010 0.00016 0.00026 3.13199 D49 0.01254 0.00000 -0.00016 0.00009 -0.00007 0.01247 D50 3.14159 0.00000 -0.00006 -0.00022 -0.00028 3.14131 D51 -3.13190 0.00000 -0.00018 -0.00011 -0.00029 -3.13219 D52 -0.00285 -0.00001 -0.00008 -0.00043 -0.00051 -0.00335 D53 0.01358 0.00001 -0.00016 0.00011 -0.00004 0.01353 D54 3.13875 0.00000 -0.00010 -0.00020 -0.00030 3.13845 D55 -3.12621 0.00000 -0.00017 -0.00012 -0.00029 -3.12650 D56 -0.00103 -0.00001 -0.00012 -0.00044 -0.00055 -0.00159 D57 -0.00708 0.00000 0.00009 -0.00005 0.00004 -0.00705 D58 3.13646 0.00000 0.00010 -0.00005 0.00005 3.13652 D59 -3.13605 0.00001 -0.00001 0.00026 0.00025 -3.13579 D60 0.00750 0.00001 0.00000 0.00027 0.00027 0.00777 D61 -0.00596 0.00000 0.00007 -0.00005 0.00002 -0.00594 D62 3.13368 0.00000 0.00006 -0.00006 0.00000 3.13368 D63 -3.13102 0.00000 0.00001 0.00027 0.00028 -3.13074 D64 0.00861 0.00000 0.00000 0.00026 0.00026 0.00888 D65 3.13176 0.00000 0.00013 0.00003 0.00016 3.13192 D66 -0.00735 0.00000 0.00013 0.00029 0.00042 -0.00693 D67 -0.00559 0.00000 0.00009 -0.00001 0.00007 -0.00551 D68 3.13849 0.00000 0.00009 0.00024 0.00033 3.13882 D69 3.13819 0.00000 0.00005 -0.00017 -0.00012 3.13806 D70 -0.00405 0.00000 0.00005 0.00006 0.00010 -0.00395 D71 -0.00766 0.00000 0.00009 -0.00012 -0.00004 -0.00770 D72 3.13329 0.00000 0.00009 0.00010 0.00019 3.13348 D73 0.01317 0.00001 -0.00017 0.00012 -0.00005 0.01312 D74 3.14120 0.00000 -0.00009 -0.00022 -0.00031 3.14089 D75 -3.13092 0.00000 -0.00017 -0.00013 -0.00031 -3.13123 D76 -0.00290 -0.00001 -0.00009 -0.00047 -0.00056 -0.00346 D77 0.01352 0.00001 -0.00018 0.00016 -0.00002 0.01350 D78 3.13977 0.00000 -0.00010 -0.00022 -0.00032 3.13946 D79 -3.12742 0.00000 -0.00018 -0.00007 -0.00025 -3.12767 D80 -0.00117 -0.00001 -0.00010 -0.00045 -0.00055 -0.00172 D81 -0.00736 0.00000 0.00008 -0.00009 -0.00001 -0.00737 D82 3.13537 0.00000 0.00008 -0.00009 -0.00001 3.13536 D83 -3.13529 0.00000 0.00000 0.00025 0.00025 -3.13504 D84 0.00744 0.00001 -0.00001 0.00025 0.00024 0.00768 D85 -0.00597 0.00000 0.00009 -0.00005 0.00005 -0.00593 D86 3.13448 0.00000 0.00010 -0.00005 0.00005 3.13453 D87 -3.13212 0.00001 0.00001 0.00033 0.00034 -3.13177 D88 0.00834 0.00001 0.00002 0.00033 0.00035 0.00869 D89 3.13941 0.00001 0.00042 0.00113 0.00155 3.14096 D90 0.04740 -0.00001 -0.00002 -0.00058 -0.00060 0.04679 D91 0.01837 0.00001 -0.00008 0.00043 0.00035 0.01872 D92 -3.07365 -0.00001 -0.00052 -0.00129 -0.00180 -3.07545 D93 3.13160 -0.00001 -0.00041 -0.00083 -0.00124 3.13036 D94 0.24650 -0.00006 -0.00089 -0.00498 -0.00587 0.24063 D95 -0.02856 0.00000 0.00004 -0.00020 -0.00016 -0.02872 D96 -2.91366 -0.00006 -0.00044 -0.00435 -0.00480 -2.91845 D97 -0.00188 -0.00001 0.00010 -0.00051 -0.00041 -0.00228 D98 3.12379 0.00002 -0.00004 0.00082 0.00078 3.12457 D99 3.08787 0.00001 0.00055 0.00131 0.00186 3.08973 D100 -0.06965 0.00004 0.00041 0.00263 0.00304 -0.06660 D101 -3.14094 0.00001 0.00006 0.00049 0.00055 -3.14039 D102 -0.01535 0.00001 -0.00008 0.00039 0.00031 -0.01504 D103 0.01058 -0.00001 0.00015 -0.00033 -0.00019 0.01040 D104 3.13617 -0.00001 0.00001 -0.00043 -0.00042 3.13575 D105 3.13910 -0.00002 0.00005 -0.00111 -0.00106 3.13804 D106 0.19755 -0.00006 -0.00024 -0.00348 -0.00372 0.19383 D107 -0.01827 0.00000 -0.00009 0.00020 0.00011 -0.01815 D108 -2.95982 -0.00004 -0.00038 -0.00217 -0.00255 -2.96236 D109 0.00116 0.00001 -0.00015 0.00033 0.00019 0.00135 D110 -3.08011 -0.00003 -0.00050 -0.00207 -0.00257 -3.08268 D111 -3.11464 0.00001 0.00007 0.00048 0.00055 -3.11409 D112 0.08727 -0.00003 -0.00028 -0.00192 -0.00220 0.08507 D113 0.02673 0.00000 0.00003 -0.00012 -0.00010 0.02664 D114 2.90473 0.00008 0.00055 0.00434 0.00488 2.90961 D115 -3.14036 0.00000 -0.00019 -0.00026 -0.00045 -3.14081 D116 -0.26236 0.00008 0.00033 0.00419 0.00453 -0.25784 D117 -0.30357 0.00010 0.00094 0.00797 0.00891 -0.29466 D118 2.86420 0.00010 0.00077 0.00739 0.00816 2.87236 D119 2.82676 0.00009 0.00109 0.00742 0.00851 2.83527 D120 -0.28865 0.00009 0.00092 0.00684 0.00776 -0.28090 D121 3.13975 0.00002 -0.00010 0.00101 0.00091 3.14065 D122 -0.12456 0.00005 0.00039 0.00308 0.00347 -0.12108 D123 0.00712 0.00003 -0.00021 0.00144 0.00123 0.00835 D124 3.02600 0.00005 0.00028 0.00352 0.00380 3.02979 D125 -3.13693 -0.00001 -0.00002 -0.00017 -0.00019 -3.13712 D126 -0.04251 0.00002 0.00025 0.00134 0.00158 -0.04092 D127 -0.00521 -0.00001 0.00010 -0.00065 -0.00054 -0.00576 D128 3.08921 0.00001 0.00037 0.00086 0.00123 3.09044 D129 0.01948 -0.00001 -0.00004 -0.00025 -0.00029 0.01919 D130 -3.11756 0.00001 -0.00020 0.00024 0.00004 -3.11752 D131 3.13978 0.00001 0.00000 0.00071 0.00072 3.14050 D132 0.00274 0.00002 -0.00017 0.00121 0.00104 0.00378 D133 0.00148 -0.00001 0.00004 -0.00037 -0.00032 0.00115 D134 -3.09257 -0.00003 -0.00023 -0.00191 -0.00214 -3.09471 D135 3.12142 0.00001 0.00008 0.00062 0.00070 3.12213 D136 0.02738 -0.00002 -0.00019 -0.00092 -0.00111 0.02626 D137 -3.11243 -0.00001 -0.00022 -0.00069 -0.00091 -3.11334 D138 0.03086 -0.00002 -0.00016 -0.00117 -0.00134 0.02953 D139 0.02409 -0.00002 -0.00004 -0.00124 -0.00127 0.02282 D140 -3.11580 -0.00003 0.00002 -0.00172 -0.00170 -3.11749 D141 -0.00620 -0.00003 0.00024 -0.00166 -0.00142 -0.00762 D142 -3.02471 -0.00006 -0.00026 -0.00379 -0.00405 -3.02876 D143 3.13920 -0.00002 0.00010 -0.00125 -0.00115 3.13805 D144 0.12068 -0.00005 -0.00040 -0.00338 -0.00378 0.11690 D145 -3.13029 -0.00001 -0.00006 -0.00073 -0.00080 -3.13109 D146 -0.04678 0.00002 0.00027 0.00156 0.00183 -0.04494 D147 -0.01240 -0.00001 0.00009 -0.00021 -0.00012 -0.01252 D148 3.07112 0.00003 0.00043 0.00208 0.00251 3.07363 D149 3.13976 0.00001 0.00014 0.00048 0.00061 3.14037 D150 -0.19683 0.00003 0.00041 0.00268 0.00309 -0.19374 D151 0.01939 0.00000 0.00000 0.00000 0.00000 0.01939 D152 2.96598 0.00003 0.00027 0.00221 0.00248 2.96846 D153 3.14109 0.00001 -0.00008 0.00049 0.00041 3.14150 D154 -0.00118 0.00000 -0.00003 0.00006 0.00002 -0.00116 D155 0.00119 0.00000 -0.00002 0.00001 -0.00001 0.00118 D156 -3.14109 -0.00001 0.00003 -0.00042 -0.00040 -3.14148 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.035150 0.001800 NO RMS Displacement 0.004848 0.001200 NO Predicted change in Energy=-5.769790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561417 -0.242714 -0.080461 2 6 0 2.186980 0.834405 0.571465 3 6 0 2.394053 -1.198113 -0.689845 4 6 0 3.569383 0.953146 0.614301 5 1 0 1.589800 1.571277 1.098012 6 6 0 3.774938 -1.084892 -0.651629 7 1 0 1.949778 -2.025407 -1.231170 8 6 0 4.390646 -0.004749 0.001770 9 1 0 4.020556 1.786766 1.138321 10 1 0 4.388125 -1.830240 -1.143145 11 7 0 5.799814 0.114406 0.040075 12 6 0 6.411791 1.392679 -0.093299 13 6 0 7.468606 1.765822 0.747810 14 6 0 5.969753 2.294334 -1.071033 15 6 0 8.071576 3.012601 0.606932 16 1 0 7.815001 1.075183 1.507194 17 6 0 6.567952 3.545009 -1.195182 18 1 0 5.159090 2.010209 -1.731387 19 6 0 7.623856 3.911380 -0.360888 20 1 0 8.888037 3.286078 1.266048 21 1 0 6.216058 4.229855 -1.958822 22 1 0 8.092413 4.882995 -0.464779 23 6 0 6.612549 -1.040415 0.216415 24 6 0 7.780504 -1.208422 -0.539767 25 6 0 6.260523 -2.023590 1.151328 26 6 0 8.579721 -2.333327 -0.357117 27 1 0 8.058390 -0.454481 -1.266336 28 6 0 7.057167 -3.152963 1.316369 29 1 0 5.363408 -1.898154 1.745508 30 6 0 8.222535 -3.314482 0.567401 31 1 0 9.479743 -2.448135 -0.950931 32 1 0 6.771604 -3.903182 2.045468 33 1 0 8.843832 -4.191897 0.703164 34 6 0 0.110122 -0.376476 -0.125880 35 6 0 -0.670865 -1.519628 -0.289738 36 6 0 -2.013735 -1.078375 -0.257356 37 1 0 -0.293808 -2.525839 -0.371952 38 6 0 -2.035849 0.309736 -0.073554 39 6 0 -5.582102 -0.538584 -0.259984 40 6 0 -7.714890 -1.248272 -0.577944 41 6 0 -7.766906 0.030835 0.002333 42 1 0 -8.570900 -1.837656 -0.862601 43 6 0 -4.156749 -0.397268 -0.204322 44 6 0 -3.373415 0.750778 -0.039484 45 1 0 -3.745826 1.760398 0.037520 46 6 0 -8.821496 0.884709 0.391160 47 1 0 -8.523208 1.847643 0.797151 48 6 0 -10.182941 0.677647 0.333681 49 6 0 -11.070257 1.694628 0.788510 50 6 0 -10.767659 -0.518024 -0.165366 51 7 0 -11.780456 2.529179 1.161684 52 7 0 -11.221672 -1.500191 -0.576574 53 7 0 -0.727265 0.728196 0.027465 54 1 0 -0.408402 1.681156 -0.024158 55 7 0 -3.316794 -1.501369 -0.351060 56 1 0 -3.632874 -2.456720 -0.340884 57 7 0 -6.439668 0.429507 0.174081 58 1 0 -6.153211 1.267586 0.654786 59 6 0 -6.374251 -1.597921 -0.740054 60 1 0 -6.003058 -2.502480 -1.196123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019609 0.0228898 0.0216230 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.2009987684 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.39D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000014 0.000028 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= 2001 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. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1561.50193373 A.U. after 34 cycles NFock= 34 Conv=0.92D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000027988 0.000034844 0.000011807 2 6 0.000090654 -0.000063815 -0.000098260 3 6 0.000127027 0.000005189 0.000086398 4 6 -0.000083183 -0.000027107 -0.000003329 5 1 0.000018030 -0.000005930 0.000010650 6 6 -0.000133108 0.000008777 -0.000025261 7 1 0.000018429 0.000025575 -0.000001846 8 6 -0.000054108 0.000012599 0.000012803 9 1 -0.000003100 -0.000023046 -0.000004634 10 1 -0.000005063 0.000027099 0.000006153 11 7 0.000059906 0.000009972 0.000018616 12 6 -0.000007399 0.000011979 -0.000020665 13 6 0.000037478 0.000108611 -0.000020880 14 6 0.000054884 0.000101668 0.000013985 15 6 -0.000110460 -0.000029831 -0.000101569 16 1 -0.000017846 0.000011570 -0.000012296 17 6 0.000060547 -0.000076873 0.000125827 18 1 0.000020662 -0.000000386 0.000016412 19 6 -0.000067601 -0.000136540 0.000021011 20 1 -0.000006254 -0.000009857 0.000003571 21 1 -0.000004548 -0.000004231 0.000016423 22 1 -0.000003714 -0.000003921 0.000010976 23 6 -0.000000478 -0.000012714 0.000000509 24 6 0.000059878 -0.000100867 0.000029338 25 6 0.000076410 -0.000091502 -0.000003910 26 6 -0.000122931 0.000007128 0.000096387 27 1 -0.000016960 -0.000014286 0.000012919 28 6 0.000051341 0.000091765 -0.000118011 29 1 0.000021932 0.000003589 -0.000012789 30 6 -0.000089333 0.000122828 -0.000023149 31 1 -0.000006670 0.000010011 0.000000194 32 1 -0.000004438 0.000005226 -0.000014754 33 1 -0.000002874 0.000004657 -0.000007297 34 6 -0.000039210 0.000093243 0.000063259 35 6 -0.000061571 0.000029805 0.000047769 36 6 -0.000014463 -0.000115351 -0.000157862 37 1 -0.000031481 0.000028562 -0.000017361 38 6 0.000032696 0.000134600 0.000157617 39 6 -0.000036549 0.000088607 -0.000049075 40 6 0.000153294 -0.000069384 0.000008848 41 6 0.000151124 0.000035327 -0.000103896 42 1 0.000059843 0.000019120 0.000014876 43 6 0.000038144 -0.000056741 -0.000037652 44 6 0.000043509 -0.000074546 -0.000021816 45 1 0.000041476 -0.000014567 0.000030470 46 6 -0.000044366 0.000011515 0.000015281 47 1 -0.000051430 -0.000042864 0.000004921 48 6 -0.000031995 0.000054815 -0.000003267 49 6 -0.000165730 0.000188411 0.000103237 50 6 0.000058865 -0.000163996 -0.000064222 51 7 0.000155971 -0.000179334 -0.000080926 52 7 0.000011644 0.000164225 0.000063492 53 7 -0.000017460 -0.000064637 -0.000286460 54 1 -0.000057459 -0.000106389 0.000132942 55 7 0.000022463 0.000032697 0.000180047 56 1 0.000059708 0.000106935 -0.000101339 57 7 -0.000018047 -0.000158519 0.000107924 58 1 -0.000053345 -0.000043391 -0.000120102 59 6 -0.000095893 0.000097613 0.000073201 60 1 -0.000038855 0.000002067 0.000014760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286460 RMS 0.000073219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249951 RMS 0.000047902 Search for a local minimum. Step number 3 out of a maximum of 337 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= -7.67D-06 DEPred=-5.77D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0719D-02 Trust test= 1.33D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00519 0.01381 0.01386 0.01403 0.01425 Eigenvalues --- 0.01512 0.01758 0.01794 0.01818 0.01857 Eigenvalues --- 0.01864 0.01865 0.01884 0.01888 0.01904 Eigenvalues --- 0.01925 0.01930 0.01965 0.01986 0.02003 Eigenvalues --- 0.02025 0.02028 0.02034 0.02046 0.02053 Eigenvalues --- 0.02059 0.02076 0.02083 0.02086 0.02088 Eigenvalues --- 0.02095 0.02102 0.02116 0.02130 0.02132 Eigenvalues --- 0.02142 0.02144 0.02144 0.02150 0.02157 Eigenvalues --- 0.02168 0.02171 0.02171 0.02172 0.02180 Eigenvalues --- 0.02181 0.02181 0.02189 0.02190 0.02192 Eigenvalues --- 0.02192 0.02196 0.02226 0.02386 0.02390 Eigenvalues --- 0.04905 0.04906 0.04906 0.05780 0.15077 Eigenvalues --- 0.15473 0.15665 0.15854 0.15962 0.15969 Eigenvalues --- 0.15980 0.15988 0.15992 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16161 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22005 0.22791 0.22885 0.22987 0.23397 Eigenvalues --- 0.23475 0.23477 0.23538 0.23911 0.23981 Eigenvalues --- 0.24278 0.24502 0.24873 0.24992 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25185 0.26853 0.35228 Eigenvalues --- 0.35420 0.35469 0.35472 0.35476 0.35481 Eigenvalues --- 0.35534 0.35556 0.35560 0.35597 0.35614 Eigenvalues --- 0.35616 0.35628 0.35643 0.35678 0.36142 Eigenvalues --- 0.36150 0.36292 0.36407 0.37339 0.37561 Eigenvalues --- 0.39849 0.40341 0.40565 0.41193 0.41293 Eigenvalues --- 0.41501 0.41833 0.41899 0.41938 0.41953 Eigenvalues --- 0.41996 0.42059 0.42184 0.42222 0.42223 Eigenvalues --- 0.43308 0.43579 0.44162 0.44804 0.44901 Eigenvalues --- 0.44955 0.45556 0.45755 0.45759 0.45785 Eigenvalues --- 0.46116 0.46119 0.46198 0.46382 0.46414 Eigenvalues --- 0.46586 0.46674 0.46770 0.46775 0.46895 Eigenvalues --- 0.47127 0.47767 0.48453 0.48958 0.50268 Eigenvalues --- 0.50532 0.65650 1.29724 1.34183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.43485250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31331 -0.18542 -0.12789 Iteration 1 RMS(Cart)= 0.00542336 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65674 -0.00009 0.00004 -0.00026 -0.00022 2.65653 R2 2.65735 -0.00004 0.00010 -0.00006 0.00004 2.65739 R3 2.75551 -0.00007 0.00013 -0.00017 -0.00003 2.75548 R4 2.62323 -0.00014 0.00034 -0.00015 0.00019 2.62342 R5 2.05003 -0.00001 0.00000 -0.00003 -0.00003 2.05000 R6 2.61925 -0.00016 0.00027 -0.00024 0.00004 2.61928 R7 2.04827 -0.00003 0.00000 -0.00009 -0.00009 2.04818 R8 2.65049 -0.00008 -0.00003 -0.00026 -0.00028 2.65021 R9 2.04674 -0.00002 0.00005 -0.00005 0.00000 2.04673 R10 2.65420 -0.00005 0.00001 -0.00014 -0.00013 2.65407 R11 2.04678 -0.00002 0.00004 -0.00006 -0.00002 2.04677 R12 2.67343 -0.00002 0.00011 0.00002 0.00013 2.67356 R13 2.68998 -0.00005 0.00004 -0.00013 -0.00009 2.68990 R14 2.68929 -0.00004 0.00003 -0.00011 -0.00008 2.68921 R15 2.64802 -0.00007 0.00005 -0.00016 -0.00011 2.64791 R16 2.64855 -0.00007 0.00005 -0.00015 -0.00010 2.64845 R17 2.63064 -0.00015 0.00026 -0.00024 0.00002 2.63066 R18 2.04723 -0.00002 0.00005 -0.00006 -0.00001 2.04721 R19 2.63035 -0.00015 0.00025 -0.00024 0.00001 2.63036 R20 2.04752 -0.00002 0.00004 -0.00005 -0.00001 2.04750 R21 2.63543 -0.00015 0.00025 -0.00027 -0.00002 2.63541 R22 2.04914 -0.00001 0.00000 -0.00003 -0.00003 2.04911 R23 2.63562 -0.00015 0.00026 -0.00027 -0.00001 2.63561 R24 2.04928 -0.00001 0.00000 -0.00004 -0.00004 2.04924 R25 2.04787 -0.00001 0.00000 -0.00003 -0.00003 2.04784 R26 2.64842 -0.00007 0.00005 -0.00015 -0.00009 2.64833 R27 2.64873 -0.00006 0.00005 -0.00014 -0.00010 2.64863 R28 2.63040 -0.00015 0.00026 -0.00024 0.00002 2.63042 R29 2.04715 -0.00003 0.00005 -0.00006 -0.00002 2.04713 R30 2.63030 -0.00015 0.00025 -0.00025 0.00000 2.63030 R31 2.04719 -0.00002 0.00004 -0.00006 -0.00002 2.04718 R32 2.63546 -0.00015 0.00025 -0.00027 -0.00002 2.63544 R33 2.04914 -0.00001 0.00000 -0.00003 -0.00003 2.04911 R34 2.63556 -0.00016 0.00026 -0.00027 -0.00001 2.63554 R35 2.04925 -0.00001 0.00000 -0.00004 -0.00003 2.04922 R36 2.04780 -0.00001 0.00000 -0.00002 -0.00003 2.04778 R37 2.63452 -0.00003 0.00007 -0.00004 0.00004 2.63455 R38 2.63550 -0.00013 0.00023 -0.00023 0.00000 2.63550 R39 2.67184 -0.00013 0.00019 -0.00022 -0.00004 2.67181 R40 2.03652 -0.00004 0.00003 -0.00011 -0.00008 2.03644 R41 2.64638 0.00001 -0.00041 -0.00023 -0.00064 2.64574 R42 2.59496 -0.00016 0.00034 -0.00019 0.00015 2.59511 R43 2.66227 -0.00013 0.00020 -0.00023 -0.00003 2.66225 R44 2.60323 -0.00017 0.00033 -0.00025 0.00008 2.60332 R45 2.70877 -0.00006 0.00001 -0.00018 -0.00018 2.70860 R46 2.57796 -0.00012 0.00029 -0.00010 0.00019 2.57815 R47 2.65919 -0.00008 0.00000 -0.00023 -0.00023 2.65896 R48 2.65608 -0.00003 -0.00017 -0.00021 -0.00038 2.65571 R49 2.03631 -0.00006 0.00010 -0.00013 -0.00003 2.03628 R50 2.63605 -0.00019 0.00039 -0.00025 0.00014 2.63619 R51 2.66743 0.00009 -0.00018 0.00009 -0.00008 2.66734 R52 2.63886 -0.00014 0.00046 -0.00007 0.00039 2.63924 R53 2.64480 -0.00004 0.00002 -0.00012 -0.00010 2.64471 R54 2.63622 -0.00009 0.00036 -0.00002 0.00035 2.63656 R55 2.03876 -0.00003 0.00003 -0.00007 -0.00003 2.03873 R56 2.05368 -0.00005 0.00006 -0.00014 -0.00008 2.05360 R57 2.60461 -0.00004 0.00017 -0.00003 0.00014 2.60475 R58 2.69142 0.00002 0.00005 0.00010 0.00014 2.69156 R59 2.68619 -0.00003 -0.00009 -0.00016 -0.00025 2.68594 R60 2.18761 -0.00025 0.00020 -0.00011 0.00009 2.18770 R61 2.18741 -0.00017 0.00014 -0.00007 0.00008 2.18749 R62 1.90147 -0.00013 0.00010 -0.00027 -0.00017 1.90130 R63 1.90169 -0.00012 0.00012 -0.00025 -0.00013 1.90156 R64 1.90433 -0.00011 0.00011 -0.00022 -0.00011 1.90421 R65 2.03881 -0.00002 0.00003 -0.00006 -0.00004 2.03877 A1 2.04656 -0.00002 -0.00004 -0.00012 -0.00016 2.04640 A2 2.12656 0.00000 0.00024 0.00013 0.00037 2.12692 A3 2.11006 0.00002 -0.00020 -0.00001 -0.00020 2.10986 A4 2.12112 0.00002 -0.00002 0.00011 0.00009 2.12120 A5 2.09502 0.00000 0.00044 0.00035 0.00080 2.09581 A6 2.06590 -0.00003 -0.00041 -0.00047 -0.00088 2.06502 A7 2.12053 0.00001 0.00002 0.00005 0.00007 2.12061 A8 2.08552 0.00000 0.00024 0.00020 0.00044 2.08597 A9 2.07657 -0.00001 -0.00025 -0.00027 -0.00052 2.07604 A10 2.10740 -0.00001 0.00005 -0.00003 0.00002 2.10741 A11 2.08933 0.00001 -0.00025 -0.00010 -0.00035 2.08897 A12 2.08636 0.00000 0.00021 0.00013 0.00034 2.08670 A13 2.10875 0.00000 0.00001 0.00000 0.00001 2.10876 A14 2.08898 0.00001 -0.00024 -0.00008 -0.00032 2.08866 A15 2.08535 -0.00001 0.00023 0.00009 0.00032 2.08567 A16 2.06201 0.00000 -0.00002 0.00000 -0.00002 2.06199 A17 2.11052 -0.00001 0.00003 -0.00003 0.00000 2.11052 A18 2.11066 0.00001 -0.00001 0.00003 0.00002 2.11068 A19 2.09593 -0.00003 -0.00001 -0.00016 -0.00018 2.09575 A20 2.09887 -0.00001 -0.00007 -0.00012 -0.00019 2.09868 A21 2.08839 0.00005 0.00008 0.00028 0.00036 2.08875 A22 2.10264 0.00001 0.00002 0.00004 0.00006 2.10270 A23 2.10305 0.00001 -0.00003 -0.00001 -0.00004 2.10301 A24 2.07749 -0.00002 0.00001 -0.00003 -0.00002 2.07747 A25 2.09951 -0.00001 0.00004 -0.00002 0.00002 2.09952 A26 2.08534 0.00000 0.00021 0.00011 0.00032 2.08566 A27 2.09833 0.00001 -0.00025 -0.00009 -0.00034 2.09799 A28 2.09986 -0.00001 0.00005 -0.00001 0.00004 2.09990 A29 2.08569 0.00000 0.00019 0.00010 0.00028 2.08597 A30 2.09764 0.00001 -0.00024 -0.00008 -0.00032 2.09732 A31 2.10409 0.00001 -0.00001 0.00004 0.00003 2.10412 A32 2.08346 -0.00001 0.00002 -0.00006 -0.00005 2.08341 A33 2.09556 0.00000 0.00000 0.00002 0.00002 2.09558 A34 2.10371 0.00001 -0.00002 0.00003 0.00000 2.10371 A35 2.08380 -0.00001 0.00003 -0.00005 -0.00002 2.08377 A36 2.09556 0.00000 -0.00001 0.00002 0.00002 2.09558 A37 2.08160 0.00001 -0.00006 -0.00001 -0.00007 2.08154 A38 2.10081 -0.00001 0.00003 0.00000 0.00003 2.10083 A39 2.10077 -0.00001 0.00003 0.00001 0.00004 2.10081 A40 2.10175 0.00002 0.00002 0.00011 0.00013 2.10188 A41 2.10415 0.00000 -0.00004 -0.00006 -0.00009 2.10406 A42 2.07728 -0.00002 0.00001 -0.00005 -0.00004 2.07724 A43 2.09969 -0.00001 0.00004 -0.00002 0.00002 2.09971 A44 2.08544 0.00000 0.00021 0.00011 0.00031 2.08575 A45 2.09806 0.00001 -0.00025 -0.00009 -0.00034 2.09772 A46 2.09959 -0.00001 0.00005 0.00000 0.00005 2.09964 A47 2.08587 0.00000 0.00018 0.00010 0.00028 2.08616 A48 2.09772 0.00001 -0.00023 -0.00010 -0.00033 2.09739 A49 2.10422 0.00001 -0.00002 0.00005 0.00003 2.10425 A50 2.08320 -0.00001 0.00002 -0.00007 -0.00005 2.08315 A51 2.09568 0.00000 0.00000 0.00002 0.00002 2.09570 A52 2.10428 0.00001 -0.00002 0.00003 0.00001 2.10429 A53 2.08328 -0.00001 0.00003 -0.00005 -0.00002 2.08326 A54 2.09552 0.00000 -0.00001 0.00002 0.00001 2.09553 A55 2.08120 0.00001 -0.00006 -0.00001 -0.00007 2.08113 A56 2.10116 -0.00001 0.00003 0.00001 0.00004 2.10120 A57 2.10083 -0.00001 0.00003 0.00001 0.00003 2.10086 A58 2.26068 0.00001 -0.00015 -0.00005 -0.00020 2.26048 A59 2.11943 -0.00001 0.00021 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2.09847 -0.00002 0.00003 -0.00004 -0.00001 2.09846 A79 2.26789 0.00002 0.00011 0.00017 0.00028 2.26817 A80 2.11368 -0.00002 -0.00005 -0.00011 -0.00016 2.11352 A81 1.90140 0.00000 -0.00006 -0.00005 -0.00011 1.90129 A82 1.84600 -0.00001 0.00001 -0.00003 -0.00002 1.84598 A83 2.24263 -0.00003 -0.00005 -0.00029 -0.00035 2.24228 A84 2.19302 0.00004 0.00011 0.00039 0.00050 2.19352 A85 2.01955 0.00000 0.00010 0.00022 0.00033 2.01987 A86 2.25961 0.00008 -0.00026 0.00015 -0.00011 2.25949 A87 2.00403 -0.00008 0.00016 -0.00038 -0.00021 2.00382 A88 2.08840 0.00000 -0.00019 -0.00012 -0.00031 2.08809 A89 2.14996 -0.00002 0.00041 0.00013 0.00054 2.15050 A90 2.04482 0.00002 -0.00021 -0.00001 -0.00023 2.04459 A91 1.89831 0.00003 -0.00012 0.00011 -0.00002 1.89829 A92 2.15825 0.00001 0.00058 0.00096 0.00153 2.15978 A93 2.19562 -0.00002 0.00004 0.00029 0.00032 2.19593 A94 1.89693 0.00002 -0.00014 0.00002 -0.00012 1.89681 A95 2.20159 -0.00003 -0.00001 0.00001 0.00000 2.20159 A96 2.16661 0.00002 0.00035 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3.12759 0.00000 0.00009 -0.00015 -0.00006 3.12754 D28 -0.01307 0.00000 0.00008 -0.00009 0.00000 -0.01308 D29 -0.67764 -0.00001 -0.00067 -0.00099 -0.00166 -0.67930 D30 2.46024 0.00000 -0.00048 -0.00081 -0.00130 2.45895 D31 2.46300 -0.00001 -0.00066 -0.00106 -0.00172 2.46129 D32 -0.68230 -0.00001 -0.00047 -0.00088 -0.00135 -0.68365 D33 2.37216 0.00000 0.00040 0.00061 0.00101 2.37317 D34 -0.77380 0.00001 0.00040 0.00094 0.00134 -0.77246 D35 -0.76574 0.00000 0.00022 0.00042 0.00065 -0.76509 D36 2.37148 0.00001 0.00022 0.00076 0.00098 2.37246 D37 2.40200 0.00000 0.00026 0.00049 0.00075 2.40276 D38 -0.74381 0.00001 0.00033 0.00059 0.00092 -0.74289 D39 -0.74329 0.00000 0.00044 0.00067 0.00112 -0.74217 D40 2.39408 0.00001 0.00051 0.00077 0.00129 2.39536 D41 3.13243 0.00000 0.00008 0.00012 0.00020 3.13262 D42 -0.00612 0.00000 0.00017 0.00019 0.00036 -0.00576 D43 -0.00486 0.00000 0.00009 -0.00021 -0.00013 -0.00499 D44 3.13978 0.00000 0.00017 -0.00014 0.00003 3.13981 D45 3.13785 -0.00001 0.00010 -0.00039 -0.00030 3.13756 D46 -0.00529 -0.00001 0.00019 -0.00023 -0.00004 -0.00533 D47 -0.00805 0.00000 0.00009 -0.00006 0.00003 -0.00802 D48 3.13199 0.00000 0.00018 0.00010 0.00028 3.13227 D49 0.01247 0.00001 -0.00019 0.00031 0.00013 0.01260 D50 3.14131 0.00000 -0.00015 0.00003 -0.00012 3.14119 D51 -3.13219 0.00001 -0.00027 0.00024 -0.00003 -3.13222 D52 -0.00335 0.00000 -0.00024 -0.00004 -0.00028 -0.00363 D53 0.01353 0.00001 -0.00018 0.00025 0.00007 0.01360 D54 3.13845 0.00000 -0.00020 0.00011 -0.00010 3.13835 D55 -3.12650 0.00000 -0.00027 0.00008 -0.00018 -3.12668 D56 -0.00159 0.00000 -0.00029 -0.00006 -0.00035 -0.00194 D57 -0.00705 0.00000 0.00010 -0.00013 -0.00002 -0.00707 D58 3.13652 0.00000 0.00012 -0.00019 -0.00007 3.13645 D59 -3.13579 0.00000 0.00007 0.00015 0.00022 -3.13557 D60 0.00777 0.00000 0.00009 0.00009 0.00018 0.00795 D61 -0.00594 0.00000 0.00008 -0.00015 -0.00008 -0.00601 D62 3.13368 0.00000 0.00006 -0.00009 -0.00003 3.13365 D63 -3.13074 0.00000 0.00010 -0.00001 0.00009 -3.13065 D64 0.00888 0.00000 0.00009 0.00005 0.00014 0.00902 D65 3.13192 0.00000 0.00018 -0.00003 0.00015 3.13207 D66 -0.00693 0.00000 0.00026 0.00004 0.00030 -0.00663 D67 -0.00551 0.00000 0.00011 -0.00013 -0.00002 -0.00553 D68 3.13882 0.00000 0.00019 -0.00006 0.00014 3.13896 D69 3.13806 0.00000 0.00001 -0.00024 -0.00023 3.13783 D70 -0.00395 0.00000 0.00008 -0.00013 -0.00005 -0.00400 D71 -0.00770 0.00000 0.00008 -0.00015 -0.00007 -0.00776 D72 3.13348 0.00000 0.00015 -0.00004 0.00011 3.13359 D73 0.01312 0.00001 -0.00019 0.00027 0.00008 0.01320 D74 3.14089 0.00000 -0.00019 0.00004 -0.00015 3.14075 D75 -3.13123 0.00001 -0.00027 0.00020 -0.00007 -3.13131 D76 -0.00346 0.00000 -0.00027 -0.00004 -0.00030 -0.00376 D77 0.01350 0.00001 -0.00019 0.00028 0.00009 0.01359 D78 3.13946 0.00000 -0.00020 0.00008 -0.00012 3.13933 D79 -3.12767 0.00001 -0.00026 0.00017 -0.00009 -3.12777 D80 -0.00172 0.00000 -0.00027 -0.00003 -0.00030 -0.00202 D81 -0.00737 0.00000 0.00008 -0.00014 -0.00006 -0.00743 D82 3.13536 0.00000 0.00007 -0.00015 -0.00008 3.13528 D83 -3.13504 0.00000 0.00008 0.00010 0.00017 -3.13487 D84 0.00768 0.00000 0.00007 0.00009 0.00015 0.00784 D85 -0.00593 0.00000 0.00011 -0.00014 -0.00003 -0.00595 D86 3.13453 0.00000 0.00012 -0.00013 -0.00001 3.13453 D87 -3.13177 0.00000 0.00012 0.00007 0.00019 -3.13159 D88 0.00869 0.00000 0.00013 0.00008 0.00021 0.00889 D89 3.14096 -0.00002 0.00091 -0.00044 0.00046 3.14142 D90 0.04679 -0.00001 -0.00021 -0.00067 -0.00088 0.04592 D91 0.01872 -0.00002 0.00003 -0.00085 -0.00082 0.01790 D92 -3.07545 -0.00001 -0.00109 -0.00107 -0.00216 -3.07761 D93 3.13036 0.00003 -0.00080 0.00103 0.00022 3.13059 D94 0.24063 -0.00004 -0.00275 -0.00441 -0.00716 0.23347 D95 -0.02872 0.00002 -0.00001 0.00139 0.00138 -0.02734 D96 -2.91845 -0.00004 -0.00195 -0.00405 -0.00601 -2.92446 D97 -0.00228 0.00000 -0.00003 0.00001 -0.00002 -0.00230 D98 3.12457 0.00003 0.00020 0.00166 0.00186 3.12643 D99 3.08973 -0.00001 0.00114 0.00026 0.00140 3.09113 D100 -0.06660 0.00002 0.00137 0.00191 0.00328 -0.06333 D101 -3.14039 0.00001 0.00023 0.00050 0.00073 -3.13966 D102 -0.01504 0.00001 0.00002 0.00083 0.00085 -0.01419 D103 0.01040 -0.00001 0.00009 -0.00052 -0.00043 0.00997 D104 3.13575 0.00000 -0.00012 -0.00020 -0.00032 3.13543 D105 3.13804 -0.00001 -0.00028 -0.00087 -0.00115 3.13689 D106 0.19383 -0.00006 -0.00141 -0.00432 -0.00573 0.18810 D107 -0.01815 0.00001 -0.00006 0.00076 0.00071 -0.01745 D108 -2.96236 -0.00003 -0.00118 -0.00269 -0.00387 -2.96623 D109 0.00135 0.00000 -0.00009 0.00008 -0.00001 0.00134 D110 -3.08268 -0.00001 -0.00131 -0.00120 -0.00251 -3.08519 D111 -3.11409 -0.00001 0.00025 -0.00044 -0.00020 -3.11429 D112 0.08507 -0.00002 -0.00097 -0.00173 -0.00270 0.08237 D113 0.02664 -0.00002 0.00000 -0.00135 -0.00135 0.02528 D114 2.90961 0.00005 0.00209 0.00436 0.00644 2.91606 D115 -3.14081 -0.00001 -0.00034 -0.00083 -0.00116 3.14121 D116 -0.25784 0.00006 0.00176 0.00488 0.00663 -0.25120 D117 -0.29466 0.00007 0.00375 0.00762 0.01137 -0.28329 D118 2.87236 0.00006 0.00334 0.00711 0.01045 2.88281 D119 2.83527 0.00008 0.00377 0.00844 0.01221 2.84748 D120 -0.28090 0.00008 0.00336 0.00793 0.01129 -0.26961 D121 3.14065 -0.00002 0.00018 -0.00078 -0.00059 3.14006 D122 -0.12108 0.00004 0.00149 0.00355 0.00504 -0.11604 D123 0.00835 -0.00003 0.00017 -0.00143 -0.00126 0.00709 D124 3.02979 0.00003 0.00147 0.00290 0.00437 3.03417 D125 -3.13712 0.00000 -0.00008 -0.00023 -0.00032 -3.13744 D126 -0.04092 0.00001 0.00075 0.00087 0.00162 -0.03931 D127 -0.00576 0.00001 -0.00007 0.00049 0.00042 -0.00534 D128 3.09044 0.00002 0.00077 0.00159 0.00235 3.09279 D129 0.01919 0.00000 -0.00013 -0.00013 -0.00025 0.01894 D130 -3.11752 -0.00002 -0.00020 -0.00120 -0.00139 -3.11892 D131 3.14050 -0.00001 0.00023 -0.00037 -0.00014 3.14036 D132 0.00378 -0.00003 0.00016 -0.00144 -0.00128 0.00250 D133 0.00115 0.00001 -0.00006 0.00061 0.00055 0.00171 D134 -3.09471 0.00000 -0.00091 -0.00052 -0.00143 -3.09614 D135 3.12213 0.00000 0.00031 0.00037 0.00068 3.12280 D136 0.02626 -0.00001 -0.00054 -0.00076 -0.00131 0.02496 D137 -3.11334 -0.00002 -0.00051 -0.00180 -0.00231 -3.11565 D138 0.02953 -0.00002 -0.00058 -0.00157 -0.00216 0.02737 D139 0.02282 0.00000 -0.00044 -0.00060 -0.00104 0.02178 D140 -3.11749 0.00000 -0.00051 -0.00038 -0.00089 -3.11838 D141 -0.00762 0.00003 -0.00020 0.00180 0.00159 -0.00603 D142 -3.02876 -0.00003 -0.00153 -0.00259 -0.00413 -3.03289 D143 3.13805 0.00002 -0.00026 0.00090 0.00064 3.13869 D144 0.11690 -0.00004 -0.00159 -0.00349 -0.00508 0.11182 D145 -3.13109 0.00000 -0.00031 -0.00008 -0.00039 -3.13148 D146 -0.04494 0.00001 0.00085 0.00113 0.00198 -0.04296 D147 -0.01252 0.00001 0.00005 0.00039 0.00044 -0.01208 D148 3.07363 0.00001 0.00122 0.00160 0.00282 3.07645 D149 3.14037 -0.00001 0.00033 -0.00030 0.00003 3.14040 D150 -0.19374 0.00003 0.00138 0.00299 0.00437 -0.18937 D151 0.01939 -0.00001 0.00000 -0.00072 -0.00073 0.01866 D152 2.96846 0.00003 0.00105 0.00256 0.00362 2.97208 D153 3.14150 -0.00001 0.00005 -0.00039 -0.00034 3.14116 D154 -0.00116 0.00000 -0.00002 0.00006 0.00004 -0.00112 D155 0.00118 0.00000 -0.00002 -0.00017 -0.00019 0.00099 D156 -3.14148 0.00001 -0.00010 0.00028 0.00019 -3.14130 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.039036 0.001800 NO RMS Displacement 0.005425 0.001200 