Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9812. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_P M6_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 -0.69698 0.88003 -0.5241 C -0.60846 -0.57305 -0.77552 C -1.69868 -1.4163 -0.27897 C -2.77165 -0.89051 0.34957 C -2.87266 0.54333 0.57505 C -1.89068 1.37577 0.16977 C 0.34862 1.69896 -0.78622 C 0.52189 -1.11788 -1.29578 H -1.60732 -2.48897 -0.45104 H -3.58957 -1.5146 0.70874 H -3.76411 0.91043 1.08277 H -1.95044 2.45173 0.33414 H 1.16552 1.48265 -1.46387 H 1.23037 -0.59067 -1.92872 S 1.82507 -0.05416 0.41601 O 3.10426 0.09583 -0.18632 O 1.43105 -0.46166 1.71727 H 0.36683 2.73134 -0.4572 H 0.67664 -2.19074 -1.33149 Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.75D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3537 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.465 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3584 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3501 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3496 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.5161 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4778 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4194 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.492 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.0496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0398 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6376 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6335 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2119 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6716 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7741 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.551 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.738 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7971 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4648 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7163 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4537 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.8297 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7115 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7097 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5765 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 125.6487 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 122.0385 calculate D2E/DX2 analytically ! ! A21 A(13,7,18) 111.5616 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.8271 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 90.0516 calculate D2E/DX2 analytically ! ! A24 A(2,8,19) 121.8776 calculate D2E/DX2 analytically ! ! A25 A(14,8,19) 111.5785 calculate D2E/DX2 analytically ! ! A26 A(15,8,19) 112.6094 calculate D2E/DX2 analytically ! ! A27 A(7,13,15) 81.5033 calculate D2E/DX2 analytically ! ! A28 A(8,15,13) 66.139 calculate D2E/DX2 analytically ! ! A29 A(8,15,16) 103.4805 calculate D2E/DX2 analytically ! ! A30 A(8,15,17) 112.0807 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 50.3802 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 81.6563 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 141.9584 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 80.6706 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 137.6271 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.9454 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.779 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.6311 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8703 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.9818 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4209 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0282 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.2292 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.3217 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 21.2874 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -169.4945 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -166.3245 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) 2.8936 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.0822 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -178.5652 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 173.8846 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -6.7628 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -26.8717 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 52.3786 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,19) 169.3334 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 161.5702 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -119.1796 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -2.2247 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.9462 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.2265 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.7321 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.0952 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.527 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 179.6816 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.3076 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.4839 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7644 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.8133 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.4535 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.0311 calculate D2E/DX2 analytically ! ! D35 D(1,7,13,15) -73.6992 calculate D2E/DX2 analytically ! ! D36 D(18,7,13,15) 116.1183 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,13) -78.8666 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,16) -153.2498 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,17) 59.7146 calculate