Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3 \Isoindene Ultrafinegrid Fragment TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.73946 -0.96766 0.27836 C 1.65054 -1.39927 -0.39127 C 0.5929 -0.47784 -0.81966 C 0.72733 0.94516 -0.43344 C 1.94492 1.33763 0.2882 C 2.89524 0.4395 0.61883 H 3.53174 -1.64928 0.58705 H 1.51859 -2.45048 -0.64908 H 2.04576 2.39392 0.53819 H 3.80163 0.72977 1.14925 C -0.53385 -0.9352 -1.41802 H -0.71164 -1.99235 -1.58104 H -1.23132 -0.32035 -1.98002 C -0.28155 1.8227 -0.62042 H -0.25202 2.83021 -0.22291 H -1.13613 1.67546 -1.26863 S -1.83859 -0.08052 0.43039 O -3.08922 0.17124 -0.19517 O -1.48067 -0.73609 1.63583 Add virtual bond connecting atoms S17 and C11 Dist= 4.57D+00. Add virtual bond connecting atoms S17 and H13 Dist= 4.72D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3492 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4561 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4667 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4806 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3553 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4688 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3501 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3487 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4186 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.4973 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(16,17) 2.5424 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4208 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4181 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7648 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8202 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.4148 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7346 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5613 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.7015 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5248 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.0958 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.9967 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.403 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.3799 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.9179 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7767 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.6324 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5897 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7185 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.4045 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8767 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.1202 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 124.8293 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 89.5319 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6365 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 111.7761 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 122.2227 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 125.7565 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(14,16,17) 84.9465 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 65.4353 calculate D2E/DX2 analytically ! ! A29 A(11,17,18) 101.5939 calculate D2E/DX2 analytically ! ! A30 A(11,17,19) 110.495 calculate D2E/DX2 analytically ! ! A31 A(13,17,16) 49.7672 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 78.8195 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 135.6188 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 80.0141 calculate D2E/DX2 analytically ! ! A35 A(16,17,19) 144.849 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 132.7132 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8698 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7328 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.2673 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1301 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.9399 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.2589 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.9289 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.8723 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.9062 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -175.872 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 177.6686 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 4.7028 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.146 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -170.6259 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 176.1192 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 2.3473 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 1.5938 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -163.6836 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,17) 117.2463 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -171.1277 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) 23.5949 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,17) -55.4752 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.523 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 178.094 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 172.2792 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -8.1037 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 171.4547 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -16.9189 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -2.0993 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 169.5271 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.5538 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.6541 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.8482 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.056 calculate D2E/DX2 analytically ! ! D35 D(3,11,17,16) 79.1534 calculate D2E/DX2 analytically ! ! D36 D(3,11,17,18) 152.3906 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,19) -62.9295 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,16) -156.1445 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -82.9073 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 61.7726 calculate D2E/DX2 analytically ! ! D41 D(4,14,16,17) 69.4661 calculate D2E/DX2 analytically ! ! D42 D(15,14,16,17) -118.1465 calculate D2E/DX2 analytically ! ! D43 D(14,16,17,11) -92.7328 calculate D2E/DX2 analytically ! ! D44 D(14,16,17,13) -116.7357 calculate D2E/DX2 analytically ! ! D45 D(14,16,17,18) 159.5179 calculate D2E/DX2 analytically ! ! D46 D(14,16,17,19) -1.6147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739463 -0.967664 0.278358 2 6 0 1.650541 -1.399265 -0.391265 3 6 0 0.592901 -0.477844 -0.819660 4 6 0 0.727332 0.945159 -0.433435 5 6 0 1.944917 1.337631 0.288198 6 6 0 2.895236 0.439504 0.618834 7 1 0 3.531742 -1.649277 0.587045 8 1 0 1.518590 -2.450476 -0.649081 9 1 0 2.045759 2.393922 0.538191 10 1 0 3.801630 0.729769 1.149250 11 6 0 -0.533852 -0.935199 -1.418015 12 1 0 -0.711638 -1.992351 -1.581036 13 1 0 -1.231318 -0.320354 -1.980021 14 6 0 -0.281545 1.822704 -0.620415 15 1 0 -0.252016 2.830210 -0.222911 16 1 0 -1.136131 1.675464 -1.268625 17 16 0 -1.838590 -0.080515 0.430394 18 8 0 -3.089225 0.171237 -0.195168 19 8 0 -1.480667 -0.736089 1.635829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349231 0.000000 3 C 2.460345 1.466677 0.000000 4 C 2.866045 2.520003 1.480601 0.000000 5 C 2.438398 2.835300 2.520168 1.468776 0.000000 6 C 1.456129 2.439393 2.865578 2.462268 1.348725 7 H 1.089766 2.135068 3.462349 3.954389 3.395430 8 H 2.132934 1.090378 2.185698 3.493269 3.925557 9 H 3.442237 3.925348 3.493078 2.186600 1.090145 10 H 2.183559 3.396050 3.953590 3.464476 2.135015 11 C 3.686913 2.457874 1.355277 2.468953 3.771103 12 H 4.051842 2.710571 2.138983 3.466495 4.651892 13 H 4.613717 3.463135 2.167721 2.798171 4.240542 14 C 4.209565 3.763848 2.469185 1.350141 2.453163 15 H 4.860459 4.640746 3.466009 2.134680 2.704725 16 H 4.939586 4.241375 2.797831 2.168728 3.468528 17 S 4.665696 3.819458 2.762726 2.895197 4.043054 18 O 5.957762 4.997030 3.790692 3.901517 5.190058 19 O 4.439127 3.788585 3.224252 3.461749 4.225050 6 7 8 9 10 6 C 0.000000 7 H 2.183840 0.000000 8 H 3.443072 2.494536 0.000000 9 H 2.132572 4.307899 5.015547 0.000000 10 H 1.089562 2.459426 4.308158 2.495172 0.000000 11 C 4.218674 4.589033 2.664553 4.643725 5.306541 12 H 4.874719 4.777504 2.460150 5.597656 5.935822 13 H 4.935573 5.571589 3.724354 4.944484 6.018776 14 C 3.679799 5.296581 4.636958 2.661767 4.582416 15 H 4.040941 5.919346 5.585903 2.459551 4.767255 16 H 4.619742 6.023824 4.945175 3.728966 5.578704 17 S 4.766030 5.596965 4.248840 4.606802 5.743291 18 O 6.045522 6.911102 5.320843 5.643244 7.042961 19 O 4.643794 5.201740 4.141917 4.841225 5.503468 11 12 13 14 15 11 C 0.000000 12 H 1.084322 0.000000 13 H 1.086436 1.795781 0.000000 14 C 2.881988 3.957577 2.709851 0.000000 15 H 3.960557 5.031188 3.737984 1.083490 0.000000 16 H 2.683397 3.705491 2.120951 1.082669 1.791261 17 S 2.418562 2.995161 2.497279 2.674104 3.378808 18 O 3.041297 3.500666 2.622819 3.285003 3.888530 19 O 3.203446 3.538053 3.648203 3.616069 4.205114 16 17 18 19 16 H 0.000000 17 S 2.542356 0.000000 18 O 2.688789 1.420843 0.000000 19 O 3.790798 1.418083 2.600625 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.739463 -0.967664 0.278358 2 6 0 1.650541 -1.399265 -0.391265 3 6 0 0.592901 -0.477844 -0.819660 4 6 0 0.727332 0.945159 -0.433435 5 6 0 1.944917 1.337631 0.288198 6 6 0 2.895236 0.439504 0.618834 7 1 0 3.531742 -1.649277 0.587045 8 1 0 1.518590 -2.450476 -0.649081 9 1 0 2.045759 2.393922 0.538191 10 1 0 3.801630 0.729769 1.149250 11 6 0 -0.533852 -0.935199 -1.418015 12 1 0 -0.711638 -1.992351 -1.581036 13 1 0 -1.231318 -0.320354 -1.980021 14 6 0 -0.281545 1.822704 -0.620415 15 1 0 -0.252016 2.830210 -0.222911 16 1 0 -1.136131 1.675464 -1.268625 17 16 0 -1.838590 -0.080515 0.430394 18 8 0 -3.089225 0.171237 -0.195168 19 8 0 -1.480667 -0.736089 1.635829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8805067 0.6988017 0.6491756 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.176834939827 -1.828619763062 0.526020301001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.119070632675 -2.644227585264 -0.739383781280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.120420572507 -0.902994371861 -1.548933007978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.374458171790 1.786091600898 -0.819073532304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.675360317175 2.527756345022 0.544615206149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.471203076180 0.830542398999 1.169426695822 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.674025354242 -3.116681564528 1.109354191783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.869719508613 -4.630728499321 -1.226585413956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.865923950346 4.523857064019 1.017033511287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.184039469079 1.379063866102 2.171767672322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.008833960820 -1.767270205528 -2.679660088220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.344800681455 -3.764997988160 -2.987725132130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.326853763211 -0.605381626876 -3.741697513259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.532043167581 3.444411196473 -1.172414524631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.476241568142 5.348321617333 -0.421240827904 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.146976646525 3.166167815879 -2.397353901229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.474431560790 -0.152151675354 0.813326703341 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.837789233861 0.323590504701 -0.368814155800 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.798055033743 -1.391006951306 3.091268724336 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0185453359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.469165322386E-03 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=2.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.64D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.15D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.25D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.62D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17715 -1.10620 -1.09838 -1.03050 -1.00126 Alpha occ. eigenvalues -- -0.91399 -0.85337 -0.78053 -0.73534 -0.72948 Alpha occ. eigenvalues -- -0.64116 -0.62072 -0.60430 -0.55483 -0.54583 Alpha occ. eigenvalues -- -0.54219 -0.53804 -0.53209 -0.51800 -0.50602 Alpha occ. eigenvalues -- -0.48587 -0.46399 -0.44037 -0.43217 -0.42973 Alpha occ. eigenvalues -- -0.41363 -0.40702 -0.33892 -0.32662 Alpha virt. eigenvalues -- -0.04878 -0.01141 0.02178 0.02713 0.03359 Alpha virt. eigenvalues -- 0.08160 0.10798 0.12670 0.13167 0.14248 Alpha virt. eigenvalues -- 0.15682 0.17389 0.18067 0.18540 0.19856 Alpha virt. eigenvalues -- 0.19947 0.20466 0.20559 0.21016 0.21386 Alpha virt. eigenvalues -- 0.21470 0.21536 0.22344 0.30021 0.30726 Alpha virt. eigenvalues -- 0.31155 0.31938 0.34969 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17715 -1.10620 -1.09838 -1.03050 -1.00126 1 1 C 1S 0.00698 0.30574 -0.02576 0.38375 0.17618 2 1PX -0.00473 -0.09298 0.00742 -0.02729 -0.08484 3 1PY 0.00185 0.06485 -0.00640 0.07002 -0.09388 4 1PZ -0.00174 -0.03854 0.00344 -0.00348 -0.06399 5 2 C 1S 0.01704 0.33382 -0.02723 0.16334 0.37531 6 1PX -0.00897 -0.00169 -0.00013 0.15903 -0.03318 7 1PY 0.00684 0.11509 -0.01045 0.02691 0.01240 8 1PZ -0.00146 0.02057 -0.00002 0.08824 -0.01688 9 3 C 1S 0.05509 0.41106 -0.04494 -0.26752 0.30001 10 1PX -0.02457 0.03389 0.00229 0.17540 -0.02020 11 1PY 0.00435 0.03917 -0.00901 -0.05221 -0.19978 12 1PZ 0.00383 0.04124 0.00584 0.06741 -0.04061 13 4 C 1S 0.04324 0.40814 -0.05452 -0.25622 -0.31409 14 1PX -0.01795 0.02545 0.00561 0.17946 -0.01192 15 1PY -0.00909 -0.06061 -0.00129 -0.01280 -0.19638 16 1PZ -0.00135 0.01263 0.00553 0.07431 -0.06217 17 5 C 1S 0.01203 0.33242 -0.03458 0.17555 -0.37270 18 1PX -0.00664 -0.02530 0.00503 0.14464 0.04239 19 1PY -0.00418 -0.10851 0.00876 -0.09507 -0.00754 20 1PZ -0.00306 -0.03276 0.00512 0.05503 0.01831 21 6 C 1S 0.00627 0.30535 -0.02782 0.38830 -0.16129 22 1PX -0.00423 -0.10283 0.00972 -0.04339 0.06136 23 1PY -0.00057 -0.02006 0.00077 -0.04995 -0.13066 24 1PZ -0.00199 -0.05783 0.00562 -0.03322 0.00710 25 7 H 1S 0.00125 0.08763 -0.00729 0.14368 0.07028 26 8 H 1S 0.00642 0.10300 -0.00832 0.04038 0.17081 27 9 H 1S 0.00375 0.10280 -0.01179 0.04604 -0.17160 28 10 H 1S 0.00107 0.08754 -0.00797 0.14541 -0.06424 29 11 C 1S 0.06598 0.20360 -0.04616 -0.32552 0.30294 30 1PX -0.00826 0.09164 0.00276 -0.06403 0.09810 31 1PY 0.01622 0.04604 -0.01534 -0.06843 -0.01776 32 1PZ 0.02553 0.05294 0.00136 -0.04058 0.04238 33 12 H 1S 0.02386 0.06631 -0.01471 -0.10945 0.13849 34 13 H 1S 0.03862 0.07087 -0.03599 -0.14394 0.08999 35 14 C 1S 0.04046 0.20251 -0.05364 -0.31261 -0.31879 36 1PX -0.00447 0.07957 -0.00003 -0.04571 -0.10375 37 1PY -0.02009 -0.08066 0.01388 0.08727 0.02607 38 1PZ 0.00362 0.01441 0.00397 0.00708 -0.03716 39 15 H 1S 0.01185 0.06615 -0.01828 -0.10410 -0.14484 40 16 H 1S 0.02914 0.07095 -0.03669 -0.14100 -0.09499 41 17 S 1S 0.63555 -0.02365 -0.00810 -0.01189 -0.00185 42 1PX -0.15839 0.09381 0.28988 -0.08700 0.00790 43 1PY -0.08340 -0.00697 -0.17097 -0.00813 -0.02841 44 1PZ 0.10672 -0.00104 0.34901 0.04765 -0.02675 45 1D 0 0.02761 0.00315 0.05173 -0.00060 -0.00026 46 1D+1 0.07339 -0.01287 -0.01868 0.01320 -0.00307 47 1D-1 -0.05625 0.00210 -0.03585 -0.00469 0.00419 48 1D+2 0.03422 -0.00834 -0.05035 0.00514 0.00075 49 1D-2 -0.03445 0.00432 0.00430 -0.00420 -0.00185 50 18 O 1S 0.43232 -0.12185 -0.57584 0.08800 -0.00405 51 1PX 0.21246 -0.03261 -0.17141 0.00757 0.00042 52 1PY -0.05983 0.01007 0.02123 -0.00844 -0.00759 53 1PZ 0.13166 -0.02817 -0.05983 0.02836 -0.00667 54 19 O 1S 0.44954 0.01337 0.58529 0.03403 -0.02179 55 1PX -0.09231 0.01561 -0.02607 -0.02052 0.00458 56 1PY 0.11363 0.00066 0.08669 0.00404 -0.01003 57 1PZ -0.21740 -0.00508 -0.15570 0.00096 -0.00099 6 7 8 9 10 O O O O O Eigenvalues -- -0.91399 -0.85337 -0.78053 -0.73534 -0.72948 1 1 C 1S 0.28469 0.29447 0.09576 -0.21355 -0.11090 2 1PX -0.08564 0.16902 0.12136 -0.03089 -0.06544 3 1PY -0.16800 0.07670 0.17349 0.15353 0.03841 4 1PZ -0.07803 0.10654 0.09664 0.00817 -0.02369 5 2 C 1S 0.29164 -0.19701 -0.28306 0.10904 0.08354 6 1PX 0.16364 0.14580 -0.00317 -0.23898 -0.08190 7 1PY -0.02274 -0.04938 0.20011 0.04208 0.01464 8 1PZ 0.08300 0.07480 0.03429 -0.12964 -0.03104 9 3 C 1S -0.12948 -0.19140 0.21309 0.20218 0.04390 10 1PX 0.16041 -0.21794 -0.00537 0.10580 0.06413 11 1PY 0.05089 -0.01889 0.30971 -0.14413 -0.03620 12 1PZ 0.09065 -0.11003 0.05515 0.01333 0.07670 13 4 C 1S 0.13899 -0.18266 0.21389 -0.18415 -0.09522 14 1PX -0.14719 -0.21042 -0.06467 -0.14928 -0.04324 15 1PY 0.11573 0.11392 -0.28965 -0.06162 -0.06809 16 1PZ -0.03579 -0.06783 -0.10446 -0.09621 0.00074 17 5 C 1S -0.28955 -0.19885 -0.28149 -0.13574 -0.01699 18 1PX -0.16754 0.14318 -0.04325 0.23282 0.09943 19 1PY 0.05090 -0.01988 -0.18934 -0.06392 -0.03284 20 1PZ -0.07447 0.07702 -0.06225 0.10949 0.05506 21 6 C 1S -0.29104 0.28768 0.09868 0.23512 0.06152 22 1PX 0.04419 0.14454 0.07911 0.09485 -0.00612 23 1PY -0.19718 -0.15375 -0.21732 0.10367 0.07980 24 1PZ -0.01242 0.04965 -0.00012 0.06742 0.01552 25 7 H 1S 0.13842 0.19249 0.04798 -0.16708 -0.09860 26 8 H 1S 0.11986 -0.07902 -0.24798 0.06100 0.03878 27 9 H 1S -0.11950 -0.08031 -0.24851 -0.07039 -0.01446 28 10 H 1S -0.14190 0.18862 0.04985 0.19131 0.04191 29 11 C 1S -0.34707 0.27970 -0.17390 -0.20207 -0.16116 30 1PX -0.03055 -0.10511 0.07311 0.20726 0.01480 31 1PY 0.00050 0.01460 0.16158 0.00735 0.03730 32 1PZ -0.00870 -0.05255 0.06575 0.08651 0.08995 33 12 H 1S -0.15468 0.13430 -0.18635 -0.12987 -0.10730 34 13 H 1S -0.13996 0.19351 -0.08175 -0.18959 -0.08706 35 14 C 1S 0.34915 0.28686 -0.17076 0.25653 0.04214 36 1PX 0.03327 -0.10248 0.03999 -0.16450 -0.11888 37 1PY -0.01025 0.03246 -0.18236 0.11146 0.01009 38 1PZ 0.00740 -0.04328 -0.03110 -0.06440 -0.01080 39 15 H 1S 0.15592 0.13822 -0.18573 0.16807 0.02297 40 16 H 1S 0.13844 0.19789 -0.07980 0.19835 0.08222 41 17 S 1S -0.00550 0.06617 0.00667 -0.18833 0.47570 42 1PX -0.01241 0.06357 0.00839 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1S 1.13106 30 1PX 1.06142 31 1PY 1.15948 32 1PZ 1.06858 33 12 H 1S 0.83158 34 13 H 1S 0.81918 35 14 C 1S 1.12997 36 1PX 1.07017 37 1PY 1.09894 38 1PZ 1.07390 39 15 H 1S 0.83742 40 16 H 1S 0.82636 41 17 S 1S 1.88181 42 1PX 0.83786 43 1PY 0.78334 44 1PZ 0.79200 45 1D 0 0.09030 46 1D+1 0.18627 47 1D-1 0.09162 48 1D+2 0.06376 49 1D-2 0.07487 50 18 O 1S 1.87337 51 1PX 1.55850 52 1PY 1.60819 53 1PZ 1.59285 54 19 O 1S 1.87321 55 1PX 1.64421 56 1PY 1.58035 57 1PZ 1.50709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115708 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.182402 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.913282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.131387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849722 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841958 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.420540 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831578 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.819184 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.372983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837419 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826357 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801836 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.632921 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.604869 Mulliken charges: 1 1 C -0.115708 2 C -0.182402 3 C 0.086718 4 C 0.045539 5 C -0.169261 6 C -0.131387 7 H 0.150278 8 H 0.158042 9 H 0.154911 10 H 0.150956 11 C -0.420540 12 H 0.168422 13 H 0.180816 14 C -0.372983 15 H 0.162581 16 H 0.173643 17 S 1.198164 18 O -0.632921 19 O -0.604869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034569 2 C -0.024360 3 C 0.086718 4 C 0.045539 5 C -0.014350 6 C 0.019569 11 C -0.071302 14 C -0.036758 17 S 1.198164 18 O -0.632921 19 O -0.604869 APT charges: 1 1 C -0.115708 2 C -0.182402 3 C 0.086718 4 C 0.045539 5 C -0.169261 6 C -0.131387 7 H 0.150278 8 H 0.158042 9 H 0.154911 10 H 0.150956 11 C -0.420540 12 H 0.168422 13 H 0.180816 14 C -0.372983 15 H 0.162581 16 H 0.173643 17 S 1.198164 18 O -0.632921 19 O -0.604869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034569 2 C -0.024360 3 C 0.086718 4 C 0.045539 5 C -0.014350 6 C 0.019569 11 C -0.071302 14 C -0.036758 17 S 1.198164 18 O -0.632921 19 O -0.604869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2883 Y= 0.8851 Z= -1.4058 Tot= 3.6841 N-N= 3.360185453359D+02 E-N=-6.001956036637D+02 KE=-3.430701785602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177148 -0.907394 2 O -1.106198 -1.101355 3 O -1.098377 -0.875132 4 O -1.030498 -1.023940 5 O -1.001262 -1.004845 6 O -0.913991 -0.911285 7 O -0.853370 -0.856434 8 O -0.780532 -0.775894 9 O -0.735339 -0.717913 10 O -0.729479 -0.619285 11 O -0.641163 -0.623876 12 O -0.620717 -0.578193 13 O -0.604304 -0.610101 14 O -0.554829 -0.411597 15 O -0.545830 -0.450498 16 O -0.542191 -0.446465 17 O -0.538043 -0.512242 18 O -0.532089 -0.414825 19 O -0.517997 -0.523751 20 O -0.506023 -0.482853 21 O -0.485869 -0.446514 22 O -0.463994 -0.447540 23 O -0.440372 -0.433504 24 O -0.432168 -0.269834 25 O -0.429727 -0.274536 26 O -0.413632 -0.398719 27 O -0.407025 -0.411237 28 O -0.338922 -0.305533 29 O -0.326618 -0.318215 30 V -0.048776 -0.303095 31 V -0.011415 -0.152231 32 V 0.021778 -0.246167 33 V 0.027126 -0.250083 34 V 0.033592 -0.114115 35 V 0.081600 -0.238628 36 V 0.107984 -0.024824 37 V 0.126698 -0.220114 38 V 0.131672 -0.211912 39 V 0.142476 -0.230664 40 V 0.156820 -0.197111 41 V 0.173887 -0.209626 42 V 0.180668 -0.198626 43 V 0.185403 -0.211586 44 V 0.198563 -0.217880 45 V 0.199472 -0.235214 46 V 0.204665 -0.239481 47 V 0.205594 -0.236990 48 V 0.210155 -0.264286 49 V 0.213858 -0.215492 50 V 0.214702 -0.228808 51 V 0.215361 -0.230960 52 V 0.223437 -0.243989 53 V 0.300213 -0.056970 54 V 0.307260 -0.123677 55 V 0.311547 -0.098269 56 V 0.319378 -0.104221 57 V 0.349693 -0.041951 Total kinetic energy from orbitals=-3.430701785602D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.155 -14.963 79.784 37.378 -3.289 54.971 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022292 -0.000011125 0.000007749 2 6 -0.000037581 0.000006285 -0.000010267 3 6 0.000035861 -0.000028676 -0.000010188 4 6 0.000028088 -0.000005117 0.000010682 5 6 -0.000044851 0.000012547 -0.000014832 6 6 0.000025420 0.000001218 0.000007020 7 1 0.000001137 0.000000377 0.000000718 8 1 -0.000000529 -0.000000270 0.000000348 9 1 -0.000001106 -0.000000197 0.000000193 10 1 0.000001299 -0.000000386 0.000000153 11 6 0.006813366 -0.004480665 -0.009695401 12 1 0.000018184 -0.000000900 -0.000005525 13 1 0.000007003 -0.000005637 -0.000007372 14 6 0.004551855 0.005588771 -0.003081275 15 1 0.000000976 0.000006945 0.000007856 16 1 0.000000725 0.000005534 -0.000006090 17 16 -0.011430069 -0.001102016 0.012797935 18 8 0.000008461 0.000005516 0.000001495 19 8 -0.000000529 0.000007797 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012797935 RMS 0.003013433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010472519 RMS 0.001637291 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00040 0.00304 0.00414 0.00613 0.00782 Eigenvalues --- 0.00856 0.01020 0.01213 0.01381 0.01552 Eigenvalues --- 0.01940 0.02008 0.02233 0.02276 0.02453 Eigenvalues --- 0.02709 0.02890 0.03013 0.03036 0.03683 Eigenvalues --- 0.03794 0.06409 0.07503 0.09192 0.10053 Eigenvalues --- 0.10411 0.10926 0.11076 0.11111 0.13664 Eigenvalues --- 0.14666 0.14758 0.16260 0.23475 0.24887 Eigenvalues --- 0.25963 0.26198 0.27174 0.27459 0.27653 Eigenvalues --- 0.27955 0.30836 0.38453 0.38557 0.41777 Eigenvalues --- 0.50499 0.53334 0.64162 0.65767 0.68028 Eigenvalues --- 0.72097 Eigenvectors required to have negative eigenvalues: D46 D40 D37 A35 D28 1 0.31409 0.28432 0.26817 -0.24197 -0.23221 D21 R15 R19 D41 R16 1 0.22638 -0.21793 -0.21451 0.21324 -0.18495 RFO step: Lambda0=7.132608375D-03 Lambda=-7.07643187D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.09523622 RMS(Int)= 0.01020510 Iteration 2 RMS(Cart)= 0.01003226 RMS(Int)= 0.00350493 Iteration 3 RMS(Cart)= 0.00026773 RMS(Int)= 0.00349779 Iteration 4 RMS(Cart)= 0.00000531 RMS(Int)= 0.00349779 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00349779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54968 0.00009 0.00000 0.00058 0.00064 2.55032 R2 2.75168 0.00011 0.00000 -0.00151 -0.00134 2.75034 R3 2.05936 0.00000 0.00000 -0.00030 -0.00030 2.05906 R4 2.77162 -0.00005 0.00000 -0.00070 -0.00081 2.77080 R5 2.06052 0.00000 0.00000 -0.00047 -0.00047 2.06004 R6 2.79793 0.00187 0.00000 -0.00239 -0.00216 2.79577 R7 2.56110 0.00111 0.00000 0.00100 0.00085 2.56195 R8 2.77558 -0.00008 0.00000 -0.00152 -0.00156 2.77402 R9 2.55140 0.00092 0.00000 0.00468 0.00524 2.55664 R10 2.54872 0.00007 0.00000 0.00084 0.00096 2.54968 R11 2.06008 0.00000 0.00000 0.00010 0.00010 2.06018 R12 2.05897 0.00000 0.00000 0.00010 0.00010 2.05907 R13 2.04907 0.00000 0.00000 -0.00100 -0.00100 2.04807 R14 2.05307 -0.00036 0.00000 -0.00225 -0.00074 2.05232 R15 4.57042 0.01047 0.00000 0.06846 0.06813 4.63855 R16 4.71917 0.00187 0.00000 -0.03792 -0.03838 4.68080 R17 2.04750 0.00001 0.00000 -0.00075 -0.00075 2.04675 R18 2.04595 0.00183 0.00000 -0.00265 -0.00233 2.04362 R19 4.80436 0.00571 0.00000 -0.00415 -0.00462 4.79973 R20 2.68500 -0.00001 0.00000 -0.00395 -0.00395 2.68105 R21 2.67979 -0.00001 0.00000 -0.00205 -0.00205 2.67774 A1 2.10774 0.00017 0.00000 -0.00078 -0.00087 2.10687 A2 2.12616 -0.00008 0.00000 0.00016 0.00021 2.12637 A3 2.04928 -0.00008 0.00000 0.00063 0.00067 2.04995 A4 2.12467 0.00003 0.00000 0.00105 0.00067 2.12534 A5 2.12165 -0.00002 0.00000 -0.00114 -0.00095 2.12069 A6 2.03683 -0.00002 0.00000 0.00005 0.00024 2.03707 A7 2.05119 -0.00022 0.00000 0.00106 0.00078 2.05197 A8 2.11352 -0.00007 0.00000 -0.00331 -0.00250 2.11102 A9 2.11179 0.00039 0.00000 0.00055 -0.00011 2.11168 A10 2.04907 -0.00015 0.00000 0.00083 0.00024 2.04931 A11 2.11848 0.00036 0.00000 -0.00018 -0.00007 2.11841 A12 2.11042 -0.00017 0.00000 -0.00255 -0.00231 2.10811 A13 2.12541 0.00001 0.00000 0.00063 0.00039 2.12579 A14 2.03562 -0.00001 0.00000 0.00039 0.00051 2.03613 A15 2.12214 -0.00001 0.00000 -0.00104 -0.00092 2.12123 A16 2.10693 0.00016 0.00000 0.00008 0.00006 2.10699 A17 2.04910 -0.00008 0.00000 0.00070 0.00071 2.04980 A18 2.12715 -0.00008 0.00000 -0.00077 -0.00076 2.12639 A19 2.13140 0.00021 0.00000 0.00044 0.00043 2.13183 A20 2.17868 0.00009 0.00000 0.00027 -0.00001 2.17867 A21 1.56263 0.00420 0.00000 0.02362 0.02269 1.58531 A22 1.94842 -0.00014 0.00000 -0.00065 -0.00034 1.94808 A23 1.95086 -0.00171 0.00000 0.02332 0.02383 1.97469 A24 2.13319 0.00117 0.00000 -0.00020 -0.00035 2.13284 A25 2.19486 -0.00244 0.00000 -0.00831 -0.00796 2.18690 A26 1.94725 0.00137 0.00000 0.00561 0.00521 1.95246 A27 1.48260 0.00641 0.00000 -0.05682 -0.05807 1.42453 A28 1.14206 -0.00238 0.00000 -0.00277 -0.00044 1.14162 A29 1.77315 0.00024 0.00000 0.05932 0.05426 1.82741 A30 1.92850 0.00054 0.00000 0.08821 0.09727 2.02577 A31 0.86860 -0.00095 0.00000 0.00713 0.01013 0.87873 A32 1.37566 0.00039 0.00000 0.07255 0.06745 1.44310 A33 2.36699 -0.00009 0.00000 0.10483 0.10134 2.46833 A34 1.39651 0.00154 0.00000 0.11336 0.10744 1.50394 A35 2.52809 -0.00113 0.00000 -0.19121 -0.19707 2.33102 A36 2.31628 -0.00005 0.00000 0.00169 -0.02111 2.29517 D1 0.01518 -0.00020 0.00000 -0.00455 -0.00447 0.01071 D2 -3.13693 -0.00027 0.00000 -0.00888 -0.00884 3.13741 D3 -3.12880 -0.00003 0.00000 -0.00135 -0.00130 -3.13010 D4 0.00227 -0.00010 0.00000 -0.00568 -0.00567 -0.00340 D5 0.01640 0.00005 0.00000 -0.02050 -0.02047 -0.00406 D6 -3.12866 0.00014 0.00000 -0.01830 -0.01835 3.13618 D7 -3.12290 -0.00011 0.00000 -0.02357 -0.02350 3.13678 D8 0.01522 -0.00002 0.00000 -0.02137 -0.02139 -0.00616 D9 -0.05072 0.00016 0.00000 0.04607 0.04597 -0.00476 D10 -3.06955 -0.00067 0.00000 0.06161 0.06167 -3.00788 D11 3.10090 0.00022 0.00000 0.05020 0.05015 -3.13213 D12 0.08208 -0.00061 0.00000 0.06575 0.06585 0.14793 D13 0.05491 0.00005 0.00000 -0.06218 -0.06215 -0.00724 D14 -2.97798 -0.00037 0.00000 -0.04222 -0.04172 -3.01971 D15 3.07386 0.00085 0.00000 -0.07800 -0.07803 2.99583 D16 0.04097 0.00042 0.00000 -0.05803 -0.05761 -0.01664 D17 0.02782 -0.00037 0.00000 0.02385 0.02403 0.05184 D18 -2.85682 -0.00118 0.00000 0.02361 0.02369 -2.83313 D19 2.04633 0.00052 0.00000 0.06870 0.06936 2.11570 D20 -2.98674 -0.00119 0.00000 0.03992 0.04021 -2.94653 D21 0.41181 -0.00199 0.00000 0.03968 0.03988 0.45168 D22 -0.96822 -0.00029 0.00000 0.08477 0.08555 -0.88268 D23 -0.02658 -0.00022 0.00000 0.04047 0.04055 0.01397 D24 3.10833 -0.00016 0.00000 0.03789 0.03801 -3.13685 D25 3.00684 0.00024 0.00000 0.02076 0.02040 3.02724 D26 -0.14144 0.00030 0.00000 0.01818 0.01786 -0.12358 D27 2.99245 0.00087 0.00000 -0.04009 -0.04104 2.95141 D28 -0.29529 0.00191 0.00000 -0.06636 -0.06670 -0.36199 D29 -0.03664 0.00042 0.00000 -0.01964 -0.02009 -0.05673 D30 2.95881 0.00146 0.00000 -0.04591 -0.04575 2.91305 D31 -0.00966 0.00018 0.00000 0.00114 0.00105 -0.00862 D32 3.13555 0.00009 0.00000 -0.00116 -0.00117 3.13439 D33 3.13894 0.00012 0.00000 0.00385 0.00371 -3.14054 D34 0.00098 0.00002 0.00000 0.00154 0.00149 0.00247 D35 1.38149 -0.00279 0.00000 -0.02393 -0.02623 1.35526 D36 2.65972 -0.00199 0.00000 0.07399 0.06903 2.72875 D37 -1.09833 -0.00136 0.00000 0.20970 0.21436 -0.88397 D38 -2.72524 -0.00100 0.00000 -0.00588 -0.00716 -2.73240 D39 -1.44701 -0.00019 0.00000 0.09204 0.08809 -1.35891 D40 1.07814 0.00044 0.00000 0.22775 0.23342 1.31156 D41 1.21241 0.00030 0.00000 0.09641 0.09439 1.30681 D42 -2.06204 0.00127 0.00000 0.07224 0.07074 -1.99131 D43 -1.61849 0.00178 0.00000 -0.02567 -0.02091 -1.63940 D44 -2.03742 0.00085 0.00000 -0.03358 -0.02808 -2.06550 D45 2.78411 0.00154 0.00000 -0.03391 -0.02672 2.75739 D46 -0.02818 -0.00012 0.00000 0.21037 0.19343 0.16525 Item Value Threshold Converged? Maximum Force 0.010473 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.761542 0.001800 NO RMS Displacement 0.099388 0.001200 NO Predicted change in Energy= 4.878386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769299 -0.976661 0.237454 2 6 0 1.699686 -1.406403 -0.464393 3 6 0 0.613650 -0.499546 -0.849119 4 6 0 0.724481 0.916248 -0.434342 5 6 0 1.910343 1.302991 0.339630 6 6 0 2.876165 0.414271 0.652344 7 1 0 3.581943 -1.647442 0.514776 8 1 0 1.608246 -2.444300 -0.785002 9 1 0 1.977253 2.348069 0.642729 10 1 0 3.759808 0.702203 1.221138 11 6 0 -0.522313 -0.973604 -1.417320 12 1 0 -0.693956 -2.033360 -1.565860 13 1 0 -1.238053 -0.371190 -1.968954 14 6 0 -0.292835 1.787641 -0.624406 15 1 0 -0.299131 2.774013 -0.177056 16 1 0 -1.098330 1.662503 -1.335053 17 16 0 -1.870609 -0.023482 0.400510 18 8 0 -3.164990 0.137712 -0.157563 19 8 0 -1.447527 -0.333099 1.716953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349571 0.000000 3 C 2.460712 1.466247 0.000000 4 C 2.866304 2.519253 1.479458 0.000000 5 C 2.438249 2.834016 2.518666 1.467948 0.000000 6 C 1.455419 2.438455 2.865036 2.462238 1.349232 7 H 1.089607 2.135360 3.462461 3.954544 3.395582 8 H 2.132470 1.090129 2.185269 3.492461 3.924061 9 H 3.441717 3.924134 3.491981 2.186237 1.090199 10 H 2.183421 3.395783 3.953287 3.464050 2.135070 11 C 3.684155 2.456148 1.355727 2.468255 3.766640 12 H 4.045083 2.708473 2.139191 3.463017 4.641606 13 H 4.614510 3.459144 2.167789 2.804295 4.247922 14 C 4.214360 3.767979 2.470513 1.352916 2.453211 15 H 4.863603 4.642598 3.464249 2.136649 2.704190 16 H 4.939283 4.243245 2.800261 2.165829 3.462069 17 S 4.739608 3.925243 2.821303 2.883498 4.007348 18 O 6.050922 5.113073 3.893901 3.976268 5.231069 19 O 4.514943 3.976834 3.295585 3.302507 3.981093 6 7 8 9 10 6 C 0.000000 7 H 2.183508 0.000000 8 H 3.441658 2.493970 0.000000 9 H 2.132536 4.307611 5.014118 0.000000 10 H 1.089613 2.459962 4.307470 2.494180 0.000000 11 C 4.214186 4.586062 2.664967 4.639520 5.301542 12 H 4.863856 4.770879 2.465511 5.586604 5.923401 13 H 4.941149 5.570466 3.714962 4.955144 6.025569 14 C 3.682227 5.302021 4.642114 2.659513 4.583462 15 H 4.042127 5.923734 5.589139 2.456705 4.766795 16 H 4.615674 6.023500 4.949135 3.720327 5.572952 17 S 4.773564 5.690397 4.400935 4.526474 5.735996 18 O 6.101475 7.011414 5.462989 5.654097 7.083241 19 O 4.515116 5.335569 4.478248 4.480149 5.332356 11 12 13 14 15 11 C 0.000000 12 H 1.083793 0.000000 13 H 1.086042 1.794808 0.000000 14 C 2.881987 3.955665 2.713264 0.000000 15 H 3.953821 5.019512 3.739623 1.083093 0.000000 16 H 2.699560 3.725076 2.134774 1.081435 1.793079 17 S 2.454616 3.048070 2.476971 2.611512 3.260231 18 O 3.131414 3.578109 2.693177 3.345069 3.894048 19 O 3.330156 3.773012 3.692051 3.363453 3.815787 16 17 18 19 16 H 0.000000 17 S 2.539910 0.000000 18 O 2.825341 1.418750 0.000000 19 O 3.663210 1.416998 2.585567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.808478 -0.805993 0.481711 2 6 0 1.759786 -1.442364 -0.080976 3 6 0 0.644319 -0.707186 -0.685233 4 6 0 0.701203 0.770837 -0.653496 5 6 0 1.867136 1.388737 -0.010323 6 6 0 2.862296 0.647926 0.520039 7 1 0 3.642933 -1.351332 0.921637 8 1 0 1.708011 -2.530557 -0.120184 9 1 0 1.894256 2.478405 0.010182 10 1 0 3.731151 1.106049 0.991706 11 6 0 -0.469971 -1.353976 -1.107150 12 1 0 -0.602256 -2.421430 -0.974294 13 1 0 -1.203288 -0.942420 -1.794432 14 6 0 -0.345609 1.524953 -1.060773 15 1 0 -0.390492 2.592827 -0.885494 16 1 0 -1.141297 1.189861 -1.711998 17 16 0 -1.863796 -0.013645 0.404770 18 8 0 -3.159395 -0.050657 -0.172210 19 8 0 -1.438619 0.045572 1.755178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119715 0.6852876 0.6456778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6927296047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989175 0.146201 0.000460 -0.012600 Ang= 16.