NO Predicted change in Energy=-4.262486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561727 -0.241292 -0.080936 2 6 0 2.187670 0.834801 0.572071 3 6 0 2.394171 -1.196135 -0.691500 4 6 0 3.570210 0.953059 0.615088 5 1 0 1.591513 1.571787 1.099586 6 6 0 3.775102 -1.083201 -0.653422 7 1 0 1.950176 -2.022759 -1.233983 8 6 0 4.391114 -0.004202 0.001431 9 1 0 4.021282 1.786194 1.139960 10 1 0 4.387770 -1.828255 -1.146011 11 7 0 5.800388 0.114455 0.039977 12 6 0 6.412614 1.392522 -0.093749 13 6 0 7.470108 1.765364 0.746542 14 6 0 5.969839 2.294455 -1.070819 15 6 0 8.073143 3.012096 0.605420 16 1 0 7.817364 1.074724 1.505523 17 6 0 6.568006 3.545130 -1.195166 18 1 0 5.158457 2.010948 -1.730545 19 6 0 7.624706 3.911197 -0.361754 20 1 0 8.890077 3.285329 1.264022 21 1 0 6.215542 4.230128 -1.958380 22 1 0 8.093265 4.882780 -0.465793 23 6 0 6.612441 -1.040774 0.216452 24 6 0 7.780919 -1.209123 -0.538753 25 6 0 6.259023 -2.024199 1.150500 26 6 0 8.579303 -2.334613 -0.355977 27 1 0 8.060264 -0.455109 -1.264671 28 6 0 7.054757 -3.154204 1.315623 29 1 0 5.361473 -1.898858 1.744026 30 6 0 8.220701 -3.316085 0.567643 31 1 0 9.479676 -2.449681 -0.949178 32 1 0 6.768117 -3.904533 2.044160 33 1 0 8.841295 -4.193973 0.703458 34 6 0 0.110456 -0.375106 -0.126399 35 6 0 -0.670094 -1.517245 -0.299312 36 6 0 -2.013097 -1.076778 -0.262867 37 1 0 -0.292919 -2.522545 -0.391053 38 6 0 -2.035906 0.309438 -0.067775 39 6 0 -5.581794 -0.539357 -0.256939 40 6 0 -7.714428 -1.251083 -0.571517 41 6 0 -7.767027 0.030187 0.003427 42 1 0 -8.569979 -1.842454 -0.853359 43 6 0 -4.156572 -0.397391 -0.202031 44 6 0 -3.373611 0.749593 -0.028671 45 1 0 -3.746014 1.758320 0.059090 46 6 0 -8.821902 0.885065 0.389100 47 1 0 -8.524291 1.848987 0.793128 48 6 0 -10.183354 0.677787 0.330779 49 6 0 -11.070859 1.696007 0.782694 50 6 0 -10.768168 -0.518777 -0.165637 51 7 0 -11.781131 2.531674 1.153364 52 7 0 -11.224487 -1.500954 -0.574379 53 7 0 -0.727457 0.728000 0.035149 54 1 0 -0.409584 1.681797 -0.003816 55 7 0 -3.316048 -1.500010 -0.358109 56 1 0 -3.631115 -2.455674 -0.358388 57 7 0 -6.439742 0.429714 0.174491 58 1 0 -6.153933 1.271460 0.649006 59 6 0 -6.373599 -1.600660 -0.732858 60 1 0 -6.002709 -2.507609 -1.184357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019810 0.0228890 0.0216212 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.1877302150 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.38D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000003 0.000015 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= 2001 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) = -1561.50193903 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000105580 -0.000025934 -0.000001388 2 6 0.000234655 -0.000002378 -0.000031840 3 6 0.000231015 0.000034620 0.000044388 4 6 -0.000219219 0.000023420 0.000007997 5 1 -0.000033549 -0.000029418 0.000004155 6 6 -0.000229284 -0.000047908 -0.000026141 7 1 -0.000023968 0.000019786 0.000004411 8 6 0.000043298 0.000009109 0.000005212 9 1 0.000029213 -0.000038973 -0.000005183 10 1 0.000027891 0.000040859 0.000014764 11 7 0.000031280 0.000003169 0.000001748 12 6 -0.000037905 -0.000039868 -0.000000419 13 6 0.000120026 0.000149125 0.000006375 14 6 0.000037964 0.000175450 -0.000030676 15 6 -0.000133959 -0.000028164 -0.000098047 16 1 -0.000045279 -0.000010883 -0.000015177 17 6 0.000086095 -0.000092029 0.000129311 18 1 0.000023711 -0.000032148 0.000023190 19 6 -0.000072156 -0.000139221 0.000019611 20 1 0.000008185 -0.000008960 0.000004531 21 1 -0.000013567 0.000006302 0.000012418 22 1 0.000000095 0.000004275 0.000009553 23 6 -0.000029143 0.000037331 -0.000010079 24 6 0.000140264 -0.000122719 0.000007471 25 6 0.000066582 -0.000168440 0.000037506 26 6 -0.000146007 -0.000000907 0.000093133 27 1 -0.000048470 0.000003013 0.000011558 28 6 0.000072395 0.000109367 -0.000117670 29 1 0.000016906 0.000034851 -0.000020285 30 6 -0.000093619 0.000127123 -0.000023971 31 1 0.000007836 0.000011686 -0.000000098 32 1 -0.000012980 -0.000006684 -0.000012566 33 1 0.000003548 -0.000001755 -0.000005893 34 6 0.000020533 0.000211098 -0.000025844 35 6 -0.000149816 0.000059613 0.000042732 36 6 -0.000089504 -0.000464103 -0.000152651 37 1 -0.000016621 0.000017898 0.000016111 38 6 0.000113058 0.000485869 0.000177107 39 6 -0.000001448 0.000241694 0.000080925 40 6 0.000227667 -0.000170640 -0.000141758 41 6 0.000308730 0.000136527 0.000082554 42 1 0.000027017 0.000030096 0.000013782 43 6 0.000034002 -0.000259097 -0.000038674 44 6 0.000113529 -0.000077922 -0.000025015 45 1 0.000031161 -0.000008475 -0.000004482 46 6 -0.000139380 -0.000050157 0.000014432 47 1 -0.000017623 -0.000025539 -0.000002747 48 6 0.000049312 0.000165404 0.000066053 49 6 -0.000208465 0.000233890 0.000100069 50 6 -0.000093977 -0.000254380 -0.000112514 51 7 0.000216880 -0.000254346 -0.000106592 52 7 0.000117908 0.000202927 0.000082329 53 7 -0.000136552 -0.000215609 -0.000186038 54 1 -0.000013839 -0.000101591 0.000086481 55 7 0.000100280 0.000229886 0.000172395 56 1 0.000029634 0.000097478 -0.000091460 57 7 -0.000149369 -0.000237664 -0.000054414 58 1 -0.000032035 -0.000037849 -0.000103045 59 6 -0.000258401 0.000041620 0.000080127 60 1 -0.000018954 0.000010273 -0.000007765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485869 RMS 0.000115057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349660 RMS 0.000058325 Search for a local minimum. Step number 4 out of a maximum of 337 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= -5.30D-06 DEPred=-4.26D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0212D-01 Trust test= 1.24D+00 RLast= 3.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00338 0.01380 0.01386 0.01401 0.01425 Eigenvalues --- 0.01513 0.01763 0.01794 0.01815 0.01857 Eigenvalues --- 0.01864 0.01865 0.01884 0.01888 0.01910 Eigenvalues --- 0.01926 0.01930 0.01961 0.01987 0.02004 Eigenvalues --- 0.02026 0.02032 0.02037 0.02046 0.02058 Eigenvalues --- 0.02068 0.02074 0.02086 0.02088 0.02093 Eigenvalues --- 0.02095 0.02111 0.02118 0.02132 0.02140 Eigenvalues --- 0.02143 0.02144 0.02145 0.02150 0.02157 Eigenvalues --- 0.02171 0.02171 0.02171 0.02179 0.02181 Eigenvalues --- 0.02181 0.02187 0.02190 0.02192 0.02192 Eigenvalues --- 0.02197 0.02205 0.02217 0.02386 0.02395 Eigenvalues --- 0.04905 0.04906 0.04910 0.06174 0.15225 Eigenvalues --- 0.15524 0.15760 0.15885 0.15966 0.15971 Eigenvalues --- 0.15984 0.15990 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16024 Eigenvalues --- 0.16452 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22005 0.22812 0.22910 0.23024 0.23396 Eigenvalues --- 0.23474 0.23477 0.23606 0.23906 0.23978 Eigenvalues --- 0.24493 0.24589 0.24921 0.24993 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25038 0.25425 0.27412 0.35229 Eigenvalues --- 0.35421 0.35469 0.35472 0.35476 0.35486 Eigenvalues --- 0.35538 0.35556 0.35562 0.35597 0.35614 Eigenvalues --- 0.35616 0.35627 0.35643 0.35671 0.36142 Eigenvalues --- 0.36150 0.36292 0.36425 0.37343 0.38072 Eigenvalues --- 0.39861 0.40428 0.40566 0.41203 0.41310 Eigenvalues --- 0.41606 0.41852 0.41907 0.41938 0.41968 Eigenvalues --- 0.42008 0.42080 0.42221 0.42223 0.42264 Eigenvalues --- 0.43305 0.43582 0.44266 0.44808 0.44919 Eigenvalues --- 0.45068 0.45566 0.45758 0.45772 0.46095 Eigenvalues --- 0.46116 0.46120 0.46370 0.46413 0.46567 Eigenvalues --- 0.46673 0.46770 0.46773 0.46778 0.47127 Eigenvalues --- 0.47709 0.47749 0.48443 0.48940 0.50420 Eigenvalues --- 0.50796 0.64170 1.29726 1.35022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.48289065D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51888 -0.39213 -0.27750 0.15075 Iteration 1 RMS(Cart)= 0.00436773 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65653 -0.00002 -0.00023 0.00014 -0.00009 2.65644 R2 2.65739 -0.00002 -0.00006 0.00011 0.00005 2.65743 R3 2.75548 -0.00006 -0.00015 0.00004 -0.00011 2.75537 R4 2.62342 -0.00018 -0.00008 -0.00006 -0.00014 2.62328 R5 2.05000 0.00000 -0.00002 0.00002 0.00000 2.05000 R6 2.61928 -0.00018 -0.00015 -0.00010 -0.00025 2.61903 R7 2.04818 -0.00001 -0.00008 0.00003 -0.00005 2.04813 R8 2.65021 -0.00001 -0.00019 0.00004 -0.00015 2.65006 R9 2.04673 -0.00002 -0.00004 0.00001 -0.00003 2.04670 R10 2.65407 0.00000 -0.00010 0.00007 -0.00004 2.65403 R11 2.04677 -0.00002 -0.00005 0.00002 -0.00003 2.04674 R12 2.67356 -0.00002 0.00004 0.00005 0.00009 2.67365 R13 2.68990 -0.00004 -0.00007 -0.00003 -0.00010 2.68979 R14 2.68921 -0.00003 -0.00007 -0.00004 -0.00011 2.68911 R15 2.64791 -0.00002 -0.00013 0.00010 -0.00002 2.64788 R16 2.64845 -0.00002 -0.00011 0.00008 -0.00003 2.64842 R17 2.63066 -0.00015 -0.00016 -0.00002 -0.00018 2.63048 R18 2.04721 -0.00002 -0.00005 0.00001 -0.00004 2.04717 R19 2.63036 -0.00014 -0.00016 0.00000 -0.00017 2.63019 R20 2.04750 -0.00002 -0.00005 0.00001 -0.00004 2.04747 R21 2.63541 -0.00014 -0.00019 -0.00001 -0.00020 2.63521 R22 2.04911 0.00000 -0.00004 0.00004 0.00001 2.04911 R23 2.63561 -0.00015 -0.00018 -0.00002 -0.00020 2.63540 R24 2.04924 0.00000 -0.00004 0.00004 0.00000 2.04924 R25 2.04784 0.00000 -0.00003 0.00003 0.00000 2.04785 R26 2.64833 -0.00003 -0.00012 0.00009 -0.00003 2.64829 R27 2.64863 -0.00002 -0.00012 0.00010 -0.00002 2.64861 R28 2.63042 -0.00015 -0.00016 -0.00001 -0.00018 2.63025 R29 2.04713 -0.00002 -0.00005 0.00001 -0.00004 2.04709 R30 2.63030 -0.00015 -0.00017 -0.00001 -0.00018 2.63012 R31 2.04718 -0.00002 -0.00005 0.00001 -0.00004 2.04714 R32 2.63544 -0.00014 -0.00018 -0.00002 -0.00020 2.63525 R33 2.04911 0.00000 -0.00004 0.00004 0.00001 2.04912 R34 2.63554 -0.00015 -0.00019 -0.00001 -0.00020 2.63535 R35 2.04922 0.00000 -0.00004 0.00004 0.00000 2.04922 R36 2.04778 0.00000 -0.00003 0.00003 0.00000 2.04778 R37 2.63455 0.00003 -0.00007 0.00024 0.00018 2.63473 R38 2.63550 -0.00017 -0.00012 -0.00023 -0.00035 2.63515 R39 2.67181 -0.00017 -0.00015 -0.00015 -0.00030 2.67151 R40 2.03644 -0.00002 -0.00007 -0.00002 -0.00009 2.03636 R41 2.64574 0.00022 -0.00026 0.00043 0.00017 2.64591 R42 2.59511 -0.00024 -0.00010 -0.00021 -0.00032 2.59479 R43 2.66225 -0.00016 -0.00015 -0.00012 -0.00027 2.66198 R44 2.60332 -0.00026 -0.00014 -0.00026 -0.00040 2.60292 R45 2.70860 -0.00003 -0.00018 0.00003 -0.00015 2.70845 R46 2.57815 -0.00018 -0.00003 -0.00013 -0.00016 2.57799 R47 2.65896 0.00003 -0.00018 0.00023 0.00005 2.65901 R48 2.65571 0.00007 -0.00027 0.00025 -0.00002 2.65569 R49 2.03628 -0.00004 -0.00002 -0.00006 -0.00008 2.03620 R50 2.63619 -0.00027 -0.00015 -0.00019 -0.00035 2.63584 R51 2.66734 0.00008 -0.00009 0.00019 0.00010 2.66744 R52 2.63924 -0.00026 0.00000 -0.00025 -0.00025 2.63900 R53 2.64471 0.00004 -0.00013 0.00023 0.00010 2.64481 R54 2.63656 -0.00019 0.00006 -0.00023 -0.00016 2.63640 R55 2.03873 -0.00002 -0.00004 -0.00001 -0.00005 2.03868 R56 2.05360 -0.00003 -0.00008 0.00000 -0.00008 2.05352 R57 2.60475 -0.00010 -0.00015 0.00012 -0.00003 2.60472 R58 2.69156 -0.00002 0.00007 -0.00005 0.00002 2.69158 R59 2.68594 0.00004 -0.00013 0.00011 -0.00002 2.68592 R60 2.18770 -0.00035 -0.00005 -0.00011 -0.00016 2.18754 R61 2.18749 -0.00025 -0.00002 -0.00008 -0.00010 2.18739 R62 1.90130 -0.00010 -0.00019 -0.00007 -0.00026 1.90105 R63 1.90156 -0.00010 -0.00018 -0.00005 -0.00023 1.90133 R64 1.90421 -0.00009 -0.00015 -0.00004 -0.00019 1.90402 R65 2.03877 -0.00001 -0.00004 0.00001 -0.00004 2.03874 A1 2.04640 -0.00002 -0.00006 -0.00019 -0.00025 2.04615 A2 2.12692 -0.00003 0.00009 0.00011 0.00019 2.12712 A3 2.10986 0.00005 -0.00003 0.00008 0.00005 2.10991 A4 2.12120 0.00003 0.00006 0.00013 0.00018 2.12139 A5 2.09581 -0.00006 0.00034 -0.00013 0.00021 2.09602 A6 2.06502 0.00003 -0.00040 0.00000 -0.00040 2.06462 A7 2.12061 0.00001 0.00002 0.00009 0.00011 2.12072 A8 2.08597 -0.00004 0.00021 -0.00015 0.00006 2.08602 A9 2.07604 0.00002 -0.00025 0.00007 -0.00017 2.07587 A10 2.10741 -0.00001 -0.00001 -0.00001 -0.00002 2.10739 A11 2.08897 0.00005 -0.00015 0.00021 0.00006 2.08904 A12 2.08670 -0.00004 0.00016 -0.00020 -0.00004 2.08666 A13 2.10876 0.00000 0.00000 0.00004 0.00004 2.10880 A14 2.08866 0.00005 -0.00013 0.00021 0.00008 2.08874 A15 2.08567 -0.00005 0.00014 -0.00026 -0.00012 2.08556 A16 2.06199 -0.00001 -0.00001 -0.00006 -0.00007 2.06192 A17 2.11052 0.00001 -0.00001 0.00007 0.00006 2.11058 A18 2.11068 0.00000 0.00002 -0.00002 0.00001 2.11069 A19 2.09575 0.00000 -0.00008 0.00000 -0.00009 2.09566 A20 2.09868 0.00000 -0.00010 -0.00005 -0.00015 2.09853 A21 2.08875 0.00001 0.00019 0.00005 0.00024 2.08899 A22 2.10270 0.00000 0.00002 0.00000 0.00002 2.10272 A23 2.10301 0.00002 0.00002 0.00004 0.00005 2.10306 A24 2.07747 -0.00003 -0.00004 -0.00004 -0.00007 2.07740 A25 2.09952 -0.00001 0.00000 0.00001 0.00000 2.09953 A26 2.08566 -0.00004 0.00014 -0.00020 -0.00006 2.08560 A27 2.09799 0.00005 -0.00014 0.00020 0.00006 2.09805 A28 2.09990 -0.00002 0.00001 -0.00002 -0.00001 2.09989 A29 2.08597 -0.00003 0.00013 -0.00018 -0.00005 2.08592 A30 2.09732 0.00005 -0.00013 0.00019 0.00006 2.09738 A31 2.10412 0.00001 0.00003 0.00001 0.00004 2.10416 A32 2.08341 -0.00001 -0.00005 -0.00001 -0.00006 2.08335 A33 2.09558 0.00000 0.00001 0.00001 0.00002 2.09561 A34 2.10371 0.00002 0.00002 0.00003 0.00005 2.10376 A35 2.08377 -0.00002 -0.00003 -0.00004 -0.00007 2.08370 A36 2.09558 0.00000 0.00001 0.00001 0.00002 2.09560 A37 2.08154 0.00002 -0.00002 0.00001 -0.00001 2.08153 A38 2.10083 -0.00001 0.00001 0.00000 0.00000 2.10084 A39 2.10081 -0.00001 0.00001 -0.00001 0.00001 2.10082 A40 2.10188 0.00001 0.00007 0.00002 0.00010 2.10198 A41 2.10406 0.00001 -0.00003 0.00001 -0.00002 2.10403 A42 2.07724 -0.00003 -0.00004 -0.00003 -0.00007 2.07717 A43 2.09971 -0.00001 0.00000 0.00000 -0.00001 2.09970 A44 2.08575 -0.00004 0.00014 -0.00020 -0.00006 2.08569 A45 2.09772 0.00005 -0.00013 0.00020 0.00007 2.09779 A46 2.09964 -0.00002 0.00001 -0.00001 0.00000 2.09964 A47 2.08616 -0.00003 0.00012 -0.00017 -0.00005 2.08611 A48 2.09739 0.00005 -0.00014 0.00018 0.00004 2.09744 A49 2.10425 0.00002 0.00003 0.00002 0.00005 2.10430 A50 2.08315 -0.00001 -0.00005 -0.00002 -0.00007 2.08307 A51 2.09570 0.00000 0.00001 0.00001 0.00002 2.09572 A52 2.10429 0.00002 0.00002 0.00002 0.00004 2.10433 A53 2.08326 -0.00002 -0.00003 -0.00003 -0.00006 2.08320 A54 2.09553 0.00000 0.00001 0.00002 0.00002 2.09555 A55 2.08113 0.00002 -0.00002 0.00001 -0.00001 2.08111 A56 2.10120 -0.00001 0.00002 -0.00001 0.00000 2.10120 A57 2.10086 -0.00001 0.00001 0.00000 0.00001 2.10087 A58 2.26048 0.00002 -0.00008 0.00006 -0.00002 2.26046 A59 2.11973 -0.00002 0.00003 0.00021 0.00024 2.11997 A60 1.90284 0.00000 0.00005 -0.00028 -0.00022 1.90261 A61 1.84772 0.00000 -0.00013 0.00022 0.00009 1.84781 A62 2.18811 0.00001 0.00024 -0.00004 0.00020 2.18831 A63 2.24628 -0.00001 -0.00009 -0.00017 -0.00026 2.24603 A64 1.90447 -0.00006 0.00013 -0.00020 -0.00007 1.90441 A65 2.50385 0.00008 -0.00011 0.00026 0.00015 2.50400 A66 1.87481 -0.00002 -0.00001 -0.00006 -0.00007 1.87474 A67 1.90570 -0.00007 0.00014 -0.00022 -0.00008 1.90562 A68 1.87105 -0.00002 -0.00002 -0.00009 -0.00010 1.87095 A69 2.50624 0.00009 -0.00012 0.00031 0.00019 2.50643 A70 2.14460 0.00006 0.00002 0.00030 0.00032 2.14493 A71 2.27473 -0.00002 -0.00004 -0.00003 -0.00007 2.27466 A72 1.86381 -0.00004 0.00001 -0.00026 -0.00025 1.86356 A73 2.18664 0.00000 0.00010 0.00005 0.00015 2.18679 A74 1.88784 -0.00002 0.00006 -0.00008 -0.00002 1.88782 A75 2.20851 0.00002 -0.00016 0.00005 -0.00011 2.20840 A76 2.33497 0.00001 -0.00011 0.00015 0.00004 2.33501 A77 1.84975 -0.00001 0.00001 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0.00017 0.03959 D9 -2.72110 0.00001 -0.00346 -0.00053 -0.00398 -2.72509 D10 0.40047 -0.00001 -0.00321 -0.00117 -0.00438 0.39609 D11 0.41699 0.00001 -0.00359 -0.00058 -0.00418 0.41281 D12 -2.74462 -0.00001 -0.00335 -0.00123 -0.00458 -2.74920 D13 0.00184 0.00000 0.00027 -0.00017 0.00010 0.00194 D14 -3.12482 0.00001 0.00011 0.00004 0.00014 -3.12468 D15 3.09192 -0.00001 0.00012 -0.00022 -0.00010 3.09182 D16 -0.03475 0.00000 -0.00005 0.00000 -0.00005 -0.03480 D17 0.00058 0.00001 0.00050 -0.00027 0.00023 0.00081 D18 -3.12622 0.00001 0.00028 -0.00020 0.00009 -3.12613 D19 3.10561 0.00000 -0.00003 0.00010 0.00008 3.10569 D20 -0.02118 0.00000 -0.00024 0.00018 -0.00006 -0.02124 D21 -0.00191 0.00000 -0.00008 0.00003 -0.00005 -0.00196 D22 3.13871 0.00000 -0.00001 0.00005 0.00005 3.13875 D23 3.12478 -0.00001 0.00009 -0.00018 -0.00009 3.12468 D24 -0.01780 -0.00001 0.00016 -0.00016 0.00000 -0.01779 D25 0.00072 0.00000 -0.00030 0.00019 -0.00011 0.00061 D26 -3.13989 0.00000 -0.00037 0.00017 -0.00021 -3.14010 D27 3.12754 0.00000 -0.00009 0.00012 0.00003 3.12757 D28 -0.01308 0.00000 -0.00016 0.00010 -0.00006 -0.01314 D29 -0.67930 0.00000 -0.00118 -0.00004 -0.00122 -0.68052 D30 2.45895 0.00000 -0.00104 -0.00002 -0.00106 2.45788 D31 2.46129 0.00000 -0.00111 -0.00002 -0.00112 2.46016 D32 -0.68365 0.00000 -0.00097 0.00000 -0.00096 -0.68462 D33 2.37317 0.00000 0.00012 0.00072 0.00084 2.37402 D34 -0.77246 0.00000 0.00029 0.00059 0.00088 -0.77158 D35 -0.76509 0.00000 -0.00002 0.00070 0.00068 -0.76441 D36 2.37246 0.00000 0.00015 0.00057 0.00072 2.37318 D37 2.40276 0.00000 0.00012 0.00061 0.00073 2.40349 D38 -0.74289 0.00000 0.00017 0.00063 0.00079 -0.74210 D39 -0.74217 0.00000 0.00026 0.00063 0.00089 -0.74128 D40 2.39536 0.00000 0.00031 0.00065 0.00095 2.39632 D41 3.13262 0.00000 0.00002 0.00004 0.00006 3.13268 D42 -0.00576 -0.00001 0.00011 -0.00020 -0.00009 -0.00585 D43 -0.00499 0.00000 -0.00015 0.00017 0.00003 -0.00496 D44 3.13981 0.00000 -0.00006 -0.00007 -0.00012 3.13969 D45 3.13756 0.00000 -0.00025 0.00017 -0.00009 3.13747 D46 -0.00533 -0.00001 -0.00011 -0.00011 -0.00021 -0.00555 D47 -0.00802 0.00000 -0.00009 0.00004 -0.00005 -0.00807 D48 3.13227 -0.00001 0.00006 -0.00024 -0.00018 3.13210 D49 0.01260 0.00000 0.00025 -0.00023 0.00002 0.01262 D50 3.14119 0.00000 -0.00002 0.00008 0.00005 3.14124 D51 -3.13222 0.00001 0.00016 0.00001 0.00017 -3.13205 D52 -0.00363 0.00001 -0.00011 0.00031 0.00020 -0.00343 D53 0.01360 0.00000 0.00022 -0.00019 0.00003 0.01364 D54 3.13835 0.00001 0.00004 0.00009 0.00013 3.13848 D55 -3.12668 0.00001 0.00007 0.00008 0.00016 -3.12653 D56 -0.00194 0.00001 -0.00011 0.00037 0.00025 -0.00168 D57 -0.00707 0.00000 -0.00012 0.00007 -0.00004 -0.00712 D58 3.13645 0.00000 -0.00015 0.00011 -0.00003 3.13642 D59 -3.13557 0.00000 0.00016 -0.00023 -0.00007 -3.13564 D60 0.00795 0.00000 0.00013 -0.00019 -0.00006 0.00789 D61 -0.00601 0.00000 -0.00012 0.00014 0.00002 -0.00600 D62 3.13365 0.00000 -0.00009 0.00010 0.00001 3.13366 D63 -3.13065 0.00000 0.00007 -0.00015 -0.00008 -3.13073 D64 0.00902 0.00000 0.00010 -0.00019 -0.00009 0.00893 D65 3.13207 0.00000 -0.00006 0.00010 0.00004 3.13211 D66 -0.00663 -0.00001 0.00005 -0.00018 -0.00013 -0.00675 D67 -0.00553 0.00000 -0.00010 0.00008 -0.00002 -0.00555 D68 3.13896 -0.00001 0.00001 -0.00020 -0.00019 3.13877 D69 3.13783 0.00000 -0.00019 0.00011 -0.00008 3.13774 D70 -0.00400 0.00000 -0.00007 -0.00015 -0.00021 -0.00422 D71 -0.00776 0.00000 -0.00014 0.00012 -0.00002 -0.00779 D72 3.13359 -0.00001 -0.00002 -0.00013 -0.00015 3.13344 D73 0.01320 0.00000 0.00024 -0.00021 0.00004 0.01324 D74 3.14075 0.00000 -0.00001 0.00008 0.00008 3.14082 D75 -3.13131 0.00001 0.00013 0.00008 0.00021 -3.13110 D76 -0.00376 0.00001 -0.00012 0.00037 0.00025 -0.00352 D77 0.01359 0.00000 0.00026 -0.00021 0.00005 0.01364 D78 3.13933 0.00001 0.00001 0.00010 0.00011 3.13945 D79 -3.12777 0.00001 0.00014 0.00004 0.00018 -3.12758 D80 -0.00202 0.00001 -0.00011 0.00035 0.00025 -0.00178 D81 -0.00743 0.00000 -0.00013 0.00012 -0.00001 -0.00744 D82 3.13528 0.00000 -0.00013 0.00012 -0.00002 3.13526 D83 -3.13487 0.00000 0.00012 -0.00017 -0.00005 -3.13492 D84 0.00784 0.00000 0.00012 -0.00018 -0.00005 0.00778 D85 -0.00595 0.00000 -0.00012 0.00009 -0.00003 -0.00599 D86 3.13453 0.00000 -0.00012 0.00009 -0.00003 3.13450 D87 -3.13159 0.00000 0.00013 -0.00022 -0.00010 -3.13168 D88 0.00889 0.00000 0.00013 -0.00022 -0.00009 0.00880 D89 3.14142 -0.00002 -0.00006 -0.00020 -0.00027 3.14116 D90 0.04592 -0.00001 -0.00051 -0.00049 -0.00100 0.04492 D91 0.01790 0.00000 -0.00028 0.00037 0.00009 0.01798 D92 -3.07761 0.00001 -0.00073 0.00008 -0.00065 -3.07826 D93 3.13059 0.00002 0.00045 0.00024 0.00069 3.13128 D94 0.23347 -0.00002 -0.00339 -0.00257 -0.00596 0.22750 D95 -0.02734 0.00000 0.00065 -0.00028 0.00037 -0.02697 D96 -2.92446 -0.00004 -0.00319 -0.00309 -0.00629 -2.93075 D97 -0.00230 -0.00001 -0.00018 -0.00034 -0.00051 -0.00281 D98 3.12643 0.00001 0.00111 0.00009 0.00121 3.12763 D99 3.09113 -0.00002 0.00030 -0.00003 0.00027 3.09140 D100 -0.06333 0.00000 0.00159 0.00040 0.00199 -0.06133 D101 -3.13966 0.00000 0.00038 0.00004 0.00041 -3.13924 D102 -0.01419 0.00001 0.00057 0.00018 0.00075 -0.01344 D103 0.00997 -0.00001 -0.00043 -0.00024 -0.00066 0.00930 D104 3.13543 0.00000 -0.00023 -0.00010 -0.00033 3.13510 D105 3.13689 -0.00001 -0.00079 -0.00029 -0.00108 3.13580 D106 0.18810 -0.00004 -0.00316 -0.00301 -0.00617 0.18193 D107 -0.01745 0.00001 0.00049 0.00013 0.00062 -0.01682 D108 -2.96623 -0.00003 -0.00188 -0.00259 -0.00446 -2.97070 D109 0.00134 0.00001 0.00020 0.00024 0.00043 0.00178 D110 -3.08519 0.00001 -0.00103 -0.00040 -0.00144 -3.08662 D111 -3.11429 0.00000 -0.00012 0.00003 -0.00009 -3.11438 D112 0.08237 0.00000 -0.00135 -0.00062 -0.00196 0.08040 D113 0.02528 -0.00001 -0.00075 0.00007 -0.00068 0.02460 D114 2.91606 0.00003 0.00330 0.00294 0.00624 2.92230 D115 3.14121 0.00001 -0.00043 0.00028 -0.00016 3.14105 D116 -0.25120 0.00004 0.00362 0.00315 0.00677 -0.24444 D117 -0.28329 0.00003 0.00590 0.00391 0.00981 -0.27348 D118 2.88281 0.00004 0.00553 0.00388 0.00941 2.89222 D119 2.84748 0.00003 0.00611 0.00415 0.01027 2.85775 D120 -0.26961 0.00004 0.00574 0.00413 0.00987 -0.25974 D121 3.14006 0.00001 -0.00007 0.00061 0.00054 3.14060 D122 -0.11604 0.00003 0.00259 0.00237 0.00496 -0.11108 D123 0.00709 0.00001 -0.00024 0.00042 0.00017 0.00726 D124 3.03417 0.00003 0.00242 0.00218 0.00460 3.03877 D125 -3.13744 0.00000 -0.00016 0.00019 0.00003 -3.13741 D126 -0.03931 -0.00001 0.00074 0.00010 0.00084 -0.03846 D127 -0.00534 0.00000 0.00003 0.00041 0.00043 -0.00491 D128 3.09279 0.00000 0.00093 0.00031 0.00124 3.09404 D129 0.01894 -0.00001 -0.00012 -0.00037 -0.00050 0.01844 D130 -3.11892 0.00000 -0.00047 0.00015 -0.00033 -3.11925 D131 3.14036 0.00001 0.00002 0.00076 0.00078 3.14114 D132 0.00250 0.00002 -0.00033 0.00128 0.00095 0.00345 D133 0.00171 -0.00001 0.00020 -0.00107 -0.00087 0.00084 D134 -3.09614 -0.00001 -0.00073 -0.00098 -0.00171 -3.09786 D135 3.12280 0.00000 0.00034 0.00009 0.00043 3.12324 D136 0.02496 0.00001 -0.00059 0.00017 -0.00041 0.02454 D137 -3.11565 0.00000 -0.00105 -0.00015 -0.00120 -3.11685 D138 0.02737 0.00000 -0.00109 -0.00045 -0.00154 0.02583 D139 0.02178 -0.00001 -0.00066 -0.00073 -0.00139 0.02040 D140 -3.11838 -0.00002 -0.00070 -0.00103 -0.00173 -3.12011 D141 -0.00603 -0.00002 0.00036 -0.00106 -0.00070 -0.00673 D142 -3.03289 -0.00004 -0.00234 -0.00284 -0.00519 -3.03808 D143 3.13869 -0.00001 0.00007 -0.00063 -0.00056 3.13813 D144 0.11182 -0.00003 -0.00264 -0.00241 -0.00504 0.10678 D145 -3.13148 0.00000 -0.00023 -0.00018 -0.00041 -3.13189 D146 -0.04296 0.00000 0.00094 0.00043 0.00136 -0.04160 D147 -0.01208 0.00000 0.00011 -0.00015 -0.00005 -0.01212 D148 3.07645 -0.00001 0.00127 0.00045 0.00172 3.07817 D149 3.14040 -0.00001 -0.00007 0.00003 -0.00004 3.14036 D150 -0.18937 0.00003 0.00217 0.00268 0.00485 -0.18452 D151 0.01866 0.00000 -0.00037 0.00001 -0.00036 0.01830 D152 2.97208 0.00004 0.00187 0.00265 0.00452 2.97660 D153 3.14116 0.00001 -0.00003 0.00039 0.00036 3.14152 D154 -0.00112 0.00000 0.00006 0.00009 0.00015 -0.00098 D155 0.00099 0.00000 -0.00008 0.00010 0.00002 0.00101 D156 -3.14130 0.00000 0.00001 -0.00021 -0.00020 -3.14149 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.027130 0.001800 NO RMS Displacement 0.004368 0.001200 NO Predicted change in Energy=-2.219954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561761 -0.240560 -0.082276 2 6 0 2.187840 0.834646 0.571957 3 6 0 2.394366 -1.194788 -0.693641 4 6 0 3.570304 0.952745 0.615432 5 1 0 1.591979 1.571202 1.100406 6 6 0 3.775168 -1.081967 -0.655310 7 1 0 1.950566 -2.020827 -1.237123 8 6 0 4.391209 -0.003814 0.000865 9 1 0 4.021368 1.785169 1.141401 10 1 0 4.387912 -1.826474 -1.148593 11 7 0 5.800540 0.114572 0.039865 12 6 0 6.412922 1.392520 -0.093687 13 6 0 7.470852 1.764895 0.746241 14 6 0 5.969912 2.294929 -1.070186 15 6 0 8.073956 3.011509 0.605322 16 1 0 7.818225 1.073944 1.504856 17 6 0 6.568207 3.545475 -1.194224 18 1 0 5.158309 2.011750 -1.729747 19 6 0 7.625248 3.911021 -0.361194 20 1 0 8.891266 3.284298 1.263649 21 1 0 6.215427 4.230857 -1.956949 22 1 0 8.093900 4.882583 -0.465031 23 6 0 6.612113 -1.040913 0.216425 24 6 0 7.781255 -1.209239 -0.537725 25 6 0 6.257529 -2.024793 1.149534 26 6 0 8.579020 -2.335029 -0.354798 27 1 0 8.061420 -0.454975 -1.263038 28 6 0 7.052702 -3.155071 1.314690 29 1 0 5.359541 -1.899436 1.742360 30 6 0 8.219240 -3.316868 0.567815 31 1 0 9.479958 -2.449980 -0.947167 32 1 0 6.765039 -3.905770 2.042444 33 1 0 8.839426 -4.195034 0.703707 34 6 0 0.110555 -0.374336 -0.128056 35 6 0 -0.669910 -1.515774 -0.306635 36 6 0 -2.012870 -1.075936 -0.267263 37 1 0 -0.292767 -2.520459 -0.404506 38 6 0 -2.035902 0.309219 -0.064169 39 6 0 -5.581633 -0.539930 -0.254456 40 6 0 -7.714100 -1.253633 -0.565623 41 6 0 -7.766981 0.029812 0.004403 42 1 0 -8.569402 -1.846753 -0.844367 43 6 0 -4.156492 -0.397618 -0.200419 44 6 0 -3.373595 0.748634 -0.021599 45 1 0 -3.745794 1.756749 0.073446 46 6 0 -8.822044 0.885757 0.387376 47 1 0 -8.524731 1.850895 0.788602 48 6 0 -10.183467 0.678386 0.329126 49 6 0 -11.071134 1.698026 0.777552 50 6 0 -10.768106 -0.519564 -0.164108 51 7 0 -11.781273 2.534925 1.145426 52 7 0 -11.223422 -1.503226 -0.570232 53 7 0 -0.727631 0.727394 0.039760 54 1 0 -0.410202 1.681559 0.011049 55 7 0 -3.315671 -1.498943 -0.363126 56 1 0 -3.630173 -2.454626 -0.372076 57 7 0 -6.439875 0.430548 0.172939 58 1 0 -6.154502 1.276344 0.640245 59 6 0 -6.373363 -1.603560 -0.725357 60 1 0 -6.002804 -2.512992 -1.172061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019930 0.0228904 0.0216213 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.2872058999 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.37D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000005 0.000010 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= 2001 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. Restarting incremental Fock formation. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1561.50194257 A.U. after 50 cycles NFock= 50 Conv=0.68D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000090562 -0.000050834 -0.000002557 2 6 0.000176599 0.000035796 0.000023366 3 6 0.000142835 0.000024857 -0.000002990 4 6 -0.000167156 0.000034272 0.000014217 5 1 -0.000039984 -0.000024020 0.000000496 6 6 -0.000143102 -0.000042492 -0.000019987 7 1 -0.000034609 0.000008109 0.000001474 8 6 0.000071423 -0.000002912 -0.000001396 9 1 0.000029319 -0.000022367 -0.000001316 10 1 0.000027257 0.000024855 0.000008115 11 7 -0.000011045 0.000000836 -0.000009249 12 6 -0.000024450 -0.000041838 0.000006055 13 6 0.000084026 0.000090182 0.000027826 14 6 0.000009588 0.000104458 -0.000032804 15 6 -0.000059931 -0.000022290 -0.000032669 16 1 -0.000032424 -0.000016514 -0.000006849 17 6 0.000036875 -0.000040068 0.000061791 18 1 0.000008870 -0.000026463 0.000016540 19 6 -0.000031076 -0.000053508 0.000007223 20 1 0.000006502 -0.000003720 0.000005277 21 1 -0.000007780 0.000008015 0.000009163 22 1 -0.000000040 0.000004010 0.000009126 23 6 -0.000023986 0.000036800 -0.000005812 24 6 0.000093975 -0.000067868 -0.000016062 25 6 0.000028162 -0.000103603 0.000038575 26 6 -0.000065000 0.000007231 0.000034459 27 1 -0.000034885 0.000011284 0.000005543 28 6 0.000030666 0.000049074 -0.000053493 29 1 0.000004232 0.000027209 -0.000014879 30 6 -0.000038289 0.000049508 -0.000011677 31 1 0.000006994 0.000005838 -0.000001516 32 1 -0.000007057 -0.000007842 -0.000008727 33 1 0.000002976 -0.000001629 -0.000005905 34 6 0.000047993 0.000140829 0.000023156 35 6 -0.000115712 0.000033445 -0.000020529 36 6 -0.000063157 -0.000409232 -0.000074613 37 1 0.000009085 -0.000000090 0.000010955 38 6 0.000071293 0.000416609 0.000126391 39 6 0.000048243 0.000228109 0.000058792 40 6 0.000154338 -0.000202134 -0.000040296 41 6 0.000188002 0.000212878 0.000000244 42 1 -0.000001587 0.000018463 0.000021619 43 6 0.000000902 -0.000222955 -0.000075282 44 6 0.000093610 -0.000027021 0.000007029 45 1 0.000005173 0.000003544 -0.000005724 46 6 -0.000084703 -0.000081727 -0.000044630 47 1 0.000007822 -0.000004763 0.000008461 48 6 -0.000024518 0.000163338 0.000060353 49 6 -0.000062940 0.000094211 0.000052915 50 6 0.000008393 -0.000174119 -0.000067665 51 7 0.000088807 -0.000116408 -0.000048661 52 7 0.000038699 0.000102546 0.000035938 53 7 -0.000139753 -0.000169785 -0.000147967 54 1 0.000019478 -0.000025693 0.000034677 55 7 0.000095635 0.000208045 0.000163103 56 1 -0.000001225 0.000027797 -0.000077968 57 7 -0.000130405 -0.000213904 0.000023795 58 1 -0.000000627 -0.000001145 -0.000033786 59 6 -0.000206025 -0.000002736 -0.000012569 60 1 0.000004258 0.000007533 -0.000019099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416609 RMS 0.000085150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232063 RMS 0.000037256 Search for a local minimum. Step number 5 out of a maximum of 337 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= -3.54D-06 DEPred=-2.22D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.8959D-02 Trust test= 1.59D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00252 0.01383 0.01386 0.01411 0.01425 Eigenvalues --- 0.01514 0.01756 0.01794 0.01810 0.01855 Eigenvalues --- 0.01864 0.01865 0.01884 0.01888 0.01912 Eigenvalues --- 0.01926 0.01930 0.01954 0.01986 0.02005 Eigenvalues --- 0.02026 0.02029 0.02041 0.02045 0.02048 Eigenvalues --- 0.02062 0.02073 0.02086 0.02088 0.02095 Eigenvalues --- 0.02107 0.02112 0.02116 0.02132 0.02133 Eigenvalues --- 0.02143 0.02144 0.02150 0.02153 0.02159 Eigenvalues --- 0.02171 0.02171 0.02172 0.02179 0.02181 Eigenvalues --- 0.02181 0.02187 0.02190 0.02192 0.02192 Eigenvalues --- 0.02194 0.02201 0.02365 0.02386 0.02514 Eigenvalues --- 0.04905 0.04906 0.04928 0.06295 0.15299 Eigenvalues --- 0.15555 0.15810 0.15911 0.15969 0.15973 Eigenvalues --- 0.15982 0.15991 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16040 Eigenvalues --- 0.16360 0.21999 0.21999 0.22000 0.22001 Eigenvalues --- 0.22002 0.22808 0.22915 0.23034 0.23395 Eigenvalues --- 0.23475 0.23478 0.23618 0.23912 0.23999 Eigenvalues --- 0.24491 0.24545 0.24912 0.24994 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25021 0.25060 0.25238 0.27765 0.35238 Eigenvalues --- 0.35422 0.35469 0.35472 0.35476 0.35488 Eigenvalues --- 0.35542 0.35556 0.35563 0.35597 0.35614 Eigenvalues --- 0.35616 0.35627 0.35643 0.35674 0.36142 Eigenvalues --- 0.36155 0.36299 0.36434 0.37353 0.38057 Eigenvalues --- 0.39864 0.40438 0.40572 0.41206 0.41334 Eigenvalues --- 0.41682 0.41862 0.41913 0.41938 0.41970 Eigenvalues --- 0.41987 0.42017 0.42221 0.42222 0.42280 Eigenvalues --- 0.43316 0.43583 0.44407 0.44806 0.44923 Eigenvalues --- 0.45109 0.45558 0.45758 0.45772 0.46014 Eigenvalues --- 0.46116 0.46126 0.46382 0.46415 0.46576 Eigenvalues --- 0.46674 0.46770 0.46775 0.46798 0.47127 Eigenvalues --- 0.47344 0.48147 0.48705 0.49539 0.49815 Eigenvalues --- 0.50824 0.52804 1.29728 1.30441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.78474071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36942 -0.09328 -0.44235 0.08206 0.08415 Iteration 1 RMS(Cart)= 0.00375230 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65644 0.00003 -0.00013 0.00016 0.00003 2.65647 R2 2.65743 0.00000 -0.00004 0.00007 0.00004 2.65747 R3 2.75537 -0.00005 -0.00014 -0.00005 -0.00018 2.75518 R4 2.62328 -0.00011 -0.00020 -0.00002 -0.00022 2.62306 R5 2.05000 0.00001 -0.00001 0.00003 0.00002 2.05002 R6 2.61903 -0.00009 -0.00025 0.00000 -0.00025 2.61879 R7 2.04813 0.00001 -0.00005 0.00005 0.00000 2.04813 R8 2.65006 0.00003 -0.00012 0.00012 0.00000 2.65006 R9 2.04670 -0.00001 -0.00004 0.00002 -0.00002 2.04668 R10 2.65403 0.00002 -0.00006 0.00010 0.00004 2.65407 R11 2.04674 -0.00001 -0.00004 0.00003 -0.00002 2.04672 R12 2.67365 -0.00002 0.00001 0.00002 0.00002 2.67367 R13 2.68979 -0.00001 -0.00009 0.00002 -0.00007 2.68972 R14 2.68911 -0.00001 -0.00008 0.00002 -0.00006 2.68905 R15 2.64788 0.00002 -0.00007 0.00012 0.00005 2.64793 R16 2.64842 0.00001 -0.00007 0.00010 0.00003 2.64844 R17 2.63048 -0.00007 -0.00022 0.00006 -0.00017 2.63031 R18 2.04717 -0.00001 -0.00005 0.00002 -0.00003 2.04714 R19 2.63019 -0.00006 -0.00021 0.00007 -0.00014 2.63005 R20 2.04747 -0.00001 -0.00004 0.00002 -0.00003 2.04744 R21 2.63521 -0.00005 -0.00023 0.00010 -0.00013 2.63508 R22 2.04911 0.00000 -0.00001 0.00002 0.00001 2.04913 R23 2.63540 -0.00006 -0.00024 0.00008 -0.00015 2.63525 R24 2.04924 0.00000 -0.00001 0.00002 0.00001 2.04926 R25 2.04785 0.00000 -0.00001 0.00001 0.00001 2.04785 R26 2.64829 0.00001 -0.00007 0.00011 0.00003 2.64833 R27 2.64861 0.00001 -0.00007 0.00011 0.00004 2.64865 R28 2.63025 -0.00007 -0.00022 0.00006 -0.00016 2.63009 R29 2.04709 -0.00001 -0.00005 0.00002 -0.00003 2.04707 R30 2.63012 -0.00006 -0.00022 0.00007 -0.00015 2.62997 R31 2.04714 -0.00001 -0.00004 0.00002 -0.00003 2.04711 R32 2.63525 -0.00005 -0.00023 0.00009 -0.00014 2.63510 R33 2.04912 0.00000 -0.00001 0.00002 0.00001 2.04913 R34 2.63535 -0.00005 -0.00024 0.00009 -0.00015 2.63520 R35 2.04922 0.00000 -0.00001 0.00002 0.00001 2.04923 R36 2.04778 0.00000 -0.00001 0.00001 0.00001 2.04779 R37 2.63473 0.00004 0.00003 0.00017 0.00019 2.63492 R38 2.63515 -0.00009 -0.00027 -0.00007 -0.00034 2.63481 R39 2.67151 -0.00010 -0.00024 -0.00008 -0.00032 2.67119 R40 2.03636 0.00000 -0.00007 0.00005 -0.00002 2.03633 R41 2.64591 0.00023 0.00012 0.00047 0.00060 2.64650 R42 2.59479 -0.00017 -0.00028 -0.00017 -0.00045 2.59434 R43 2.66198 -0.00010 -0.00023 -0.00006 -0.00030 2.66168 R44 2.60292 -0.00018 -0.00033 -0.00018 -0.00051 2.60241 R45 2.70845 -0.00003 -0.00012 -0.00006 -0.00018 2.70827 R46 2.57799 -0.00011 -0.00018 -0.00006 -0.00024 2.57775 R47 2.65901 0.00009 -0.00005 0.00031 0.00026 2.65927 R48 2.65569 0.00011 -0.00002 0.00023 0.00021 2.65590 R49 2.03620 -0.00002 -0.00010 0.00006 -0.00004 2.03616 R50 2.63584 -0.00016 -0.00033 -0.00009 -0.00042 2.63542 R51 2.66744 0.00002 0.00011 -0.00011 -0.00001 2.66743 R52 2.63900 -0.00018 -0.00026 -0.00016 -0.00042 2.63858 R53 2.64481 0.00006 -0.00001 0.00019 0.00018 2.64499 R54 2.63640 -0.00013 -0.00018 -0.00013 -0.00031 2.63609 R55 2.03868 0.00000 -0.00005 0.00004 -0.00001 2.03868 R56 2.05352 0.00000 -0.00009 0.00008 0.00000 2.05352 R57 2.60472 -0.00006 -0.00009 -0.00004 -0.00013 2.60459 R58 2.69158 -0.00003 0.00002 -0.00007 -0.00005 2.69153 R59 2.68592 0.00005 -0.00003 0.00012 0.00009 2.68601 R60 2.18754 -0.00015 -0.00015 0.00001 -0.00014 2.18740 R61 2.18739 -0.00012 -0.00010 0.00000 -0.00010 2.18729 R62 1.90105 -0.00002 -0.00021 0.00008 -0.00013 1.90092 R63 1.90133 -0.00003 -0.00020 0.00007 -0.00013 1.90120 R64 1.90402 -0.00002 -0.00017 0.00008 -0.00009 1.90393 R65 2.03874 0.00000 -0.00004 0.00004 0.00000 2.03874 A1 2.04615 0.00000 -0.00011 -0.00003 -0.00013 2.04602 A2 2.12712 -0.00002 0.00003 0.00005 0.00008 2.12720 A3 2.10991 0.00002 0.00008 -0.00002 0.00006 2.10997 A4 2.12139 0.00001 0.00010 0.00001 0.00012 2.12150 A5 2.09602 -0.00005 0.00004 -0.00013 -0.00009 2.09593 A6 2.06462 0.00004 -0.00016 0.00012 -0.00003 2.06458 A7 2.12072 0.00000 0.00005 0.00002 0.00006 2.12078 A8 2.08602 -0.00004 0.00001 -0.00015 -0.00015 2.08587 A9 2.07587 0.00003 -0.00006 0.00015 0.00008 2.07595 A10 2.10739 -0.00001 -0.00003 0.00000 -0.00003 2.10736 A11 2.08904 0.00004 0.00007 0.00014 0.00021 2.08924 A12 2.08666 -0.00003 -0.00004 -0.00014 -0.00018 2.08648 A13 2.10880 0.00000 0.00001 0.00001 0.00002 2.10882 A14 2.08874 0.00004 0.00008 0.00014 0.00021 2.08895 A15 2.08556 -0.00004 -0.00009 -0.00015 -0.00024 2.08532 A16 2.06192 0.00000 -0.00002 -0.00002 -0.00004 2.06189 A17 2.11058 0.00000 0.00001 0.00001 0.00001 2.11059 A18 2.11069 0.00001 0.00002 0.00001 0.00002 2.11071 A19 2.09566 -0.00001 -0.00007 0.00000 -0.00008 2.09559 A20 2.09853 0.00001 -0.00007 0.00002 -0.00005 2.09848 A21 2.08899 0.00000 0.00014 -0.00001 0.00013 2.08911 A22 2.10272 0.00000 0.00001 0.00001 0.00002 2.10274 A23 2.10306 0.00001 0.00003 0.00001 0.00004 2.10310 A24 2.07740 -0.00001 -0.00004 -0.00001 -0.00006 2.07734 A25 2.09953 -0.00001 -0.00001 0.00001 -0.00001 2.09952 A26 2.08560 -0.00003 -0.00005 -0.00014 -0.00019 2.08541 A27 2.09805 0.00004 0.00007 0.00013 0.00020 2.09825 A28 2.09989 -0.00001 -0.00002 0.00000 -0.00002 2.09986 A29 2.08592 -0.00003 -0.00005 -0.00012 -0.00017 2.08576 A30 2.09738 0.00004 0.00007 0.00012 0.00019 2.09757 A31 2.10416 0.00001 0.00003 -0.00001 0.00003 2.10418 A32 2.08335 0.00000 -0.00005 0.00001 -0.00004 2.08331 A33 2.09561 0.00000 0.00002 -0.00001 0.00001 2.09562 A34 2.10376 0.00001 0.00004 0.00001 0.00004 2.10380 A35 2.08370 -0.00001 -0.00005 0.00000 -0.00005 2.08365 A36 2.09560 0.00000 0.00002 -0.00001 0.00001 2.09561 A37 2.08153 0.00001 0.00001 0.00000 0.00002 2.08154 A38 2.10084 -0.00001 -0.00001 0.00000 0.00000 2.10083 A39 2.10082 -0.00001 -0.00001 -0.00001 -0.00001 2.10081 A40 2.10198 0.00000 0.00006 -0.00002 0.00004 2.10202 A41 2.10403 0.00001 -0.00001 0.00004 0.00002 2.10406 A42 2.07717 -0.00001 -0.00005 -0.00001 -0.00006 2.07711 A43 2.09970 -0.00001 -0.00002 0.00001 -0.00001 2.09969 A44 2.08569 -0.00003 -0.00005 -0.00014 -0.00019 2.08550 A45 2.09779 0.00004 0.00008 0.00013 0.00020 2.09799 A46 2.09964 -0.00001 -0.00001 0.00000 -0.00002 2.09962 A47 2.08611 -0.00003 -0.00005 -0.00012 -0.00016 2.08595 A48 2.09744 0.00004 0.00006 0.00012 0.00018 2.09761 A49 2.10430 0.00001 0.00004 0.00000 0.00003 2.10434 A50 2.08307 0.00000 -0.00005 0.00001 -0.00004 2.08303 A51 2.09572 0.00000 0.00001 -0.00001 0.00001 2.09573 A52 2.10433 0.00001 0.00003 0.00000 0.00003 2.10436 A53 2.08320 -0.00001 -0.00005 0.00000 -0.00005 2.08315 A54 2.09555 0.00000 0.00002 0.00000 0.00002 2.09557 A55 2.08111 0.00001 0.00001 0.00000 0.00001 2.08113 A56 2.10120 -0.00001 -0.00001 -0.00001 -0.00001 2.10119 A57 2.10087 -0.00001 0.00000 0.00000 0.00000 2.10087 A58 2.26046 0.00000 0.00002 -0.00006 -0.00003 2.26042 A59 2.11997 -0.00001 0.00004 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-2.72509 0.00002 -0.00185 0.00063 -0.00123 -2.72631 D10 0.39609 0.00002 -0.00220 0.00096 -0.00124 0.39485 D11 0.41281 0.00002 -0.00194 0.00070 -0.00125 0.41156 D12 -2.74920 0.00002 -0.00229 0.00103 -0.00126 -2.75046 D13 0.00194 0.00000 0.00018 -0.00010 0.00008 0.00202 D14 -3.12468 0.00000 0.00019 -0.00003 0.00017 -3.12451 D15 3.09182 0.00000 -0.00007 -0.00006 -0.00013 3.09169 D16 -0.03480 0.00000 -0.00006 0.00002 -0.00004 -0.03484 D17 0.00081 0.00000 0.00035 -0.00022 0.00013 0.00093 D18 -3.12613 0.00000 0.00025 -0.00016 0.00009 -3.12603 D19 3.10569 0.00000 -0.00003 0.00006 0.00003 3.10572 D20 -0.02124 0.00000 -0.00013 0.00013 0.00000 -0.02124 D21 -0.00196 0.00000 -0.00010 0.00001 -0.00009 -0.00205 D22 3.13875 0.00000 -0.00008 0.00001 -0.00006 3.13869 D23 3.12468 0.00000 -0.00011 -0.00006 -0.00018 3.12451 D24 -0.01779 -0.00001 -0.00009 -0.00006 -0.00015 -0.01794 D25 0.00061 0.00000 -0.00016 0.00015 -0.00001 0.00060 D26 -3.14010 0.00000 -0.00018 0.00014 -0.00004 -3.14014 D27 3.12757 0.00000 -0.00006 0.00009 0.00002 3.12759 D28 -0.01314 0.00000 -0.00008 0.00008 0.00000 -0.01314 D29 -0.68052 0.00000 -0.00056 -0.00007 -0.00063 -0.68115 D30 2.45788 0.00000 -0.00051 -0.00017 -0.00068 2.45721 D31 2.46016 0.00000 -0.00054 -0.00006 -0.00060 2.45956 D32 -0.68462 0.00000 -0.00048 -0.00017 -0.00065 -0.68527 D33 2.37402 0.00000 0.00033 -0.00026 0.00007 2.37408 D34 -0.77158 0.00000 0.00044 -0.00027 0.00017 -0.77141 D35 -0.76441 0.00000 0.00028 -0.00016 0.00012 -0.76429 D36 2.37318 0.00000 0.00038 -0.00016 0.00022 2.37340 D37 2.40349 0.00000 0.00031 -0.00020 0.00011 2.40360 D38 -0.74210 0.00000 0.00034 -0.00018 0.00015 -0.74194 D39 -0.74128 -0.00001 0.00036 -0.00030 0.00006 -0.74122 D40 2.39632 -0.00001 0.00039 -0.00028 0.00011 2.39642 D41 3.13268 0.00000 0.00002 0.00000 0.00002 3.13271 D42 -0.00585 0.00000 -0.00004 -0.00008 -0.00012 -0.00596 D43 -0.00496 0.00000 -0.00008 0.00000 -0.00008 -0.00504 D44 3.13969 0.00000 -0.00014 -0.00008 -0.00022 3.13947 D45 3.13747 0.00000 -0.00018 0.00006 -0.00012 3.13735 D46 -0.00555 0.00000 -0.00020 -0.00006 -0.00026 -0.00580 D47 -0.00807 0.00000 -0.00007 0.00006 -0.00002 -0.00809 D48 3.13210 0.00000 -0.00010 -0.00006 -0.00016 3.13194 D49 0.01262 0.00000 0.00016 -0.00006 0.00010 0.01272 D50 3.14124 0.00000 0.00007 0.00006 0.00013 3.14137 D51 -3.13205 0.00000 0.00022 0.00002 0.00024 -3.13181 D52 -0.00343 0.00001 0.00014 0.00014 0.00027 -0.00316 D53 0.01364 0.00000 0.00015 -0.00006 0.00009 0.01372 D54 3.13848 0.00000 0.00014 0.00001 0.00015 3.13863 D55 -3.12653 0.00000 0.00017 0.00006 0.00023 -3.12630 D56 -0.00168 0.00001 0.00017 0.00012 0.00029 -0.00140 D57 -0.00712 0.00000 -0.00009 0.00006 -0.00003 -0.00715 D58 3.13642 0.00000 -0.00011 0.00005 -0.00006 3.13635 D59 -3.13564 0.00000 0.00000 -0.00006 -0.00006 -3.13570 D60 0.00789 0.00000 -0.00002 -0.00007 -0.00009 0.00780 D61 -0.00600 0.00000 -0.00007 0.00000 -0.00006 -0.00606 D62 3.13366 0.00000 -0.00005 0.00001 -0.00003 3.13362 D63 -3.13073 0.00000 -0.00006 -0.00006 -0.00012 -3.13085 D64 0.00893 0.00000 -0.00004 -0.00005 -0.00009 0.00884 D65 3.13211 0.00000 -0.00006 0.00001 -0.00005 3.13206 D66 -0.00675 0.00000 -0.00012 -0.00008 -0.00020 -0.00695 D67 -0.00555 0.00000 -0.00008 0.00000 -0.00009 -0.00564 D68 3.13877 0.00000 -0.00015 -0.00009 -0.00024 3.13853 D69 3.13774 0.00000 -0.00011 0.00004 -0.00006 3.13768 D70 -0.00422 0.00000 -0.00014 -0.00005 -0.00020 -0.00441 D71 -0.00779 0.00000 -0.00008 0.00006 -0.00002 -0.00780 D72 3.13344 0.00000 -0.00012 -0.00004 -0.00015 3.13329 D73 0.01324 0.00000 0.00016 -0.00005 0.00011 0.01335 D74 3.14082 0.00000 0.00010 0.00004 0.00014 3.14096 D75 -3.13110 0.00000 0.00022 0.00004 0.00026 -3.13084 D76 -0.00352 0.00001 0.00016 0.00013 0.00029 -0.00322 D77 0.01364 0.00000 0.00017 -0.00007 0.00010 0.01374 D78 3.13945 0.00000 0.00013 0.00002 0.00015 3.13960 D79 -3.12758 0.00000 0.00020 0.00003 0.00024 -3.12735 D80 -0.00178 0.00001 0.00016 0.00012 0.00029 -0.00149 D81 -0.00744 0.00000 -0.00007 0.00005 -0.00003 -0.00746 D82 3.13526 0.00000 -0.00008 0.00005 -0.00003 3.13523 D83 -3.13492 0.00000 -0.00001 -0.00005 -0.00006 -3.13498 D84 0.00778 0.00000 -0.00001 -0.00005 -0.00006 0.00772 D85 -0.00599 0.00000 -0.00009 0.00001 -0.00008 -0.00607 D86 3.13450 0.00000 -0.00009 0.00001 -0.00008 3.13442 D87 -3.13168 0.00000 -0.00005 -0.00008 -0.00013 -3.13181 D88 0.00880 0.00000 -0.00005 -0.00008 -0.00013 0.00868 D89 3.14116 -0.00002 -0.00051 -0.00043 -0.00093 3.14022 D90 0.04492 0.00000 -0.00050 -0.00009 -0.00059 0.04433 D91 0.01798 -0.00002 -0.00020 -0.00073 -0.00093 0.01706 D92 -3.07826 0.00000 -0.00019 -0.00039 -0.00058 -3.07884 D93 3.13128 0.00002 0.00080 0.00044 0.00124 3.13253 D94 0.22750 -0.00001 -0.00261 -0.00162 -0.00423 0.22327 D95 -0.02697 0.00002 0.00052 0.00072 0.00124 -0.02573 D96 -2.93075 -0.00001 -0.00289 -0.00135 -0.00424 -2.93499 D97 -0.00281 0.00001 -0.00019 0.00048 0.00029 -0.00252 D98 3.12763 0.00001 0.00086 0.00023 0.00109 3.12872 D99 3.09140 -0.00001 -0.00019 0.00013 -0.00006 3.09134 D100 -0.06133 -0.00001 0.00086 -0.00012 0.00074 -0.06060 D101 -3.13924 -0.00001 0.00022 -0.00023 0.00000 -3.13925 D102 -0.01344 0.00000 0.00051 -0.00005 0.00045 -0.01299 D103 0.00930 -0.00001 -0.00043 -0.00007 -0.00050 0.00880 D104 3.13510 0.00000 -0.00015 0.00010 -0.00005 3.13506 D105 3.13580 0.00001 -0.00057 0.00061 0.00003 3.13584 D106 0.18193 -0.00003 -0.00308 -0.00215 -0.00523 0.17671 D107 -0.01682 0.00001 0.00047 0.00036 0.00082 -0.01600 D108 -2.97070 -0.00003 -0.00204 -0.00240 -0.00444 -2.97513 D109 0.00178 0.00000 0.00023 -0.00024 -0.00001 0.00177 D110 -3.08662 0.00001 -0.00046 -0.00024 -0.00071 -3.08733 D111 -3.11438 -0.00001 -0.00023 -0.00051 -0.00074 -3.11512 D112 0.08040 0.00000 -0.00092 -0.00051 -0.00143 0.07897 D113 0.02460 -0.00001 -0.00063 -0.00040 -0.00103 0.02358 D114 2.92230 0.00001 0.00291 0.00169 0.00460 2.92690 D115 3.14105 0.00000 -0.00018 -0.00013 -0.00031 3.14074 D116 -0.24444 0.00002 0.00336 0.00196 0.00532 -0.23912 D117 -0.27348 0.00001 0.00465 0.00213 0.00679 -0.26669 D118 2.89222 0.00001 0.00449 0.00175 0.00624 2.89846 D119 2.85775 0.00001 0.00502 0.00230 0.00733 2.86508 D120 -0.25974 0.00001 0.00486 0.00192 0.00678 -0.25295 D121 3.14060 -0.00001 -0.00005 -0.00026 -0.00031 3.14028 D122 -0.11108 0.00002 0.00239 0.00171 0.00410 -0.10698 D123 0.00726 -0.00002 -0.00035 -0.00040 -0.00075 0.00651 D124 3.03877 0.00002 0.00209 0.00157 0.00367 3.04243 D125 -3.13741 -0.00001 -0.00003 -0.00062 -0.00065 -3.13806 D126 -0.03846 0.00000 0.00033 0.00010 0.00043 -0.03803 D127 -0.00491 -0.00001 0.00030 -0.00047 -0.00018 -0.00508 D128 3.09404 0.00000 0.00066 0.00026 0.00091 3.09495 D129 0.01844 0.00000 -0.00018 -0.00010 -0.00028 0.01816 D130 -3.11925 -0.00002 -0.00037 -0.00084 -0.00122 -3.12046 D131 3.14114 -0.00002 0.00013 -0.00062 -0.00049 3.14065 D132 0.00345 -0.00003 -0.00007 -0.00136 -0.00143 0.00203 D133 0.00084 0.00002 -0.00014 0.00116 0.00101 0.00185 D134 -3.09786 0.00002 -0.00052 0.00042 -0.00010 -3.09795 D135 3.12324 0.00001 0.00017 0.00062 0.00080 3.12404 D136 0.02454 0.00000 -0.00020 -0.00011 -0.00031 0.02423 D137 -3.11685 -0.00001 -0.00078 -0.00079 -0.00157 -3.11842 D138 0.02583 -0.00001 -0.00083 -0.00060 -0.00144 0.02439 D139 0.02040 0.00000 -0.00056 0.00004 -0.00052 0.01987 D140 -3.12011 0.00001 -0.00062 0.00023 -0.00039 -3.12050 D141 -0.00673 0.00003 0.00026 0.00110 0.00136 -0.00537 D142 -3.03808 0.00000 -0.00221 -0.00088 -0.00309 -3.04117 D143 3.13813 0.00002 0.00010 0.00048 0.00057 3.13870 D144 0.10678 -0.00001 -0.00237 -0.00151 -0.00388 0.10290 D145 -3.13189 0.00001 -0.00008 0.00011 0.00002 -3.13187 D146 -0.04160 0.00000 0.00056 0.00011 0.00067 -0.04093 D147 -0.01212 0.00001 0.00006 0.00046 0.00052 -0.01160 D148 3.07817 0.00000 0.00071 0.00046 0.00117 3.07934 D149 3.14036 -0.00001 -0.00020 -0.00020 -0.00040 3.13996 D150 -0.18452 0.00003 0.00221 0.00248 0.00469 -0.17983 D151 0.01830 -0.00001 -0.00033 -0.00051 -0.00085 0.01746 D152 2.97660 0.00003 0.00208 0.00217 0.00425 2.98085 D153 3.14152 -0.00001 0.00002 -0.00022 -0.00020 3.14132 D154 -0.00098 0.00000 0.00008 -0.00005 0.00004 -0.00094 D155 0.00101 0.00000 -0.00003 -0.00004 -0.00007 0.00094 D156 -3.14149 0.00001 0.00003 0.00014 0.00016 -3.14133 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.024102 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-1.324717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561698 -0.240486 -0.083087 2 6 0 2.187825 0.833926 0.572438 3 6 0 2.394431 -1.193946 -0.695523 4 6 0 3.570160 0.952053 0.616121 5 1 0 1.591919 1.569716 1.101922 6 6 0 3.775095 -1.081078 -0.657123 7 1 0 1.950587 -2.019336 -1.239953 8 6 0 4.391124 -0.003682 0.000353 9 1 0 4.021348 1.783701 1.143187 10 1 0 4.388057 -1.824827 -1.151255 11 7 0 5.800460 0.114742 0.039472 12 6 0 6.412675 1.392812 -0.093281 13 6 0 7.470617 1.764796 0.746851 14 6 0 5.969476 2.295891 -1.069095 15 6 0 8.073496 3.011508 0.606714 16 1 0 7.817891 1.073324 1.505013 17 6 0 6.567552 3.546550 -1.192189 18 1 0 5.157978 2.012868 -1.728830 19 6 0 7.624575 3.911606 -0.359056 20 1 0 8.890885 3.283908 1.265115 21 1 0 6.214516 4.232484 -1.954309 22 1 0 8.093066 4.883320 -0.462229 23 6 0 6.611999 -1.040823 0.215403 24 6 0 7.781264 -1.208709 -0.538687 25 6 0 6.257292 -2.025354 1.147812 26 6 0 8.578952 -2.334537 -0.356296 27 1 0 8.061281 -0.453993 -1.263565 28 6 0 7.052400 -3.155681 1.312259 29 1 0 5.359286 -1.900180 1.740624 30 6 0 8.219024 -3.316938 0.565548 31 1 0 9.480046 -2.449049 -0.948527 32 1 0 6.764538 -3.906926 2.039380 33 1 0 8.839209 -4.195181 0.700976 34 6 0 0.110594 -0.374234 -0.129085 35 6 0 -0.669829 -1.515397 -0.310383 36 6 0 -2.012718 -1.076103 -0.268622 37 1 0 -0.292599 -2.519743 -0.411223 38 6 0 -2.035859 0.308813 -0.061773 39 6 0 -5.581420 -0.540920 -0.251157 40 6 0 -7.713769 -1.256853 -0.558099 41 6 0 -7.766728 0.029636 0.005297 42 1 0 -8.569050 -1.851684 -0.833154 43 6 0 -4.156362 -0.398397 -0.198014 44 6 0 -3.373505 0.747630 -0.016832 45 1 0 -3.745617 1.755425 0.081836 46 6 0 -8.821889 0.887258 0.384212 47 1 0 -8.524676 1.853969 0.781702 48 6 0 -10.183237 0.679785 0.326161 49 6 0 -11.071208 1.701088 0.770089 50 6 0 -10.767196 -0.520431 -0.162484 51 7 0 -11.781823 2.539150 1.134146 52 7 0 -11.221547 -1.505993 -0.564920 53 7 0 -0.727734 0.726748 0.041416 54 1 0 -0.410425 1.681039 0.018571 55 7 0 -3.315380 -1.498945 -0.363715 56 1 0 -3.629604 -2.454577 -0.378355 57 7 0 -6.439837 0.430950 0.172307 58 1 0 -6.154720 1.280338 0.633104 59 6 0 -6.373201 -1.606881 -0.717084 60 1 0 -6.002855 -2.518586 -1.159307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019999 0.0228933 0.0216219 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.3960820858 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.37D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000001 -0.000007 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= 2001 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. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1561.50194428 A.U. after 25 cycles NFock= 25 Conv=0.59D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000020506 -0.000034713 -0.000016876 2 6 0.000055362 0.000036461 0.000047405 3 6 0.000023599 0.000009233 -0.000026617 4 6 -0.000054048 0.000019302 0.000006048 5 1 -0.000027055 -0.000014348 -0.000002195 6 6 -0.000016121 -0.000014418 0.000000593 7 1 -0.000021423 0.000002832 -0.000001721 8 6 0.000046822 -0.000009256 -0.000004604 9 1 0.000015438 -0.000004185 0.000002803 10 1 0.000014336 0.000005795 -0.000000639 11 7 -0.000036134 -0.000002785 -0.000013779 12 6 0.000000749 -0.000007733 0.000013830 13 6 0.000018780 0.000011283 0.000017976 14 6 -0.000005329 0.000012735 -0.000009861 15 6 0.000005161 -0.000007569 0.000018053 16 1 -0.000008995 -0.000013696 0.000001567 17 6 -0.000003816 0.000004904 0.000000238 18 1 -0.000004271 -0.000008230 0.000007421 19 6 0.000000522 0.000010295 0.000003734 20 1 0.000001755 0.000000736 0.000005442 21 1 -0.000000350 0.000007002 0.000007927 22 1 -0.000000274 0.000002004 0.000009168 23 6 -0.000001061 0.000006492 -0.000001193 24 6 0.000017161 -0.000003172 -0.000013937 25 6 -0.000002929 -0.000013382 0.000011429 26 6 0.000006030 0.000008486 -0.000014298 27 1 -0.000009457 0.000012750 0.000000055 28 6 -0.000002173 -0.000004756 0.000002448 29 1 -0.000006368 0.000008121 -0.000006864 30 6 0.000003226 -0.000007648 -0.000003446 31 1 0.000002915 0.000000645 -0.000002197 32 1 0.000000189 -0.000005895 -0.000006587 33 1 0.000000900 -0.000000608 -0.000006268 34 6 0.000031918 0.000050911 -0.000029726 35 6 -0.000051396 0.000001895 0.000017945 36 6 -0.000025012 -0.000165932 -0.000024254 37 1 0.000018252 -0.000003369 0.000010413 38 6 0.000010916 0.000163607 0.000055730 39 6 0.000059289 0.000109343 0.000025191 40 6 0.000052338 -0.000065438 -0.000112188 41 6 0.000035649 0.000094634 0.000090664 42 1 -0.000002087 0.000015066 0.000002238 43 6 -0.000031398 -0.000116272 -0.000046747 44 6 0.000057077 0.000013278 -0.000031452 45 1 -0.000008828 0.000001653 0.000000411 46 6 0.000007286 -0.000068770 -0.000015424 47 1 0.000012743 0.000005555 0.000000117 48 6 -0.000080790 0.000088206 0.000042044 49 6 0.000022385 -0.000046280 -0.000017719 50 6 0.000036229 -0.000028175 -0.000017198 51 7 -0.000009260 0.000015687 0.000010935 52 7 -0.000019155 0.000001556 -0.000001107 53 7 -0.000065841 -0.000066319 -0.000034091 54 1 0.000030113 0.000013733 0.000014017 55 7 0.000046956 0.000099011 0.000103589 56 1 -0.000015137 -0.000009016 -0.000065831 57 7 -0.000053681 -0.000085771 -0.000013711 58 1 0.000011797 0.000019018 -0.000011223 59 6 -0.000078073 -0.000046352 0.000027314 60 1 0.000015073 0.000001857 -0.000004990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165932 RMS 0.000037445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106969 RMS 0.000015874 Search for a local minimum. Step number 6 out of a maximum of 337 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= -1.71D-06 DEPred=-1.32D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4135D-02 Trust test= 1.29D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.01319 0.01386 0.01402 0.01424 Eigenvalues --- 0.01516 0.01737 0.01788 0.01795 0.01854 Eigenvalues --- 0.01864 0.01865 0.01884 0.01885 0.01895 Eigenvalues --- 0.01926 0.01933 0.01946 0.01983 0.02000 Eigenvalues --- 0.02009 0.02026 0.02031 0.02045 0.02055 Eigenvalues --- 0.02067 0.02070 0.02086 0.02088 0.02096 Eigenvalues --- 0.02106 0.02116 0.02123 0.02132 0.02140 Eigenvalues --- 0.02143 0.02144 0.02150 0.02157 0.02159 Eigenvalues --- 0.02171 0.02171 0.02172 0.02180 0.02181 Eigenvalues --- 0.02181 0.02190 0.02191 0.02192 0.02192 Eigenvalues --- 0.02193 0.02210 0.02380 0.02386 0.02942 Eigenvalues --- 0.04905 0.04906 0.04954 0.06377 0.15144 Eigenvalues --- 0.15539 0.15602 0.15846 0.15937 0.15971 Eigenvalues --- 0.15980 0.15987 0.15992 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16023 Eigenvalues --- 0.16094 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22009 0.22806 0.22953 0.23067 0.23364 Eigenvalues --- 0.23437 0.23477 0.23514 0.23667 0.23989 Eigenvalues --- 0.24103 0.24498 0.24815 0.24940 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25009 0.25061 0.25104 0.28057 0.35241 Eigenvalues --- 0.35419 0.35469 0.35472 0.35476 0.35485 Eigenvalues --- 0.35534 0.35556 0.35561 0.35598 0.35614 Eigenvalues --- 0.35616 0.35629 0.35643 0.35698 0.36142 Eigenvalues --- 0.36154 0.36241 0.36331 0.36516 0.37407 Eigenvalues --- 0.39815 0.40318 0.40513 0.41110 0.41218 Eigenvalues --- 0.41472 0.41774 0.41901 0.41938 0.41969 Eigenvalues --- 0.41998 0.42027 0.42181 0.42221 0.42222 Eigenvalues --- 0.43004 0.43367 0.43656 0.44526 0.44823 Eigenvalues --- 0.44933 0.45132 0.45586 0.45758 0.45773 Eigenvalues --- 0.46116 0.46127 0.46176 0.46395 0.46418 Eigenvalues --- 0.46584 0.46676 0.46770 0.46776 0.46886 Eigenvalues --- 0.47127 0.47807 0.48467 0.48976 0.50131 Eigenvalues --- 0.50591 0.58970 1.29717 1.31337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.03146938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00214 0.31933 -0.44410 -0.00872 0.13135 Iteration 1 RMS(Cart)= 0.00205994 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65647 0.00003 0.00002 0.00005 0.00006 2.65653 R2 2.65747 0.00000 0.00000 0.00001 0.00001 2.65748 R3 2.75518 -0.00001 -0.00004 -0.00005 -0.00009 2.75509 R4 2.62306 -0.00002 -0.00013 0.00001 -0.00012 2.62293 R5 2.05002 0.00000 0.00000 0.00001 0.00001 2.05003 R6 2.61879 0.00000 -0.00012 0.00004 -0.00008 2.61870 R7 2.04813 0.00001 0.00000 0.00002 0.00002 2.04814 R8 2.65006 0.00003 0.00001 0.00006 0.00007 2.65012 R9 2.04668 0.00000 -0.00001 0.00001 0.00000 2.04668 R10 2.65407 0.00001 0.00001 0.00002 0.00003 2.65411 R11 2.04672 0.00000 -0.00001 0.00001 0.00000 2.04672 R12 2.67367 -0.00002 -0.00001 -0.00004 -0.00005 2.67362 R13 2.68972 0.00000 -0.00003 0.00001 -0.00002 2.68970 R14 2.68905 0.00000 -0.00003 0.00001 -0.00001 2.68903 R15 2.64793 0.00001 0.00001 0.00002 0.00003 2.64797 R16 2.64844 0.00001 0.00000 0.00002 0.00002 2.64846 R17 2.63031 0.00000 -0.00010 0.00004 -0.00006 2.63026 R18 2.04714 0.00000 -0.00001 0.00001 0.00000 2.04714 R19 2.63005 0.00001 -0.00009 0.00004 -0.00004 2.63000 R20 2.04744 0.00000 -0.00001 0.00001 0.00000 2.04744 R21 2.63508 0.00002 -0.00009 0.00007 -0.00002 2.63506 R22 2.04913 0.00000 0.00001 -0.00001 0.00000 2.04913 R23 2.63525 0.00001 -0.00010 0.00006 -0.00003 2.63522 R24 2.04926 0.00000 0.00001 0.00000 0.00001 2.04926 R25 2.04785 0.00000 0.00001 -0.00001 0.00000 2.04786 R26 2.64833 0.00001 0.00000 0.00002 0.00002 2.64835 R27 2.64865 0.00001 0.00001 0.00001 0.00002 2.64868 R28 2.63009 0.00000 -0.00009 0.00004 -0.00006 2.63003 R29 2.04707 0.00000 -0.00001 0.00001 0.00000 2.04706 R30 2.62997 0.00001 -0.00009 0.00005 -0.00004 2.62992 R31 2.04711 0.00000 -0.00001 0.00001 0.00000 2.04711 R32 2.63510 0.00002 -0.00009 0.00007 -0.00002 2.63508 R33 2.04913 0.00000 0.00001 -0.00001 0.00000 2.04913 R34 2.63520 0.00001 -0.00010 0.00006 -0.00003 2.63517 R35 2.04923 0.00000 0.00001 0.00000 0.00000 2.04924 R36 2.04779 0.00000 0.00001 -0.00001 0.00000 2.04779 R37 2.63492 0.00002 0.00005 0.00003 0.00008 2.63500 R38 2.63481 -0.00001 -0.00015 0.00001 -0.00014 2.63467 R39 2.67119 -0.00002 -0.00012 -0.00002 -0.00014 2.67105 R40 2.03633 0.00001 -0.00002 0.00003 0.00001 2.03635 R41 2.64650 0.00011 0.00024 0.00017 0.00042 2.64692 R42 2.59434 -0.00005 -0.00018 -0.00006 -0.00024 2.59411 R43 2.66168 -0.00003 -0.00011 -0.00004 -0.00015 2.66154 R44 2.60241 -0.00004 -0.00019 -0.00004 -0.00023 2.60218 R45 2.70827 -0.00001 -0.00001 -0.00009 -0.00009 2.70817 R46 2.57775 -0.00002 -0.00013 0.00001 -0.00012 2.57763 R47 2.65927 0.00005 0.00006 0.00012 0.00018 2.65945 R48 2.65590 0.00008 0.00011 0.00010 0.00021 2.65612 R49 2.03616 -0.00001 -0.00005 0.00002 -0.00003 2.03613 R50 2.63542 -0.00003 -0.00019 0.00000 -0.00019 2.63522 R51 2.66743 0.00001 0.00011 -0.00011 0.00000 2.66743 R52 2.63858 -0.00004 -0.00022 0.00000 -0.00021 2.63836 R53 2.64499 0.00005 0.00006 0.00007 0.00013 2.64512 R54 2.63609 -0.00004 -0.00018 -0.00002 -0.00020 2.63589 R55 2.03868 0.00000 -0.00002 0.00003 0.00001 2.03869 R56 2.05352 0.00001 -0.00002 0.00005 0.00002 2.05354 R57 2.60459 0.00004 -0.00002 0.00003 0.00001 2.60460 R58 2.69153 -0.00003 -0.00002 -0.00006 -0.00008 2.69145 R59 2.68601 0.00002 0.00005 0.00001 0.00007 2.68607 R60 2.18740 0.00002 -0.00010 0.00007 -0.00003 2.18737 R61 2.18729 0.00001 -0.00007 0.00004 -0.00003 2.18726 R62 1.90092 0.00002 -0.00007 0.00007 0.00000 1.90092 R63 1.90120 0.00001 -0.00007 0.00005 -0.00002 1.90119 R64 1.90393 0.00002 -0.00006 0.00006 0.00000 1.90393 R65 2.03874 0.00000 -0.00001 0.00002 0.00001 2.03875 A1 2.04602 0.00001 -0.00005 0.00008 0.00002 2.04604 A2 2.12720 -0.00002 -0.00003 -0.00004 -0.00007 2.12713 A3 2.10997 0.00001 0.00008 -0.00004 0.00005 2.11002 A4 2.12150 -0.00001 0.00005 -0.00006 0.00000 2.12150 A5 2.09593 -0.00003 -0.00015 -0.00004 -0.00019 2.09574 A6 2.06458 0.00003 0.00009 0.00010 0.00020 2.06478 A7 2.12078 -0.00001 0.00002 -0.00003 -0.00001 2.12077 A8 2.08587 -0.00002 -0.00011 -0.00005 -0.00015 2.08572 A9 2.07595 0.00002 0.00008 0.00008 0.00016 2.07611 A10 2.10736 0.00000 -0.00002 0.00000 -0.00002 2.10734 A11 2.08924 0.00002 0.00013 0.00002 0.00015 2.08940 A12 2.08648 -0.00001 -0.00012 -0.00002 -0.00014 2.08635 A13 2.10882 0.00000 0.00001 -0.00002 -0.00001 2.10881 A14 2.08895 0.00002 0.00013 0.00002 0.00015 2.08910 A15 2.08532 -0.00001 -0.00014 0.00000 -0.00014 2.08518 A16 2.06189 0.00001 -0.00001 0.00004 0.00002 2.06191 A17 2.11059 0.00000 0.00001 -0.00003 -0.00002 2.11057 A18 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A19 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A20 2.09848 0.00001 0.00000 0.00004 0.00004 2.09852 A21 2.08911 -0.00002 0.00001 -0.00004 -0.00003 2.08908 A22 2.10274 0.00000 -0.00001 0.00000 -0.00001 2.10273 A23 2.10310 0.00000 0.00002 -0.00003 0.00000 2.10310 A24 2.07734 0.00001 -0.00002 0.00003 0.00001 2.07735 A25 2.09952 0.00000 -0.00001 -0.00001 -0.00001 2.09951 A26 2.08541 -0.00001 -0.00012 -0.00001 -0.00013 2.08528 A27 2.09825 0.00002 0.00013 0.00002 0.00015 2.09839 A28 2.09986 0.00000 -0.00002 0.00000 -0.00002 2.09984 A29 2.08576 -0.00001 -0.00011 -0.00001 -0.00011 2.08565 A30 2.09757 0.00001 0.00013 0.00001 0.00013 2.09770 A31 2.10418 0.00000 0.00001 -0.00001 -0.00001 2.10418 A32 2.08331 0.00000 -0.00001 0.00003 0.00001 2.08333 A33 2.09562 0.00000 0.00001 -0.00001 -0.00001 2.09561 A34 2.10380 0.00000 0.00002 -0.00002 0.00000 2.10381 A35 2.08365 0.00000 -0.00002 0.00002 0.00000 2.08365 A36 2.09561 0.00000 0.00001 -0.00001 0.00000 2.09561 A37 2.08154 0.00001 0.00002 0.00001 0.00003 2.08157 A38 2.10083 0.00000 -0.00001 0.00000 -0.00001 2.10082 A39 2.10081 0.00000 -0.00001 -0.00001 -0.00002 2.10079 A40 2.10202 -0.00001 0.00001 -0.00004 -0.00004 2.10198 A41 2.10406 0.00000 0.00001 0.00001 0.00003 2.10408 A42 2.07711 0.00001 -0.00002 0.00003 0.00001 2.07712 A43 2.09969 0.00000 -0.00001 0.00000 -0.00001 2.09968 A44 2.08550 -0.00001 -0.00012 -0.00001 -0.00013 2.08537 A45 2.09799 0.00001 0.00013 0.00001 0.00014 2.09813 A46 2.09962 0.00000 -0.00002 -0.00001 -0.00003 2.09960 A47 2.08595 -0.00001 -0.00010 -0.00001 -0.00011 2.08584 A48 2.09761 0.00002 0.00012 0.00002 0.00013 2.09775 A49 2.10434 0.00000 0.00001 -0.00002 -0.00001 2.10433 A50 2.08303 0.00001 -0.00002 0.00003 0.00001 2.08305 A51 2.09573 0.00000 0.00000 -0.00001 -0.00001 2.09572 A52 2.10436 0.00000 0.00001 -0.00001 0.00000 2.10437 A53 2.08315 0.00000 -0.00002 0.00002 0.00000 2.08314 A54 2.09557 0.00000 0.00001 -0.00001 0.00000 2.09557 A55 2.08113 0.00001 0.00002 0.00001 0.00003 2.08116 A56 2.10119 0.00000 -0.00001 0.00000 -0.00002 2.10117 A57 2.10087 0.00000 -0.00001 -0.00001 -0.00001 2.10086 A58 2.26042 0.00000 0.00006 -0.00006 0.00000 2.26042 A59 2.12014 0.00000 0.00001 0.00002 0.00003 2.12017 A60 1.90248 0.00000 -0.00007 0.00005 -0.00003 1.90245 A61 1.84787 0.00000 0.00006 -0.00004 0.00002 1.84789 A62 2.18834 -0.00002 -0.00002 -0.00007 -0.00009 2.18825 A63 2.24592 0.00001 -0.00005 0.00012 0.00007 2.24599 A64 1.90433 -0.00002 -0.00008 0.00003 -0.00005 1.90429 A65 2.50424 0.00003 0.00012 0.00003 0.00015 2.50439 A66 1.87458 -0.00001 -0.00004 -0.00006 -0.00010 1.87447 A67 1.90550 -0.00002 -0.00009 0.00002 -0.00008 1.90543 A68 1.87076 -0.00001 -0.00006 -0.00005 -0.00011 1.87065 A69 2.50674 0.00004 0.00015 0.00004 0.00019 2.50694 A70 2.14525 0.00002 0.00012 0.00005 0.00017 2.14543 A71 2.27455 -0.00001 -0.00002 -0.00005 -0.00007 2.27449 A72 1.86335 -0.00001 -0.00010 -0.00001 -0.00011 1.86324 A73 2.18676 -0.00001 -0.00001 -0.00009 -0.00010 2.18666 A74 1.88774 0.00000 -0.00003 0.00001 -0.00002 1.88772 A75 2.20851 0.00002 0.00004 0.00008 0.00013 2.20863 A76 2.33495 0.00002 0.00007 -0.00002 0.00005 2.33500 A77 1.84963 -0.00002 -0.00005 -0.00002 -0.00007 1.84956 A78 2.09860 -0.00001 -0.00002 0.00004 0.00002 2.09862 A79 2.26840 -0.00002 0.00001 -0.00006 -0.00005 2.26834 A80 2.11368 0.00002 0.00005 0.00007 0.00012 2.11380 A81 1.90092 0.00000 -0.00006 0.00000 -0.00006 1.90085 A82 1.84622 0.00000 0.00007 -0.00002 0.00005 1.84627 A83 2.24149 0.00001 -0.00010 0.00004 -0.00005 2.24144 A84 2.19419 -0.00001 0.00002 -0.00001 0.00001 2.19421 A85 2.01999 -0.00005 -0.00010 -0.00008 -0.00018 2.01982 A86 2.25954 0.00007 0.00021 0.00002 0.00024 2.25978 A87 2.00365 -0.00003 -0.00011 0.00005 -0.00006 2.00359 A88 2.08830 0.00001 0.00007 0.00004 0.00012 2.08842 A89 2.15003 -0.00002 -0.00013 -0.00012 -0.00025 2.14978 A90 2.04486 0.00001 0.00006 0.00008 0.00013 2.04499 A91 1.89898 0.00002 0.00014 0.00002 0.00016 1.89915 A92 2.16117 -0.00003 -0.00007 0.00001 -0.00006 2.16111 A93 2.19671 0.00001 0.00006 0.00014 0.00021 2.19692 A94 1.89739 0.00003 0.00014 0.00007 0.00020 1.89759 A95 2.20176 0.00000 0.00002 0.00012 0.00014 2.20189 A96 2.16860 -0.00002 -0.00002 0.00014 0.00011 2.16871 A97 1.93491 0.00003 0.00013 0.00003 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0.39485 0.00002 -0.00007 0.00131 0.00125 0.39610 D11 0.41156 0.00003 0.00039 0.00125 0.00164 0.41320 D12 -2.75046 0.00002 -0.00008 0.00134 0.00126 -2.74920 D13 0.00202 0.00000 0.00000 0.00003 0.00003 0.00205 D14 -3.12451 0.00000 0.00011 -0.00006 0.00005 -3.12446 D15 3.09169 0.00000 -0.00012 0.00007 -0.00005 3.09164 D16 -0.03484 0.00000 -0.00001 -0.00002 -0.00003 -0.03487 D17 0.00093 0.00000 0.00002 0.00001 0.00003 0.00096 D18 -3.12603 0.00000 0.00006 0.00002 0.00007 -3.12596 D19 3.10572 0.00000 -0.00001 -0.00002 -0.00003 3.10569 D20 -0.02124 0.00000 0.00002 -0.00001 0.00001 -0.02123 D21 -0.00205 0.00000 -0.00005 -0.00004 -0.00008 -0.00213 D22 3.13869 0.00000 -0.00004 -0.00007 -0.00011 3.13858 D23 3.12451 0.00000 -0.00016 0.00005 -0.00010 3.12441 D24 -0.01794 0.00000 -0.00015 0.00002 -0.00012 -0.01807 D25 0.00060 0.00000 0.00004 0.00001 0.00005 0.00065 D26 -3.14014 0.00000 0.00003 0.00005 0.00008 -3.14006 D27 3.12759 0.00000 0.00000 0.00001 0.00002 3.12761 D28 -0.01314 0.00000 0.00000 0.00004 0.00004 -0.01310 D29 -0.68115 0.00001 0.00010 0.00023 0.00033 -0.68082 D30 2.45721 0.00001 0.00007 0.00014 0.00020 2.45741 D31 2.45956 0.00001 0.00011 0.00020 0.00031 2.45987 D32 -0.68527 0.00001 0.00007 0.00011 0.00018 -0.68509 D33 2.37408 0.00000 0.00013 -0.00031 -0.00018 2.37390 D34 -0.77141 0.00000 0.00010 -0.00027 -0.00017 -0.77159 D35 -0.76429 0.00000 0.00017 -0.00022 -0.00005 -0.76434 D36 2.37340 0.00000 0.00014 -0.00018 -0.00004 2.37336 D37 2.40360 0.00000 0.00013 -0.00022 -0.00009 2.40351 D38 -0.74194 0.00000 0.00012 -0.00022 -0.00010 -0.74204 D39 -0.74122 0.00000 0.00010 -0.00031 -0.00022 -0.74144 D40 2.39642 0.00000 0.00008 -0.00031 -0.00023 2.39620 D41 3.13271 0.00000 -0.00001 -0.00003 -0.00004 3.13267 D42 -0.00596 0.00000 -0.00011 0.00005 -0.00006 -0.00602 D43 -0.00504 0.00000 0.00002 -0.00007 -0.00005 -0.00509 D44 3.13947 0.00000 -0.00008 0.00001 -0.00007 3.13941 D45 3.13735 0.00000 0.00000 -0.00003 -0.00003 3.13732 D46 -0.00580 0.00000 -0.00010 0.00005 -0.00004 -0.00585 D47 -0.00809 0.00000 -0.00002 0.00001 -0.00002 -0.00811 D48 3.13194 0.00000 -0.00013 0.00009 -0.00003 3.13191 D49 0.01272 0.00000 0.00000 0.00007 0.00007 0.01280 D50 3.14137 0.00000 0.00007 0.00001 0.00008 3.14145 D51 -3.13181 0.00000 0.00010 -0.00001 0.00009 -3.13172 D52 -0.00316 0.00000 0.00017 -0.00007 0.00009 -0.00307 D53 0.01372 0.00000 0.00001 0.00006 0.00006 0.01379 D54 3.13863 0.00000 0.00009 -0.00002 0.00007 3.13869 D55 -3.12630 0.00000 0.00011 -0.00003 0.00008 -3.12622 D56 -0.00140 0.00000 0.00020 -0.00011 0.00009 -0.00131 D57 -0.00715 0.00000 -0.00002 -0.00001 -0.00003 -0.00717 D58 3.13635 0.00000 -0.00001 -0.00002 -0.00003 3.13632 D59 -3.13570 0.00000 -0.00008 0.00005 -0.00003 -3.13574 D60 0.00780 0.00000 -0.00008 0.00004 -0.00004 0.00776 D61 -0.00606 0.00000 0.00001 -0.00005 -0.00004 -0.00610 D62 3.13362 0.00000 0.00001 -0.00004 -0.00004 3.13359 D63 -3.13085 0.00000 -0.00007 0.00003 -0.00005 -3.13090 D64 0.00884 0.00000 -0.00008 0.00004 -0.00004 0.00879 D65 3.13206 0.00000 -0.00003 -0.00004 -0.00006 3.13200 D66 -0.00695 0.00000 -0.00013 0.00006 -0.00008 -0.00703 D67 -0.00564 0.00000 -0.00001 -0.00004 -0.00005 -0.00569 D68 3.13853 0.00000 -0.00012 0.00005 -0.00007 3.13846 D69 3.13768 0.00000 0.00002 -0.00002 0.00000 3.13768 D70 -0.00441 0.00000 -0.00008 0.00007 -0.00001 -0.00442 D71 -0.00780 0.00000 0.00001 -0.00002 -0.00001 -0.00782 D72 3.13329 0.00000 -0.00009 0.00007 -0.00002 3.13327 D73 0.01335 0.00000 0.00001 0.00006 0.00007 0.01342 D74 3.14096 0.00000 0.00008 0.00000 0.00008 3.14105 D75 -3.13084 0.00000 0.00012 -0.00003 0.00009 -3.13075 D76 -0.00322 0.00000 0.00019 -0.00010 0.00009 -0.00313 D77 0.01374 0.00000 0.00001 0.00005 0.00006 0.01380 D78 3.13960 0.00000 0.00009 -0.00001 0.00008 3.13968 D79 -3.12735 0.00000 0.00010 -0.00003 0.00007 -3.12728 D80 -0.00149 0.00000 0.00019 -0.00010 0.00009 -0.00140 D81 -0.00746 0.00000 0.00000 -0.00003 -0.00003 -0.00749 D82 3.13523 0.00000 0.00001 -0.00002 -0.00002 3.13521 D83 -3.13498 0.00000 -0.00007 0.00004 -0.00003 -3.13501 D84 0.00772 0.00000 -0.00007 0.00004 -0.00003 0.00770 D85 -0.00607 0.00000 -0.00001 -0.00003 -0.00004 -0.00611 D86 3.13442 0.00000 -0.00001 -0.00003 -0.00005 3.13437 D87 -3.13181 0.00000 -0.00010 0.00004 -0.00006 -3.13187 D88 0.00868 0.00000 -0.00010 0.00003 -0.00007 0.00861 D89 3.14022 0.00000 -0.00035 0.00010 -0.00024 3.13998 D90 0.04433 0.00000 -0.00014 0.00004 -0.00009 0.04424 D91 0.01706 0.00001 0.00008 0.00002 0.00010 0.01716 D92 -3.07884 0.00001 0.00029 -0.00004 0.00025 -3.07859 D93 3.13253 0.00000 0.00036 -0.00012 0.00024 3.13276 D94 0.22327 0.00000 -0.00028 -0.00089 -0.00117 0.22211 D95 -0.02573 -0.00001 -0.00003 -0.00005 -0.00007 -0.02581 D96 -2.93499 -0.00001 -0.00066 -0.00082 -0.00148 -2.93647 D97 -0.00252 0.00000 -0.00011 0.00001 -0.00010 -0.00262 D98 3.12872 -0.00001 0.00006 -0.00017 -0.00011 3.12861 D99 3.09134 -0.00001 -0.00033 0.00007 -0.00026 3.09108 D100 -0.06060 -0.00001 -0.00016 -0.00012 -0.00028 -0.06087 D101 -3.13925 -0.00001 -0.00003 -0.00024 -0.00027 -3.13952 D102 -0.01299 0.00000 0.00010 -0.00004 0.00005 -0.01293 D103 0.00880 0.00000 -0.00014 -0.00013 -0.00027 0.00853 D104 3.13506 0.00000 -0.00001 0.00007 0.00006 3.13512 D105 3.13584 0.00001 -0.00007 0.00038 0.00032 3.13615 D106 0.17671 -0.00002 -0.00080 -0.00156 -0.00237 0.17434 D107 -0.01600 0.00000 0.00010 0.00020 0.00030 -0.01570 D108 -2.97513 -0.00002 -0.00063 -0.00174 -0.00238 -2.97751 D109 0.00177 0.00000 0.00012 0.00001 0.00012 0.00189 D110 -3.08733 0.00000 0.00018 -0.00024 -0.00006 -3.08739 D111 -3.11512 0.00000 -0.00008 -0.00032 -0.00040 -3.11552 D112 0.07897 0.00000 -0.00001 -0.00056 -0.00058 0.07839 D113 0.02358 0.00001 -0.00004 0.00005 0.00001 0.02359 D114 2.92690 0.00000 0.00059 0.00082 0.00141 2.92830 D115 3.14074 0.00001 0.00015 0.00037 0.00053 3.14127 D116 -0.23912 0.00001 0.00078 0.00114 0.00192 -0.23720 D117 -0.26669 -0.00001 0.00060 0.00075 0.00135 -0.26534 D118 2.89846 -0.00001 0.00069 0.00040 0.00108 2.89955 D119 2.86508 0.00000 0.00070 0.00106 0.00176 2.86683 D120 -0.25295 0.00000 0.00078 0.00070 0.00149 -0.25147 D121 3.14028 0.00000 0.00013 -0.00004 0.00009 3.14037 D122 -0.10698 0.00001 0.00053 0.00094 0.00147 -0.10551 D123 0.00651 0.00000 0.00005 -0.00028 -0.00023 0.00628 D124 3.04243 0.00000 0.00045 0.00070 0.00115 3.04358 D125 -3.13806 0.00001 0.00007 0.00022 0.00029 -3.13777 D126 -0.03803 0.00000 -0.00014 0.00007 -0.00007 -0.03810 D127 -0.00508 0.00002 0.00016 0.00049 0.00065 -0.00443 D128 3.09495 0.00000 -0.00005 0.00034 0.00029 3.09524 D129 0.01816 -0.00001 -0.00009 -0.00021 -0.00030 0.01787 D130 -3.12046 0.00001 0.00006 -0.00012 -0.00007 -3.12053 D131 3.14065 0.00001 0.00017 0.00026 0.00043 3.14108 D132 0.00203 0.00002 0.00032 0.00034 0.00066 0.00269 D133 0.00185 -0.00003 -0.00030 -0.00051 -0.00082 0.00103 D134 -3.09795 -0.00001 -0.00009 -0.00036 -0.00046 -3.09841 D135 3.12404 -0.00001 -0.00004 -0.00005 -0.00008 3.12395 D136 0.02423 0.00001 0.00017 0.00011 0.00028 0.02451 D137 -3.11842 0.00001 0.00001 0.00001 0.00002 -3.11840 D138 0.02439 0.00001 -0.00006 -0.00002 -0.00008 0.02431 D139 0.01987 0.00000 -0.00015 -0.00008 -0.00024 0.01964 D140 -3.12050 -0.00001 -0.00023 -0.00011 -0.00034 -3.12084 D141 -0.00537 -0.00001 -0.00023 -0.00003 -0.00026 -0.00564 D142 -3.04117 -0.00002 -0.00064 -0.00101 -0.00165 -3.04282 D143 3.13870 0.00000 -0.00011 0.00003 -0.00007 3.13863 D144 0.10290 -0.00001 -0.00051 -0.00094 -0.00146 0.10145 D145 -3.13187 0.00000 0.00002 -0.00020 -0.00018 -3.13205 D146 -0.04093 0.00000 -0.00005 0.00004 -0.00001 -0.04094 D147 -0.01160 0.00000 -0.00005 0.00012 0.00007 -0.01153 D148 3.07934 0.00000 -0.00012 0.00036 0.00024 3.07958 D149 3.13996 0.00000 -0.00010 0.00008 -0.00002 3.13995 D150 -0.17983 0.00003 0.00063 0.00198 0.00261 -0.17722 D151 0.01746 0.00000 -0.00003 -0.00020 -0.00023 0.01722 D152 2.98085 0.00003 0.00069 0.00170 0.00239 2.98324 D153 3.14132 0.00000 0.00010 -0.00001 0.00009 3.14142 D154 -0.00094 0.00000 0.00004 0.00003 0.00007 -0.00087 D155 0.00094 0.00000 0.00003 -0.00004 -0.00001 0.00093 D156 -3.14133 0.00000 -0.00003 0.00000 -0.00003 -3.14136 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012563 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-4.386000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561674 -0.240975 -0.082678 2 6 0 2.187763 0.833325 0.573137 3 6 0 2.394427 -1.194145 -0.695546 4 6 0 3.570025 0.951635 0.616626 5 1 0 1.591660 1.568703 1.102986 6 6 0 3.775038 -1.081083 -0.657379 7 1 0 1.950441 -2.019366 -1.240134 8 6 0 4.391023 -0.003778 0.000326 9 1 0 4.021331 1.783081 1.143910 10 1 0 4.388152 -1.824486 -1.151846 11 7 0 5.800320 0.114908 0.039138 12 6 0 6.412228 1.393183 -0.092946 13 6 0 7.470190 1.764919 0.747300 14 6 0 5.968704 2.296730 -1.068194 15 6 0 8.072785 3.011803 0.607777 16 1 0 7.817565 1.073010 1.505015 17 6 0 6.566471 3.547580 -1.190592 18 1 0 5.157212 2.013781 -1.727968 19 6 0 7.623522 3.912350 -0.357402 20 1 0 8.890236 3.283999 1.266189 21 1 0 6.213161 4.233916 -1.952228 22 1 0 8.091788 4.884227 -0.460073 23 6 0 6.612175 -1.040551 0.214250 24 6 0 7.781227 -1.207771 -0.540343 25 6 0 6.258036 -2.025623 1.146320 26 6 0 8.579276 -2.333431 -0.358726 27 1 0 8.060646 -0.452588 -1.264965 28 6 0 7.053484 -3.155807 1.309911 29 1 0 5.360195 -1.900846 1.739465 30 6 0 8.219899 -3.316359 0.562750 31 1 0 9.480236 -2.447412 -0.951268 32 1 0 6.766044 -3.907523 2.036716 33 1 0 8.840375 -4.194494 0.697559 34 6 0 0.110619 -0.374798 -0.128490 35 6 0 -0.669808 -1.516244 -0.308308 36 6 0 -2.012649 -1.077016 -0.266785 37 1 0 -0.292459 -2.520677 -0.407918 38 6 0 -2.035781 0.308337 -0.061380 39 6 0 -5.581272 -0.541744 -0.249773 40 6 0 -7.713575 -1.258469 -0.555321 41 6 0 -7.766578 0.029373 0.005255 42 1 0 -8.568893 -1.853901 -0.828899 43 6 0 -4.156255 -0.399199 -0.196925 44 6 0 -3.373382 0.747107 -0.017043 45 1 0 -3.745506 1.755007 0.080564 46 6 0 -8.821722 0.887913 0.382138 47 1 0 -8.524297 1.855453 0.777479 48 6 0 -10.183135 0.680740 0.324426 49 6 0 -11.070929 1.703195 0.765914 50 6 0 -10.767120 -0.520542 -0.161665 51 7 0 -11.781317 2.542293 1.127973 52 7 0 -11.222032 -1.506743 -0.561849 53 7 0 -0.727714 0.726239 0.041025 54 1 0 -0.410245 1.680478 0.018246 55 7 0 -3.315246 -1.499808 -0.361172 56 1 0 -3.629537 -2.455396 -0.376671 57 7 0 -6.439778 0.431026 0.171225 58 1 0 -6.154689 1.282106 0.628906 59 6 0 -6.373086 -1.609070 -0.712798 60 1 0 -6.002686 -2.521999 -1.152456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019988 0.0228947 0.0216217 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.4269602823 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.37D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000004 -0.000012 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) = -1561.50194485 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000025066 -0.000015289 -0.000008321 2 6 -0.000010679 0.000017444 0.000036742 3 6 -0.000035239 0.000005323 -0.000027046 4 6 0.000009014 0.000008263 -0.000001568 5 1 -0.000010236 -0.000006616 -0.000000545 6 6 0.000039371 0.000003580 0.000011131 7 1 -0.000008034 0.000001137 -0.000003438 8 6 0.000018931 -0.000008709 -0.000004309 9 1 0.000002020 0.000001213 0.000005297 10 1 0.000001270 -0.000001442 -0.000004745 11 7 -0.000036238 -0.000003195 -0.000009376 12 6 0.000012550 0.000012666 0.000014113 13 6 -0.000013372 -0.000022946 0.000005242 14 6 -0.000007035 -0.000022973 0.000006048 15 6 0.000021839 0.000003879 0.000028511 16 1 0.000003240 -0.000005868 0.000004858 17 6 -0.000013019 0.000018117 -0.000017360 18 1 -0.000005468 0.000004488 0.000002443 19 6 0.000010059 0.000024381 0.000005617 20 1 -0.000000503 0.000001615 0.000006031 21 1 0.000002333 0.000005796 0.000007601 22 1 -0.000000007 0.000001825 0.000009340 23 6 0.000011413 -0.000011045 -0.000000200 24 6 -0.000018114 0.000022466 -0.000005064 25 6 -0.000011752 0.000023296 -0.000006583 26 6 0.000025216 0.000003282 -0.000025510 27 1 0.000004089 0.000007363 -0.000001792 28 6 -0.000008360 -0.000020796 0.000017425 29 1 -0.000005817 -0.000004081 -0.000002233 30 6 0.000013970 -0.000020483 -0.000001918 31 1 0.000000769 -0.000000491 -0.000002852 32 1 0.000002834 -0.000004292 -0.000005731 33 1 0.000000328 -0.000000893 -0.000006409 34 6 0.000003343 -0.000014669 0.000000585 35 6 -0.000001662 -0.000004503 0.000000887 36 6 -0.000006677 0.000007538 0.000001350 37 1 0.000014982 0.000000308 0.000000123 38 6 -0.000022556 -0.000014809 0.000021785 39 6 0.000026989 0.000007373 0.000028357 40 6 -0.000003493 -0.000018740 0.000005862 41 6 -0.000041174 0.000033640 -0.000003820 42 1 -0.000007151 0.000000819 0.000000177 43 6 -0.000026898 -0.000023192 -0.000035521 44 6 0.000021241 0.000019661 -0.000028125 45 1 -0.000009144 -0.000002238 0.000008345 46 6 0.000033801 -0.000018745 -0.000011679 47 1 0.000007845 0.000003587 0.000004204 48 6 -0.000037089 0.000004786 0.000007792 49 6 0.000043168 -0.000062887 -0.000024603 50 6 -0.000001322 0.000038320 0.000013637 51 7 -0.000036379 0.000042052 0.000023151 52 7 -0.000010394 -0.000035833 -0.000018226 53 7 -0.000001292 0.000011103 -0.000024770 54 1 0.000018902 0.000016889 0.000002615 55 7 0.000003987 0.000008965 0.000080747 56 1 -0.000009059 -0.000012022 -0.000052492 57 7 0.000006350 -0.000014192 0.000020443 58 1 0.000009799 0.000014850 0.000000599 59 6 -0.000005500 -0.000007922 -0.000039736 60 1 0.000008942 0.000002843 -0.000007086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080747 RMS 0.000018240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061252 RMS 0.000010025 Search for a local minimum. Step number 7 out of a maximum of 337 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= -5.69D-07 DEPred=-4.39D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00852 0.01386 0.01402 0.01424 Eigenvalues --- 0.01506 0.01647 0.01769 0.01794 0.01856 Eigenvalues --- 0.01864 0.01865 0.01873 0.01885 0.01889 Eigenvalues --- 0.01928 0.01930 0.01954 0.01979 0.01997 Eigenvalues --- 0.02018 0.02026 0.02030 0.02045 0.02057 Eigenvalues --- 0.02065 0.02069 0.02086 0.02088 0.02095 Eigenvalues --- 0.02106 0.02116 0.02132 0.02138 0.02142 Eigenvalues --- 0.02144 0.02145 0.02151 0.02158 0.02167 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02181 Eigenvalues --- 0.02182 0.02190 0.02191 0.02192 0.02192 Eigenvalues --- 0.02199 0.02227 0.02385 0.02387 0.03581 Eigenvalues --- 0.04906 0.04907 0.04975 0.06518 0.14863 Eigenvalues --- 0.15541 0.15620 0.15862 0.15945 0.15971 Eigenvalues --- 0.15981 0.15989 0.15995 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16042 Eigenvalues --- 0.16220 0.21992 0.21999 0.22000 0.22000 Eigenvalues --- 0.22007 0.22815 0.22916 0.23088 0.23342 Eigenvalues --- 0.23440 0.23477 0.23597 0.23711 0.23949 Eigenvalues --- 0.24205 0.24499 0.24804 0.24970 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25018 0.25059 0.25311 0.28190 0.35235 Eigenvalues --- 0.35422 0.35469 0.35472 0.35476 0.35490 Eigenvalues --- 0.35538 0.35556 0.35564 0.35597 0.35614 Eigenvalues --- 0.35616 0.35628 0.35643 0.35692 0.36142 Eigenvalues --- 0.36158 0.36299 0.36462 0.37274 0.37562 Eigenvalues --- 0.39850 0.40441 0.40568 0.41205 0.41249 Eigenvalues --- 0.41570 0.41763 0.41903 0.41938 0.41974 Eigenvalues --- 0.42013 0.42104 0.42220 0.42222 0.42256 Eigenvalues --- 0.43174 0.43458 0.44088 0.44767 0.44885 Eigenvalues --- 0.45037 0.45373 0.45751 0.45766 0.45806 Eigenvalues --- 0.46116 0.46130 0.46255 0.46416 0.46585 Eigenvalues --- 0.46617 0.46745 0.46771 0.46795 0.46890 Eigenvalues --- 0.47128 0.47889 0.48510 0.48954 0.50377 Eigenvalues --- 0.50614 0.63525 1.29722 1.34080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.34057333D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38259 -0.20033 -0.32016 0.09900 0.03890 Iteration 1 RMS(Cart)= 0.00243567 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65653 0.00002 0.00005 0.00001 0.00006 2.65659 R2 2.65748 0.00000 0.00000 -0.00002 -0.00002 2.65746 R3 2.75509 0.00002 -0.00005 0.00006 0.00000 2.75510 R4 2.62293 0.00002 -0.00008 0.00003 -0.00004 2.62289 R5 2.05003 0.00000 0.00001 0.00000 0.00001 2.05004 R6 2.61870 0.00004 -0.00004 0.00006 0.00001 2.61872 R7 2.04814 0.00000 0.00002 0.00000 0.00002 2.04816 R8 2.65012 0.00002 0.00006 0.00001 0.00007 2.65019 R9 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R10 2.65411 0.00000 0.00003 -0.00002 0.00002 2.65412 R11 2.04672 0.00000 0.00000 0.00000 0.00001 2.04672 R12 2.67362 -0.00001 -0.00003 -0.00002 -0.00006 2.67356 R13 2.68970 0.00001 0.00000 0.00002 0.00002 2.68972 R14 2.68903 0.00001 0.00000 0.00002 0.00002 2.68905 R15 2.64797 0.00001 0.00003 -0.00002 0.00001 2.64798 R16 2.64846 0.00001 0.00002 -0.00001 0.00001 2.64847 R17 2.63026 0.00003 -0.00003 0.00003 0.00000 2.63025 R18 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 R19 2.63000 0.00003 -0.00002 0.00002 0.00000 2.63001 R20 2.04744 0.00000 0.00000 0.00001 0.00001 2.04745 R21 2.63506 0.00003 0.00000 0.00002 0.00002 2.63508 R22 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R23 2.63522 0.00003 -0.00001 0.00003 0.00001 2.63523 R24 2.04926 0.00000 0.00001 0.00000 0.00000 2.04927 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64835 0.00001 0.00002 -0.00001 0.00001 2.64836 R27 2.64868 0.00000 0.00002 -0.00002 0.00000 2.64868 R28 2.63003 0.00003 -0.00003 0.00002 0.00000 2.63003 R29 2.04706 0.00001 0.00000 0.00001 0.00001 2.04707 R30 2.62992 0.00003 -0.00002 0.00003 0.00001 2.62993 R31 2.04711 0.00001 0.00000 0.00001 0.00001 2.04712 R32 2.63508 0.00003 -0.00001 0.00003 0.00002 2.63510 R33 2.04913 0.00000 0.00000 0.00000 0.00000 2.04914 R34 2.63517 0.00003 -0.00001 0.00002 0.00001 2.63518 R35 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R36 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R37 2.63500 0.00000 0.00004 0.00000 0.00004 2.63504 R38 2.63467 0.00002 -0.00007 0.00000 -0.00006 2.63461 R39 2.67105 0.00002 -0.00007 0.00003 -0.00004 2.67102 R40 2.03635 0.00000 0.00002 0.00000 0.00001 2.03636 R41 2.64692 0.00000 0.00027 -0.00004 0.00023 2.64715 R42 2.59411 0.00002 -0.00013 0.00002 -0.00012 2.59399 R43 2.66154 0.00001 -0.00007 -0.00001 -0.00008 2.66145 R44 2.60218 0.00003 -0.00013 0.00005 -0.00008 2.60210 R45 2.70817 0.00000 -0.00004 0.00000 -0.00004 2.70813 R46 2.57763 0.00001 -0.00008 0.00001 -0.00006 2.57757 R47 2.65945 0.00002 0.00012 0.00001 0.00013 2.65958 R48 2.65612 0.00002 0.00014 0.00001 0.00014 2.65626 R49 2.03613 0.00000 -0.00001 0.00000 -0.00001 2.03613 R50 2.63522 0.00002 -0.00011 0.00001 -0.00010 2.63513 R51 2.66743 -0.00001 -0.00001 -0.00001 -0.00002 2.66741 R52 2.63836 0.00003 -0.00014 0.00007 -0.00007 2.63829 R53 2.64512 0.00002 0.00007 0.00004 0.00012 2.64524 R54 2.63589 0.00000 -0.00012 0.00000 -0.00013 2.63577 R55 2.03869 0.00000 0.00001 -0.00001 0.00000 2.03869 R56 2.05354 0.00001 0.00002 0.00000 0.00003 2.05357 R57 2.60460 0.00004 -0.00002 0.00009 0.00007 2.60467 R58 2.69145 -0.00002 -0.00005 -0.00004 -0.00009 2.69136 R59 2.68607 0.00000 0.00005 -0.00002 0.00003 2.68611 R60 2.18737 0.00006 -0.00002 0.00003 0.00001 2.18739 R61 2.18726 0.00004 -0.00002 0.00002 0.00000 2.18726 R62 1.90092 0.00002 0.00002 0.00001 0.00003 1.90094 R63 1.90119 0.00002 0.00001 -0.00001 0.00000 1.90119 R64 1.90393 0.00002 0.00001 0.00000 0.00001 1.90394 R65 2.03875 0.00000 0.00001 0.00000 0.00001 2.03875 A1 2.04604 0.00001 0.00002 0.00003 0.00006 2.04610 A2 2.12713 -0.00001 -0.00005 -0.00003 -0.00008 2.12705 A3 2.11002 0.00000 0.00003 -0.00001 0.00002 2.11004 A4 2.12150 -0.00001 -0.00001 -0.00003 -0.00004 2.12146 A5 2.09574 -0.00001 -0.00015 -0.00002 -0.00017 2.09556 A6 2.06478 0.00002 0.00016 0.00005 0.00021 2.06499 A7 2.12077 0.00000 -0.00001 -0.00002 -0.00003 2.12074 A8 2.08572 0.00000 -0.00011 -0.00001 -0.00012 2.08560 A9 2.07611 0.00001 0.00012 0.00003 0.00015 2.07626 A10 2.10734 0.00000 -0.00001 0.00000 -0.00001 2.10734 A11 2.08940 0.00000 0.00010 -0.00001 0.00009 2.08949 A12 2.08635 0.00000 -0.00009 0.00001 -0.00008 2.08626 A13 2.10881 0.00000 -0.00001 -0.00001 -0.00001 2.10880 A14 2.08910 0.00000 0.00010 -0.00002 0.00008 2.08918 A15 2.08518 0.00000 -0.00009 0.00003 -0.00007 2.08512 A16 2.06191 0.00000 0.00001 0.00001 0.00002 2.06193 A17 2.11057 0.00000 -0.00001 0.00000 -0.00001 2.11056 A18 2.11071 0.00000 0.00000 -0.00001 -0.00001 2.11070 A19 2.09558 0.00001 0.00000 0.00005 0.00005 2.09563 A20 2.09852 0.00001 0.00003 0.00003 0.00006 2.09858 A21 2.08908 -0.00002 -0.00004 -0.00008 -0.00011 2.08897 A22 2.10273 0.00000 0.00000 -0.00002 -0.00002 2.10271 A23 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10309 A24 2.07735 0.00001 0.00001 0.00002 0.00003 2.07738 A25 2.09951 0.00000 -0.00001 0.00000 -0.00001 2.09950 A26 2.08528 0.00000 -0.00009 0.00002 -0.00007 2.08521 A27 2.09839 0.00000 0.00010 -0.00002 0.00008 2.09847 A28 2.09984 0.00000 -0.00001 0.00000 -0.00002 2.09982 A29 2.08565 0.00000 -0.00008 0.00002 -0.00005 2.08559 A30 2.09770 0.00000 0.00009 -0.00002 0.00007 2.09777 A31 2.10418 0.00000 0.00000 -0.00001 -0.00002 2.10416 A32 2.08333 0.00001 0.00001 0.00002 0.00003 2.08336 A33 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A34 2.10381 0.00000 0.00000 -0.00001 -0.00001 2.10380 A35 2.08365 0.00001 0.00000 0.00002 0.00002 2.08367 A36 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A37 2.08157 0.00000 0.00002 0.00001 0.00003 2.08160 A38 2.10082 0.00000 -0.00001 -0.00001 -0.00001 2.10081 A39 2.10079 0.00000 -0.00001 0.00000 -0.00001 2.10078 A40 2.10198 -0.00001 -0.00003 -0.00004 -0.00007 2.10191 A41 2.10408 0.00000 0.00002 0.00001 0.00003 2.10411 A42 2.07712 0.00001 0.00001 0.00003 0.00003 2.07715 A43 2.09968 0.00000 -0.00001 0.00000 -0.00001 2.09967 A44 2.08537 0.00000 -0.00009 0.00002 -0.00006 2.08531 A45 2.09813 0.00000 0.00009 -0.00002 0.00007 2.09820 A46 2.09960 0.00000 -0.00001 -0.00001 -0.00002 2.09958 A47 2.08584 0.00000 -0.00008 0.00002 -0.00005 2.08578 A48 2.09775 0.00000 0.00009 -0.00001 0.00008 2.09782 A49 2.10433 -0.00001 0.00000 -0.00002 -0.00002 2.10431 A50 2.08305 0.00001 0.00001 0.00003 0.00004 2.08308 A51 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A52 2.10437 0.00000 0.00000 -0.00001 -0.00001 2.10436 A53 2.08314 0.00000 0.00000 0.00002 0.00002 2.08316 A54 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A55 2.08116 0.00000 0.00002 0.00001 0.00003 2.08118 A56 2.10117 0.00000 -0.00001 0.00000 -0.00001 2.10116 A57 2.10086 0.00000 -0.00001 -0.00001 -0.00002 2.10084 A58 2.26042 0.00000 0.00000 0.00001 0.00001 2.26043 A59 2.12017 0.00000 0.00000 0.00001 0.00001 2.12018 A60 1.90245 0.00000 0.00000 -0.00002 -0.00002 1.90243 A61 1.84789 0.00001 0.00001 0.00002 0.00003 1.84792 A62 2.18825 -0.00002 -0.00007 -0.00008 -0.00016 2.18809 A63 2.24599 0.00001 0.00005 0.00006 0.00011 2.24610 A64 1.90429 0.00000 -0.00003 -0.00001 -0.00004 1.90425 A65 2.50439 0.00000 0.00009 0.00001 0.00010 2.50450 A66 1.87447 0.00000 -0.00006 -0.00001 -0.00007 1.87441 A67 1.90543 0.00000 -0.00005 -0.00001 -0.00005 1.90538 A68 1.87065 0.00000 -0.00006 0.00000 -0.00006 1.87059 A69 2.50694 0.00000 0.00011 0.00001 0.00013 2.50706 A70 2.14543 0.00000 0.00008 0.00003 0.00011 2.14553 A71 2.27449 0.00000 -0.00003 0.00001 -0.00003 2.27446 A72 1.86324 0.00000 -0.00004 -0.00004 -0.00008 1.86316 A73 2.18666 -0.00001 -0.00008 -0.00003 -0.00010 2.18656 A74 1.88772 0.00000 -0.00002 0.00002 0.00000 1.88773 A75 2.20863 0.00001 0.00010 0.00000 0.00010 2.20873 A76 2.33500 0.00001 0.00000 0.00004 0.00004 2.33504 A77 1.84956 -0.00001 -0.00002 -0.00005 -0.00007 1.84949 A78 2.09862 0.00000 0.00002 0.00001 0.00003 2.09865 A79 2.26834 -0.00001 -0.00005 0.00000 -0.00005 2.26830 A80 2.11380 0.00002 0.00007 0.00007 0.00014 2.11394 A81 1.90085 -0.00001 -0.00002 -0.00007 -0.00009 1.90077 A82 1.84627 0.00001 0.00002 0.00004 0.00006 1.84633 A83 2.24144 0.00001 0.00000 0.00001 0.00001 2.24144 A84 2.19421 -0.00001 -0.00003 -0.00003 -0.00006 2.19415 A85 2.01982 -0.00002 -0.00010 -0.00006 -0.00015 2.01966 A86 2.25978 0.00002 0.00009 0.00011 0.00019 2.25997 A87 2.00359 0.00000 0.00001 -0.00005 -0.00004 2.00355 A88 2.08842 0.00000 0.00009 -0.00003 0.00006 2.08848 A89 2.14978 0.00001 -0.00019 0.00009 -0.00010 2.14967 A90 2.04499 -0.00001 0.00011 -0.00007 0.00004 2.04503 A91 1.89915 0.00000 0.00009 0.00001 0.00010 1.89924 A92 2.16111 -0.00001 -0.00012 0.00001 -0.00011 2.16100 A93 2.19692 0.00001 0.00009 0.00011 0.00021 2.19712 A94 1.89759 0.00000 0.00011 0.00004 0.00015 1.89775 A95 2.20189 0.00000 0.00007 0.00011 0.00018 2.20207 A96 2.16871 0.00000 0.00000 0.00013 0.00013 2.16884 A97 1.93507 0.00001 0.00008 0.00004 0.00012 1.93519 A98 2.17068 -0.00001 -0.00004 0.00001 -0.00003 2.17065 A99 2.17235 0.00000 0.00001 0.00000 0.00001 2.17236 A100 1.88916 0.00000 0.00001 0.00002 0.00003 1.88919 A101 2.19282 -0.00001 -0.00005 -0.00001 -0.00006 2.19276 A102 2.20037 0.00001 0.00004 0.00000 0.00004 2.20041 A103 3.12945 0.00000 0.00004 -0.00019 -0.00014 3.12931 A104 3.12212 -0.00001 0.00017 -0.00039 -0.00023 3.12189 A105 3.14339 0.00000 -0.00003 0.00004 0.00001 3.14340 A106 3.14214 0.00000 0.00001 -0.00004 -0.00003 3.14212 D1 -0.00042 0.00000 0.00003 0.00003 0.00006 -0.00036 D2 -3.08910 0.00000 0.00007 0.00000 0.00007 -3.08903 D3 3.13759 0.00000 0.00006 0.00002 0.00008 3.13767 D4 0.04891 0.00000 0.00010 -0.00001 0.00009 0.04900 D5 -0.00108 0.00000 -0.00003 0.00003 0.00000 -0.00107 D6 -3.10561 0.00000 -0.00002 0.00001 -0.00001 -3.10562 D7 -3.13913 0.00000 -0.00006 0.00004 -0.00002 -3.13915 D8 0.03953 0.00000 -0.00005 0.00002 -0.00003 0.03950 D9 -2.72468 0.00002 0.00123 0.00105 0.00228 -2.72240 D10 0.39610 0.00002 0.00108 0.00114 0.00222 0.39832 D11 0.41320 0.00002 0.00126 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3.13191 0.00000 -0.00003 0.00000 -0.00003 3.13188 D49 0.01280 0.00000 0.00004 -0.00007 -0.00004 0.01276 D50 3.14145 0.00000 0.00005 -0.00004 0.00001 3.14146 D51 -3.13172 0.00000 0.00006 -0.00009 -0.00004 -3.13176 D52 -0.00307 0.00000 0.00007 -0.00005 0.00001 -0.00306 D53 0.01379 0.00000 0.00003 -0.00005 -0.00002 0.01377 D54 3.13869 0.00000 0.00004 -0.00004 0.00000 3.13870 D55 -3.12622 0.00000 0.00006 -0.00006 0.00000 -3.12622 D56 -0.00131 0.00000 0.00006 -0.00004 0.00002 -0.00129 D57 -0.00717 0.00000 -0.00001 0.00001 0.00001 -0.00717 D58 3.13632 0.00000 -0.00002 0.00005 0.00003 3.13635 D59 -3.13574 0.00000 -0.00002 -0.00002 -0.00004 -3.13578 D60 0.00776 0.00000 -0.00003 0.00001 -0.00002 0.00774 D61 -0.00610 0.00000 -0.00003 0.00005 0.00002 -0.00608 D62 3.13359 0.00000 -0.00002 0.00002 0.00000 3.13359 D63 -3.13090 0.00000 -0.00003 0.00003 0.00000 -3.13090 D64 0.00879 0.00000 -0.00003 0.00000 -0.00002 0.00877 D65 3.13200 0.00000 -0.00004 0.00000 -0.00004 3.13196 D66 -0.00703 0.00000 -0.00006 0.00002 -0.00004 -0.00706 D67 -0.00569 0.00000 -0.00003 0.00004 0.00001 -0.00568 D68 3.13846 0.00000 -0.00005 0.00007 0.00002 3.13848 D69 3.13768 0.00000 0.00001 0.00006 0.00007 3.13775 D70 -0.00442 0.00000 -0.00001 0.00008 0.00008 -0.00434 D71 -0.00782 0.00000 0.00000 0.00002 0.00002 -0.00780 D72 3.13327 0.00000 -0.00002 0.00004 0.00002 3.13329 D73 0.01342 0.00000 0.00004 -0.00007 -0.00003 0.01340 D74 3.14105 0.00000 0.00005 -0.00003 0.00002 3.14106 D75 -3.13075 0.00000 0.00005 -0.00009 -0.00003 -3.13079 D76 -0.00313 0.00000 0.00007 -0.00006 0.00001 -0.00312 D77 0.01380 0.00000 0.00003 -0.00006 -0.00003 0.01377 D78 3.13968 0.00000 0.00005 -0.00003 0.00001 3.13969 D79 -3.12728 0.00000 0.00005 -0.00008 -0.00003 -3.12731 D80 -0.00140 0.00000 0.00006 -0.00006 0.00001 -0.00140 D81 -0.00749 0.00000 -0.00001 0.00002 0.00001 -0.00748 D82 3.13521 0.00000 -0.00001 0.00003 0.00002 3.13524 D83 -3.13501 0.00000 -0.00002 -0.00001 -0.00003 -3.13504 D84 0.00770 0.00000 -0.00002 0.00000 -0.00002 0.00767 D85 -0.00611 0.00000 -0.00003 0.00004 0.00002 -0.00609 D86 3.13437 0.00000 -0.00003 0.00003 0.00000 3.13438 D87 -3.13187 0.00000 -0.00004 0.00001 -0.00003 -3.13190 D88 0.00861 0.00000 -0.00004 0.00001 -0.00004 0.00857 D89 3.13998 0.00000 -0.00024 0.00004 -0.00021 3.13977 D90 0.04424 0.00000 0.00003 0.00004 0.00007 0.04430 D91 0.01716 0.00000 -0.00011 -0.00004 -0.00015 0.01701 D92 -3.07859 0.00000 0.00016 -0.00004 0.00012 -3.07846 D93 3.13276 0.00000 0.00021 -0.00001 0.00021 3.13297 D94 0.22211 0.00000 -0.00012 -0.00055 -0.00066 0.22144 D95 -0.02581 0.00000 0.00009 0.00006 0.00016 -0.02565 D96 -2.93647 0.00000 -0.00024 -0.00048 -0.00071 -2.93718 D97 -0.00262 0.00000 0.00009 0.00000 0.00009 -0.00253 D98 3.12861 0.00000 -0.00008 -0.00003 -0.00012 3.12849 D99 3.09108 0.00000 -0.00020 0.00000 -0.00021 3.09087 D100 -0.06087 -0.00001 -0.00037 -0.00004 -0.00042 -0.06129 D101 -3.13952 -0.00001 -0.00019 -0.00022 -0.00041 -3.13993 D102 -0.01293 0.00000 -0.00003 0.00003 0.00000 -0.01293 D103 0.00853 0.00000 -0.00009 -0.00020 -0.00028 0.00825 D104 3.13512 0.00000 0.00007 0.00006 0.00013 3.13525 D105 3.13615 0.00001 0.00032 0.00024 0.00056 3.13671 D106 0.17434 -0.00001 -0.00078 -0.00144 -0.00223 0.17212 D107 -0.01570 0.00000 0.00015 0.00020 0.00035 -0.01535 D108 -2.97751 -0.00002 -0.00095 -0.00148 -0.00243 -2.97994 D109 0.00189 0.00000 -0.00002 0.00012 0.00010 0.00199 D110 -3.08739 0.00000 0.00014 -0.00020 -0.00006 -3.08745 D111 -3.11552 -0.00001 -0.00027 -0.00030 -0.00056 -3.11608 D112 0.07839 -0.00001 -0.00011 -0.00062 -0.00073 0.07767 D113 0.02359 0.00000 -0.00004 -0.00006 -0.00010 0.02349 D114 2.92830 0.00000 0.00027 0.00048 0.00074 2.92905 D115 3.14127 0.00001 0.00021 0.00035 0.00056 -3.14135 D116 -0.23720 0.00000 0.00051 0.00089 0.00140 -0.23579 D117 -0.26534 0.00000 -0.00004 0.00064 0.00060 -0.26474 D118 2.89955 -0.00001 -0.00015 0.00043 0.00027 2.89982 D119 2.86683 -0.00001 0.00012 0.00037 0.00049 2.86732 D120 -0.25147 -0.00001 0.00001 0.00015 0.00016 -0.25131 D121 3.14037 0.00000 -0.00007 0.00000 -0.00008 3.14030 D122 -0.10551 0.00000 0.00043 0.00059 0.00102 -0.10449 D123 0.00628 0.00000 -0.00020 0.00021 0.00002 0.00630 D124 3.04358 0.00001 0.00030 0.00081 0.00112 3.04470 D125 -3.13777 0.00000 0.00000 -0.00010 -0.00010 -3.13788 D126 -0.03810 0.00000 -0.00013 0.00023 0.00010 -0.03800 D127 -0.00443 -0.00001 0.00014 -0.00034 -0.00020 -0.00464 D128 3.09524 0.00000 0.00001 -0.00001 0.00000 3.09524 D129 0.01787 0.00000 -0.00009 -0.00004 -0.00012 0.01774 D130 -3.12053 0.00000 -0.00015 -0.00010 -0.00025 -3.12078 D131 3.14108 -0.00001 -0.00003 -0.00015 -0.00017 3.14091 D132 0.00269 -0.00001 -0.00009 -0.00021 -0.00030 0.00239 D133 0.00103 0.00001 -0.00003 0.00035 0.00032 0.00135 D134 -3.09841 0.00000 0.00010 0.00001 0.00011 -3.09830 D135 3.12395 0.00000 0.00003 0.00023 0.00026 3.12421 D136 0.02451 0.00000 0.00016 -0.00010 0.00006 0.02457 D137 -3.11840 0.00000 -0.00002 -0.00008 -0.00011 -3.11850 D138 0.02431 0.00000 0.00000 -0.00010 -0.00010 0.02421 D139 0.01964 0.00000 0.00005 -0.00001 0.00003 0.01967 D140 -3.12084 0.00000 0.00007 -0.00003 0.00004 -3.12080 D141 -0.00564 0.00000 0.00018 -0.00001 0.00018 -0.00546 D142 -3.04282 0.00000 -0.00032 -0.00060 -0.00092 -3.04374 D143 3.13863 0.00000 0.00013 -0.00006 0.00007 3.13870 D144 0.10145 0.00000 -0.00037 -0.00066 -0.00103 0.10042 D145 -3.13205 0.00000 0.00001 -0.00019 -0.00018 -3.13223 D146 -0.04094 0.00000 -0.00015 0.00012 -0.00003 -0.04096 D147 -0.01153 0.00000 0.00011 0.00001 0.00012 -0.01142 D148 3.07958 0.00000 -0.00004 0.00032 0.00028 3.07985 D149 3.13995 0.00000 -0.00007 0.00005 -0.00003 3.13992 D150 -0.17722 0.00002 0.00101 0.00168 0.00270 -0.17452 D151 0.01722 0.00000 -0.00016 -0.00013 -0.00030 0.01693 D152 2.98324 0.00002 0.00092 0.00151 0.00243 2.98567 D153 3.14142 0.00000 -0.00004 0.00007 0.00004 3.14146 D154 -0.00087 0.00000 0.00001 -0.00003 -0.00001 -0.00088 D155 0.00093 0.00000 -0.00001 0.00006 0.00005 0.00097 D156 -3.14136 0.00000 0.00004 -0.00004 -0.00001 -3.14137 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014235 0.001800 NO RMS Displacement 0.002436 0.001200 NO Predicted change in Energy=-2.289676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561656 -0.241493 -0.081967 2 6 0 2.187708 0.832755 0.574033 3 6 0 2.394375 -1.194377 -0.695308 4 6 0 3.569938 0.951291 0.617172 5 1 0 1.591435 1.567750 1.104228 6 6 0 3.774985 -1.081117 -0.657429 7 1 0 1.950236 -2.019466 -1.239989 8 6 0 4.390945 -0.003845 0.000370 9 1 0 4.021336 1.782610 1.144583 10 1 0 4.388165 -1.824240 -1.152239 11 7 0 5.800201 0.115106 0.038783 12 6 0 6.411859 1.393600 -0.092445 13 6 0 7.469857 1.764896 0.747962 14 6 0 5.968131 2.297718 -1.067076 15 6 0 8.072272 3.011954 0.609227 16 1 0 7.817338 1.072458 1.505150 17 6 0 6.565739 3.548721 -1.188707 18 1 0 5.156624 2.015028 -1.726948 19 6 0 7.622804 3.913071 -0.355339 20 1 0 8.889760 3.283837 1.267722 21 1 0 6.212301 4.235530 -1.949858 22 1 0 8.090945 4.885071 -0.457416 23 6 0 6.612435 -1.040262 0.212804 24 6 0 7.781193 -1.206614 -0.542444 25 6 0 6.259023 -2.026018 1.144430 26 6 0 8.579690 -2.332130 -0.361913 27 1 0 8.059976 -0.450833 -1.266692 28 6 0 7.054931 -3.156037 1.306960 29 1 0 5.361387 -1.901842 1.738019 30 6 0 8.221047 -3.315737 0.559139 31 1 0 9.480430 -2.445466 -0.954915 32 1 0 6.768084 -3.908320 2.033414 33 1 0 8.841874 -4.193750 0.693125 34 6 0 0.110601 -0.375450 -0.127465 35 6 0 -0.669825 -1.517281 -0.304977 36 6 0 -2.012672 -1.078079 -0.264013 37 1 0 -0.292309 -2.521861 -0.402518 38 6 0 -2.035813 0.307794 -0.061315 39 6 0 -5.581304 -0.542688 -0.248275 40 6 0 -7.713626 -1.260220 -0.552084 41 6 0 -7.766645 0.029189 0.005068 42 1 0 -8.569002 -1.856331 -0.823980 43 6 0 -4.156303 -0.400111 -0.195727 44 6 0 -3.373393 0.746595 -0.018086 45 1 0 -3.745573 1.754668 0.077524 46 6 0 -8.821753 0.888781 0.379602 47 1 0 -8.524133 1.857294 0.772443 48 6 0 -10.183255 0.681800 0.322391 49 6 0 -11.070841 1.705563 0.761106 50 6 0 -10.767409 -0.520661 -0.160626 51 7 0 -11.780955 2.545856 1.120947 52 7 0 -11.222214 -1.507926 -0.558305 53 7 0 -0.727749 0.725853 0.039944 54 1 0 -0.410122 1.680021 0.015835 55 7 0 -3.315240 -1.500975 -0.357415 56 1 0 -3.629602 -2.456538 -0.372983 57 7 0 -6.439854 0.431107 0.170152 58 1 0 -6.154736 1.283743 0.624925 59 6 0 -6.373183 -1.611159 -0.708752 60 1 0 -6.002739 -2.525194 -1.146076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020035 0.0228953 0.0216207 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.4184582550 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.37D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000004 -0.000012 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) = -1561.50194517 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000043012 0.000003108 -0.000001740 2 6 -0.000041698 -0.000001778 0.000016152 3 6 -0.000050354 0.000002792 -0.000014731 4 6 0.000036420 -0.000001257 -0.000003932 5 1 0.000001097 -0.000000363 0.000001414 6 6 0.000048005 0.000011490 0.000009044 7 1 0.000002568 0.000000166 -0.000004897 8 6 0.000000171 -0.000003885 -0.000001354 9 1 -0.000006987 0.000002889 0.000005852 10 1 -0.000007474 -0.000003361 -0.000006485 11 7 -0.000028026 -0.000002212 -0.000001759 12 6 0.000017294 0.000018513 0.000007758 13 6 -0.000026359 -0.000028077 0.000001548 14 6 -0.000004359 -0.000029213 0.000012415 15 6 0.000020678 0.000007597 0.000021511 16 1 0.000007677 0.000001098 0.000005484 17 6 -0.000013458 0.000018551 -0.000012466 18 1 -0.000003567 0.000010798 0.000000832 19 6 0.000010278 0.000019498 0.000007031 20 1 -0.000002026 0.000000293 0.000007026 21 1 0.000002468 0.000004022 0.000007545 22 1 -0.000000238 0.000001803 0.000009551 23 6 0.000015373 -0.000015682 -0.000000695 24 6 -0.000028178 0.000023947 -0.000001314 25 6 -0.000009419 0.000030145 -0.000012063 26 6 0.000023593 0.000000503 -0.000018678 27 1 0.000009372 0.000001384 -0.000001750 28 6 -0.000007993 -0.000020854 0.000011921 29 1 -0.000002017 -0.000010263 -0.000000203 30 6 0.000013082 -0.000016872 -0.000002679 31 1 -0.000000862 0.000000587 -0.000003862 32 1 0.000002887 -0.000002439 -0.000005334 33 1 0.000000094 -0.000000892 -0.000006556 34 6 -0.000030721 -0.000047468 -0.000004794 35 6 0.000036271 -0.000012259 0.000005204 36 6 0.000001844 0.000097792 0.000003464 37 1 0.000007503 -0.000000467 -0.000005527 38 6 -0.000031641 -0.000103526 -0.000005316 39 6 -0.000011264 -0.000037409 -0.000017160 40 6 -0.000033464 0.000040386 0.000004632 41 6 -0.000061335 -0.000035625 -0.000014128 42 1 -0.000006517 -0.000005735 -0.000008555 43 6 0.000000017 0.000043470 -0.000020713 44 6 -0.000011996 0.000019425 -0.000022607 45 1 -0.000005455 -0.000001774 0.000013461 46 6 0.000029335 0.000006981 0.000003468 47 1 -0.000001224 0.000001312 0.000003027 48 6 -0.000004727 -0.000041090 -0.000016649 49 6 0.000034799 -0.000027662 -0.000008499 50 6 0.000015789 0.000039821 0.000016054 51 7 -0.000034284 0.000030120 0.000017919 52 7 -0.000016003 -0.000031971 -0.000017037 53 7 0.000035009 0.000052579 0.000002137 54 1 0.000004518 0.000011589 -0.000000605 55 7 -0.000018052 -0.000047166 0.000053379 56 1 -0.000000934 -0.000008079 -0.000035860 57 7 0.000037559 0.000036976 0.000030992 58 1 0.000003663 0.000006773 0.000007234 59 6 0.000038712 -0.000006873 -0.000007882 60 1 0.000001543 -0.000002159 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103526 RMS 0.000022327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050932 RMS 0.000010211 Search for a local minimum. Step number 8 out of a maximum of 337 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= -3.17D-07 DEPred=-2.29D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.65D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00530 0.01386 0.01407 0.01424 Eigenvalues --- 0.01503 0.01615 0.01763 0.01794 0.01858 Eigenvalues --- 0.01863 0.01865 0.01870 0.01885 0.01889 Eigenvalues --- 0.01929 0.01930 0.01957 0.01980 0.01995 Eigenvalues --- 0.02019 0.02027 0.02029 0.02044 0.02056 Eigenvalues --- 0.02069 0.02075 0.02086 0.02088 0.02095 Eigenvalues --- 0.02114 0.02115 0.02132 0.02136 0.02143 Eigenvalues --- 0.02144 0.02150 0.02152 0.02158 0.02171 Eigenvalues --- 0.02171 0.02172 0.02181 0.02181 0.02181 Eigenvalues --- 0.02190 0.02190 0.02192 0.02192 0.02198 Eigenvalues --- 0.02205 0.02240 0.02385 0.02396 0.03801 Eigenvalues --- 0.04906 0.04914 0.05010 0.06678 0.15136 Eigenvalues --- 0.15593 0.15686 0.15871 0.15946 0.15972 Eigenvalues --- 0.15980 0.15990 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16063 Eigenvalues --- 0.16380 0.21992 0.21999 0.22000 0.22001 Eigenvalues --- 0.22004 0.22817 0.22905 0.23107 0.23378 Eigenvalues --- 0.23471 0.23478 0.23659 0.23930 0.23937 Eigenvalues --- 0.24498 0.24624 0.24777 0.24978 0.24995 Eigenvalues --- 0.24998 0.25000 0.25000 0.25001 0.25002 Eigenvalues --- 0.25060 0.25213 0.25356 0.28965 0.35239 Eigenvalues --- 0.35422 0.35469 0.35472 0.35476 0.35490 Eigenvalues --- 0.35540 0.35556 0.35564 0.35597 0.35614 Eigenvalues --- 0.35616 0.35628 0.35643 0.35691 0.36143 Eigenvalues --- 0.36158 0.36301 0.36472 0.37370 0.38096 Eigenvalues --- 0.39875 0.40461 0.40623 0.41204 0.41301 Eigenvalues --- 0.41714 0.41841 0.41904 0.41939 0.41981 Eigenvalues --- 0.42025 0.42075 0.42221 0.42223 0.42306 Eigenvalues --- 0.43242 0.43502 0.44330 0.44803 0.44914 Eigenvalues --- 0.45093 0.45502 0.45758 0.45772 0.46113 Eigenvalues --- 0.46117 0.46143 0.46332 0.46419 0.46585 Eigenvalues --- 0.46667 0.46770 0.46775 0.46878 0.47127 Eigenvalues --- 0.47697 0.48391 0.48926 0.49641 0.50498 Eigenvalues --- 0.53848 0.57823 1.29734 1.32165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.54118603D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35697 -0.19531 -0.23559 0.00909 0.06484 Iteration 1 RMS(Cart)= 0.00178106 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000158 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 2.65659 0.00000 0.00003 -0.00002 0.00002 2.65661 R2 2.65746 -0.00001 -0.00001 -0.00002 -0.00003 2.65743 R3 2.75510 0.00002 0.00001 0.00005 0.00006 2.75515 R4 2.62289 0.00003 -0.00001 0.00003 0.00002 2.62291 R5 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R6 2.61872 0.00004 0.00003 0.00004 0.00007 2.61879 R7 2.04816 0.00000 0.00001 0.00000 0.00001 2.04817 R8 2.65019 0.00001 0.00005 0.00000 0.00005 2.65024 R9 2.04668 0.00000 0.00001 0.00000 0.00000 2.04669 R10 2.65412 0.00000 0.00001 0.00000 0.00001 2.65413 R11 2.04672 0.00000 0.00001 0.00000 0.00000 2.04673 R12 2.67356 0.00000 -0.00004 0.00000 -0.00004 2.67352 R13 2.68972 0.00002 0.00002 0.00003 0.00005 2.68977 R14 2.68905 0.00002 0.00001 0.00003 0.00005 2.68910 R15 2.64798 0.00000 0.00001 -0.00001 0.00000 2.64798 R16 2.64847 0.00000 0.00001 0.00000 0.00000 2.64847 R17 2.63025 0.00003 0.00001 0.00003 0.00004 2.63029 R18 2.04715 0.00000 0.00001 0.00000 0.00001 2.04716 R19 2.63001 0.00002 0.00002 0.00002 0.00004 2.63004 R20 2.04745 0.00000 0.00001 0.00000 0.00001 2.04745 R21 2.63508 0.00002 0.00003 0.00001 0.00004 2.63512 R22 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R23 2.63523 0.00002 0.00002 0.00001 0.00004 2.63527 R24 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64836 0.00000 0.00001 0.00000 0.00000 2.64836 R27 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R28 2.63003 0.00002 0.00001 0.00002 0.00004 2.63007 R29 2.04707 0.00000 0.00001 0.00000 0.00001 2.04708 R30 2.62993 0.00002 0.00002 0.00002 0.00004 2.62998 R31 2.04712 0.00000 0.00001 0.00000 0.00001 2.04713 R32 2.63510 0.00002 0.00003 0.00001 0.00004 2.63513 R33 2.04914 0.00000 0.00000 0.00000 0.00000 2.04913 R34 2.63518 0.00002 0.00002 0.00001 0.00003 2.63521 R35 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R36 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R37 2.63504 -0.00002 0.00000 -0.00003 -0.00003 2.63501 R38 2.63461 0.00003 0.00000 0.00001 0.00002 2.63463 R39 2.67102 0.00004 0.00001 0.00005 0.00006 2.67107 R40 2.03636 0.00000 0.00001 0.00000 0.00002 2.03638 R41 2.64715 -0.00005 0.00009 -0.00008 0.00002 2.64716 R42 2.59399 0.00003 -0.00003 0.00002 -0.00001 2.59398 R43 2.66145 0.00002 -0.00001 0.00001 0.00000 2.66145 R44 2.60210 0.00005 0.00000 0.00005 0.00005 2.60215 R45 2.70813 0.00001 -0.00001 0.00001 0.00000 2.70813 R46 2.57757 0.00002 -0.00001 0.00002 0.00000 2.57757 R47 2.65958 -0.00001 0.00005 0.00000 0.00005 2.65963 R48 2.65626 -0.00002 0.00007 -0.00004 0.00003 2.65629 R49 2.03613 0.00001 0.00000 0.00002 0.00002 2.03614 R50 2.63513 0.00004 -0.00001 0.00002 0.00001 2.63513 R51 2.66741 -0.00002 -0.00001 -0.00005 -0.00006 2.66735 R52 2.63829 0.00005 -0.00001 0.00006 0.00005 2.63834 R53 2.64524 0.00000 0.00004 0.00000 0.00005 2.64528 R54 2.63577 0.00003 -0.00004 0.00003 -0.00002 2.63575 R55 2.03869 0.00000 0.00001 0.00000 0.00001 2.03869 R56 2.05357 0.00000 0.00002 0.00000 0.00002 2.05359 R57 2.60467 0.00001 0.00004 -0.00001 0.00003 2.60470 R58 2.69136 0.00001 -0.00004 0.00002 -0.00002 2.69134 R59 2.68611 -0.00001 0.00002 -0.00002 0.00000 2.68611 R60 2.18739 0.00005 0.00002 0.00001 0.00003 2.18742 R61 2.18726 0.00004 0.00001 0.00001 0.00002 2.18728 R62 1.90094 0.00001 0.00004 0.00000 0.00003 1.90097 R63 1.90119 0.00001 0.00002 -0.00001 0.00001 1.90120 R64 1.90394 0.00001 0.00002 0.00000 0.00002 1.90396 R65 2.03875 0.00000 0.00001 0.00000 0.00001 2.03876 A1 2.04610 0.00001 0.00005 0.00002 0.00007 2.04617 A2 2.12705 0.00000 -0.00006 -0.00001 -0.00007 2.12698 A3 2.11004 -0.00001 0.00001 -0.00001 0.00000 2.11004 A4 2.12146 -0.00001 -0.00003 -0.00001 -0.00005 2.12142 A5 2.09556 0.00000 -0.00010 0.00002 -0.00008 2.09548 A6 2.06499 0.00000 0.00013 -0.00001 0.00013 2.06511 A7 2.12074 0.00000 -0.00002 -0.00001 -0.00003 2.12071 A8 2.08560 0.00001 -0.00006 0.00002 -0.00004 2.08556 A9 2.07626 0.00000 0.00008 -0.00001 0.00008 2.07634 A10 2.10734 0.00000 0.00000 0.00001 0.00000 2.10734 A11 2.08949 -0.00001 0.00004 -0.00004 0.00000 2.08949 A12 2.08626 0.00001 -0.00004 0.00003 0.00000 2.08626 A13 2.10880 0.00000 -0.00001 0.00000 -0.00001 2.10879 A14 2.08918 -0.00001 0.00003 -0.00005 -0.00002 2.08916 A15 2.08512 0.00001 -0.00002 0.00005 0.00002 2.08514 A16 2.06193 0.00000 0.00002 -0.00001 0.00001 2.06195 A17 2.11056 0.00000 -0.00001 -0.00001 -0.00002 2.11054 A18 2.11070 0.00000 -0.00001 0.00001 0.00001 2.11070 A19 2.09563 0.00000 0.00003 0.00000 0.00003 2.09566 A20 2.09858 0.00001 0.00004 0.00003 0.00007 2.09865 A21 2.08897 -0.00001 -0.00007 -0.00003 -0.00010 2.08887 A22 2.10271 0.00000 -0.00001 0.00001 -0.00001 2.10270 A23 2.10309 0.00000 -0.00001 -0.00001 -0.00002 2.10308 A24 2.07738 0.00000 0.00002 0.00000 0.00002 2.07740 A25 2.09950 0.00000 -0.00001 0.00000 0.00000 2.09950 A26 2.08521 0.00001 -0.00003 0.00004 0.00001 2.08521 A27 2.09847 -0.00001 0.00003 -0.00004 0.00000 2.09847 A28 2.09982 0.00000 -0.00001 0.00001 0.00000 2.09982 A29 2.08559 0.00001 -0.00002 0.00003 0.00001 2.08560 A30 2.09777 -0.00001 0.00003 -0.00004 -0.00001 2.09776 A31 2.10416 0.00000 -0.00001 0.00000 -0.00001 2.10415 A32 2.08336 0.00000 0.00002 0.00000 0.00002 2.08338 A33 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A34 2.10380 0.00000 -0.00001 0.00000 -0.00001 2.10378 A35 2.08367 0.00000 0.00002 0.00001 0.00002 2.08370 A36 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A37 2.08160 0.00000 0.00001 0.00000 0.00001 2.08161 A38 2.10081 0.00000 -0.00001 0.00000 -0.00001 2.10080 A39 2.10078 0.00000 -0.00001 0.00000 0.00000 2.10077 A40 2.10191 -0.00001 -0.00004 -0.00001 -0.00005 2.10186 A41 2.10411 0.00000 0.00002 0.00001 0.00003 2.10414 A42 2.07715 0.00000 0.00002 0.00000 0.00002 2.07717 A43 2.09967 0.00000 0.00000 0.00001 0.00001 2.09968 A44 2.08531 0.00001 -0.00003 0.00004 0.00001 2.08532 A45 2.09820 -0.00001 0.00003 -0.00004 -0.00002 2.09819 A46 2.09958 0.00000 -0.00001 0.00001 -0.00001 2.09957 A47 2.08578 0.00001 -0.00002 0.00003 0.00001 2.08579 A48 2.09782 -0.00001 0.00003 -0.00004 0.00000 2.09782 A49 2.10431 0.00000 -0.00001 0.00000 -0.00002 2.10429 A50 2.08308 0.00000 0.00002 0.00001 0.00003 2.08311 A51 2.09571 0.00000 -0.00001 0.00000 -0.00001 2.09570 A52 2.10436 0.00000 -0.00001 0.00000 -0.00001 2.10435 A53 2.08316 0.00000 0.00001 0.00000 0.00002 2.08318 A54 2.09556 0.00000 -0.00001 0.00000 -0.00001 2.09555 A55 2.08118 0.00000 0.00001 -0.00001 0.00001 2.08119 A56 2.10116 0.00000 -0.00001 0.00001 0.00000 2.10116 A57 2.10084 0.00000 -0.00001 0.00000 -0.00001 2.10083 A58 2.26043 0.00000 0.00001 0.00000 0.00001 2.26044 A59 2.12018 -0.00001 -0.00002 -0.00003 -0.00005 2.12013 A60 1.90243 0.00001 0.00001 0.00003 0.00004 1.90247 A61 1.84792 0.00000 0.00000 -0.00003 -0.00002 1.84790 A62 2.18809 0.00000 -0.00009 -0.00001 -0.00010 2.18799 A63 2.24610 0.00001 0.00007 0.00004 0.00011 2.24622 A64 1.90425 0.00001 -0.00001 0.00002 0.00001 1.90426 A65 2.50450 -0.00002 0.00003 -0.00002 0.00001 2.50451 A66 1.87441 0.00001 -0.00002 0.00000 -0.00002 1.87438 A67 1.90538 0.00001 -0.00002 0.00003 0.00001 1.90539 A68 1.87059 0.00000 -0.00002 0.00001 -0.00001 1.87058 A69 2.50706 -0.00002 0.00004 -0.00003 0.00001 2.50707 A70 2.14553 -0.00001 0.00002 -0.00002 0.00000 2.14554 A71 2.27446 0.00000 -0.00001 0.00000 -0.00001 2.27445 A72 1.86316 0.00001 -0.00001 0.00002 0.00001 1.86317 A73 2.18656 0.00000 -0.00006 0.00002 -0.00004 2.18652 A74 1.88773 0.00000 0.00001 -0.00001 0.00000 1.88773 A75 2.20873 0.00000 0.00006 -0.00001 0.00004 2.20878 A76 2.33504 -0.00001 0.00002 -0.00004 -0.00002 2.33502 A77 1.84949 0.00001 -0.00003 0.00003 0.00000 1.84949 A78 2.09865 0.00000 0.00000 0.00001 0.00002 2.09867 A79 2.26830 0.00000 -0.00004 0.00002 -0.00002 2.26828 A80 2.11394 0.00000 0.00006 0.00000 0.00005 2.11399 A81 1.90077 0.00000 -0.00002 -0.00001 -0.00003 1.90074 A82 1.84633 0.00000 0.00001 -0.00001 0.00000 1.84633 A83 2.24144 0.00001 0.00005 0.00000 0.00005 2.24149 A84 2.19415 0.00000 -0.00006 0.00002 -0.00004 2.19411 A85 2.01966 0.00001 -0.00009 0.00009 0.00000 2.01966 A86 2.25997 -0.00002 0.00010 -0.00011 -0.00001 2.25996 A87 2.00355 0.00001 -0.00001 0.00002 0.00001 2.00356 A88 2.08848 -0.00001 0.00003 -0.00003 -0.00001 2.08848 A89 2.14967 0.00001 -0.00004 0.00002 -0.00002 2.14965 A90 2.04503 0.00000 0.00002 0.00002 0.00003 2.04506 A91 1.89924 -0.00002 0.00001 -0.00003 -0.00002 1.89922 A92 2.16100 0.00001 -0.00014 0.00008 -0.00006 2.16094 A93 2.19712 0.00001 0.00005 0.00007 0.00012 2.19724 A94 1.89775 -0.00001 0.00005 0.00000 0.00005 1.89779 A95 2.20207 0.00001 0.00007 0.00009 0.00016 2.20223 A96 2.16884 0.00001 -0.00001 0.00016 0.00015 2.16899 A97 1.93519 -0.00002 0.00004 -0.00005 -0.00001 1.93518 A98 2.17065 0.00001 -0.00006 0.00007 0.00001 2.17066 A99 2.17236 0.00001 0.00002 0.00003 0.00005 2.17242 A100 1.88919 0.00000 0.00000 0.00000 0.00000 1.88919 A101 2.19276 0.00000 -0.00007 0.00004 -0.00003 2.19272 A102 2.20041 0.00000 0.00007 -0.00004 0.00003 2.20043 A103 3.12931 0.00001 -0.00007 0.00025 0.00018 3.12948 A104 3.12189 0.00000 0.00008 0.00004 0.00012 3.12201 A105 3.14340 0.00000 0.00000 -0.00003 -0.00002 3.14338 A106 3.14212 0.00000 -0.00001 0.00002 0.00001 3.14213 D1 -0.00036 0.00000 0.00003 0.00000 0.00003 -0.00034 D2 -3.08903 0.00000 0.00001 -0.00003 -0.00002 -3.08905 D3 3.13767 0.00000 0.00005 0.00001 0.00006 3.13773 D4 0.04900 0.00000 0.00003 -0.00003 0.00001 0.04901 D5 -0.00107 0.00000 0.00001 0.00004 0.00005 -0.00102 D6 -3.10562 0.00000 0.00000 0.00001 0.00001 -3.10560 D7 -3.13915 0.00000 -0.00001 0.00004 0.00002 -3.13912 D8 0.03950 0.00000 -0.00003 0.00001 -0.00002 0.03948 D9 -2.72240 0.00001 0.00143 0.00043 0.00186 -2.72054 D10 0.39832 0.00001 0.00137 0.00051 0.00188 0.40020 D11 0.41551 0.00001 0.00145 0.00044 0.00189 0.41739 D12 -2.74696 0.00001 0.00139 0.00052 0.00191 -2.74505 D13 0.00201 0.00000 -0.00002 -0.00004 -0.00007 0.00194 D14 -3.12444 0.00000 -0.00001 -0.00001 -0.00001 -3.12445 D15 3.09158 0.00000 -0.00002 -0.00001 -0.00003 3.09155 D16 -0.03487 0.00000 0.00000 0.00002 0.00003 -0.03484 D17 0.00088 0.00000 -0.00005 -0.00005 -0.00009 0.00079 D18 -3.12595 0.00000 0.00000 -0.00001 0.00000 -3.12595 D19 3.10562 0.00000 -0.00004 -0.00002 -0.00006 3.10557 D20 -0.02121 0.00000 0.00001 0.00002 0.00003 -0.02118 D21 -0.00217 0.00000 -0.00002 0.00004 0.00003 -0.00214 D22 3.13854 0.00000 -0.00003 0.00000 -0.00003 3.13851 D23 3.12431 0.00000 -0.00003 0.00001 -0.00003 3.12428 D24 -0.01817 0.00000 -0.00005 -0.00003 -0.00008 -0.01825 D25 0.00074 0.00000 0.00005 0.00000 0.00005 0.00080 D26 -3.13996 0.00000 0.00007 0.00004 0.00011 -3.13985 D27 3.12761 0.00000 0.00000 -0.00004 -0.00004 3.12757 D28 -0.01309 0.00000 0.00001 0.00000 0.00002 -0.01308 D29 -0.68022 0.00000 0.00039 0.00013 0.00052 -0.67971 D30 2.45787 0.00000 0.00032 0.00015 0.00046 2.45833 D31 2.46045 0.00000 0.00038 0.00009 0.00046 2.46092 D32 -0.68464 0.00000 0.00030 0.00011 0.00041 -0.68423 D33 2.37365 0.00000 -0.00018 -0.00021 -0.00039 2.37326 D34 -0.77195 0.00000 -0.00023 -0.00018 -0.00041 -0.77236 D35 -0.76446 0.00000 -0.00010 -0.00023 -0.00033 -0.76479 D36 2.37312 0.00000 -0.00015 -0.00020 -0.00036 2.37276 D37 2.40341 0.00000 -0.00011 -0.00013 -0.00024 2.40317 D38 -0.74220 0.00000 -0.00013 -0.00014 -0.00027 -0.74247 D39 -0.74167 0.00000 -0.00018 -0.00011 -0.00029 -0.74196 D40 2.39591 0.00000 -0.00021 -0.00012 -0.00033 2.39558 D41 3.13259 0.00000 -0.00004 0.00001 -0.00003 3.13257 D42 -0.00610 0.00000 -0.00002 0.00002 -0.00001 -0.00610 D43 -0.00505 0.00000 0.00001 -0.00001 0.00000 -0.00505 D44 3.13945 0.00000 0.00003 -0.00001 0.00002 3.13947 D45 3.13743 0.00000 0.00005 0.00002 0.00007 3.13749 D46 -0.00576 0.00000 0.00006 0.00001 0.00007 -0.00570 D47 -0.00812 0.00000 0.00000 0.00004 0.00004 -0.00808 D48 3.13188 0.00000 0.00001 0.00003 0.00004 3.13192 D49 0.01276 0.00000 -0.00001 -0.00003 -0.00004 0.01272 D50 3.14146 0.00000 0.00000 -0.00002 -0.00001 3.14145 D51 -3.13176 0.00000 -0.00003 -0.00003 -0.00006 -3.13182 D52 -0.00306 0.00000 -0.00001 -0.00002 -0.00004 -0.00309 D53 0.01377 0.00000 -0.00001 -0.00004 -0.00004 0.01372 D54 3.13870 0.00000 -0.00001 -0.00004 -0.00005 3.13865 D55 -3.12622 0.00000 -0.00001 -0.00003 -0.00004 -3.12626 D56 -0.00129 0.00000 -0.00002 -0.00003 -0.00005 -0.00134 D57 -0.00717 0.00000 0.00000 0.00003 0.00004 -0.00713 D58 3.13635 0.00000 0.00001 0.00002 0.00003 3.13638 D59 -3.13578 0.00000 -0.00001 0.00002 0.00001 -3.13577 D60 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D61 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D62 3.13359 0.00000 0.00000 0.00001 0.00001 3.13359 D63 -3.13090 0.00000 0.00001 0.00001 0.00001 -3.13089 D64 0.00877 0.00000 0.00000 0.00002 0.00001 0.00878 D65 3.13196 0.00000 -0.00003 0.00000 -0.00002 3.13193 D66 -0.00706 0.00000 0.00000 0.00001 0.00000 -0.00706 D67 -0.00568 0.00000 0.00000 0.00001 0.00001 -0.00567 D68 3.13848 0.00000 0.00003 0.00001 0.00004 3.13852 D69 3.13775 0.00000 0.00004 0.00003 0.00007 3.13782 D70 -0.00434 0.00000 0.00005 0.00003 0.00008 -0.00427 D71 -0.00780 0.00000 0.00001 0.00003 0.00003 -0.00777 D72 3.13329 0.00000 0.00003 0.00002 0.00004 3.13333 D73 0.01340 0.00000 -0.00001 -0.00004 -0.00004 0.01336 D74 3.14106 0.00000 0.00000 -0.00003 -0.00002 3.14104 D75 -3.13079 0.00000 -0.00003 -0.00004 -0.00007 -3.13086 D76 -0.00312 0.00000 -0.00002 -0.00003 -0.00005 -0.00317 D77 0.01377 0.00000 -0.00001 -0.00004 -0.00005 0.01372 D78 3.13969 0.00000 0.00000 -0.00004 -0.00004 3.13965 D79 -3.12731 0.00000 -0.00003 -0.00003 -0.00006 -3.12737 D80 -0.00140 