D2E/DX2 analytically ! ! D40 D(19,8,15,13) 156.2124 calculate D2E/DX2 analytically ! ! D41 D(19,8,15,16) 81.8292 calculate D2E/DX2 analytically ! ! D42 D(19,8,15,17) -65.2064 calculate D2E/DX2 analytically ! ! D43 D(7,13,15,8) 94.1495 calculate D2E/DX2 analytically ! ! D44 D(7,13,15,14) 118.2014 calculate D2E/DX2 analytically ! ! D45 D(7,13,15,16) -157.0363 calculate D2E/DX2 analytically ! ! D46 D(7,13,15,17) -1.6889 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 -0.696977 0.880030 -0.524102 2 6 0 -0.608458 -0.573050 -0.775522 3 6 0 -1.698682 -1.416303 -0.278966 4 6 0 -2.771648 -0.890507 0.349569 5 6 0 -2.872655 0.543326 0.575051 6 6 0 -1.890680 1.375766 0.169769 7 6 0 0.348619 1.698963 -0.786217 8 6 0 0.521892 -1.117878 -1.295777 9 1 0 -1.607321 -2.488972 -0.451037 10 1 0 -3.589568 -1.514597 0.708742 11 1 0 -3.764114 0.910431 1.082773 12 1 0 -1.950441 2.451730 0.334135 13 1 0 1.165522 1.482652 -1.463871 14 1 0 1.230369 -0.590674 -1.928724 15 16 0 1.825071 -0.054160 0.416014 16 8 0 3.104263 0.095826 -0.186322 17 8 0 1.431046 -0.461663 1.717274 18 1 0 0.366831 2.731336 -0.457202 19 1 0 0.676641 -2.190741 -1.331487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477325 0.000000 3 C 2.517270 1.465002 0.000000 4 C 2.863977 2.458861 1.350101 0.000000 5 C 2.460708 2.863028 2.438791 1.454964 0.000000 6 C 1.467017 2.517052 2.834409 2.438119 1.349624 7 C 1.353745 2.465391 3.762131 4.210871 3.683090 8 C 2.464297 1.358379 2.460470 3.688667 4.216936 9 H 3.490593 2.184897 1.090217 2.133475 3.442202 10 H 3.952370 3.460718 2.135575 1.089719 2.183320 11 H 3.462701 3.951220 3.396179 2.183107 1.089609 12 H 2.185860 3.490208 3.924405 3.441681 2.133196 13 H 2.171456 2.801203 4.244008 4.941837 4.620217 14 H 2.801891 2.170592 3.461604 4.614830 4.938588 15 S 2.849080 2.758816 3.841258 4.672656 4.738239 16 O 3.895959 3.818226 5.036209 5.982170 6.041812 17 O 3.369331 3.222734 3.832950 4.440401 4.564704 18 H 2.136234 3.459983 4.636919 4.859905 4.043168 19 H 3.459528 2.139509 2.711036 4.050587 4.869036 6 7 8 9 10 6 C 0.000000 7 C 2.456181 0.000000 8 C 3.766509 2.867798 0.000000 9 H 3.924524 4.634312 2.669650 0.000000 10 H 3.395719 5.298225 4.591251 2.494754 0.000000 11 H 2.135385 4.585791 5.304845 4.308163 2.459904 12 H 1.090085 2.665994 4.638011 5.014455 4.307995 13 H 3.467070 1.083206 2.684264 4.948564 6.026162 14 H 4.243996 2.706519 1.086511 3.720158 5.571504 15 S 3.989001 2.588187 2.400000 4.296673 5.615771 16 O 5.168607 3.243994 3.061472 5.380546 6.942764 17 O 4.099363 3.479572 3.214911 4.247732 5.228037 18 H 2.706847 1.083687 3.942550 5.581123 5.919499 19 H 4.643800 3.941410 1.084554 2.465891 4.777054 11 12 13 14 15 11 H 0.000000 12 H 2.495089 0.000000 13 H 5.578005 3.725743 0.000000 14 H 6.022233 4.949172 2.125788 0.000000 15 S 5.710866 4.532183 2.516101 2.477764 0.000000 16 O 7.031983 5.600999 2.704466 2.649288 1.421843 17 O 5.410630 4.672835 3.737720 3.653795 1.419363 18 H 4.769898 2.464578 1.791787 3.734545 3.263121 19 H 5.930112 5.588237 3.708146 1.795417 2.989587 16 17 18 19 16 O 0.000000 17 O 2.595020 0.000000 18 H 3.809570 4.007012 0.000000 19 H 3.526066 3.585217 5.008712 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 -0.696977 0.880030 -0.524102 2 6 0 -0.608458 -0.573050 -0.775522 3 6 0 -1.698682 -1.416303 -0.278966 4 6 0 -2.771648 -0.890507 0.349569 5 6 0 -2.872655 0.543326 0.575051 6 6 0 -1.890680 1.375766 0.169769 7 6 0 0.348619 1.698963 -0.786217 8 6 0 0.521892 -1.117878 -1.295777 9 1 0 -1.607321 -2.488972 -0.451037 10 1 0 -3.589568 -1.514597 0.708742 11 1 0 -3.764114 0.910431 1.082773 12 1 0 -1.950441 2.451730 0.334135 13 1 0 1.165522 1.482652 -1.463871 14 1 0 1.230369 -0.590674 -1.928724 15 16 0 1.825071 -0.054160 0.416014 16 8 0 3.104263 0.095826 -0.186322 17 8 0 1.431046 -0.461663 1.717274 18 1 0 0.366831 2.731336 -0.457202 19 1 0 0.676641 -2.190741 -1.331487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117428 0.7001926 0.6554054 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.317095410521 1.663015953333 -0.990409224223 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 -1.149818891701 -1.082907304901 -1.465524168554 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 -3.210043761516 -2.676424424040 -0.527169318912 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 -5.237655597593 -1.682813872445 0.660589696021 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 -5.428531018331 1.026737828188 1.086688923916 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 -3.572867113782 2.599821349733 0.320816937328 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 C7 Shell 7 SP 6 bf 25 - 28 0.658794758945 3.210574937489 -1.485734789545 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 C8 Shell 8 SP 6 bf 29 - 32 0.986232986837 -2.112483130131 -2.448663637818 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 H9 Shell 9 S 6 bf 33 - 33 -3.037396602087 -4.703475074628 -0.852336384324 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 34 - 34 -6.783300460085 -2.862172970995 1.339328300348 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 H11 Shell 11 S 6 bf 35 - 35 -7.113144349450 1.720465831450 2.046144455557 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 H12 Shell 12 S 6 bf 36 - 36 -3.685798927074 4.633098644694 0.631423662886 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 37 - 37 2.202517683936 2.801806304340 -2.766315262399 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 H14 Shell 14 S 6 bf 38 - 38 2.325060542250 -1.116212026489 -3.644760124450 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 S15 Shell 15 SPD 6 bf 39 - 47 3.448884507847 -0.102347560903 0.786152548920 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 O16 Shell 16 SP 6 bf 48 - 51 5.866207074578 0.181084771926 -0.352097531057 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 O17 Shell 17 SP 6 bf 52 - 55 2.704285126625 -0.872416588900 3.245177576599 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 H18 Shell 18 S 6 bf 56 - 56 0.693210556951 5.161477172610 -0.863986545933 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 H19 Shell 19 S 6 bf 57 - 57 1.278666106357 -4.139900394077 -2.516145758023 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 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 336.6325024148 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) = 0.123502161478E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=4.