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.126459334126E-03 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004037 -0.000052017 -0.000207569 2 6 0.000110026 -0.000053996 0.000356026 3 6 -0.000805096 -0.000047391 0.000848403 4 6 -0.000994390 0.000157073 0.000370240 5 6 0.000221140 -0.000121905 -0.000054088 6 6 -0.000056778 0.000136821 0.000015421 7 1 -0.000000963 0.000002007 0.000028378 8 1 -0.000128896 -0.000057567 0.000138241 9 1 -0.000042542 0.000019375 0.000034187 10 1 0.000005846 -0.000008567 -0.000009064 11 6 0.006042536 -0.003385729 -0.009361370 12 1 0.000227126 -0.000045931 -0.000153132 13 1 -0.000040328 -0.000190594 0.000315168 14 6 0.004260658 0.004025344 -0.003006368 15 1 0.000279501 0.000225671 -0.000394653 16 1 -0.000509056 -0.000044513 -0.000208592 17 16 -0.008720384 0.000219098 0.012025029 18 8 -0.000947986 0.000428662 -0.001945020 19 8 0.001103622 -0.001205841 0.001208765 ------------------------------------------------------------------- Cartesian Forces: Max 0.012025029 RMS 0.002689626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008185425 RMS 0.001323946 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00234 0.00303 0.00379 0.00600 0.00779 Eigenvalues --- 0.00847 0.01019 0.01209 0.01375 0.01549 Eigenvalues --- 0.01938 0.02008 0.02233 0.02274 0.02444 Eigenvalues --- 0.02706 0.02887 0.03012 0.03036 0.03685 Eigenvalues --- 0.03793 0.06387 0.07439 0.09179 0.10016 Eigenvalues --- 0.10411 0.10926 0.11076 0.11110 0.13640 Eigenvalues --- 0.14666 0.14751 0.16249 0.23462 0.24864 Eigenvalues --- 0.25959 0.26196 0.27171 0.27458 0.27647 Eigenvalues --- 0.27955 0.30790 0.38449 0.38551 0.41766 Eigenvalues --- 0.50500 0.53414 0.64134 0.65759 0.67994 Eigenvalues --- 0.72088 Eigenvectors required to have negative eigenvalues: D21 D28 R15 D41 R16 1 0.27445 -0.25829 -0.24959 0.24402 -0.23078 D22 D15 A27 D18 R19 1 0.23028 -0.21717 -0.20947 0.18819 -0.18388 RFO step: Lambda0=9.619189302D-03 Lambda=-4.61724227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.15264184 RMS(Int)= 0.01073182 Iteration 2 RMS(Cart)= 0.01211575 RMS(Int)= 0.00343069 Iteration 3 RMS(Cart)= 0.00009898 RMS(Int)= 0.00342991 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00342991 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00342991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55032 -0.00004 0.00000 0.00209 0.00295 2.55327 R2 2.75034 0.00013 0.00000 -0.00191 -0.00018 2.75017 R3 2.05906 0.00001 0.00000 -0.00024 -0.00024 2.05882 R4 2.77080 0.00011 0.00000 -0.00304 -0.00387 2.76694 R5 2.06004 0.00002 0.00000 -0.00041 -0.00041 2.05963 R6 2.79577 0.00125 0.00000 -0.00745 -0.00956 2.78621 R7 2.56195 0.00042 0.00000 0.00567 0.00551 2.56747 R8 2.77402 0.00004 0.00000 -0.00446 -0.00525 2.76877 R9 2.55664 0.00002 0.00000 0.00853 0.00840 2.56504 R10 2.54968 -0.00006 0.00000 0.00248 0.00339 2.55307 R11 2.06018 0.00003 0.00000 0.00032 0.00032 2.06050 R12 2.05907 0.00000 0.00000 0.00016 0.00016 2.05923 R13 2.04807 0.00003 0.00000 0.00029 0.00029 2.04837 R14 2.05232 -0.00059 0.00000 -0.00167 -0.00001 2.05231 R15 4.63855 0.00819 0.00000 0.02412 0.02274 4.66130 R16 4.68080 0.00205 0.00000 -0.11600 -0.11473 4.56606 R17 2.04675 0.00004 0.00000 -0.00042 -0.00042 2.04633 R18 2.04362 0.00095 0.00000 -0.00165 -0.00126 2.04235 R19 4.79973 0.00494 0.00000 0.02458 0.02421 4.82394 R20 2.68105 0.00168 0.00000 0.00219 0.00219 2.68324 R21 2.67774 0.00172 0.00000 0.00308 0.00308 2.68082 A1 2.10687 0.00012 0.00000 -0.00115 -0.00156 2.10530 A2 2.12637 -0.00005 0.00000 -0.00007 0.00013 2.12650 A3 2.04995 -0.00008 0.00000 0.00121 0.00141 2.05135 A4 2.12534 0.00003 0.00000 -0.00097 -0.00395 2.12138 A5 2.12069 0.00002 0.00000 -0.00013 0.00134 2.12203 A6 2.03707 -0.00005 0.00000 0.00098 0.00245 2.03951 A7 2.05197 -0.00018 0.00000 0.00147 -0.00029 2.05169 A8 2.11102 -0.00006 0.00000 0.00150 0.00829 2.11931 A9 2.11168 0.00035 0.00000 -0.00704 -0.01253 2.09915 A10 2.04931 -0.00012 0.00000 0.00151 -0.00028 2.04903 A11 2.11841 0.00030 0.00000 -0.01046 -0.01612 2.10230 A12 2.10811 -0.00011 0.00000 0.00435 0.01103 2.11914 A13 2.12579 0.00004 0.00000 -0.00158 -0.00443 2.12136 A14 2.03613 -0.00005 0.00000 0.00197 0.00339 2.03952 A15 2.12123 0.00001 0.00000 -0.00042 0.00101 2.12223 A16 2.10699 0.00011 0.00000 -0.00019 -0.00053 2.10646 A17 2.04980 -0.00006 0.00000 0.00145 0.00162 2.05142 A18 2.12639 -0.00004 0.00000 -0.00126 -0.00109 2.12530 A19 2.13183 0.00025 0.00000 -0.00679 -0.00625 2.12557 A20 2.17867 0.00012 0.00000 0.00333 0.00296 2.18163 A21 1.58531 0.00236 0.00000 0.03860 0.03440 1.61972 A22 1.94808 -0.00014 0.00000 -0.00207 -0.00220 1.94588 A23 1.97469 -0.00115 0.00000 0.04944 0.05029 2.02498 A24 2.13284 0.00073 0.00000 0.00282 0.00593 2.13877 A25 2.18690 -0.00150 0.00000 -0.01997 -0.02672 2.16018 A26 1.95246 0.00091 0.00000 0.01035 0.01302 1.96549 A27 1.42453 0.00460 0.00000 -0.14324 -0.14836 1.27617 A28 1.14162 -0.00204 0.00000 -0.00216 -0.00278 1.13884 A29 1.82741 -0.00066 0.00000 0.08274 0.07692 1.90433 A30 2.02577 -0.00017 0.00000 0.07463 0.07229 2.09806 A31 0.87873 -0.00099 0.00000 0.01301 0.01507 0.89381 A32 1.44310 -0.00047 0.00000 0.06647 0.06090 1.50401 A33 2.46833 -0.00072 0.00000 0.07371 0.06468 2.53301 A34 1.50394 0.00027 0.00000 0.03669 0.03457 1.53851 A35 2.33102 0.00002 0.00000 -0.14285 -0.14513 2.18589 A36 2.29517 0.00098 0.00000 -0.03612 -0.05765 2.23752 D1 0.01071 -0.00018 0.00000 -0.00653 -0.00626 0.00445 D2 3.13741 -0.00024 0.00000 -0.01644 -0.01636 3.12105 D3 -3.13010 -0.00004 0.00000 0.00172 0.00194 -3.12816 D4 -0.00340 -0.00009 0.00000 -0.00818 -0.00816 -0.01156 D5 -0.00406 0.00006 0.00000 -0.05406 -0.05386 -0.05792 D6 3.13618 0.00014 0.00000 -0.05158 -0.05161 3.08456 D7 3.13678 -0.00008 0.00000 -0.06196 -0.06172 3.07507 D8 -0.00616 0.00000 0.00000 -0.05948 -0.05947 -0.06563 D9 -0.00476 0.00006 0.00000 0.11247 0.11209 0.10733 D10 -3.00788 -0.00085 0.00000 0.14592 0.14605 -2.86183 D11 -3.13213 0.00011 0.00000 0.12193 0.12174 -3.01040 D12 0.14793 -0.00080 0.00000 0.15538 0.15570 0.30363 D13 -0.00724 0.00017 0.00000 -0.15666 -0.15684 -0.16408 D14 -3.01971 -0.00040 0.00000 -0.11685 -0.11765 -3.13735 D15 2.99583 0.00105 0.00000 -0.18941 -0.18867 2.80716 D16 -0.01664 0.00047 0.00000 -0.14959 -0.14947 -0.16611 D17 0.05184 -0.00033 0.00000 0.04879 0.04910 0.10094 D18 -2.83313 -0.00150 0.00000 0.07750 0.07618 -2.75695 D19 2.11570 0.00004 0.00000 0.13518 0.13493 2.25063 D20 -2.94653 -0.00123 0.00000 0.08268 0.08295 -2.86359 D21 0.45168 -0.00240 0.00000 0.11139 0.11003 0.56171 D22 -0.88268 -0.00086 0.00000 0.16907 0.16878 -0.71390 D23 0.01397 -0.00030 0.00000 0.10434 0.10442 0.11839 D24 -3.13685 -0.00021 0.00000 0.10034 0.10059 -3.03625 D25 3.02724 0.00030 0.00000 0.06362 0.06270 3.08994 D26 -0.12358 0.00040 0.00000 0.05962 0.05887 -0.06471 D27 2.95141 0.00109 0.00000 -0.07050 -0.07146 2.87995 D28 -0.36199 0.00227 0.00000 -0.12238 -0.12189 -0.48389 D29 -0.05673 0.00049 0.00000 -0.02909 -0.02973 -0.08646 D30 2.91305 0.00168 0.00000 -0.08097 -0.08017 2.83289 D31 -0.00862 0.00019 0.00000 0.00166 0.00148 -0.00714 D32 3.13439 0.00010 0.00000 -0.00094 -0.00086 3.13353 D33 -3.14054 0.00009 0.00000 0.00584 0.00548 -3.13506 D34 0.00247 0.00001 0.00000 0.00324 0.00314 0.00561 D35 1.35526 -0.00164 0.00000 -0.04293 -0.04819 1.30707 D36 2.72875 -0.00172 0.00000 -0.04422 -0.04953 2.67922 D37 -0.88397 -0.00117 0.00000 0.13381 0.13452 -0.74945 D38 -2.73240 -0.00046 0.00000 -0.01378 -0.01587 -2.74827 D39 -1.35891 -0.00054 0.00000 -0.01507 -0.01721 -1.37612 D40 1.31156 0.00001 0.00000 0.16296 0.16684 1.47840 D41 1.30681 -0.00049 0.00000 0.16807 0.16437 1.47118 D42 -1.99131 0.00060 0.00000 0.12051 0.11822 -1.87308 D43 -1.63940 0.00120 0.00000 -0.06558 -0.06174 -1.70114 D44 -2.06550 0.00077 0.00000 -0.08404 -0.08039 -2.14589 D45 2.75739 0.00162 0.00000 -0.14038 -0.13115 2.62624 D46 0.16525 -0.00081 0.00000 0.07197 0.06487 0.23011 Item Value Threshold Converged? Maximum Force 0.008185 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.868986 0.001800 NO RMS Displacement 0.154256 0.001200 NO Predicted change in Energy= 3.628778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826344 -0.971891 0.156326 2 6 0 1.788818 -1.401323 -0.595133 3 6 0 0.640180 -0.538946 -0.879417 4 6 0 0.714257 0.864566 -0.433853 5 6 0 1.830355 1.236788 0.439361 6 6 0 2.830671 0.371705 0.715528 7 1 0 3.688989 -1.605204 0.360600 8 1 0 1.777925 -2.397511 -1.037171 9 1 0 1.821818 2.248690 0.845417 10 1 0 3.666257 0.647121 1.358476 11 6 0 -0.529165 -1.048047 -1.347780 12 1 0 -0.689942 -2.115857 -1.441988 13 1 0 -1.281822 -0.483022 -1.889747 14 6 0 -0.319228 1.714345 -0.662348 15 1 0 -0.412335 2.667464 -0.156873 16 1 0 -1.009562 1.612439 -1.487643 17 16 0 -1.861581 0.098437 0.382715 18 8 0 -3.177150 0.310063 -0.107825 19 8 0 -1.411700 0.126749 1.727821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351134 0.000000 3 C 2.457543 1.464199 0.000000 4 C 2.860384 2.512955 1.474401 0.000000 5 C 2.439337 2.833996 2.511757 1.465171 0.000000 6 C 1.455327 2.438630 2.858563 2.458292 1.351025 7 H 1.089481 2.136736 3.459737 3.947145 3.396711 8 H 2.134482 1.089912 2.184860 3.483752 3.923140 9 H 3.443263 3.924139 3.484571 2.186098 1.090367 10 H 2.184449 3.396688 3.946145 3.460351 2.136122 11 C 3.677985 2.462585 1.358645 2.457528 3.739208 12 H 4.028342 2.715138 2.138308 3.445436 4.596912 13 H 4.615456 3.456607 2.172092 2.814240 4.250662 14 C 4.216718 3.762414 2.458638 1.357359 2.462220 15 H 4.881808 4.646738 3.451221 2.143915 2.726167 16 H 4.908724 4.208356 2.778497 2.154376 3.452475 17 S 4.813886 4.065819 2.873681 2.808680 3.863864 18 O 6.144520 5.275145 3.985998 3.944213 5.121849 19 O 4.651626 4.239627 3.383940 3.120402 3.661043 6 7 8 9 10 6 C 0.000000 7 H 2.184229 0.000000 8 H 3.442207 2.496734 0.000000 9 H 2.134884 4.309743 5.013308 0.000000 10 H 1.089697 2.463584 4.309839 2.496039 0.000000 11 C 4.190636 4.584954 2.690761 4.604965 5.272473 12 H 4.820535 4.762890 2.516659 5.530862 5.869677 13 H 4.942733 5.570665 3.708666 4.957414 6.025915 14 C 3.690946 5.303926 4.630972 2.672631 4.594212 15 H 4.068007 5.945110 5.588035 2.484230 4.797185 16 H 4.597909 5.987120 4.904356 3.723532 5.558373 17 S 4.711971 5.806179 4.635929 4.290118 5.640049 18 O 6.064291 7.143636 5.722535 5.445790 7.006844 19 O 4.368347 5.557516 4.918412 3.966978 5.117895 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 H 1.086036 1.793589 0.000000 14 C 2.853891 3.926285 2.694720 0.000000 15 H 3.903451 4.960721 3.699246 1.082872 0.000000 16 H 2.707125 3.742250 2.150993 1.080767 1.800196 17 S 2.466651 3.099254 2.416257 2.466206 2.998562 18 O 3.223938 3.721731 2.719650 3.232216 3.633723 19 O 3.408568 3.949418 3.670897 3.070320 3.317535 16 17 18 19 16 H 0.000000 17 S 2.552720 0.000000 18 O 2.880715 1.419907 0.000000 19 O 3.564856 1.418628 2.553432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.922049 -0.524533 0.566024 2 6 0 1.952782 -1.382592 0.178959 3 6 0 0.724081 -0.911328 -0.462979 4 6 0 0.637129 0.521303 -0.800419 5 6 0 1.688114 1.401028 -0.282497 6 6 0 2.769851 0.907988 0.359396 7 1 0 3.843469 -0.870952 1.032874 8 1 0 2.058561 -2.459549 0.308895 9 1 0 1.562080 2.470955 -0.450637 10 1 0 3.557265 1.558304 0.739537 11 6 0 -0.373536 -1.705987 -0.561300 12 1 0 -0.416285 -2.681402 -0.090469 13 1 0 -1.171216 -1.579348 -1.287347 14 6 0 -0.476923 1.022277 -1.392314 15 1 0 -0.682758 2.084250 -1.441878 16 1 0 -1.134854 0.441555 -2.023143 17 16 0 -1.857630 0.020156 0.388577 18 8 0 -3.177804 -0.186349 -0.091665 19 8 0 -1.441629 0.779444 1.512379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774413 0.6944722 0.6370237 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5829754066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987685 0.154677 -0.003092 -0.023328 Ang= 18.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.443680780938E-02 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280892 0.000522035 -0.000718798 2 6 0.000796896 -0.000212107 0.001415726 3 6 -0.000886475 -0.001045952 0.001825406 4 6 -0.000333682 0.000287878 0.000775715 5 6 0.000997570 -0.000443565 -0.000483531 6 6 -0.000573769 -0.000250708 -0.000141801 7 1 -0.000126942 0.000036144 0.000168049 8 1 -0.000501307 -0.000173140 0.000661518 9 1 -0.000089912 -0.000025391 -0.000106161 10 1 0.000025894 -0.000022094 -0.000173228 11 6 0.005394647 -0.003940683 -0.010763012 12 1 0.000493322 -0.000104618 -0.000468506 13 1 0.000094266 -0.000600808 0.000323233 14 6 0.002655232 0.004518404 -0.002006299 15 1 0.001360567 0.000996143 -0.001255128 16 1 -0.002124204 0.000421272 -0.000900626 17 16 -0.006527614 0.003288327 0.011792787 18 8 -0.002830131 -0.000263105 -0.004758238 19 8 0.002456535 -0.002988031 0.004812893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792787 RMS 0.002890960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007266702 RMS 0.001659076 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00251 0.00325 0.00554 0.00581 0.00776 Eigenvalues --- 0.00943 0.01037 0.01250 0.01361 0.01545 Eigenvalues --- 0.01934 0.02013 0.02231 0.02271 0.02421 Eigenvalues --- 0.02702 0.02884 0.03007 0.03035 0.03676 Eigenvalues --- 0.03779 0.06339 0.07291 0.09115 0.09909 Eigenvalues --- 0.10410 0.10925 0.11075 0.11109 0.13487 Eigenvalues --- 0.14654 0.14686 0.16132 0.23382 0.24725 Eigenvalues --- 0.25947 0.26179 0.27159 0.27447 0.27608 Eigenvalues --- 0.27954 0.30655 0.38400 0.38517 0.41675 Eigenvalues --- 0.50500 0.53605 0.63918 0.65689 0.67925 Eigenvalues --- 0.72053 Eigenvectors required to have negative eigenvalues: D37 D40 D46 D36 A35 1 0.32628 0.30602 0.27058 0.23449 -0.21558 D15 D39 D13 D45 D16 1 0.21429 0.21423 0.19853 0.19796 0.18467 RFO step: Lambda0=3.883631518D-03 Lambda=-1.06388502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.08235076 RMS(Int)= 0.00707770 Iteration 2 RMS(Cart)= 0.00884677 RMS(Int)= 0.00183232 Iteration 3 RMS(Cart)= 0.00015163 RMS(Int)= 0.00182731 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00182731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55327 -0.00073 0.00000 -0.00015 0.00008 2.55335 R2 2.75017 -0.00054 0.00000 0.00285 0.00334 2.75351 R3 2.05882 -0.00009 0.00000 0.00009 0.00009 2.05891 R4 2.76694 0.00035 0.00000 0.00219 0.00193 2.76887 R5 2.05963 -0.00011 0.00000 0.00024 0.00024 2.05987 R6 2.78621 0.00228 0.00000 -0.00141 -0.00268 2.78353 R7 2.56747 0.00041 0.00000 -0.00444 -0.00480 2.56267 R8 2.76877 -0.00018 0.00000 0.00006 -0.00014 2.76863 R9 2.56504 0.00174 0.00000 -0.00456 -0.00489 2.56015 R10 2.55307 -0.00055 0.00000 0.00032 0.00060 2.55366 R11 2.06050 -0.00006 0.00000 0.00030 0.00030 2.06079 R12 2.05923 -0.00009 0.00000 -0.00006 -0.00006 2.05917 R13 2.04837 0.00007 0.00000 0.00018 0.00018 2.04854 R14 2.05231 -0.00076 0.00000 -0.00500 -0.00248 2.04983 R15 4.66130 0.00727 0.00000 0.06241 0.06232 4.72361 R16 4.56606 0.00271 0.00000 -0.02807 -0.02831 4.53775 R17 2.04633 0.00017 0.00000 -0.00122 -0.00122 2.04511 R18 2.04235 0.00072 0.00000 0.00207 0.00257 2.04493 R19 4.82394 0.00561 0.00000 0.16383 0.16368 4.98762 R20 2.68324 0.00423 0.00000 0.00148 0.00148 2.68472 R21 2.68082 0.00528 0.00000 -0.00001 -0.00001 2.68081 A1 2.10530 0.00032 0.00000 -0.00103 -0.00146 2.10384 A2 2.12650 -0.00009 0.00000 0.00084 0.00103 2.12753 A3 2.05135 -0.00022 0.00000 0.00013 0.00033 2.05168 A4 2.12138 0.00009 0.00000 -0.00204 -0.00321 2.11818 A5 2.12203 0.00008 0.00000 0.00197 0.00254 2.12457 A6 2.03951 -0.00018 0.00000 -0.00009 0.00048 2.04000 A7 2.05169 -0.00045 0.00000 -0.00543 -0.00660 2.04509 A8 2.11931 -0.00012 0.00000 0.00312 0.00493 2.12423 A9 2.09915 0.00076 0.00000 0.00476 0.00398 2.10313 A10 2.04903 -0.00036 0.00000 -0.00289 -0.00411 2.04491 A11 2.10230 0.00057 0.00000 -0.00378 -0.00423 2.09807 A12 2.11914 -0.00011 0.00000 0.00687 0.00849 2.12763 A13 2.12136 0.00017 0.00000 -0.00259 -0.00363 2.11773 A14 2.03952 -0.00021 0.00000 0.00100 0.00151 2.04103 A15 2.12223 0.00005 0.00000 0.00164 0.00216 2.12439 A16 2.10646 0.00034 0.00000 -0.00131 -0.00166 2.10480 A17 2.05142 -0.00022 0.00000 0.00040 0.00058 2.05200 A18 2.12530 -0.00012 0.00000 0.00091 0.00108 2.12639 A19 2.12557 0.00047 0.00000 -0.00516 -0.00528 2.12029 A20 2.18163 0.00014 0.00000 0.00733 0.00696 2.18859 A21 1.61972 0.00147 0.00000 0.00960 0.00976 1.62947 A22 1.94588 -0.00034 0.00000 0.00094 0.00136 1.94724 A23 2.02498 -0.00103 0.00000 0.02034 0.02041 2.04538 A24 2.13877 0.00039 0.00000 0.01201 0.01187 2.15064 A25 2.16018 -0.00108 0.00000 -0.02079 -0.02026 2.13992 A26 1.96549 0.00087 0.00000 0.01179 0.01136 1.97685 A27 1.27617 0.00467 0.00000 -0.02896 -0.02861 1.24756 A28 1.13884 -0.00119 0.00000 -0.03434 -0.03288 1.10596 A29 1.90433 -0.00218 0.00000 -0.00464 -0.01010 1.89423 A30 2.09806 -0.00110 0.00000 -0.08267 -0.07378 2.02428 A31 0.89381 -0.00040 0.00000 -0.01649 -0.01473 0.87907 A32 1.50401 -0.00173 0.00000 -0.03143 -0.03244 1.47157 A33 2.53301 -0.00141 0.00000 -0.05465 -0.06450 2.46850 A34 1.53851 -0.00076 0.00000 -0.09376 -0.09483 1.44368 A35 2.18589 0.00171 0.00000 0.16894 0.16746 2.35335 A36 2.23752 0.00266 0.00000 0.05919 0.05113 2.28865 D1 0.00445 -0.00021 0.00000 -0.00427 -0.00420 0.00025 D2 3.12105 -0.00029 0.00000 -0.01190 -0.01192 3.10913 D3 -3.12816 -0.00004 0.00000 0.00446 0.00454 -3.12363 D4 -0.01156 -0.00012 0.00000 -0.00316 -0.00318 -0.01474 D5 -0.05792 0.00024 0.00000 -0.04264 -0.04257 -0.10049 D6 3.08456 0.00026 0.00000 -0.04367 -0.04369 3.04087 D7 3.07507 0.00008 0.00000 -0.05101 -0.05094 3.02413 D8 -0.06563 0.00009 0.00000 -0.05204 -0.05205 -0.11769 D9 0.10733 -0.00038 0.00000 0.08191 0.08170 0.18903 D10 -2.86183 -0.00173 0.00000 0.06546 0.06551 -2.79632 D11 -3.01040 -0.00030 0.00000 0.08917 0.08903 -2.92137 D12 0.30363 -0.00166 0.00000 0.07272 0.07283 0.37646 D13 -0.16408 0.00085 0.00000 -0.11247 -0.11248 -0.27656 D14 -3.13735 0.00019 0.00000 -0.11449 -0.11428 3.03156 D15 2.80716 0.00210 0.00000 -0.09637 -0.09637 2.71079 D16 -0.16611 0.00145 0.00000 -0.09839 -0.09817 -0.26428 D17 0.10094 -0.00057 0.00000 0.02605 0.02604 0.12698 D18 -2.75695 -0.00176 0.00000 0.01161 0.01152 -2.74543 D19 2.25063 -0.00053 0.00000 0.05678 0.05701 2.30764 D20 -2.86359 -0.00184 0.00000 0.01015 0.01033 -2.85325 D21 0.56171 -0.00303 0.00000 -0.00429 -0.00419 0.55752 D22 -0.71390 -0.00180 0.00000 0.04089 0.04130 -0.67260 D23 0.11839 -0.00076 0.00000 0.07120 0.07125 0.18964 D24 -3.03625 -0.00049 0.00000 0.07554 0.07566 -2.96060 D25 3.08994 -0.00003 0.00000 0.07214 0.07175 -3.12150 D26 -0.06471 0.00024 0.00000 0.07648 0.07616 0.01145 D27 2.87995 0.00167 0.00000 0.01742 0.01649 2.89644 D28 -0.48389 0.00282 0.00000 0.03649 0.03595 -0.44794 D29 -0.08646 0.00101 0.00000 0.01633 0.01591 -0.07055 D30 2.83289 0.00216 0.00000 0.03540 0.03537 2.86825 D31 -0.00714 0.00020 0.00000 0.00684 0.00676 -0.00037 D32 3.13353 0.00018 0.00000 0.00791 0.00793 3.14146 D33 -3.13506 -0.00008 0.00000 0.00230 0.00215 -3.13290 D34 0.00561 -0.00010 0.00000 0.00337 0.00332 0.00893 D35 1.30707 -0.00097 0.00000 -0.02262 -0.02366 1.28341 D36 2.67922 -0.00123 0.00000 -0.14683 -0.14830 2.53092 D37 -0.74945 -0.00273 0.00000 -0.22485 -0.22346 -0.97291 D38 -2.74827 0.00009 0.00000 -0.01359 -0.01409 -2.76235 D39 -1.37612 -0.00017 0.00000 -0.13781 -0.13873 -1.51484 D40 1.47840 -0.00166 0.00000 -0.21583 -0.21388 1.26452 D41 1.47118 -0.00216 0.00000 0.00191 0.00015 1.47133 D42 -1.87308 -0.00114 0.00000 0.01982 0.01839 -1.85470 D43 -1.70114 0.00119 0.00000 -0.03552 -0.03422 -1.73536 D44 -2.14589 0.00138 0.00000 -0.05105 -0.04953 -2.19542 D45 2.62624 0.00299 0.00000 -0.08578 -0.08545 2.54079 D46 0.23011 -0.00125 0.00000 -0.19666 -0.20096 0.02915 Item Value Threshold Converged? Maximum Force 0.007267 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.369227 0.001800 NO RMS Displacement 0.084113 0.001200 NO Predicted change in Energy=-1.624226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845206 -0.953941 0.120504 2 6 0 1.817051 -1.383164 -0.643919 3 6 0 0.635531 -0.547202 -0.872074 4 6 0 0.714765 0.860372 -0.445304 5 6 0 1.796336 1.220414 0.475067 6 6 0 2.805419 0.362631 0.743547 7 1 0 3.734983 -1.561493 0.282525 8 1 0 1.839361 -2.351825 -1.143297 9 1 0 1.752584 2.212935 0.924767 10 1 0 3.613879 0.622028 1.426538 11 6 0 -0.543311 -1.076328 -1.283634 12 1 0 -0.690942 -2.148339 -1.348001 13 1 0 -1.330773 -0.533899 -1.795781 14 6 0 -0.290113 1.719766 -0.740373 15 1 0 -0.395601 2.691012 -0.274791 16 1 0 -0.949593 1.577451 -1.586443 17 16 0 -1.867636 0.157622 0.440219 18 8 0 -3.125766 0.505450 -0.120572 19 8 0 -1.468249 -0.036924 1.787487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351176 0.000000 3 C 2.456280 1.465223 0.000000 4 C 2.854934 2.507576 1.472981 0.000000 5 C 2.440013 2.833933 2.507333 1.465097 0.000000 6 C 1.457096 2.439207 2.854197 2.456002 1.351341 7 H 1.089529 2.137420 3.459550 3.939148 3.396238 8 H 2.136117 1.090037 2.186192 3.474208 3.921969 9 H 3.445252 3.923883 3.477758 2.187142 1.090524 10 H 2.186381 3.396495 3.939705 3.459113 2.137014 11 C 3.669963 2.464689 1.356106 2.456900 3.720483 12 H 4.010914 2.715006 2.132998 3.441397 4.567124 13 H 4.613825 3.457866 2.172502 2.819930 4.244193 14 C 4.209518 3.752015 2.452204 1.354771 2.465748 15 H 4.893339 4.650913 3.450508 2.147843 2.743999 16 H 4.870535 4.160278 2.745376 2.141609 3.452162 17 S 4.852697 4.138393 2.912857 2.819008 3.815158 18 O 6.151458 5.317160 3.977460 3.870542 5.009296 19 O 4.714408 4.303173 3.429218 3.249007 3.736423 6 7 8 9 10 6 C 0.000000 7 H 2.186066 0.000000 8 H 3.444085 2.500195 0.000000 9 H 2.136569 4.311460 5.012131 0.000000 10 H 1.089666 2.468035 4.312397 2.499435 0.000000 11 C 4.170618 4.581707 2.706236 4.579019 5.245157 12 H 4.785821 4.753085 2.546713 5.491539 5.822756 13 H 4.935589 5.571103 3.712188 4.945055 6.014075 14 C 3.691362 5.292861 4.612468 2.681141 4.598009 15 H 4.087163 5.954505 5.583867 2.506431 4.821944 16 H 4.583095 5.940645 4.838787 3.743231 5.551231 17 S 4.687374 5.862556 4.748335 4.191073 5.588873 18 O 5.995503 7.176672 5.819147 5.273191 6.915920 19 O 4.417431 5.626975 4.988843 4.022427 5.137366 11 12 13 14 15 11 C 0.000000 12 H 1.084041 0.000000 13 H 1.084722 1.793406 0.000000 14 C 2.859612 3.936002 2.697381 0.000000 15 H 3.902875 4.965715 3.686192 1.082226 0.000000 16 H 2.701722 3.742361 2.155671 1.082129 1.807583 17 S 2.499628 3.146395 2.401275 2.514492 3.015989 18 O 3.244042 3.804937 2.666190 3.146370 3.500610 19 O 3.371595 3.859218 3.620178 3.296064 3.584020 16 17 18 19 16 H 0.000000 17 S 2.639333 0.000000 18 O 2.834377 1.420691 0.000000 19 O 3.776058 1.418622 2.584999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.953649 -0.466196 0.530648 2 6 0 2.016722 -1.354421 0.132025 3 6 0 0.747216 -0.913388 -0.451687 4 6 0 0.630961 0.510117 -0.811956 5 6 0 1.624056 1.426603 -0.245984 6 6 0 2.723979 0.965751 0.389551 7 1 0 3.907234 -0.784704 0.950530 8 1 0 2.180270 -2.429913 0.200956 9 1 0 1.437997 2.494072 -0.369007 10 1 0 3.467724 1.640003 0.813344 11 6 0 -0.338999 -1.724312 -0.491232 12 1 0 -0.346334 -2.685677 0.009637 13 1 0 -1.170299 -1.627876 -1.181349 14 6 0 -0.464046 0.959211 -1.471257 15 1 0 -0.709154 2.008906 -1.567569 16 1 0 -1.069197 0.319525 -2.100221 17 16 0 -1.870870 0.039062 0.398726 18 8 0 -3.142132 -0.114707 -0.216587 19 8 0 -1.498561 0.617268 1.639513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9431611 0.6860413 0.6405073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9608463255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003209 0.002463 -0.007541 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.346333743164E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668139 0.000484019 -0.001453521 2 6 0.002043213 -0.000593798 0.002398510 3 6 -0.000800956 -0.003488361 0.000692977 4 6 -0.002731925 0.003205810 0.001509025 5 6 0.002348065 -0.000764567 0.000529097 6 6 -0.001319842 0.000258847 -0.000070841 7 1 -0.000325813 0.000029515 0.000415182 8 1 -0.000779130 -0.000267035 0.001195522 9 1 0.000164791 -0.000139504 -0.000512156 10 1 0.000084220 0.000001160 -0.000459351 11 6 0.006280613 -0.005404594 -0.011936739 12 1 0.000404003 -0.000158856 -0.001016556 13 1 -0.000241377 -0.000334427 0.000686214 14 6 0.004631108 0.004598042 -0.001233530 15 1 0.001416971 0.000664823 -0.001599484 16 1 -0.003443358 0.000765457 0.000517147 17 16 -0.007496143 0.002480396 0.011331398 18 8 -0.000226969 -0.000584217 -0.001417562 19 8 0.000660669 -0.000752711 0.000424668 ------------------------------------------------------------------- Cartesian Forces: Max 0.011936739 RMS 0.003039656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007609040 RMS 0.001572425 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00237 0.00361 0.00533 0.00649 0.00776 Eigenvalues --- 0.00940 0.01041 0.01368 0.01455 0.01543 Eigenvalues --- 0.01937 0.02011 0.02232 0.02275 0.02476 Eigenvalues --- 0.02704 0.02884 0.03003 0.03034 0.03707 Eigenvalues --- 0.03785 0.06323 0.07409 0.09125 0.09931 Eigenvalues --- 0.10409 0.10924 0.11075 0.11110 0.13454 Eigenvalues --- 0.14601 0.14646 0.16040 0.23332 0.24665 Eigenvalues --- 0.25952 0.26167 0.27155 0.27439 0.27606 Eigenvalues --- 0.27953 0.30737 0.38363 0.38496 0.41570 Eigenvalues --- 0.50500 0.53693 0.63830 0.65619 0.67943 Eigenvalues --- 0.72044 Eigenvectors required to have negative eigenvalues: R15 R19 D14 D28 D21 1 -0.39935 -0.33447 0.25146 -0.23419 0.22188 D36 D39 D26 D13 D25 1 0.21156 0.20723 -0.20320 0.19167 -0.18685 RFO step: Lambda0=6.859689594D-03 Lambda=-9.47760361D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.14917840 RMS(Int)= 0.00790076 Iteration 2 RMS(Cart)= 0.01061239 RMS(Int)= 0.00200414 Iteration 3 RMS(Cart)= 0.00005456 RMS(Int)= 0.00200354 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00200354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55335 -0.00141 0.00000 -0.00062 0.00030 2.55365 R2 2.75351 -0.00047 0.00000 -0.00635 -0.00444 2.74907 R3 2.05891 -0.00022 0.00000 0.00033 0.00033 2.05924 R4 2.76887 0.00104 0.00000 -0.00212 -0.00307 2.76580 R5 2.05987 -0.00033 0.00000 0.00047 0.00047 2.06034 R6 2.78353 0.00539 0.00000 0.00458 0.00094 2.78447 R7 2.56267 0.00062 0.00000 0.00925 0.00794 2.57061 R8 2.76863 0.00070 0.00000 0.00042 -0.00041 2.76822 R9 2.56015 0.00096 0.00000 0.00373 0.00343 2.56358 R10 2.55366 -0.00142 0.00000 -0.00166 -0.00063 2.55303 R11 2.06079 -0.00034 0.00000 -0.00012 -0.00012 2.06067 R12 2.05917 -0.00023 0.00000 0.00007 0.00007 2.05924 R13 2.04854 0.00016 0.00000 0.00057 0.00057 2.04911 R14 2.04983 0.00002 0.00000 -0.00024 0.00136 2.05119 R15 4.72361 0.00761 0.00000 -0.13910 -0.13934 4.58427 R16 4.53775 0.00299 0.00000 0.07644 0.07811 4.61586 R17 2.04511 -0.00023 0.00000 0.00147 0.00147 2.04659 R18 2.04493 0.00139 0.00000 -0.00468 -0.00273 2.04219 R19 4.98762 0.00444 0.00000 -0.16492 -0.16592 4.82169 R20 2.68472 0.00062 0.00000 0.00597 0.00597 2.69069 R21 2.68081 0.00069 0.00000 0.00662 0.00662 2.68742 A1 2.10384 0.00076 0.00000 0.00350 0.00244 2.10628 A2 2.12753 -0.00025 0.00000 -0.00277 -0.00225 2.12529 A3 2.05168 -0.00051 0.00000 -0.00065 -0.00012 2.05156 A4 2.11818 0.00020 0.00000 0.00848 0.00456 2.12273 A5 2.12457 0.00006 0.00000 -0.00562 -0.00367 2.12091 A6 2.04000 -0.00026 0.00000 -0.00265 -0.00070 2.03929 A7 2.04509 -0.00086 0.00000 0.01110 0.00809 2.05318 A8 2.12423 -0.00026 0.00000 -0.01372 -0.00696 2.11727 A9 2.10313 0.00125 0.00000 -0.00114 -0.00524 2.09789 A10 2.04491 -0.00091 0.00000 0.01193 0.00815 2.05307 A11 2.09807 0.00126 0.00000 0.00264 -0.00050 2.09757 A12 2.12763 -0.00024 0.00000 -0.01633 -0.00950 2.11813 A13 2.11773 0.00034 0.00000 0.00818 0.00448 2.12221 A14 2.04103 -0.00026 0.00000 -0.00405 -0.00223 2.03880 A15 2.12439 -0.00008 0.00000 -0.00420 -0.00238 2.12202 A16 2.10480 0.00077 0.00000 0.00239 0.00144 2.10624 A17 2.05200 -0.00049 0.00000 -0.00079 -0.00033 2.05167 A18 2.12639 -0.00028 0.00000 -0.00160 -0.00114 2.12524 A19 2.12029 0.00047 0.00000 0.01067 0.01149 2.13177 A20 2.18859 -0.00017 0.00000 -0.01126 -0.01232 2.17627 A21 1.62947 0.00042 0.00000 0.02295 0.02235 1.65183 A22 1.94724 0.00008 0.00000 -0.00855 -0.00872 1.93852 A23 2.04538 -0.00029 0.00000 -0.09422 -0.09459 1.95079 A24 2.15064 0.00060 0.00000 -0.01422 -0.01284 2.13781 A25 2.13992 -0.00102 0.00000 0.01882 0.01656 2.15648 A26 1.97685 0.00066 0.00000 -0.00764 -0.00683 1.97001 A27 1.24756 0.00489 0.00000 0.08866 0.08783 1.33538 A28 1.10596 0.00025 0.00000 0.03117 0.03102 1.13698 A29 1.89423 -0.00077 0.00000 -0.04879 -0.05610 1.83813 A30 2.02428 -0.00063 0.00000 -0.00354 -0.00243 2.02185 A31 0.87907 0.00094 0.00000 0.00069 0.00516 0.88423 A32 1.47157 -0.00026 0.00000 -0.02605 -0.02321 1.44836 A33 2.46850 -0.00125 0.00000 0.00558 0.00209 2.47060 A34 1.44368 0.00008 0.00000 0.08966 0.09315 1.53683 A35 2.35335 -0.00037 0.00000 -0.03566 -0.03736 2.31600 A36 2.28865 0.00106 0.00000 -0.00285 -0.00641 2.28224 D1 0.00025 -0.00020 0.00000 -0.00291 -0.00274 -0.00249 D2 3.10913 -0.00014 0.00000 0.00495 0.00519 3.11432 D3 -3.12363 -0.00015 0.00000 -0.00871 -0.00869 -3.13231 D4 -0.01474 -0.00008 0.00000 -0.00084 -0.00076 -0.01551 D5 -0.10049 0.00035 0.00000 0.07461 0.07454 -0.02595 D6 3.04087 0.00037 0.00000 0.08322 0.08309 3.12396 D7 3.02413 0.00029 0.00000 0.08014 0.08023 3.10436 D8 -0.11769 0.00032 0.00000 0.08875 0.08877 -0.02891 D9 0.18903 -0.00081 0.00000 -0.13294 -0.13294 0.05609 D10 -2.79632 -0.00186 0.00000 -0.10571 -0.10518 -2.90150 D11 -2.92137 -0.00088 0.00000 -0.14037 -0.14045 -3.06182 D12 0.37646 -0.00193 0.00000 -0.11315 -0.11269 0.26377 D13 -0.27656 0.00149 0.00000 0.19665 0.19594 -0.08062 D14 3.03156 0.00075 0.00000 0.20978 0.20855 -3.04308 D15 2.71079 0.00239 0.00000 0.16856 0.16832 2.87910 D16 -0.26428 0.00165 0.00000 0.18169 0.18093 -0.08335 D17 0.12698 -0.00075 0.00000 -0.03286 -0.03327 0.09371 D18 -2.74543 -0.00259 0.00000 0.01288 0.01100 -2.73442 D19 2.30764 -0.00055 0.00000 -0.12954 -0.13044 2.17720 D20 -2.85325 -0.00164 0.00000 -0.00577 -0.00597 -2.85923 D21 0.55752 -0.00348 0.00000 0.03998 0.03830 0.59583 D22 -0.67260 -0.00145 0.00000 -0.10244 -0.10314 -0.77574 D23 0.18964 -0.00109 0.00000 -0.13381 -0.13353 0.05611 D24 -2.96060 -0.00093 0.00000 -0.14374 -0.14356 -3.10416 D25 -3.12150 -0.00018 0.00000 -0.14518 -0.14535 3.01634 D26 0.01145 -0.00003 0.00000 -0.15511 -0.15538 -0.14394 D27 2.89644 0.00155 0.00000 -0.04742 -0.04878 2.84765 D28 -0.44794 0.00315 0.00000 -0.06754 -0.06849 -0.51643 D29 -0.07055 0.00083 0.00000 -0.03651 -0.03745 -0.10801 D30 2.86825 0.00242 0.00000 -0.05663 -0.05716 2.81109 D31 -0.00037 0.00009 0.00000 -0.00198 -0.00215 -0.00252 D32 3.14146 0.00006 0.00000 -0.01096 -0.01106 3.13039 D33 -3.13290 -0.00007 0.00000 0.00842 0.00836 -3.12455 D34 0.00893 -0.00010 0.00000 -0.00056 -0.00056 0.00837 D35 1.28341 -0.00124 0.00000 0.02544 0.02308 1.30649 D36 2.53092 -0.00053 0.00000 0.18365 0.17992 2.71084 D37 -0.97291 -0.00104 0.00000 0.05836 0.05755 -0.91535 D38 -2.76235 -0.00052 0.00000 0.00942 0.00899 -2.75336 D39 -1.51484 0.00020 0.00000 0.16763 0.16583 -1.34902 D40 1.26452 -0.00031 0.00000 0.04234 0.04346 1.30798 D41 1.47133 -0.00316 0.00000 -0.00612 -0.00924 1.46209 D42 -1.85470 -0.00169 0.00000 -0.02550 -0.02822 -1.88292 D43 -1.73536 0.00110 0.00000 0.05917 0.05920 -1.67616 D44 -2.19542 0.00165 0.00000 0.07535 0.07667 -2.11876 D45 2.54079 0.00215 0.00000 0.18338 0.18336 2.72415 D46 0.02915 0.00053 0.00000 0.09384 0.09371 0.12286 Item Value Threshold Converged? Maximum Force 0.007609 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.585854 0.001800 NO RMS Displacement 0.148622 0.001200 NO Predicted change in Energy=-3.343967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.804897 -0.974444 0.197253 2 6 0 1.746719 -1.399774 -0.527633 3 6 0 0.636354 -0.506590 -0.861450 4 6 0 0.741775 0.901675 -0.440951 5 6 0 1.900367 1.283667 0.369982 6 6 0 2.876214 0.399164 0.670967 7 1 0 3.636874 -1.635036 0.439918 8 1 0 1.690986 -2.418985 -0.910806 9 1 0 1.946607 2.320670 0.704034 10 1 0 3.744357 0.682937 1.265315 11 6 0 -0.540258 -0.990769 -1.342693 12 1 0 -0.738340 -2.054118 -1.419221 13 1 0 -1.248264 -0.418435 -1.933746 14 6 0 -0.303583 1.747317 -0.621076 15 1 0 -0.380934 2.695217 -0.102996 16 1 0 -1.022891 1.646005 -1.421204 17 16 0 -1.899591 0.056618 0.371991 18 8 0 -3.193303 0.195429 -0.206273 19 8 0 -1.504856 -0.193983 1.715055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351335 0.000000 3 C 2.458113 1.463600 0.000000 4 C 2.860699 2.512787 1.473480 0.000000 5 C 2.438662 2.833757 2.513797 1.464877 0.000000 6 C 1.454748 2.438972 2.861061 2.458599 1.351005 7 H 1.089704 2.136396 3.459779 3.948725 3.396936 8 H 2.134313 1.090283 2.184477 3.485477 3.923505 9 H 3.442566 3.924113 3.487248 2.185442 1.090460 10 H 2.184091 3.397485 3.949404 3.460446 2.136071 11 C 3.682630 2.462087 1.360309 2.457254 3.750062 12 H 4.041437 2.720039 2.143767 3.447386 4.615715 13 H 4.612854 3.451102 2.170109 2.816271 4.256547 14 C 4.211923 3.757214 2.453846 1.356588 2.460603 15 H 4.868888 4.634239 3.444081 2.142774 2.724062 16 H 4.913056 4.212598 2.774902 2.151504 3.447474 17 S 4.819318 4.028148 2.875691 2.889950 3.993160 18 O 6.124528 5.201131 3.948210 4.004835 5.240402 19 O 4.635387 4.129930 3.364652 3.300937 3.948191 6 7 8 9 10 6 C 0.000000 7 H 2.184023 0.000000 8 H 3.442200 2.495098 0.000000 9 H 2.134818 4.309799 5.013719 0.000000 10 H 1.089701 2.462891 4.309728 2.495819 0.000000 11 C 4.202265 4.587070 2.684171 4.619440 5.287809 12 H 4.842776 4.772266 2.508632 5.554811 5.898540 13 H 4.946142 5.565876 3.699702 4.966667 6.031026 14 C 3.687548 5.300305 4.628210 2.673576 4.590991 15 H 4.059543 5.932000 5.576779 2.491793 4.789527 16 H 4.597262 5.995200 4.914242 3.713453 5.556217 17 S 4.797399 5.789538 4.546034 4.475424 5.748430 18 O 6.135968 7.100668 5.584605 5.635955 7.108753 19 O 4.542656 5.489991 4.696721 4.388421 5.340926 11 12 13 14 15 11 C 0.000000 12 H 1.084345 0.000000 13 H 1.085441 1.788915 0.000000 14 C 2.841455 3.908575 2.702963 0.000000 15 H 3.892136 4.941292 3.714665 1.083006 0.000000 16 H 2.681730 3.711049 2.139019 1.080681 1.802949 17 S 2.425891 3.002025 2.442606 2.528218 3.081255 18 O 3.120443 3.543804 2.672857 3.306191 3.764177 19 O 3.303806 3.724424 3.664691 3.266376 3.593881 16 17 18 19 16 H 0.000000 17 S 2.551529 0.000000 18 O 2.879395 1.423851 0.000000 19 O 3.667964 1.422124 2.587276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.873880 -0.710923 0.521318 2 6 0 1.850232 -1.431636 0.012568 3 6 0 0.690218 -0.787156 -0.604795 4 6 0 0.705395 0.681703 -0.720401 5 6 0 1.831156 1.399086 -0.117167 6 6 0 2.856670 0.742756 0.468295 7 1 0 3.742594 -1.188445 0.973826 8 1 0 1.860472 -2.521827 0.022392 9 1 0 1.810787 2.487596 -0.179090 10 1 0 3.700481 1.273227 0.908786 11 6 0 -0.450191 -1.482149 -0.863429 12 1 0 -0.582042 -2.511700 -0.549672 13 1 0 -1.186672 -1.204667 -1.610947 14 6 0 -0.388188 1.341140 -1.178168 15 1 0 -0.528082 2.405439 -1.034644 16 1 0 -1.092806 0.915499 -1.878321 17 16 0 -1.886321 0.027920 0.378411 18 8 0 -3.180928 -0.129000 -0.193185 19 8 0 -1.488902 0.301655 1.716156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9640979 0.6767293 0.6341783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6151261196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995317 -0.094040 0.001576 0.022336 Ang= -11.