0.00000 -0.00002 -0.00003 -0.00005 -0.00145 D81 -0.00748 0.00000 0.00000 0.00002 0.00003 -0.00745 D82 3.13524 0.00000 0.00001 0.00002 0.00003 3.13527 D83 -3.13504 0.00000 -0.00001 0.00001 0.00001 -3.13504 D84 0.00767 0.00000 0.00000 0.00001 0.00001 0.00768 D85 -0.00609 0.00000 0.00001 0.00001 0.00002 -0.00608 D86 3.13438 0.00000 0.00000 0.00002 0.00002 3.13439 D87 -3.13190 0.00000 0.00000 0.00002 0.00001 -3.13189 D88 0.00857 0.00000 -0.00001 0.00002 0.00001 0.00858 D89 3.13977 0.00000 -0.00003 -0.00003 -0.00006 3.13971 D90 0.04430 0.00000 0.00012 -0.00003 0.00009 0.04439 D91 0.01701 0.00000 0.00003 -0.00010 -0.00008 0.01693 D92 -3.07846 0.00000 0.00017 -0.00010 0.00007 -3.07839 D93 3.13297 0.00000 -0.00002 0.00007 0.00004 3.13301 D94 0.22144 0.00000 0.00027 -0.00043 -0.00016 0.22129 D95 -0.02565 0.00000 -0.00007 0.00013 0.00006 -0.02559 D96 -2.93718 0.00000 0.00023 -0.00036 -0.00014 -2.93732 D97 -0.00253 0.00000 0.00003 0.00004 0.00007 -0.00246 D98 3.12849 0.00000 -0.00022 0.00010 -0.00012 3.12838 D99 3.09087 0.00000 -0.00013 0.00004 -0.00009 3.09078 D100 -0.06129 0.00000 -0.00038 0.00010 -0.00027 -0.06156 D101 -3.13993 0.00000 -0.00022 -0.00011 -0.00033 -3.14026 D102 -0.01293 0.00000 -0.00007 0.00004 -0.00003 -0.01296 D103 0.00825 0.00000 -0.00006 -0.00015 -0.00022 0.00803 D104 3.13525 0.00000 0.00008 0.00000 0.00008 3.13533 D105 3.13671 0.00000 0.00032 0.00023 0.00055 3.13726 D106 0.17212 -0.00001 -0.00039 -0.00124 -0.00163 0.17048 D107 -0.01535 0.00000 0.00007 0.00029 0.00037 -0.01498 D108 -2.97994 -0.00001 -0.00064 -0.00118 -0.00182 -2.98176 D109 0.00199 0.00000 0.00003 -0.00004 -0.00002 0.00197 D110 -3.08745 0.00000 0.00011 -0.00028 -0.00017 -3.08761 D111 -3.11608 0.00000 -0.00021 -0.00029 -0.00050 -3.11658 D112 0.07767 -0.00001 -0.00012 -0.00053 -0.00065 0.07702 D113 0.02349 0.00000 0.00009 -0.00010 -0.00002 0.02348 D114 2.92905 0.00000 -0.00025 0.00041 0.00015 2.92920 D115 -3.14135 0.00000 0.00032 0.00014 0.00046 -3.14089 D116 -0.23579 0.00000 -0.00002 0.00065 0.00063 -0.23516 D117 -0.26474 0.00000 -0.00070 0.00050 -0.00021 -0.26494 D118 2.89982 -0.00001 -0.00080 0.00022 -0.00058 2.89924 D119 2.86732 0.00000 -0.00075 0.00067 -0.00008 2.86724 D120 -0.25131 -0.00001 -0.00084 0.00039 -0.00045 -0.25176 D121 3.14030 0.00000 -0.00002 -0.00019 -0.00022 3.14008 D122 -0.10449 0.00000 -0.00002 0.00042 0.00040 -0.10408 D123 0.00630 0.00000 0.00001 -0.00033 -0.00032 0.00598 D124 3.04470 0.00000 0.00001 0.00028 0.00030 3.04500 D125 -3.13788 0.00000 0.00006 0.00020 0.00025 -3.13762 D126 -0.03800 0.00000 -0.00006 0.00018 0.00012 -0.03788 D127 -0.00464 0.00001 0.00002 0.00035 0.00036 -0.00428 D128 3.09524 0.00000 -0.00010 0.00033 0.00023 3.09547 D129 0.01774 0.00000 -0.00004 -0.00005 -0.00009 0.01765 D130 -3.12078 0.00000 0.00001 -0.00012 -0.00011 -3.12089 D131 3.14091 0.00000 -0.00001 0.00011 0.00010 3.14101 D132 0.00239 0.00000 0.00004 0.00004 0.00008 0.00247 D133 0.00135 -0.00001 -0.00004 -0.00024 -0.00028 0.00107 D134 -3.09830 0.00000 0.00008 -0.00023 -0.00014 -3.09844 D135 3.12421 0.00000 -0.00001 -0.00007 -0.00008 3.12414 D136 0.02457 0.00000 0.00011 -0.00006 0.00006 0.02462 D137 -3.11850 0.00000 0.00016 -0.00010 0.00006 -3.11844 D138 0.02421 0.00000 0.00016 -0.00009 0.00007 0.02428 D139 0.01967 0.00000 0.00010 -0.00002 0.00008 0.01975 D140 -3.12080 0.00000 0.00010 -0.00001 0.00010 -3.12071 D141 -0.00546 0.00000 -0.00004 0.00018 0.00015 -0.00531 D142 -3.04374 0.00000 -0.00003 -0.00043 -0.00047 -3.04421 D143 3.13870 0.00000 0.00001 0.00012 0.00013 3.13883 D144 0.10042 0.00000 0.00001 -0.00049 -0.00048 0.09994 D145 -3.13223 0.00000 -0.00007 -0.00003 -0.00010 -3.13233 D146 -0.04096 0.00000 -0.00015 0.00020 0.00005 -0.04091 D147 -0.01142 0.00000 0.00002 0.00022 0.00024 -0.01118 D148 3.07985 0.00001 -0.00006 0.00045 0.00039 3.08024 D149 3.13992 0.00000 0.00002 -0.00010 -0.00008 3.13984 D150 -0.17452 0.00001 0.00072 0.00133 0.00205 -0.17247 D151 0.01693 0.00000 -0.00006 -0.00033 -0.00038 0.01654 D152 2.98567 0.00001 0.00065 0.00110 0.00175 2.98742 D153 3.14146 0.00000 0.00002 -0.00005 -0.00003 3.14143 D154 -0.00088 0.00000 -0.00001 0.00004 0.00004 -0.00084 D155 0.00097 0.00000 0.00002 -0.00003 -0.00001 0.00096 D156 -3.14137 0.00000 -0.00001 0.00006 0.00006 -3.14131 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010002 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.145681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561656 -0.241919 -0.081176 2 6 0 2.187703 0.832335 0.574842 3 6 0 2.394287 -1.194623 -0.694878 4 6 0 3.569942 0.951043 0.617612 5 1 0 1.591366 1.567127 1.105250 6 6 0 3.774930 -1.081228 -0.657283 7 1 0 1.950035 -2.019657 -1.239563 8 6 0 4.390918 -0.003947 0.000483 9 1 0 4.021380 1.782344 1.145020 10 1 0 4.388060 -1.824213 -1.152366 11 7 0 5.800144 0.115220 0.038507 12 6 0 6.411588 1.393902 -0.092157 13 6 0 7.469498 1.765018 0.748438 14 6 0 5.967727 2.298334 -1.066438 15 6 0 8.071727 3.012248 0.610235 16 1 0 7.817083 1.072316 1.505343 17 6 0 6.565162 3.549489 -1.187585 18 1 0 5.156257 2.015789 -1.726424 19 6 0 7.622156 3.913674 -0.354022 20 1 0 8.889143 3.284018 1.268866 21 1 0 6.211671 4.236542 -1.948492 22 1 0 8.090160 4.885781 -0.455710 23 6 0 6.612729 -1.040065 0.211642 24 6 0 7.781117 -1.205806 -0.544316 25 6 0 6.260071 -2.026272 1.143075 26 6 0 8.580021 -2.331200 -0.364687 27 1 0 8.059330 -0.449647 -1.268395 28 6 0 7.056392 -3.156151 1.304759 29 1 0 5.362702 -1.902582 1.737176 30 6 0 8.222146 -3.315257 0.556213 31 1 0 9.480459 -2.444091 -0.958231 32 1 0 6.770172 -3.908784 2.031098 33 1 0 8.843280 -4.193157 0.689528 34 6 0 0.110572 -0.375990 -0.126328 35 6 0 -0.669845 -1.518123 -0.301817 36 6 0 -2.012715 -1.078844 -0.261412 37 1 0 -0.292223 -2.522842 -0.397584 38 6 0 -2.035843 0.307389 -0.061129 39 6 0 -5.581360 -0.543257 -0.247146 40 6 0 -7.713707 -1.261063 -0.550318 41 6 0 -7.766717 0.029184 0.004930 42 1 0 -8.569118 -1.857480 -0.821471 43 6 0 -4.156356 -0.400670 -0.194702 44 6 0 -3.373410 0.746323 -0.018896 45 1 0 -3.745611 1.754548 0.075034 46 6 0 -8.821815 0.889409 0.377915 47 1 0 -8.524197 1.858498 0.769362 48 6 0 -10.183335 0.682437 0.320718 49 6 0 -11.070926 1.706917 0.757707 50 6 0 -10.767437 -0.520746 -0.160557 51 7 0 -11.781221 2.547698 1.116104 52 7 0 -11.222329 -1.508561 -0.556804 53 7 0 -0.727741 0.725630 0.039244 54 1 0 -0.410006 1.679740 0.013570 55 7 0 -3.315293 -1.501867 -0.354021 56 1 0 -3.629726 -2.457415 -0.369391 57 7 0 -6.439898 0.431189 0.169791 58 1 0 -6.154758 1.284641 0.623047 59 6 0 -6.373262 -1.612444 -0.706002 60 1 0 -6.002782 -2.527223 -1.141741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020135 0.0228954 0.0216197 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.3940899817 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.38D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -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) = -1561.50194532 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000032551 0.000010825 0.000000874 2 6 -0.000031600 -0.000010724 -0.000001350 3 6 -0.000029377 0.000001806 0.000000173 4 6 0.000027223 -0.000006456 -0.000001676 5 1 0.000005461 0.000000836 0.000002885 6 6 0.000026367 0.000010281 0.000004048 7 1 0.000006490 0.000001591 -0.000004762 8 6 -0.000007824 0.000000645 -0.000000943 9 1 -0.000007739 0.000000776 0.000004748 10 1 -0.000006912 -0.000001027 -0.000005197 11 7 -0.000012106 -0.000003119 0.000004335 12 6 0.000011443 0.000016701 0.000005098 13 6 -0.000019575 -0.000016080 -0.000001480 14 6 0.000002476 -0.000014315 0.000010577 15 6 0.000007567 0.000005210 0.000007136 16 1 0.000005419 0.000001823 0.000004042 17 6 -0.000005579 0.000008096 0.000001745 18 1 -0.000000744 0.000009651 0.000002224 19 6 0.000002711 0.000003961 0.000009948 20 1 -0.000002208 -0.000001638 0.000007178 21 1 0.000000910 0.000002925 0.000008263 22 1 -0.000000668 0.000001255 0.000009693 23 6 0.000011252 -0.000011177 -0.000003500 24 6 -0.000018830 0.000012352 0.000002096 25 6 -0.000001269 0.000016555 -0.000010229 26 6 0.000008448 -0.000000057 -0.000005073 27 1 0.000006803 0.000000158 -0.000000754 28 6 -0.000002472 -0.000008601 -0.000001752 29 1 0.000000216 -0.000008654 -0.000001123 30 6 0.000003439 -0.000002990 -0.000005578 31 1 -0.000001265 0.000002680 -0.000003989 32 1 0.000001122 -0.000001459 -0.000006162 33 1 -0.000000161 -0.000000151 -0.000006782 34 6 -0.000033065 -0.000038575 -0.000007733 35 6 0.000037907 -0.000005634 0.000008904 36 6 -0.000000277 0.000091240 -0.000004798 37 1 -0.000000467 0.000001250 -0.000007380 38 6 -0.000019379 -0.000095004 -0.000009893 39 6 -0.000025548 -0.000059859 0.000007226 40 6 -0.000027906 0.000037974 0.000031019 41 6 -0.000032095 -0.000045912 -0.000023639 42 1 0.000001992 -0.000005093 -0.000007932 43 6 0.000017071 0.000047024 0.000007083 44 6 -0.000021778 0.000008283 -0.000023949 45 1 -0.000000404 -0.000002361 0.000010102 46 6 0.000010191 0.000022197 0.000010342 47 1 -0.000005013 -0.000003908 0.000002032 48 6 0.000020799 -0.000041699 -0.000014178 49 6 -0.000004038 -0.000007632 -0.000000451 50 6 -0.000006377 0.000026966 0.000007665 51 7 -0.000006254 0.000007624 0.000007939 52 7 -0.000001575 -0.000012516 -0.000008294 53 7 0.000035527 0.000043067 0.000016222 54 1 -0.000004972 0.000000192 -0.000001557 55 7 -0.000017925 -0.000045111 0.000023225 56 1 0.000004531 0.000002435 -0.000023703 57 7 0.000027942 0.000038289 0.000002606 58 1 -0.000001648 -0.000003924 0.000003529 59 6 0.000044558 0.000018975 -0.000025058 60 1 -0.000003368 0.000000033 -0.000004041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095004 RMS 0.000018670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051499 RMS 0.000007182 Search for a local minimum. Step number 9 out of a maximum of 337 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= -1.54D-07 DEPred=-1.15D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.83D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00434 0.01387 0.01408 0.01425 Eigenvalues --- 0.01501 0.01594 0.01754 0.01795 0.01856 Eigenvalues --- 0.01863 0.01865 0.01870 0.01885 0.01889 Eigenvalues --- 0.01929 0.01931 0.01970 0.01982 0.01999 Eigenvalues --- 0.02024 0.02027 0.02033 0.02047 0.02051 Eigenvalues --- 0.02065 0.02072 0.02086 0.02088 0.02096 Eigenvalues --- 0.02108 0.02115 0.02132 0.02132 0.02143 Eigenvalues --- 0.02144 0.02150 0.02153 0.02159 0.02171 Eigenvalues --- 0.02171 0.02172 0.02181 0.02181 0.02181 Eigenvalues --- 0.02187 0.02190 0.02192 0.02192 0.02193 Eigenvalues --- 0.02211 0.02355 0.02385 0.02517 0.03946 Eigenvalues --- 0.04906 0.04920 0.05107 0.06832 0.15252 Eigenvalues --- 0.15615 0.15761 0.15875 0.15928 0.15957 Eigenvalues --- 0.15972 0.15989 0.15992 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16031 Eigenvalues --- 0.16211 0.21992 0.22000 0.22000 0.22000 Eigenvalues --- 0.22002 0.22823 0.22894 0.23112 0.23378 Eigenvalues --- 0.23471 0.23478 0.23680 0.23901 0.23945 Eigenvalues --- 0.24478 0.24504 0.24738 0.24966 0.24989 Eigenvalues --- 0.24996 0.24999 0.25000 0.25001 0.25005 Eigenvalues --- 0.25010 0.25205 0.25248 0.29189 0.35247 Eigenvalues --- 0.35422 0.35469 0.35472 0.35476 0.35488 Eigenvalues --- 0.35541 0.35556 0.35563 0.35597 0.35614 Eigenvalues --- 0.35616 0.35628 0.35643 0.35692 0.36143 Eigenvalues --- 0.36159 0.36302 0.36475 0.37330 0.37518 Eigenvalues --- 0.39858 0.40407 0.40608 0.41189 0.41292 Eigenvalues --- 0.41687 0.41778 0.41900 0.41909 0.41940 Eigenvalues --- 0.41988 0.42063 0.42221 0.42222 0.42239 Eigenvalues --- 0.43252 0.43524 0.44395 0.44803 0.44902 Eigenvalues --- 0.44925 0.45115 0.45506 0.45758 0.45773 Eigenvalues --- 0.46116 0.46125 0.46204 0.46348 0.46421 Eigenvalues --- 0.46586 0.46668 0.46771 0.46776 0.46949 Eigenvalues --- 0.47128 0.47874 0.48543 0.49024 0.50464 Eigenvalues --- 0.50791 0.59188 1.29719 1.30501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.04250012D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19625 0.06774 -0.46321 0.13267 0.06654 Iteration 1 RMS(Cart)= 0.00075174 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65661 -0.00001 0.00000 -0.00002 -0.00002 2.65659 R2 2.65743 -0.00001 -0.00001 -0.00001 -0.00003 2.65741 R3 2.75515 0.00001 0.00004 0.00001 0.00005 2.75521 R4 2.62291 0.00001 0.00003 0.00000 0.00004 2.62295 R5 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R6 2.61879 0.00001 0.00005 0.00000 0.00005 2.61884 R7 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R8 2.65024 -0.00001 0.00002 -0.00001 0.00001 2.65025 R9 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R10 2.65413 -0.00001 0.00000 0.00000 -0.00001 2.65412 R11 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R12 2.67352 0.00000 -0.00001 -0.00001 -0.00002 2.67350 R13 2.68977 0.00001 0.00002 0.00001 0.00003 2.68980 R14 2.68910 0.00000 0.00002 0.00000 0.00002 2.68912 R15 2.64798 -0.00001 -0.00001 -0.00001 -0.00002 2.64796 R16 2.64847 0.00000 0.00000 -0.00001 -0.00001 2.64846 R17 2.63029 0.00001 0.00003 0.00000 0.00003 2.63032 R18 2.04716 0.00000 0.00001 0.00000 0.00000 2.04716 R19 2.63004 0.00000 0.00003 0.00000 0.00002 2.63007 R20 2.04745 0.00000 0.00001 0.00000 0.00000 2.04746 R21 2.63512 0.00000 0.00002 -0.00001 0.00002 2.63514 R22 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R23 2.63527 0.00000 0.00003 0.00000 0.00002 2.63529 R24 2.04927 0.00000 0.00000 0.00000 0.00000 2.04926 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64836 -0.00001 0.00000 -0.00001 -0.00001 2.64835 R27 2.64868 -0.00001 -0.00001 -0.00001 -0.00001 2.64867 R28 2.63007 0.00001 0.00003 0.00000 0.00003 2.63009 R29 2.04708 0.00000 0.00001 0.00000 0.00000 2.04708 R30 2.62998 0.00001 0.00003 0.00000 0.00003 2.63000 R31 2.04713 0.00000 0.00001 0.00000 0.00000 2.04713 R32 2.63513 0.00000 0.00003 -0.00001 0.00002 2.63515 R33 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R34 2.63521 0.00000 0.00003 -0.00001 0.00002 2.63523 R35 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R36 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R37 2.63501 -0.00002 -0.00002 -0.00003 -0.00005 2.63496 R38 2.63463 0.00001 0.00004 0.00000 0.00004 2.63466 R39 2.67107 0.00003 0.00005 0.00002 0.00007 2.67115 R40 2.03638 0.00000 0.00000 0.00000 0.00000 2.03638 R41 2.64716 -0.00005 -0.00006 -0.00005 -0.00011 2.64705 R42 2.59398 0.00002 0.00004 -0.00001 0.00004 2.59401 R43 2.66145 0.00002 0.00003 0.00001 0.00003 2.66148 R44 2.60215 0.00003 0.00007 0.00001 0.00008 2.60224 R45 2.70813 0.00001 0.00002 0.00001 0.00003 2.70815 R46 2.57757 0.00002 0.00002 0.00001 0.00003 2.57760 R47 2.65963 -0.00003 -0.00001 -0.00003 -0.00004 2.65959 R48 2.65629 -0.00003 -0.00001 -0.00004 -0.00005 2.65624 R49 2.03614 0.00000 0.00001 0.00000 0.00001 2.03615 R50 2.63513 0.00003 0.00004 0.00001 0.00006 2.63519 R51 2.66735 0.00000 -0.00002 0.00000 -0.00002 2.66734 R52 2.63834 0.00003 0.00006 0.00002 0.00008 2.63842 R53 2.64528 -0.00002 0.00000 -0.00002 -0.00002 2.64527 R54 2.63575 0.00002 0.00002 0.00001 0.00003 2.63578 R55 2.03869 0.00000 0.00000 0.00000 0.00000 2.03869 R56 2.05359 0.00000 0.00001 -0.00001 0.00000 2.05358 R57 2.60470 0.00000 0.00003 -0.00001 0.00002 2.60472 R58 2.69134 0.00001 -0.00001 0.00003 0.00002 2.69136 R59 2.68611 -0.00001 -0.00001 -0.00002 -0.00003 2.68608 R60 2.18742 0.00001 0.00002 -0.00001 0.00002 2.18744 R61 2.18728 0.00001 0.00002 0.00000 0.00002 2.18730 R62 1.90097 0.00000 0.00002 -0.00001 0.00001 1.90098 R63 1.90120 0.00000 0.00001 -0.00002 0.00000 1.90119 R64 1.90396 0.00000 0.00001 -0.00001 0.00001 1.90397 R65 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 A1 2.04617 0.00000 0.00003 0.00001 0.00004 2.04621 A2 2.12698 0.00000 -0.00003 -0.00001 -0.00004 2.12694 A3 2.11004 0.00000 -0.00001 0.00000 -0.00001 2.11003 A4 2.12142 0.00000 -0.00003 0.00000 -0.00003 2.12139 A5 2.09548 0.00001 -0.00002 0.00003 0.00001 2.09549 A6 2.06511 -0.00001 0.00004 -0.00002 0.00002 2.06513 A7 2.12071 0.00000 -0.00002 0.00000 -0.00002 2.12069 A8 2.08556 0.00001 0.00000 0.00002 0.00002 2.08558 A9 2.07634 -0.00001 0.00002 -0.00002 0.00000 2.07633 A10 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A11 2.08949 -0.00001 -0.00002 -0.00003 -0.00005 2.08944 A12 2.08626 0.00001 0.00002 0.00003 0.00004 2.08631 A13 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A14 2.08916 -0.00001 -0.00003 -0.00003 -0.00005 2.08911 A15 2.08514 0.00001 0.00003 0.00003 0.00006 2.08520 A16 2.06195 0.00000 0.00001 0.00000 0.00000 2.06195 A17 2.11054 0.00000 0.00000 -0.00001 -0.00001 2.11053 A18 2.11070 0.00000 0.00000 0.00001 0.00000 2.11071 A19 2.09566 0.00000 0.00002 0.00000 0.00002 2.09568 A20 2.09865 0.00000 0.00003 0.00002 0.00004 2.09870 A21 2.08887 -0.00001 -0.00005 -0.00001 -0.00006 2.08880 A22 2.10270 0.00000 -0.00001 0.00000 -0.00001 2.10269 A23 2.10308 0.00000 -0.00001 0.00000 -0.00001 2.10307 A24 2.07740 0.00000 0.00001 0.00000 0.00002 2.07742 A25 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A26 2.08521 0.00001 0.00002 0.00002 0.00004 2.08526 A27 2.09847 -0.00001 -0.00002 -0.00002 -0.00004 2.09843 A28 2.09982 0.00000 0.00000 0.00000 0.00000 2.09983 A29 2.08560 0.00001 0.00002 0.00002 0.00004 2.08564 A30 2.09776 -0.00001 -0.00002 -0.00002 -0.00004 2.09772 A31 2.10415 0.00000 -0.00001 0.00000 -0.00001 2.10414 A32 2.08338 0.00000 0.00001 -0.00001 0.00001 2.08339 A33 2.09559 0.00000 -0.00001 0.00001 0.00000 2.09559 A34 2.10378 0.00000 -0.00001 0.00000 -0.00001 2.10377 A35 2.08370 0.00000 0.00001 0.00000 0.00001 2.08371 A36 2.09559 0.00000 -0.00001 0.00000 0.00000 2.09559 A37 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A38 2.10080 0.00000 0.00000 0.00000 0.00000 2.10080 A39 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A40 2.10186 0.00000 -0.00002 0.00000 -0.00002 2.10184 A41 2.10414 0.00000 0.00001 0.00000 0.00001 2.10415 A42 2.07717 0.00000 0.00001 0.00000 0.00001 2.07719 A43 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A44 2.08532 0.00001 0.00002 0.00002 0.00004 2.08536 A45 2.09819 -0.00001 -0.00003 -0.00002 -0.00005 2.09814 A46 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A47 2.08579 0.00001 0.00002 0.00002 0.00004 2.08583 A48 2.09782 -0.00001 -0.00002 -0.00002 -0.00004 2.09779 A49 2.10429 0.00000 -0.00001 0.00000 -0.00001 2.10428 A50 2.08311 0.00000 0.00002 -0.00001 0.00001 2.08312 A51 2.09570 0.00000 0.00000 0.00001 0.00000 2.09570 A52 2.10435 0.00000 -0.00001 0.00000 0.00000 2.10434 A53 2.08318 0.00000 0.00001 -0.00001 0.00001 2.08319 A54 2.09555 0.00000 -0.00001 0.00001 0.00000 2.09555 A55 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A56 2.10116 0.00000 0.00000 0.00000 0.00000 2.10117 A57 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A58 2.26044 0.00000 0.00001 0.00000 0.00000 2.26045 A59 2.12013 -0.00001 -0.00002 -0.00003 -0.00005 2.12007 A60 1.90247 0.00001 0.00002 0.00003 0.00005 1.90252 A61 1.84790 -0.00001 0.00000 -0.00003 -0.00004 1.84787 A62 2.18799 0.00000 -0.00004 0.00003 -0.00002 2.18797 A63 2.24622 0.00000 0.00005 0.00001 0.00005 2.24627 A64 1.90426 0.00001 0.00001 0.00002 0.00003 1.90429 A65 2.50451 -0.00001 -0.00002 -0.00002 -0.00004 2.50447 A66 1.87438 0.00000 0.00001 0.00000 0.00001 1.87439 A67 1.90539 0.00001 0.00001 0.00002 0.00003 1.90542 A68 1.87058 0.00000 0.00002 0.00001 0.00002 1.87060 A69 2.50707 -0.00002 -0.00002 -0.00003 -0.00005 2.50702 A70 2.14554 -0.00001 -0.00003 -0.00002 -0.00005 2.14549 A71 2.27445 0.00001 0.00001 0.00001 0.00002 2.27447 A72 1.86317 0.00001 0.00001 0.00001 0.00003 1.86319 A73 2.18652 0.00000 -0.00001 0.00003 0.00002 2.18654 A74 1.88773 0.00001 0.00001 0.00001 0.00002 1.88774 A75 2.20878 -0.00001 0.00000 -0.00004 -0.00004 2.20874 A76 2.33502 0.00000 0.00000 0.00000 0.00000 2.33502 A77 1.84949 0.00000 0.00000 0.00000 0.00000 1.84950 A78 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A79 2.26828 0.00000 -0.00001 0.00001 0.00000 2.26828 A80 2.11399 -0.00001 0.00002 -0.00002 -0.00001 2.11399 A81 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A82 1.84633 -0.00001 0.00000 -0.00002 -0.00002 1.84631 A83 2.24149 0.00000 0.00004 0.00000 0.00004 2.24153 A84 2.19411 0.00000 -0.00004 0.00004 0.00000 2.19411 A85 2.01966 0.00001 -0.00001 0.00005 0.00004 2.01971 A86 2.25996 -0.00002 0.00000 -0.00005 -0.00004 2.25992 A87 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A88 2.08848 -0.00001 -0.00002 -0.00002 -0.00004 2.08844 A89 2.14965 0.00002 0.00005 0.00003 0.00008 2.14973 A90 2.04506 -0.00001 -0.00003 -0.00001 -0.00004 2.04502 A91 1.89922 -0.00002 -0.00004 -0.00003 -0.00007 1.89916 A92 2.16094 0.00001 -0.00006 0.00006 0.00000 2.16094 A93 2.19724 0.00000 0.00001 0.00001 0.00002 2.19727 A94 1.89779 -0.00001 -0.00001 -0.00001 -0.00002 1.89777 A95 2.20223 0.00000 0.00004 0.00004 0.00008 2.20232 A96 2.16899 0.00001 0.00001 0.00010 0.00011 2.16910 A97 1.93518 -0.00001 -0.00002 -0.00002 -0.00004 1.93515 A98 2.17066 0.00001 -0.00003 0.00004 0.00001 2.17068 A99 2.17242 0.00000 0.00002 0.00000 0.00002 2.17244 A100 1.88919 0.00000 0.00000 -0.00001 -0.00001 1.88918 A101 2.19272 0.00000 -0.00003 0.00005 0.00002 2.19274 A102 2.20043 0.00000 0.00004 -0.00004 0.00000 2.20043 A103 3.12948 -0.00001 0.00000 -0.00011 -0.00011 3.12937 A104 3.12201 -0.00001 -0.00012 0.00017 0.00005 3.12206 A105 3.14338 0.00000 0.00001 -0.00001 0.00000 3.14338 A106 3.14213 0.00000 0.00000 -0.00002 -0.00002 3.14211 D1 -0.00034 0.00000 0.00001 0.00000 0.00000 -0.00033 D2 -3.08905 0.00000 -0.00003 0.00000 -0.00003 -3.08908 D3 3.13773 0.00000 0.00002 -0.00002 0.00000 3.13773 D4 0.04901 0.00000 -0.00002 -0.00002 -0.00003 0.04898 D5 -0.00102 0.00000 0.00004 -0.00003 0.00000 -0.00102 D6 -3.10560 0.00000 0.00001 0.00000 0.00001 -3.10559 D7 -3.13912 0.00000 0.00003 -0.00002 0.00001 -3.13911 D8 0.03948 0.00000 0.00000 0.00002 0.00001 0.03949 D9 -2.72054 0.00000 0.00072 0.00003 0.00076 -2.71979 D10 0.40020 0.00000 0.00079 -0.00003 0.00076 0.40096 D11 0.41739 0.00000 0.00074 0.00002 0.00075 0.41815 D12 -2.74505 0.00000 0.00080 -0.00004 0.00076 -2.74429 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0.00007 0.00029 2.46121 D32 -0.68423 0.00000 0.00021 0.00012 0.00032 -0.68390 D33 2.37326 0.00000 -0.00011 -0.00007 -0.00018 2.37308 D34 -0.77236 0.00000 -0.00015 -0.00006 -0.00022 -0.77258 D35 -0.76479 0.00000 -0.00009 -0.00012 -0.00021 -0.76501 D36 2.37276 0.00000 -0.00014 -0.00011 -0.00025 2.37252 D37 2.40317 0.00000 -0.00006 -0.00002 -0.00008 2.40310 D38 -0.74247 0.00000 -0.00009 -0.00002 -0.00011 -0.74258 D39 -0.74196 0.00000 -0.00008 0.00003 -0.00005 -0.74200 D40 2.39558 0.00000 -0.00010 0.00003 -0.00008 2.39551 D41 3.13257 0.00000 -0.00002 -0.00001 -0.00003 3.13253 D42 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D43 -0.00505 0.00000 0.00002 -0.00002 0.00000 -0.00505 D44 3.13947 0.00000 0.00004 0.00000 0.00004 3.13951 D45 3.13749 0.00000 0.00005 -0.00002 0.00003 3.13753 D46 -0.00570 0.00000 0.00006 0.00001 0.00007 -0.00563 D47 -0.00808 0.00000 0.00001 -0.00001 0.00000 -0.00808 D48 3.13192 0.00000 0.00002 0.00001 0.00003 3.13195 D49 0.01272 0.00000 -0.00004 0.00004 0.00000 0.01272 D50 3.14145 0.00000 -0.00002 0.00001 -0.00002 3.14143 D51 -3.13182 0.00000 -0.00005 0.00001 -0.00004 -3.13186 D52 -0.00309 0.00000 -0.00004 -0.00002 -0.00006 -0.00315 D53 0.01372 0.00000 -0.00003 0.00003 0.00000 0.01372 D54 3.13865 0.00000 -0.00003 0.00001 -0.00003 3.13862 D55 -3.12626 0.00000 -0.00004 0.00001 -0.00003 -3.12630 D56 -0.00134 0.00000 -0.00004 -0.00002 -0.00006 -0.00140 D57 -0.00713 0.00000 0.00002 -0.00002 0.00000 -0.00713 D58 3.13638 0.00000 0.00002 -0.00002 0.00001 3.13639 D59 -3.13577 0.00000 0.00000 0.00001 0.00002 -3.13575 D60 0.00775 0.00000 0.00001 0.00001 0.00002 0.00777 D61 -0.00608 0.00000 0.00002 -0.00002 0.00000 -0.00608 D62 3.13359 0.00000 0.00001 -0.00001 0.00000 3.13359 D63 -3.13089 0.00000 0.00002 0.00001 0.00003 -3.13086 D64 0.00878 0.00000 0.00001 0.00001 0.00002 0.00881 D65 3.13193 0.00000 0.00000 -0.00002 -0.00002 3.13191 D66 -0.00706 0.00000 0.00002 0.00000 0.00002 -0.00704 D67 -0.00567 0.00000 0.00002 -0.00002 0.00001 -0.00566 D68 3.13852 0.00000 0.00004 0.00001 0.00005 3.13857 D69 3.13782 0.00000 0.00004 -0.00001 0.00003 3.13785 D70 -0.00427 0.00000 0.00005 0.00001 0.00006 -0.00420 D71 -0.00777 0.00000 0.00001 -0.00002 0.00000 -0.00777 D72 3.13333 0.00000 0.00003 0.00001 0.00003 3.13337 D73 0.01336 0.00000 -0.00004 0.00003 0.00000 0.01335 D74 3.14104 0.00000 -0.00002 0.00001 -0.00002 3.14102 D75 -3.13086 0.00000 -0.00006 0.00001 -0.00005 -3.13091 D76 -0.00317 0.00000 -0.00005 -0.00002 -0.00006 -0.00323 D77 0.01372 0.00000 -0.00004 0.00003 0.00000 0.01372 D78 3.13965 0.00000 -0.00003 0.00000 -0.00003 3.13962 D79 -3.12737 0.00000 -0.00005 0.00001 -0.00004 -3.12741 D80 -0.00145 0.00000 -0.00004 -0.00002 -0.00006 -0.00151 D81 -0.00745 0.00000 0.00002 -0.00002 0.00000 -0.00745 D82 3.13527 0.00000 0.00002 -0.00002 0.00000 3.13527 D83 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13502 D84 0.00768 0.00000 0.00000 0.00001 0.00002 0.00770 D85 -0.00608 0.00000 0.00002 -0.00002 0.00000 -0.00607 D86 3.13439 0.00000 0.00002 -0.00002 0.00000 3.13440 D87 -3.13189 0.00000 0.00002 0.00001 0.00003 -3.13186 D88 0.00858 0.00000 0.00001 0.00001 0.00003 0.00861 D89 3.13971 0.00000 0.00004 0.00004 0.00008 3.13979 D90 0.04439 0.00000 0.00009 -0.00007 0.00002 0.04441 D91 0.01693 0.00000 -0.00001 0.00009 0.00008 0.01701 D92 -3.07839 0.00000 0.00003 -0.00001 0.00002 -3.07838 D93 3.13301 0.00000 -0.00007 -0.00003 -0.00010 3.13291 D94 0.22129 0.00000 0.00031 -0.00022 0.00009 0.22138 D95 -0.02559 0.00000 -0.00001 -0.00008 -0.00009 -0.02569 D96 -2.93732 0.00000 0.00036 -0.00027 0.00009 -2.93723 D97 -0.00246 0.00000 0.00004 -0.00007 -0.00003 -0.00249 D98 3.12838 0.00000 -0.00010 0.00004 -0.00007 3.12831 D99 3.09078 0.00000 -0.00002 0.00004 0.00003 3.09081 D100 -0.06156 0.00000 -0.00016 0.00015 -0.00001 -0.06158 D101 -3.14026 0.00000 -0.00012 -0.00005 -0.00017 -3.14044 D102 -0.01296 0.00000 -0.00005 0.00002 -0.00002 -0.01299 D103 0.00803 0.00000 -0.00003 -0.00012 -0.00015 0.00788 D104 3.13533 0.00000 0.00004 -0.00004 0.00000 3.13533 D105 3.13726 0.00000 0.00019 -0.00006 0.00013 3.13739 D106 0.17048 -0.00001 -0.00009 -0.00086 -0.00095 0.16953 D107 -0.01498 0.00000 0.00005 0.00004 0.00009 -0.01489 D108 -2.98176 -0.00001 -0.00023 -0.00076 -0.00099 -2.98275 D109 0.00197 0.00000 0.00000 0.00015 0.00015 0.00212 D110 -3.08761 0.00000 0.00001 -0.00018 -0.00017 -3.08778 D111 -3.11658 0.00000 -0.00012 0.00002 -0.00009 -3.11668 D112 0.07702 0.00000 -0.00011 -0.00030 -0.00041 0.07661 D113 0.02348 0.00000 0.00004 0.00003 0.00007 0.02355 D114 2.92920 0.00000 -0.00036 0.00024 -0.00012 2.92908 D115 -3.14089 0.00000 0.00015 0.00015 0.00031 -3.14058 D116 -0.23516 0.00000 -0.00024 0.00036 0.00011 -0.23505 D117 -0.26494 0.00000 -0.00060 0.00040 -0.00020 -0.26515 D118 2.89924 0.00000 -0.00067 0.00042 -0.00025 2.89898 D119 2.86724 -0.00001 -0.00072 0.00025 -0.00048 2.86677 D120 -0.25176 -0.00001 -0.00080 0.00027 -0.00053 -0.25229 D121 3.14008 0.00000 -0.00006 0.00002 -0.00004 3.14004 D122 -0.10408 0.00000 -0.00022 0.00017 -0.00005 -0.10413 D123 0.00598 0.00001 0.00004 0.00014 0.00017 0.00615 D124 3.04500 0.00000 -0.00012 0.00029 0.00017 3.04517 D125 -3.13762 0.00000 0.00001 0.00000 0.00001 -3.13762 D126 -0.03788 0.00000 0.00003 0.00016 0.00020 -0.03768 D127 -0.00428 -0.00001 -0.00010 -0.00013 -0.00023 -0.00451 D128 3.09547 0.00000 -0.00007 0.00003 -0.00004 3.09543 D129 0.01765 0.00000 0.00003 0.00001 0.00004 0.01769 D130 -3.12089 0.00000 0.00001 0.00000 0.00001 -3.12088 D131 3.14101 0.00000 -0.00008 0.00000 -0.00008 3.14094 D132 0.00247 0.00000 -0.00010 0.00000 -0.00010 0.00237 D133 0.00107 0.00001 0.00012 0.00008 0.00021 0.00128 D134 -3.09844 0.00000 0.00010 -0.00009 0.00001 -3.09843 D135 3.12414 0.00000 0.00002 0.00008 0.00010 3.12423 D136 0.02462 0.00000 -0.00001 -0.00009 -0.00010 0.02453 D137 -3.11844 0.00000 0.00008 -0.00007 0.00001 -3.11843 D138 0.02428 0.00000 0.00010 -0.00010 0.00001 0.02429 D139 0.01975 0.00000 0.00011 -0.00006 0.00004 0.01979 D140 -3.12071 0.00000 0.00012 -0.00009 0.00003 -3.12067 D141 -0.00531 0.00000 0.00004 -0.00008 -0.00005 -0.00536 D142 -3.04421 0.00000 0.00020 -0.00024 -0.00004 -3.04425 D143 3.13883 0.00000 0.00002 -0.00009 -0.00007 3.13876 D144 0.09994 0.00000 0.00018 -0.00025 -0.00006 0.09987 D145 -3.13233 0.00000 -0.00003 -0.00010 -0.00013 -3.13246 D146 -0.04091 0.00000 -0.00004 0.00021 0.00017 -0.04074 D147 -0.01118 0.00000 0.00003 -0.00012 -0.00009 -0.01126 D148 3.08024 0.00000 0.00002 0.00019 0.00022 3.08046 D149 3.13984 0.00000 0.00001 0.00003 0.00004 3.13988 D150 -0.17247 0.00001 0.00028 0.00080 0.00109 -0.17138 D151 0.01654 0.00000 -0.00005 0.00005 0.00000 0.01654 D152 2.98742 0.00001 0.00023 0.00082 0.00105 2.98847 D153 3.14143 0.00000 0.00000 0.00004 0.00004 3.14146 D154 -0.00084 0.00000 -0.00001 -0.00001 -0.00002 -0.00086 D155 0.00096 0.00000 0.00002 0.00001 0.00003 0.00099 D156 -3.14131 0.00000 0.00000 -0.00003 -0.00003 -3.14134 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004417 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-4.669314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561653 -0.242124 -0.080779 2 6 0 2.187674 0.832210 0.575111 3 6 0 2.394243 -1.194826 -0.694506 4 6 0 3.569931 0.950994 0.617730 5 1 0 1.591336 1.567011 1.105502 6 6 0 3.774911 -1.081355 -0.657049 7 1 0 1.949986 -2.019916 -1.239104 8 6 0 4.390899 -0.003994 0.000579 9 1 0 4.021334 1.782377 1.145040 10 1 0 4.387985 -1.824361 -1.152171 11 7 0 5.800109 0.115269 0.038448 12 6 0 6.411475 1.394028 -0.092004 13 6 0 7.469322 1.765076 0.748683 14 6 0 5.967610 2.298551 -1.066191 15 6 0 8.071508 3.012366 0.610671 16 1 0 7.816956 1.072304 1.505504 17 6 0 6.564986 3.549763 -1.187165 18 1 0 5.156162 2.016088 -1.726245 19 6 0 7.621934 3.913897 -0.353500 20 1 0 8.888870 3.284098 1.269382 21 1 0 6.211514 4.236885 -1.948017 22 1 0 8.089898 4.886038 -0.455047 23 6 0 6.612862 -1.039974 0.211176 24 6 0 7.781105 -1.205398 -0.545062 25 6 0 6.260531 -2.026402 1.142489 26 6 0 8.580214 -2.330728 -0.365835 27 1 0 8.059118 -0.449057 -1.269031 28 6 0 7.057044 -3.156218 1.303788 29 1 0 5.363258 -1.902996 1.736797 30 6 0 8.222667 -3.315022 0.554954 31 1 0 9.480531 -2.443386 -0.959605 32 1 0 6.771095 -3.909020 2.030057 33 1 0 8.843945 -4.192866 0.687965 34 6 0 0.110540 -0.376265 -0.125766 35 6 0 -0.669848 -1.518530 -0.300291 36 6 0 -2.012744 -1.079165 -0.260291 37 1 0 -0.292198 -2.523320 -0.395233 38 6 0 -2.035872 0.307177 -0.061166 39 6 0 -5.581408 -0.543503 -0.246776 40 6 0 -7.713780 -1.261362 -0.549629 41 6 0 -7.766774 0.029205 0.004811 42 1 0 -8.569189 -1.857933 -0.820465 43 6 0 -4.156391 -0.400892 -0.194387 44 6 0 -3.373436 0.746234 -0.019564 45 1 0 -3.745632 1.754533 0.073600 46 6 0 -8.821858 0.889674 0.377242 47 1 0 -8.524278 1.859016 0.768088 48 6 0 -10.183382 0.682633 0.320128 49 6 0 -11.070975 1.707419 0.756428 50 6 0 -10.767536 -0.520800 -0.160416 51 7 0 -11.781173 2.548532 1.114272 52 7 0 -11.222529 -1.508828 -0.556041 53 7 0 -0.727741 0.725534 0.038946 54 1 0 -0.409985 1.679619 0.012402 55 7 0 -3.315333 -1.502272 -0.352627 56 1 0 -3.629784 -2.457812 -0.368029 57 7 0 -6.439912 0.431288 0.169486 58 1 0 -6.154747 1.285025 0.622195 59 6 0 -6.373316 -1.612852 -0.705175 60 1 0 -6.002864 -2.527898 -1.140378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020184 0.0228953 0.0216192 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1006 symmetry adapted cartesian basis functions of A symmetry. There are 968 symmetry adapted basis functions of A symmetry. 