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-09 Max=5.24D-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 -- -1.17695 -1.10706 -1.09661 -1.03128 -1.00071 Alpha occ. eigenvalues -- -0.91353 -0.85471 -0.78090 -0.73573 -0.72961 Alpha occ. eigenvalues -- -0.64134 -0.62092 -0.60396 -0.55397 -0.54769 Alpha occ. eigenvalues -- -0.54221 -0.53811 -0.53192 -0.51861 -0.50739 Alpha occ. eigenvalues -- -0.48452 -0.46484 -0.44095 -0.43220 -0.42960 Alpha occ. eigenvalues -- -0.41402 -0.40562 -0.33696 -0.32640 Alpha virt. eigenvalues -- -0.04960 -0.01273 0.02046 0.02709 0.03679 Alpha virt. eigenvalues -- 0.08159 0.10696 0.12727 0.13204 0.14339 Alpha virt. eigenvalues -- 0.15719 0.17304 0.17981 0.18497 0.19829 Alpha virt. eigenvalues -- 0.19860 0.20419 0.20486 0.20949 0.21378 Alpha virt. eigenvalues -- 0.21468 0.21513 0.22249 0.29873 0.30513 Alpha virt. eigenvalues -- 0.30982 0.31669 0.34789 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17695 -1.10706 -1.09661 -1.03128 -1.00071 1 1 C 1S 0.04861 0.40882 -0.06254 -0.25303 -0.31185 2 1PX 0.02008 -0.02551 -0.00273 -0.18122 0.00640 3 1PY -0.00950 -0.05984 0.00183 0.00006 -0.20057 4 1PZ 0.00015 0.01926 0.00540 0.07436 -0.04590 5 2 C 1S 0.05690 0.41112 -0.05628 -0.26120 0.30034 6 1PX 0.02478 -0.03114 -0.00059 -0.17939 0.01445 7 1PY 0.00601 0.04534 -0.00801 -0.04191 -0.20361 8 1PZ 0.00403 0.03873 0.00530 0.06881 -0.02021 9 3 C 1S 0.01742 0.33081 -0.03917 0.16830 0.37624 10 1PX 0.00916 0.00717 0.00000 -0.15683 0.03460 11 1PY 0.00692 0.11580 -0.01400 0.04090 0.00931 12 1PZ -0.00188 0.01077 0.00020 0.08412 -0.01732 13 4 C 1S 0.00754 0.30168 -0.03711 0.38575 0.17499 14 1PX 0.00505 0.09471 -0.01089 0.03134 0.08158 15 1PY 0.00179 0.05753 -0.00766 0.06843 -0.10290 16 1PZ -0.00195 -0.04299 0.00540 -0.00985 -0.05581 17 5 C 1S 0.00706 0.30129 -0.03851 0.38883 -0.16374 18 1PX 0.00470 0.10093 -0.01265 0.04194 -0.06619 19 1PY -0.00087 -0.02843 0.00297 -0.05478 -0.12742 20 1PZ -0.00215 -0.05578 0.00735 -0.02975 0.01822 21 6 C 1S 0.01396 0.32946 -0.04409 0.17684 -0.37432 22 1PX 0.00753 0.02227 -0.00386 -0.14693 -0.04128 23 1PY -0.00507 -0.11112 0.01302 -0.08524 -0.00382 24 1PZ -0.00308 -0.02444 0.00476 0.06215 0.01918 25 7 C 1S 0.04742 0.20245 -0.05601 -0.31262 -0.31571 26 1PX 0.00500 -0.08256 0.00173 0.04820 0.10355 27 1PY -0.02240 -0.07641 0.01490 0.08548 0.01758 28 1PZ 0.00749 0.02145 0.00380 0.00010 -0.03880 29 8 C 1S 0.06632 0.20368 -0.05214 -0.32339 0.30391 30 1PX 0.00798 -0.09127 -0.00077 0.06105 -0.09925 31 1PY 0.02010 0.05376 -0.01576 -0.07375 -0.01152 32 1PZ 0.02347 0.04594 0.00235 -0.03006 0.04060 33 9 H 1S 0.00633 0.10194 -0.01221 0.04245 0.17151 34 10 H 1S 0.00135 0.08620 -0.01072 0.14401 0.06993 35 11 H 1S 0.00123 0.08609 -0.01118 0.14516 -0.06533 36 12 H 1S 0.00448 0.10162 -0.01452 0.04641 -0.17198 37 13 H 1S 0.03201 0.07066 -0.03766 -0.14138 -0.09456 38 14 H 1S 0.03888 0.07068 -0.03816 -0.14404 0.09103 39 15 S 1S 0.63558 -0.02520 -0.00752 -0.01471 -0.00042 40 1PX 0.15418 -0.10744 -0.29875 0.08899 -0.00616 41 1PY -0.05343 -0.00661 -0.10495 -0.00602 -0.03638 42 1PZ 0.12854 0.00514 0.36324 0.05609 -0.01956 43 1D 0 0.03774 0.00489 0.06474 0.00089 -0.00041 44 1D+1 -0.07731 0.01396 0.01305 -0.01410 0.00243 45 1D-1 -0.03632 0.00091 -0.02499 -0.00364 0.00362 46 1D+2 0.04589 -0.01062 -0.04502 0.00616 0.00024 47 1D-2 0.02197 -0.00280 -0.00157 0.00265 0.00278 48 16 O 1S 0.43138 -0.14242 -0.57181 0.08753 -0.00383 49 1PX -0.21860 0.04044 0.17359 -0.00823 -0.00019 50 1PY -0.03630 0.00675 0.01206 -0.00519 -0.00919 51 1PZ 0.13063 -0.03058 -0.05337 0.02906 -0.00486 52 17 O 1S 0.44860 0.02538 0.58574 0.04246 -0.01509 53 1PX 0.09849 -0.01618 0.03088 0.02216 -0.00337 54 1PY 0.07037 0.00156 0.05405 0.00315 -0.01008 55 1PZ -0.23276 -0.00920 -0.16970 -0.00094 -0.00060 56 18 H 1S 0.01452 0.06600 -0.01901 -0.10412 -0.14394 57 19 H 1S 0.02345 0.06637 -0.01709 -0.10871 0.13953 6 7 8 9 10 O O O O O Eigenvalues -- -0.91353 -0.85471 -0.78090 -0.73573 -0.72961 1 1 C 1S 0.13840 -0.18585 0.21199 -0.19006 -0.08629 2 1PX 0.15038 0.21236 0.05536 0.14760 0.02830 3 1PY 0.10654 0.09973 -0.29948 -0.07878 -0.07002 4 1PZ -0.04688 -0.07688 -0.07946 -0.09261 0.01509 5 2 C 1S -0.12865 -0.19474 0.21220 0.20615 0.03124 6 1PX -0.16087 0.21684 0.01633 -0.11283 -0.06251 7 1PY 0.06448 -0.03622 0.31293 -0.14174 -0.01570 8 1PZ 0.08121 -0.10275 0.02461 0.02646 0.07738 9 3 C 1S 0.29062 -0.19455 -0.28405 0.11219 0.07804 10 1PX -0.16415 -0.14850 0.00942 0.24583 0.06667 11 1PY -0.00986 -0.03798 0.20152 0.02268 0.00921 12 1PZ 0.08267 0.07940 0.01731 -0.13397 -0.02374 13 4 C 1S 0.28289 0.29598 0.09698 -0.21985 -0.10003 14 1PX 0.07884 -0.16406 -0.11566 0.03907 0.06768 15 1PY -0.17662 0.09078 0.18493 0.15511 0.02383 16 1PZ -0.06388 0.09882 0.08202 -0.00451 -0.02808 17 5 C 1S -0.29031 0.28828 0.09917 0.23971 0.04513 18 1PX -0.05112 -0.14846 -0.08820 -0.09024 0.01862 19 1PY -0.19478 -0.14306 -0.21376 0.11698 0.07564 20 1PZ 0.00368 0.06157 0.01813 0.05993 0.00390 21 6 C 1S -0.28820 -0.19711 -0.28316 -0.13606 -0.00607 22 1PX 0.16832 -0.14404 0.03502 -0.24033 -0.08637 23 1PY 0.03830 -0.00787 -0.19450 -0.04661 -0.02338 24 1PZ -0.07872 0.07955 -0.04590 0.11881 0.05158 25 7 C 1S 0.35045 0.28518 -0.17099 0.25976 0.01790 26 1PX -0.03362 0.10391 -0.04702 0.17220 0.11416 27 1PY -0.00697 0.02486 -0.18207 0.10165 -0.00630 28 1PZ 0.00714 -0.04701 -0.01488 -0.07813 -0.00402 29 8 C 1S -0.34974 0.27763 -0.17287 -0.20925 -0.15124 30 1PX 0.03031 0.10715 -0.06992 -0.21044 0.00108 31 1PY 0.00034 0.00627 0.16899 0.02425 0.04961 32 1PZ -0.00664 -0.05294 0.04823 0.08538 0.08082 33 9 H 1S 0.11971 -0.07794 -0.24829 0.06269 0.03452 34 10 H 1S 0.13773 0.19237 0.04901 -0.17204 -0.09090 35 11 H 1S -0.14172 0.18798 0.05044 0.19445 0.02732 36 12 H 1S -0.11893 -0.07927 -0.24860 -0.07028 -0.00997 37 13 H 1S 0.13973 0.19739 -0.08096 0.20373 0.06603 38 14 H 1S -0.14169 0.19328 -0.08255 -0.19377 -0.07525 39 15 S 1S -0.00571 0.07366 0.00410 -0.15813 0.48480 40 1PX 0.01009 -0.06709 -0.00788 0.02442 -0.05936 41 1PY 0.04998 0.00469 0.00985 0.06077 0.03711 42 1PZ 0.02338 -0.05850 0.00269 0.04026 -0.03948 43 1D 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22 1PX 0.98352 23 1PY 1.07143 24 1PZ 1.00411 25 7 C 1S 1.13045 26 1PX 1.06553 27 1PY 1.11092 28 1PZ 1.07551 29 8 C 1S 1.13139 30 1PX 1.06027 31 1PY 1.15175 32 1PZ 1.07057 33 9 H 1S 0.84282 34 10 H 1S 0.84972 35 11 H 1S 0.84920 36 12 H 1S 0.84470 37 13 H 1S 0.82584 38 14 H 1S 0.82035 39 15 S 1S 1.87092 40 1PX 0.83235 41 1PY 0.76889 42 1PZ 0.80735 43 1D 0 0.10294 44 1D+1 0.20756 45 1D-1 0.06802 46 1D+2 0.06815 47 1D-2 0.05551 48 16 O 1S 1.87358 49 1PX 1.54603 50 1PY 1.61281 51 1PZ 1.60716 52 17 O 1S 1.87363 53 1PX 1.64394 54 1PY 1.59539 55 1PZ 1.49817 56 18 H 1S 0.83640 57 19 H 1S 0.83269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.923575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179829 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128670 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170941 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.382408 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413990 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849721 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844705 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.825841 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.820349 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781691 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836402 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832691 Mulliken charges: 1 1 C 0.051514 2 C 0.076425 3 C -0.179829 4 C -0.117965 5 C -0.128670 6 C -0.170941 7 C -0.382408 8 C -0.413990 9 H 0.157181 10 H 0.150279 11 H 0.150800 12 H 0.155295 13 H 0.174159 14 H 0.179651 15 S 1.218309 16 O -0.639583 17 O -0.611133 18 H 0.163598 19 H 0.167309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051514 2 C 0.076425 3 C -0.022649 4 C 0.032314 5 C 0.022130 6 C -0.015645 7 C -0.044651 8 C -0.067031 15 S 1.218309 16 O -0.639583 17 O -0.611133 APT charges: 1 1 C 0.051514 2 C 0.076425 3 C -0.179829 4 C -0.117965 5 C -0.128670 6 C -0.170941 7 C -0.382408 8 C -0.413990 9 H 0.157181 10 H 0.150279 11 H 0.150800 12 H 0.155295 13 H 0.174159 14 H 0.179651 15 S 1.218309 16 O -0.639583 17 O -0.611133 18 H 0.163598 19 H 0.167309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051514 2 C 0.076425 3 C -0.022649 4 C 0.032314 5 C 0.022130 6 C -0.015645 7 C -0.044651 8 C -0.067031 15 S 1.218309 16 O -0.639583 17 O -0.611133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2915 Y= 0.6184 Z= -1.6695 Tot= 3.7421 N-N= 3.366325024148D+02 E-N=-6.014063666132D+02 KE=-3.431945783388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176955 -0.908354 2 O -1.107060 -1.100099 3 O -1.096605 -0.875704 4 O -1.031277 -1.024559 5 O -1.000711 -1.004617 6 O -0.913533 -0.911246 7 O -0.854711 -0.857183 8 O -0.780901 -0.776175 9 O -0.735731 -0.723564 10 O -0.729611 -0.615327 11 O -0.641345 -0.623873 12 O -0.620921 -0.578035 13 O -0.603964 -0.609654 14 O -0.553970 -0.411965 15 O -0.547693 -0.453274 16 O -0.542212 -0.444550 17 O -0.538112 -0.516905 18 O -0.531919 -0.414074 19 O -0.518609 -0.525734 20 O -0.507394 -0.482232 21 O -0.484524 -0.443803 22 O -0.464845 -0.448120 23 O -0.440951 -0.435481 24 O -0.432204 -0.269816 25 O -0.429598 -0.272492 26 O -0.414016 -0.394892 27 O -0.405621 -0.410427 28 O -0.336961 -0.312474 29 O -0.326401 -0.315099 30 V -0.049597 -0.303069 31 V -0.012734 -0.154445 32 V 0.020455 -0.251289 33 V 0.027086 -0.247172 34 V 0.036787 -0.109628 35 V 0.081589 -0.238675 36 V 0.106963 -0.027368 37 V 0.127266 -0.219055 38 V 0.132039 -0.211173 39 V 0.143388 -0.230693 40 V 0.157192 -0.197090 41 V 0.173040 -0.211413 42 V 0.179810 -0.198197 43 V 0.184975 -0.210684 44 V 0.198286 -0.219413 45 V 0.198598 -0.234883 46 V 0.204194 -0.239514 47 V 0.204856 -0.238175 48 V 0.209486 -0.266724 49 V 0.213781 -0.218545 50 V 0.214683 -0.228360 51 V 0.215128 -0.230320 52 V 0.222487 -0.240601 53 V 0.298729 -0.060026 54 V 0.305126 -0.123949 55 V 0.309817 -0.097114 56 V 0.316688 -0.104931 57 V 0.347890 -0.041236 Total kinetic energy from orbitals=-3.431945783388D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.433 9.250 77.729 -36.765 -2.019 55.946 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 0.000015953 0.000001471 -0.000009772 2 6 -0.000019411 -0.000005692 0.000001264 3 6 0.000034685 0.000028372 -0.000007706 4 6 -0.000015126 -0.000010217 0.000007278 5 6 -0.000020282 0.000001895 0.000011932 6 6 0.000031214 -0.000001021 -0.000013223 7 6 -0.004421694 0.005211113 -0.003566745 8 6 -0.006505737 -0.005317266 -0.008533009 9 1 -0.000003427 -0.000012653 0.000000879 10 1 0.000000455 0.000002525 -0.000006721 11 1 0.000002520 -0.000001473 -0.000001332 12 1 -0.000004380 0.000010149 0.000007631 13 1 0.000003894 -0.000000213 0.000001897 