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.324214438183E-02 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066673 0.000578891 -0.000625283 2 6 0.000561214 -0.000134500 0.000953147 3 6 -0.001141845 -0.000944536 0.002362571 4 6 -0.000918425 -0.000993083 0.002532746 5 6 0.000607140 -0.000444887 -0.000163046 6 6 -0.000212489 -0.000228425 -0.000391721 7 1 -0.000103104 0.000109582 0.000106848 8 1 -0.000466431 -0.000035953 0.000681222 9 1 -0.000176370 -0.000247976 0.000095689 10 1 -0.000101947 -0.000126319 -0.000008621 11 6 0.004391419 -0.004987678 -0.010126953 12 1 0.001274806 -0.000128291 -0.000419387 13 1 -0.000457072 0.000662040 0.000523323 14 6 0.002250594 0.005598926 -0.002163592 15 1 0.001223083 0.000719721 -0.001674277 16 1 -0.002770458 0.000286701 0.000020862 17 16 -0.005390079 0.000783610 0.010324390 18 8 0.002287658 0.000067412 0.000204679 19 8 -0.000791021 -0.000535233 -0.002232597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010324390 RMS 0.002548631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005388043 RMS 0.001164807 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00432 0.00337 0.00589 0.00632 0.00802 Eigenvalues --- 0.00949 0.01047 0.01371 0.01407 0.01547 Eigenvalues --- 0.01942 0.02016 0.02233 0.02282 0.02482 Eigenvalues --- 0.02733 0.02933 0.03010 0.03036 0.03729 Eigenvalues --- 0.03832 0.06600 0.07442 0.09168 0.10051 Eigenvalues --- 0.10410 0.10924 0.11076 0.11109 0.13531 Eigenvalues --- 0.14661 0.14726 0.16165 0.23416 0.24793 Eigenvalues --- 0.25964 0.26185 0.27173 0.27456 0.27620 Eigenvalues --- 0.27954 0.30841 0.38427 0.38530 0.41737 Eigenvalues --- 0.50500 0.53770 0.63991 0.65723 0.68012 Eigenvalues --- 0.72076 Eigenvectors required to have negative eigenvalues: R15 R19 D21 D28 D30 1 0.45858 0.32106 -0.30531 0.29783 0.22645 D40 D18 D37 D14 D26 1 0.22199 -0.19899 0.19791 -0.18431 0.17316 RFO step: Lambda0=5.881668628D-03 Lambda=-4.34712712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.09716112 RMS(Int)= 0.00648263 Iteration 2 RMS(Cart)= 0.00655853 RMS(Int)= 0.00160398 Iteration 3 RMS(Cart)= 0.00006596 RMS(Int)= 0.00160308 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00160308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55365 -0.00059 0.00000 0.00202 0.00239 2.55605 R2 2.74907 -0.00072 0.00000 -0.00549 -0.00493 2.74414 R3 2.05924 -0.00012 0.00000 0.00003 0.00003 2.05927 R4 2.76580 0.00019 0.00000 -0.00415 -0.00432 2.76148 R5 2.06034 -0.00018 0.00000 0.00017 0.00017 2.06051 R6 2.78447 0.00215 0.00000 -0.00680 -0.00851 2.77596 R7 2.57061 0.00022 0.00000 0.01146 0.01170 2.58231 R8 2.76822 -0.00008 0.00000 -0.00296 -0.00331 2.76491 R9 2.56358 0.00219 0.00000 0.01100 0.00960 2.57318 R10 2.55303 -0.00042 0.00000 0.00191 0.00211 2.55514 R11 2.06067 -0.00021 0.00000 -0.00059 -0.00059 2.06008 R12 2.05924 -0.00012 0.00000 -0.00015 -0.00015 2.05909 R13 2.04911 -0.00008 0.00000 0.00093 0.00093 2.05004 R14 2.05119 0.00013 0.00000 -0.00061 0.00127 2.05246 R15 4.58427 0.00539 0.00000 -0.13596 -0.13544 4.44883 R16 4.61586 0.00267 0.00000 0.05682 0.05632 4.67218 R17 2.04659 -0.00026 0.00000 0.00031 0.00031 2.04689 R18 2.04219 0.00093 0.00000 0.00677 0.00622 2.04841 R19 4.82169 0.00335 0.00000 -0.14122 -0.14047 4.68122 R20 2.69069 -0.00216 0.00000 -0.00189 -0.00189 2.68879 R21 2.68742 -0.00223 0.00000 -0.00300 -0.00300 2.68443 A1 2.10628 0.00023 0.00000 -0.00050 -0.00086 2.10542 A2 2.12529 -0.00002 0.00000 -0.00128 -0.00111 2.12418 A3 2.05156 -0.00020 0.00000 0.00183 0.00200 2.05356 A4 2.12273 0.00013 0.00000 0.00148 0.00039 2.12312 A5 2.12091 0.00004 0.00000 -0.00238 -0.00185 2.11906 A6 2.03929 -0.00017 0.00000 0.00106 0.00159 2.04089 A7 2.05318 -0.00029 0.00000 0.00366 0.00191 2.05508 A8 2.11727 -0.00041 0.00000 -0.00722 -0.00584 2.11143 A9 2.09789 0.00085 0.00000 -0.00262 -0.00293 2.09496 A10 2.05307 -0.00063 0.00000 0.00187 0.00104 2.05411 A11 2.09757 0.00119 0.00000 0.00472 0.00300 2.10057 A12 2.11813 -0.00041 0.00000 -0.00760 -0.00509 2.11304 A13 2.12221 0.00031 0.00000 0.00230 0.00082 2.12303 A14 2.03880 -0.00022 0.00000 0.00013 0.00082 2.03963 A15 2.12202 -0.00009 0.00000 -0.00267 -0.00198 2.12004 A16 2.10624 0.00029 0.00000 -0.00080 -0.00135 2.10489 A17 2.05167 -0.00023 0.00000 0.00140 0.00166 2.05333 A18 2.12524 -0.00006 0.00000 -0.00066 -0.00039 2.12485 A19 2.13177 0.00021 0.00000 -0.01349 -0.01492 2.11686 A20 2.17627 -0.00028 0.00000 -0.00965 -0.01042 2.16585 A21 1.65183 -0.00142 0.00000 -0.01050 -0.01051 1.64131 A22 1.93852 0.00057 0.00000 0.01257 0.01378 1.95229 A23 1.95079 0.00087 0.00000 -0.03707 -0.03752 1.91328 A24 2.13781 0.00028 0.00000 -0.01129 -0.01044 2.12737 A25 2.15648 -0.00024 0.00000 0.01638 0.01433 2.17081 A26 1.97001 0.00021 0.00000 -0.01108 -0.01031 1.95970 A27 1.33538 0.00152 0.00000 -0.00314 -0.00260 1.33278 A28 1.13698 0.00053 0.00000 0.05346 0.05353 1.19051 A29 1.83813 -0.00037 0.00000 0.03422 0.03254 1.87067 A30 2.02185 -0.00037 0.00000 -0.07698 -0.07604 1.94582 A31 0.88423 0.00058 0.00000 0.03861 0.04040 0.92463 A32 1.44836 -0.00012 0.00000 0.02206 0.02158 1.46995 A33 2.47060 -0.00070 0.00000 -0.06788 -0.07775 2.39285 A34 1.53683 -0.00075 0.00000 -0.05366 -0.05665 1.48018 A35 2.31600 0.00065 0.00000 0.14783 0.15173 2.46772 A36 2.28224 0.00036 0.00000 -0.03945 -0.04605 2.23619 D1 -0.00249 -0.00008 0.00000 -0.00620 -0.00619 -0.00868 D2 3.11432 -0.00003 0.00000 0.00168 0.00167 3.11599 D3 -3.13231 -0.00006 0.00000 -0.01033 -0.01036 3.14051 D4 -0.01551 -0.00002 0.00000 -0.00246 -0.00250 -0.01800 D5 -0.02595 0.00009 0.00000 0.04682 0.04676 0.02081 D6 3.12396 0.00005 0.00000 0.05452 0.05443 -3.10479 D7 3.10436 0.00008 0.00000 0.05076 0.05074 -3.12808 D8 -0.02891 0.00004 0.00000 0.05846 0.05841 0.02950 D9 0.05609 -0.00022 0.00000 -0.07774 -0.07785 -0.02176 D10 -2.90150 -0.00120 0.00000 -0.03962 -0.03955 -2.94105 D11 -3.06182 -0.00027 0.00000 -0.08522 -0.08533 3.13603 D12 0.26377 -0.00125 0.00000 -0.04709 -0.04703 0.21674 D13 -0.08062 0.00049 0.00000 0.12034 0.12033 0.03970 D14 -3.04308 -0.00035 0.00000 0.12735 0.12723 -2.91585 D15 2.87910 0.00133 0.00000 0.08214 0.08207 2.96117 D16 -0.08335 0.00049 0.00000 0.08915 0.08897 0.00562 D17 0.09371 -0.00027 0.00000 -0.00406 -0.00418 0.08953 D18 -2.73442 -0.00247 0.00000 0.03799 0.03794 -2.69648 D19 2.17720 -0.00016 0.00000 -0.06495 -0.06475 2.11245 D20 -2.85923 -0.00116 0.00000 0.03440 0.03450 -2.82473 D21 0.59583 -0.00336 0.00000 0.07645 0.07662 0.67245 D22 -0.77574 -0.00105 0.00000 -0.02649 -0.02607 -0.80181 D23 0.05611 -0.00046 0.00000 -0.08551 -0.08542 -0.02931 D24 -3.10416 -0.00029 0.00000 -0.10001 -0.09995 3.07907 D25 3.01634 0.00057 0.00000 -0.09126 -0.09149 2.92484 D26 -0.14394 0.00073 0.00000 -0.10576 -0.10602 -0.24996 D27 2.84765 0.00151 0.00000 -0.04202 -0.04226 2.80539 D28 -0.51643 0.00301 0.00000 -0.07822 -0.07830 -0.59473 D29 -0.10801 0.00065 0.00000 -0.03579 -0.03580 -0.14381 D30 2.81109 0.00215 0.00000 -0.07198 -0.07184 2.73926 D31 -0.00252 0.00015 0.00000 0.00174 0.00163 -0.00089 D32 3.13039 0.00019 0.00000 -0.00628 -0.00635 3.12405 D33 -3.12455 -0.00001 0.00000 0.01691 0.01680 -3.10774 D34 0.00837 0.00003 0.00000 0.00889 0.00882 0.01719 D35 1.30649 0.00020 0.00000 0.00925 0.00837 1.31486 D36 2.71084 -0.00029 0.00000 -0.05153 -0.05274 2.65809 D37 -0.91535 -0.00075 0.00000 -0.18812 -0.18416 -1.09951 D38 -2.75336 0.00000 0.00000 -0.02731 -0.02801 -2.78137 D39 -1.34902 -0.00049 0.00000 -0.08809 -0.08912 -1.43814 D40 1.30798 -0.00095 0.00000 -0.22468 -0.22054 1.08744 D41 1.46209 -0.00319 0.00000 0.00787 0.00729 1.46938 D42 -1.88292 -0.00181 0.00000 -0.02564 -0.02609 -1.90901 D43 -1.67616 0.00029 0.00000 0.02755 0.02570 -1.65046 D44 -2.11876 0.00093 0.00000 0.04801 0.04644 -2.07232 D45 2.72415 0.00042 0.00000 -0.02751 -0.02595 2.69820 D46 0.12286 0.00005 0.00000 -0.07285 -0.07056 0.05230 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.566459 0.001800 NO RMS Displacement 0.097683 0.001200 NO Predicted change in Energy= 9.233021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777233 -0.969685 0.245818 2 6 0 1.705617 -1.399408 -0.458814 3 6 0 0.634163 -0.488746 -0.856454 4 6 0 0.741305 0.916184 -0.441022 5 6 0 1.938418 1.317146 0.298495 6 6 0 2.902614 0.426783 0.623784 7 1 0 3.576297 -1.648103 0.543708 8 1 0 1.610018 -2.440160 -0.769642 9 1 0 2.032453 2.374260 0.547664 10 1 0 3.802330 0.726540 1.160378 11 6 0 -0.543894 -0.965510 -1.358654 12 1 0 -0.749115 -2.029968 -1.399684 13 1 0 -1.196550 -0.402109 -2.019156 14 6 0 -0.330941 1.748769 -0.547014 15 1 0 -0.394761 2.673715 0.013036 16 1 0 -1.073576 1.693120 -1.334661 17 16 0 -1.856027 0.028328 0.324478 18 8 0 -3.142792 0.269150 -0.232960 19 8 0 -1.539663 -0.493740 1.607166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352601 0.000000 3 C 2.457449 1.461313 0.000000 4 C 2.858891 2.508422 1.468976 0.000000 5 C 2.436387 2.829731 2.509229 1.463125 0.000000 6 C 1.452137 2.437169 2.859225 2.458573 1.352121 7 H 1.089721 2.136901 3.458427 3.947461 3.396392 8 H 2.134443 1.090376 2.183540 3.482485 3.919963 9 H 3.439154 3.919233 3.481891 2.184158 1.090146 10 H 2.182756 3.396711 3.947380 3.459815 2.136779 11 C 3.688392 2.461357 1.366502 2.456534 3.757464 12 H 4.033238 2.703433 2.141010 3.438052 4.616256 13 H 4.609035 3.442650 2.170459 2.825541 4.260911 14 C 4.204679 3.750515 2.456349 1.361669 2.459913 15 H 4.836332 4.607012 3.437420 2.141432 2.713945 16 H 4.941374 4.249087 2.811688 2.167028 3.446834 17 S 4.740181 3.916284 2.804106 2.849633 4.007435 18 O 6.067178 5.132462 3.902376 3.943115 5.215308 19 O 4.551415 3.952258 3.285569 3.374281 4.133881 6 7 8 9 10 6 C 0.000000 7 H 2.182983 0.000000 8 H 3.439739 2.493692 0.000000 9 H 2.134395 4.308466 5.009230 0.000000 10 H 1.089622 2.463798 4.308039 2.494567 0.000000 11 C 4.212714 4.589215 2.675980 4.628788 5.300776 12 H 4.844087 4.757288 2.476029 5.561161 5.904906 13 H 4.947255 5.558853 3.686700 4.972247 6.030927 14 C 3.684330 5.291023 4.622122 2.678654 4.587381 15 H 4.036633 5.893135 5.548283 2.503372 4.766913 16 H 4.609685 6.026057 4.960335 3.695201 5.561830 17 S 4.784664 5.689343 4.393632 4.546810 5.762224 18 O 6.107847 7.030309 5.497053 5.641279 7.098262 19 O 4.642007 5.351312 4.399802 4.701912 5.497780 11 12 13 14 15 11 C 0.000000 12 H 1.084837 0.000000 13 H 1.086113 1.798296 0.000000 14 C 2.841024 3.896251 2.746408 0.000000 15 H 3.892009 4.924021 3.772713 1.083168 0.000000 16 H 2.710986 3.737765 2.207632 1.083970 1.799623 17 S 2.354217 2.904234 2.472409 2.458720 3.038152 18 O 3.089635 3.518079 2.725609 3.192869 3.659798 19 O 3.163892 3.467868 3.643670 3.336217 3.726234 16 17 18 19 16 H 0.000000 17 S 2.477196 0.000000 18 O 2.742825 1.422849 0.000000 19 O 3.695123 1.420538 2.556968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.825474 -0.824688 0.412581 2 6 0 1.769841 -1.418762 -0.189288 3 6 0 0.658840 -0.640121 -0.732272 4 6 0 0.708111 0.820086 -0.579766 5 6 0 1.890509 1.397376 0.060083 6 6 0 2.893154 0.621147 0.529555 7 1 0 3.654007 -1.404416 0.818710 8 1 0 1.717113 -2.501687 -0.305095 9 1 0 1.940695 2.485113 0.112311 10 1 0 3.781790 1.049967 0.991851 11 6 0 -0.500203 -1.248001 -1.125247 12 1 0 -0.660201 -2.309699 -0.970106 13 1 0 -1.179248 -0.841150 -1.868894 14 6 0 -0.399017 1.574958 -0.821793 15 1 0 -0.499492 2.582844 -0.437966 16 1 0 -1.142246 1.346805 -1.577140 17 16 0 -1.845592 -0.019536 0.365774 18 8 0 -3.143987 0.063136 -0.210276 19 8 0 -1.501415 -0.286530 1.717878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9899414 0.6882330 0.6418456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6491994269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994428 -0.105161 -0.001575 0.007237 Ang= -12.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.452253450044E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404923 0.001042183 0.000173856 2 6 -0.000226168 0.000418240 -0.000186583 3 6 0.001294203 0.001851264 0.004731392 4 6 0.003439926 -0.003880865 0.001419221 5 6 -0.000348820 -0.000165583 -0.000808903 6 6 0.000414331 -0.001002037 -0.000838814 7 1 0.000062172 0.000139422 -0.000165854 8 1 -0.000256314 0.000040019 0.000338912 9 1 -0.000566734 -0.000226258 0.000794303 10 1 -0.000207253 -0.000138918 0.000269557 11 6 -0.000481870 -0.003087575 -0.006048852 12 1 0.000552409 -0.000240923 -0.001325511 13 1 -0.000482938 0.000467220 0.000345790 14 6 -0.002789799 0.003580497 -0.001407018 15 1 0.001177706 0.001214314 -0.001499819 16 1 -0.000564583 0.000453806 -0.000244277 17 16 -0.001590393 -0.001200277 0.004182005 18 8 -0.001865673 0.001252183 -0.002455221 19 8 0.002034874 -0.000516712 0.002725817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048852 RMS 0.001795163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970065 RMS 0.000968574 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00733 0.00383 0.00623 0.00739 0.00841 Eigenvalues --- 0.00994 0.01082 0.01380 0.01484 0.01558 Eigenvalues --- 0.01947 0.02016 0.02234 0.02288 0.02520 Eigenvalues --- 0.02736 0.02940 0.03011 0.03036 0.03733 Eigenvalues --- 0.03865 0.06605 0.07473 0.09158 0.10068 Eigenvalues --- 0.10410 0.10924 0.11076 0.11106 0.13512 Eigenvalues --- 0.14663 0.14747 0.16152 0.23403 0.24833 Eigenvalues --- 0.25971 0.26185 0.27174 0.27456 0.27619 Eigenvalues --- 0.27954 0.30921 0.38460 0.38532 0.41774 Eigenvalues --- 0.50501 0.53895 0.63989 0.65738 0.68090 Eigenvalues --- 0.72094 Eigenvectors required to have negative eigenvalues: R15 D28 R19 D21 D30 1 -0.47934 -0.32632 -0.32178 0.31089 -0.25577 D18 D41 D40 D14 D26 1 0.21509 0.17936 -0.17630 0.17314 -0.15423 RFO step: Lambda0=2.655683355D-03 Lambda=-8.57692670D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.07209836 RMS(Int)= 0.00252118 Iteration 2 RMS(Cart)= 0.00267609 RMS(Int)= 0.00100882 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00100881 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55605 0.00011 0.00000 0.00657 0.00676 2.56281 R2 2.74414 -0.00126 0.00000 -0.00864 -0.00819 2.73595 R3 2.05927 -0.00009 0.00000 -0.00010 -0.00010 2.05918 R4 2.76148 -0.00040 0.00000 -0.01137 -0.01162 2.74986 R5 2.06051 -0.00011 0.00000 -0.00022 -0.00022 2.06029 R6 2.77596 -0.00105 0.00000 -0.02640 -0.02814 2.74782 R7 2.58231 0.00334 0.00000 0.02615 0.02617 2.60849 R8 2.76491 -0.00071 0.00000 -0.01168 -0.01185 2.75306 R9 2.57318 0.00397 0.00000 0.02186 0.02058 2.59376 R10 2.55514 0.00011 0.00000 0.00611 0.00639 2.56153 R11 2.06008 -0.00009 0.00000 -0.00055 -0.00055 2.05953 R12 2.05909 -0.00008 0.00000 -0.00010 -0.00010 2.05899 R13 2.05004 0.00018 0.00000 0.00213 0.00213 2.05217 R14 2.05246 -0.00020 0.00000 0.00251 0.00385 2.05630 R15 4.44883 0.00259 0.00000 -0.19793 -0.19687 4.25196 R16 4.67218 0.00139 0.00000 0.02161 0.02120 4.69338 R17 2.04689 0.00019 0.00000 0.00300 0.00300 2.04989 R18 2.04841 -0.00007 0.00000 0.00116 0.00103 2.04944 R19 4.68122 0.00202 0.00000 -0.15062 -0.15024 4.53098 R20 2.68879 0.00286 0.00000 0.01238 0.01238 2.70117 R21 2.68443 0.00310 0.00000 0.01213 0.01213 2.69656 A1 2.10542 -0.00011 0.00000 -0.00124 -0.00161 2.10382 A2 2.12418 0.00012 0.00000 -0.00230 -0.00217 2.12201 A3 2.05356 -0.00001 0.00000 0.00364 0.00377 2.05733 A4 2.12312 0.00018 0.00000 -0.00450 -0.00553 2.11759 A5 2.11906 -0.00001 0.00000 -0.00084 -0.00032 2.11874 A6 2.04089 -0.00017 0.00000 0.00541 0.00592 2.04681 A7 2.05508 -0.00019 0.00000 0.00359 0.00286 2.05795 A8 2.11143 -0.00017 0.00000 0.00538 0.00683 2.11826 A9 2.09496 0.00054 0.00000 -0.01330 -0.01428 2.08068 A10 2.05411 0.00016 0.00000 0.00660 0.00640 2.06050 A11 2.10057 0.00000 0.00000 -0.01778 -0.02023 2.08034 A12 2.11304 -0.00006 0.00000 0.00863 0.01123 2.12427 A13 2.12303 0.00010 0.00000 -0.00541 -0.00630 2.11673 A14 2.03963 -0.00015 0.00000 0.00472 0.00515 2.04478 A15 2.12004 0.00006 0.00000 0.00052 0.00094 2.12098 A16 2.10489 -0.00012 0.00000 -0.00184 -0.00209 2.10280 A17 2.05333 0.00001 0.00000 0.00368 0.00379 2.05713 A18 2.12485 0.00012 0.00000 -0.00174 -0.00163 2.12322 A19 2.11686 0.00009 0.00000 -0.01689 -0.01779 2.09907 A20 2.16585 -0.00009 0.00000 -0.01060 -0.01238 2.15347 A21 1.64131 -0.00129 0.00000 -0.01418 -0.01420 1.62711 A22 1.95229 0.00023 0.00000 0.00174 0.00064 1.95294 A23 1.91328 0.00115 0.00000 -0.00491 -0.00567 1.90761 A24 2.12737 -0.00018 0.00000 -0.01796 -0.01871 2.10865 A25 2.17081 0.00033 0.00000 0.00170 -0.00265 2.16816 A26 1.95970 -0.00015 0.00000 -0.00825 -0.00923 1.95047 A27 1.33278 0.00024 0.00000 -0.07020 -0.06945 1.26334 A28 1.19051 0.00017 0.00000 0.05313 0.05311 1.24362 A29 1.87067 -0.00074 0.00000 0.01799 0.01741 1.88808 A30 1.94582 -0.00003 0.00000 -0.03006 -0.03101 1.91481 A31 0.92463 0.00012 0.00000 0.03682 0.03808 0.96271 A32 1.46995 -0.00064 0.00000 0.00771 0.00939 1.47934 A33 2.39285 -0.00017 0.00000 -0.03097 -0.03546 2.35738 A34 1.48018 -0.00116 0.00000 -0.05945 -0.06057 1.41961 A35 2.46772 -0.00059 0.00000 0.07933 0.08066 2.54838 A36 2.23619 0.00156 0.00000 -0.01989 -0.01951 2.21668 D1 -0.00868 0.00005 0.00000 0.02058 0.02054 0.01186 D2 3.11599 0.00005 0.00000 0.02602 0.02625 -3.14095 D3 3.14051 0.00001 0.00000 0.00565 0.00544 -3.13723 D4 -0.01800 0.00001 0.00000 0.01109 0.01115 -0.00685 D5 0.02081 -0.00014 0.00000 0.03263 0.03231 0.05312 D6 -3.10479 -0.00030 0.00000 0.02596 0.02572 -3.07907 D7 -3.12808 -0.00009 0.00000 0.04695 0.04683 -3.08125 D8 0.02950 -0.00025 0.00000 0.04028 0.04024 0.06974 D9 -0.02176 0.00014 0.00000 -0.08004 -0.07982 -0.10158 D10 -2.94105 -0.00082 0.00000 -0.05644 -0.05580 -2.99685 D11 3.13603 0.00014 0.00000 -0.08520 -0.08525 3.05078 D12 0.21674 -0.00082 0.00000 -0.06159 -0.06123 0.15551 D13 0.03970 -0.00025 0.00000 0.08687 0.08682 0.12652 D14 -2.91585 -0.00085 0.00000 0.10104 0.10031 -2.81554 D15 2.96117 0.00061 0.00000 0.06595 0.06607 3.02724 D16 0.00562 0.00001 0.00000 0.08012 0.07956 0.08518 D17 0.08953 -0.00032 0.00000 -0.00497 -0.00523 0.08430 D18 -2.69648 -0.00120 0.00000 0.08679 0.08636 -2.61012 D19 2.11245 0.00022 0.00000 -0.02739 -0.02814 2.08431 D20 -2.82473 -0.00120 0.00000 0.01697 0.01689 -2.80784 D21 0.67245 -0.00208 0.00000 0.10874 0.10848 0.78093 D22 -0.80181 -0.00067 0.00000 -0.00544 -0.00602 -0.80783 D23 -0.02931 0.00017 0.00000 -0.03811 -0.03772 -0.06703 D24 3.07907 0.00043 0.00000 -0.04408 -0.04396 3.03512 D25 2.92484 0.00079 0.00000 -0.05535 -0.05510 2.86974 D26 -0.24996 0.00104 0.00000 -0.06131 -0.06134 -0.31130 D27 2.80539 0.00159 0.00000 -0.03154 -0.03174 2.77365 D28 -0.59473 0.00158 0.00000 -0.15593 -0.15570 -0.75043 D29 -0.14381 0.00094 0.00000 -0.01654 -0.01704 -0.16085 D30 2.73926 0.00092 0.00000 -0.14093 -0.14101 2.59825 D31 -0.00089 0.00001 0.00000 -0.02258 -0.02275 -0.02363 D32 3.12405 0.00018 0.00000 -0.01558 -0.01585 3.10820 D33 -3.10774 -0.00025 0.00000 -0.01641 -0.01630 -3.12405 D34 0.01719 -0.00009 0.00000 -0.00941 -0.00941 0.00778 D35 1.31486 0.00039 0.00000 0.01625 0.01668 1.33155 D36 2.65809 -0.00053 0.00000 -0.03915 -0.03835 2.61975 D37 -1.09951 0.00101 0.00000 -0.08230 -0.08135 -1.18086 D38 -2.78137 0.00026 0.00000 -0.01115 -0.01155 -2.79292 D39 -1.43814 -0.00066 0.00000 -0.06654 -0.06658 -1.50472 D40 1.08744 0.00087 0.00000 -0.10970 -0.10958 0.97786 D41 1.46938 -0.00149 0.00000 0.07113 0.07081 1.54020 D42 -1.90901 -0.00151 0.00000 -0.04426 -0.04475 -1.95375 D43 -1.65046 -0.00040 0.00000 -0.01228 -0.01456 -1.66502 D44 -2.07232 -0.00001 0.00000 0.00613 0.00561 -2.06671 D45 2.69820 -0.00008 0.00000 -0.04640 -0.04601 2.65219 D46 0.05230 -0.00010 0.00000 -0.01550 -0.01238 0.03992 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.241527 0.001800 NO RMS Displacement 0.072254 0.001200 NO Predicted change in Energy= 1.139190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769225 -0.960323 0.263685 2 6 0 1.672099 -1.400819 -0.400767 3 6 0 0.629881 -0.482010 -0.833286 4 6 0 0.733802 0.908309 -0.420274 5 6 0 1.949843 1.331650 0.261235 6 6 0 2.925882 0.444913 0.574984 7 1 0 3.554046 -1.644131 0.585932 8 1 0 1.539617 -2.455807 -0.641832 9 1 0 2.056759 2.395356 0.473089 10 1 0 3.850950 0.759683 1.056993 11 6 0 -0.561604 -0.942046 -1.356829 12 1 0 -0.773233 -2.006875 -1.382708 13 1 0 -1.140717 -0.395101 -2.098144 14 6 0 -0.382626 1.705454 -0.465668 15 1 0 -0.443872 2.610414 0.129305 16 1 0 -1.092861 1.714407 -1.285217 17 16 0 -1.791726 0.021449 0.262170 18 8 0 -3.069551 0.352722 -0.286104 19 8 0 -1.532787 -0.620678 1.509902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356178 0.000000 3 C 2.451310 1.455163 0.000000 4 C 2.846494 2.492559 1.454085 0.000000 5 C 2.434036 2.825203 2.495924 1.456855 0.000000 6 C 1.447804 2.435321 2.848514 2.451630 1.355504 7 H 1.089670 2.138808 3.451875 3.934612 3.396199 8 H 2.137374 1.090258 2.181776 3.466367 3.915181 9 H 3.436864 3.914400 3.467251 2.181656 1.089855 10 H 2.181257 3.397090 3.935764 3.452683 2.138828 11 C 3.704164 2.472642 1.380351 2.445205 3.754357 12 H 4.044118 2.703916 2.143783 3.419902 4.611230 13 H 4.602756 3.435766 2.177714 2.833363 4.254398 14 C 4.191955 3.724921 2.438301 1.372557 2.471544 15 H 4.805436 4.565994 3.412127 2.141522 2.717079 16 H 4.946614 4.258155 2.827778 2.175918 3.434540 17 S 4.665422 3.802686 2.705120 2.762344 3.964337 18 O 6.009797 5.056807 3.831707 3.846059 5.143170 19 O 4.491739 3.811898 3.191690 3.346760 4.183236 6 7 8 9 10 6 C 0.000000 7 H 2.181471 0.000000 8 H 3.437520 2.494823 0.000000 9 H 2.137752 4.309531 5.004424 0.000000 10 H 1.089570 2.467462 4.309018 2.497097 0.000000 11 C 4.221152 4.604978 2.686601 4.619814 5.309713 12 H 4.850492 4.767858 2.469760 5.552700 5.915154 13 H 4.938468 5.550238 3.681242 4.962030 6.017072 14 C 3.690277 5.274748 4.587172 2.703299 4.597406 15 H 4.030294 5.856023 5.495041 2.533297 4.767736 16 H 4.606762 6.031146 4.973386 3.670890 5.553262 17 S 4.746894 5.608588 4.248749 4.526672 5.746001 18 O 6.057655 6.972798 5.409141 5.570258 7.061364 19 O 4.678598 5.270393 4.175802 4.801695 5.576302 11 12 13 14 15 11 C 0.000000 12 H 1.085963 0.000000 13 H 1.088149 1.801307 0.000000 14 C 2.799189 3.843816 2.766227 0.000000 15 H 3.852588 4.869704 3.805291 1.084756 0.000000 16 H 2.710001 3.736256 2.261231 1.084516 1.795797 17 S 2.250041 2.803043 2.483628 2.313263 2.921832 18 O 3.018721 3.470348 2.750114 3.013585 3.487682 19 O 3.043784 3.296309 3.636289 3.261385 3.678551 16 17 18 19 16 H 0.000000 17 S 2.397691 0.000000 18 O 2.599945 1.429399 0.000000 19 O 3.668630 1.426959 2.556323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.807248 -0.844255 0.347858 2 6 0 1.714810 -1.402726 -0.229990 3 6 0 0.627477 -0.582708 -0.742606 4 6 0 0.684158 0.850326 -0.502680 5 6 0 1.896442 1.398293 0.091062 6 6 0 2.913840 0.593218 0.483678 7 1 0 3.625643 -1.454155 0.729474 8 1 0 1.619773 -2.483363 -0.338870 9 1 0 1.964965 2.483081 0.170571 10 1 0 3.835565 0.998435 0.900073 11 6 0 -0.555430 -1.147008 -1.175810 12 1 0 -0.724546 -2.214280 -1.067895 13 1 0 -1.171763 -0.715975 -1.962201 14 6 0 -0.464154 1.593816 -0.614547 15 1 0 -0.549059 2.561295 -0.131359 16 1 0 -1.191496 1.476820 -1.410451 17 16 0 -1.788507 -0.041017 0.347012 18 8 0 -3.090031 0.173377 -0.203671 19 8 0 -1.477382 -0.517043 1.655757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550121 0.7098918 0.6536282 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7259444488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.036928 -0.004510 0.001747 Ang= -4.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.340428885136E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002634409 0.004747236 0.002615021 2 6 -0.003774658 0.001768525 -0.004132517 3 6 0.014289227 0.006749027 0.009116095 4 6 0.017995772 -0.014635577 0.001206174 5 6 -0.004824548 0.000862961 -0.003388632 6 6 0.002206460 -0.005739642 -0.001070002 7 1 0.000068272 0.000221452 -0.000378469 8 1 0.000181984 0.000235848 -0.000252820 9 1 -0.000602216 -0.000362998 0.001055949 10 1 -0.000403118 -0.000192124 0.000469016 11 6 -0.019236516 -0.000186511 0.005959754 12 1 0.000206907 -0.000374513 -0.001609835 13 1 0.001304284 -0.000256423 -0.001396410 14 6 -0.021792480 0.000996694 0.005530274 15 1 0.000419500 0.000820383 -0.000625223 16 1 0.001288492 0.003399898 -0.004024412 17 16 0.010446977 -0.000429833 -0.010690358 18 8 -0.000022539 -0.000473603 0.001592297 19 8 -0.000386210 0.002849198 0.000024098 ------------------------------------------------------------------- Cartesian Forces: Max 0.021792480 RMS 0.006217990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017020974 RMS 0.002972677 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05033 0.00386 0.00617 0.00799 0.00892 Eigenvalues --- 0.01029 0.01268 0.01384 0.01542 0.01873 Eigenvalues --- 0.01998 0.02147 0.02235 0.02308 0.02626 Eigenvalues --- 0.02758 0.02964 0.03015 0.03040 0.03724 Eigenvalues --- 0.03862 0.06641 0.07397 0.09025 0.10002 Eigenvalues --- 0.10409 0.10925 0.11076 0.11101 0.13372 Eigenvalues --- 0.14662 0.14739 0.16090 0.23287 0.24805 Eigenvalues --- 0.25963 0.26177 0.27155 0.27435 0.27599 Eigenvalues --- 0.27954 0.30832 0.38245 0.38491 0.41731 Eigenvalues --- 0.50501 0.53893 0.63835 0.65724 0.67628 Eigenvalues --- 0.72014 Eigenvectors required to have negative eigenvalues: R15 D28 R19 D30 D21 1 -0.46994 -0.35081 -0.33509 -0.30325 0.28973 A27 D18 D41 A28 D45 1 -0.27663 0.21578 0.21048 0.12100 -0.10368 RFO step: Lambda0=5.515128842D-03 Lambda=-3.47374636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06172388 RMS(Int)= 0.00189859 Iteration 2 RMS(Cart)= 0.00211386 RMS(Int)= 0.00061611 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00061611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56281 0.00231 0.00000 -0.00259 -0.00246 2.56035 R2 2.73595 -0.00500 0.00000 0.00002 0.00023 2.73618 R3 2.05918 -0.00020 0.00000 -0.00034 -0.00034 2.05884 R4 2.74986 -0.00337 0.00000 0.00442 0.00436 2.75422 R5 2.06029 -0.00019 0.00000 -0.00045 -0.00045 2.05984 R6 2.74782 -0.00800 0.00000 0.01168 0.01100 2.75882 R7 2.60849 0.01243 0.00000 -0.00854 -0.00850 2.59998 R8 2.75306 -0.00356 0.00000 0.00297 0.00284 2.75590 R9 2.59376 0.01702 0.00000 0.00008 -0.00044 2.59332 R10 2.56153 0.00256 0.00000 -0.00186 -0.00179 2.55975 R11 2.05953 -0.00021 0.00000 -0.00001 -0.00001 2.05952 R12 2.05899 -0.00019 0.00000 -0.00019 -0.00019 2.05880 R13 2.05217 0.00037 0.00000 -0.00212 -0.00212 2.05005 R14 2.05630 0.00039 0.00000 -0.00523 -0.00456 2.05174 R15 4.25196 -0.00661 0.00000 0.18386 0.18405 4.43601 R16 4.69338 -0.00130 0.00000 0.02496 0.02492 4.71829 R17 2.04989 0.00032 0.00000 -0.00161 -0.00161 2.04828 R18 2.04944 0.00105 0.00000 0.00104 0.00095 2.05039 R19 4.53098 -0.00456 0.00000 0.11639 0.11655 4.64753 R20 2.70117 -0.00070 0.00000 -0.00706 -0.00706 2.69411 R21 2.69656 -0.00133 0.00000 -0.00735 -0.00735 2.68922 A1 2.10382 -0.00104 0.00000 0.00044 0.00036 2.10418 A2 2.12201 0.00057 0.00000 0.00092 0.00096 2.12297 A3 2.05733 0.00046 0.00000 -0.00137 -0.00133 2.05601 A4 2.11759 0.00009 0.00000 0.00309 0.00275 2.12034 A5 2.11874 -0.00004 0.00000 -0.00022 -0.00005 2.11869 A6 2.04681 -0.00005 0.00000 -0.00287 -0.00270 2.04410 A7 2.05795 0.00105 0.00000 -0.00001 -0.00040 2.05755 A8 2.11826 0.00006 0.00000 -0.00513 -0.00464 2.11362 A9 2.08068 -0.00129 0.00000 0.01441 0.01349 2.09417 A10 2.06050 0.00077 0.00000 -0.00262 -0.00271 2.05779 A11 2.08034 -0.00134 0.00000 0.01657 0.01520 2.09554 A12 2.12427 0.00053 0.00000 -0.00868 -0.00757 2.11670 A13 2.11673 0.00019 0.00000 0.00414 0.00365 2.12038 A14 2.04478 -0.00013 0.00000 -0.00234 -0.00212 2.04265 A15 2.12098 -0.00006 0.00000 -0.00143 -0.00121 2.11977 A16 2.10280 -0.00097 0.00000 0.00124 0.00109 2.10388 A17 2.05713 0.00044 0.00000 -0.00131 -0.00124 2.05588 A18 2.12322 0.00053 0.00000 0.00013 0.00019 2.12341 A19 2.09907 -0.00126 0.00000 0.00791 0.00792 2.10698 A20 2.15347 -0.00111 0.00000 0.01094 0.00948 2.16295 A21 1.62711 -0.00308 0.00000 -0.03379 -0.03357 1.59354 A22 1.95294 0.00133 0.00000 0.00448 0.00407 1.95701 A23 1.90761 0.00349 0.00000 0.05452 0.05429 1.96190 A24 2.10865 -0.00069 0.00000 0.00486 0.00538 2.11403 A25 2.16816 0.00093 0.00000 0.00513 0.00362 2.17178 A26 1.95047 -0.00141 0.00000 -0.00017 0.00034 1.95081 A27 1.26334 -0.00787 0.00000 0.00463 0.00435 1.26769 A28 1.24362 0.00343 0.00000 -0.03946 -0.03953 1.20409 A29 1.88808 0.00003 0.00000 -0.01334 -0.01417 1.87391 A30 1.91481 0.00040 0.00000 0.04886 0.04885 1.96365 A31 0.96271 0.00135 0.00000 -0.03636 -0.03450 0.92820 A32 1.47934 0.00058 0.00000 -0.00999 -0.01051 1.46883 A33 2.35738 0.00107 0.00000 0.05359 0.05049 2.40787 A34 1.41961 -0.00164 0.00000 0.00015 -0.00065 1.41896 A35 2.54838 0.00015 0.00000 -0.06311 -0.06243 2.48595 A36 2.21668 -0.00045 0.00000 0.03627 0.03366 2.25034 D1 0.01186 0.00031 0.00000 0.00663 0.00669 0.01855 D2 -3.14095 0.00052 0.00000 0.00655 0.00672 -3.13423 D3 -3.13723 -0.00006 0.00000 0.00552 0.00547 -3.13176 D4 -0.00685 0.00015 0.00000 0.00545 0.00549 -0.00136 D5 0.05312 -0.00054 0.00000 -0.02427 -0.02438 0.02874 D6 -3.07907 -0.00080 0.00000 -0.03111 -0.03123 -3.11031 D7 -3.08125 -0.00018 0.00000 -0.02322 -0.02321 -3.10446 D8 0.06974 -0.00044 0.00000 -0.03006 -0.03007 0.03968 D9 -0.10158 0.00038 0.00000 0.03611 0.03616 -0.06542 D10 -2.99685 0.00135 0.00000 -0.00861 -0.00824 -3.00509 D11 3.05078 0.00017 0.00000 0.03617 0.03612 3.08690 D12 0.15551 0.00114 0.00000 -0.00855 -0.00828 0.14723 D13 0.12652 -0.00104 0.00000 -0.06080 -0.06079 0.06573 D14 -2.81554 -0.00093 0.00000 -0.08846 -0.08896 -2.90450 D15 3.02724 -0.00180 0.00000 -0.01985 -0.01951 3.00774 D16 0.08518 -0.00169 0.00000 -0.04752 -0.04768 0.03751 D17 0.08430 0.00004 0.00000 -0.00686 -0.00692 0.07738 D18 -2.61012 0.00254 0.00000 -0.07168 -0.07186 -2.68198 D19 2.08431 0.00177 0.00000 0.03881 0.03858 2.12289 D20 -2.80784 0.00070 0.00000 -0.05012 -0.05026 -2.85810 D21 0.78093 0.00320 0.00000 -0.11494 -0.11521 0.66572 D22 -0.80783 0.00242 0.00000 -0.00445 -0.00477 -0.81259 D23 -0.06703 0.00102 0.00000 0.04503 0.04519 -0.02183 D24 3.03512 0.00108 0.00000 0.05530 0.05536 3.09048 D25 2.86974 0.00068 0.00000 0.07649 0.07647 2.94621 D26 -0.31130 0.00074 0.00000 0.08675 0.08664 -0.22467 D27 2.77365 -0.00012 0.00000 0.06429 0.06445 2.83810 D28 -0.75043 -0.00429 0.00000 0.09666 0.09688 -0.65356 D29 -0.16085 -0.00002 0.00000 0.03472 0.03462 -0.12624 D30 2.59825 -0.00420 0.00000 0.06708 0.06704 2.66529 D31 -0.02363 -0.00029 0.00000 -0.00240 -0.00253 -0.02616 D32 3.10820 -0.00002 0.00000 0.00470 0.00459 3.11278 D33 -3.12405 -0.00036 0.00000 -0.01310 -0.01313 -3.13718 D34 0.00778 -0.00009 0.00000 -0.00600 -0.00602 0.00176 D35 1.33155 0.00349 0.00000 0.01261 0.01273 1.34428 D36 2.61975 0.00311 0.00000 0.00138 0.00121 2.62096 D37 -1.18086 0.00288 0.00000 0.08961 0.09108 -1.08978 D38 -2.79292 0.00174 0.00000 0.02225 0.02175 -2.77117 D39 -1.50472 0.00136 0.00000 0.01102 0.01023 -1.49449 D40 0.97786 0.00113 0.00000 0.09925 0.10010 1.07796 D41 1.54020 0.00192 0.00000 -0.03978 -0.03989 1.50031 D42 -1.95375 -0.00184 0.00000 -0.00910 -0.00919 -1.96294 D43 -1.66502 -0.00362 0.00000 -0.01427 -0.01422 -1.67925 D44 -2.06671 -0.00165 0.00000 -0.01862 -0.01886 -2.08556 D45 2.65219 -0.00330 0.00000 -0.01164 -0.01128 2.64092 D46 0.03992 0.00205 0.00000 0.02513 0.02580 0.06572 Item Value Threshold Converged? Maximum Force 0.017021 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.259518 0.001800 NO RMS Displacement 0.061984 0.001200 NO Predicted change in Energy= 1.170551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779383 -0.965261 0.240975 2 6 0 1.691723 -1.407099 -0.435393 3 6 0 0.625139 -0.499163 -0.838221 4 6 0 0.720713 0.895716 -0.418095 5 6 0 1.917208 