968 basis functions, 1544 primitive gaussians, 1006 cartesian basis functions 128 alpha electrons 128 beta electrons nuclear repulsion energy 3310.3792508256 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 968 RedAO= T EigKep= 1.05D-06 NBF= 968 NBsUse= 958 1.00D-06 EigRej= 9.38D-07 NBFU= 958 Initial guess from the checkpoint file: "/scratch/local/khalid/Gau-11104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -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) = -1561.50194537 A.U. after 19 cycles NFock= 19 Conv=0.57D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000009759 0.000006863 0.000003981 2 6 -0.000007497 -0.000008781 -0.000006171 3 6 -0.000003284 0.000002834 0.000003770 4 6 0.000006064 -0.000003493 0.000000008 5 1 0.000003554 -0.000000659 0.000003493 6 6 0.000000892 0.000003767 -0.000000958 7 1 0.000004072 0.000002606 -0.000003757 8 6 -0.000003169 0.000002101 0.000000553 9 1 -0.000003757 -0.000002154 0.000003807 10 1 -0.000002874 0.000002535 -0.000003367 11 7 -0.000002186 -0.000002630 0.000005856 12 6 0.000003582 0.000007400 0.000002270 13 6 -0.000005149 -0.000001634 0.000000689 14 6 0.000003337 0.000002604 0.000006696 15 6 -0.000003604 0.000002059 0.000000936 16 1 0.000000686 0.000000195 0.000002505 17 6 0.000001690 0.000000456 0.000010694 18 1 0.000001112 0.000005368 0.000004007 19 6 -0.000002163 -0.000004793 0.000009826 20 1 -0.000001139 -0.000002265 0.000006912 21 1 -0.000000426 0.000003373 0.000008623 22 1 -0.000000753 0.000001420 0.000009695 23 6 0.000003875 -0.000001693 -0.000004730 24 6 -0.000002818 0.000001224 0.000001717 25 6 0.000002972 -0.000001458 -0.000005176 26 6 -0.000003547 -0.000000601 0.000001444 27 1 0.000001538 0.000000886 0.000000176 28 6 0.000002311 0.000001289 -0.000009238 29 1 0.000001619 -0.000004328 -0.000002688 30 6 -0.000002243 0.000004877 -0.000006766 31 1 -0.000000324 0.000003569 -0.000003706 32 1 -0.000000105 -0.000002126 -0.000006724 33 1 0.000000129 -0.000000070 -0.000006844 34 6 -0.000014641 -0.000014636 -0.000000261 35 6 0.000018967 0.000002967 0.000000046 36 6 -0.000004938 0.000036140 -0.000014574 37 1 -0.000003513 0.000001992 -0.000006950 38 6 -0.000003872 -0.000035655 -0.000009354 39 6 -0.000019718 -0.000024720 -0.000013470 40 6 -0.000012429 0.000022432 0.000007120 41 6 0.000000429 -0.000028583 -0.000012411 42 1 0.000002951 -0.000002046 -0.000007337 43 6 0.000015698 0.000023634 -0.000006312 44 6 -0.000012513 -0.000003724 0.000000612 45 1 0.000001951 -0.000002499 0.000007144 46 6 -0.000007992 0.000015751 0.000008393 47 1 -0.000003619 -0.000004979 0.000001865 48 6 0.000021715 -0.000021826 -0.000009356 49 6 -0.000009719 0.000012911 0.000007782 50 6 -0.000011736 0.000001127 0.000000117 51 7 0.000005348 -0.000012938 0.000000046 52 7 0.000006657 0.000003171 -0.000002963 53 7 0.000016130 0.000014584 0.000009972 54 1 -0.000005864 -0.000004863 -0.000002556 55 7 -0.000008046 -0.000018478 0.000023681 56 1 0.000004081 0.000005936 -0.000013690 57 7 0.000008142 0.000013722 0.000000629 58 1 -0.000002704 -0.000008733 0.000004980 59 6 0.000020818 0.000010266 0.000002398 60 1 -0.000003739 0.000000303 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036140 RMS 0.000008972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024203 RMS 0.000003585 Search for a local minimum. Step number 10 out of a maximum of 337 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= -5.27D-08 DEPred=-4.67D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00414 0.01380 0.01398 0.01423 Eigenvalues --- 0.01467 0.01554 0.01755 0.01795 0.01844 Eigenvalues --- 0.01864 0.01865 0.01869 0.01885 0.01891 Eigenvalues --- 0.01926 0.01932 0.01940 0.01981 0.01992 Eigenvalues --- 0.02011 0.02027 0.02035 0.02047 0.02056 Eigenvalues --- 0.02064 0.02073 0.02086 0.02088 0.02096 Eigenvalues --- 0.02107 0.02117 0.02132 0.02137 0.02143 Eigenvalues --- 0.02144 0.02150 0.02156 0.02159 0.02171 Eigenvalues --- 0.02171 0.02172 0.02181 0.02181 0.02181 Eigenvalues --- 0.02190 0.02191 0.02192 0.02192 0.02196 Eigenvalues --- 0.02222 0.02374 0.02386 0.02887 0.04067 Eigenvalues --- 0.04907 0.04924 0.05243 0.06882 0.14722 Eigenvalues --- 0.15442 0.15627 0.15830 0.15913 0.15948 Eigenvalues --- 0.15973 0.15984 0.15990 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16045 Eigenvalues --- 0.16156 0.21995 0.21996 0.22000 0.22001 Eigenvalues --- 0.22005 0.22574 0.22869 0.22950 0.23160 Eigenvalues --- 0.23390 0.23473 0.23481 0.23765 0.23965 Eigenvalues --- 0.24052 0.24499 0.24721 0.24863 0.24988 Eigenvalues --- 0.24996 0.24999 0.25000 0.25001 0.25005 Eigenvalues --- 0.25021 0.25096 0.25287 0.28890 0.35213 Eigenvalues --- 0.35399 0.35452 0.35469 0.35473 0.35476 Eigenvalues --- 0.35520 0.35555 0.35558 0.35598 0.35613 Eigenvalues --- 0.35616 0.35628 0.35643 0.35657 0.35755 Eigenvalues --- 0.36143 0.36167 0.36315 0.36510 0.37377 Eigenvalues --- 0.39592 0.40002 0.40516 0.40945 0.41216 Eigenvalues --- 0.41422 0.41743 0.41898 0.41927 0.41947 Eigenvalues --- 0.42016 0.42092 0.42176 0.42221 0.42223 Eigenvalues --- 0.42643 0.43264 0.43546 0.44784 0.44906 Eigenvalues --- 0.45059 0.45143 0.45492 0.45759 0.45772 Eigenvalues --- 0.46116 0.46122 0.46189 0.46367 0.46423 Eigenvalues --- 0.46587 0.46668 0.46770 0.46778 0.46911 Eigenvalues --- 0.47128 0.47815 0.48483 0.48973 0.50490 Eigenvalues --- 0.50966 0.64086 1.29718 1.33433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.54944144D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06380 0.14835 -0.31476 0.01849 0.08413 Iteration 1 RMS(Cart)= 0.00015842 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 -0.00001 -0.00001 -0.00001 -0.00002 2.65657 R2 2.65741 0.00000 -0.00001 -0.00001 -0.00001 2.65739 R3 2.75521 0.00000 0.00002 0.00000 0.00003 2.75524 R4 2.62295 0.00000 0.00002 -0.00001 0.00002 2.62297 R5 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 R6 2.61884 0.00000 0.00002 -0.00001 0.00001 2.61885 R7 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R8 2.65025 -0.00001 0.00000 -0.00001 -0.00001 2.65024 R9 2.04669 0.00000 0.00000 0.00000 0.00000 2.04668 R10 2.65412 0.00000 0.00000 0.00000 -0.00001 2.65411 R11 2.04673 0.00000 0.00000 0.00000 0.00000 2.04672 R12 2.67350 0.00000 0.00000 -0.00001 -0.00001 2.67349 R13 2.68980 0.00000 0.00001 0.00000 0.00001 2.68981 R14 2.68912 0.00000 0.00001 -0.00001 0.00000 2.68912 R15 2.64796 -0.00001 -0.00001 -0.00001 -0.00002 2.64794 R16 2.64846 0.00000 0.00000 -0.00001 -0.00001 2.64845 R17 2.63032 0.00000 0.00002 -0.00001 0.00001 2.63033 R18 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R19 2.63007 -0.00001 0.00001 -0.00001 0.00000 2.63007 R20 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R21 2.63514 -0.00001 0.00001 -0.00001 0.00000 2.63513 R22 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R23 2.63529 -0.00001 0.00001 -0.00001 0.00000 2.63529 R24 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R26 2.64835 -0.00001 0.00000 -0.00001 -0.00001 2.64834 R27 2.64867 0.00000 0.00000 -0.00001 -0.00001 2.64866 R28 2.63009 0.00000 0.00001 -0.00001 0.00000 2.63010 R29 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R30 2.63000 -0.00001 0.00001 -0.00001 0.00000 2.63001 R31 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R32 2.63515 -0.00001 0.00001 -0.00001 0.00000 2.63515 R33 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R34 2.63523 -0.00001 0.00001 -0.00001 0.00000 2.63523 R35 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R36 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R37 2.63496 -0.00001 -0.00002 -0.00001 -0.00003 2.63492 R38 2.63466 0.00000 0.00002 -0.00001 0.00002 2.63468 R39 2.67115 0.00001 0.00003 0.00001 0.00004 2.67119 R40 2.03638 0.00000 0.00000 -0.00001 0.00000 2.03638 R41 2.64705 -0.00002 -0.00006 -0.00002 -0.00008 2.64697 R42 2.59401 0.00000 0.00003 -0.00001 0.00002 2.59403 R43 2.66148 0.00000 0.00002 0.00000 0.00002 2.66150 R44 2.60224 0.00001 0.00004 0.00000 0.00004 2.60228 R45 2.70815 0.00001 0.00001 0.00001 0.00003 2.70818 R46 2.57760 0.00000 0.00002 0.00000 0.00002 2.57762 R47 2.65959 -0.00002 -0.00002 -0.00002 -0.00005 2.65954 R48 2.65624 -0.00002 -0.00003 -0.00002 -0.00005 2.65619 R49 2.03615 0.00000 0.00001 -0.00001 0.00000 2.03615 R50 2.63519 0.00001 0.00003 0.00000 0.00004 2.63523 R51 2.66734 0.00000 -0.00001 0.00002 0.00001 2.66734 R52 2.63842 0.00000 0.00004 -0.00001 0.00003 2.63845 R53 2.64527 -0.00001 -0.00001 -0.00001 -0.00002 2.64524 R54 2.63578 0.00000 0.00003 -0.00001 0.00002 2.63580 R55 2.03869 0.00000 0.00000 0.00000 0.00000 2.03869 R56 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05357 R57 2.60472 -0.00001 0.00000 0.00000 0.00000 2.60472 R58 2.69136 0.00001 0.00001 0.00001 0.00002 2.69138 R59 2.68608 0.00000 -0.00001 0.00000 -0.00002 2.68606 R60 2.18744 -0.00001 0.00001 -0.00001 0.00000 2.18744 R61 2.18730 -0.00001 0.00001 -0.00001 0.00000 2.18730 R62 1.90098 -0.00001 0.00000 -0.00001 -0.00001 1.90098 R63 1.90119 -0.00001 0.00000 -0.00001 -0.00001 1.90118 R64 1.90397 0.00000 0.00000 -0.00001 -0.00001 1.90397 R65 2.03876 0.00000 0.00000 0.00000 0.00000 2.03875 A1 2.04621 0.00000 0.00001 -0.00001 0.00000 2.04621 A2 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A3 2.11003 0.00000 -0.00001 0.00000 0.00000 2.11002 A4 2.12139 0.00000 -0.00001 0.00001 0.00000 2.12139 A5 2.09549 0.00000 0.00002 0.00001 0.00003 2.09552 A6 2.06513 0.00000 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0.00001 -0.00001 0.00000 2.24627 A64 1.90429 0.00000 0.00001 0.00000 0.00001 1.90430 A65 2.50447 0.00000 -0.00002 0.00000 -0.00002 2.50445 A66 1.87439 0.00000 0.00001 0.00000 0.00001 1.87440 A67 1.90542 0.00000 0.00002 0.00000 0.00002 1.90544 A68 1.87060 0.00000 0.00001 0.00000 0.00002 1.87061 A69 2.50702 -0.00001 -0.00003 0.00000 -0.00003 2.50698 A70 2.14549 -0.00001 -0.00003 -0.00001 -0.00003 2.14546 A71 2.27447 0.00000 0.00001 0.00001 0.00002 2.27449 A72 1.86319 0.00000 0.00002 -0.00001 0.00001 1.86321 A73 2.18654 0.00000 0.00001 0.00002 0.00003 2.18657 A74 1.88774 0.00000 0.00000 0.00000 0.00001 1.88775 A75 2.20874 0.00000 -0.00001 -0.00002 -0.00004 2.20870 A76 2.33502 0.00000 -0.00001 0.00001 0.00000 2.33501 A77 1.84950 0.00000 0.00001 -0.00001 0.00000 1.84950 A78 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A79 2.26828 0.00000 0.00001 0.00001 0.00002 2.26830 A80 2.11399 0.00000 -0.00001 0.00000 -0.00002 2.11397 A81 1.90074 0.00000 0.00001 -0.00001 0.00000 1.90074 A82 1.84631 0.00000 -0.00001 0.00000 -0.00001 1.84630 A83 2.24153 0.00000 0.00002 -0.00002 0.00000 2.24153 A84 2.19411 0.00000 0.00000 0.00002 0.00001 2.19412 A85 2.01971 0.00001 0.00003 0.00001 0.00004 2.01975 A86 2.25992 -0.00001 -0.00004 0.00000 -0.00005 2.25988 A87 2.00356 0.00000 0.00001 -0.00001 0.00001 2.00356 A88 2.08844 0.00000 -0.00002 -0.00001 -0.00003 2.08841 A89 2.14973 0.00001 0.00003 0.00003 0.00006 2.14979 A90 2.04502 0.00000 -0.00001 -0.00002 -0.00003 2.04499 A91 1.89916 0.00000 -0.00003 0.00000 -0.00003 1.89913 A92 2.16094 0.00001 0.00000 0.00002 0.00003 2.16097 A93 2.19727 0.00000 -0.00001 0.00000 -0.00001 2.19725 A94 1.89777 0.00000 -0.00002 0.00001 -0.00001 1.89776 A95 2.20232 0.00000 0.00001 0.00003 0.00004 2.20236 A96 2.16910 0.00000 0.00002 0.00005 0.00007 2.16917 A97 1.93515 0.00000 -0.00003 0.00001 -0.00002 1.93513 A98 2.17068 0.00000 0.00001 0.00000 0.00001 2.17069 A99 2.17244 0.00000 0.00001 -0.00001 0.00000 2.17244 A100 1.88918 0.00000 -0.00001 0.00000 0.00000 1.88918 A101 2.19274 0.00000 0.00000 0.00003 0.00003 2.19277 A102 2.20043 0.00000 0.00000 -0.00003 -0.00002 2.20041 A103 3.12937 0.00000 0.00005 -0.00003 0.00002 3.12939 A104 3.12206 -0.00001 0.00001 -0.00013 -0.00012 3.12193 A105 3.14338 0.00000 0.00000 0.00002 0.00001 3.14339 A106 3.14211 0.00000 0.00001 0.00000 0.00001 3.14212 D1 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00034 D2 -3.08908 0.00000 -0.00002 0.00001 -0.00001 -3.08910 D3 3.13773 0.00000 0.00000 0.00000 0.00000 3.13772 D4 0.04898 0.00000 -0.00002 0.00001 -0.00001 0.04897 D5 -0.00102 0.00000 0.00002 -0.00002 -0.00001 -0.00102 D6 -3.10559 0.00000 0.00001 0.00000 0.00001 -3.10559 D7 -3.13911 0.00000 0.00002 -0.00002 -0.00001 -3.13912 D8 0.03949 0.00000 0.00000 0.00000 0.00001 0.03950 D9 -2.71979 0.00000 0.00007 -0.00009 -0.00002 -2.71981 D10 0.40096 0.00000 0.00011 -0.00010 0.00001 0.40097 D11 0.41815 0.00000 0.00007 -0.00010 -0.00002 0.41812 D12 -2.74429 0.00000 0.00012 -0.00010 0.00001 -2.74428 D13 0.00194 0.00000 -0.00001 0.00002 0.00001 0.00195 D14 -3.12447 0.00000 -0.00001 0.00001 0.00000 -3.12446 D15 3.09158 0.00000 0.00001 0.00001 0.00002 3.09160 D16 -0.03483 0.00000 0.00001 0.00000 0.00001 -0.03481 D17 0.00078 0.00000 -0.00001 0.00003 0.00001 0.00079 D18 -3.12594 0.00000 -0.00001 0.00002 0.00001 -3.12593 D19 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D20 -0.02117 0.00000 0.00000 0.00000 0.00000 -0.02117 D21 -0.00214 0.00000 0.00002 -0.00002 0.00000 -0.00214 D22 3.13850 0.00000 0.00001 -0.00001 0.00000 3.13850 D23 3.12429 0.00000 0.00001 -0.00001 0.00000 3.12429 D24 -0.01825 0.00000 0.00000 0.00000 0.00000 -0.01825 D25 0.00081 0.00000 0.00000 -0.00001 -0.00001 0.00080 D26 -3.13984 0.00000 0.00001 -0.00001 -0.00001 -3.13984 D27 3.12756 0.00000 -0.00001 0.00000 -0.00001 3.12755 D28 -0.01308 0.00000 0.00000 -0.00001 -0.00001 -0.01309 D29 -0.67941 0.00000 0.00004 0.00004 0.00008 -0.67933 D30 2.45866 0.00000 0.00006 0.00008 0.00014 2.45880 D31 2.46121 0.00000 0.00003 0.00004 0.00008 2.46129 D32 -0.68390 0.00000 0.00005 0.00009 0.00014 -0.68377 D33 2.37308 0.00000 -0.00005 -0.00001 -0.00006 2.37302 D34 -0.77258 0.00000 -0.00005 -0.00003 -0.00008 -0.77266 D35 -0.76501 0.00000 -0.00007 -0.00006 -0.00012 -0.76513 D36 2.37252 0.00000 -0.00006 -0.00008 -0.00014 2.37237 D37 2.40310 0.00000 -0.00004 0.00003 -0.00001 2.40308 D38 -0.74258 0.00000 -0.00004 0.00001 -0.00003 -0.74261 D39 -0.74200 0.00000 -0.00002 0.00007 0.00005 -0.74196 D40 2.39551 0.00000 -0.00003 0.00005 0.00003 2.39553 D41 3.13253 0.00000 0.00000 -0.00001 -0.00001 3.13252 D42 -0.00610 0.00000 0.00001 -0.00001 0.00000 -0.00610 D43 -0.00505 0.00000 0.00000 0.00001 0.00001 -0.00504 D44 3.13951 0.00000 0.00001 0.00001 0.00002 3.13952 D45 3.13753 0.00000 0.00001 0.00001 0.00001 3.13754 D46 -0.00563 0.00000 0.00001 0.00001 0.00002 -0.00561 D47 -0.00808 0.00000 0.00001 -0.00002 -0.00001 -0.00808 D48 3.13195 0.00000 0.00002 -0.00001 0.00000 3.13196 D49 0.01272 0.00000 -0.00001 0.00001 0.00000 0.01272 D50 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14142 D51 -3.13186 0.00000 -0.00002 0.00001 -0.00001 -3.13187 D52 -0.00315 0.00000 -0.00002 0.00000 -0.00002 -0.00317 D53 0.01372 0.00000 -0.00001 0.00001 0.00000 0.01372 D54 3.13862 0.00000 -0.00002 0.00001 -0.00001 3.13861 D55 -3.12630 0.00000 -0.00002 0.00001 -0.00001 -3.12631 D56 -0.00140 0.00000 -0.00002 0.00001 -0.00002 -0.00141 D57 -0.00713 0.00000 0.00001 -0.00001 0.00000 -0.00714 D58 3.13639 0.00000 0.00001 -0.00001 0.00000 3.13639 D59 -3.13575 0.00000 0.00001 -0.00001 0.00000 -3.13575 D60 0.00777 0.00000 0.00001 0.00000 0.00001 0.00778 D61 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00607 D62 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 D63 -3.13086 0.00000 0.00001 0.00000 0.00001 -3.13085 D64 0.00881 0.00000 0.00001 0.00000 0.00001 0.00881 D65 3.13191 0.00000 0.00000 -0.00002 -0.00001 3.13189 D66 -0.00704 0.00000 0.00001 -0.00002 0.00000 -0.00704 D67 -0.00566 0.00000 0.00001 0.00000 0.00001 -0.00566 D68 3.13857 0.00000 0.00002 0.00000 0.00002 3.13859 D69 3.13785 0.00000 0.00001 0.00001 0.00002 3.13787 D70 -0.00420 0.00000 0.00001 0.00001 0.00002 -0.00418 D71 -0.00777 0.00000 0.00001 -0.00001 0.00000 -0.00777 D72 3.13337 0.00000 0.00001 -0.00001 0.00000 3.13337 D73 0.01335 0.00000 -0.00001 0.00001 0.00000 0.01335 D74 3.14102 0.00000 -0.00001 0.00001 -0.00001 3.14102 D75 -3.13091 0.00000 -0.00002 0.00001 -0.00001 -3.13092 D76 -0.00323 0.00000 -0.00002 0.00001 -0.00002 -0.00325 D77 0.01372 0.00000 -0.00001 0.00001 0.00000 0.01372 D78 3.13962 0.00000 -0.00002 0.00001 -0.00001 3.13961 D79 -3.12741 0.00000 -0.00002 0.00001 -0.00001 -3.12742 D80 -0.00151 0.00000 -0.00002 0.00001 -0.00002 -0.00153 D81 -0.00745 0.00000 0.00001 -0.00001 0.00000 -0.00745 D82 3.13527 0.00000 0.00001 0.00000 0.00000 3.13527 D83 -3.13502 0.00000 0.00001 -0.00001 0.00000 -3.13502 D84 0.00770 0.00000 0.00001 0.00000 0.00000 0.00770 D85 -0.00607 0.00000 0.00001 0.00000 0.00000 -0.00607 D86 3.13440 0.00000 0.00001 -0.00001 0.00000 3.13440 D87 -3.13186 0.00000 0.00001 0.00000 0.00001 -3.13185 D88 0.00861 0.00000 0.00001 0.00000 0.00001 0.00862 D89 3.13979 0.00000 0.00003 -0.00004 0.00000 3.13979 D90 0.04441 0.00000 0.00002 -0.00004 -0.00002 0.04440 D91 0.01701 0.00000 0.00000 -0.00003 -0.00004 0.01697 D92 -3.07838 0.00000 -0.00002 -0.00003 -0.00005 -3.07842 D93 3.13291 0.00000 -0.00004 0.00005 0.00002 3.13293 D94 0.22138 0.00000 0.00014 -0.00004 0.00010 0.22148 D95 -0.02569 0.00000 0.00000 0.00005 0.00005 -0.02564 D96 -2.93723 0.00000 0.00017 -0.00004 0.00013 -2.93710 D97 -0.00249 0.00000 0.00001 0.00000 0.00002 -0.00247 D98 3.12831 0.00000 -0.00001 0.00011 0.00011 3.12842 D99 3.09081 0.00000 0.00003 0.00000 0.00003 3.09084 D100 -0.06158 0.00000 0.00001 0.00011 0.00012 -0.06146 D101 -3.14044 0.00000 -0.00002 0.00000 -0.00001 -3.14045 D102 -0.01299 0.00000 -0.00001 0.00003 0.00001 -0.01298 D103 0.00788 0.00000 0.00000 -0.00006 -0.00007 0.00781 D104 3.13533 0.00000 0.00000 -0.00004 -0.00004 3.13529 D105 3.13739 0.00000 0.00004 0.00003 0.00007 3.13746 D106 0.16953 -0.00001 0.00002 -0.00056 -0.00054 0.16900 D107 -0.01489 0.00000 0.00002 0.00014 0.00016 -0.01473 D108 -2.98275 0.00000 0.00000 -0.00045 -0.00045 -2.98319 D109 0.00212 0.00000 -0.00001 -0.00004 -0.00005 0.00207 D110 -3.08778 0.00000 -0.00004 -0.00009 -0.00012 -3.08791 D111 -3.11668 0.00000 -0.00002 -0.00007 -0.00009 -3.11677 D112 0.07661 0.00000 -0.00004 -0.00012 -0.00016 0.07645 D113 0.02355 0.00000 0.00001 -0.00005 -0.00004 0.02351 D114 2.92908 0.00000 -0.00017 0.00006 -0.00011 2.92897 D115 -3.14058 0.00000 0.00002 -0.00001 0.00000 -3.14058 D116 -0.23505 0.00000 -0.00016 0.00009 -0.00008 -0.23513 D117 -0.26515 0.00000 -0.00023 0.00019 -0.00004 -0.26518 D118 2.89898 0.00000 -0.00026 0.00013 -0.00013 2.89885 D119 2.86677 0.00000 -0.00024 0.00018 -0.00006 2.86670 D120 -0.25229 0.00000 -0.00027 0.00012 -0.00016 -0.25244 D121 3.14004 0.00000 -0.00005 0.00000 -0.00005 3.13999 D122 -0.10413 0.00000 -0.00015 0.00003 -0.00012 -0.10425 D123 0.00615 0.00000 -0.00004 0.00001 -0.00003 0.00612 D124 3.04517 0.00000 -0.00014 0.00004 -0.00010 3.04507 D125 -3.13762 0.00000 0.00004 0.00004 0.00008 -3.13754 D126 -0.03768 0.00000 0.00003 0.00006 0.00009 -0.03759 D127 -0.00451 0.00000 0.00003 0.00002 0.00005 -0.00446 D128 3.09543 0.00000 0.00002 0.00004 0.00007 3.09550 D129 0.01769 0.00000 0.00002 0.00001 0.00003 0.01772 D130 -3.12088 0.00000 0.00001 0.00001 0.00002 -3.12086 D131 3.14094 0.00000 0.00000 0.00004 0.00004 3.14098 D132 0.00237 0.00000 -0.00001 0.00005 0.00003 0.00240 D133 0.00128 0.00000 -0.00001 -0.00005 -0.00005 0.00122 D134 -3.09843 0.00000 0.00000 -0.00007 -0.00007 -3.09850 D135 3.12423 0.00000 -0.00003 -0.00001 -0.00004 3.12419 D136 0.02453 0.00000 -0.00002 -0.00003 -0.00006 0.02447 D137 -3.11843 0.00000 0.00002 -0.00003 -0.00001 -3.11844 D138 0.02429 0.00000 0.00003 -0.00004 -0.00001 0.02428 D139 0.01979 0.00000 0.00004 -0.00004 0.00000 0.01979 D140 -3.12067 0.00000 0.00005 -0.00005 0.00000 -3.12068 D141 -0.00536 0.00000 0.00003 -0.00003 0.00000 -0.00536 D142 -3.04425 0.00000 0.00013 -0.00007 0.00006 -3.04419 D143 3.13876 0.00000 0.00002 -0.00003 -0.00001 3.13876 D144 0.09987 0.00000 0.00012 -0.00007 0.00006 0.09993 D145 -3.13246 0.00000 0.00000 0.00006 0.00007 -3.13239 D146 -0.04074 0.00000 0.00002 0.00011 0.00014 -0.04060 D147 -0.01126 0.00000 0.00003 0.00012 0.00015 -0.01111 D148 3.08046 0.00000 0.00005 0.00017 0.00022 3.08068 D149 3.13988 0.00000 -0.00001 -0.00011 -0.00012 3.13975 D150 -0.17138 0.00000 0.00001 0.00046 0.00047 -0.17092 D151 0.01654 0.00000 -0.00003 -0.00017 -0.00020 0.01634 D152 2.98847 0.00000 -0.00001 0.00041 0.00039 2.98886 D153 3.14146 0.00000 -0.00002 0.00002 0.00000 3.14147 D154 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D155 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D156 -3.14134 0.00000 0.00001 -0.00001 0.00001 -3.14133 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.490218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4058 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4062 -DE/DX = 0.0 ! ! R3 R(1,34) 1.458 -DE/DX = 0.0 ! ! R4 R(2,4) 1.388 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3858 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,8) 1.4025 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0831 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4045 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0831 -DE/DX = 0.0 ! ! R12 R(8,11) 1.4148 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,23) 1.423 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4012 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4015 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3919 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0833 -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) 1.3945 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0844 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3945 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0844 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R26 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R27 R(23,25) 1.4016 -DE/DX = 0.0 ! ! R28 R(24,26) 1.3918 -DE/DX = 0.0 ! ! R29 R(24,27) 1.0833 -DE/DX = 0.0 ! ! R30 R(25,28) 1.3917 -DE/DX = 0.0 ! ! R31 R(25,29) 1.0833 -DE/DX = 0.0 ! ! R32 R(26,30) 1.3945 -DE/DX = 0.0 ! ! R33 R(26,31) 1.0844 -DE/DX = 0.0 ! ! R34 R(28,30) 1.3945 -DE/DX = 0.0 ! ! R35 R(28,32) 1.0844 -DE/DX = 0.0 ! ! R36 R(30,33) 1.0836 -DE/DX = 0.0 ! ! R37 R(34,35) 1.3944 -DE/DX = 0.0 ! ! R38 R(34,53) 1.3942 -DE/DX = 0.0 ! ! R39 R(35,36) 1.4135 -DE/DX = 0.0 ! ! R40 R(35,37) 1.0776 -DE/DX = 0.0 ! ! R41 R(36,38) 1.4008 -DE/DX = 0.0 ! ! R42 R(36,55) 1.3727 -DE/DX = 0.0 ! ! R43 R(38,44) 1.4084 -DE/DX = 0.0 ! ! R44 R(38,53) 1.377 -DE/DX = 0.0 ! ! R45 R(39,43) 1.4331 -DE/DX = 0.0 ! ! R46 R(39,57) 1.364 -DE/DX = 0.0 ! ! R47 R(39,59) 1.4074 -DE/DX = 0.0 ! ! R48 R(40,41) 1.4056 -DE/DX = 0.0 ! ! R49 R(40,42) 1.0775 -DE/DX = 0.0 ! ! R50 R(40,59) 1.3945 -DE/DX = 0.0 ! ! R51 R(41,46) 1.4115 -DE/DX = 0.0 ! ! R52 R(41,57) 1.3962 -DE/DX = 0.0 ! ! R53 R(43,44) 1.3998 -DE/DX = 0.0 ! ! R54 R(43,55) 1.3948 -DE/DX = 0.0 ! ! R55 R(44,45) 1.0788 -DE/DX = 0.0 ! ! R56 R(46,47) 1.0867 -DE/DX = 0.0 ! ! R57 R(46,48) 1.3784 -DE/DX = 0.0 ! ! R58 R(48,49) 1.4242 -DE/DX = 0.0 ! ! R59 R(48,50) 1.4214 -DE/DX = 0.0 ! ! R60 R(49,51) 1.1575 -DE/DX = 0.0 ! ! R61 R(50,52) 1.1575 -DE/DX = 0.0 ! ! R62 R(53,54) 1.006 -DE/DX = 0.0 ! ! R63 R(55,56) 1.0061 -DE/DX = 0.0 ! ! R64 R(57,58) 1.0075 -DE/DX = 0.0 ! ! R65 R(59,60) 1.0789 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.2392 -DE/DX = 0.0 ! ! A2 A(2,1,34) 121.8647 -DE/DX = 0.0 ! ! A3 A(3,1,34) 120.8957 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.5467 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0628 -DE/DX = 0.0 ! ! A6 A(4,2,5) 118.3235 -DE/DX = 0.0 ! ! A7 A(1,3,6) 121.5065 -DE/DX = 0.0 ! ! A8 A(1,3,7) 119.4951 -DE/DX = 0.0 ! ! A9 A(6,3,7) 118.965 -DE/DX = 0.0 ! ! A10 A(2,4,8) 120.7418 -DE/DX = 0.0 ! ! A11 A(2,4,9) 119.716 -DE/DX = 0.0 ! ! A12 A(8,4,9) 119.5365 -DE/DX = 0.0 ! ! A13 A(3,6,8) 120.8246 -DE/DX = 0.0 ! ! A14 A(3,6,10) 119.6969 -DE/DX = 0.0 ! ! A15 A(8,6,10) 119.4731 -DE/DX = 0.0 ! ! A16 A(4,8,6) 118.1411 -DE/DX = 0.0 ! ! A17 A(4,8,11) 120.9243 -DE/DX = 0.0 ! ! A18 A(6,8,11) 120.9346 -DE/DX = 0.0 ! ! A19 A(8,11,12) 120.0738 -DE/DX = 0.0 ! ! A20 A(8,11,23) 120.2464 -DE/DX = 0.0 ! ! A21 A(12,11,23) 119.6795 -DE/DX = 0.0 ! ! A22 A(11,12,13) 120.4753 -DE/DX = 0.0 ! ! A23 A(11,12,14) 120.497 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.0272 -DE/DX = 0.0 ! ! A25 A(12,13,15) 120.2922 -DE/DX = 0.0 ! ! A26 A(12,13,16) 119.4763 -DE/DX = 0.0 ! ! A27 A(15,13,16) 120.2312 -DE/DX = 0.0 ! ! A28 A(12,14,17) 120.3111 -DE/DX = 0.0 ! ! A29 A(12,14,18) 119.4981 -DE/DX = 0.0 ! ! A30 A(17,14,18) 120.1907 -DE/DX = 0.0 ! ! A31 A(13,15,19) 120.5584 -DE/DX = 0.0 ! ! A32 A(13,15,20) 119.3692 -DE/DX = 0.0 ! ! A33 A(19,15,20) 120.0683 -DE/DX = 0.0 ! ! A34 A(14,17,19) 120.5372 -DE/DX = 0.0 ! ! A35 A(14,17,21) 119.3877 -DE/DX = 0.0 ! ! A36 A(19,17,21) 120.0682 -DE/DX = 0.0 ! ! A37 A(15,19,17) 119.2673 -DE/DX = 0.0 ! ! A38 A(15,19,22) 120.3671 -DE/DX = 0.0 ! ! A39 A(17,19,22) 120.3655 -DE/DX = 0.0 ! ! A40 A(11,23,24) 120.4265 -DE/DX = 0.0 ! ! A41 A(11,23,25) 120.5591 -DE/DX = 0.0 ! ! A42 A(24,23,25) 119.014 -DE/DX = 0.0 ! ! A43 A(23,24,26) 120.3029 -DE/DX = 0.0 ! ! A44 A(23,24,27) 119.4823 -DE/DX = 0.0 ! ! A45 A(26,24,27) 120.2146 -DE/DX = 0.0 ! ! A46 A(23,25,28) 120.2964 -DE/DX = 0.0 ! ! A47 A(23,25,29) 119.5094 -DE/DX = 0.0 ! ! A48 A(28,25,29) 120.1942 -DE/DX = 0.0 ! ! A49 A(24,26,30) 120.5665 -DE/DX = 0.0 ! ! A50 A(24,26,31) 119.354 -DE/DX = 0.0 ! ! A51 A(30,26,31) 120.0747 -DE/DX = 0.0 ! ! A52 A(25,28,30) 120.57 -DE/DX = 0.0 ! ! A53 A(25,28,32) 119.3579 -DE/DX = 0.0 ! ! A54 A(30,28,32) 120.066 -DE/DX = 0.0 ! ! A55 A(26,30,28) 119.2435 -DE/DX = 0.0 ! ! A56 A(26,30,33) 120.3879 -DE/DX = 0.0 ! ! A57 A(28,30,33) 120.3686 -DE/DX = 0.0 ! ! A58 A(1,34,35) 129.514 -DE/DX = 0.0 ! ! A59 A(1,34,53) 121.4712 -DE/DX = 0.0 ! ! A60 A(35,34,53) 109.0061 -DE/DX = 0.0 ! ! A61 A(34,35,36) 105.8749 -DE/DX = 0.0 ! ! A62 A(34,35,37) 125.3617 -DE/DX = 0.0 ! ! A63 A(36,35,37) 128.7018 -DE/DX = 0.0 ! ! A64 A(35,36,38) 109.1076 -DE/DX = 0.0 ! ! A65 A(35,36,55) 143.4958 -DE/DX = 0.0 ! ! A66 A(38,36,55) 107.3947 -DE/DX = 0.0 ! ! A67 A(36,38,44) 109.1726 -DE/DX = 0.0 ! ! A68 A(36,38,53) 107.1773 -DE/DX = 0.0 ! ! A69 A(44,38,53) 143.6414 -DE/DX = 0.0 ! ! A70 A(43,39,57) 122.9275 -DE/DX = 0.0 ! ! A71 A(43,39,59) 130.3176 -DE/DX = 0.0 ! ! A72 A(57,39,59) 106.7531 -DE/DX = 0.0 ! ! A73 A(41,40,42) 125.2795 -DE/DX = 0.0 ! ! A74 A(41,40,59) 108.1596 -DE/DX = 0.0 ! ! A75 A(42,40,59) 126.5516 -DE/DX = 0.0 ! ! A76 A(40,41,46) 133.7866 -DE/DX = 0.0 ! ! A77 A(40,41,57) 105.9683 -DE/DX = 0.0 ! ! A78 A(46,41,57) 120.2448 -DE/DX = 0.0 ! ! A79 A(39,43,44) 129.9628 -DE/DX = 0.0 ! ! A80 A(39,43,55) 121.1227 -DE/DX = 0.0 ! ! A81 A(44,43,55) 108.9044 -DE/DX = 0.0 ! ! A82 A(38,44,43) 105.7857 -DE/DX = 0.0 ! ! A83 A(38,44,45) 128.4302 -DE/DX = 0.0 ! ! A84 A(43,44,45) 125.713 -DE/DX = 0.0 ! ! A85 A(41,46,47) 115.7206 -DE/DX = 0.0 ! ! A86 A(41,46,48) 129.484 -DE/DX = 0.0 ! ! A87 A(47,46,48) 114.7954 -DE/DX = 0.0 ! ! A88 A(46,48,49) 119.6586 -DE/DX = 0.0 ! ! A89 A(46,48,50) 123.1703 -DE/DX = 0.0 ! ! A90 A(49,48,50) 117.171 -DE/DX = 0.0 ! ! A91 A(34,53,38) 108.8137 -DE/DX = 0.0 ! ! A92 A(34,53,54) 123.8127 -DE/DX = 0.0 ! ! A93 A(38,53,54) 125.8941 -DE/DX = 0.0 ! ! A94 A(36,55,43) 108.7343 -DE/DX = 0.0 ! ! A95 A(36,55,56) 126.1835 -DE/DX = 0.0 ! ! A96 A(43,55,56) 124.2805 -DE/DX = 0.0 ! ! A97 A(39,57,41) 110.8757 -DE/DX = 0.0 ! ! A98 A(39,57,58) 124.3705 -DE/DX = 0.0 ! ! A99 A(41,57,58) 124.4716 -DE/DX = 0.0 ! ! A100 A(39,59,40) 108.2422 -DE/DX = 0.0 ! ! A101 A(39,59,60) 125.6348 -DE/DX = 0.0 ! ! A102 A(40,59,60) 126.0756 -DE/DX = 0.0 ! ! A103 L(48,49,51,22,-1) 179.2996 -DE/DX = 0.0 ! ! A104 L(48,50,52,3,-1) 178.8806 -DE/DX = 0.0 ! ! A105 L(48,49,51,22,-2) 180.1023 -DE/DX = 0.0 ! ! A106 L(48,50,52,3,-2) 180.0297 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0192 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -176.9915 -DE/DX = 0.0 ! ! D3 D(34,1,2,4) 179.7785 -DE/DX = 0.0 ! ! D4 D(34,1,2,5) 2.8062 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -0.0583 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -177.9374 -DE/DX = 0.0 ! ! D7 D(34,1,3,6) -179.858 -DE/DX = 0.0 ! ! D8 D(34,1,3,7) 2.2629 -DE/DX = 0.0 ! ! D9 D(2,1,34,35) -155.8323 -DE/DX = 0.0 ! ! D10 D(2,1,34,53) 22.9733 -DE/DX = 0.0 ! ! D11 D(3,1,34,35) 23.958 -DE/DX = 0.0 ! ! D12 D(3,1,34,53) -157.2364 -DE/DX = 0.0 ! ! D13 D(1,2,4,8) 0.1111 -DE/DX = 0.0 ! ! D14 D(1,2,4,9) -179.0187 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 177.1344 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -1.9954 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) 0.0447 -DE/DX = 0.0 ! ! D18 D(1,3,6,10) -179.1032 -DE/DX = 0.0 ! ! D19 D(7,3,6,8) 177.9348 -DE/DX = 0.0 ! ! D20 D(7,3,6,10) -1.2132 -DE/DX = 0.0 ! ! D21 D(2,4,8,6) -0.1228 -DE/DX = 0.0 ! ! D22 D(2,4,8,11) 179.8228 -DE/DX = 0.0 ! ! D23 D(9,4,8,6) 179.0086 -DE/DX = 0.0 ! ! D24 D(9,4,8,11) -1.0459 -DE/DX = 0.0 ! ! D25 D(3,6,8,4) 0.0462 -DE/DX = 0.0 ! ! D26 D(3,6,8,11) -179.8993 -DE/DX = 0.0 ! ! D27 D(10,6,8,4) 179.196 -DE/DX = 0.0 ! ! D28 D(10,6,8,11) -0.7495 -DE/DX = 0.0 ! ! D29 D(4,8,11,12) -38.927 -DE/DX = 0.0 ! ! D30 D(4,8,11,23) 140.8711 -DE/DX = 0.0 ! ! D31 D(6,8,11,12) 141.017 -DE/DX = 0.0 ! ! D32 D(6,8,11,23) -39.1849 -DE/DX = 0.0 ! ! D33 D(8,11,12,13) 135.9677 -DE/DX = 0.0 ! ! D34 D(8,11,12,14) -44.2655 -DE/DX = 0.0 ! ! D35 D(23,11,12,13) -43.8316 -DE/DX = 0.0 ! ! D36 D(23,11,12,14) 135.9352 -DE/DX = 0.0 ! ! D37 D(8,11,23,24) 137.6873 -DE/DX = 0.0 ! ! D38 D(8,11,23,25) -42.5466 -DE/DX = 0.0 ! ! D39 D(12,11,23,24) -42.5137 -DE/DX = 0.0 ! ! D40 D(12,11,23,25) 137.2524 -DE/DX = 0.0 ! ! D41 D(11,12,13,15) 179.481 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) -0.3493 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) -0.2892 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) 179.8805 -DE/DX = 0.0 ! ! D45 D(11,12,14,17) 179.767 -DE/DX = 0.0 ! ! D46 D(11,12,14,18) -0.3225 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -0.4628 -DE/DX = 0.0 ! ! D48 D(13,12,14,18) 179.4477 -DE/DX = 0.0 ! ! D49 D(12,13,15,19) 0.7289 -DE/DX = 0.0 ! ! D50 D(12,13,15,20) 179.9907 -DE/DX = 0.0 ! ! D51 D(16,13,15,19) -179.4422 -DE/DX = 0.0 ! ! D52 D(16,13,15,20) -0.1804 -DE/DX = 0.0 ! ! D53 D(12,14,17,19) 0.7863 -DE/DX = 0.0 ! ! D54 D(12,14,17,21) 179.8297 -DE/DX = 0.0 ! ! D55 D(18,14,17,19) -179.1235 -DE/DX = 0.0 ! ! D56 D(18,14,17,21) -0.0801 -DE/DX = 0.0 ! ! D57 D(13,15,19,17) -0.4086 -DE/DX = 0.0 ! ! D58 D(13,15,19,22) 179.7018 -DE/DX = 0.0 ! ! D59 D(20,15,19,17) -179.6653 -DE/DX = 0.0 ! ! D60 D(20,15,19,22) 0.4452 -DE/DX = 0.0 ! ! D61 D(14,17,19,15) -0.3481 -DE/DX = 0.0 ! ! D62 D(14,17,19,22) 179.5414 -DE/DX = 0.0 ! ! D63 D(21,17,19,15) -179.385 -DE/DX = 0.0 ! ! D64 D(21,17,19,22) 0.5046 -DE/DX = 0.0 ! ! D65 D(11,23,24,26) 179.4451 -DE/DX = 0.0 ! ! D66 D(11,23,24,27) -0.4033 -DE/DX = 0.0 ! ! D67 D(25,23,24,26) -0.3246 -DE/DX = 0.0 ! ! D68 D(25,23,24,27) 179.827 -DE/DX = 0.0 ! ! D69 D(11,23,25,28) 179.7855 -DE/DX = 0.0 ! ! D70 D(11,23,25,29) -0.2407 -DE/DX = 0.0 ! ! D71 D(24,23,25,28) -0.4451 -DE/DX = 0.0 ! ! D72 D(24,23,25,29) 179.5287 -DE/DX = 0.0 ! ! D73 D(23,24,26,30) 0.765 -DE/DX = 0.0 ! ! D74 D(23,24,26,31) 179.9674 -DE/DX = 0.0 ! ! D75 D(27,24,26,30) -179.3877 -DE/DX = 0.0 ! ! D76 D(27,24,26,31) -0.1852 -DE/DX = 0.0 ! ! D77 D(23,25,28,30) 0.7861 -DE/DX = 0.0 ! ! D78 D(23,25,28,32) 179.8869 -DE/DX = 0.0 ! ! D79 D(29,25,28,30) -179.1875 -DE/DX = 0.0 ! ! D80 D(29,25,28,32) -0.0867 -DE/DX = 0.0 ! ! D81 D(24,26,30,28) -0.4269 -DE/DX = 0.0 ! ! D82 D(24,26,30,33) 179.6376 -DE/DX = 0.0 ! ! D83 D(31,26,30,28) -179.6236 -DE/DX = 0.0 ! ! D84 D(31,26,30,33) 0.4409 -DE/DX = 0.0 ! ! D85 D(25,28,30,26) -0.3478 -DE/DX = 0.0 ! ! D86 D(25,28,30,33) 179.5877 -DE/DX = 0.0 ! ! D87 D(32,28,30,26) -179.4423 -DE/DX = 0.0 ! ! D88 D(32,28,30,33) 0.4932 -DE/DX = 0.0 ! ! D89 D(1,34,35,36) 179.8969 -DE/DX = 0.0 ! ! D90 D(1,34,35,37) 2.5447 -DE/DX = 0.0 ! ! D91 D(53,34,35,36) 0.9743 -DE/DX = 0.0 ! ! D92 D(53,34,35,37) -176.3779 -DE/DX = 0.0 ! ! D93 D(1,34,53,38) 179.5028 -DE/DX = 0.0 ! ! D94 D(1,34,53,54) 12.6839 -DE/DX = 0.0 ! ! D95 D(35,34,53,38) -1.4718 -DE/DX = 0.0 ! ! D96 D(35,34,53,54) -168.2906 -DE/DX = 0.0 ! ! D97 D(34,35,36,38) -0.1427 -DE/DX = 0.0 ! ! D98 D(34,35,36,55) 179.239 -DE/DX = 0.0 ! ! D99 D(37,35,36,38) 177.0903 -DE/DX = 0.0 ! ! D100 D(37,35,36,55) -3.528 -DE/DX = 0.0 ! ! D101 D(35,36,38,44) -179.9338 -DE/DX = 0.0 ! ! D102 D(35,36,38,53) -0.7442 -DE/DX = 0.0 ! ! D103 D(55,36,38,44) 0.4517 -DE/DX = 0.0 ! ! D104 D(55,36,38,53) 179.6412 -DE/DX = 0.0 ! ! D105 D(35,36,55,43) 179.7593 -DE/DX = 0.0 ! ! D106 D(35,36,55,56) 9.7136 -DE/DX = 0.0 ! ! D107 D(38,36,55,43) -0.853 -DE/DX = 0.0 ! ! D108 D(38,36,55,56) -170.8987 -DE/DX = 0.0 ! ! D109 D(36,38,44,43) 0.1214 -DE/DX = 0.0 ! ! D110 D(36,38,44,45) -176.9169 -DE/DX = 0.0 ! ! D111 D(53,38,44,43) -178.5724 -DE/DX = 0.0 ! ! D112 D(53,38,44,45) 4.3893 -DE/DX = 0.0 ! ! D113 D(36,38,53,34) 1.3492 -DE/DX = 0.0 ! ! D114 D(36,38,53,54) 167.8239 -DE/DX = 0.0 ! ! D115 D(44,38,53,34) -179.9422 -DE/DX = 0.0 ! ! D116 D(44,38,53,54) -13.4674 -DE/DX = 0.0 ! ! D117 D(57,39,43,44) -15.1918 -DE/DX = 0.0 ! ! D118 D(57,39,43,55) 166.0996 -DE/DX = 0.0 ! ! D119 D(59,39,43,44) 164.2537 -DE/DX = 0.0 ! ! D120 D(59,39,43,55) -14.455 -DE/DX = 0.0 ! ! D121 D(43,39,57,41) 179.911 -DE/DX = 0.0 ! ! D122 D(43,39,57,58) -5.9664 -DE/DX = 0.0 ! ! D123 D(59,39,57,41) 0.3525 -DE/DX = 0.0 ! ! D124 D(59,39,57,58) 174.4752 -DE/DX = 0.0 ! ! D125 D(43,39,59,40) -179.7723 -DE/DX = 0.0 ! ! D126 D(43,39,59,60) -2.1589 -DE/DX = 0.0 ! ! D127 D(57,39,59,40) -0.2584 -DE/DX = 0.0 ! ! D128 D(57,39,59,60) 177.355 -DE/DX = 0.0 ! ! D129 D(42,40,41,46) 1.0133 -DE/DX = 0.0 ! ! D130 D(42,40,41,57) -178.8133 -DE/DX = 0.0 ! ! D131 D(59,40,41,46) 179.9624 -DE/DX = 0.0 ! ! D132 D(59,40,41,57) 0.1358 -DE/DX = 0.0 ! ! D133 D(41,40,59,39) 0.0732 -DE/DX = 0.0 ! ! D134 D(41,40,59,60) -177.5269 -DE/DX = 0.0 ! ! D135 D(42,40,59,39) 179.0053 -DE/DX = 0.0 ! ! D136 D(42,40,59,60) 1.4052 -DE/DX = 0.0 ! ! D137 D(40,41,46,47) -178.6729 -DE/DX = 0.0 ! ! D138 D(40,41,46,48) 1.3916 -DE/DX = 0.0 ! ! D139 D(57,41,46,47) 1.1341 -DE/DX = 0.0 ! ! D140 D(57,41,46,48) -178.8013 -DE/DX = 0.0 ! ! D141 D(40,41,57,39) -0.307 -DE/DX = 0.0 ! ! D142 D(40,41,57,58) -174.4225 -DE/DX = 0.0 ! ! D143 D(46,41,57,39) 179.8379 -DE/DX = 0.0 ! ! D144 D(46,41,57,58) 5.7224 -DE/DX = 0.0 ! ! D145 D(39,43,44,38) -179.4769 -DE/DX = 0.0 ! ! D146 D(39,43,44,45) -2.3342 -DE/DX = 0.0 ! ! D147 D(55,43,44,38) -0.6454 -DE/DX = 0.0 ! ! D148 D(55,43,44,45) 176.4973 -DE/DX = 0.0 ! ! D149 D(39,43,55,36) 179.9016 -DE/DX = 0.0 ! ! D150 D(39,43,55,56) -9.8196 -DE/DX = 0.0 ! ! D151 D(44,43,55,36) 0.9478 -DE/DX = 0.0 ! ! D152 D(44,43,55,56) 171.2265 -DE/DX = 0.0 ! ! D153 D(41,46,48,49) 179.9927 -DE/DX = 0.0 ! ! D154 D(41,46,48,50) -0.0494 -DE/DX = 0.0 ! ! D155 D(47,46,48,49) 0.0567 -DE/DX = 0.0 ! ! D156 D(47,46,48,50) -179.9854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H22N6 Framework group C1[X(C32H22N6)] Deg. of freedom 174 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 1.561653 -0.242124 -0.080779 2 6 0 2.187674 0.832210 0.575111 3 6 0 2.394243 -1.194826 -0.694506 4 6 0 3.569931 0.950994 0.617730 5 1 0 1.591336 1.567011 1.105502 6 6 0 3.774911 -1.081355 -0.657049 7 1 0 1.949986 -2.019916 -1.239104 8 6 0 4.390899 -0.003994 0.000579 9 1 0 4.021334 1.782377 1.145040 10 1 0 4.387985 -1.824361 -1.152171 11 7 0 5.800109 0.115269 0.038448 12 6 0 6.411475 1.394028 -0.092004 13 6 0 7.469322 1.765076 0.748683 14 6 0 5.967610 2.298551 -1.066191 15 6 0 8.071508 3.012366 0.610671 16 1 0 7.816956 1.072304 1.505504 17 6 0 6.564986 3.549763 -1.187165 18 1 0 5.156162 2.016088 -1.726245 19 6 0 7.621934 3.913897 -0.353500 20 1 0 8.888870 3.284098 1.269382 21 1 0 6.211514 4.236885 -1.948017 22 1 0 8.089898 4.886038 -0.455047 23 6 0 6.612862 -1.039974 0.211176 24 6 0 7.781105 -1.205398 -0.545062 25 6 0 6.260531 -2.026402 1.142489 26 6 0 8.580214 -2.330728 -0.365835 27 1 0 8.059118 -0.449057 -1.269031 28 6 0 7.057044 -3.156218 1.303788 29 1 0 5.363258 -1.902996 1.736797 30 6 0 8.222667 -3.315022 0.554954 31 1 0 9.480531 -2.443386 -0.959605 32 1 0 6.771095 -3.909020 2.030057 33 1 0 8.843945 -4.192866 0.687965 34 6 0 0.110540 -0.376265 -0.125766 35 6 0 -0.669848 -1.518530 -0.300291 36 6 0 -2.012744 -1.079165 -0.260291 37 1 0 -0.292198 -2.523320 -0.395233 38 6 0 -2.035872 0.307177 -0.061166 39 6 0 -5.581408 -0.543503 -0.246776 40 6 0 -7.713780 -1.261362 -0.549629 41 6 0 -7.766774 0.029205 0.004811 42 1 0 -8.569189 -1.857933 -0.820465 43 6 0 -4.156391 -0.400892 -0.194387 44 6 0 -3.373436 0.746234 -0.019564 45 1 0 -3.745632 1.754533 0.073600 46 6 0 -8.821858 0.889674 0.377242 47 1 0 -8.524278 1.859016 0.768088 48 6 0 -10.183382 0.682633 0.320128 49 6 0 -11.070975 1.707419 0.756428 50 6 0 -10.767536 -0.520800 -0.160416 51 7 0 -11.781173 2.548532 1.114272 52 7 0 -11.222529 -1.508828 -0.556041 53 7 0 -0.727741 0.725534 0.038946 54 1 0 -0.409985 1.679619 0.012402 55 7 0 -3.315333 -1.502272 -0.352627 56 1 0 -3.629784 -2.457812 -0.368029 57 7 0 -6.439912 0.431288 0.169486 58 1 0 -6.154747 1.285025 0.622195 59 6 0 -6.373316 -1.612852 -0.705175 60 1 0 -6.002864 -2.527898 -1.140378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020184 0.0228953 0.0216192 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39264 -14.38245 -14.37673 -14.35982 -14.31965 Alpha occ. eigenvalues -- -14.31367 -10.25133 -10.24545 -10.23909 -10.23877 Alpha occ. eigenvalues -- -10.23708 -10.23368 -10.23149 -10.23081 -10.23042 Alpha occ. eigenvalues -- -10.21950 -10.21935 -10.21815 -10.21468 -10.20494 Alpha occ. eigenvalues -- -10.19886 -10.19811 -10.19630 -10.19587 -10.19384 Alpha occ. eigenvalues -- -10.19109 -10.19026 -10.18945 -10.18914 -10.18853 Alpha occ. eigenvalues -- -10.18833 -10.18732 -10.18681 -10.18634 -10.18599 Alpha occ. eigenvalues -- -10.18594 -10.18481 -10.18377 -1.02511 -1.01575 Alpha occ. eigenvalues -- -0.98437 -0.98314 -0.92468 -0.91031 -0.87994 Alpha occ. eigenvalues -- -0.87352 -0.85668 -0.85362 -0.81884 -0.81559 Alpha occ. eigenvalues -- -0.80229 -0.79439 -0.77797 -0.77602 -0.76516 Alpha occ. eigenvalues -- -0.76299 -0.76115 -0.74061 -0.72182 -0.68651 Alpha occ. eigenvalues -- -0.65424 -0.64712 -0.63557 -0.63140 -0.62705 Alpha occ. eigenvalues -- -0.62572 -0.62091 -0.61670 -0.61409 -0.60385 Alpha occ. eigenvalues -- -0.59872 -0.58700 -0.56608 -0.55414 -0.55132 Alpha occ. eigenvalues -- -0.53743 -0.51149 -0.50445 -0.49716 -0.49429 Alpha occ. eigenvalues -- -0.49057 -0.48578 -0.47483 -0.47346 -0.47010 Alpha occ. eigenvalues -- -0.46889 -0.46272 -0.45867 -0.45715 -0.45311 Alpha occ. eigenvalues -- -0.45219 -0.44617 -0.44177 -0.43974 -0.43833 Alpha occ. eigenvalues -- -0.43710 -0.41921 -0.41527 -0.41369 -0.40389 Alpha occ. eigenvalues -- -0.39576 -0.39379 -0.39222 -0.38619 -0.38418 Alpha occ. eigenvalues -- -0.37945 -0.37582 -0.37499 -0.36884 -0.36819 Alpha occ. eigenvalues -- -0.36054 -0.35953 -0.35074 -0.34907 -0.33869 Alpha occ. eigenvalues -- -0.32935 -0.32335 -0.30265 -0.29064 -0.28355 Alpha occ. eigenvalues -- -0.28063 -0.27813 -0.26892 -0.26715 -0.25001 Alpha occ. eigenvalues -- -0.24293 -0.21365 -0.18928 Alpha virt. eigenvalues -- -0.10085 -0.05727 -0.04478 -0.03727 -0.02791 Alpha virt. eigenvalues -- -0.02506 -0.02282 -0.01918 -0.01603 -0.01322 Alpha virt. eigenvalues -- -0.00620 -0.00476 -0.00284 0.00158 0.00895 Alpha virt. eigenvalues -- 0.01421 0.01508 0.01869 0.01970 0.02300 Alpha virt. eigenvalues -- 0.02409 0.02559 0.02778 0.03160 0.03221 Alpha virt. eigenvalues -- 0.03640 0.03717 0.03801 0.04182 0.04241 Alpha virt. eigenvalues -- 0.04389 0.04706 0.05067 0.05199 0.05340 Alpha virt. eigenvalues -- 0.05473 0.05866 0.05985 0.06271 0.06516 Alpha virt. eigenvalues -- 0.06674 0.07073 0.07398 0.07585 0.07764 Alpha virt. eigenvalues -- 0.08361 0.08410 0.08530 0.08785 0.08989 Alpha virt. eigenvalues -- 0.09189 0.09426 0.09545 0.09790 0.09910 Alpha virt. eigenvalues -- 0.10588 0.10759 0.10900 0.11015 0.11034 Alpha virt. eigenvalues -- 0.11395 0.11662 0.11761 0.11997 0.12184 Alpha virt. eigenvalues -- 0.12383 0.12487 0.12666 0.12843 0.13067 Alpha virt. eigenvalues -- 0.13168 0.13267 0.13401 0.13632 0.13712 Alpha virt. eigenvalues -- 0.14008 0.14152 0.14337 0.14387 0.14641 Alpha virt. eigenvalues -- 0.14795 0.14943 0.15232 0.15560 0.15586 Alpha virt. eigenvalues -- 0.15649 0.16103 0.16165 0.16252 0.16613 Alpha virt. eigenvalues -- 0.16690 0.16936 0.17076 0.17244 0.17321 Alpha virt. eigenvalues -- 0.17749 0.17872 0.17942 0.18224 0.18372 Alpha virt. eigenvalues -- 0.18504 0.18801 0.18921 0.19062 0.19151 Alpha virt. eigenvalues -- 0.19284 0.19444 0.19562 0.19760 0.19910 Alpha virt. eigenvalues -- 0.20081 0.20413 0.20490 0.20525 0.20764 Alpha virt. eigenvalues -- 0.20813 0.20972 0.20980 0.21209 0.21328 Alpha virt. eigenvalues -- 0.21608 0.21751 0.22036 0.22069 0.22225 Alpha virt. eigenvalues -- 0.22478 0.22615 0.22692 0.22991 0.23199 Alpha virt. eigenvalues -- 0.23309 0.23593 0.23787 0.23823 0.24141 Alpha virt. eigenvalues -- 0.24298 0.24458 0.24610 0.24696 0.25149 Alpha virt. eigenvalues -- 0.25195 0.25324 0.25383 0.25575 0.25692 Alpha virt. eigenvalues -- 0.25966 0.26032 0.26290 0.26417 0.26659 Alpha virt. eigenvalues -- 0.26775 0.26899 0.26969 0.27057 0.27374 Alpha virt. eigenvalues -- 0.27491 0.27681 0.27774 0.28065 0.28244 Alpha virt. eigenvalues -- 0.28379 0.28697 0.28834 0.29169 0.29179 Alpha virt. eigenvalues -- 0.29231 0.29496 0.29775 0.29853 0.30036 Alpha virt. eigenvalues -- 0.30469 0.30800 0.31107 0.31288 0.31512 Alpha virt. eigenvalues -- 0.31842 0.32004 0.32246 0.32481 0.32766 Alpha virt. eigenvalues -- 0.32864 0.33140 0.33250 0.33472 0.33745 Alpha virt. eigenvalues -- 0.33967 0.34428 0.34638 0.34909 0.35148 Alpha virt. eigenvalues -- 0.35290 0.35413 0.36089 0.36533 0.36673 Alpha virt. eigenvalues -- 0.37253 0.37682 0.37953 0.38395 0.38468 Alpha virt. eigenvalues -- 0.38920 0.39608 0.39795 0.40519 0.40754 Alpha virt. eigenvalues -- 0.41640 0.42029 0.42346 0.42670 0.43644 Alpha virt. eigenvalues -- 0.44883 0.45084 0.45219 0.46343 0.47610 Alpha virt. eigenvalues -- 0.48039 0.48733 0.49155 0.49932 0.50790 Alpha virt. eigenvalues -- 0.51359 0.51641 0.52258 0.52298 0.52527 Alpha virt. eigenvalues -- 0.52657 0.53090 0.53709 0.53889 0.54336 Alpha virt. eigenvalues -- 0.54586 0.55115 0.55399 0.55470 0.55714 Alpha virt. eigenvalues -- 0.55953 0.56462 0.57157 0.57523 0.57791 Alpha virt. eigenvalues -- 0.58120 0.58250 0.58412 0.58789 0.59180 Alpha virt. eigenvalues -- 0.59406 0.60099 0.60604 0.60767 0.60985 Alpha virt. eigenvalues -- 0.61173 0.61400 0.61719 0.62041 0.62340 Alpha virt. eigenvalues -- 0.62420 0.62649 0.63270 0.63401 0.63562 Alpha virt. eigenvalues -- 0.64091 0.64421 0.64702 0.64896 0.65120 Alpha virt. eigenvalues -- 0.65408 0.65761 0.66267 0.66638 0.66807 Alpha virt. eigenvalues -- 0.67174 0.67229 0.67520 0.67831 0.68369 Alpha virt. eigenvalues -- 0.68638 0.68763 0.68921 0.69255 0.69603 Alpha virt. eigenvalues -- 0.70006 0.70139 0.70286 0.70864 0.71088 Alpha virt. eigenvalues -- 0.71383 0.71539 0.71939 0.71980 0.72461 Alpha virt. eigenvalues -- 0.73015 0.73156 0.73468 0.73722 0.74035 Alpha virt. eigenvalues -- 0.74211 0.74299 0.74468 0.75312 0.75507 Alpha virt. eigenvalues -- 0.75988 0.76272 0.76625 0.77029 0.77238 Alpha virt. eigenvalues -- 0.77652 0.77939 0.78295 0.79084 0.79451 Alpha virt. eigenvalues -- 0.80113 0.80212 0.80539 0.80806 0.81458 Alpha virt. eigenvalues -- 0.81625 0.81957 0.82237 0.82484 0.82819 Alpha virt. eigenvalues -- 0.83270 0.83450 0.83931 0.84178 0.84301 Alpha virt. eigenvalues -- 0.84856 0.85494 0.85665 0.85765 0.86085 Alpha virt. eigenvalues -- 0.86330 0.87327 0.87390 0.88024 0.88162 Alpha virt. eigenvalues -- 0.88255 0.88535 0.88838 0.89193 0.89500 Alpha virt. eigenvalues -- 0.89747 0.89885 0.90450 0.90586 0.91175 Alpha virt. eigenvalues -- 0.91265 0.91468 0.91859 0.92162 0.92410 Alpha virt. eigenvalues -- 0.92844 0.93437 0.93691 0.94176 0.94688 Alpha virt. eigenvalues -- 0.94870 0.95444 0.95755 0.95852 0.96268 Alpha virt. eigenvalues -- 0.96487 0.96921 0.98191 0.98598 0.98999 Alpha virt. eigenvalues -- 0.99436 0.99700 1.00092 1.00578 1.01184 Alpha virt. eigenvalues -- 1.01619 1.02152 1.02383 1.02506 1.02890 Alpha virt. eigenvalues -- 1.03184 1.03801 1.04397 1.04679 1.04995 Alpha virt. eigenvalues -- 1.05555 1.06500 1.06674 1.06913 1.07020 Alpha virt. eigenvalues -- 1.07566 1.08054 1.08307 1.08398 1.09010 Alpha virt. eigenvalues -- 1.09555 1.09896 1.10626 1.10912 1.11063 Alpha virt. eigenvalues -- 1.11882 1.12491 1.12790 1.13008 1.13737 Alpha virt. eigenvalues -- 1.14781 1.15075 1.15514 1.15782 1.16307 Alpha virt. eigenvalues -- 1.16574 1.17626 1.19452 1.20274 1.20847 Alpha virt. eigenvalues -- 1.22964 1.23545 1.24283 1.25192 1.25706 Alpha virt. eigenvalues -- 1.27798 1.29350 1.29389 1.30228 1.30512 Alpha virt. eigenvalues -- 1.30896 1.31166 1.32106 1.33712 1.34911 Alpha virt. eigenvalues -- 1.35820 1.37256 1.37711 1.38371 1.41497 Alpha virt. eigenvalues -- 1.42708 1.44548 1.45578 1.46644 1.47657 Alpha virt. eigenvalues -- 1.49316 1.49398 1.50057 1.50150 1.50265 Alpha virt. eigenvalues -- 1.50936 1.51099 1.51491 1.51945 1.52051 Alpha virt. eigenvalues -- 1.52612 1.53088 1.53248 1.53899 1.54286 Alpha virt. eigenvalues -- 1.54506 1.55016 1.55172 1.55725 1.56077 Alpha virt. eigenvalues -- 1.56155 1.56498 1.57007 1.57078 1.57877 Alpha virt. eigenvalues -- 1.58295 1.58749 1.59288 1.59794 1.60734 Alpha virt. eigenvalues -- 1.60955 1.61973 1.62287 1.63000 1.63600 Alpha virt. eigenvalues -- 1.64645 1.65063 1.65422 1.66047 1.66563 Alpha virt. eigenvalues -- 1.67366 1.67439 1.67725 1.67953 1.69134 Alpha virt. eigenvalues -- 1.69298 1.69781 1.70003 1.70675 1.71285 Alpha virt. eigenvalues -- 1.72048 1.72531 1.73482 1.73907 1.74105 Alpha virt. eigenvalues -- 1.74293 1.74324 1.75543 1.76645 1.77472 Alpha virt. eigenvalues -- 1.77643 1.77821 1.78124 1.78661 1.80238 Alpha virt. eigenvalues -- 1.81259 1.81504 1.81778 1.81977 1.82718 Alpha virt. eigenvalues -- 1.82786 1.83154 1.83691 1.84335 1.84864 Alpha virt. eigenvalues -- 1.85947 1.86549 1.86797 1.87187 1.87804 Alpha virt. eigenvalues -- 1.88929 1.90545 1.90994 1.91317 1.91459 Alpha virt. eigenvalues -- 1.91954 1.92081 1.92636 1.93633 1.93934 Alpha virt. eigenvalues -- 1.94328 1.94443 1.94499 1.94787 1.95243 Alpha virt. eigenvalues -- 1.95807 1.96201 1.96799 1.97231 1.97285 Alpha virt. eigenvalues -- 1.97633 1.98442 1.99250 2.00004 2.00105 Alpha virt. eigenvalues -- 2.00341 2.00776 2.01131 2.01858 2.02768 Alpha virt. eigenvalues -- 2.03302 2.04159 2.04403 2.05051 2.06087 Alpha virt. eigenvalues -- 2.06685 2.06798 2.07468 2.07676 2.07933 Alpha virt. eigenvalues -- 2.08310 2.08533 2.08837 2.09003 2.09199 Alpha virt. eigenvalues -- 2.10120 2.10402 2.11905 2.12130 2.12392 Alpha virt. eigenvalues -- 2.12768 2.13478 2.14623 2.17666 2.18059 Alpha virt. eigenvalues -- 2.22223 2.22536 2.22947 2.24200 2.26167 Alpha virt. eigenvalues -- 2.26948 2.27972 2.28736 2.29105 2.31292 Alpha virt. eigenvalues -- 2.31782 2.33275 2.33675 2.33759 2.34864 Alpha virt. eigenvalues -- 2.36313 2.37846 2.38553 2.39505 2.39573 Alpha virt. eigenvalues -- 2.40099 2.40543 2.41125 2.41511 2.41830 Alpha virt. eigenvalues -- 2.42500 2.42634 2.43058 2.43791 2.45036 Alpha virt. eigenvalues -- 2.45977 2.46962 2.48810 2.48910 2.50190 Alpha virt. eigenvalues -- 2.51842 2.52719 2.54834 2.55152 2.55583 Alpha virt. eigenvalues -- 2.55797 2.56699 2.58120 2.59222 2.61404 Alpha virt. eigenvalues -- 2.62368 2.62843 2.63060 2.63231 2.64933 Alpha virt. eigenvalues -- 2.65181 2.65207 2.66065 2.66425 2.68963 Alpha virt. eigenvalues -- 2.69644 2.70283 2.70361 2.70602 2.70657 Alpha virt. eigenvalues -- 2.70981 2.71174 2.71598 2.72205 2.72723 Alpha virt. eigenvalues -- 2.73201 2.74057 2.74069 2.74659 2.74938 Alpha virt. eigenvalues -- 2.75518 2.75919 2.76124 2.76218 2.76445 Alpha virt. eigenvalues -- 2.76751 2.76986 2.78421 2.78754 2.80040 Alpha virt. eigenvalues -- 2.80143 2.80811 2.81005 2.81674 2.82334 Alpha virt. eigenvalues -- 2.82705 2.83189 2.83997 2.84375 2.84748 Alpha virt. eigenvalues -- 2.85347 2.86027 2.86114 2.86658 2.86985 Alpha virt. eigenvalues -- 2.87921 2.88219 2.89181 2.90564 2.91074 Alpha virt. eigenvalues -- 2.91180 2.91566 2.92402 2.92902 2.93015 Alpha virt. eigenvalues -- 2.93319 2.93646 2.94236 2.94697 2.95195 Alpha virt. eigenvalues -- 2.95533 2.95952 2.96843 2.97586 2.97789 Alpha virt. eigenvalues -- 2.98557 2.99853 3.00344 3.00392 3.00937 Alpha virt. eigenvalues -- 3.02010 3.02404 3.04332 3.05699 3.06078 Alpha virt. eigenvalues -- 3.07623 3.08938 3.10206 3.11108 3.11804 Alpha virt. eigenvalues -- 3.12188 3.12452 3.13148 3.15398 3.16286 Alpha virt. eigenvalues -- 3.18151 3.18375 3.19117 3.20291 3.22163 Alpha virt. eigenvalues -- 3.23701 3.25270 3.26047 3.26512 3.29923 Alpha virt. eigenvalues -- 3.32709 3.35401 3.36266 3.37069 3.37268 Alpha virt. eigenvalues -- 3.38034 3.38651 3.38790 3.41099 3.43373 Alpha virt. eigenvalues -- 3.45433 3.46178 3.47648 3.48327 3.48579 Alpha virt. eigenvalues -- 3.49949 3.51064 3.51402 3.52180 3.52925 Alpha virt. eigenvalues -- 3.53442 3.55084 3.56034 3.56897 3.61060 Alpha virt. eigenvalues -- 3.63087 3.64026 3.64997 3.67856 3.80154 Alpha virt. eigenvalues -- 3.81182 3.84145 3.85546 3.87144 3.87719 Alpha virt. eigenvalues -- 3.89978 3.90460 3.90633 3.92917 3.95414 Alpha virt. eigenvalues -- 3.98414 3.98659 3.98963 3.99306 4.01042 Alpha virt. eigenvalues -- 4.01190 4.02561 4.03774 4.04948 4.05544 Alpha virt. eigenvalues -- 4.07116 4.09115 4.14026 4.14438 4.15111 Alpha virt. eigenvalues -- 4.15706 4.17032 4.17877 4.18136 4.19719 Alpha virt. eigenvalues -- 4.30763 4.44968 4.56279 4.60951 4.61403 Alpha virt. eigenvalues -- 4.65058 4.84229 4.84545 4.84723 4.89391 Alpha virt. eigenvalues -- 4.91850 4.94758 5.07030 5.09086 5.11631 Alpha virt. eigenvalues -- 5.14982 5.21855 23.57051 23.59844 23.66337 Alpha virt. eigenvalues -- 23.67296 23.73963 23.81255 23.85182 23.91939 Alpha virt. eigenvalues -- 23.93473 23.94027 23.94822 23.95496 23.95825 Alpha virt. eigenvalues -- 23.98262 23.98410 24.00209 24.02156 24.03652 Alpha virt. eigenvalues -- 24.05839 24.05914 24.08600 24.08854 24.09907 Alpha virt. eigenvalues -- 24.10777 24.13045 24.14391 24.15843 24.17325 Alpha virt. eigenvalues -- 24.18502 24.18880 24.40717 24.51580 35.63482 Alpha virt. eigenvalues -- 35.65582 35.66024 35.70034 35.87275 35.90247 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.785324 2 C -0.486090 3 C -0.558124 4 C -0.184961 5 H 0.110977 6 C -0.086283 7 H 0.121073 8 C -0.229133 9 H 0.140342 10 H 0.141338 11 N 0.793824 12 C -0.557229 13 C 0.403994 14 C 0.216609 15 C -0.448721 16 H 0.135670 17 C -0.454824 18 H 0.135904 19 C 0.018840 20 H 0.129032 21 H 0.127662 22 H 0.126407 23 C -0.576619 24 C 0.437164 25 C 0.184053 26 C -0.440948 27 H 0.135047 28 C -0.426585 29 H 0.137231 30 C -0.000765 31 H 0.128745 32 H 0.127691 33 H 0.126189 34 C -0.154226 35 C -0.583054 36 C 0.245889 37 H 0.115064 38 C 0.193061 39 C -0.101753 40 C -0.073957 41 C 0.442454 42 H 0.167048 43 C -0.085979 44 C -0.349235 45 H 0.104402 46 C -0.331272 47 H 0.126966 48 C 2.545484 49 C -1.160627 50 C -1.329138 51 N -0.195911 52 N -0.184014 53 N -0.063341 54 H 0.263465 55 N -0.115758 56 H 0.269619 57 N 0.001842 58 H 0.262154 59 C -0.339077 60 H 0.117061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.785324 2 C -0.375113 3 C -0.437051 4 C -0.044619 6 C 0.055056 8 C -0.229133 11 N 0.793824 12 C -0.557229 13 C 0.539663 14 C 0.352513 15 C -0.319689 17 C -0.327162 19 C 0.145246 23 C -0.576619 24 C 0.572211 25 C 0.321284 26 C -0.312202 28 C -0.298894 30 C 0.125424 34 C -0.154226 35 C -0.467990 36 C 0.245889 38 C 0.193061 39 C -0.101753 40 C 0.093092 41 C 0.442454 43 C -0.085979 44 C -0.244833 46 C -0.204306 48 C 2.545484 49 C -1.160627 50 C -1.329138 51 N -0.195911 52 N -0.184014 53 N 0.200124 55 N 0.153862 57 N 0.263996 59 C -0.222016 Electronic spatial extent (au): = 44533.9474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.2504 Y= -0.0122 Z= -0.1124 Tot= 13.2509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -384.2269 YY= -207.8299 ZZ= -225.2838 XY= 9.5511 XZ= 4.1100 YZ= -2.0700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7800 YY= 64.6170 ZZ= 47.1631 XY= 9.5511 XZ= 4.1100 YZ= -2.0700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2640.4570 YYY= -28.3144 ZZZ= 1.1692 XYY= 168.9050 XXY= -144.8765 XXZ= -66.3984 XZZ= 49.0508 YZZ= -2.5991 YYZ= -14.1501 XYZ= 31.3221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88972.0585 YYYY= -4180.1822 ZZZZ= -810.3439 XXXY= 2051.2573 XXXZ= 1092.9350 YYYX= 387.3327 YYYZ= -109.8869 ZZZX= 15.2700 ZZZY= -22.2310 XXYY= -11598.8870 XXZZ= -10377.9139 YYZZ= -845.0723 XXYZ= -618.6966 YYXZ= 164.7544 ZZXY= 59.2183 N-N= 3.310379250826D+03 E-N=-1.024621402936D+04 KE= 1.554751607304D+03 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(d,p)\C32H22N6\KHALID\23-Apr-2 018\0\\# opt b3lyp/6-311+g(d,p)\\opt d13\\0,1\C,1.5612604257,-0.241847 7311,-0.0807636189\C,2.1869587079,0.8335082884,0.5737587041\C,2.394147 5199,-1.1953803883,-0.6927948641\C,3.569190325,0.9524772257,0.61668236 04\H,1.5903726042,1.5690381297,1.1028582227\C,3.7747926586,-1.08173170 77,-0.6550259172\H,1.9501516438,-2.0213113178,-1.2363291749\C,4.390456 8112,-0.003347726,0.0012259162\H,4.0203379857,1.7846772679,1.142921994 4\H,4.3881036252,-1.825413354,-1.1488381376\N,5.7996433779,0.116095990 5,0.0394082355\C,6.4109422322,1.3947148552,-0.0927177535\C,7.468464575 5,1.767096153,0.7477884296\C,5.9673359078,2.2977601364,-1.0683923636\C ,8.0705890013,3.0142343677,0.6081457162\H,7.8158966831,1.0754715251,1. 5057511232\C,6.5646444649,3.5488455753,-1.1910038972\H,5.156142736,2.0 142527506,-1.7283104648\C,7.6212704268,3.9143025006,-0.3575097871\H,8. 8876980579,3.2870104954,1.2667392971\H,6.2113768021,4.2348129114,-1.95 29915265\H,8.089184821,4.8863343371,-0.460328279\C,6.6124377771,-1.038 819857,0.214122547\C,7.7809581528,-1.2052553802,-0.5414652081\C,6.2598 698569,-2.0239038157,1.1467670752\C,8.5801038426,-2.3302488379,-0.3603 006581\H,8.0591558255,-0.4499588908,-1.2664518177\C,7.0564263681,-3.15 34101479,1.3100092997\H,5.3623799188,-1.8997005157,1.7405814633\C,8.22 23231211,-3.3132157952,0.5618150288\H,9.4806361694,-2.4437030733,-0.95 35905744\H,6.7702914358,-3.9051651781,2.0372887013\H,8.8436321417,-4.1 908073014,0.6963365589\C,0.1101754314,-0.3761829132,-0.1260566857\C,-0 .6700524515,-1.5187731741,-0.2991669251\C,-2.012999977,-1.0794680357,- 0.2602817423\H,-0.2922808691,-2.5236681127,-0.3924957601\C,-2.03631967 77,0.3071639651,-0.0632097674\C,-5.5817158328,-0.5441016608,-0.2487957 593\C,-7.7139190824,-1.2625950756,-0.5513308227\C,-7.7672194971,0.0287 834304,0.0011863788\H,-8.5691823652,-1.8596407743,-0.8215835767\C,-4.1 567293895,-0.4012877295,-0.196122522\C,-3.3739360497,0.7461641829,-0.0 22720685\H,-3.7462532024,1.7545657672,0.0688266589\C,-8.8225080843,0.8 897074979,0.3719812929\H,-8.5251495296,1.8596507539,0.7615004743\C,-10 .1839940681,0.6824621941,0.3147004001\C,-11.0718293802,1.7078122077,0. 7491791632\C,-10.7678759832,-0.5217301592,-0.1642709323\N,-11.78222469 66,2.5493893582,1.1055362256\N,-11.2226444502,-1.5103805013,-0.5585956 458\N,-0.7282595536,0.7257835814,0.0367388718\H,-0.4105790624,1.679856 505,0.0088976608\N,-3.3155205485,-1.5028258225,-0.3524462271\H,-3.6298 821673,-2.4584158297,-0.3665468371\N,-6.4404497818,0.4312258583,0.1657 287702\H,-6.1555171274,1.2856553139,0.6172772441\C,-6.3733711804,-1.61 41959727,-0.7058922762\H,-6.0026874269,-2.529850347,-1.1396166066\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-1561.5019454\RMSD=5.696e-09\RMSF=8 .972e-06\Dipole=5.2131308,-0.0043854,-0.0423894\Quadrupole=-83.1090754 ,48.0378185,35.0712569,7.0944786,3.0042947,-1.5553932\PG=C01 [X(C32H22 N6)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 5 days 1 hours 53 minutes 17.7 seconds. File lengths (MBytes): RWF= 549 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 23 14:28:37 2018.