14 1 0.000000874 0.000003319 -0.000004154 15 16 0.010933163 0.000078026 0.012138571 16 8 -0.000044839 -0.000006173 -0.000000664 17 8 -0.000005286 0.000005461 -0.000033177 18 1 0.000001763 -0.000006251 -0.000005158 19 1 0.000015660 0.000018628 0.000012209 ------------------------------------------------------------------- Cartesian Forces: Max 0.012138571 RMS 0.002870703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009761976 RMS 0.001569719 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 --- -0.00363 0.00349 0.00448 0.00660 0.00791 Eigenvalues --- 0.00871 0.01031 0.01263 0.01512 0.01604 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02444 Eigenvalues --- 0.02705 0.02885 0.03009 0.03035 0.03774 Eigenvalues --- 0.03957 0.06788 0.07654 0.09216 0.10360 Eigenvalues --- 0.10404 0.10928 0.11069 0.11106 0.13754 Eigenvalues --- 0.14687 0.14784 0.16189 0.23395 0.24868 Eigenvalues --- 0.25962 0.26198 0.27145 0.27443 0.27634 Eigenvalues --- 0.27960 0.30807 0.38165 0.38709 0.41905 Eigenvalues --- 0.50325 0.53129 0.63182 0.65396 0.67151 Eigenvalues --- 0.71858 Eigenvectors required to have negative eigenvalues: R16 D17 D9 R18 D20 1 0.42813 0.34058 -0.33094 0.28734 0.24249 D11 D35 A27 R19 D18 1 -0.24155 0.23744 0.19783 0.18365 0.16882 RFO step: Lambda0=8.483896376D-03 Lambda=-3.14397606D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.08998225 RMS(Int)= 0.00571896 Iteration 2 RMS(Cart)= 0.00573362 RMS(Int)= 0.00228073 Iteration 3 RMS(Cart)= 0.00004257 RMS(Int)= 0.00228051 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00228051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79174 0.00182 0.00000 -0.01725 -0.01778 2.77396 R2 2.77226 -0.00006 0.00000 -0.00797 -0.00827 2.76399 R3 2.55821 0.00084 0.00000 0.01797 0.01810 2.57631 R4 2.76845 -0.00005 0.00000 -0.00803 -0.00833 2.76012 R5 2.56696 0.00110 0.00000 0.01757 0.01757 2.58453 R6 2.55132 0.00008 0.00000 0.00453 0.00485 2.55617 R7 2.06021 0.00001 0.00000 -0.00040 -0.00040 2.05982 R8 2.74948 0.00010 0.00000 -0.00658 -0.00594 2.74354 R9 2.05927 0.00000 0.00000 -0.00030 -0.00030 2.05897 R10 2.55042 0.00005 0.00000 0.00453 0.00487 2.55529 R11 2.05906 0.00000 0.00000 0.00010 0.00010 2.05916 R12 2.05996 0.00001 0.00000 -0.00010 -0.00010 2.05986 R13 2.04696 0.00148 0.00000 -0.00182 -0.00157 2.04539 R14 2.04787 -0.00001 0.00000 0.00051 0.00051 2.04838 R15 2.05321 -0.00031 0.00000 -0.00069 -0.00016 2.05304 R16 4.53534 0.00976 0.00000 -0.10170 -0.10296 4.43239 R17 2.04951 -0.00002 0.00000 0.00114 0.00114 2.05065 R18 4.75474 0.00561 0.00000 -0.08366 -0.08414 4.67060 R19 4.68230 0.00174 0.00000 -0.06933 -0.06812 4.61418 R20 2.68689 -0.00004 0.00000 0.00523 0.00523 2.69212 R21 2.68221 -0.00003 0.00000 0.00722 0.00722 2.68943 A1 2.05062 -0.00011 0.00000 0.00367 0.00385 2.05447 A2 2.11271 0.00034 0.00000 -0.01039 -0.01482 2.09789 A3 2.11254 -0.00018 0.00000 0.00068 0.00370 2.11624 A4 2.05316 -0.00025 0.00000 0.00374 0.00411 2.05727 A5 2.10545 0.00047 0.00000 -0.00984 -0.01431 2.09114 A6 2.11555 -0.00011 0.00000 -0.00063 0.00220 2.11775 A7 2.12357 0.00005 0.00000 -0.00156 -0.00239 2.12118 A8 2.03809 -0.00002 0.00000 0.00326 0.00366 2.04176 A9 2.12147 -0.00003 0.00000 -0.00177 -0.00137 2.12010 A10 2.10728 0.00017 0.00000 -0.00175 -0.00163 2.10564 A11 2.12576 -0.00009 0.00000 -0.00131 -0.00136 2.12440 A12 2.05015 -0.00009 0.00000 0.00306 0.00300 2.05315 A13 2.10690 0.00015 0.00000 -0.00097 -0.00084 2.10606 A14 2.04995 -0.00007 0.00000 0.00303 0.00296 2.05292 A15 2.12633 -0.00007 0.00000 -0.00205 -0.00212 2.12421 A16 2.12427 0.00000 0.00000 -0.00211 -0.00291 2.12135 A17 2.03697 0.00001 0.00000 0.00338 0.00376 2.04073 A18 2.12191 -0.00001 0.00000 -0.00134 -0.00095 2.12096 A19 2.19298 -0.00231 0.00000 -0.00837 -0.01410 2.17888 A20 2.12997 0.00111 0.00000 -0.00874 -0.00752 2.12245 A21 1.94712 0.00134 0.00000 0.00345 0.00434 1.95145 A22 2.17864 0.00010 0.00000 -0.00652 -0.00813 2.17052 A23 1.57170 0.00400 0.00000 0.05719 0.05493 1.62662 A24 2.12717 0.00023 0.00000 -0.01167 -0.01083 2.11634 A25 1.94741 -0.00016 0.00000 0.00005 -0.00162 1.94579 A26 1.96540 -0.00170 0.00000 -0.00625 -0.00557 1.95983 A27 1.42250 0.00624 0.00000 -0.10887 -0.11227 1.31023 A28 1.15434 -0.00231 0.00000 0.03672 0.03752 1.19186 A29 1.80608 0.00026 0.00000 0.09561 0.09373 1.89981 A30 1.95618 0.00042 0.00000 0.04227 0.04516 2.00134 A31 0.87930 -0.00089 0.00000 0.03982 0.04183 0.92114 A32 1.42517 0.00158 0.00000 0.07968 0.07569 1.50086 A33 2.47764 -0.00104 0.00000 -0.11838 -0.12477 2.35288 A34 1.40797 0.00037 0.00000 0.09221 0.08955 1.49752 A35 2.40205 -0.00015 0.00000 0.05555 0.05530 2.45735 A36 2.30288 -0.00005 0.00000 -0.04763 -0.05982 2.24307 D1 -0.03105 -0.00007 0.00000 0.04456 0.04478 0.01373 D2 -3.03043 -0.00088 0.00000 0.09731 0.09707 -2.93336 D3 2.98225 0.00034 0.00000 -0.00813 -0.00726 2.97499 D4 -0.01714 -0.00047 0.00000 0.04463 0.04503 0.02789 D5 0.00735 0.00023 0.00000 -0.03553 -0.03579 -0.02845 D6 -3.12463 0.00016 0.00000 -0.02711 -0.02732 3.13124 D7 -3.00597 -0.00021 0.00000 0.01801 0.01826 -2.98770 D8 0.14524 -0.00029 0.00000 0.02643 0.02674 0.17198 D9 0.37154 -0.00201 0.00000 0.19977 0.19922 0.57075 D10 -2.95824 -0.00085 0.00000 0.10287 0.10316 -2.85507 D11 -2.90291 -0.00158 0.00000 0.14539 0.14525 -2.75766 D12 0.05050 -0.00042 0.00000 0.04848 0.04919 0.09970 D13 0.03634 -0.00015 0.00000 -0.02676 -0.02666 0.00969 D14 -3.11655 -0.00023 0.00000 -0.03367 -0.03353 3.13310 D15 3.03486 0.00071 0.00000 -0.08062 -0.08120 2.95366 D16 -0.11803 0.00064 0.00000 -0.08753 -0.08808 -0.20611 D17 -0.46900 0.00191 0.00000 -0.18226 -0.18067 -0.64967 D18 0.91418 0.00038 0.00000 -0.12687 -0.12659 0.78759 D19 2.95542 0.00117 0.00000 -0.09827 -0.09831 2.85712 D20 2.81993 0.00107 0.00000 -0.12792 -0.12661 2.69332 D21 -2.08008 -0.00045 0.00000 -0.07253 -0.07254 -2.15261 D22 -0.03883 0.00034 0.00000 -0.04393 -0.04425 -0.08308 D23 -0.01651 0.00021 0.00000 -0.00293 -0.00315 -0.01966 D24 3.12809 0.00003 0.00000 -0.00496 -0.00502 3.12307 D25 3.13692 0.00029 0.00000 0.00427 0.00401 3.14092 D26 -0.00166 0.00011 0.00000 0.00225 0.00213 0.00047 D27 -0.00920 -0.00005 0.00000 0.01423 0.01423 0.00503 D28 3.13603 -0.00014 0.00000 0.01177 0.01186 -3.13529 D29 3.12951 0.00012 0.00000 0.01616 0.01602 -3.13766 D30 -0.00844 0.00003 0.00000 0.01371 0.01365 0.00521 D31 0.01334 -0.00018 0.00000 0.00611 0.00623 0.01957 D32 -3.13833 -0.00011 0.00000 -0.00270 -0.00261 -3.14094 D33 -3.13205 -0.00009 0.00000 0.00868 0.00871 -3.12334 D34 -0.00054 -0.00001 0.00000 -0.00013 -0.00013 -0.00067 D35 -1.28629 -0.00011 0.00000 -0.17538 -0.17361 -1.45990 D36 2.02665 -0.00120 0.00000 -0.08614 -0.08479 1.94185 D37 -1.37648 0.00283 0.00000 0.04630 0.04874 -1.32774 D38 -2.67471 0.00200 0.00000 -0.00910 -0.00670 -2.68141 D39 1.04222 0.00133 0.00000 -0.08853 -0.08911 0.95311 D40 2.72642 0.00103 0.00000 0.03214 0.03387 2.76029 D41 1.42819 0.00020 0.00000 -0.02327 -0.02157 1.40662 D42 -1.13807 -0.00046 0.00000 -0.10270 -0.10397 -1.24204 D43 1.64322 -0.00177 0.00000 0.02867 0.02268 1.66590 D44 2.06300 -0.00083 0.00000 0.03291 0.02790 2.09090 D45 -2.74080 -0.00158 0.00000 0.08478 0.08035 -2.66045 D46 -0.02948 0.00008 0.00000 -0.12388 -0.11539 -0.14486 Item Value Threshold Converged? Maximum Force 0.009762 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.556063 0.001800 NO RMS Displacement 0.091162 0.001200 NO Predicted change in Energy= 3.475918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701222 0.848335 -0.518507 2 6 0 -0.635882 -0.592420 -0.791884 3 6 0 -1.746356 -1.424872 -0.336685 4 6 0 -2.811045 -0.893948 0.306949 5 6 0 -2.871368 0.529013 0.588588 6 6 0 -1.867260 1.350667 0.207675 7 6 0 0.386055 1.639211 -0.744334 8 6 0 0.530059 -1.146655 -1.243478 9 1 0 -1.686760 -2.491237 -0.554472 10 1 0 -3.648884 -1.509603 0.632739 11 1 0 -3.749083 0.903106 1.114926 12 1 0 -1.897848 2.420853 0.412449 13 1 0 1.114418 1.479772 -1.528936 14 1 0 1.209574 -0.663051 -1.939685 15 16 0 1.839549 0.010193 0.321256 16 8 0 3.154683 0.165249 -0.203999 17 8 0 1.441497 -0.167407 1.676052 18 1 0 0.464171 2.632810 -0.318160 19 1 0 0.695410 -2.218501 -1.206393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467917 0.000000 3 C 2.508553 1.460594 0.000000 4 C 2.858022 2.455543 1.352668 0.000000 5 C 2.457064 2.856696 2.437098 1.451819 0.000000 6 C 1.462643 2.508186 2.831000 2.436982 1.352199 7 C 1.363324 2.454953 3.755258 4.212309 3.690532 8 C 2.453900 1.367674 2.466119 3.691973 4.211180 9 H 3.482143 2.183166 1.090007 2.134805 3.439736 10 H 3.946385 3.456726 2.136955 1.089561 2.182300 11 H 3.458405 3.945192 3.396700 2.182234 1.089661 12 H 2.184355 3.481780 3.920938 3.439908 2.134907 13 H 2.171687 2.810832 4.247640 4.941082 4.612412 14 H 2.820492 2.174430 3.447826 4.611514 4.946440 15 S 2.804140 2.780284 3.918037 4.737690 4.746934 16 O 3.928552 3.909994 5.154247 6.080533 6.088826 17 O 3.230954 3.253743 3.974259 4.526193 4.502042 18 H 2.140708 3.440442 4.620775 4.853435 4.046477 19 H 3.439368 2.142031 2.710804 4.042261 4.846926 6 7 8 9 10 6 C 0.000000 7 C 2.463130 0.000000 8 C 3.753612 2.833890 0.000000 9 H 3.920927 4.625279 2.682707 0.000000 10 H 3.396469 5.300197 4.595159 2.494595 0.000000 11 H 2.136509 4.593263 5.298552 4.308320 2.462459 12 H 1.090031 2.676812 4.622115 5.010800 4.308496 13 H 3.452954 1.082374 2.705750 4.956318 6.024803 14 H 4.258301 2.721664 1.086425 3.694568 5.562251 15 S 3.943375 2.429368 2.345518 4.411225 5.703481 16 O 5.176350 3.182739 3.112918 5.533472 7.056470 17 O 3.925373 3.199390 3.211433 4.490146 5.366747 18 H 2.712188 1.083958 3.891647 5.562212 5.914475 19 H 4.615824 3.897582 1.085159 2.484778 4.770517 11 12 13 14 15 11 H 0.000000 12 H 2.494816 0.000000 13 H 5.565626 3.705179 0.000000 14 H 6.030902 4.969816 2.183909 0.000000 15 S 5.714894 4.448341 2.471577 2.441716 0.000000 16 O 7.067247 5.567389 2.765160 2.735349 1.424609 17 O 5.329445 4.409876 3.618304 3.656912 1.423186 18 H 4.774633 2.481501 1.793961 3.748022 3.029627 19 H 5.906477 5.556010 3.735884 1.794856 2.934254 16 17 18 19 16 O 0.000000 17 O 2.565201 0.000000 18 H 3.652498 3.573970 0.000000 19 H 3.568625 3.615539 4.937373 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 -0.669951 0.729050 -0.662303 2 6 0 -0.658172 -0.738709 -0.644238 3 6 0 -1.803252 -1.423504 -0.049948 4 6 0 -2.851428 -0.737207 0.459989 5 6 0 -2.858940 0.714579 0.453617 6 6 0 -1.821111 1.407387 -0.067313 7 6 0 0.448648 1.419439 -1.023901 8 6 0 0.488854 -1.413442 -0.959832 9 1 0 -1.783194 -2.513325 -0.051552 10 1 0 -3.714767 -1.245210 0.888615 11 1 0 -3.725461 1.217218 0.882403 12 1 0 -1.811940 2.497319 -0.078787 13 1 0 1.176120 1.081268 -1.750509 14 1 0 1.191648 -1.102467 -1.727747 15 16 0 1.830329 -0.017668 0.364447 16 8 0 3.154319 -0.017687 -0.161443 17 8 0 1.415695 0.091432 1.721515 18 1 0 0.561844 2.474302 -0.801604 19 1 0 0.612486 -2.461942 -0.708970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060211 0.6960498 0.6488861 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 337.3490956911 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993858 0.109964 0.001289 0.012317 Ang= 12.71 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) = 0.438589043910E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 -0.003456242 -0.004076558 0.001383426 2 6 -0.002658718 0.002632348 0.003196806 3 6 0.001021894 0.000384231 -0.000470476 4 6 -0.000604629 0.001223221 0.000312115 5 6 -0.000472996 -0.001425531 -0.000101721 6 6 0.001070450 -0.000047393 -0.001174611 7 6 0.002768636 0.003712091 -0.000954142 8 6 0.000398410 -0.004106932 -0.005381272 9 1 0.000100487 0.000019471 0.000113425 10 1 0.000045344 0.000046314 0.000032774 11 1 0.000045935 -0.000048722 0.000052717 12 1 0.000098573 -0.000039799 0.000074418 13 1 0.000285299 0.000389752 -0.001521223 14 1 -0.000124434 0.000178253 -0.000638376 15 16 0.002419130 0.002698801 0.006901632 16 8 0.000009527 -0.000464845 -0.001437828 17 8 -0.000209026 -0.001416872 0.000511393 18 1 -0.000484803 0.000418087 -0.000644120 19 1 -0.000252836 -0.000075915 -0.000254937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901632 RMS 0.001875885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347238 RMS 0.000826704 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 --- -0.01327 0.00399 0.00530 0.00666 0.00802 Eigenvalues --- 0.00911 0.01035 0.01270 0.01512 0.01604 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02499 Eigenvalues --- 0.02719 0.02914 0.03007 0.03035 0.03764 Eigenvalues --- 0.03954 0.06862 0.07645 0.09191 0.10343 Eigenvalues --- 0.10404 0.10928 0.11069 0.11104 0.13676 Eigenvalues --- 0.14687 0.14776 0.16147 0.23360 0.24834 Eigenvalues --- 0.25958 0.26193 0.27141 0.27438 0.27617 Eigenvalues --- 0.27960 0.30772 0.38129 0.38691 0.41895 Eigenvalues --- 0.50325 0.53126 0.63082 0.65387 0.67087 Eigenvalues --- 0.71848 Eigenvectors required to have negative eigenvalues: R16 D9 D17 D11 R18 1 -0.44502 0.35749 -0.33650 0.27313 -0.26872 A27 D20 D35 D18 R19 1 -0.25607 -0.24976 -0.24648 -0.15627 -0.13980 RFO step: Lambda0=1.187066401D-03 Lambda=-8.78711466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04243518 RMS(Int)= 0.00215557 Iteration 2 RMS(Cart)= 0.00206095 RMS(Int)= 0.00091186 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00091185 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77396 -0.00134 0.00000 -0.02202 -0.02250 2.75146 R2 2.76399 -0.00107 0.00000 -0.01174 -0.01190 2.75209 R3 2.57631 0.00435 0.00000 0.02240 0.02216 2.59847 R4 2.76012 -0.00083 0.00000 -0.01013 -0.01030 2.74983 R5 2.58453 0.00310 0.00000 0.02065 0.02078 2.60531 R6 2.55617 0.00042 0.00000 0.00594 0.00612 2.56229 R7 2.05982 -0.00004 0.00000 -0.00022 -0.00022 2.05960 R8 2.74354 -0.00128 0.00000 -0.00811 -0.00776 2.73578 R9 2.05897 -0.00005 0.00000 -0.00011 -0.00011 2.05886 R10 2.55529 0.00058 0.00000 0.00637 0.00655 2.56183 R11 2.05916 -0.00003 0.00000 -0.00002 -0.00002 2.05914 R12 2.05986 -0.00003 0.00000 -0.00020 -0.00020 2.05966 R13 2.04539 0.00024 0.00000 0.00204 0.00225 2.04764 R14 2.04838 0.00010 0.00000 0.00108 0.00108 2.04947 R15 2.05304 -0.00018 0.00000 0.00090 0.00147 2.05452 R16 4.43239 0.00321 0.00000 -0.07316 -0.07341 4.35897 R17 2.05065 0.00003 0.00000 -0.00010 -0.00010 2.05055 R18 4.67060 0.00238 0.00000 0.01027 0.00978 4.68039 R19 4.61418 0.00178 0.00000 0.02360 0.02412 4.63830 R20 2.69212 0.00049 0.00000 0.00837 0.00837 2.70049 R21 2.68943 0.00072 0.00000 0.00794 0.00794 2.69737 A1 2.05447 0.00005 0.00000 0.00478 0.00495 2.05942 A2 2.09789 0.00025 0.00000 -0.01568 -0.01802 2.07987 A3 2.11624 -0.00024 0.00000 0.00650 0.00839 2.12463 A4 2.05727 0.00017 0.00000 0.00505 0.00533 2.06260 A5 2.09114 0.00006 0.00000 -0.01334 -0.01510 2.07604 A6 2.11775 -0.00014 0.00000 0.00569 0.00707 2.12482 A7 2.12118 0.00007 0.00000 -0.00388 -0.00435 2.11684 A8 2.04176 -0.00007 0.00000 0.00405 0.00428 2.04603 A9 2.12010 0.00001 0.00000 -0.00025 -0.00002 2.12008 A10 2.10564 -0.00024 0.00000 -0.00156 -0.00151 2.10413 A11 2.12440 0.00015 0.00000 -0.00193 -0.00195 2.12245 A12 2.05315 0.00009 0.00000 0.00349 0.00346 2.05661 A13 2.10606 -0.00017 0.00000 -0.00115 -0.00110 2.10496 A14 2.05292 0.00005 0.00000 0.00339 0.00337 2.05628 A15 2.12421 0.00011 0.00000 -0.00224 -0.00227 2.12194 A16 2.12135 0.00012 0.00000 -0.00375 -0.00422 2.11713 A17 2.04073 -0.00011 0.00000 0.00485 0.00508 2.04582 A18 2.12096 -0.00001 0.00000 -0.00115 -0.00093 2.12003 A19 2.17888 -0.00030 0.00000 -0.01354 -0.01753 2.16135 A20 2.12245 0.00014 0.00000 -0.01003 -0.01008 2.11238 A21 1.95145 0.00018 0.00000 0.00099 0.00060 1.95206 A22 2.17052 -0.00034 0.00000 -0.00889 -0.00979 2.16073 A23 1.62662 -0.00020 0.00000 -0.00461 -0.00528 1.62135 A24 2.11634 0.00023 0.00000 -0.00526 -0.00484 2.11150 A25 1.94579 0.00028 0.00000 -0.00221 -0.00293 1.94286 A26 1.95983 0.00013 0.00000 0.00855 0.00829 1.96812 A27 1.31023 0.00056 0.00000 -0.12682 -0.12821 1.18202 A28 1.19186 -0.00023 0.00000 0.01573 0.01558 1.20744 A29 1.89981 -0.00124 0.00000 -0.02284 -0.02384 1.87597 A30 2.00134 -0.00022 0.00000 -0.02299 -0.02360 1.97774 A31 0.92114 -0.00027 0.00000 0.01112 0.01140 0.93254 A32 1.50086 -0.00060 0.00000 -0.01058 -0.01093 1.48993 A33 2.35288 0.00110 0.00000 0.08154 0.08094 2.43382 A34 1.49752 -0.00091 0.00000 -0.02046 -0.02122 1.47629 A35 2.45735 -0.00049 0.00000 -0.02097 -0.02447 2.43288 A36 2.24307 0.00070 0.00000 -0.01570 -0.01987 2.22320 D1 0.01373 -0.00013 0.00000 0.02890 0.02921 0.04294 D2 -2.93336 -0.00067 0.00000 0.04295 0.04298 -2.89038 D3 2.97499 0.00025 0.00000 0.00269 0.00364 2.97863 D4 0.02789 -0.00028 0.00000 0.01674 0.01741 0.04530 D5 -0.02845 0.00021 0.00000 -0.02557 -0.02579 -0.05423 D6 3.13124 0.00010 0.00000 -0.02223 -0.02237 3.10886 D7 -2.98770 -0.00023 0.00000 0.00335 0.00336 -2.98435 D8 0.17198 -0.00035 0.00000 0.00669 0.00677 0.17875 D9 0.57075 -0.00085 0.00000 0.15442 0.15411 0.72486 D10 -2.85507 -0.00074 0.00000 0.05109 0.05134 -2.80373 D11 -2.75766 -0.00041 0.00000 0.12697 0.12704 -2.63062 D12 0.09970 -0.00030 0.00000 0.02364 0.02428 0.12397 D13 0.00969 -0.00002 0.00000 -0.01401 -0.01406 -0.00438 D14 3.13310 -0.00004 0.00000 -0.01903 -0.01902 3.11408 D15 2.95366 0.00055 0.00000 -0.03052 -0.03084 2.92282 D16 -0.20611 0.00052 0.00000 -0.03553 -0.03580 -0.24191 D17 -0.64967 0.00128 0.00000 -0.10515 -0.10431 -0.75398 D18 0.78759 0.00050 0.00000 -0.05274 -0.05188 