1.310097 0.305440 6 6 0 2.902657 0.430553 0.605647 7 1 0 3.582362 -1.640198 0.535385 8 1 0 1.581793 -2.456015 -0.710779 9 1 0 1.996278 2.364575 0.569259 10 1 0 3.809523 0.742351 1.122681 11 6 0 -0.545945 -0.975028 -1.381438 12 1 0 -0.729201 -2.041701 -1.455629 13 1 0 -1.177808 -0.403707 -2.054609 14 6 0 -0.370060 1.721774 -0.523517 15 1 0 -0.420019 2.656360 0.023200 16 1 0 -1.083309 1.694920 -1.340718 17 16 0 -1.808363 0.033526 0.321375 18 8 0 -3.082760 0.358213 -0.229083 19 8 0 -1.496184 -0.483347 1.609986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.454114 1.457471 0.000000 4 C 2.852320 2.499223 1.459906 0.000000 5 C 2.434082 2.825390 2.500164 1.458360 0.000000 6 C 1.447923 2.434561 2.852405 2.454649 1.354559 7 H 1.089492 2.138050 3.454551 3.940687 3.395563 8 H 2.135978 1.090021 2.181902 3.472927 3.915201 9 H 3.436398 3.915048 3.473041 2.181623 1.089852 10 H 2.180490 3.395999 3.940405 3.455178 2.138007 11 C 3.700016 2.467558 1.375852 2.456040 3.759584 12 H 4.043185 2.702679 2.143561 3.436153 4.619458 13 H 4.609166 3.444252 2.177001 2.823307 4.252773 14 C 4.209940 3.748141 2.453980 1.372323 2.467436 15 H 4.837327 4.602332 3.433908 2.143800 2.711957 16 H 4.949617 4.259453 2.825827 2.178178 3.443984 17 S 4.695897 3.859883 2.747790 2.772438 3.938244 18 O 6.028039 5.094563 3.854173 3.845913 5.117761 19 O 4.515186 3.898672 3.239441 3.305989 4.070568 6 7 8 9 10 6 C 0.000000 7 H 2.180584 0.000000 8 H 3.436558 2.494145 0.000000 9 H 2.136185 4.307553 5.004835 0.000000 10 H 1.089472 2.464358 4.307424 2.495144 0.000000 11 C 4.221020 4.599954 2.677755 4.628289 5.309435 12 H 4.852967 4.766017 2.463158 5.562704 5.915965 13 H 4.941978 5.558435 3.692323 4.962146 6.023462 14 C 3.694987 5.295825 4.615053 2.684568 4.597624 15 H 4.041489 5.894217 5.539165 2.494355 4.770882 16 H 4.612470 6.034174 4.972912 3.685146 5.560173 17 S 4.736258 5.648634 4.330856 4.468839 5.718843 18 O 6.043775 7.000136 5.469000 5.519009 7.034088 19 O 4.603662 5.318336 4.330278 4.625047 5.467204 11 12 13 14 15 11 C 0.000000 12 H 1.084840 0.000000 13 H 1.085735 1.800848 0.000000 14 C 2.835437 3.893785 2.741235 0.000000 15 H 3.895618 4.935008 3.775652 1.083903 0.000000 16 H 2.723792 3.755121 2.218740 1.085018 1.795715 17 S 2.347435 2.937499 2.496813 2.373339 2.982560 18 O 3.088832 3.578161 2.746253 3.050366 3.526374 19 O 3.176999 3.523454 3.679262 3.268417 3.678828 16 17 18 19 16 H 0.000000 17 S 2.459368 0.000000 18 O 2.649590 1.425663 0.000000 19 O 3.690796 1.423071 2.570530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.830690 -0.779263 0.404515 2 6 0 1.764635 -1.407250 -0.147624 3 6 0 0.644689 -0.658926 -0.704357 4 6 0 0.663777 0.795196 -0.575942 5 6 0 1.840435 1.411793 0.025803 6 6 0 2.876930 0.666059 0.477897 7 1 0 3.673279 -1.336019 0.813242 8 1 0 1.712612 -2.494582 -0.203750 9 1 0 1.861238 2.500546 0.070081 10 1 0 3.768638 1.124830 0.903732 11 6 0 -0.501631 -1.297778 -1.117622 12 1 0 -0.624220 -2.365749 -0.971715 13 1 0 -1.170526 -0.909676 -1.879709 14 6 0 -0.473238 1.522319 -0.824456 15 1 0 -0.572114 2.544069 -0.476466 16 1 0 -1.190359 1.291957 -1.605439 17 16 0 -1.805840 -0.035670 0.371194 18 8 0 -3.101112 0.101185 -0.208510 19 8 0 -1.454241 -0.263380 1.731215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0021018 0.7030636 0.6546663 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7814144679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998845 0.047585 0.001047 -0.006622 Ang= 5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.427954293315E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017659 0.000235181 0.000501457 2 6 -0.000235552 0.000145626 -0.000430169 3 6 0.000321895 0.000431918 0.001234750 4 6 0.003257244 -0.001974823 -0.000267627 5 6 -0.000623387 0.000177755 -0.000421680 6 6 0.000381382 -0.000400288 -0.000383028 7 1 0.000144016 0.000050909 -0.000278768 8 1 0.000163390 0.000038101 -0.000237743 9 1 -0.000239372 -0.000106335 0.000532992 10 1 -0.000120524 -0.000041124 0.000270329 11 6 0.000152020 0.000175419 0.000739721 12 1 -0.000536100 0.000272050 -0.000290433 13 1 -0.000356173 0.000162732 0.000343041 14 6 -0.001918535 0.000095021 0.000421505 15 1 0.000109331 0.000366054 -0.000258376 16 1 -0.000120642 0.000302503 -0.000672103 17 16 0.000290678 0.000436477 -0.001701311 18 8 -0.000815121 -0.000691822 0.000441482 19 8 0.000127792 0.000324647 0.000455963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257244 RMS 0.000718621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302590 RMS 0.000390033 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05323 0.00373 0.00605 0.00744 0.01009 Eigenvalues --- 0.01222 0.01295 0.01397 0.01543 0.01914 Eigenvalues --- 0.01986 0.02189 0.02231 0.02305 0.02648 Eigenvalues --- 0.02694 0.02923 0.03036 0.03063 0.03739 Eigenvalues --- 0.03950 0.06750 0.07496 0.09109 0.10132 Eigenvalues --- 0.10409 0.10925 0.11076 0.11105 0.13491 Eigenvalues --- 0.14666 0.14749 0.16189 0.23378 0.24836 Eigenvalues --- 0.25964 0.26187 0.27166 0.27449 0.27615 Eigenvalues --- 0.27955 0.30825 0.38211 0.38516 0.41741 Eigenvalues --- 0.50501 0.53893 0.63949 0.65743 0.67622 Eigenvalues --- 0.72019 Eigenvectors required to have negative eigenvalues: R15 D28 R19 D30 D21 1 -0.46921 -0.35110 -0.33602 -0.30326 0.28991 A27 D18 D41 A28 D14 1 -0.27721 0.21552 0.20480 0.12157 0.11064 RFO step: Lambda0=4.144889507D-06 Lambda=-3.43430083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02331070 RMS(Int)= 0.00054355 Iteration 2 RMS(Cart)= 0.00054418 RMS(Int)= 0.00011353 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 0.00020 0.00000 0.00041 0.00042 2.56077 R2 2.73618 -0.00029 0.00000 0.00058 0.00058 2.73676 R3 2.05884 0.00000 0.00000 0.00014 0.00014 2.05898 R4 2.75422 -0.00020 0.00000 -0.00079 -0.00078 2.75344 R5 2.05984 0.00001 0.00000 -0.00001 -0.00001 2.05984 R6 2.75882 -0.00116 0.00000 -0.00218 -0.00221 2.75661 R7 2.59998 0.00070 0.00000 -0.00140 -0.00139 2.59859 R8 2.75590 -0.00047 0.00000 -0.00206 -0.00207 2.75383 R9 2.59332 0.00230 0.00000 0.00225 0.00222 2.59553 R10 2.55975 0.00029 0.00000 0.00081 0.00081 2.56055 R11 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R12 2.05880 0.00002 0.00000 0.00016 0.00016 2.05896 R13 2.05005 -0.00016 0.00000 -0.00070 -0.00070 2.04935 R14 2.05174 0.00028 0.00000 0.00075 0.00091 2.05265 R15 4.43601 0.00007 0.00000 0.00279 0.00277 4.43878 R16 4.71829 -0.00074 0.00000 -0.01526 -0.01530 4.70300 R17 2.04828 0.00018 0.00000 0.00044 0.00044 2.04872 R18 2.05039 0.00061 0.00000 0.00156 0.00154 2.05193 R19 4.64753 -0.00002 0.00000 -0.00214 -0.00211 4.64542 R20 2.69411 0.00040 0.00000 0.00258 0.00258 2.69669 R21 2.68922 0.00032 0.00000 0.00350 0.00350 2.69271 A1 2.10418 -0.00010 0.00000 0.00053 0.00048 2.10466 A2 2.12297 0.00004 0.00000 -0.00049 -0.00047 2.12250 A3 2.05601 0.00006 0.00000 -0.00008 -0.00006 2.05594 A4 2.12034 -0.00002 0.00000 -0.00220 -0.00225 2.11809 A5 2.11869 -0.00002 0.00000 0.00068 0.00071 2.11940 A6 2.04410 0.00004 0.00000 0.00150 0.00153 2.04563 A7 2.05755 0.00002 0.00000 0.00111 0.00102 2.05857 A8 2.11362 -0.00001 0.00000 0.00518 0.00519 2.11880 A9 2.09417 0.00001 0.00000 -0.00317 -0.00323 2.09095 A10 2.05779 0.00038 0.00000 0.00205 0.00201 2.05980 A11 2.09554 -0.00060 0.00000 -0.00669 -0.00672 2.08882 A12 2.11670 0.00020 0.00000 0.00433 0.00440 2.12110 A13 2.12038 -0.00013 0.00000 -0.00210 -0.00219 2.11819 A14 2.04265 0.00010 0.00000 0.00202 0.00205 2.04470 A15 2.11977 0.00003 0.00000 0.00027 0.00030 2.12008 A16 2.10388 -0.00013 0.00000 0.00054 0.00046 2.10434 A17 2.05588 0.00008 0.00000 0.00004 0.00005 2.05594 A18 2.12341 0.00005 0.00000 -0.00055 -0.00054 2.12288 A19 2.10698 -0.00027 0.00000 0.00353 0.00352 2.11051 A20 2.16295 0.00031 0.00000 0.00253 0.00255 2.16550 A21 1.59354 0.00062 0.00000 0.00652 0.00654 1.60009 A22 1.95701 -0.00005 0.00000 -0.00428 -0.00431 1.95270 A23 1.96190 -0.00011 0.00000 -0.00291 -0.00296 1.95894 A24 2.11403 0.00000 0.00000 -0.00144 -0.00149 2.11254 A25 2.17178 -0.00002 0.00000 -0.00445 -0.00463 2.16715 A26 1.95081 -0.00013 0.00000 -0.00081 -0.00083 1.94998 A27 1.26769 -0.00015 0.00000 -0.00196 -0.00200 1.26568 A28 1.20409 -0.00025 0.00000 -0.00783 -0.00794 1.19615 A29 1.87391 0.00023 0.00000 -0.00648 -0.00698 1.86693 A30 1.96365 0.00012 0.00000 -0.00124 -0.00137 1.96228 A31 0.92820 -0.00027 0.00000 -0.00803 -0.00815 0.92005 A32 1.46883 0.00022 0.00000 0.00526 0.00571 1.47454 A33 2.40787 0.00025 0.00000 0.00277 0.00217 2.41005 A34 1.41896 0.00073 0.00000 0.06010 0.06013 1.47909 A35 2.48595 -0.00021 0.00000 -0.03557 -0.03552 2.45043 A36 2.25034 -0.00046 0.00000 -0.01205 -0.01199 2.23835 D1 0.01855 0.00005 0.00000 0.02270 0.02269 0.04124 D2 -3.13423 0.00000 0.00000 0.02099 0.02096 -3.11327 D3 -3.13176 0.00007 0.00000 0.01676 0.01676 -3.11500 D4 -0.00136 0.00001 0.00000 0.01504 0.01503 0.01367 D5 0.02874 -0.00018 0.00000 -0.00782 -0.00781 0.02093 D6 -3.11031 -0.00028 0.00000 -0.01805 -0.01804 -3.12834 D7 -3.10446 -0.00020 0.00000 -0.00209 -0.00210 -3.10656 D8 0.03968 -0.00029 0.00000 -0.01232 -0.01233 0.02735 D9 -0.06542 0.00026 0.00000 -0.01264 -0.01264 -0.07806 D10 -3.00509 0.00017 0.00000 -0.02970 -0.02976 -3.03485 D11 3.08690 0.00032 0.00000 -0.01099 -0.01098 3.07592 D12 0.14723 0.00023 0.00000 -0.02805 -0.02810 0.11913 D13 0.06573 -0.00044 0.00000 -0.01122 -0.01122 0.05451 D14 -2.90450 -0.00035 0.00000 -0.00969 -0.00972 -2.91422 D15 3.00774 -0.00036 0.00000 0.00665 0.00662 3.01436 D16 0.03751 -0.00027 0.00000 0.00817 0.00812 0.04563 D17 0.07738 0.00017 0.00000 0.01210 0.01209 0.08947 D18 -2.68198 0.00021 0.00000 0.00715 0.00713 -2.67485 D19 2.12289 0.00037 0.00000 0.01418 0.01417 2.13705 D20 -2.85810 0.00007 0.00000 -0.00583 -0.00585 -2.86395 D21 0.66572 0.00012 0.00000 -0.01079 -0.01081 0.65491 D22 -0.81259 0.00028 0.00000 -0.00375 -0.00377 -0.81637 D23 -0.02183 0.00034 0.00000 0.02618 0.02616 0.00433 D24 3.09048 0.00049 0.00000 0.03344 0.03344 3.12392 D25 2.94621 0.00017 0.00000 0.02349 0.02348 2.96969 D26 -0.22467 0.00031 0.00000 0.03075 0.03076 -0.19391 D27 2.83810 0.00034 0.00000 0.01023 0.01026 2.84836 D28 -0.65356 -0.00022 0.00000 -0.01434 -0.01429 -0.66784 D29 -0.12624 0.00041 0.00000 0.01208 0.01211 -0.11413 D30 2.66529 -0.00014 0.00000 -0.01248 -0.01244 2.65285 D31 -0.02616 -0.00003 0.00000 -0.01713 -0.01712 -0.04328 D32 3.11278 0.00006 0.00000 -0.00650 -0.00649 3.10629 D33 -3.13718 -0.00019 0.00000 -0.02474 -0.02474 3.12127 D34 0.00176 -0.00009 0.00000 -0.01411 -0.01411 -0.01235 D35 1.34428 0.00020 0.00000 0.00264 0.00267 1.34695 D36 2.62096 0.00082 0.00000 0.07205 0.07204 2.69300 D37 -1.08978 0.00049 0.00000 0.04267 0.04266 -1.04712 D38 -2.77117 0.00018 0.00000 0.00906 0.00909 -2.76208 D39 -1.49449 0.00080 0.00000 0.07848 0.07845 -1.41603 D40 1.07796 0.00048 0.00000 0.04910 0.04907 1.12703 D41 1.50031 0.00055 0.00000 0.01550 0.01557 1.51588 D42 -1.96294 0.00006 0.00000 -0.00710 -0.00703 -1.96996 D43 -1.67925 0.00015 0.00000 -0.00162 -0.00174 -1.68099 D44 -2.08556 -0.00007 0.00000 -0.00523 -0.00544 -2.09100 D45 2.64092 0.00016 0.00000 0.03188 0.03178 2.67269 D46 0.06572 0.00007 0.00000 -0.00772 -0.00723 0.05850 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.132863 0.001800 NO RMS Displacement 0.023259 0.001200 NO Predicted change in Energy=-1.752399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789945 -0.965605 0.227724 2 6 0 1.690539 -1.410723 -0.427624 3 6 0 0.624235 -0.500619 -0.824766 4 6 0 0.725472 0.893943 -0.409002 5 6 0 1.919256 1.306665 0.317744 6 6 0 2.912595 0.428948 0.598599 7 1 0 3.600919 -1.638341 0.505027 8 1 0 1.572078 -2.461970 -0.690277 9 1 0 1.987967 2.355285 0.606707 10 1 0 3.821323 0.739856 1.113073 11 6 0 -0.545743 -0.965725 -1.377733 12 1 0 -0.740100 -2.029648 -1.457517 13 1 0 -1.172288 -0.388123 -2.051289 14 6 0 -0.366813 1.718753 -0.523429 15 1 0 -0.414793 2.660346 0.011784 16 1 0 -1.067244 1.691650 -1.352704 17 16 0 -1.827155 0.047981 0.309787 18 8 0 -3.122656 0.287905 -0.238410 19 8 0 -1.494408 -0.434012 1.608773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355103 0.000000 3 C 2.452396 1.457058 0.000000 4 C 2.850506 2.498637 1.458737 0.000000 5 C 2.435039 2.827027 2.499737 1.457264 0.000000 6 C 1.448230 2.435353 2.850730 2.452547 1.354987 7 H 1.089565 2.138036 3.453030 3.939049 3.396488 8 H 2.136594 1.090018 2.182520 3.472465 3.916535 9 H 3.437311 3.916775 3.473481 2.181990 1.089874 10 H 2.180867 3.396907 3.938956 3.453223 2.138149 11 C 3.701933 2.470160 1.375116 2.452100 3.756943 12 H 4.053817 2.711412 2.144693 3.434336 4.621115 13 H 4.607242 3.446416 2.178189 2.818207 4.247619 14 C 4.211309 3.746398 2.449202 1.373496 2.470526 15 H 4.844017 4.604249 3.430903 2.144165 2.715483 16 H 4.943345 4.252748 2.818841 2.177324 3.443514 17 S 4.727759 3.878888 2.756354 2.783562 3.952207 18 O 6.061965 5.107641 3.873600 3.899292 5.173785 19 O 4.532722 3.904455 3.227259 3.280663 4.043490 6 7 8 9 10 6 C 0.000000 7 H 2.180879 0.000000 8 H 3.437383 2.494657 0.000000 9 H 2.136768 4.308249 5.006105 0.000000 10 H 1.089557 2.464573 4.308465 2.495439 0.000000 11 C 4.220321 4.603478 2.682631 4.624586 5.308897 12 H 4.859474 4.780078 2.474212 5.561565 5.923231 13 H 4.937184 5.557095 3.699289 4.957665 6.018445 14 C 3.698251 5.298179 4.611462 2.688377 4.601833 15 H 4.049074 5.903215 5.538833 2.494043 4.779728 16 H 4.608809 6.027583 4.965621 3.689717 5.557343 17 S 4.763799 5.687337 4.342208 4.468442 5.747110 18 O 6.094649 7.033462 5.459536 5.577343 7.088697 19 O 4.602916 5.350797 4.336080 4.572882 5.466323 11 12 13 14 15 11 C 0.000000 12 H 1.084468 0.000000 13 H 1.086214 1.798320 0.000000 14 C 2.822813 3.881026 2.724347 0.000000 15 H 3.885396 4.925516 3.758089 1.084137 0.000000 16 H 2.708179 3.737120 2.196477 1.085833 1.796076 17 S 2.348902 2.936255 2.488718 2.370301 2.984631 18 O 3.083849 3.540317 2.747268 3.118210 3.608823 19 O 3.178350 3.537961 3.674496 3.232979 3.645682 16 17 18 19 16 H 0.000000 17 S 2.458249 0.000000 18 O 2.727063 1.427027 0.000000 19 O 3.670321 1.424922 2.566017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.843335 -0.782830 0.407765 2 6 0 1.763053 -1.418506 -0.107220 3 6 0 0.645461 -0.675695 -0.674879 4 6 0 0.675624 0.779915 -0.584324 5 6 0 1.852591 1.404856 0.005436 6 6 0 2.894437 0.663755 0.454119 7 1 0 3.692026 -1.334418 0.811034 8 1 0 1.698733 -2.506478 -0.125111 9 1 0 1.867637 2.493689 0.050630 10 1 0 3.790157 1.127587 0.866041 11 6 0 -0.503202 -1.311349 -1.084100 12 1 0 -0.640817 -2.374355 -0.919326 13 1 0 -1.166534 -0.932158 -1.856154 14 6 0 -0.460530 1.501978 -0.856851 15 1 0 -0.553811 2.536163 -0.545218 16 1 0 -1.166641 1.254009 -1.643586 17 16 0 -1.820573 -0.009871 0.360902 18 8 0 -3.132455 0.035316 -0.198859 19 8 0 -1.449569 -0.170171 1.727307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0228306 0.6973517 0.6492733 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5837784275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.013637 -0.000028 0.001067 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.415578537843E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008965 0.000479504 0.000692143 2 6 -0.000275264 0.000187912 -0.000412317 3 6 0.001153733 0.000603034 0.000598489 4 6 0.001801287 -0.001817869 0.000463520 5 6 -0.000519340 -0.000017214 -0.000028916 6 6 0.000229750 -0.000599337 -0.000154065 7 1 0.000047063 0.000067235 -0.000112898 8 1 0.000260160 0.000158017 -0.000500158 9 1 -0.000010339 -0.000054236 0.000001129 10 1 -0.000120363 -0.000076959 0.000143425 11 6 -0.001780769 -0.000533764 0.001038999 12 1 -0.000243602 0.000050502 -0.000251997 13 1 0.000144162 0.000041409 0.000109388 14 6 -0.002274952 0.001170025 -0.000589552 15 1 -0.000162880 -0.000028257 0.000115239 16 1 0.000035802 0.000310295 -0.000259207 17 16 0.001003780 -0.000890809 -0.000851854 18 8 0.000878328 0.000260164 0.000421887 19 8 -0.000157590 0.000690347 -0.000423256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274952 RMS 0.000687448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104038 RMS 0.000440507 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05359 0.00508 0.00596 0.00711 0.01008 Eigenvalues --- 0.01235 0.01317 0.01431 0.01546 0.01916 Eigenvalues --- 0.01963 0.02220 0.02263 0.02359 0.02557 Eigenvalues --- 0.02820 0.02896 0.03035 0.03061 0.03757 Eigenvalues --- 0.04010 0.06750 0.07520 0.09077 0.10156 Eigenvalues --- 0.10408 0.10925 0.11076 0.11106 0.13486 Eigenvalues --- 0.14664 0.14750 0.16201 0.23382 0.24846 Eigenvalues --- 0.25962 0.26188 0.27164 0.27447 0.27617 Eigenvalues --- 0.27954 0.30806 0.38173 0.38512 0.41738 Eigenvalues --- 0.50503 0.53927 0.63933 0.65739 0.67569 Eigenvalues --- 0.72012 Eigenvectors required to have negative eigenvalues: R15 D28 R19 D30 A27 1 -0.45788 -0.36201 -0.33295 -0.31564 -0.29995 D21 D41 D18 A28 D45 1 0.27108 0.21600 0.21504 0.11785 -0.09757 RFO step: Lambda0=5.789432637D-05 Lambda=-2.34815632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02526987 RMS(Int)= 0.00024437 Iteration 2 RMS(Cart)= 0.00034485 RMS(Int)= 0.00007733 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56077 0.00018 0.00000 -0.00064 -0.00062 2.56015 R2 2.73676 -0.00061 0.00000 -0.00004 0.00000 2.73675 R3 2.05898 -0.00004 0.00000 -0.00008 -0.00008 2.05890 R4 2.75344 -0.00034 0.00000 0.00085 0.00083 2.75427 R5 2.05984 -0.00006 0.00000 -0.00036 -0.00036 2.05948 R6 2.75661 -0.00057 0.00000 0.00337 0.00331 2.75992 R7 2.59859 0.00101 0.00000 -0.00247 -0.00250 2.59610 R8 2.75383 -0.00029 0.00000 0.00039 0.00037 2.75420 R9 2.59553 0.00210 0.00000 0.00089 0.00089 2.59642 R10 2.56055 0.00021 0.00000 -0.00043 -0.00041 2.56014 R11 2.05956 -0.00005 0.00000 -0.00013 -0.00013 2.05943 R12 2.05896 -0.00005 0.00000 -0.00007 -0.00007 2.05889 R13 2.04935 0.00001 0.00000 -0.00102 -0.00102 2.04833 R14 2.05265 -0.00014 0.00000 -0.00083 -0.00081 2.05183 R15 4.43878 -0.00085 0.00000 0.03504 0.03506 4.47384 R16 4.70300 -0.00007 0.00000 0.00071 0.00072 4.70372 R17 2.04872 0.00004 0.00000 0.00026 0.00026 2.04899 R18 2.05193 -0.00035 0.00000 -0.00040 -0.00036 2.05156 R19 4.64542 -0.00038 0.00000 0.02822 0.02820 4.67362 R20 2.69669 -0.00092 0.00000 -0.00242 -0.00242 2.69427 R21 2.69271 -0.00066 0.00000 -0.00153 -0.00153 2.69118 A1 2.10466 -0.00007 0.00000 0.00035 0.00033 2.10499 A2 2.12250 0.00006 0.00000 0.00020 0.00021 2.12271 A3 2.05594 0.00001 0.00000 -0.00053 -0.00052 2.05542 A4 2.11809 0.00001 0.00000 0.00005 -0.00002 2.11807 A5 2.11940 0.00001 0.00000 0.00060 0.00063 2.12003 A6 2.04563 -0.00003 0.00000 -0.00065 -0.00061 2.04502 A7 2.05857 0.00012 0.00000 0.00043 0.00038 2.05895 A8 2.11880 -0.00001 0.00000 0.00079 0.00092 2.11972 A9 2.09095 -0.00015 0.00000 -0.00018 -0.00027 2.09068 A10 2.05980 -0.00005 0.00000 -0.00084 -0.00091 2.05889 A11 2.08882 0.00006 0.00000 0.00145 0.00140 2.09022 A12 2.12110 -0.00003 0.00000 -0.00078 -0.00065 2.12044 A13 2.11819 0.00006 0.00000 0.00040 0.00032 2.11851 A14 2.04470 -0.00003 0.00000 0.00003 0.00006 2.04477 A15 2.12008 -0.00003 0.00000 -0.00036 -0.00032 2.11976 A16 2.10434 -0.00006 0.00000 0.00061 0.00059 2.10494 A17 2.05594 0.00000 0.00000 -0.00050 -0.00049 2.05544 A18 2.12288 0.00005 0.00000 -0.00012 -0.00011 2.12277 A19 2.11051 0.00015 0.00000 0.00727 0.00731 2.11782 A20 2.16550 -0.00027 0.00000 0.00093 0.00080 2.16630 A21 1.60009 -0.00103 0.00000 -0.01281 -0.01282 1.58727 A22 1.95270 0.00016 0.00000 -0.00291 -0.00296 1.94974 A23 1.95894 0.00060 0.00000 0.01407 0.01407 1.97301 A24 2.11254 -0.00003 0.00000 0.00061 0.00063 2.11316 A25 2.16715 0.00037 0.00000 0.00133 0.00131 2.16847 A26 1.94998 -0.00029 0.00000 -0.00181 -0.00180 1.94818 A27 1.26568 -0.00157 0.00000 -0.02442 -0.02447 1.24121 A28 1.19615 0.00072 0.00000 -0.00550 -0.00551 1.19063 A29 1.86693 0.00003 0.00000 0.01000 0.00979 1.87672 A30 1.96228 0.00018 0.00000 0.01225 0.01220 1.97448 A31 0.92005 0.00033 0.00000 -0.00571 -0.00559 0.91446 A32 1.47454 0.00010 0.00000 0.00675 0.00660 1.48114 A33 2.41005 0.00020 0.00000 0.01184 0.01167 2.42171 A34 1.47909 -0.00075 0.00000 -0.01296 -0.01296 1.46613 A35 2.45043 0.00010 0.00000 -0.00799 -0.00809 2.44233 A36 2.23835 0.00008 0.00000 0.00464 0.00411 2.24246 D1 0.04124 -0.00013 0.00000 0.00417 0.00417 0.04541 D2 -3.11327 -0.00008 0.00000 0.00425 0.00425 -3.10902 D3 -3.11500 -0.00007 0.00000 0.00600 0.00599 -3.10901 D4 0.01367 -0.00002 0.00000 0.00607 0.00607 0.01974 D5 0.02093 -0.00015 0.00000 -0.01107 -0.01108 0.00985 D6 -3.12834 -0.00009 0.00000 -0.01287 -0.01289 -3.14123 D7 -3.10656 -0.00020 0.00000 -0.01283 -0.01283 -3.11940 D8 0.02735 -0.00014 0.00000 -0.01463 -0.01464 0.01271 D9 -0.07806 0.00040 0.00000 0.01504 0.01505 -0.06302 D10 -3.03485 0.00065 0.00000 0.00863 0.00865 -3.02620 D11 3.07592 0.00035 0.00000 0.01496 0.01496 3.09088 D12 0.11913 0.00060 0.00000 0.00856 0.00856 0.12770 D13 0.05451 -0.00042 0.00000 -0.02703 -0.02703 0.02748 D14 -2.91422 -0.00036 0.00000 -0.02587 -0.02589 -2.94010 D15 3.01436 -0.00065 0.00000 -0.02063 -0.02062 2.99374 D16 0.04563 -0.00059 0.00000 -0.01947 -0.01947 0.02615 D17 0.08947 0.00011 0.00000 0.00564 0.00563 0.09510 D18 -2.67485 -0.00005 0.00000 -0.01148 -0.01150 -2.68635 D19 2.13705 0.00018 0.00000 0.01638 0.01637 2.15342 D20 -2.86395 0.00034 0.00000 -0.00095 -0.00095 -2.86490 D21 0.65491 0.00018 0.00000 -0.01806 -0.01808 0.63683 D22 -0.81637 0.00040 0.00000 0.00980 0.00979 -0.80658 D23 0.00433 0.00017 0.00000 0.02115 0.02115 0.02548 D24 3.12392 0.00015 0.00000 0.02474 0.02474 -3.13453 D25 2.96969 0.00012 0.00000 0.02020 0.02020 2.98989 D26 -0.19391 0.00010 0.00000 0.02379 0.02378 -0.17013 D27 2.84836 -0.00028 0.00000 0.00292 0.00290 2.85126 D28 -0.66784 -0.00017 0.00000 0.00300 0.00300 -0.66484 D29 -0.11413 -0.00022 0.00000 0.00412 0.00410 -0.11003 D30 2.65285 -0.00010 0.00000 0.00420 0.00420 2.65705 D31 -0.04328 0.00011 0.00000 -0.00210 -0.00211 -0.04540 D32 3.10629 0.00005 0.00000 -0.00023 -0.00024 3.10605 D33 3.12127 0.00014 0.00000 -0.00585 -0.00586 3.11541 D34 -0.01235 0.00007 0.00000 -0.00398 -0.00398 -0.01633 D35 1.34695 0.00072 0.00000 0.00596 0.00594 1.35289 D36 2.69300 0.00014 0.00000 -0.01585 -0.01600 2.67700 D37 -1.04712 0.00051 0.00000 0.01731 0.01744 -1.02968 D38 -2.76208 0.00054 0.00000 0.01199 0.01195 -2.75013 D39 -1.41603 -0.00004 0.00000 -0.00983 -0.00999 -1.42603 D40 1.12703 0.00033 0.00000 0.02334 0.02345 1.15048 D41 1.51588 -0.00027 0.00000 0.00682 0.00675 1.52263 D42 -1.96996 -0.00013 0.00000 0.00729 0.00724 -1.96273 D43 -1.68099 -0.00070 0.00000 -0.01134 -0.01129 -1.69228 D44 -2.09100 -0.00022 0.00000 -0.01099 -0.01097 -2.10197 D45 2.67269 -0.00090 0.00000 -0.02960 -0.02954 2.64315 D46 0.05850 0.00040 0.00000 0.00320 0.00310 0.06160 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.093876 0.001800 NO RMS Displacement 0.025383 0.001200 NO Predicted change in Energy=-8.981812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794157 -0.965274 0.218628 2 6 0 1.700840 -1.413939 -0.443772 3 6 0 0.624654 -0.510371 -0.830670 4 6 0 0.719053 0.885874 -0.412798 5 6 0 1.900448 1.297069 0.335145 6 6 0 2.898965 0.424442 0.612420 7 1 0 3.614787 -1.631188 0.483555 8 1 0 1.593777 -2.462638 -0.720346 9 1 0 1.954114 2.340163 0.646186 10 1 0 3.798514 0.735307 1.142728 11 6 0 -0.542784 -0.980458 -1.381504 12 1 0 -0.738207 -2.043232 -1.466480 13 1 0 -1.182271 -0.400550 -2.040056 14 6 0 -0.370505 1.712442 -0.544843 15 1 0 -0.425456 2.655378 -0.012387 16 1 0 -1.059425 1.685843 -1.383473 17 16 0 -1.812696 0.061973 0.323047 18 8 0 -3.107836 0.330062 -0.209401 19 8 0 -1.466999 -0.384334 1.630488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354775 0.000000 3 C 2.452490 1.457499 0.000000 4 C 2.851579 2.500801 1.460489 0.000000 5 C 2.435259 2.827741 2.500723 1.457462 0.000000 6 C 1.448228 2.435301 2.851118 2.452755 1.354768 7 H 1.089524 2.137832 3.453161 3.940092 3.396421 8 H 2.136512 1.089828 2.182365 3.474516 3.917079 9 H 3.437206 3.917325 3.474782 2.182150 1.089803 10 H 2.180520 3.396539 3.939467 3.453319 2.137854 11 C 3.700788 2.470040 1.373795 2.452309 3.755450 12 H 4.059455 2.718619 2.147395 3.437079 4.622334 13 H 4.607878 3.447812 2.177074 2.813874 4.245780 14 C 4.215226 3.751659 2.452129 1.373968 2.470657 15 H 4.850607 4.611569 3.434281 2.145081 2.715808 16 H 4.944212 4.255672 2.822245 2.178335 3.444654 17 S 4.721147 3.887321 2.756686 2.762251 3.913189 18 O 6.057608 5.120531 3.876052 3.872386 5.129770 19 O 4.526399 3.924010 3.232368 3.250734 3.980545 6 7 8 9 10 6 C 0.000000 7 H 2.180510 0.000000 8 H 3.437297 2.495029 0.000000 9 H 2.136322 4.307658 5.006411 0.000000 10 H 1.089519 2.463446 4.307988 2.494780 0.000000 11 C 4.218426 4.602966 2.683073 4.623046 5.306832 12 H 4.862125 4.787586 2.484102 5.561124 5.925376 13 H 4.936874 5.558313 3.701389 4.956240 6.019011 14 C 3.699681 5.302832 4.617412 2.686343 4.602543 15 H 4.052065 5.911360 5.547305 2.489063 4.781515 16 H 4.609074 6.027997 4.968813 3.691756 5.557407 17 S 4.734434 5.687718 4.366507 4.414003 5.710598 18 O 6.063493 7.037070 5.492304 5.513245 7.049123 19 O 4.555461 5.356740 4.383391 4.482829 5.405288 11 12 13 14 15 11 C 0.000000 12 H 1.083928 0.000000 13 H 1.085784 1.795713 0.000000 14 C 2.825136 3.884547 2.712814 0.000000 15 H 3.886844 4.928401 3.744717 1.084277 0.000000 16 H 2.715895 3.743804 2.190714 1.085641 1.794935 17 S 2.367453 2.964595 2.489100 2.357370 2.960186 18 O 3.109788 3.581608 2.755521 3.084878 3.555428 19 O 3.206499 3.588077 3.681607 3.214162 3.608837 16 17 18 19 16 H 0.000000 17 S 2.473172 0.000000 18 O 2.722604 1.425749 0.000000 19 O 3.679092 1.424113 2.566690 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.853152 -0.738234 0.427582 2 6 0 1.787944 -1.412879 -0.068003 3 6 0 0.651785 -0.712143 -0.653163 4 6 0 0.655889 0.747935 -0.618764 5 6 0 1.811996 1.414542 -0.032890 6 6 0 2.867926 0.709864 0.440222 7 1 0 3.717795 -1.258274 0.838694 8 1 0 1.749011 -2.501956 -0.057026 9 1 0 1.798236 2.503972 -0.007896 10 1 0 3.748125 1.204963 0.849096 11 6 0 -0.485267 -1.382642 -1.033765 12 1 0 -0.610242 -2.440304 -0.832196 13 1 0 -1.165897 -1.037795 -1.806260 14 6 0 -0.486924 1.440855 -0.937556 15 1 0 -0.601040 2.485423 -0.670136 16 1 0 -1.177737 1.151320 -1.723407 17 16 0 -1.810988 -0.009315 0.366689 18 8 0 -3.124337 0.027668 -0.186941 19 8 0 -1.428344 -0.072931 1.736957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134491 0.7010284 0.6536259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7630059212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022277 -0.000920 -0.004297 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.406843668054E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171504 0.000348945 0.000505063 2 6 -0.000562166 0.000274453 -0.000264489 3 6 0.001313477 0.001038470 0.000347548 4 6 0.001855161 -0.001850364 0.000038349 5 6 -0.000779534 0.000008181 -0.000184900 6 6 0.000273695 -0.000562832 -0.000047177 7 1 -0.000019250 -0.000008180 0.000045682 8 1 0.000275135 0.000098011 -0.000531571 9 1 0.000084555 0.000068016 -0.000195505 10 1 -0.000061310 -0.000039338 0.000138883 11 6 -0.001598048 -0.000182135 0.000748797 12 1 0.000166549 -0.000058120 0.000019245 13 1 -0.000009170 0.000115797 -0.000003482 14 6 -0.001139646 0.000785909 0.000275787 15 1 0.000042452 0.000110387 -0.000026204 16 1 -0.000180149 -0.000167612 -0.000195068 17 16 0.000313944 -0.000005207 -0.000718012 18 8 -0.000166725 -0.000114867 -0.000012539 19 8 0.000019525 0.000140484 0.000059594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855161 RMS 0.000563777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568357 RMS 0.000269882 Search for a saddle point. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04906 0.00441 0.00602 0.00709 0.01001 Eigenvalues --- 0.01129 0.01217 0.01420 0.01532 0.01551 Eigenvalues --- 0.01904 0.02023 0.02220 0.02257 0.02445 Eigenvalues --- 0.02641 0.02879 0.03034 0.03080 0.03786 Eigenvalues --- 0.03993 0.06753 0.07588 0.09088 0.10196 Eigenvalues --- 0.10409 0.10925 0.11076 0.11107 0.13490 Eigenvalues --- 0.14663 0.14748 0.16204 0.23385 0.24848 Eigenvalues --- 0.25958 0.26188 0.27161 0.27446 0.27620 Eigenvalues --- 0.27954 0.30751 0.38080 0.38510 0.41726 Eigenvalues --- 0.50502 0.53917 0.63908 0.65736 0.67457 Eigenvalues --- 0.71995 Eigenvectors required to have negative eigenvalues: R15 D28 D30 R19 A27 1 0.45895 0.36896 0.31193 0.30959 0.30729 D21 D41 D18 A28 D22 1 -0.28129 -0.23039 -0.22372 -0.11122 -0.10731 RFO step: Lambda0=9.913783561D-06 Lambda=-1.27430398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02085399 RMS(Int)= 0.00024415 Iteration 2 RMS(Cart)= 0.00027658 RMS(Int)= 0.00003980 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56015 0.00028 0.00000 0.00011 0.00011 2.56027 R2 2.73675 -0.00045 0.00000 -0.00023 -0.00020 2.73656 R3 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R4 2.75427 -0.00040 0.00000 -0.00010 -0.00012 2.75415 R5 2.05948 0.00001 0.00000 0.00009 0.00009 2.05956 R6 2.75992 -0.00109 0.00000 -0.00074 -0.00079 2.75914 R7 2.59610 0.00104 0.00000 -0.00043 -0.00044 2.59565 R8 2.75420 -0.00048 0.00000 -0.00033 -0.00033 2.75387 R9 2.59642 0.00157 0.00000 0.00055 0.00053 2.59696 R10 2.56014 0.00033 0.00000 0.00020 0.00023 2.56037 R11 2.05943 0.00001 0.00000 0.00019 0.00019 2.05962 R12 2.05889 0.00001 0.00000 0.00002 0.00002 2.05891 R13 2.04833 0.00003 0.00000 0.00021 0.00021 2.04853 R14 2.05183 0.00013 0.00000 -0.00008 -0.00005 2.05178 R15 4.47384 -0.00021 0.00000 0.00686 0.00686 4.48070 R16 4.70372 -0.00034 0.00000 -0.01923 -0.01924 4.68448 R17 2.04899 0.00008 0.00000 -0.00032 -0.00032 2.04866 R18 2.05156 0.00040 0.00000 0.00078 0.00078 2.05234 R19 4.67362 -0.00018 0.00000 0.01102 0.01105 4.68466 R20 2.69427 0.00013 0.00000 0.00015 0.00015 2.69442 R21 2.69118 0.00002 0.00000 -0.00021 -0.00021 2.69098 A1 2.10499 -0.00016 0.00000 -0.00013 -0.00019 2.10480 A2 2.12271 0.00008 0.00000 0.00002 0.00004 2.12275 A3 2.05542 0.00008 0.00000 0.00018 0.00020 2.05562 A4 2.11807 0.00006 0.00000 0.00085 0.00074 2.11881 A5 2.12003 -0.00003 0.00000 -0.00046 -0.00042 2.11962 A6 2.04502 -0.00004 0.00000 -0.00042 -0.00037 2.04464 A7 2.05895 0.00007 0.00000 0.00026 0.00017 2.05912 A8 2.11972 -0.00011 0.00000 -0.00090 -0.00080 2.11892 A9 2.09068 0.00003 0.00000 0.00055 0.00054 2.09121 A10 2.05889 0.00020 0.00000 0.00019 0.00012 2.05901 A11 2.09022 -0.00017 0.00000 0.00056 0.00054 2.09075 A12 2.12044 -0.00004 0.00000 -0.00155 -0.00146 2.11898 A13 2.11851 0.00001 0.00000 0.00047 0.00042 2.11893 A14 2.04477 -0.00002 0.00000 -0.00022 -0.00019 2.04457 A15 2.11976 0.00002 0.00000 -0.00022 -0.00020 2.11956 A16 2.10494 -0.00016 0.00000 -0.00008 -0.00011 2.10482 A17 2.05544 0.00008 0.00000 0.00018 0.00019 2.05563 A18 2.12277 0.00009 0.00000 -0.00007 -0.00005 2.12271 A19 2.11782 -0.00023 0.00000 -0.00171 -0.00177 2.11605 A20 2.16630 0.00000 0.00000 0.00083 0.00085 2.16715 A21 1.58727 0.00026 0.00000 0.00911 0.00905 1.59632 A22 1.94974 0.00014 0.00000 -0.00041 -0.00038 1.94935 A23 1.97301 0.00010 0.00000 0.00704 0.00707 1.98008 A24 2.11316 0.00003 0.00000 0.00083 0.00084 2.11400 A25 2.16847 -0.00013 0.00000 -0.00334 -0.00335 2.16512 A26 1.94818 0.00006 0.00000 0.00299 0.00299 1.95117 A27 1.24121 -0.00001 0.00000 0.00043 0.00043 1.24164 A28 1.19063 -0.00001 0.00000 -0.00306 -0.00302 1.18762 A29 1.87672 -0.00002 0.00000 -0.01064 -0.01067 1.86605 A30 1.97448 0.00005 0.00000 0.01538 0.01553 1.99001 A31 0.91446 -0.00006 0.00000 -0.00007 0.00002 0.91448 A32 1.48114 -0.00003 0.00000 -0.00934 -0.00932 1.47182 A33 2.42171 0.00011 0.00000 0.01731 0.01731 2.43902 A34 1.46613 0.00014 0.00000 0.01362 0.01363 1.47976 A35 2.44233 -0.00012 0.00000 -0.02517 -0.02514 2.41719 A36 2.24246 -0.00003 0.00000 0.00289 0.00281 2.24528 D1 0.04541 -0.00019 0.00000 -0.01282 -0.01281 0.03260 D2 -3.10902 -0.00023 0.00000 -0.01682 -0.01682 -3.12584 D3 -3.10901 -0.00011 0.00000 -0.00664 -0.00664 -3.11565 D4 0.01974 -0.00015 0.00000 -0.01064 -0.01064 0.00910 D5 0.00985 -0.00004 0.00000 -0.00939 -0.00938 0.00046 D6 -3.14123 0.00000 0.00000 -0.00600 -0.00600 3.13596 D7 -3.11940 -0.00012 0.00000 -0.01533 -0.01533 -3.13472 D8 0.01271 -0.00007 0.00000 -0.01194 -0.01194 0.00077 D9 -0.06302 0.00028 0.00000 0.03014 0.03013 -0.03288 D10 -3.02620 0.00036 0.00000 0.03067 0.03067 -2.99553 D11 3.09088 0.00032 0.00000 0.03398 0.03397 3.12486 D12 0.12770 0.00039 0.00000 0.03451 0.03451 0.16221 D13 0.02748 -0.00017 0.00000 -0.02575 -0.02574 0.00173 D14 -2.94010 -0.00011 0.00000 -0.02058 -0.02056 -2.96066 D15 2.99374 -0.00025 0.00000 -0.02642 -0.02641 2.96732 D16 0.02615 -0.00020 0.00000 -0.02125 -0.02123 0.00493 D17 0.09510 -0.00006 0.00000 0.00053 0.00054 0.09565 D18 -2.68635 0.00023 0.00000 0.00520 0.00519 -2.68116 D19 2.15342 0.00017 0.00000 0.01489 0.01491 2.16833 D20 -2.86490 0.00002 0.00000 0.00110 0.00113 -2.86377 D21 0.63683 0.00031 0.00000 0.00577 0.00578 0.64261 D22 -0.80658 0.00024 0.00000 0.01546 0.01550 -0.79108 D23 0.02548 -0.00005 0.00000 0.00495 0.00495 0.03043 D24 -3.13453 -0.00004 0.00000 0.00680 0.00680 -3.12773 D25 2.98989 -0.00011 0.00000 -0.00009 -0.00011 2.98978 D26 -0.17013 -0.00010 0.00000 0.00175 0.00174 -0.16839 D27 2.85126 0.00009 0.00000 0.00587 0.00585 2.85711 D28 -0.66484 -0.00001 0.00000 0.00813 0.00813 -0.65672 D29 -0.11003 0.00012 0.00000 0.01105 0.01105 -0.09898 D30 2.65705 0.00002 0.00000 0.01330 0.01332 2.67038 D31 -0.04540 0.00016 0.00000 0.01303 0.01303 -0.03237 D32 3.10605 0.00011 0.00000 0.00951 0.00951 3.11556 D33 3.11541 0.00015 0.00000 0.01111 0.01110 3.12651 D34 -0.01633 0.00010 0.00000 0.00759 0.00758 -0.00874 D35 1.35289 0.00000 0.00000 -0.00868 -0.00874 1.34415 D36 2.67700 0.00016 0.00000 0.01102 0.01095 2.68795 D37 -1.02968 0.00014 0.00000 0.02150 0.02151 -1.00817 D38 -2.75013 -0.00009 0.00000 -0.00356 -0.00355 -2.75369 D39 -1.42603 0.00007 0.00000 0.01614 0.01614 -1.40989 D40 1.15048 0.00005 0.00000 0.02662 0.02670 1.17718 D41 1.52263 0.00012 0.00000 0.00246 0.00241 1.52504 D42 -1.96273 0.00003 0.00000 0.00427 0.00424 -1.95849 D43 -1.69228 -0.00002 0.00000 -0.00091 -0.00088 -1.69316 D44 -2.10197 -0.00008 0.00000 -0.00576 -0.00568 -2.10766 D45 2.64315 0.00007 0.00000 0.01650 0.01654 2.65969 D46 0.06160 0.00006 0.00000 0.02438 0.02425 0.08584 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.113356 0.001800 NO RMS Displacement 0.020863 0.001200 NO Predicted change in Energy=-5.962166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797077 -0.967039 0.212718 2 6 0 1.711536 -1.411540 -0.465219 3 6 0 0.626473 -0.511642 -0.835267 4 6 0 0.721109 0.883948 -0.416717 5 6 0 1.895804 1.291457 0.343357 6 6 0 2.891592 0.417450 0.626623 7 1 0 3.621245 -1.631448 0.470368 8 1 0 1.619410 -2.453670 -0.770678 9 1 0 1.946287 2.333032 0.660310 10 1 0 3.782373 0.724153 1.173900 11 6 0 -0.546497 -0.986441 -1.369470 12 1 0 -0.736860 -2.050485 -1.451366 13 1 0 -1.196298 -0.411158 -2.021907 14 6 0 -0.366036 1.713260 -0.554279 15 1 0 -0.420014 2.658629 -0.026407 16 1 0 -1.053034 1.680983 -1.394817 17 16 0 -1.819001 0.071848 0.328409 18 8 0 -3.116515 0.309577 -0.212814 19 8 0 -1.465523 -0.324349 1.649723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354835 0.000000 3 C 2.452994 1.457434 0.000000 4 C 2.851664 2.500513 1.460073 0.000000 5 C 2.435193 2.827357 2.500305 1.457286 0.000000 6 C 1.448123 2.435130 2.851508 2.452993 1.354889 7 H 1.089530 2.137913 3.453593 3.940169 3.396565 8 H 2.136361 1.089875 2.182102 3.474469 3.917071 9 H 3.437245 3.917109 3.474310 2.181946 1.089901 10 H 2.180553 3.396508 3.940006 3.453539 2.137938 11 C 3.699078 2.469229 1.373560 2.452125 3.753322 12 H 4.053608 2.715765 2.146227 3.436142 4.617416 13 H 4.609729 3.446672 2.177317 2.816094 4.249055 14 C 4.216345 3.753480 2.452390 1.374250 2.469734 15 H 4.853074 4.615446 3.435115 2.145692 2.714571 16 H 4.941613 4.250964 2.818057 2.177045 3.445086 17 S 4.732953 3.910879 2.770370 2.768912 3.909916 18 O 6.064766 5.131864 3.882243 3.885722 5.137777 19 O 4.543984 3.968460 3.253722 3.242147 3.951701 6 7 8 9 10 6 C 0.000000 7 H 2.180548 0.000000 8 H 3.437183 2.494712 0.000000 9 H 2.136397 4.307977 5.006705 0.000000 10 H 1.089527 2.463692 4.307941 2.494690 0.000000 11 C 4.216130 4.601208 2.683742 4.620917 5.304147 12 H 4.855348 4.781395 2.485539 5.556408 5.917272 13 H 4.940866 5.559611 3.696708 4.959910 6.024059 14 C 3.699431 5.304279 4.620836 2.684432 4.601546 15 H 4.051675 5.914670 5.554170 2.485351 4.779434 16 H 4.608992 6.024948 4.962546 3.693865 5.558326 17 S 4.732659 5.702425 4.405554 4.404600 5.702258 18 O 6.067425 7.044979 5.511419 5.521655 7.049078 19 O 4.536679 5.382806 4.461969 4.436334 5.372725 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.085756 1.795549 0.000000 14 C 2.825860 3.886907 2.712272 0.000000 15 H 3.886689 4.930178 3.742757 1.084107 0.000000 16 H 2.715211 3.745266 2.188794 1.086053 1.796957 17 S 2.371083 2.973706 2.478919 2.363150 2.962178 18 O 3.102017 3.573047 2.734869 3.106776 3.581049 19 O 3.224671 3.623155 3.682511 3.196615 3.577801 16 17 18 19 16 H 0.000000 17 S 2.479017 0.000000 18 O 2.745148 1.425826 0.000000 19 O 3.668887 1.424005 2.568401 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.859979 -0.719092 0.450357 2 6 0 1.805126 -1.415061 -0.037999 3 6 0 0.658437 -0.738893 -0.631308 4 6 0 0.657441 0.721082 -0.648145 5 6 0 1.804161 1.412084 -0.072616 6 6 0 2.859616 0.728919 0.432382 7 1 0 3.729524 -1.221447 0.872977 8 1 0 1.784494 -2.504559 -0.018129 9 1 0 1.783339 2.501759 -0.080314 10 1 0 3.729219 1.242047 0.841723 11 6 0 -0.480904 -1.426630 -0.971287 12 1 0 -0.597044 -2.476853 -0.729051 13 1 0 -1.171999 -1.115317 -1.748679 14 6 0 -0.485408 1.399095 -0.998517 15 1 0 -0.602827 2.453119 -0.773723 16 1 0 -1.172102 1.073327 -1.774299 17 16 0 -1.816706 0.003782 0.367215 18 8 0 -3.129945 -0.015534 -0.187772 19 8 0 -1.430806 0.042833 1.737378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115981 0.6991423 0.6522063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6247116689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.020374 0.000384 -0.001216 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.401701597968E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084641 0.000148762 0.000107416 2 6 -0.000186313 0.000049000 0.000034958 3 6 0.000648561 0.000538620 0.000297547 4 6 0.000351914 -0.000742683 0.000295942 5 6 -0.000202486 -0.000024600 0.000030264 6 6 0.000069730 -0.000175068 -0.000047718 7 1 -0.000024676 -0.000004186 0.000050282 8 1 0.000077118 0.000040715 -0.000151775 9 1 0.000058927 0.000025831 -0.000108130 10 1 -0.000023870 -0.000019356 0.000049174 11 6 -0.000721736 -0.000312375 -0.000242112 12 1 0.000002476 -0.000011020 0.000119946 13 1 -0.000063519 0.000087296 -0.000015885 14 6 -0.000494238 0.000418176 -0.000376220 15 1 -0.000046006 0.000022294 -0.000025575 16 1 -0.000115132 -0.000071422 0.000126764 17 16 0.000610639 0.000186917 -0.000141592 18 8 0.000173562 0.000013321 0.000132015 19 8 -0.000199594 -0.000170224 -0.000135301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742683 RMS 0.000252682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616516 RMS 0.000144755 Search for a saddle point. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03822 0.00470 0.00646 0.00702 0.00995 Eigenvalues --- 0.01058 0.01201 0.01426 0.01496 0.01548 Eigenvalues --- 0.01903 0.02017 0.02218 0.02255 0.02436 Eigenvalues --- 0.02634 0.02872 0.03034 0.03072 0.03791 Eigenvalues --- 0.04052 0.06725 0.07597 0.09079 0.10182 Eigenvalues --- 0.10409 0.10926 0.11076 0.11107 0.13494 Eigenvalues --- 0.14665 0.14744 0.16199 0.23390 0.24841 Eigenvalues --- 0.25955 0.26187 0.27159 0.27445 0.27620 Eigenvalues --- 0.27954 0.30710 0.38055 0.38510 0.41722 Eigenvalues --- 0.50505 0.53928 0.63894 0.65736 0.67504 Eigenvalues --- 0.72001 Eigenvectors required to have negative eigenvalues: R15 D28 D30 R19 A27 1 0.47129 0.36755 0.30604 0.30560 0.30176 D21 D41 D18 D22 A28 1 -0.29191 -0.23095 -0.22840 -0.11162 -0.11008 RFO step: Lambda0=3.360211059D-06 Lambda=-2.74850608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655589 RMS(Int)= 0.00003258 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56027 0.00008 0.00000 0.00003 0.00003 2.56030 R2 2.73656 -0.00017 0.00000 -0.00021 -0.00021 2.73634 R3 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R4 2.75415 -0.00009 0.00000 -0.00013 -0.00013 2.75402 R5 2.05956 0.00000 0.00000 0.00000 0.00000 2.05957 R6 2.75914 -0.00035 0.00000 -0.00014 -0.00015 2.75899 R7 2.59565 0.00062 0.00000 0.00075 0.00075 2.59640 R8 2.75387 -0.00009 0.00000 0.00000 0.00000 2.75387 R9 2.59696 0.00056 0.00000 0.00010 0.00011 2.59706 R10 2.56037 0.00008 0.00000 0.00000 0.00000 2.56037 R11 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05958 R12 2.05891 0.00000 0.00000 0.00003 0.00003 2.05893 R13 2.04853 0.00000 0.00000 -0.00009 -0.00009 2.04844 R14 2.05178 0.00007 0.00000 0.00032 0.00033 2.05211 R15 4.48070 -0.00032 0.00000 -0.00127 -0.00127 4.47943 R16 4.68448 0.00009 0.00000 0.00118 0.00118 4.68566 R17 2.04866 0.00001 0.00000 0.00000 0.00000 2.04867 R18 2.05234 -0.00019 0.00000 -0.00023 -0.00023 2.05211 R19 4.68466 -0.00015 0.00000 0.00485 0.00485 4.68951 R20 2.69442 -0.00021 0.00000 0.00006 0.00006 2.69448 R21 2.69098 -0.00013 0.00000 0.00018 0.00018 2.69116 A1 2.10480 -0.00005 0.00000 -0.00003 -0.00003 2.10477 A2 2.12275 0.00003 0.00000 0.00000 0.00000 2.12275 A3 2.05562 0.00002 0.00000 0.00003 0.00003 2.05565 A4 2.11881 0.00001 0.00000 0.00012 0.00011 2.11892 A5 2.11962 0.00000 0.00000 -0.00002 -0.00002 2.11960 A6 2.04464 -0.00001 0.00000 -0.00011 -0.00011 2.04454 A7 2.05912 0.00005 0.00000 0.00006 0.00006 2.05917 A8 2.11892 0.00001 0.00000 -0.00015 -0.00014 2.11878 A9 2.09121 -0.00007 0.00000 -0.00003 -0.00004 2.09118 A10 2.05901 0.00001 0.00000 -0.00005 -0.00006 2.05895 A11 2.09075 0.00001 0.00000 0.00044 0.00044 2.09120 A12 2.11898 -0.00002 0.00000 -0.00035 -0.00035 2.11863 A13 2.11893 0.00002 0.00000 0.00008 0.00008 2.11901 A14 2.04457 -0.00001 0.00000 0.00001 0.00001 2.04458 A15 2.11956 -0.00001 0.00000 -0.00009 -0.00008 2.11947 A16 2.10482 -0.00004 0.00000 0.00002 0.00002 2.10485 A17 2.05563 0.00001 0.00000 -0.00001 -0.00001 2.05563 A18 2.12271 0.00003 0.00000 -0.00002 -0.00002 2.12269 A19 2.11605 0.00006 0.00000 0.00013 0.00013 2.11619 A20 2.16715 -0.00005 0.00000 0.00006 0.00005 2.16720 A21 1.59632 -0.00040 0.00000 -0.00396 -0.00396 1.59236 A22 1.94935 0.00005 0.00000 0.00063 0.00063 1.94998 A23 1.98008 0.00007 0.00000 0.00091 0.00091 1.98099 A24 2.11400 -0.00003 0.00000 0.00030 0.00030 2.11430 A25 2.16512 0.00026 0.00000 0.00173 0.00174 2.16685 A26 1.95117 -0.00018 0.00000 -0.00092 -0.00092 1.95025 A27 1.24164 -0.00036 0.00000 -0.00254 -0.00254 1.23910 A28 1.18762 0.00019 0.00000 -0.00055 -0.00054 1.18708 A29 1.86605 0.00000 0.00000 0.00043 0.00041 1.86647 A30 1.99001 -0.00003 0.00000 -0.00590 -0.00587 1.98413 A31 0.91448 0.00006 0.00000 -0.00136 -0.00135 0.91313 A32 1.47182 0.00001 0.00000 0.00027 0.00025 1.47207 A33 2.43902 -0.00002 0.00000 -0.00612 -0.00613 2.43289 A34 1.47976 -0.00019 0.00000 -0.00213 -0.00215 1.47761 A35 2.41719 0.00028 0.00000 0.01179 0.01177 2.42897 A36 2.24528 -0.00010 0.00000 -0.00215 -0.00222 2.24306 D1 0.03260 -0.00005 0.00000 -0.00339 -0.00339 0.02921 D2 -3.12584 -0.00005 0.00000 -0.00429 -0.00429 -3.13013 D3 -3.11565 -0.00005 0.00000 -0.00256 -0.00256 -3.11820 D4 0.00910 -0.00005 0.00000 -0.00346 -0.00346 0.00564 D5 0.00046 -0.00001 0.00000 -0.00175 -0.00175 -0.00129 D6 3.13596 0.00000 0.00000 -0.00155 -0.00155 3.13441 D7 -3.13472 -0.00001 0.00000 -0.00255 -0.00255 -3.13728 D8 0.00077 0.00000 0.00000 -0.00236 -0.00236 -0.00159 D9 -0.03288 0.00007 0.00000 0.00630 0.00630 -0.02658 D10 -2.99553 0.00014 0.00000 0.00711 0.00711 -2.98842 D11 3.12486 0.00007 0.00000 0.00717 0.00716 3.13202 D12 0.16221 0.00014 0.00000 0.00797 0.00797 0.17018 D13 0.00173 -0.00002 0.00000 -0.00423 -0.00423 -0.00249 D14 -2.96066 -0.00005 0.00000 -0.00442 -0.00442 -2.96508 D15 2.96732 -0.00009 0.00000 -0.00503 -0.00503 2.96229 D16 0.00493 -0.00012 0.00000 -0.00523 -0.00523 -0.00030 D17 0.09565 0.00007 0.00000 0.00053 0.00054 0.09618 D18 -2.68116 -0.00014 0.00000 -0.00242 -0.00242 -2.68358 D19 2.16833 -0.00010 0.00000 -0.00110 -0.00110 2.16724 D20 -2.86377 0.00014 0.00000 0.00135 0.00135 -2.86242 D21 0.64261 -0.00008 0.00000 -0.00161 -0.00161 0.64100 D22 -0.79108 -0.00003 0.00000 -0.00029 -0.00028 -0.79136 D23 0.03043 -0.00003 0.00000 -0.00065 -0.00065 0.02979 D24 -3.12773 -0.00006 0.00000 -0.00073 -0.00073 -3.12846 D25 2.98978 0.00000 0.00000 -0.00036 -0.00036 2.98942 D26 -0.16839 -0.00002 0.00000 -0.00044 -0.00044 -0.16883 D27 2.85711 -0.00003 0.00000 0.00354 0.00353 2.86064 D28 -0.65672 0.00011 0.00000 0.00714 0.00714 -0.64958 D29 -0.09898 -0.00006 0.00000 0.00330 0.00330 -0.09568 D30 2.67038 0.00008 0.00000 0.00690 0.00690 2.67728 D31 -0.03237 0.00005 0.00000 0.00374 0.00374 -0.02863 D32 3.11556 0.00004 0.00000 0.00353 0.00353 3.11909 D33 3.12651 0.00008 0.00000 0.00382 0.00382 3.13033 D34 -0.00874 0.00007 0.00000 0.00361 0.00361 -0.00513 D35 1.34415 0.00026 0.00000 0.00281 0.00280 1.34696 D36 2.68795 0.00013 0.00000 -0.00007 -0.00009 2.68786 D37 -1.00817 -0.00010 0.00000 -0.01080 -0.01079 -1.01896 D38 -2.75369 0.00013 0.00000 0.00109 0.00109 -2.75260 D39 -1.40989 0.00000 0.00000 -0.00179 -0.00181 -1.41169 D40 1.17718 -0.00023 0.00000 -0.01252 -0.01250 1.16467 D41 1.52504 -0.00021 0.00000 -0.00526 -0.00527 1.51977 D42 -1.95849 -0.00006 0.00000 -0.00178 -0.00179 -1.96028 D43 -1.69316 -0.00016 0.00000 -0.00304 -0.00303 -1.69619 D44 -2.10766 -0.00005 0.00000 -0.00260 -0.00259 -2.11025 D45 2.65969 -0.00020 0.00000 -0.00465 -0.00463 2.65507 D46 0.08584 -0.00007 0.00000 -0.01463 -0.01468 0.07116 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.025018 0.001800 NO RMS Displacement 0.006555 0.001200 NO Predicted change in Energy=-1.208014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794189 -0.967116 0.215012 2 6 0 1.711444 -1.410573 -0.468095 3 6 0 0.625917 -0.511126 -0.837598 4 6 0 0.720529 0.884618 -0.419822 5 6 0 1.893206 1.291520 0.343682 6 6 0 2.886924 0.416621 0.631432 7 1 0 3.617662 -1.631741 0.474339 8 1 0 1.622436 -2.451362 -0.779009 9 1 0 1.944054 2.333423 0.659436 10 1 0 3.774757 0.722164 1.184148 11 6 0 -0.548043 -0.986828 -1.369841 12 1 0 -0.738685 -2.050914 -1.449898 13 1 0 -1.200036 -0.411582 -2.020408 14 6 0 -0.365039 1.715400 -0.561458 15 1 0 -0.418230 2.662724 -0.037015 16 1 0 -1.053903 1.680741 -1.400215 17 16 0 -1.809940 0.074087 0.333370 18 8 0 -3.109892 0.314097 -0.201037 19 8 0 -1.454220 -0.337588 1.649443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354853 0.000000 3 C 2.453023 1.457363 0.000000 4 C 2.851666 2.500429 1.459996 0.000000 5 C 2.435110 2.827246 2.500195 1.457284 0.000000 6 C 1.448010 2.435026 2.851476 2.453043 1.354889 7 H 1.089535 2.137935 3.453621 3.940174 3.396509 8 H 2.136369 1.089877 2.181971 3.474365 3.917003 9 H 3.437121 3.917006 3.474198 2.181936 1.089885 10 H 2.180459 3.396429 3.940007 3.453610 2.137939 11 C 3.699009 2.469411 1.373957 2.452371 3.753228 12 H 4.053115 2.716083 2.146625 3.436235 4.616887 13 H 4.610809 3.447372 2.177855 2.816129 4.249426 14 C 4.216577 3.753959 2.452685 1.374306 2.469539 15 H 4.853751 4.616610 3.435767 2.145921 2.714382 16 H 4.942461 4.251143 2.818265 2.177979 3.446465 17 S 4.721877 3.904703 2.765328 2.761799 3.898145 18 O 6.055806 5.127484 3.878463 3.878852 5.126701 19 O 4.528010 3.956853 3.246914 3.241170 3.945156 6 7 8 9 10 6 C 0.000000 7 H 2.180469 0.000000 8 H 3.437092 2.494712 0.000000 9 H 2.136333 4.307871 5.006669 0.000000 10 H 1.089541 2.463611 4.307869 2.494585 0.000000 11 C 4.215894 4.601088 2.684198 4.620885 5.303783 12 H 4.854452 4.780811 2.487035 5.555969 5.916022 13 H 4.941803 5.560825 3.697042 4.960032 6.025208 14 C 3.699335 5.304540 4.621611 2.684109 4.601258 15 H 4.051647 5.915433 5.555965 2.484727 4.778929 16 H 4.610391 6.025780 4.962153 3.695389 5.560015 17 S 4.718761 5.691097 4.404144 4.393562 5.686182 18 O 6.055190 7.035795 5.511510 5.510033 7.034462 19 O 4.522246 5.364670 4.453227 4.434262 5.355537 11 12 13 14 15 11 C 0.000000 12 H 1.083989 0.000000 13 H 1.085928 1.796033 0.000000 14 C 2.826484 3.887681 2.711053 0.000000 15 H 3.887480 4.931259 3.741180 1.084109 0.000000 16 H 2.715280 3.745275 2.187193 1.085932 1.796297 17 S 2.370412 2.973763 2.479542 2.362703 2.962276 18 O 3.101867 3.574291 2.735740 3.102866 3.576031 19 O 3.218500 3.612948 3.679387 3.207672 3.594341 16 17 18 19 16 H 0.000000 17 S 2.481582 0.000000 18 O 2.744601 1.425858 0.000000 19 O 3.678902 1.424100 2.567142 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.855283 -0.719077 0.448435 2 6 0 1.803747 -1.413793 -0.048824 3 6 0 0.656215 -0.735916 -0.638366 4 6 0 0.654063 0.724041 -0.648853 5 6 0 1.798192 1.413394 -0.066238 6 6 0 2.852097 0.728907 0.440204 7 1 0 3.724466 -1.222585 0.870437 8 1 0 1.786943 -2.503505 -0.039967 9 1 0 1.776871 2.503064 -0.069866 10 1 0 3.718396 1.240986 0.857817 11 6 0 -0.483452 -1.423210 -0.979748 12 1 0 -0.599097 -2.474213 -0.740893 13 1 0 -1.176823 -1.108264 -1.753884 14 6 0 -0.487790 1.403194 -1.000478 15 1 0 -0.605426 2.456927 -0.774426 16 1 0 -1.175782 1.078821 -1.775525 17 16 0 -1.810175 0.004386 0.369558 18 8 0 -3.125865 -0.009214 -0.179846 19 8 0 -1.421245 0.020884 1.739420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067543 0.7013554 0.6546486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7335201126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002811 -0.000500 -0.000194 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.400502491914E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073766 0.000098800 0.000081662 2 6 -0.000146094 0.000029030 -0.000033974 3 6 0.000443274 0.000319514 0.000076077 4 6 0.000515385 -0.000474312 0.000007238 5 6 -0.000173990 0.000010833 -0.000038149 6 6 0.000070063 -0.000129303 0.000021779 7 1 -0.000012324 -0.000007144 0.000029378 8 1 0.000024916 0.000010474 -0.000052059 9 1 0.000034548 0.000020504 -0.000056606 10 1 -0.000002268 -0.000001894 -0.000001238 11 6 -0.000490596 0.000042134 0.000024339 12 1 0.000036664 0.000003698 0.000068636 13 1 0.000019432 -0.000012633 -0.000000939 14 6 -0.000343649 0.000242720 0.000043110 15 1 -0.000022532 0.000032299 0.000009923 16 1 -0.000073742 -0.000143777 0.000044429 17 16 -0.000038833 -0.000168742 -0.000214683 18 8 0.000087063 0.000093297 0.000043620 19 8 -0.000001083 0.000034502 -0.000052543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515385 RMS 0.000160043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462349 RMS 0.000078892 Search for a saddle point. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03677 0.00185 0.00693 0.00731 0.00860 Eigenvalues --- 0.00995 0.01213 0.01434 0.01546 0.01726 Eigenvalues --- 0.01918 0.02040 0.02224 0.02242 0.02395 Eigenvalues --- 0.02704 0.02898 0.03033 0.03079 0.03794 Eigenvalues --- 0.04126 0.06718 0.07666 0.09096 0.10235 Eigenvalues --- 0.10414 0.10926 0.11076 0.11107 0.13503 Eigenvalues --- 0.14665 0.14744 0.16199 0.23399 0.24850 Eigenvalues --- 0.25952 0.26187 0.27159 0.27444 0.27626 Eigenvalues --- 0.27955 0.30684 0.38024 0.38511 0.41716 Eigenvalues --- 0.50504 0.53919 0.63897 0.65736 0.67509 Eigenvalues --- 0.72010 Eigenvectors required to have negative eigenvalues: R15 D28 A27 D30 R19 1 0.47023 0.36356 0.32575 0.30220 0.29217 D21 D41 D18 D22 A28 1 -0.28649 -0.22846 -0.22627 -0.11647 -0.11070 RFO step: Lambda0=8.509451238D-07 Lambda=-1.84701580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01051019 RMS(Int)= 0.00010345 Iteration 2 RMS(Cart)= 0.00010980 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56030 0.00010 0.00000 0.00031 0.00031 2.56061 R2 2.73634 -0.00009 0.00000 -0.00039 -0.00038 2.73596 R3 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75402 -0.00007 0.00000 -0.00028 -0.00028 2.75373 R5 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R6 2.75899 -0.00027 0.00000 -0.00103 -0.00102 2.75797 R7 2.59640 0.00040 0.00000 0.00194 0.00193 2.59833 R8 2.75387 -0.00009 0.00000 -0.00049 -0.00048 2.75338 R9 2.59706 0.00046 0.00000 0.00062 0.00064 2.59770 R10 2.56037 0.00008 0.00000 0.00020 0.00021 2.56057 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05893 0.00000 0.00000 -0.00007 -0.00007 2.05887 R13 2.04844 -0.00002 0.00000 0.00017 0.00017 2.04861 R14 2.05211 0.00000 0.00000 -0.00034 -0.00033 2.05178 R15 4.47943 -0.00011 0.00000 -0.00959 -0.00961 4.46982 R16 4.68566 -0.00008 0.00000 -0.01213 -0.01213 4.67353 R17 2.04867 0.00003 0.00000 -0.00061 -0.00061 2.04806 R18 2.05211 0.00006 0.00000 0.00067 0.00068 2.05280 R19 4.68951 -0.00011 0.00000 -0.00408 -0.00409 4.68542 R20 2.69448 -0.00008 0.00000 -0.00059 -0.00059 2.69389 R21 2.69116 -0.00006 0.00000 -0.00045 -0.00045 2.69071 A1 2.10477 -0.00003 0.00000 0.00008 0.00007 2.10484 A2 2.12275 0.00002 0.00000 -0.00014 -0.00014 2.12261 A3 2.05565 0.00001 0.00000 0.00007 0.00007 2.05573 A4 2.11892 0.00001 0.00000 0.00028 0.00026 2.11918 A5 2.11960 0.00000 0.00000 -0.00027 -0.00026 2.11934 A6 2.04454 -0.00001 0.00000 -0.00004 -0.00003 2.04450 A7 2.05917 0.00000 0.00000 -0.00049 -0.00050 2.05868 A8 2.11878 0.00001 0.00000 -0.00052 -0.00050 2.11828 A9 2.09118 -0.00002 0.00000 0.00071 0.00069 2.09186 A10 2.05895 0.00007 0.00000 0.00082 0.00080 2.05975 A11 2.09120 -0.00010 0.00000 -0.00145 -0.00144 2.08976 A12 2.11863 0.00002 0.00000 0.00023 0.00023 2.11886 A13 2.11901 -0.00001 0.00000 -0.00017 -0.00018 2.11883 A14 2.04458 0.00001 0.00000 0.00011 0.00011 2.04469 A15 2.11947 0.00000 0.00000 0.00008 0.00008 2.11955 A16 2.10485 -0.00004 0.00000 -0.00028 -0.00028 2.10457 A17 2.05563 0.00002 0.00000 0.00023 0.00023 2.05586 A18 2.12269 0.00002 0.00000 0.00005 0.00005 2.12274 A19 2.11619 -0.00005 0.00000 -0.00419 -0.00417 2.11201 A20 2.16720 0.00002 0.00000 0.00014 0.00013 2.16733 A21 1.59236 0.00011 0.00000 0.00883 0.00881 1.60117 A22 1.94998 0.00000 0.00000 0.00232 0.00230 1.95228 A23 1.98099 -0.00007 0.00000 -0.00245 -0.00242 1.97857 A24 2.11430 0.00002 0.00000 0.00240 0.00239 2.11669 A25 2.16685 -0.00001 0.00000 -0.00438 -0.00436 2.16250 A26 1.95025 -0.00001 0.00000 0.00276 0.00275 1.95300 A27 1.23910 0.00010 0.00000 0.01120 0.01119 1.25029 A28 1.18708 -0.00003 0.00000 -0.00254 -0.00252 1.18456 A29 1.86647 0.00006 0.00000 0.01966 0.01957 1.88604 A30 1.98413 0.00001 0.00000 -0.01363 -0.01354 1.97059 A31 0.91313 -0.00003 0.00000 -0.00113 -0.00111 0.91201 A32 1.47207 0.00003 0.00000 0.01296 0.01301 1.48509 A33 2.43289 0.00002 0.00000 -0.01300 -0.01297 2.41992 A34 1.47761 -0.00004 0.00000 -0.00896 -0.00885 1.46877 A35 2.42897 -0.00001 0.00000 0.00839 0.00833 2.43729 A36 2.24306 0.00001 0.00000 0.00126 0.00126 2.24432 D1 0.02921 -0.00003 0.00000 -0.00448 -0.00448 0.02473 D2 -3.13013 -0.00003 0.00000 -0.00658 -0.00658 -3.13672 D3 -3.11820 -0.00002 0.00000 -0.00258 -0.00258 -3.12079 D4 0.00564 -0.00002 0.00000 -0.00469 -0.00469 0.00095 D5 -0.00129 0.00002 0.00000 -0.00404 -0.00404 -0.00532 D6 3.13441 0.00002 0.00000 -0.00417 -0.00417 3.13024 D7 -3.13728 0.00001 0.00000 -0.00586 -0.00586 3.14005 D8 -0.00159 0.00001 0.00000 -0.00599 -0.00599 -0.00757 D9 -0.02658 0.00001 0.00000 0.01077 0.01077 -0.01581 D10 -2.98842 0.00003 0.00000 0.01267 0.01267 -2.97576 D11 3.13202 0.00001 0.00000 0.01279 0.01279 -3.13837 D12 0.17018 0.00003 0.00000 0.01469 0.01469 0.18487 D13 -0.00249 0.00002 0.00000 -0.00877 -0.00877 -0.01126 D14 -2.96508 0.00004 0.00000 -0.00632 -0.00631 -2.97139 D15 2.96229 0.00000 0.00000 -0.01076 -0.01076 2.95153 D16 -0.00030 0.00002 0.00000 -0.00831 -0.00830 -0.00860 D17 0.09618 -0.00001 0.00000 0.00090 0.00090 0.09708 D18 -2.68358 0.00006 0.00000 0.00654 0.00653 -2.67705 D19 2.16724 -0.00003 0.00000 0.00262 0.00263 2.16987 D20 -2.86242 0.00001 0.00000 0.00295 0.00296 -2.85946 D21 0.64100 0.00008 0.00000 0.00859 0.00858 0.64959 D22 -0.79136 -0.00001 0.00000 0.00467 0.00468 -0.78668 D23 0.02979 -0.00003 0.00000 0.00075 0.00075 0.03053 D24 -3.12846 -0.00003 0.00000 0.00182 0.00182 -3.12664 D25 2.98942 -0.00006 0.00000 -0.00193 -0.00193 2.98748 D26 -0.16883 -0.00006 0.00000 -0.00086 -0.00087 -0.16969 D27 2.86064 0.00001 0.00000 0.00765 0.00765 2.86829 D28 -0.64958 0.00001 0.00000 0.01095 0.01095 -0.63863 D29 -0.09568 0.00002 0.00000 0.01014 0.01015 -0.08554 D30 2.67728 0.00002 0.00000 0.01344 0.01344 2.69072 D31 -0.02863 0.00001 0.00000 0.00582 0.00582 -0.02281 D32 3.11909 0.00001 0.00000 0.00595 0.00595 3.12505 D33 3.13033 0.00002 0.00000 0.00471 0.00470 3.13504 D34 -0.00513 0.00001 0.00000 0.00484 0.00484 -0.00029 D35 1.34696 0.00001 0.00000 -0.00566 -0.00562 1.34133 D36 2.68786 -0.00008 0.00000 -0.02657 -0.02663 2.66123 D37 -1.01896 0.00003 0.00000 -0.01610 -0.01613 -1.03509 D38 -2.75260 -0.00001 0.00000 -0.00642 -0.00637 -2.75897 D39 -1.41169 -0.00010 0.00000 -0.02733 -0.02738 -1.43907 D40 1.16467 0.00001 0.00000 -0.01686 -0.01688 1.14780 D41 1.51977 0.00003 0.00000 -0.00481 -0.00481 1.51496 D42 -1.96028 0.00004 0.00000 -0.00169 -0.00169 -1.96197 D43 -1.69619 0.00001 0.00000 -0.00072 -0.00069 -1.69689 D44 -2.11025 0.00000 0.00000 -0.00397 -0.00394 -2.11419 D45 2.65507 -0.00008 0.00000 -0.02731 -0.02730 2.62777 D46 0.07116 0.00000 0.00000 -0.02603 -0.02610 0.04506 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.059879 0.001800 NO RMS Displacement 0.010503 0.001200 NO Predicted change in Energy=-8.873591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796302 -0.965687 0.213840 2 6 0 1.715674 -1.408023 -0.473657 3 6 0 0.627314 -0.510101 -0.837906 4 6 0 0.723448 0.885470 -0.421794 5 6 0 1.894217 1.292104 0.344287 6 6 0 2.886375 0.416420 0.635519 7 1 0 3.620672 -1.629957 0.471207 8 1 0 1.631759 -2.446453 -0.793743 9 1 0 1.944724 2.334020 0.660015 10 1 0 3.770514 0.720254 1.194987 11 6 0 -0.550581 -0.988658 -1.361463 12 1 0 -0.736998 -2.054055 -1.434970 13 1 0 -1.204570 -0.417910 -2.013696 14 6 0 -0.362366 1.716130 -0.565538 15 1 0 -0.415164 2.667621 -0.049328 16 1 0 -1.053961 1.670056 -1.401962 17 16 0 -1.817487 0.070638 0.331938 18 8 0 -3.114058 0.345783 -0.192831 19 8 0 -1.462685 -0.361085 1.641561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355017 0.000000 3 C 2.453210 1.457213 0.000000 4 C 2.850884 2.499463 1.459455 0.000000 5 C 2.434830 2.826942 2.500114 1.457028 0.000000 6 C 1.447807 2.435037 2.851803 2.452789 1.354997 7 H 1.089532 2.138000 3.453701 3.939383 3.396351 8 H 2.136364 1.089878 2.181816 3.473484 3.916735 9 H 3.436907 3.916704 3.473955 2.181771 1.089874 10 H 2.180399 3.396514 3.940322 3.453388 2.138036 11 C 3.699153 2.469814 1.374978 2.453260 3.753464 12 H 4.048126 2.712393 2.145140 3.435147 4.613657 13 H 4.611828 3.446718 2.178711 2.819611 4.252848 14 C 4.216249 3.753269 2.451481 1.374646 2.469766 15 H 4.856306 4.618594 3.436064 2.147378 2.716656 16 H 4.937863 4.243489 2.810326 2.176118 3.447316 17 S 4.730219 3.913904 2.771794 2.772799 3.907541 18 O 6.067758 5.145970 3.891853 3.882027 5.125118 19 O 4.532428 3.958812 3.246237 3.254306 3.960397 6 7 8 9 10 6 C 0.000000 7 H 2.180333 0.000000 8 H 3.436989 2.494502 0.000000 9 H 2.136469 4.307850 5.006425 0.000000 10 H 1.089506 2.463697 4.307826 2.494784 0.000000 11 C 4.216023 4.601011 2.685160 4.620943 5.303554 12 H 4.849639 4.775213 2.485187 5.552999 5.910257 13 H 4.944722 5.561184 3.694325 4.963860 6.028477 14 C 3.699473 5.304313 4.621224 2.684480 4.601295 15 H 4.054267 5.918456 5.558580 2.486670 4.781262 16 H 4.609684 6.020885 4.952643 3.699285 5.560740 17 S 4.726314 5.699561 4.415904 4.402814 5.691451 18 O 6.057751 7.049900 5.538994 5.501973 7.033036 19 O 4.531110 5.368453 4.455901 4.453927 5.362378 11 12 13 14 15 11 C 0.000000 12 H 1.084078 0.000000 13 H 1.085754 1.797364 0.000000 14 C 2.825739 3.887230 2.713043 0.000000 15 H 3.886954 4.931309 3.741980 1.083788 0.000000 16 H 2.706251 3.737722 2.180942 1.086293 1.798004 17 S 2.365326 2.967110 2.473125 2.372865 2.975937 18 O 3.117346 3.598965 2.746802 3.096542 3.563082 19 O 3.200615 3.585780 3.664800 3.224409 3.623461 16 17 18 19 16 H 0.000000 17 S 2.479420 0.000000 18 O 2.731244 1.425547 0.000000 19 O 3.681796 1.423862 2.567429 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.859666 -0.719824 0.439738 2 6 0 1.811370 -1.409654 -0.071419 3 6 0 0.660564 -0.726124 -0.647529 4 6 0 0.657978 0.733316 -0.641230 5 6 0 1.798968 1.417153 -0.046722 6 6 0 2.852013 0.727879 0.455290 7 1 0 3.730148 -1.227588 0.853885 8 1 0 1.800913 -2.499385 -0.085862 9 1 0 1.775841 2.506735 -0.036672 10 1 0 3.713838 1.235835 0.886868 11 6 0 -0.481676 -1.411152 -0.988980 12 1 0 -0.591715 -2.464360 -0.756878 13 1 0 -1.176700 -1.092329 -1.759794 14 6 0 -0.484829 1.414584 -0.986941 15 1 0 -0.603942 2.466934 -0.756795 16 1 0 -1.173840 1.088611 -1.760916 17 16 0 -1.816003 -0.007071 0.368551 18 8 0 -3.130467 0.021056 -0.182426 19 8 0 -1.427385 -0.028355 1.738188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079270 0.6993221 0.6528461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6161470823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007473 0.000456 -0.000314 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.402788034012E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028701 -0.000142186 -0.000121290 2 6 0.000091319 -0.000045022 0.000033294 3 6 -0.000415792 -0.000322957 -0.000071561 4 6 -0.001081379 0.000391409 0.000175005 5 6 0.000208246 0.000003086 0.000089751 6 6 -0.000119320 0.000132688 0.000099583 7 1 -0.000009442 -0.000010450 0.000019199 8 1 -0.000058697 -0.000041147 0.000116262 9 1 0.000017409 0.000016790 -0.000024093 10 1 0.000061366 0.000029132 -0.000083423 11 6 0.000472540 0.000120183 -0.000202028 12 1 -0.000155149 0.000008551 -0.000037357 13 1 0.000065003 -0.000003020 -0.000103713 14 6 0.000541579 -0.000399729 -0.000419200 15 1 -0.000140691 -0.000153030 0.000115885 16 1 -0.000027827 0.000274135 0.000221839 17 16 0.000698662 0.000352948 0.000331869 18 8 -0.000059137 -0.000271927 -0.000194137 19 8 -0.000059989 0.000060546 0.000054117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081379 RMS 0.000257714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660615 RMS 0.000169180 Search for a saddle point. Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03814 0.00161 0.00647 0.00766 0.00882 Eigenvalues --- 0.00989 0.01234 0.01426 0.01559 0.01866 Eigenvalues --- 0.02003 0.02061 0.02226 0.02236 0.02387 Eigenvalues --- 0.02738 0.02918 0.03033 0.03081 0.03796 Eigenvalues --- 0.04135 0.06734 0.07708 0.09093 0.10263 Eigenvalues --- 0.10423 0.10926 0.11076 0.11107 0.13519 Eigenvalues --- 0.14665 0.14745 0.16199 0.23405 0.24874 Eigenvalues --- 0.25954 0.26186 0.27162 0.27444 0.27632 Eigenvalues --- 0.27955 0.30702 0.38090 0.38511 0.41716 Eigenvalues --- 0.50503 0.53917 0.63900 0.65735 0.67634 Eigenvalues --- 0.72025 Eigenvectors required to have negative eigenvalues: R15 D28 A27 R19 D30 1 0.48274 0.34987 0.32212 0.30361 0.28951 D21 D18 D41 D45 D43 1 -0.28726 -0.22806 -0.21988 0.12778 0.11586 RFO step: Lambda0=1.118288279D-06 Lambda=-5.33606545D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01220561 RMS(Int)= 0.00007252 Iteration 2 RMS(Cart)= 0.00008855 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.00009 0.00000 -0.00021 -0.00020 2.56041 R2 2.73596 0.00014 0.00000 0.00027 0.00028 2.73624 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75373 0.00006 0.00000 0.00022 0.00021 2.75394 R5 2.05957 0.00001 0.00000 0.00002 0.00002 2.05959 R6 2.75797 0.00021 0.00000 0.00059 0.00057 2.75854 R7 2.59833 -0.00060 0.00000 -0.00132 -0.00134 2.59699 R8 2.75338 0.00019 0.00000 0.00042 0.00041 2.75380 R9 2.59770 -0.00066 0.00000 -0.00053 -0.00052 2.59718 R10 2.56057 -0.00005 0.00000 -0.00016 -0.00015 2.56042 R11 2.05956 0.00001 0.00000 0.00002 0.00002 2.05958 R12 2.05887 0.00002 0.00000 0.00003 0.00003 2.05890 R13 2.04861 0.00002 0.00000 -0.00018 -0.00018 2.04843 R14 2.05178 -0.00011 0.00000 0.00022 0.00023 2.05201 R15 4.46982 -0.00021 0.00000 0.00591 0.00590 4.47572 R16 4.67353 0.00032 0.00000 0.01353 0.01353 4.68706 R17 2.04806 -0.00007 0.00000 0.00052 0.00052 2.04859 R18 2.05280 -0.00033 0.00000 -0.00058 -0.00057 2.05223 R19 4.68542 -0.00016 0.00000 -0.00244 -0.00243 4.68299 R20 2.69389 0.00007 0.00000 0.00031 0.00031 2.69420 R21 2.69071 0.00002 0.00000 0.00011 0.00011 2.69082 A1 2.10484 0.00000 0.00000 -0.00004 -0.00005 2.10479 A2 2.12261 0.00000 0.00000 0.00009 0.00009 2.12271 A3 2.05573 0.00000 0.00000 -0.00006 -0.00005 2.05568 A4 2.11918 -0.00002 0.00000 -0.00011 -0.00014 2.11904 A5 2.11934 0.00000 0.00000 0.00010 0.00012 2.11946 A6 2.04450 0.00001 0.00000 0.00005 0.00007 2.04457 A7 2.05868 0.00009 0.00000 0.00027 0.00025 2.05892 A8 2.11828 -0.00006 0.00000 0.00006 0.00012 2.11840 A9 2.09186 -0.00004 0.00000 -0.00028 -0.00030 2.09156 A10 2.05975 -0.00015 0.00000 -0.00044 -0.00047 2.05928 A11 2.08976 0.00022 0.00000 0.00134 0.00134 2.09109 A12 2.11886 -0.00006 0.00000 -0.00040 -0.00036 2.11850 A13 2.11883 0.00003 0.00000 0.00018 0.00016 2.11899 A14 2.04469 -0.00001 0.00000 -0.00016 -0.00015 2.04455 A15 2.11955 -0.00002 0.00000 -0.00005 -0.00004 2.11952 A16 2.10457 0.00005 0.00000 0.00014 0.00013 2.10470 A17 2.05586 -0.00002 0.00000 -0.00016 -0.00015 2.05571 A18 2.12274 -0.00002 0.00000 0.00002 0.00003 2.12277 A19 2.11201 0.00011 0.00000 0.00322 0.00322 2.11523 A20 2.16733 -0.00011 0.00000 -0.00052 -0.00053 2.16681 A21 1.60117 -0.00059 0.00000 -0.00602 -0.00605 1.59512 A22 1.95228 0.00007 0.00000 -0.00127 -0.00128 1.95100 A23 1.97857 0.00015 0.00000 -0.00212 -0.00210 1.97647 A24 2.11669 -0.00001 0.00000 -0.00201 -0.00201 2.11468 A25 2.16250 0.00019 0.00000 0.00450 0.00451 2.16701 A26 1.95300 -0.00012 0.00000 -0.00229 -0.00229 1.95071 A27 1.25029 -0.00059 0.00000 -0.00186 -0.00187 1.24842 A28 1.18456 0.00021 0.00000 0.00265 0.00266 1.18722 A29 1.88604 -0.00031 0.00000 -0.01555 -0.01559 1.87045 A30 1.97059 0.00007 0.00000 0.01196 0.01202 1.98262 A31 0.91201 0.00010 0.00000 0.00109 0.00111 0.91312 A32 1.48509 -0.00019 0.00000 -0.01060 -0.01057 1.47451 A33 2.41992 0.00003 0.00000 0.01134 0.01136 2.43128 A34 1.46877 -0.00012 0.00000 0.00389 0.00396 1.47273 A35 2.43729 0.00011 0.00000 -0.00575 -0.00582 2.43148 A36 2.24432 0.00004 0.00000 -0.00052 -0.00051 2.24381 D1 0.02473 0.00003 0.00000 0.00283 0.00283 0.02756 D2 -3.13672 0.00007 0.00000 0.00548 0.00548 -3.13124 D3 -3.12079 0.00001 0.00000 0.00088 0.00088 -3.11991 D4 0.00095 0.00005 0.00000 0.00353 0.00353 0.00448 D5 -0.00532 0.00002 0.00000 0.00766 0.00766 0.00233 D6 3.13024 0.00005 0.00000 0.00856 0.00856 3.13881 D7 3.14005 0.00004 0.00000 0.00953 0.00953 -3.13361 D8 -0.00757 0.00007 0.00000 0.01044 0.01044 0.00286 D9 -0.01581 -0.00007 0.00000 -0.01514 -0.01514 -0.03095 D10 -2.97576 0.00001 0.00000 -0.01549 -0.01550 -2.99125 D11 -3.13837 -0.00010 0.00000 -0.01768 -0.01768 3.12713 D12 0.18487 -0.00002 0.00000 -0.01804 -0.01804 0.16683 D13 -0.01126 0.00006 0.00000 0.01709 0.01709 0.00583 D14 -2.97139 0.00001 0.00000 0.01407 0.01407 -2.95732 D15 2.95153 -0.00002 0.00000 0.01748 0.01748 2.96902 D16 -0.00860 -0.00007 0.00000 0.01446 0.01447 0.00587 D17 0.09708 0.00008 0.00000 -0.00332 -0.00332 0.09377 D18 -2.67705 -0.00017 0.00000 -0.00798 -0.00798 -2.68504 D19 2.16987 -0.00011 0.00000 -0.00898 -0.00897 2.16090 D20 -2.85946 0.00015 0.00000 -0.00375 -0.00373 -2.86320 D21 0.64959 -0.00010 0.00000 -0.00840 -0.00840 0.64118 D22 -0.78668 -0.00004 0.00000 -0.00940 -0.00939 -0.79607 D23 0.03053 -0.00002 0.00000 -0.00742 -0.00742 0.02311 D24 -3.12664 -0.00006 0.00000 -0.00919 -0.00919 -3.13583 D25 2.98748 0.00006 0.00000 -0.00416 -0.00417 2.98331 D26 -0.16969 0.00002 0.00000 -0.00593 -0.00594 -0.17563 D27 2.86829 -0.00019 0.00000 -0.00776 -0.00777 2.86053 D28 -0.63863 -0.00001 0.00000 -0.00754 -0.00753 -0.64616 D29 -0.08554 -0.00023 0.00000 -0.01089 -0.01089 -0.09642 D30 2.69072 -0.00005 0.00000 -0.01067 -0.01065 2.68007 D31 -0.02281 -0.00003 0.00000 -0.00510 -0.00510 -0.02791 D32 3.12505 -0.00006 0.00000 -0.00605 -0.00604 3.11900 D33 3.13504 0.00002 0.00000 -0.00326 -0.00326 3.13178 D34 -0.00029 -0.00001 0.00000 -0.00420 -0.00420 -0.00449 D35 1.34133 0.00026 0.00000 0.00509 0.00509 1.34643 D36 2.66123 0.00038 0.00000 0.01862 0.01858 2.67981 D37 -1.03509 0.00011 0.00000 0.01265 0.01261 -1.02247 D38 -2.75897 0.00011 0.00000 0.00473 0.00476 -2.75421 D39 -1.43907 0.00023 0.00000 0.01826 0.01824 -1.42083 D40 1.14780 -0.00004 0.00000 0.01229 0.01228 1.16007 D41 1.51496 -0.00019 0.00000 0.00050 0.00048 1.51544 D42 -1.96197 -0.00001 0.00000 0.00060 0.00059 -1.96138 D43 -1.69689 -0.00020 0.00000 0.00445 0.00446 -1.69242 D44 -2.11419 0.00000 0.00000 0.00787 0.00789 -2.10630 D45 2.62777 0.00015 0.00000 0.02439 0.02440 2.65217 D46 0.04506 0.00012 0.00000 0.02728 0.02723 0.07229 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.054419 0.001800 NO RMS Displacement 0.012217 0.001200 NO Predicted change in Energy=-2.630602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793115 -0.967052 0.218380 2 6 0 1.709521 -1.410100 -0.463761 3 6 0 0.626568 -0.509246 -0.837211 4 6 0 0.722161 0.886242 -0.419637 5 6 0 1.897944 1.294230 0.338419 6 6 0 2.890281 0.418340 0.628046 7 1 0 3.613913 -1.633321 0.481932 8 1 0 1.617799 -2.451920 -0.770446 9 1 0 1.952561 2.337821 0.647898 10 1 0 3.780471 0.724498 1.176575 11 6 0 -0.547113 -0.984207 -1.371537 12 1 0 -0.737317 -2.048350 -1.451818 13 1 0 -1.197046 -0.408357 -2.023541 14 6 0 -0.364563 1.716395 -0.556627 15 1 0 -0.416589 2.663590 -0.031926 16 1 0 -1.058751 1.679530 -1.390968 17 16 0 -1.814780 0.066019 0.331282 18 8 0 -3.112149 0.316986 -0.203973 19 8 0 -1.462897 -0.354531 1.645383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354910 0.000000 3 C 2.453118 1.457323 0.000000 4 C 2.851423 2.500002 1.459758 0.000000 5 C 2.434982 2.827082 2.500206 1.457247 0.000000 6 C 1.447957 2.435041 2.851629 2.453021 1.354917 7 H 1.089533 2.137960 3.453681 3.939956 3.396424 8 H 2.136346 1.089889 2.181966 3.473983 3.916848 9 H 3.437034 3.916856 3.474133 2.181879 1.089882 10 H 2.180447 3.396475 3.940122 3.453594 2.137991 11 C 3.699359 2.469381 1.374270 2.452703 3.754135 12 H 4.052494 2.714891 2.146337 3.436175 4.617617 13 H 4.610828 3.447395 2.177871 2.816354 4.249308 14 C 4.215739 3.753054 2.452457 1.374369 2.469467 15 H 4.852465 4.615384 3.435629 2.146168 2.714658 16 H 4.942800 4.250748 2.817391 2.178174 3.446924 17 S 4.723629 3.902783 2.767035 2.769966 3.910610 18 O 6.057993 5.128238 3.880935 3.882332 5.133248 19 O 4.530469 3.953093 3.248549 3.252430 3.965074 6 7 8 9 10 6 C 0.000000 7 H 2.180436 0.000000 8 H 3.437059 2.494600 0.000000 9 H 2.136380 4.307853 5.006534 0.000000 10 H 1.089521 2.463651 4.307861 2.494707 0.000000 11 C 4.216770 4.601178 2.683717 4.621943 5.304765 12 H 4.854879 4.779628 2.484695 5.557224 5.916717 13 H 4.941718 5.560869 3.697262 4.959647 6.024929 14 C 3.698973 5.303534 4.620641 2.684421 4.600995 15 H 4.051185 5.913750 5.554510 2.486194 4.778689 16 H 4.611060 6.026320 4.961638 3.695717 5.560795 17 S 4.727556 5.690444 4.397319 4.410690 5.696924 18 O 6.060668 7.036624 5.510004 5.519126 7.041320 19 O 4.536789 5.363107 4.441391 4.461960 5.373731 11 12 13 14 15 11 C 0.000000 12 H 1.083984 0.000000 13 H 1.085875 1.796607 0.000000 14 C 2.826775 3.887623 2.712828 0.000000 15 H 3.888189 4.931667 3.743327 1.084065 0.000000 16 H 2.712498 3.742207 2.185988 1.085993 1.796592 17 S 2.368448 2.968321 2.480286 2.369652 2.972244 18 O 3.104146 3.576558 2.739447 3.103537 3.578015 19 O 3.215114 3.603907 3.678937 3.216196 3.607932 16 17 18 19 16 H 0.000000 17 S 2.478133 0.000000 18 O 2.735311 1.425711 0.000000 19 O 3.676977 1.423919 2.567311 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.853309 -0.728662 0.444148 2 6 0 1.799426 -1.413955 -0.061309 3 6 0 0.656295 -0.725592 -0.647138 4 6 0 0.658734 0.734145 -0.639667 5 6 0 1.807289 1.413105 -0.053661 6 6 0 2.857969 0.719285 0.446822 7 1 0 3.718516 -1.240060 0.864827 8 1 0 1.777318 -2.503620 -0.061560 9 1 0 1.792271 2.502879 -0.050369 10 1 0 3.727624 1.223573 0.866881 11 6 0 -0.484683 -1.405647 -0.999720 12 1 0 -0.602583 -2.459331 -0.774173 13 1 0 -1.174911 -1.079112 -1.771786 14 6 0 -0.482373 1.421048 -0.978676 15 1 0 -0.596348 2.472209 -0.739370 16 1 0 -1.175946 1.106795 -1.753003 17 16 0 -1.813546 -0.002336 0.369363 18 8 0 -3.127182 0.004540 -0.184680 19 8 0 -1.428444 -0.013078 1.740175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066027 0.6999867 0.6534842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6427785248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000418 -0.000052 0.001109 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.400435584567E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025087 -0.000059541 0.000008732 2 6 0.000023849 -0.000020403 0.000023126 3 6 -0.000124105 -0.000081239 -0.000088271 4 6 -0.000334501 0.000098640 0.000061917 5 6 0.000042942 -0.000020458 0.000098177 6 6 -0.000009170 0.000057481 -0.000009946 7 1 0.000003969 -0.000000237 -0.000005328 8 1 0.000033567 0.000009458 -0.000060884 9 1 0.000006368 0.000007232 -0.000009044 10 1 -0.000005398 -0.000003281 0.000024238 11 6 0.000067371 -0.000019092 0.000031381 12 1 -0.000010863 -0.000009806 0.000005644 13 1 0.000000806 0.000021363 0.000022247 14 6 0.000192948 0.000059040 -0.000231193 15 1 -0.000038914 -0.000044460 0.000008213 16 1 0.000007417 -0.000040185 0.000096087 17 16 0.000124618 0.000076091 0.000102243 18 8 0.000011012 -0.000015714 -0.000050515 19 8 0.000033171 -0.000014891 -0.000026824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334501 RMS 0.000076620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191280 RMS 0.000053992 Search for a saddle point. Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03999 0.00566 0.00695 0.00718 0.00844 Eigenvalues --- 0.00989 0.01235 0.01398 0.01558 0.01876 Eigenvalues --- 0.02003 0.02085 0.02228 0.02249 0.02405 Eigenvalues --- 0.02749 0.02933 0.03033 0.03080 0.03796 Eigenvalues --- 0.04155 0.06865 0.07838 0.09117 0.10354 Eigenvalues --- 0.10476 0.10926 0.11076 0.11107 0.13519 Eigenvalues --- 0.14666 0.14750 0.16212 0.23415 0.24913 Eigenvalues --- 0.25952 0.26187 0.27163 0.27443 0.27644 Eigenvalues --- 0.27955 0.30691 0.38130 0.38513 0.41719 Eigenvalues --- 0.50503 0.53917 0.63906 0.65738 0.67686 Eigenvalues --- 0.72023 Eigenvectors required to have negative eigenvalues: R15 D28 A27 R19 D21 1 0.48587 0.34872 0.31963 0.30478 -0.29067 D30 D18 D41 D45 D43 1 0.28953 -0.23254 -0.21635 0.12338 0.11613 RFO step: Lambda0=4.136385297D-10 Lambda=-5.43560753D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445957 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 -0.00002 0.00000 -0.00004 -0.00004 2.56037 R2 2.73624 0.00005 0.00000 0.00011 0.00011 2.73635 R3 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R4 2.75394 0.00003 0.00000 0.00005 0.00005 2.75399 R5 2.05959 0.00001 0.00000 0.00001 0.00001 2.05960 R6 2.75854 0.00007 0.00000 0.00036 0.00036 2.75890 R7 2.59699 -0.00016 0.00000 -0.00008 -0.00008 2.59691 R8 2.75380 0.00008 0.00000 0.00019 0.00019 2.75399 R9 2.59718 -0.00019 0.00000 -0.00032 -0.00032 2.59686 R10 2.56042 -0.00001 0.00000 -0.00006 -0.00006 2.56036 R11 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R12 2.05890 0.00001 0.00000 0.00003 0.00003 2.05892 R13 2.04843 0.00001 0.00000 0.00007 0.00007 2.04850 R14 2.05201 -0.00003 0.00000 -0.00005 -0.00005 2.05196 R15 4.47572 -0.00005 0.00000 -0.00032 -0.00032 4.47540 R16 4.68706 0.00005 0.00000 -0.00056 -0.00056 4.68650 R17 2.04859 -0.00003 0.00000 -0.00014 -0.00014 2.04845 R18 2.05223 -0.00013 0.00000 -0.00016 -0.00016 2.05207 R19 4.68299 -0.00004 0.00000 0.00084 0.00084 4.68383 R20 2.69420 0.00001 0.00000 -0.00003 -0.00003 2.69418 R21 2.69082 -0.00001 0.00000 -0.00003 -0.00003 2.69079 A1 2.10479 0.00000 0.00000 0.00000 0.00000 2.10479 A2 2.12271 0.00000 0.00000 0.00003 0.00003 2.12273 A3 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05566 A4 2.11904 0.00000 0.00000 0.00005 0.00004 2.11908 A5 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 A6 2.04457 0.00000 0.00000 -0.00007 -0.00007 2.04450 A7 2.05892 0.00003 0.00000 0.00011 0.00011 2.05903 A8 2.11840 -0.00002 0.00000 0.00002 0.00002 2.11842 A9 2.09156 -0.00002 0.00000 -0.00032 -0.00033 2.09123 A10 2.05928 -0.00005 0.00000 -0.00020 -0.00020 2.05908 A11 2.09109 0.00007 0.00000 0.00005 0.00005 2.09114 A12 2.11850 -0.00001 0.00000 0.00002 0.00003 2.11853 A13 2.11899 0.00001 0.00000 0.00008 0.00008 2.11907 A14 2.04455 -0.00001 0.00000 -0.00007 -0.00007 2.04448 A15 2.11952 -0.00001 0.00000 -0.00001 -0.00001 2.11950 A16 2.10470 0.00002 0.00000 0.00008 0.00008 2.10478 A17 2.05571 -0.00001 0.00000 -0.00006 -0.00005 2.05565 A18 2.12277 -0.00001 0.00000 -0.00003 -0.00003 2.12274 A19 2.11523 0.00002 0.00000 -0.00016 -0.00016 2.11508 A20 2.16681 -0.00003 0.00000 0.00019 0.00018 2.16699 A21 1.59512 -0.00018 0.00000 -0.00110 -0.00110 1.59402 A22 1.95100 0.00003 0.00000 0.00004 0.00003 1.95104 A23 1.97647 0.00007 0.00000 0.00125 0.00125 1.97772 A24 2.11468 0.00000 0.00000 0.00067 0.00067 2.11536 A25 2.16701 0.00007 0.00000 -0.00018 -0.00018 2.16682 A26 1.95071 -0.00004 0.00000 0.00023 0.00023 1.95094 A27 1.24842 -0.00017 0.00000 -0.00231 -0.00231 1.24611 A28 1.18722 0.00006 0.00000 -0.00055 -0.00055 1.18667 A29 1.87045 -0.00006 0.00000 -0.00096 -0.00096 1.86949 A30 1.98262 -0.00001 0.00000 -0.00134 -0.00134 1.98128 A31 0.91312 0.00002 0.00000 -0.00062 -0.00062 0.91250 A32 1.47451 -0.00004 0.00000 -0.00084 -0.00084 1.47367 A33 2.43128 -0.00002 0.00000 -0.00132 -0.00132 2.42996 A34 1.47273 -0.00006 0.00000 0.00011 0.00011 1.47284 A35 2.43148 0.00003 0.00000 0.00082 0.00082 2.43230 A36 2.24381 0.00004 0.00000 0.00097 0.00097 2.24478 D1 0.02756 -0.00001 0.00000 -0.00202 -0.00202 0.02553 D2 -3.13124 -0.00001 0.00000 -0.00266 -0.00266 -3.13390 D3 -3.11991 -0.00001 0.00000 -0.00117 -0.00117 -3.12108 D4 0.00448 -0.00001 0.00000 -0.00182 -0.00182 0.00267 D5 0.00233 -0.00002 0.00000 -0.00201 -0.00201 0.00032 D6 3.13881 -0.00001 0.00000 -0.00162 -0.00163 3.13718 D7 -3.13361 -0.00002 0.00000 -0.00283 -0.00283 -3.13644 D8 0.00286 -0.00001 0.00000 -0.00244 -0.00244 0.00042 D9 -0.03095 0.00004 0.00000 0.00545 0.00545 -0.02550 D10 -2.99125 0.00008 0.00000 0.00670 0.00670 -2.98455 D11 3.12713 0.00004 0.00000 0.00607 0.00607 3.13320 D12 0.16683 0.00007 0.00000 0.00732 0.00732 0.17415 D13 0.00583 -0.00004 0.00000 -0.00493 -0.00493 0.00089 D14 -2.95732 -0.00006 0.00000 -0.00418 -0.00418 -2.96150 D15 2.96902 -0.00008 0.00000 -0.00613 -0.00613 2.96289 D16 0.00587 -0.00009 0.00000 -0.00537 -0.00537 0.00050 D17 0.09377 0.00002 0.00000 0.00074 0.00074 0.09451 D18 -2.68504 -0.00007 0.00000 0.00051 0.00051 -2.68453 D19 2.16090 -0.00001 0.00000 0.00144 0.00144 2.16234 D20 -2.86320 0.00005 0.00000 0.00196 0.00196 -2.86123 D21 0.64118 -0.00004 0.00000 0.00174 0.00174 0.64292 D22 -0.79607 0.00001 0.00000 0.00266 0.00266 -0.79340 D23 0.02311 0.00002 0.00000 0.00116 0.00116 0.02428 D24 -3.13583 0.00000 0.00000 0.00121 0.00121 -3.13462 D25 2.98331 0.00004 0.00000 0.00039 0.00039 2.98371 D26 -0.17563 0.00003 0.00000 0.00044 0.00044 -0.17519 D27 2.86053 -0.00003 0.00000 0.00095 0.00095 2.86147 D28 -0.64616 0.00007 0.00000 0.00353 0.00353 -0.64264 D29 -0.09642 -0.00004 0.00000 0.00176 0.00176 -0.09467 D30 2.68007 0.00006 0.00000 0.00434 0.00434 2.68441 D31 -0.02791 0.00002 0.00000 0.00238 0.00238 -0.02553 D32 3.11900 0.00000 0.00000 0.00198 0.00198 3.12098 D33 3.13178 0.00003 0.00000 0.00233 0.00233 3.13411 D34 -0.00449 0.00002 0.00000 0.00192 0.00192 -0.00257 D35 1.34643 0.00008 0.00000 0.00060 0.00060 1.34703 D36 2.67981 0.00006 0.00000 0.00098 0.00097 2.68078 D37 -1.02247 0.00004 0.00000 -0.00036 -0.00036 -1.02283 D38 -2.75421 0.00003 0.00000 0.00024 0.00024 -2.75397 D39 -1.42083 0.00002 0.00000 0.00061 0.00061 -1.42022 D40 1.16007 -0.00001 0.00000 -0.00072 -0.00072 1.15935 D41 1.51544 -0.00009 0.00000 -0.00107 -0.00107 1.51436 D42 -1.96138 0.00001 0.00000 0.00139 0.00139 -1.95999 D43 -1.69242 -0.00008 0.00000 -0.00255 -0.00255 -1.69497 D44 -2.10630 -0.00002 0.00000 -0.00269 -0.00269 -2.10899 D45 2.65217 -0.00002 0.00000 -0.00158 -0.00158 2.65059 D46 0.07229 -0.00004 0.00000 -0.00538 -0.00538 0.06691 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017453 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-2.717590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792155 -0.967360 0.218228 2 6 0 1.710708 -1.409655 -0.467752 3 6 0 0.626491 -0.509456 -0.839204 4 6 0 0.721612 0.886186 -0.421374 5 6 0 1.895433 1.293281 0.340389 6 6 0 2.886855 0.417052 0.631971 7 1 0 3.613394 -1.633294 0.481266 8 1 0 1.621953 -2.450180 -0.779682 9 1 0 1.949270 2.336575 0.651035 10 1 0 3.774702 0.722229 1.184856 11 6 0 -0.548233 -0.985179 -1.370441 12 1 0 -0.738356 -2.049505 -1.448928 13 1 0 -1.199811 -0.410303 -2.021621 14 6 0 -0.364293 1.716695 -0.560967 15 1 0 -0.417438 2.664379 -0.037411 16 1 0 -1.058123 1.677894 -1.395411 17 16 0 -1.810239 0.069263 0.333744 18 8 0 -3.108906 0.318486 -0.199135 19 8 0 -1.454045 -0.350541 1.646904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354887 0.000000 3 C 2.453150 1.457348 0.000000 4 C 2.851644 2.500269 1.459947 0.000000 5 C 2.435063 2.827203 2.500303 1.457349 0.000000 6 C 1.448015 2.435070 2.851670 2.453141 1.354886 7 H 1.089537 2.137957 3.453729 3.940170 3.396480 8 H 2.136341 1.089895 2.181948 3.474239 3.916995 9 H 3.437116 3.916993 3.474256 2.181934 1.089891 10 H 2.180477 3.396485 3.940191 3.453725 2.137961 11 C 3.698970 2.469381 1.374227 2.452598 3.753641 12 H 4.051538 2.714780 2.146234 3.435936 4.616570 13 H 4.611185 3.447367 2.177916 2.816653 4.249920 14 C 4.215977 3.753450 2.452512 1.374199 2.469430 15 H 4.853491 4.616487 3.435969 2.146354 2.715146 16 H 4.942251 4.249699 2.816343 2.177844 3.447379 17 S 4.719106 3.902136 2.765570 2.765472 3.902598 18 O 6.053934 5.127115 3.879223 3.878730 5.126863 19 O 4.522366 3.950842 3.245707 3.246652 3.953243 6 7 8 9 10 6 C 0.000000 7 H 2.180479 0.000000 8 H 3.437115 2.494621 0.000000 9 H 2.136352 4.307899 5.006707 0.000000 10 H 1.089535 2.463645 4.307890 2.494650 0.000000 11 C 4.216127 4.600870 2.684199 4.621465 5.304012 12 H 4.853473 4.778767 2.485857 5.556157 5.914983 13 H 4.942358 5.561213 3.696736 4.960357 6.025769 14 C 3.698937 5.303836 4.621240 2.684358 4.600885 15 H 4.051778 5.914949 5.555969 2.486509 4.779113 16 H 4.611166 6.025691 4.960133 3.696785 5.561229 17 S 4.719384 5.686498 4.400824 4.401737 5.687031 18 O 6.053892 7.032902 5.512129 5.511863 7.032959 19 O 4.523571 5.355661 4.445061 4.449146 5.357622 11 12 13 14 15 11 C 0.000000 12 H 1.084019 0.000000 13 H 1.085851 1.796637 0.000000 14 C 2.826518 3.887501 2.712143 0.000000 15 H 3.887589 4.931133 3.742039 1.083992 0.000000 16 H 2.711563 3.741473 2.184670 1.085910 1.796605 17 S 2.368281 2.969181 2.479990 2.367551 2.968547 18 O 3.102990 3.576154 2.738108 3.101422 3.573985 19 O 3.213663 3.603175 3.677809 3.214921 3.605719 16 17 18 19 16 H 0.000000 17 S 2.478578 0.000000 18 O 2.735833 1.425696 0.000000 19 O 3.677904 1.423902 2.567883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.852192 -0.724381 0.446122 2 6 0 1.801208 -1.413422 -0.060213 3 6 0 0.655800 -0.729177 -0.646481 4 6 0 0.655768 0.730770 -0.644810 5 6 0 1.801645 1.413780 -0.058014 6 6 0 2.852500 0.723634 0.447077 7 1 0 3.718604 -1.232660 0.868108 8 1 0 1.783436 -2.503172 -0.061437 9 1 0 1.784386 2.503534 -0.057984 10 1 0 3.719307 1.230985 0.869366 11 6 0 -0.485301 -1.412150 -0.992798 12 1 0 -0.601613 -2.464715 -0.761117 13 1 0 -1.177716 -1.090543 -1.764941 14 6 0 -0.485569 1.414366 -0.989002 15 1 0 -0.602080 2.466414 -0.755211 16 1 0 -1.178393 1.094123 -1.761427 17 16 0 -1.810415 -0.000236 0.370773 18 8 0 -3.125346 0.001490 -0.180191 19 8 0 -1.420749 -0.004080 1.740315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049898 0.7013118 0.6548211 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7228462162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002294 -0.000386 -0.000421 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.400191930680E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008955 0.000016569 0.000013817 2 6 -0.000013666 0.000009970 -0.000015157 3 6 0.000037721 0.000047766 0.000051300 4 6 0.000100814 -0.000078115 -0.000008472 5 6 -0.000027819 0.000001334 -0.000019340 6 6 0.000013514 -0.000020732 -0.000005540 7 1 0.000002598 0.000002381 -0.000004766 8 1 -0.000003091 -0.000000114 0.000003372 9 1 -0.000007870 -0.000004184 0.000013142 10 1 0.000000211 -0.000000369 -0.000001526 11 6 -0.000004184 -0.000020085 -0.000006119 12 1 -0.000007403 0.000004757 -0.000014270 13 1 -0.000014661 0.000009707 0.000009384 14 6 -0.000041522 0.000039383 -0.000021799 15 1 0.000008960 0.000009883 -0.000001417 16 1 0.000004530 0.000023615 -0.000016684 17 16 -0.000022426 -0.000052437 -0.000023870 18 8 -0.000010968 -0.000008473 0.000027773 19 8 -0.000023693 0.000019144 0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100814 RMS 0.000025780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075330 RMS 0.000016359 Search for a saddle point. Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03951 0.00564 0.00672 0.00750 0.00841 Eigenvalues --- 0.00989 0.01230 0.01440 0.01564 0.01875 Eigenvalues --- 0.01990 0.02159 0.02229 0.02258 0.02414 Eigenvalues --- 0.02763 0.02950 0.03033 0.03082 0.03798 Eigenvalues --- 0.04164 0.06937 0.07948 0.09124 0.10374 Eigenvalues --- 0.10574 0.10926 0.11077 0.11107 0.13533 Eigenvalues --- 0.14666 0.14753 0.16215 0.23419 0.24931 Eigenvalues --- 0.25954 0.26187 0.27167 0.27442 0.27651 Eigenvalues --- 0.27955 0.30715 0.38207 0.38514 0.41721 Eigenvalues --- 0.50504 0.53921 0.63906 0.65738 0.67774 Eigenvalues --- 0.72029 Eigenvectors required to have negative eigenvalues: R15 D28 A27 R19 D30 1 0.48601 0.35276 0.31361 0.30613 0.29524 D21 D18 D41 D45 D43 1 -0.28747 -0.23365 -0.21797 0.12609 0.11250 RFO step: Lambda0=2.678191858D-08 Lambda=-4.79610951D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099427 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56037 0.00001 0.00000 0.00005 0.00005 2.56041 R2 2.73635 -0.00002 0.00000 -0.00008 -0.00008 2.73628 R3 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75399 -0.00001 0.00000 -0.00009 -0.00009 2.75390 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75890 -0.00005 0.00000 -0.00024 -0.00024 2.75866 R7 2.59691 0.00005 0.00000 0.00011 0.00011 2.59702 R8 2.75399 -0.00002 0.00000 -0.00011 -0.00011 2.75388 R9 2.59686 0.00008 0.00000 0.00023 0.00023 2.59708 R10 2.56036 0.00001 0.00000 0.00006 0.00006 2.56042 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R14 2.05196 0.00001 0.00000 0.00007 0.00007 2.05203 R15 4.47540 0.00002 0.00000 -0.00081 -0.00081 4.47460 R16 4.68650 -0.00002 0.00000 -0.00147 -0.00147 4.68504 R17 2.04845 0.00001 0.00000 0.00004 0.00004 2.04849 R18 2.05207 0.00001 0.00000 -0.00001 -0.00001 2.05206 R19 4.68383 0.00005 0.00000 0.00252 0.00252 4.68635 R20 2.69418 0.00000 0.00000 0.00009 0.00009 2.69426 R21 2.69079 0.00001 0.00000 0.00010 0.00010 2.69089 A1 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10476 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05566 0.00000 0.00000 0.00003 0.00003 2.05568 A4 2.11908 0.00000 0.00000 -0.00003 -0.00003 2.11905 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11948 A6 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A7 2.05903 0.00000 0.00000 0.00006 0.00006 2.05910 A8 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A9 2.09123 0.00000 0.00000 -0.00010 -0.00010 2.09113 A10 2.05908 0.00001 0.00000 0.00003 0.00003 2.05911 A11 2.09114 -0.00001 0.00000 -0.00002 -0.00002 2.09113 A12 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11850 A13 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A14 2.04448 0.00000 0.00000 0.00005 0.00005 2.04453 A15 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A16 2.10478 -0.00001 0.00000 -0.00002 -0.00002 2.10476 A17 2.05565 0.00000 0.00000 0.00003 0.00003 2.05569 A18 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A19 2.11508 0.00000 0.00000 0.00012 0.00012 2.11520 A20 2.16699 0.00001 0.00000 -0.00009 -0.00009 2.16691 A21 1.59402 0.00004 0.00000 0.00060 0.00060 1.59462 A22 1.95104 -0.00001 0.00000 -0.00017 -0.00017 1.95087 A23 1.97772 -0.00002 0.00000 0.00007 0.00007 1.97779 A24 2.11536 0.00000 0.00000 -0.00020 -0.00020 2.11516 A25 2.16682 -0.00001 0.00000 0.00004 0.00004 2.16686 A26 1.95094 0.00001 0.00000 -0.00003 -0.00003 1.95091 A27 1.24611 0.00004 0.00000 -0.00051 -0.00051 1.24560 A28 1.18667 -0.00002 0.00000 -0.00012 -0.00012 1.18655 A29 1.86949 0.00002 0.00000 -0.00012 -0.00012 1.86937 A30 1.98128 0.00002 0.00000 0.00159 0.00159 1.98287 A31 0.91250 -0.00001 0.00000 -0.00008 -0.00008 0.91242 A32 1.47367 0.00001 0.00000 -0.00010 -0.00010 1.47357 A33 2.42996 0.00002 0.00000 0.00176 0.00176 2.43172 A34 1.47284 0.00003 0.00000 0.00080 0.00080 1.47364 A35 2.43230 -0.00001 0.00000 -0.00087 -0.00087 2.43143 A36 2.24478 -0.00003 0.00000 -0.00096 -0.00096 2.24381 D1 0.02553 0.00000 0.00000 0.00025 0.00025 0.02578 D2 -3.13390 0.00000 0.00000 0.00010 0.00010 -3.13380 D3 -3.12108 0.00000 0.00000 0.00026 0.00026 -3.12082 D4 0.00267 0.00000 0.00000 0.00011 0.00011 0.00278 D5 0.00032 0.00000 0.00000 -0.00048 -0.00048 -0.00016 D6 3.13718 0.00000 0.00000 -0.00061 -0.00061 3.13657 D7 -3.13644 0.00000 0.00000 -0.00050 -0.00050 -3.13693 D8 0.00042 0.00000 0.00000 -0.00062 -0.00062 -0.00020 D9 -0.02550 0.00000 0.00000 0.00069 0.00069 -0.02481 D10 -2.98455 -0.00001 0.00000 0.00035 0.00035 -2.98420 D11 3.13320 0.00000 0.00000 0.00083 0.00083 3.13403 D12 0.17415 -0.00001 0.00000 0.00049 0.00049 0.17464 D13 0.00089 -0.00001 0.00000 -0.00136 -0.00136 -0.00047 D14 -2.96150 -0.00001 0.00000 -0.00126 -0.00126 -2.96276 D15 2.96289 0.00000 0.00000 -0.00101 -0.00101 2.96188 D16 0.00050 0.00000 0.00000 -0.00091 -0.00091 -0.00041 D17 0.09451 -0.00001 0.00000 0.00019 0.00019 0.09470 D18 -2.68453 0.00001 0.00000 0.00068 0.00068 -2.68384 D19 2.16234 0.00000 0.00000 0.00074 0.00074 2.16308 D20 -2.86123 -0.00002 0.00000 -0.00017 -0.00017 -2.86140 D21 0.64292 -0.00001 0.00000 0.00032 0.00032 0.64324 D22 -0.79340 -0.00001 0.00000 0.00038 0.00038 -0.79302 D23 0.02428 0.00001 0.00000 0.00118 0.00118 0.02545 D24 -3.13462 0.00001 0.00000 0.00130 0.00130 -3.13332 D25 2.98371 0.00001 0.00000 0.00108 0.00108 2.98479 D26 -0.17519 0.00001 0.00000 0.00121 0.00121 -0.17398 D27 2.86147 0.00001 0.00000 0.00018 0.00018 2.86165 D28 -0.64264 0.00000 0.00000 -0.00051 -0.00051 -0.64315 D29 -0.09467 0.00001 0.00000 0.00027 0.00027 -0.09440 D30 2.68441 0.00000 0.00000 -0.00042 -0.00042 2.68399 D31 -0.02553 0.00000 0.00000 -0.00026 -0.00026 -0.02579 D32 3.12098 0.00000 0.00000 -0.00012 -0.00012 3.12085 D33 3.13411 -0.00001 0.00000 -0.00039 -0.00039 3.13372 D34 -0.00257 0.00000 0.00000 -0.00026 -0.00026 -0.00282 D35 1.34703 -0.00002 0.00000 -0.00041 -0.00041 1.34662 D36 2.68078 -0.00001 0.00000 0.00053 0.00052 2.68131 D37 -1.02283 -0.00001 0.00000 0.00078 0.00078 -1.02205 D38 -2.75397 0.00000 0.00000 0.00008 0.00008 -2.75389 D39 -1.42022 0.00001 0.00000 0.00102 0.00102 -1.41920 D40 1.15935 0.00001 0.00000 0.00127 0.00127 1.16062 D41 1.51436 0.00001 0.00000 0.00033 0.00033 1.51470 D42 -1.95999 0.00000 0.00000 -0.00033 -0.00033 -1.96032 D43 -1.69497 0.00002 0.00000 0.00000 0.00000 -1.69498 D44 -2.10899 0.00000 0.00000 -0.00027 -0.00027 -2.10927 D45 2.65059 0.00000 0.00000 0.00047 0.00047 2.65106 D46 0.06691 0.00002 0.00000 0.00248 0.00248 0.06939 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-2.264120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792709 -0.967303 0.217533 2 6 0 1.711158 -1.409634 -0.468309 3 6 0 0.626580 -0.509605 -0.838938 4 6 0 0.721759 0.885951 -0.421284 5 6 0 1.895187 1.292923 0.341040 6 6 0 2.886923 0.416842 0.632141 7 1 0 3.614361 -1.633040 0.479769 8 1 0 1.622693 -2.450005 -0.780824 9 1 0 1.948499 2.335955 0.652659 10 1 0 3.774569 0.721972 1.185370 11 6 0 -0.548432 -0.985354 -1.369659 12 1 0 -0.738655 -2.049644 -1.448215 13 1 0 -1.200108 -0.410502 -2.020827 14 6 0 -0.364036 1.716696 -0.561506 15 1 0 -0.417001 2.664514 -0.038131 16 1 0 -1.057244 1.678232 -1.396475 17 16 0 -1.810723 0.069218 0.333642 18 8 0 -3.109549 0.317334 -0.199489 19 8 0 -1.455559 -0.347982 1.647970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354913 0.000000 3 C 2.453107 1.457302 0.000000 4 C 2.851573 2.500167 1.459819 0.000000 5 C 2.435040 2.827141 2.500164 1.457291 0.000000 6 C 1.447975 2.435042 2.851583 2.453100 1.354916 7 H 1.089535 2.137977 3.453684 3.940097 3.396478 8 H 2.136366 1.089891 2.181919 3.474126 3.916930 9 H 3.437083 3.916930 3.474125 2.181916 1.089892 10 H 2.180460 3.396478 3.940106 3.453675 2.137979 11 C 3.699017 2.469452 1.374284 2.452465 3.753440 12 H 4.051755 2.715035 2.146348 3.435858 4.616418 13 H 4.611168 3.447325 2.177952 2.816541 4.249815 14 C 4.216135 3.753539 2.452489 1.374318 2.469466 15 H 4.853627 4.616579 3.435897 2.146361 2.715004 16 H 4.942268 4.249760 2.816513 2.177972 3.447358 17 S 4.720111 3.903047 2.765940 2.765942 3.902728 18 O 6.054821 5.127758 3.879612 3.879619 5.127508 19 O 4.525206 3.953964 3.247481 3.247324 3.953244 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437086 2.494648 0.000000 9 H 2.136365 4.307890 5.006639 0.000000 10 H 1.089533 2.463660 4.307891 2.494645 0.000000 11 C 4.216043 4.600949 2.684346 4.621205 5.303911 12 H 4.853478 4.779063 2.486296 5.555894 5.914966 13 H 4.942323 5.561178 3.696672 4.960270 6.025745 14 C 3.699074 5.304020 4.621319 2.684306 4.600989 15 H 4.051815 5.915157 5.556100 2.486107 4.779088 16 H 4.611165 6.025672 4.960184 3.696761 5.561185 17 S 4.719939 5.687757 4.401916 4.401321 5.687444 18 O 6.054683 7.033941 5.512734 5.512244 7.033680 19 O 4.524822 5.359119 4.448952 4.447670 5.358455 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 H 1.085889 1.796555 0.000000 14 C 2.826339 3.887404 2.711753 0.000000 15 H 3.887388 4.931033 3.741666 1.084014 0.000000 16 H 2.711881 3.741822 2.184727 1.085906 1.796598 17 S 2.367855 2.968825 2.479214 2.368202 2.969216 18 O 3.102518 3.575338 2.737331 3.102759 3.575627 19 O 3.214842 3.604992 3.678210 3.214981 3.605090 16 17 18 19 16 H 0.000000 17 S 2.479912 0.000000 18 O 2.738024 1.425742 0.000000 19 O 3.678701 1.423958 2.567379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.852908 -0.723830 0.446671 2 6 0 1.801920 -1.413568 -0.058773 3 6 0 0.656210 -0.730073 -0.645212 4 6 0 0.656172 0.729746 -0.645545 5 6 0 1.801561 1.413573 -0.058892 6 6 0 2.852686 0.724145 0.446699 7 1 0 3.719686 -1.231545 0.868581 8 1 0 1.784475 -2.503319 -0.059223 9 1 0 1.783748 2.503320 -0.059233 10 1 0 3.719219 1.232115 0.868801 11 6 0 -0.485100 -1.413437 -0.990296 12 1 0 -0.601494 -2.465702 -0.757364 13 1 0 -1.177527 -1.092872 -1.762914 14 6 0 -0.485062 1.412902 -0.991424 15 1 0 -0.601483 2.465331 -0.759204 16 1 0 -1.177179 1.091855 -1.764143 17 16 0 -1.810749 0.000003 0.370431 18 8 0 -3.125693 -0.000174 -0.180623 19 8 0 -1.422460 0.000677 1.740426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051330 0.7010754 0.6546201 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7072744173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000745 0.000085 -0.000023 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.400178291630E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003662 -0.000002472 -0.000001441 2 6 -0.000000331 -0.000002121 -0.000002019 3 6 0.000014716 -0.000003197 0.000011262 4 6 -0.000040347 0.000018332 0.000001460 5 6 0.000008411 0.000004369 0.000000761 6 6 -0.000001917 0.000002006 0.000002331 7 1 0.000000385 0.000000359 -0.000001092 8 1 -0.000003854 -0.000002112 0.000007247 9 1 -0.000001318 -0.000000375 0.000002827 10 1 0.000001737 0.000000862 -0.000002205 11 6 -0.000017626 -0.000009337 -0.000010618 12 1 0.000001987 -0.000002862 -0.000000858 13 1 -0.000001351 0.000004512 -0.000000705 14 6 0.000023108 -0.000009495 -0.000001668 15 1 -0.000006292 -0.000007652 0.000001241 16 1 -0.000004424 -0.000015696 0.000023333 17 16 -0.000008085 0.000024269 -0.000000919 18 8 0.000010746 -0.000000183 -0.000011007 19 8 0.000020794 0.000000792 -0.000017929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040347 RMS 0.000010492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032982 RMS 0.000007177 Search for a saddle point. Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03940 0.00499 0.00667 0.00726 0.00909 Eigenvalues --- 0.00992 0.01207 0.01545 0.01565 0.01880 Eigenvalues --- 0.01969 0.02175 0.02228 0.02286 0.02462 Eigenvalues --- 0.02769 0.02961 0.03033 0.03092 0.03796 Eigenvalues --- 0.04341 0.06969 0.08007 0.09124 0.10378 Eigenvalues --- 0.10650 0.10926 0.11078 0.11108 0.13543 Eigenvalues --- 0.14666 0.14756 0.16220 0.23423 0.24943 Eigenvalues --- 0.25956 0.26187 0.27170 0.27441 0.27654 Eigenvalues --- 0.27955 0.30735 0.38259 0.38518 0.41722 Eigenvalues --- 0.50505 0.53922 0.63912 0.65738 0.67816 Eigenvalues --- 0.72024 Eigenvectors required to have negative eigenvalues: R15 D28 A27 D30 D21 1 0.49231 0.34948 0.31339 0.29159 -0.28861 R19 D18 D41 D45 D43 1 0.28758 -0.23793 -0.21612 0.12415 0.11344 RFO step: Lambda0=6.342134398D-09 Lambda=-1.04218022D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027984 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56041 R2 2.73628 0.00000 0.00000 0.00002 0.00002 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75392 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75866 0.00001 0.00000 0.00006 0.00006 2.75871 R7 2.59702 0.00001 0.00000 -0.00002 -0.00002 2.59700 R8 2.75388 0.00001 0.00000 0.00003 0.00003 2.75391 R9 2.59708 -0.00003 0.00000 -0.00006 -0.00006 2.59703 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 -0.00001 -0.00001 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47460 -0.00001 0.00000 0.00045 0.00045 4.47504 R16 4.68504 0.00000 0.00000 0.00003 0.00003 4.68507 R17 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04848 R18 2.05206 -0.00001 0.00000 -0.00001 -0.00001 2.05205 R19 4.68635 -0.00003 0.00000 -0.00123 -0.00123 4.68513 R20 2.69426 -0.00001 0.00000 -0.00005 -0.00005 2.69421 R21 2.69089 -0.00001 0.00000 -0.00005 -0.00005 2.69084 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A4 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09113 0.00000 0.00000 0.00003 0.00003 2.09116 A10 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05909 A11 2.09113 0.00001 0.00000 0.00003 0.00003 2.09116 A12 2.11850 0.00000 0.00000 0.00000 0.00000 2.11850 A13 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11948 A16 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A17 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11520 0.00000 0.00000 0.00003 0.00003 2.11523 A20 2.16691 -0.00001 0.00000 0.00001 0.00001 2.16692 A21 1.59462 -0.00002 0.00000 -0.00025 -0.00025 1.59437 A22 1.95087 0.00001 0.00000 0.00003 0.00003 1.95090 A23 1.97779 0.00001 0.00000 0.00025 0.00025 1.97804 A24 2.11516 0.00000 0.00000 0.00004 0.00004 2.11520 A25 2.16686 0.00001 0.00000 0.00005 0.00005 2.16692 A26 1.95091 -0.00001 0.00000 -0.00003 -0.00003 1.95088 A27 1.24560 -0.00001 0.00000 0.00017 0.00017 1.24577 A28 1.18655 0.00001 0.00000 0.00011 0.00011 1.18666 A29 1.86937 -0.00001 0.00000 -0.00007 -0.00007 1.86931 A30 1.98287 -0.00001 0.00000 -0.00037 -0.00037 1.98250 A31 0.91242 0.00001 0.00000 0.00007 0.00007 0.91249 A32 1.47357 -0.00001 0.00000 0.00001 0.00001 1.47358 A33 2.43172 -0.00001 0.00000 -0.00037 -0.00037 2.43135 A34 1.47364 -0.00001 0.00000 0.00009 0.00009 1.47373 A35 2.43143 -0.00001 0.00000 -0.00042 -0.00042 2.43100 A36 2.24381 0.00002 0.00000 0.00046 0.00046 2.24427 D1 0.02578 0.00000 0.00000 0.00021 0.00021 0.02599 D2 -3.13380 0.00000 0.00000 0.00028 0.00028 -3.13353 D3 -3.12082 0.00000 0.00000 0.00015 0.00015 -3.12067 D4 0.00278 0.00000 0.00000 0.00022 0.00022 0.00300 D5 -0.00016 0.00000 0.00000 0.00008 0.00008 -0.00008 D6 3.13657 0.00000 0.00000 0.00003 0.00003 3.13660 D7 -3.13693 0.00000 0.00000 0.00014 0.00014 -3.13680 D8 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D9 -0.02481 0.00000 0.00000 -0.00038 -0.00038 -0.02520 D10 -2.98420 0.00000 0.00000 -0.00055 -0.00055 -2.98476 D11 3.13403 -0.00001 0.00000 -0.00044 -0.00044 3.13358 D12 0.17464 0.00000 0.00000 -0.00061 -0.00061 0.17402 D13 -0.00047 0.00000 0.00000 0.00027 0.00027 -0.00020 D14 -2.96276 0.00000 0.00000 0.00016 0.00016 -2.96260 D15 2.96188 0.00000 0.00000 0.00043 0.00043 2.96232 D16 -0.00041 0.00000 0.00000 0.00033 0.00033 -0.00009 D17 0.09470 0.00000 0.00000 -0.00001 -0.00001 0.09468 D18 -2.68384 0.00000 0.00000 -0.00029 -0.00029 -2.68413 D19 2.16308 0.00000 0.00000 0.00012 0.00012 2.16320 D20 -2.86140 0.00000 0.00000 -0.00019 -0.00019 -2.86159 D21 0.64324 0.00000 0.00000 -0.00046 -0.00046 0.64279 D22 -0.79302 0.00000 0.00000 -0.00005 -0.00005 -0.79307 D23 0.02545 0.00000 0.00000 0.00001 0.00001 0.02546 D24 -3.13332 0.00000 0.00000 0.00006 0.00006 -3.13325 D25 2.98479 0.00000 0.00000 0.00012 0.00012 2.98491 D26 -0.17398 0.00000 0.00000 0.00018 0.00018 -0.17380 D27 2.86165 -0.00001 0.00000 -0.00003 -0.00003 2.86162 D28 -0.64315 0.00000 0.00000 0.00021 0.00021 -0.64294 D29 -0.09440 -0.00001 0.00000 -0.00014 -0.00014 -0.09454 D30 2.68399 0.00000 0.00000 0.00010 0.00010 2.68409 D31 -0.02579 0.00000 0.00000 -0.00019 -0.00019 -0.02598 D32 3.12085 0.00000 0.00000 -0.00013 -0.00013 3.12072 D33 3.13372 0.00000 0.00000 -0.00024 -0.00024 3.13347 D34 -0.00282 0.00000 0.00000 -0.00019 -0.00019 -0.00302 D35 1.34662 0.00001 0.00000 0.00016 0.00016 1.34678 D36 2.68131 0.00000 0.00000 0.00034 0.00034 2.68165 D37 -1.02205 0.00001 0.00000 0.00055 0.00055 -1.02150 D38 -2.75389 0.00000 0.00000 0.00014 0.00014 -2.75375 D39 -1.41920 0.00000 0.00000 0.00032 0.00032 -1.41888 D40 1.16062 0.00001 0.00000 0.00053 0.00053 1.16115 D41 1.51470 0.00000 0.00000 -0.00009 -0.00009 1.51460 D42 -1.96032 0.00000 0.00000 0.00014 0.00014 -1.96019 D43 -1.69498 -0.00001 0.00000 0.00008 0.00008 -1.69490 D44 -2.10927 0.00000 0.00000 0.00016 0.00016 -2.10911 D45 2.65106 0.00000 0.00000 0.00023 0.00023 2.65129 D46 0.06939 -0.00001 0.00000 -0.00030 -0.00030 0.06910 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.893789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(13,17) 2.4792 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(16,17) 2.4799 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R21 R(17,19) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4124 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4375 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1425 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.8131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.978 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.8127 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.3812 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4125 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1429 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4371 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5937 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7822 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,11,12) 121.1919 -DE/DX = 0.0 ! ! A20 A(3,11,13) 124.1546 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.365 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7765 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3191 -DE/DX = 0.0 ! ! A24 A(4,14,15) 121.1896 -DE/DX = 0.0 ! ! A25 A(4,14,16) 124.1521 -DE/DX = 0.0 ! ! A26 A(15,14,16) 111.7786 -DE/DX = 0.0 ! ! A27 A(14,16,17) 71.3675 -DE/DX = 0.0 ! ! A28 A(11,17,16) 67.9844 -DE/DX = 0.0 ! ! A29 A(11,17,18) 107.1072 -DE/DX = 0.0 ! ! A30 A(11,17,19) 113.61 -DE/DX = 0.0 ! ! A31 A(13,17,16) 52.2775 -DE/DX = 0.0 ! ! A32 A(13,17,18) 84.4293 -DE/DX = 0.0 ! ! A33 A(13,17,19) 139.3273 -DE/DX = 0.0 ! ! A34 A(16,17,18) 84.4336 -DE/DX = 0.0 ! ! A35 A(16,17,19) 139.3105 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5611 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4771 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5536 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1594 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7123 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.733 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0115 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4217 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -170.9822 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5665 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 10.006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0267 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -169.7537 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 169.7033 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.0237 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 5.4258 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -153.7728 -DE/DX = 0.0 ! ! D19 D(2,3,11,17) 123.9353 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) -163.9463 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) 36.8551 -DE/DX = 0.0 ! ! D22 D(4,3,11,17) -45.4368 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4583 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5258 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 171.0158 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -9.9683 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 163.9604 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -36.8497 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.4087 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 153.7812 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.4776 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8118 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5488 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.1618 -DE/DX = 0.0 ! ! D35 D(3,11,17,16) 77.1556 -DE/DX = 0.0 ! ! D36 D(3,11,17,18) 153.6276 -DE/DX = 0.0 ! ! D37 D(3,11,17,19) -58.5592 -DE/DX = 0.0 ! ! D38 D(12,11,17,16) -157.7864 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -81.3144 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 66.4988 -DE/DX = 0.0 ! ! D41 D(4,14,16,17) 86.7857 -DE/DX = 0.0 ! ! D42 D(15,14,16,17) -112.3181 -DE/DX = 0.0 ! ! D43 D(14,16,17,11) -97.1151 -DE/DX = 0.0 ! ! D44 D(14,16,17,13) -120.852 -DE/DX = 0.0 ! ! D45 D(14,16,17,18) 151.8947 -DE/DX = 0.0 ! ! D46 D(14,16,17,19) 3.9759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792709 -0.967303 0.217533 2 6 0 1.711158 -1.409634 -0.468309 3 6 0 0.626580 -0.509605 -0.838938 4 6 0 0.721759 0.885951 -0.421284 5 6 0 1.895187 1.292923 0.341040 6 6 0 2.886923 0.416842 0.632141 7 1 0 3.614361 -1.633040 0.479769 8 1 0 1.622693 -2.450005 -0.780824 9 1 0 1.948499 2.335955 0.652659 10 1 0 3.774569 0.721972 1.185370 11 6 0 -0.548432 -0.985354 -1.369659 12 1 0 -0.738655 -2.049644 -1.448215 13 1 0 -1.200108 -0.410502 -2.020827 14 6 0 -0.364036 1.716696 -0.561506 15 1 0 -0.417001 2.664514 -0.038131 16 1 0 -1.057244 1.678232 -1.396475 17 16 0 -1.810723 0.069218 0.333642 18 8 0 -3.109549 0.317334 -0.199489 19 8 0 -1.455559 -0.347982 1.647970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354913 0.000000 3 C 2.453107 1.457302 0.000000 4 C 2.851573 2.500167 1.459819 0.000000 5 C 2.435040 2.827141 2.500164 1.457291 0.000000 6 C 1.447975 2.435042 2.851583 2.453100 1.354916 7 H 1.089535 2.137977 3.453684 3.940097 3.396478 8 H 2.136366 1.089891 2.181919 3.474126 3.916930 9 H 3.437083 3.916930 3.474125 2.181916 1.089892 10 H 2.180460 3.396478 3.940106 3.453675 2.137979 11 C 3.699017 2.469452 1.374284 2.452465 3.753440 12 H 4.051755 2.715035 2.146348 3.435858 4.616418 13 H 4.611168 3.447325 2.177952 2.816541 4.249815 14 C 4.216135 3.753539 2.452489 1.374318 2.469466 15 H 4.853627 4.616579 3.435897 2.146361 2.715004 16 H 4.942268 4.249760 2.816513 2.177972 3.447358 17 S 4.720111 3.903047 2.765940 2.765942 3.902728 18 O 6.054821 5.127758 3.879612 3.879619 5.127508 19 O 4.525206 3.953964 3.247481 3.247324 3.953244 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437086 2.494648 0.000000 9 H 2.136365 4.307890 5.006639 0.000000 10 H 1.089533 2.463660 4.307891 2.494645 0.000000 11 C 4.216043 4.600949 2.684346 4.621205 5.303911 12 H 4.853478 4.779063 2.486296 5.555894 5.914966 13 H 4.942323 5.561178 3.696672 4.960270 6.025745 14 C 3.699074 5.304020 4.621319 2.684306 4.600989 15 H 4.051815 5.915157 5.556100 2.486107 4.779088 16 H 4.611165 6.025672 4.960184 3.696761 5.561185 17 S 4.719939 5.687757 4.401916 4.401321 5.687444 18 O 6.054683 7.033941 5.512734 5.512244 7.033680 19 O 4.524822 5.359119 4.448952 4.447670 5.358455 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 H 1.085889 1.796555 0.000000 14 C 2.826339 3.887404 2.711753 0.000000 15 H 3.887388 4.931033 3.741666 1.084014 0.000000 16 H 2.711881 3.741822 2.184727 1.085906 1.796598 17 S 2.367855 2.968825 2.479214 2.368202 2.969216 18 O 3.102518 3.575338 2.737331 3.102759 3.575627 19 O 3.214842 3.604992 3.678210 3.214981 3.605090 16 17 18 19 16 H 0.000000 17 S 2.479912 0.000000 18 O 2.738024 1.425742 0.000000 19 O 3.678701 1.423958 2.567379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.852908 -0.723830 0.446671 2 6 0 1.801920 -1.413568 -0.058773 3 6 0 0.656210 -0.730073 -0.645212 4 6 0 0.656172 0.729746 -0.645545 5 6 0 1.801561 1.413573 -0.058892 6 6 0 2.852686 0.724145 0.446699 7 1 0 3.719686 -1.231545 0.868581 8 1 0 1.784475 -2.503319 -0.059223 9 1 0 1.783748 2.503320 -0.059233 10 1 0 3.719219 1.232115 0.868801 11 6 0 -0.485100 -1.413437 -0.990296 12 1 0 -0.601494 -2.465702 -0.757364 13 1 0 -1.177527 -1.092872 -1.762914 14 6 0 -0.485062 1.412902 -0.991424 15 1 0 -0.601483 2.465331 -0.759204 16 1 0 -1.177179 1.091855 -1.764143 17 16 0 -1.810749 0.000003 0.370431 18 8 0 -3.125693 -0.000174 -0.180623 19 8 0 -1.422460 0.000677 1.740426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051330 0.7010754 0.6546201 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78219 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53273 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44363 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32947 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02777 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10200 0.13076 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19661 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28949 0.29290 Alpha virt. eigenvalues -- 0.30119 0.30206 0.33738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03168 -0.99733 1 1 C 1S 0.00847 0.29622 -0.04756 0.38776 0.17287 2 1PX -0.00569 -0.09898 0.01409 -0.03796 -0.07631 3 1PY 0.00161 0.04477 -0.00719 0.06445 -0.11991 4 1PZ -0.00227 -0.04785 0.00734 -0.01981 -0.03668 5 2 C 1S 0.01804 0.32678 -0.04875 0.17459 0.38237 6 1PX -0.00965 -0.01729 -0.00022 0.15220 -0.03731 7 1PY 0.00712 0.11652 -0.01655 0.06356 0.00332 8 1PZ -0.00276 -0.00813 0.00171 0.06945 -0.01752 9 3 C 1S 0.06061 0.41309 -0.05932 -0.25034 0.30065 10 1PX -0.02541 0.02945 -0.00341 0.18558 0.00031 11 1PY 0.01003 0.06036 -0.00577 -0.02703 -0.20440 12 1PZ 0.00349 0.03334 0.00419 0.06582 0.01905 13 4 C 1S 0.06061 0.41307 -0.05930 -0.25022 -0.30079 14 1PX -0.02541 0.02946 -0.00341 0.18554 -0.00024 15 1PY -0.01003 -0.06036 0.00578 0.02714 -0.20438 16 1PZ 0.00349 0.03338 0.00419 0.06585 -0.01894 17 5 C 1S 0.01804 0.32678 -0.04873 0.17467 -0.38235 18 1PX -0.00964 -0.01726 -0.00023 0.15218 0.03736 19 1PY -0.00712 -0.11652 0.01655 -0.06352 0.00331 20 1PZ -0.00276 -0.00813 0.00171 0.06946 0.01757 21 6 C 1S 0.00847 0.29622 -0.04756 0.38779 -0.17274 22 1PX -0.00569 -0.09896 0.01408 -0.03796 0.07634 23 1PY -0.00161 -0.04480 0.00719 -0.06444 -0.11991 24 1PZ -0.00227 -0.04786 0.00735 -0.01983 0.03670 25 7 H 1S 0.00150 0.08383 -0.01409 0.14412 0.06977 26 8 H 1S 0.00608 0.09961 -0.01531 0.04583 0.17474 27 9 H 1S 0.00608 0.09961 -0.01530 0.04586 -0.17474 28 10 H 1S 0.00150 0.08383 -0.01409 0.14413 -0.06972 29 11 C 1S 0.06746 0.19941 -0.05032 -0.31648 0.30265 30 1PX -0.00851 0.08854 0.00028 -0.05480 0.09977 31 1PY 0.02722 0.06521 -0.01339 -0.07968 -0.00185 32 1PZ 0.01847 0.02930 0.00670 -0.00866 0.03424 33 12 H 1S 0.02307 0.06509 -0.01683 -0.10632 0.14075 34 13 H 1S 0.03843 0.06968 -0.03629 -0.14308 0.09381 35 14 C 1S 0.06743 0.19936 -0.05028 -0.31632 -0.30275 36 1PX -0.00850 0.08852 0.00027 -0.05477 -0.09980 37 1PY -0.02720 -0.06518 0.01340 0.07967 -0.00184 38 1PZ 0.01848 0.02936 0.00669 -0.00872 -0.03429 39 15 H 1S 0.02306 0.06507 -0.01681 -0.10625 -0.14078 40 16 H 1S 0.03839 0.06966 -0.03625 -0.14301 -0.09386 41 17 S 1S 0.63387 -0.02771 -0.00746 -0.02255 0.00000 42 1PX -0.15153 0.12051 0.30230 -0.09629 0.00001 43 1PY 0.00008 0.00000 0.00017 0.00005 -0.04852 44 1PZ 0.14322 0.00115 0.36671 0.07490 0.00003 45 1D 0 0.04157 0.00553 0.07702 0.00421 0.00000 46 1D+1 0.07302 -0.01517 -0.00936 0.01604 0.00000 47 1D-1 0.00006 0.00000 0.00005 0.00000 0.00366 48 1D+2 0.05201 -0.01255 -0.04379 0.00717 0.00000 49 1D-2 0.00003 -0.00001 0.00000 0.00001 -0.00447 50 18 O 1S 0.42852 -0.15788 -0.57028 0.08787 -0.00002 51 1PX 0.22783 -0.04848 -0.17948 0.00868 0.00000 52 1PY 0.00004 -0.00001 -0.00001 0.00002 -0.01146 53 1PZ 0.12378 -0.03182 -0.04359 0.03045 0.00000 54 19 O 1S 0.44565 0.02101 0.58788 0.06677 0.00002 55 1PX -0.09684 0.01913 -0.02863 -0.02634 0.00000 56 1PY -0.00012 0.00000 -0.00009 0.00000 -0.01147 57 1PZ -0.24617 -0.00864 -0.18226 -0.00622 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85898 -0.78219 -0.73674 -0.73126 1 1 C 1S -0.28030 0.29494 -0.10218 0.24435 -0.03440 2 1PX 0.06405 0.15310 -0.10909 0.06744 -0.05691 3 1PY 0.18575 0.11615 -0.20265 -0.15090 -0.03090 4 1PZ 0.03187 0.07641 -0.05059 0.03379 -0.02291 5 2 C 1S -0.28201 -0.18679 0.29078 -0.12650 0.03994 6 1PX -0.16699 0.14971 0.01812 0.26165 0.01026 7 1PY -0.01301 -0.01751 -0.19786 0.01182 0.01226 8 1PZ -0.07692 0.07990 0.01353 0.13111 0.01525 9 3 C 1S 0.13114 -0.19809 -0.20641 -0.21139 -0.02906 10 1PX -0.15861 -0.21370 0.04185 -0.13350 0.03388 11 1PY -0.08671 -0.07073 -0.31042 0.12617 0.04727 12 1PZ -0.05859 -0.08255 0.03370 -0.06257 0.05941 13 4 C 1S -0.13128 -0.19799 -0.20637 0.21127 -0.03002 14 1PX 0.15854 -0.21372 0.04182 0.13365 0.03321 15 1PY -0.08663 0.07074 0.31046 0.12591 -0.04780 16 1PZ 0.05872 -0.08267 0.03359 0.06293 0.05914 17 5 C 1S 0.28197 -0.18684 0.29079 0.12667 0.03930 18 1PX 0.16705 0.14961 0.01803 -0.26160 0.01146 19 1PY -0.01296 0.01757 0.19787 0.01163 -0.01231 20 1PZ 0.07701 0.07987 0.01350 -0.13109 0.01587 21 6 C 1S 0.28043 0.29483 -0.10221 -0.24453 -0.03327 22 1PX -0.06407 0.15314 -0.10915 -0.06768 -0.05658 23 1PY 0.18570 -0.11618 0.20259 -0.15079 0.03158 24 1PZ -0.03185 0.07643 -0.05060 -0.03394 -0.02274 25 7 H 1S -0.13793 0.18819 -0.05354 0.19390 -0.04044 26 8 H 1S -0.11676 -0.07303 0.24977 -0.06685 0.00939 27 9 H 1S 0.11674 -0.07305 0.24978 0.06685 0.00906 28 10 H 1S 0.13800 0.18813 -0.05356 -0.19412 -0.03952 29 11 C 1S 0.35981 0.28075 0.16838 0.24315 -0.08891 30 1PX 0.03075 -0.10643 -0.06146 -0.20074 -0.06949 31 1PY -0.00317 -0.01006 -0.17414 -0.06871 0.05519 32 1PZ 0.00222 -0.04932 -0.01177 -0.08743 0.04803 33 12 H 1S 0.16444 0.13488 0.18090 0.15833 -0.06308 34 13 H 1S 0.14830 0.19271 0.08306 0.20656 -0.02138 35 14 C 1S -0.35979 0.28086 0.16837 -0.24366 -0.08772 36 1PX -0.03082 -0.10635 -0.06141 0.20034 -0.07039 37 1PY -0.00315 0.01002 0.17411 -0.06893 -0.05479 38 1PZ -0.00223 -0.04935 -0.01187 0.08781 0.04763 39 15 H 1S -0.16441 0.13492 0.18088 -0.15867 -0.06230 40 16 H 1S -0.14827 0.19273 0.08303 -0.20670 -0.02043 41 17 S 1S 0.00004 0.09481 0.00700 0.00118 0.50450 42 1PX 0.00004 0.08009 -0.00408 0.00020 0.06775 43 1PY -0.06996 -0.00004 -0.00002 -0.09161 0.00018 44 1PZ 0.00000 -0.07201 -0.00410 -0.00014 -0.05751 45 1D 0 0.00000 0.00158 0.00217 -0.00002 -0.00670 46 1D+1 0.00000 -0.01224 -0.00061 -0.00002 -0.00938 47 1D-1 0.00591 0.00000 0.00000 0.00685 -0.00003 48 1D+2 -0.00001 -0.01092 -0.00657 -0.00003 -0.00919 49 1D-2 -0.00545 -0.00001 0.00000 -0.00140 0.00000 50 18 O 1S -0.00005 -0.12085 -0.02815 -0.00115 -0.49635 51 1PX 0.00001 0.02792 0.00615 0.00061 0.26850 52 1PY -0.02047 -0.00002 -0.00001 -0.04505 0.00013 53 1PZ -0.00001 -0.02670 -0.00337 0.00020 0.09323 54 19 O 1S -0.00002 -0.06137 0.00521 -0.00114 -0.49783 55 1PX 0.00001 0.01718 -0.00461 -0.00010 -0.05761 56 1PY -0.01825 -0.00001 -0.00001 -0.03524 -0.00006 57 1PZ 0.00000 -0.02296 0.00205 -0.00062 -0.28200 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.03381 -0.02862 -0.19131 0.01648 -0.00966 2 1PX 0.29622 -0.09769 -0.13503 -0.17999 0.05614 3 1PY -0.14653 -0.28806 0.08708 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1.13170 32 1PZ 1.08883 33 12 H 1S 0.83412 34 13 H 1S 0.82429 35 14 C 1S 1.13339 36 1PX 1.05872 37 1PY 1.13175 38 1PZ 1.08880 39 15 H 1S 0.83412 40 16 H 1S 0.82430 41 17 S 1S 1.80170 42 1PX 0.81615 43 1PY 0.75527 44 1PZ 0.80748 45 1D 0 0.10741 46 1D+1 0.20221 47 1D-1 0.05508 48 1D+2 0.06765 49 1D-2 0.04649 50 18 O 1S 1.87420 51 1PX 1.51514 52 1PY 1.64443 53 1PZ 1.63915 54 19 O 1S 1.87482 55 1PX 1.66831 56 1PY 1.63620 57 1PZ 1.46463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125500 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 8 H 0.000000 0.844516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412630 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834117 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412655 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659441 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672925 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643949 Mulliken charges: 1 1 C -0.125524 2 C -0.172167 3 C 0.051153 4 C 0.051213 5 C -0.172185 6 C -0.125500 7 H 0.150229 8 H 0.155484 9 H 0.155490 10 H 0.150229 11 C -0.412630 12 H 0.165883 13 H 0.175711 14 C -0.412655 15 H 0.165881 16 H 0.175702 17 S 1.340559 18 O -0.672925 19 O -0.643949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024706 2 C -0.016683 3 C 0.051153 4 C 0.051213 5 C -0.016695 6 C 0.024729 11 C -0.071036 14 C -0.071072 17 S 1.340559 18 O -0.672925 19 O -0.643949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2243 Y= -0.0014 Z= -1.9534 Tot= 3.7699 N-N= 3.377072744173D+02 E-N=-6.035134502556D+02 KE=-3.434107917383D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179100 -0.911260 2 O -1.109527 -1.101083 3 O -1.091759 -0.871186 4 O -1.031677 -1.024893 5 O -0.997333 -1.002859 6 O -0.910145 -0.910245 7 O -0.858977 -0.859475 8 O -0.782187 -0.777059 9 O -0.736737 -0.735602 10 O -0.731258 -0.607871 11 O -0.640873 -0.624418 12 O -0.619888 -0.575832 13 O -0.601199 -0.606863 14 O -0.554964 -0.472120 15 O -0.552540 -0.403004 16 O -0.541591 -0.426744 17 O -0.537177 -0.519977 18 O -0.532727 -0.426769 19 O -0.521929 -0.533835 20 O -0.512264 -0.481289 21 O -0.481913 -0.442145 22 O -0.466799 -0.448291 23 O -0.443630 -0.438863 24 O -0.435140 -0.269242 25 O -0.431653 -0.268637 26 O -0.415224 -0.381817 27 O -0.398901 -0.404874 28 O -0.329467 -0.296644 29 O -0.329429 -0.347641 30 V -0.054849 -0.293510 31 V -0.015595 -0.176850 32 V 0.016241 -0.263550 33 V 0.027774 -0.230581 34 V 0.046763 -0.097412 35 V 0.082046 -0.238585 36 V 0.101999 -0.037386 37 V 0.130765 -0.214229 38 V 0.134061 -0.206930 39 V 0.148558 -0.229263 40 V 0.159651 -0.195996 41 V 0.169929 -0.217928 42 V 0.175792 -0.197585 43 V 0.183560 -0.207575 44 V 0.196610 -0.235351 45 V 0.197510 -0.222740 46 V 0.201906 -0.240601 47 V 0.204235 -0.244155 48 V 0.208167 -0.268420 49 V 0.213874 -0.230414 50 V 0.215095 -0.230321 51 V 0.215312 -0.232409 52 V 0.220591 -0.224936 53 V 0.289486 -0.077378 54 V 0.292896 -0.123727 55 V 0.301187 -0.085622 56 V 0.302055 -0.106766 57 V 0.337385 -0.036204 Total kinetic energy from orbitals=-3.434107917383D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|KH1015|09-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.7927092015, -0.9673026655,0.2175326454|C,1.7111579031,-1.4096344625,-0.4683086268| C,0.626580024,-0.5096050144,-0.8389375313|C,0.7217590359,0.885950995,- 0.4212835401|C,1.8951873741,1.2929226868,0.3410400603|C,2.8869226715,0 .4168419053,0.6321407708|H,3.6143613311,-1.6330402811,0.4797693679|H,1 .6226926729,-2.4500050234,-0.7808237335|H,1.9484986765,2.335955251,0.6 526591265|H,3.7745690078,0.7219718454,1.1853699559|C,-0.5484322057,-0. 9853543668,-1.3696593795|H,-0.7386554053,-2.0496440934,-1.4482154814|H ,-1.2001080977,-0.4105019029,-2.0208267788|C,-0.3640360271,1.716695918 4,-0.5615061463|H,-0.4170008977,2.6645142067,-0.0381309895|H,-1.057244 404,1.6782318055,-1.3964753017|S,-1.8107234798,0.0692175511,0.33364176 69|O,-3.1095494493,0.3173340407,-0.1994889956|O,-1.455558932,-0.347982 3959,1.6479698108||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMS D=8.326e-009|RMSF=1.049e-005|Dipole=1.2835378,0.1309693,-0.7315993|PG= C01 [X(C8H8O2S1)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:42:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7927092015,-0.9673026655,0.2175326454 C,0,1.7111579031,-1.4096344625,-0.4683086268 C,0,0.626580024,-0.5096050144,-0.8389375313 C,0,0.7217590359,0.885950995,-0.4212835401 C,0,1.8951873741,1.2929226868,0.3410400603 C,0,2.8869226715,0.4168419053,0.6321407708 H,0,3.6143613311,-1.6330402811,0.4797693679 H,0,1.6226926729,-2.4500050234,-0.7808237335 H,0,1.9484986765,2.335955251,0.6526591265 H,0,3.7745690078,0.7219718454,1.1853699559 C,0,-0.5484322057,-0.9853543668,-1.3696593795 H,0,-0.7386554053,-2.0496440934,-1.4482154814 H,0,-1.2001080977,-0.4105019029,-2.0208267788 C,0,-0.3640360271,1.7166959184,-0.5615061463 H,0,-0.4170008977,2.6645142067,-0.0381309895 H,0,-1.057244404,1.6782318055,-1.3964753017 S,0,-1.8107234798,0.0692175511,0.3336417669 O,0,-3.1095494493,0.3173340407,-0.1994889956 O,0,-1.455558932,-0.3479823959,1.6479698108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3679 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.4792 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(16,17) 2.4799 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6234 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4124 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4375 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1425 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.8131 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.978 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.8127 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.3812 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4125 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1429 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4371 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5937 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7822 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 121.1919 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 124.1546 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.365 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7765 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 113.3191 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 121.1896 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 124.1521 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 111.7786 calculate D2E/DX2 analytically ! ! A27 A(14,16,17) 71.3675 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 67.9844 calculate D2E/DX2 analytically ! ! A29 A(11,17,18) 107.1072 calculate D2E/DX2 analytically ! ! A30 A(11,17,19) 113.61 calculate D2E/DX2 analytically ! ! A31 A(13,17,16) 52.2775 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 84.4293 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 139.3273 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 84.4336 calculate D2E/DX2 analytically ! ! A35 A(16,17,19) 139.3105 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5611 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5536 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8099 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1594 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7123 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.733 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0115 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4217 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -170.9822 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5665 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 10.006 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0267 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -169.7537 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 169.7033 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) -0.0237 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 5.4258 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -153.7728 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,17) 123.9353 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -163.9463 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) 36.8551 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,17) -45.4368 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4583 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5258 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 171.0158 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -9.9683 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 163.9604 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -36.8497 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.4087 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 153.7812 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4776 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8118 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.5488 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.1618 calculate D2E/DX2 analytically ! ! D35 D(3,11,17,16) 77.1556 calculate D2E/DX2 analytically ! ! D36 D(3,11,17,18) 153.6276 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,19) -58.5592 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,16) -157.7864 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -81.3144 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 66.4988 calculate D2E/DX2 analytically ! ! D41 D(4,14,16,17) 86.7857 calculate D2E/DX2 analytically ! ! D42 D(15,14,16,17) -112.3181 calculate D2E/DX2 analytically ! ! D43 D(14,16,17,11) -97.1151 calculate D2E/DX2 analytically ! ! D44 D(14,16,17,13) -120.852 calculate D2E/DX2 analytically ! ! D45 D(14,16,17,18) 151.8947 calculate D2E/DX2 analytically ! ! D46 D(14,16,17,19) 3.9759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792709 -0.967303 0.217533 2 6 0 1.711158 -1.409634 -0.468309 3 6 0 0.626580 -0.509605 -0.838938 4 6 0 0.721759 0.885951 -0.421284 5 6 0 1.895187 1.292923 0.341040 6 6 0 2.886923 0.416842 0.632141 7 1 0 3.614361 -1.633040 0.479769 8 1 0 1.622693 -2.450005 -0.780824 9 1 0 1.948499 2.335955 0.652659 10 1 0 3.774569 0.721972 1.185370 11 6 0 -0.548432 -0.985354 -1.369659 12 1 0 -0.738655 -2.049644 -1.448215 13 1 0 -1.200108 -0.410502 -2.020827 14 6 0 -0.364036 1.716696 -0.561506 15 1 0 -0.417001 2.664514 -0.038131 16 1 0 -1.057244 1.678232 -1.396475 17 16 0 -1.810723 0.069218 0.333642 18 8 0 -3.109549 0.317334 -0.199489 19 8 0 -1.455559 -0.347982 1.647970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354913 0.000000 3 C 2.453107 1.457302 0.000000 4 C 2.851573 2.500167 1.459819 0.000000 5 C 2.435040 2.827141 2.500164 1.457291 0.000000 6 C 1.447975 2.435042 2.851583 2.453100 1.354916 7 H 1.089535 2.137977 3.453684 3.940097 3.396478 8 H 2.136366 1.089891 2.181919 3.474126 3.916930 9 H 3.437083 3.916930 3.474125 2.181916 1.089892 10 H 2.180460 3.396478 3.940106 3.453675 2.137979 11 C 3.699017 2.469452 1.374284 2.452465 3.753440 12 H 4.051755 2.715035 2.146348 3.435858 4.616418 13 H 4.611168 3.447325 2.177952 2.816541 4.249815 14 C 4.216135 3.753539 2.452489 1.374318 2.469466 15 H 4.853627 4.616579 3.435897 2.146361 2.715004 16 H 4.942268 4.249760 2.816513 2.177972 3.447358 17 S 4.720111 3.903047 2.765940 2.765942 3.902728 18 O 6.054821 5.127758 3.879612 3.879619 5.127508 19 O 4.525206 3.953964 3.247481 3.247324 3.953244 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437086 2.494648 0.000000 9 H 2.136365 4.307890 5.006639 0.000000 10 H 1.089533 2.463660 4.307891 2.494645 0.000000 11 C 4.216043 4.600949 2.684346 4.621205 5.303911 12 H 4.853478 4.779063 2.486296 5.555894 5.914966 13 H 4.942323 5.561178 3.696672 4.960270 6.025745 14 C 3.699074 5.304020 4.621319 2.684306 4.600989 15 H 4.051815 5.915157 5.556100 2.486107 4.779088 16 H 4.611165 6.025672 4.960184 3.696761 5.561185 17 S 4.719939 5.687757 4.401916 4.401321 5.687444 18 O 6.054683 7.033941 5.512734 5.512244 7.033680 19 O 4.524822 5.359119 4.448952 4.447670 5.358455 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 H 1.085889 1.796555 0.000000 14 C 2.826339 3.887404 2.711753 0.000000 15 H 3.887388 4.931033 3.741666 1.084014 0.000000 16 H 2.711881 3.741822 2.184727 1.085906 1.796598 17 S 2.367855 2.968825 2.479214 2.368202 2.969216 18 O 3.102518 3.575338 2.737331 3.102759 3.575627 19 O 3.214842 3.604992 3.678210 3.214981 3.605090 16 17 18 19 16 H 0.000000 17 S 2.479912 0.000000 18 O 2.738024 1.425742 0.000000 19 O 3.678701 1.423958 2.567379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.852908 -0.723830 0.446671 2 6 0 1.801920 -1.413568 -0.058773 3 6 0 0.656210 -0.730073 -0.645212 4 6 0 0.656172 0.729746 -0.645545 5 6 0 1.801561 1.413573 -0.058892 6 6 0 2.852686 0.724145 0.446699 7 1 0 3.719686 -1.231545 0.868581 8 1 0 1.784475 -2.503319 -0.059223 9 1 0 1.783748 2.503320 -0.059233 10 1 0 3.719219 1.232115 0.868801 11 6 0 -0.485100 -1.413437 -0.990296 12 1 0 -0.601494 -2.465702 -0.757364 13 1 0 -1.177527 -1.092872 -1.762914 14 6 0 -0.485062 1.412902 -0.991424 15 1 0 -0.601483 2.465331 -0.759204 16 1 0 -1.177179 1.091855 -1.764143 17 16 0 -1.810749 0.000003 0.370431 18 8 0 -3.125693 -0.000174 -0.180623 19 8 0 -1.422460 0.000677 1.740426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051330 0.7010754 0.6546201 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391215607778 -1.367840299131 0.844086416672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.405135437916 -2.671256026421 -0.111064961883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.240056815456 -1.379637094817 -1.219273158716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239985579804 1.379020275138 -1.219903024596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404456691145 2.671266507265 -0.111288908391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.390794634186 1.368436301008 0.844138651934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.029188426494 -2.327283603792 1.641380514701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.372169820678 -4.730587777979 -0.111915293798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.370796075472 4.730589496364 -0.111933497945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.028305573391 2.328359058912 1.641795219401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.916705277092 -2.671007942897 -1.871388770677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.136658860658 -4.659502129634 -1.431210067634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.225204145090 -2.065228008737 -3.331424127037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.916635171057 2.669997363889 -1.873520163040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.136637527973 4.658799513276 -1.434687044108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.224545387620 2.063307526965 -3.333747969958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421819985759 0.000004782495 0.700013407203 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.906704524460 -0.000329126874 -0.341327980880 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.688060489461 0.001278489436 3.288929388795 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7072744173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Isoindene Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.400178291602E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.63D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.74D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.09D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.11D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.08D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78219 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53273 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44363 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32947 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02777 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10200 0.13076 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19661 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28949 0.29290 Alpha virt. eigenvalues -- 0.30119 0.30206 0.33738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03168 -0.99733 1 1 C 1S 0.00847 0.29622 -0.04756 0.38776 0.17287 2 1PX -0.00569 -0.09898 0.01409 -0.03796 -0.07631 3 1PY 0.00161 0.04477 -0.00719 0.06445 -0.11991 4 1PZ -0.00227 -0.04785 0.00734 -0.01981 -0.03668 5 2 C 1S 0.01804 0.32678 -0.04875 0.17459 0.38237 6 1PX -0.00965 -0.01729 -0.00022 0.15220 -0.03731 7 1PY 0.00712 0.11652 -0.01655 0.06356 0.00332 8 1PZ -0.00276 -0.00813 0.00171 0.06945 -0.01752 9 3 C 1S 0.06061 0.41309 -0.05932 -0.25034 0.30065 10 1PX -0.02541 0.02945 -0.00341 0.18558 0.00031 11 1PY 0.01003 0.06036 -0.00577 -0.02703 -0.20440 12 1PZ 0.00349 0.03334 0.00419 0.06582 0.01905 13 4 C 1S 0.06061 0.41307 -0.05930 -0.25022 -0.30079 14 1PX -0.02541 0.02946 -0.00341 0.18554 -0.00024 15 1PY -0.01003 -0.06036 0.00578 0.02714 -0.20438 16 1PZ 0.00349 0.03338 0.00419 0.06585 -0.01894 17 5 C 1S 0.01804 0.32678 -0.04873 0.17467 -0.38235 18 1PX -0.00964 -0.01726 -0.00023 0.15218 0.03736 19 1PY -0.00712 -0.11652 0.01655 -0.06352 0.00331 20 1PZ -0.00276 -0.00813 0.00171 0.06946 0.01757 21 6 C 1S 0.00847 0.29622 -0.04756 0.38779 -0.17274 22 1PX -0.00569 -0.09896 0.01408 -0.03796 0.07634 23 1PY -0.00161 -0.04480 0.00719 -0.06444 -0.11991 24 1PZ -0.00227 -0.04786 0.00735 -0.01983 0.03670 25 7 H 1S 0.00150 0.08383 -0.01409 0.14412 0.06977 26 8 H 1S 0.00608 0.09961 -0.01531 0.04583 0.17474 27 9 H 1S 0.00608 0.09961 -0.01530 0.04586 -0.17474 28 10 H 1S 0.00150 0.08383 -0.01409 0.14413 -0.06972 29 11 C 1S 0.06746 0.19941 -0.05032 -0.31648 0.30265 30 1PX -0.00851 0.08854 0.00028 -0.05480 0.09977 31 1PY 0.02722 0.06521 -0.01339 -0.07968 -0.00185 32 1PZ 0.01847 0.02930 0.00670 -0.00866 0.03424 33 12 H 1S 0.02307 0.06509 -0.01683 -0.10632 0.14075 34 13 H 1S 0.03843 0.06968 -0.03629 -0.14308 0.09381 35 14 C 1S 0.06743 0.19936 -0.05028 -0.31632 -0.30275 36 1PX -0.00850 0.08852 0.00027 -0.05477 -0.09980 37 1PY -0.02720 -0.06518 0.01340 0.07967 -0.00184 38 1PZ 0.01848 0.02936 0.00669 -0.00872 -0.03429 39 15 H 1S 0.02306 0.06507 -0.01681 -0.10625 -0.14078 40 16 H 1S 0.03839 0.06966 -0.03625 -0.14301 -0.09386 41 17 S 1S 0.63387 -0.02771 -0.00746 -0.02255 0.00000 42 1PX -0.15153 0.12051 0.30230 -0.09629 0.00001 43 1PY 0.00008 0.00000 0.00017 0.00005 -0.04852 44 1PZ 0.14322 0.00115 0.36671 0.07490 0.00003 45 1D 0 0.04157 0.00553 0.07702 0.00421 0.00000 46 1D+1 0.07302 -0.01517 -0.00936 0.01604 0.00000 47 1D-1 0.00006 0.00000 0.00005 0.00000 0.00366 48 1D+2 0.05201 -0.01255 -0.04379 0.00717 0.00000 49 1D-2 0.00003 -0.00001 0.00000 0.00001 -0.00447 50 18 O 1S 0.42852 -0.15788 -0.57028 0.08787 -0.00002 51 1PX 0.22783 -0.04848 -0.17948 0.00868 0.00000 52 1PY 0.00004 -0.00001 -0.00001 0.00002 -0.01146 53 1PZ 0.12378 -0.03182 -0.04359 0.03045 0.00000 54 19 O 1S 0.44565 0.02101 0.58788 0.06677 0.00002 55 1PX -0.09684 0.01913 -0.02863 -0.02634 0.00000 56 1PY -0.00012 0.00000 -0.00009 0.00000 -0.01147 57 1PZ -0.24617 -0.00864 -0.18226 -0.00622 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85898 -0.78219 -0.73674 -0.73126 1 1 C 1S -0.28030 0.29494 -0.10218 0.24435 -0.03440 2 1PX 0.06405 0.15310 -0.10909 0.06744 -0.05691 3 1PY 0.18575 0.11615 -0.20265 -0.15090 -0.03090 4 1PZ 0.03187 0.07641 -0.05059 0.03379 -0.02291 5 2 C 1S -0.28201 -0.18679 0.29078 -0.12650 0.03994 6 1PX -0.16699 0.14971 0.01812 0.26165 0.01026 7 1PY -0.01301 -0.01751 -0.19786 0.01182 0.01226 8 1PZ -0.07692 0.07990 0.01353 0.13111 0.01525 9 3 C 1S 0.13114 -0.19809 -0.20641 -0.21139 -0.02906 10 1PX -0.15861 -0.21370 0.04185 -0.13350 0.03388 11 1PY -0.08671 -0.07073 -0.31042 0.12617 0.04727 12 1PZ -0.05859 -0.08255 0.03370 -0.06257 0.05941 13 4 C 1S -0.13128 -0.19799 -0.20637 0.21127 -0.03002 14 1PX 0.15854 -0.21372 0.04182 0.13365 0.03321 15 1PY -0.08663 0.07074 0.31046 0.12591 -0.04780 16 1PZ 0.05872 -0.08267 0.03359 0.06293 0.05914 17 5 C 1S 0.28197 -0.18684 0.29079 0.12667 0.03930 18 1PX 0.16705 0.14961 0.01803 -0.26160 0.01146 19 1PY -0.01296 0.01757 0.19787 0.01163 -0.01231 20 1PZ 0.07701 0.07987 0.01350 -0.13109 0.01587 21 6 C 1S 0.28043 0.29483 -0.10221 -0.24453 -0.03327 22 1PX -0.06407 0.15314 -0.10915 -0.06768 -0.05658 23 1PY 0.18570 -0.11618 0.20259 -0.15079 0.03158 24 1PZ -0.03185 0.07643 -0.05060 -0.03394 -0.02274 25 7 H 1S -0.13793 0.18819 -0.05354 0.19390 -0.04044 26 8 H 1S -0.11676 -0.07303 0.24977 -0.06685 0.00939 27 9 H 1S 0.11674 -0.07305 0.24978 0.06685 0.00906 28 10 H 1S 0.13800 0.18813 -0.05356 -0.19412 -0.03952 29 11 C 1S 0.35981 0.28075 0.16838 0.24315 -0.08891 30 1PX 0.03075 -0.10643 -0.06146 -0.20074 -0.06949 31 1PY -0.00317 -0.01006 -0.17414 -0.06871 0.05519 32 1PZ 0.00222 -0.04932 -0.01177 -0.08743 0.04803 33 12 H 1S 0.16444 0.13488 0.18090 0.15833 -0.06308 34 13 H 1S 0.14830 0.19271 0.08306 0.20656 -0.02138 35 14 C 1S -0.35979 0.28086 0.16837 -0.24366 -0.08772 36 1PX -0.03082 -0.10635 -0.06141 0.20034 -0.07039 37 1PY -0.00315 0.01002 0.17411 -0.06893 -0.05479 38 1PZ -0.00223 -0.04935 -0.01187 0.08781 0.04763 39 15 H 1S -0.16441 0.13492 0.18088 -0.15867 -0.06230 40 16 H 1S -0.14827 0.19273 0.08303 -0.20670 -0.02043 41 17 S 1S 0.00004 0.09481 0.00700 0.00118 0.50450 42 1PX 0.00004 0.08009 -0.00408 0.00020 0.06775 43 1PY -0.06996 -0.00004 -0.00002 -0.09161 0.00018 44 1PZ 0.00000 -0.07201 -0.00410 -0.00014 -0.05751 45 1D 0 0.00000 0.00158 0.00217 -0.00002 -0.00670 46 1D+1 0.00000 -0.01224 -0.00061 -0.00002 -0.00938 47 1D-1 0.00591 0.00000 0.00000 0.00685 -0.00003 48 1D+2 -0.00001 -0.01092 -0.00657 -0.00003 -0.00919 49 1D-2 -0.00545 -0.00001 0.00000 -0.00140 0.00000 50 18 O 1S -0.00005 -0.12085 -0.02815 -0.00115 -0.49635 51 1PX 0.00001 0.02792 0.00615 0.00061 0.26850 52 1PY -0.02047 -0.00002 -0.00001 -0.04505 0.00013 53 1PZ -0.00001 -0.02670 -0.00337 0.00020 0.09323 54 19 O 1S -0.00002 -0.06137 0.00521 -0.00114 -0.49783 55 1PX 0.00001 0.01718 -0.00461 -0.00010 -0.05761 56 1PY -0.01825 -0.00001 -0.00001 -0.03524 -0.00006 57 1PZ 0.00000 -0.02296 0.00205 -0.00062 -0.28200 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.03381 -0.02862 -0.19131 0.01648 -0.00966 2 1PX 0.29622 -0.09769 -0.13503 -0.17999 0.05614 3 1PY -0.14653 -0.28806 0.08708 0.01943 -0.00552 4 1PZ 0.15059 -0.05464 -0.06542 0.03357 0.02079 5 2 C 1S 0.01671 0.07899 0.18144 -0.00928 -0.01523 6 1PX -0.04753 0.24755 -0.02731 0.03389 0.01270 7 1PY -0.28504 -0.10189 -0.21389 0.04461 -0.11442 8 1PZ -0.00995 0.10535 -0.01312 0.17786 -0.01126 9 3 C 1S 0.09120 -0.03622 -0.20621 -0.06037 -0.03525 10 1PX -0.15955 -0.11661 0.15317 -0.21496 -0.01675 11 1PY -0.08584 0.24199 0.08106 -0.06325 -0.00554 12 1PZ -0.04435 -0.09982 0.06021 0.19801 -0.06021 13 4 C 1S 0.09116 -0.03618 0.20629 -0.06028 0.03529 14 1PX -0.15949 -0.11664 -0.15301 -0.21507 0.01694 15 1PY 0.08580 -0.24202 0.08108 0.06336 -0.00550 16 1PZ -0.04436 -0.09972 -0.06042 0.19795 0.05987 17 5 C 1S 0.01677 0.07893 -0.18146 -0.00940 0.01524 18 1PX -0.04765 0.24750 0.02726 0.03380 -0.01263 19 1PY 0.28507 0.10189 -0.21381 -0.04466 -0.11441 20 1PZ -0.00998 0.10547 0.01296 0.17783 0.01103 21 6 C 1S 0.03375 -0.02855 0.19132 0.01659 0.00966 22 1PX 0.29612 -0.09774 0.13519 -0.17979 -0.05603 23 1PY 0.14658 0.28807 0.08706 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15 H 1S 0.00000 0.00000 0.00000 0.83412 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82430 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.80170 42 1PX 0.00000 0.81615 43 1PY 0.00000 0.00000 0.75527 44 1PZ 0.00000 0.00000 0.00000 0.80748 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10741 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20221 47 1D-1 0.00000 0.05508 48 1D+2 0.00000 0.00000 0.06765 49 1D-2 0.00000 0.00000 0.00000 0.04649 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87420 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51514 52 1PY 0.00000 1.64443 53 1PZ 0.00000 0.00000 1.63915 54 19 O 1S 0.00000 0.00000 0.00000 1.87482 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66831 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.63620 57 1PZ 0.00000 1.46463 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03477 3 1PY 0.99097 4 1PZ 0.99168 5 2 C 1S 1.11069 6 1PX 0.98471 7 1PY 1.07192 8 1PZ 1.00484 9 3 C 1S 1.08972 10 1PX 0.94269 11 1PY 0.95306 12 1PZ 0.96337 13 4 C 1S 1.08974 14 1PX 0.94267 15 1PY 0.95305 16 1PZ 0.96333 17 5 C 1S 1.11069 18 1PX 0.98472 19 1PY 1.07192 20 1PZ 1.00485 21 6 C 1S 1.10810 22 1PX 1.03474 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.84977 26 8 H 1S 0.84452 27 9 H 1S 0.84451 28 10 H 1S 0.84977 29 11 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13170 32 1PZ 1.08883 33 12 H 1S 0.83412 34 13 H 1S 0.82429 35 14 C 1S 1.13339 36 1PX 1.05872 37 1PY 1.13175 38 1PZ 1.08880 39 15 H 1S 0.83412 40 16 H 1S 0.82430 41 17 S 1S 1.80170 42 1PX 0.81615 43 1PY 0.75527 44 1PZ 0.80748 45 1D 0 0.10741 46 1D+1 0.20221 47 1D-1 0.05508 48 1D+2 0.06765 49 1D-2 0.04649 50 18 O 1S 1.87420 51 1PX 1.51514 52 1PY 1.64443 53 1PZ 1.63915 54 19 O 1S 1.87482 55 1PX 1.66831 56 1PY 1.63620 57 1PZ 1.46463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125500 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849771 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412630 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834117 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412656 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659441 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672925 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643949 Mulliken charges: 1 1 C -0.125524 2 C -0.172167 3 C 0.051153 4 C 0.051213 5 C -0.172185 6 C -0.125500 7 H 0.150229 8 H 0.155484 9 H 0.155490 10 H 0.150229 11 C -0.412630 12 H 0.165883 13 H 0.175711 14 C -0.412656 15 H 0.165881 16 H 0.175702 17 S 1.340559 18 O -0.672925 19 O -0.643949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024706 2 C -0.016683 3 C 0.051153 4 C 0.051213 5 C -0.016695 6 C 0.024729 11 C -0.071036 14 C -0.071072 17 S 1.340559 18 O -0.672925 19 O -0.643949 APT charges: 1 1 C -0.161603 2 C -0.166421 3 C -0.082131 4 C -0.081915 5 C -0.166520 6 C -0.161532 7 H 0.190469 8 H 0.179012 9 H 0.179009 10 H 0.190464 11 C -0.264539 12 H 0.220271 13 H 0.123242 14 C -0.264684 15 H 0.220252 16 H 0.123285 17 S 1.671856 18 O -0.955940 19 O -0.792636 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028866 2 C 0.012591 3 C -0.082131 4 C -0.081915 5 C 0.012488 6 C 0.028932 11 C 0.078974 14 C 0.078853 17 S 1.671856 18 O -0.955940 19 O -0.792636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2243 Y= -0.0014 Z= -1.9534 Tot= 3.7699 N-N= 3.377072744173D+02 E-N=-6.035134502540D+02 KE=-3.434107917330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179100 -0.911260 2 O -1.109527 -1.101083 3 O -1.091759 -0.871186 4 O -1.031677 -1.024893 5 O -0.997333 -1.002859 6 O -0.910145 -0.910245 7 O -0.858977 -0.859475 8 O -0.782187 -0.777059 9 O -0.736737 -0.735602 10 O -0.731258 -0.607871 11 O -0.640873 -0.624418 12 O -0.619888 -0.575832 13 O -0.601199 -0.606863 14 O -0.554964 -0.472120 15 O -0.552540 -0.403004 16 O -0.541591 -0.426744 17 O -0.537177 -0.519977 18 O -0.532727 -0.426769 19 O -0.521929 -0.533835 20 O -0.512264 -0.481289 21 O -0.481913 -0.442145 22 O -0.466799 -0.448291 23 O -0.443630 -0.438863 24 O -0.435140 -0.269242 25 O -0.431653 -0.268637 26 O -0.415224 -0.381817 27 O -0.398901 -0.404874 28 O -0.329467 -0.296644 29 O -0.329429 -0.347642 30 V -0.054849 -0.293510 31 V -0.015595 -0.176850 32 V 0.016241 -0.263550 33 V 0.027774 -0.230581 34 V 0.046763 -0.097412 35 V 0.082046 -0.238585 36 V 0.101999 -0.037386 37 V 0.130765 -0.214229 38 V 0.134061 -0.206930 39 V 0.148558 -0.229263 40 V 0.159651 -0.195996 41 V 0.169929 -0.217928 42 V 0.175792 -0.197585 43 V 0.183560 -0.207575 44 V 0.196610 -0.235351 45 V 0.197510 -0.222740 46 V 0.201906 -0.240601 47 V 0.204235 -0.244155 48 V 0.208167 -0.268420 49 V 0.213874 -0.230414 50 V 0.215095 -0.230321 51 V 0.215312 -0.232409 52 V 0.220591 -0.224936 53 V 0.289486 -0.077378 54 V 0.292896 -0.123727 55 V 0.301187 -0.085622 56 V 0.302055 -0.106766 57 V 0.337385 -0.036204 Total kinetic energy from orbitals=-3.434107917330D+01 Exact polarizability: 160.781 0.007 107.372 19.751 -0.008 61.777 Approx polarizability: 131.059 0.005 83.339 27.272 0.001 56.621 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7617 -0.9629 -0.2956 -0.0181 1.0533 1.4695 Low frequencies --- 2.3094 73.6274 77.7101 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2480999 77.6102757 29.4598411 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.7617 73.6274 77.7101 Red. masses -- 5.9727 7.6319 6.2079 Frc consts -- 0.8338 0.0244 0.0221 IR Inten -- 10.2077 3.4746 1.5943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 7 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 8 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 12 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.04 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 98.0000 149.9344 165.3515 Red. masses -- 6.5264 10.1495 4.0941 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4810 4.9938 16.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 2 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 4 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 5 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 7 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 8 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6510 241.5011 287.7307 Red. masses -- 5.2872 13.2421 3.8468 Frc consts -- 0.1614 0.4550 0.1876 IR Inten -- 5.2387 83.9318 24.9313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 2 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 4 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 5 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 7 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 8 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 9 1 -0.24 0.00 0.38 0.09 0.04 0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.14 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2698 410.2065 442.5388 Red. masses -- 3.6338 2.5420 2.6365 Frc consts -- 0.2872 0.2520 0.3042 IR Inten -- 43.5214 0.5052 0.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 2 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.07 5 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 8 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 10 1 0.02 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 12 1 -0.27 0.21 -0.21 0.35 -0.06 0.17 -0.21 0.03 -0.03 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 16 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2821 486.3420 558.3636 Red. masses -- 2.9833 4.8323 6.7790 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1279 0.3620 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.00 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 0.14 -0.20 0.05 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 12 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 15 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2365 729.4213 741.3046 Red. masses -- 3.1357 1.1332 1.0746 Frc consts -- 0.9267 0.3552 0.3479 IR Inten -- 0.0285 3.3417 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 2 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 3 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 7 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 8 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 9 1 -0.21 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.00 11 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 12 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 -0.23 0.13 0.45 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 14 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.16 0.06 0.12 0.28 0.15 -0.32 -0.28 -0.17 0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0032 820.6265 859.5572 Red. masses -- 1.2593 5.6159 2.7377 Frc consts -- 0.4904 2.2282 1.1917 IR Inten -- 73.9880 2.3844 6.3360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 9 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 12 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 13 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 14 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 15 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3089 944.5448 955.8955 Red. masses -- 1.4649 1.5135 1.6193 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1272 5.6518 7.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 2 6 0.03 0.03 -0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 3 6 -0.03 0.00 0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 5 6 -0.03 0.03 0.10 0.02 0.06 0.05 0.04 0.09 0.00 6 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 0.02 -0.02 -0.04 7 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 0.02 -0.14 -0.19 8 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.12 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 11 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.11 -0.02 -0.06 0.32 0.05 0.20 -0.33 -0.06 -0.21 13 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 0.29 0.39 -0.01 14 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 0.11 -0.02 0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 16 1 -0.14 0.08 0.08 -0.30 0.39 0.01 -0.30 0.39 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6732 976.2341 985.6498 Red. masses -- 1.6684 2.9031 1.6946 Frc consts -- 0.8997 1.6301 0.9700 IR Inten -- 21.2786 195.0257 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 2 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 3 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 4 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 5 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 6 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 7 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 8 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 11 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 12 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 -0.06 0.00 -0.02 13 1 0.04 -0.21 -0.16 -0.25 -0.05 0.17 0.02 0.07 0.03 14 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 16 1 0.03 0.22 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1273 1049.1162 1103.5246 Red. masses -- 1.7325 1.1966 1.8016 Frc consts -- 1.0727 0.7760 1.2926 IR Inten -- 38.4394 2.1975 3.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 0.06 0.01 3 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 0.01 4 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 0.01 5 6 0.01 0.03 0.02 0.00 0.01 0.01 0.02 -0.06 0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 7 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 8 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 0.53 0.06 0.27 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 11 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 0.04 0.01 0.03 13 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 14 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 0.25 0.15 -0.36 0.29 0.11 -0.31 0.04 -0.01 0.03 16 1 0.30 0.19 -0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0179 1193.3608 1223.1093 Red. masses -- 1.3487 1.0583 17.7432 Frc consts -- 1.0785 0.8880 15.6392 IR Inten -- 11.2438 1.5579 220.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 8 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.30 -0.05 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 13 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 14 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8154 1304.7034 1314.1175 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4154 56.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 2 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 3 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 4 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 5 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 7 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 8 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 9 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 13 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 15 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7772 1381.9493 1449.3576 Red. masses -- 2.0057 1.9511 6.6483 Frc consts -- 2.1689 2.1954 8.2283 IR Inten -- 0.1102 1.9082 28.8991 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 9 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 -0.22 0.31 -0.11 11 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 12 1 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 13 1 0.10 0.31 -0.02 0.01 0.21 0.01 0.02 0.07 0.02 14 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 15 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3404 1640.5626 1651.9765 Red. masses -- 7.0128 9.5786 9.8629 Frc consts -- 9.7018 15.1893 15.8586 IR Inten -- 73.3711 3.5658 2.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 2 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.07 -0.05 4 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 5 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 6 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 7 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 8 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.07 0.05 12 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2739 2698.7054 2702.1092 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8927 4.6942 4.7116 IR Inten -- 0.4875 17.2356 90.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 0.00 -0.02 -0.39 -0.15 -0.43 0.38 0.14 0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0355 2748.4197 2753.7094 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4636 53.1453 58.7440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 9 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 13 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2760.9977 2761.6537 2770.5740 Red. masses -- 1.0554 1.0756 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2826 249.4821 21.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 -0.11 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 8 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.05 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.07 0.55 -0.12 0.03 0.24 -0.05 0.06 0.52 -0.12 13 1 0.22 -0.11 0.25 0.11 -0.05 0.13 0.23 -0.11 0.26 14 6 0.02 -0.04 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.07 0.56 0.12 0.03 -0.22 -0.05 0.06 -0.51 -0.12 16 1 -0.23 -0.11 -0.26 0.10 0.05 0.12 0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.060582574.247062756.92930 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00006 Z -0.02126 0.00006 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00513 0.70108 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55391 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.81 141.00 215.72 237.90 (Kelvin) 327.54 347.47 413.98 526.98 590.19 636.71 646.42 699.74 803.36 1018.99 1049.47 1066.57 1169.73 1180.70 1236.71 1286.71 1358.99 1375.32 1376.44 1404.58 1418.13 1474.93 1509.44 1587.72 1676.20 1716.98 1759.78 1825.54 1877.17 1890.72 1949.22 1988.31 2085.30 2204.69 2360.40 2376.82 2488.04 3882.83 3887.73 3948.05 3954.36 3961.97 3972.45 3973.40 3986.23 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188569D-43 -43.724531 -100.679452 Total V=0 0.613525D+17 16.787832 38.655413 Vib (Bot) 0.243464D-57 -57.613565 -132.660136 Vib (Bot) 1 0.279976D+01 0.447121 1.029533 Vib (Bot) 2 0.265108D+01 0.423423 0.974967 Vib (Bot) 3 0.209496D+01 0.321176 0.739536 Vib (Bot) 4 0.135241D+01 0.131109 0.301889 Vib (Bot) 5 0.122060D+01 0.086573 0.199341 Vib (Bot) 6 0.866062D+00 -0.062451 -0.143799 Vib (Bot) 7 0.811369D+00 -0.090782 -0.209033 Vib (Bot) 8 0.665446D+00 -0.176887 -0.407298 Vib (Bot) 9 0.498324D+00 -0.302488 -0.696505 Vib (Bot) 10 0.431234D+00 -0.365287 -0.841105 Vib (Bot) 11 0.389844D+00 -0.409109 -0.942007 Vib (Bot) 12 0.381914D+00 -0.418034 -0.962560 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277272 Vib (V=0) 0.792133D+03 2.898798 6.674729 Vib (V=0) 1 0.334406D+01 0.524273 1.207184 Vib (V=0) 2 0.319782D+01 0.504854 1.162469 Vib (V=0) 3 0.265380D+01 0.423869 0.975994 Vib (V=0) 4 0.194188D+01 0.288222 0.663656 Vib (V=0) 5 0.181904D+01 0.259842 0.598308 Vib (V=0) 6 0.150003D+01 0.176100 0.405486 Vib (V=0) 7 0.145306D+01 0.162283 0.373670 Vib (V=0) 8 0.133236D+01 0.124621 0.286950 Vib (V=0) 9 0.120592D+01 0.081319 0.187245 Vib (V=0) 10 0.116027D+01 0.064561 0.148657 Vib (V=0) 11 0.113402D+01 0.054620 0.125767 Vib (V=0) 12 0.112917D+01 0.052760 0.121485 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904733D+06 5.956520 13.715395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003661 -0.000002473 -0.000001441 2 6 -0.000000330 -0.000002121 -0.000002019 3 6 0.000014715 -0.000003197 0.000011261 4 6 -0.000040349 0.000018333 0.000001459 5 6 0.000008413 0.000004369 0.000000761 6 6 -0.000001918 0.000002007 0.000002331 7 1 0.000000385 0.000000359 -0.000001091 8 1 -0.000003854 -0.000002112 0.000007248 9 1 -0.000001318 -0.000000375 0.000002826 10 1 0.000001737 0.000000862 -0.000002205 11 6 -0.000017624 -0.000009337 -0.000010619 12 1 0.000001987 -0.000002862 -0.000000858 13 1 -0.000001351 0.000004512 -0.000000705 14 6 0.000023109 -0.000009495 -0.000001668 15 1 -0.000006292 -0.000007652 0.000001240 16 1 -0.000004424 -0.000015696 0.000023334 17 16 -0.000008085 0.000024268 -0.000000917 18 8 0.000010746 -0.000000183 -0.000011008 19 8 0.000020793 0.000000793 -0.000017929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040349 RMS 0.000010492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032981 RMS 0.000007177 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06039 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01802 0.01923 Eigenvalues --- 0.02087 0.02223 0.02311 0.02368 0.02588 Eigenvalues --- 0.02790 0.02952 0.03023 0.03044 0.04037 Eigenvalues --- 0.05069 0.07008 0.08166 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24860 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27615 Eigenvalues --- 0.27990 0.31301 0.36508 0.39522 0.42926 Eigenvalues --- 0.49749 0.52358 0.58285 0.62965 0.63743 Eigenvalues --- 0.70782 Eigenvectors required to have negative eigenvalues: R15 R19 D28 A27 D21 1 0.48186 0.33425 0.33153 0.30820 -0.27726 D30 D18 D41 R9 R6 1 0.27287 -0.21776 -0.20675 -0.12621 0.11919 Angle between quadratic step and forces= 59.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033870 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73628 0.00000 0.00000 0.00002 0.00002 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75866 0.00001 0.00000 0.00004 0.00004 2.75870 R7 2.59702 0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75388 0.00001 0.00000 0.00003 0.00003 2.75391 R9 2.59708 -0.00003 0.00000 -0.00006 -0.00006 2.59703 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47460 -0.00001 0.00000 0.00024 0.00024 4.47484 R16 4.68504 0.00000 0.00000 0.00023 0.00023 4.68527 R17 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R18 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R19 4.68635 -0.00003 0.00000 -0.00109 -0.00109 4.68526 R20 2.69426 -0.00001 0.00000 -0.00005 -0.00005 2.69421 R21 2.69089 -0.00001 0.00000 -0.00004 -0.00004 2.69085 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09113 0.00000 0.00000 0.00001 0.00001 2.09115 A10 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A11 2.09113 0.00001 0.00000 0.00002 0.00002 2.09115 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A17 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A20 2.16691 -0.00001 0.00000 -0.00001 -0.00001 2.16689 A21 1.59462 -0.00002 0.00000 -0.00022 -0.00022 1.59440 A22 1.95087 0.00001 0.00000 0.00005 0.00005 1.95092 A23 1.97779 0.00001 0.00000 0.00009 0.00009 1.97789 A24 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A25 2.16686 0.00001 0.00000 0.00003 0.00003 2.16689 A26 1.95091 -0.00001 0.00000 0.00001 0.00001 1.95092 A27 1.24560 -0.00001 0.00000 0.00028 0.00028 1.24588 A28 1.18655 0.00001 0.00000 0.00007 0.00007 1.18662 A29 1.86937 -0.00001 0.00000 0.00003 0.00003 1.86940 A30 1.98287 -0.00001 0.00000 -0.00045 -0.00045 1.98242 A31 0.91242 0.00001 0.00000 0.00001 0.00001 0.91243 A32 1.47357 -0.00001 0.00000 0.00009 0.00009 1.47366 A33 2.43172 -0.00001 0.00000 -0.00047 -0.00047 2.43125 A34 1.47364 -0.00001 0.00000 0.00001 0.00001 1.47366 A35 2.43143 -0.00001 0.00000 -0.00017 -0.00017 2.43125 A36 2.24381 0.00002 0.00000 0.00037 0.00037 2.24419 D1 0.02578 0.00000 0.00000 0.00022 0.00022 0.02600 D2 -3.13380 0.00000 0.00000 0.00032 0.00032 -3.13348 D3 -3.12082 0.00000 0.00000 0.00014 0.00014 -3.12068 D4 0.00278 0.00000 0.00000 0.00024 0.00024 0.00302 D5 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D6 3.13657 0.00000 0.00000 0.00012 0.00012 3.13670 D7 -3.13693 0.00000 0.00000 0.00024 0.00024 -3.13670 D8 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D9 -0.02481 0.00000 0.00000 -0.00053 -0.00053 -0.02534 D10 -2.98420 0.00000 0.00000 -0.00063 -0.00063 -2.98483 D11 3.13403 -0.00001 0.00000 -0.00062 -0.00062 3.13341 D12 0.17464 0.00000 0.00000 -0.00072 -0.00072 0.17392 D13 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D14 -2.96276 0.00000 0.00000 0.00032 0.00032 -2.96244 D15 2.96188 0.00000 0.00000 0.00056 0.00056 2.96244 D16 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D17 0.09470 0.00000 0.00000 -0.00007 -0.00007 0.09463 D18 -2.68384 0.00000 0.00000 -0.00024 -0.00024 -2.68408 D19 2.16308 0.00000 0.00000 -0.00010 -0.00010 2.16298 D20 -2.86140 0.00000 0.00000 -0.00017 -0.00017 -2.86157 D21 0.64324 0.00000 0.00000 -0.00034 -0.00034 0.64290 D22 -0.79302 0.00000 0.00000 -0.00020 -0.00020 -0.79322 D23 0.02545 0.00000 0.00000 -0.00011 -0.00011 0.02534 D24 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13341 D25 2.98479 0.00000 0.00000 0.00004 0.00004 2.98483 D26 -0.17398 0.00000 0.00000 0.00006 0.00006 -0.17392 D27 2.86165 -0.00001 0.00000 -0.00008 -0.00008 2.86157 D28 -0.64315 0.00000 0.00000 0.00025 0.00025 -0.64290 D29 -0.09440 -0.00001 0.00000 -0.00023 -0.00023 -0.09463 D30 2.68399 0.00000 0.00000 0.00010 0.00010 2.68408 D31 -0.02579 0.00000 0.00000 -0.00021 -0.00021 -0.02600 D32 3.12085 0.00000 0.00000 -0.00017 -0.00017 3.12068 D33 3.13372 0.00000 0.00000 -0.00023 -0.00023 3.13348 D34 -0.00282 0.00000 0.00000 -0.00019 -0.00019 -0.00302 D35 1.34662 0.00001 0.00000 0.00018 0.00018 1.34680 D36 2.68131 0.00000 0.00000 0.00021 0.00021 2.68151 D37 -1.02205 0.00001 0.00000 0.00030 0.00030 -1.02176 D38 -2.75389 0.00000 0.00000 0.00010 0.00010 -2.75379 D39 -1.41920 0.00000 0.00000 0.00013 0.00013 -1.41907 D40 1.16062 0.00001 0.00000 0.00022 0.00022 1.16084 D41 1.51470 0.00000 0.00000 -0.00019 -0.00019 1.51451 D42 -1.96032 0.00000 0.00000 0.00012 0.00012 -1.96021 D43 -1.69498 -0.00001 0.00000 0.00007 0.00007 -1.69491 D44 -2.10927 0.00000 0.00000 0.00016 0.00016 -2.10911 D45 2.65106 0.00000 0.00000 0.00006 0.00006 2.65112 D46 0.06939 -0.00001 0.00000 -0.00053 -0.00053 0.06886 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-4.516972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(13,17) 2.4792 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(16,17) 2.4799 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R21 R(17,19) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4124 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4375 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1425 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.8131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.978 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.8127 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.3812 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4125 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1429 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4371 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5937 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7822 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,11,12) 121.1919 -DE/DX = 0.0 ! ! A20 A(3,11,13) 124.1546 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.365 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7765 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3191 -DE/DX = 0.0 ! ! A24 A(4,14,15) 121.1896 -DE/DX = 0.0 ! ! A25 A(4,14,16) 124.1521 -DE/DX = 0.0 ! ! A26 A(15,14,16) 111.7786 -DE/DX = 0.0 ! ! A27 A(14,16,17) 71.3675 -DE/DX = 0.0 ! ! A28 A(11,17,16) 67.9844 -DE/DX = 0.0 ! ! A29 A(11,17,18) 107.1072 -DE/DX = 0.0 ! ! A30 A(11,17,19) 113.61 -DE/DX = 0.0 ! ! A31 A(13,17,16) 52.2775 -DE/DX = 0.0 ! ! A32 A(13,17,18) 84.4293 -DE/DX = 0.0 ! ! A33 A(13,17,19) 139.3273 -DE/DX = 0.0 ! ! A34 A(16,17,18) 84.4336 -DE/DX = 0.0 ! ! A35 A(16,17,19) 139.3105 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5611 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4771 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5536 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1594 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7123 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.733 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0115 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4217 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -170.9822 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5665 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 10.006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0267 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -169.7537 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 169.7033 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.0237 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 5.4258 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -153.7728 -DE/DX = 0.0 ! ! D19 D(2,3,11,17) 123.9353 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) -163.9463 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) 36.8551 -DE/DX = 0.0 ! ! D22 D(4,3,11,17) -45.4368 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4583 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5258 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 171.0158 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -9.9683 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 163.9604 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -36.8497 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.4087 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 153.7812 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.4776 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8118 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5488 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.1618 -DE/DX = 0.0 ! ! D35 D(3,11,17,16) 77.1556 -DE/DX = 0.0 ! ! D36 D(3,11,17,18) 153.6276 -DE/DX = 0.0 ! ! D37 D(3,11,17,19) -58.5592 -DE/DX = 0.0 ! ! D38 D(12,11,17,16) -157.7864 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -81.3144 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 66.4988 -DE/DX = 0.0 ! ! D41 D(4,14,16,17) 86.7857 -DE/DX = 0.0 ! ! D42 D(15,14,16,17) -112.3181 -DE/DX = 0.0 ! ! D43 D(14,16,17,11) -97.1151 -DE/DX = 0.0 ! ! D44 D(14,16,17,13) -120.852 -DE/DX = 0.0 ! ! D45 D(14,16,17,18) 151.8947 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:42:43 2018.