0.73571 D19 2.85712 0.00061 0.00000 -0.04758 -0.04735 2.80977 D20 2.69332 0.00069 0.00000 -0.09043 -0.08971 2.60361 D21 -2.15261 -0.00009 0.00000 -0.03801 -0.03728 -2.18989 D22 -0.08308 0.00002 0.00000 -0.03285 -0.03275 -0.11583 D23 -0.01966 0.00010 0.00000 -0.00577 -0.00586 -0.02553 D24 3.12307 0.00005 0.00000 -0.00553 -0.00554 3.11753 D25 3.14092 0.00013 0.00000 -0.00057 -0.00074 3.14019 D26 0.00047 0.00008 0.00000 -0.00033 -0.00041 0.00006 D27 0.00503 -0.00003 0.00000 0.01024 0.01026 0.01529 D28 -3.13529 -0.00003 0.00000 0.01177 0.01180 -3.12349 D29 -3.13766 0.00003 0.00000 0.01000 0.00995 -3.12771 D30 0.00521 0.00002 0.00000 0.01153 0.01149 0.01669 D31 0.01957 -0.00013 0.00000 0.00602 0.00605 0.02562 D32 -3.14094 -0.00002 0.00000 0.00259 0.00255 -3.13839 D33 -3.12334 -0.00013 0.00000 0.00443 0.00446 -3.11889 D34 -0.00067 -0.00001 0.00000 0.00099 0.00096 0.00029 D35 -1.45990 0.00073 0.00000 -0.11807 -0.11702 -1.57692 D36 1.94185 0.00063 0.00000 -0.02218 -0.02130 1.92055 D37 -1.32774 -0.00020 0.00000 0.00249 0.00332 -1.32442 D38 -2.68141 0.00000 0.00000 -0.00314 -0.00183 -2.68325 D39 0.95311 0.00099 0.00000 0.09998 0.09893 1.05204 D40 2.76029 -0.00040 0.00000 0.00789 0.00874 2.76903 D41 1.40662 -0.00020 0.00000 0.00226 0.00358 1.41021 D42 -1.24204 0.00079 0.00000 0.10538 0.10434 -1.13770 D43 1.66590 0.00010 0.00000 0.04454 0.04399 1.70989 D44 2.09090 -0.00026 0.00000 0.03862 0.03789 2.12879 D45 -2.66045 -0.00094 0.00000 0.02047 0.01906 -2.64139 D46 -0.14486 0.00081 0.00000 0.07622 0.07551 -0.06936 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.151839 0.001800 NO RMS Displacement 0.043179 0.001200 NO Predicted change in Energy= 1.717895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698544 0.832186 -0.515015 2 6 0 -0.639457 -0.597242 -0.785600 3 6 0 -1.755180 -1.425173 -0.353005 4 6 0 -2.822074 -0.889210 0.289615 5 6 0 -2.864541 0.525980 0.591789 6 6 0 -1.846827 1.341576 0.221806 7 6 0 0.418448 1.602913 -0.736542 8 6 0 0.552498 -1.148178 -1.205653 9 1 0 -1.707053 -2.488619 -0.586740 10 1 0 -3.670212 -1.500525 0.596160 11 1 0 -3.735529 0.906178 1.124859 12 1 0 -1.862824 2.408358 0.444636 13 1 0 1.066082 1.493062 -1.598292 14 1 0 1.200899 -0.691753 -1.949469 15 16 0 1.788087 0.081811 0.304702 16 8 0 3.102990 0.229099 -0.235193 17 8 0 1.432655 -0.170631 1.663886 18 1 0 0.526855 2.576808 -0.271802 19 1 0 0.733436 -2.215125 -1.126044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456012 0.000000 3 C 2.497678 1.455145 0.000000 4 C 2.849563 2.450541 1.355905 0.000000 5 C 2.451596 2.847776 2.435224 1.447714 0.000000 6 C 1.456344 2.496322 2.827314 2.435592 1.355664 7 C 1.375051 2.441772 3.747141 4.214814 3.701657 8 C 2.442115 1.378670 2.475704 3.700084 4.208296 9 H 3.471307 2.180966 1.089892 2.137610 3.437516 10 H 3.937900 3.451182 2.138677 1.089502 2.180790 11 H 3.452237 3.936469 3.397214 2.180699 1.089649 12 H 2.181925 3.470409 3.917114 3.437753 2.137391 13 H 2.173512 2.817570 4.245746 4.935298 4.602337 14 H 2.826293 2.179549 3.438751 4.608340 4.946582 15 S 2.723661 2.746423 3.906190 4.711336 4.682590 16 O 3.859232 3.871911 5.133450 6.052472 6.031871 17 O 3.208622 3.236607 3.975427 4.528542 4.483365 18 H 2.145801 3.420360 4.607616 4.852194 4.056261 19 H 3.421991 2.149019 2.723018 4.050160 4.838393 6 7 8 9 10 6 C 0.000000 7 C 2.473500 0.000000 8 C 3.740759 2.794018 0.000000 9 H 3.917100 4.613114 2.699149 0.000000 10 H 3.397412 5.303260 4.604558 2.495912 0.000000 11 H 2.138287 4.604974 5.295171 4.309168 2.464956 12 H 1.089924 2.692234 4.605017 5.006834 4.309174 13 H 3.438131 1.083564 2.719207 4.956541 6.017447 14 H 4.258814 2.710888 1.087203 3.679938 5.555363 15 S 3.847919 2.296487 2.306669 4.429196 5.690497 16 O 5.093834 3.057038 3.056746 5.535891 7.039816 17 O 3.888620 3.152162 3.156663 4.505124 5.380326 18 H 2.720995 1.084531 3.840346 5.545095 5.915520 19 H 4.596148 3.850759 1.085105 2.514286 4.782129 11 12 13 14 15 11 H 0.000000 12 H 2.495251 0.000000 13 H 5.551167 3.686436 0.000000 14 H 6.031020 4.972808 2.216962 0.000000 15 S 5.644694 4.331461 2.476753 2.454481 0.000000 16 O 7.005250 5.465404 2.757650 2.721151 1.429038 17 O 5.306619 4.358662 3.680224 3.658088 1.427388 18 H 4.786396 2.500444 1.795786 3.735290 2.854484 19 H 5.897520 5.530298 3.752909 1.793659 2.904347 16 17 18 19 16 O 0.000000 17 O 2.560527 0.000000 18 H 3.485621 3.480774 0.000000 19 H 3.518896 3.528819 4.871861 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 -0.640871 0.696819 -0.670858 2 6 0 -0.659874 -0.758121 -0.618342 3 6 0 -1.826098 -1.409715 -0.041459 4 6 0 -2.868570 -0.689282 0.440938 5 6 0 -2.834172 0.757909 0.422768 6 6 0 -1.767260 1.416521 -0.092745 7 6 0 0.520781 1.339360 -1.029290 8 6 0 0.503870 -1.450472 -0.877343 9 1 0 -1.835677 -2.499539 -0.033908 10 1 0 -3.753797 -1.171961 0.853743 11 1 0 -3.688589 1.292078 0.837460 12 1 0 -1.725281 2.505485 -0.110877 13 1 0 1.171625 1.007484 -1.829521 14 1 0 1.186244 -1.204864 -1.687314 15 16 0 1.788827 0.016350 0.354746 16 8 0 3.116493 -0.029104 -0.171929 17 8 0 1.402991 0.090117 1.727017 18 1 0 0.678705 2.384852 -0.788016 19 1 0 0.622840 -2.481359 -0.560217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0429623 0.7086087 0.6594249 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 338.6528635151 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.012803 0.002852 0.005080 Ang= 1.61 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) = 0.299690969393E-02 A.U. after 18 cycles NFock= 17 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 -0.014218537 -0.011002658 0.002785270 2 6 -0.010273185 0.006802643 0.005514315 3 6 0.003653443 0.000923138 -0.002528326 4 6 -0.001982313 0.004185702 0.001434034 5 6 -0.001881855 -0.004620632 -0.000023043 6 6 0.003963506 0.000469487 -0.003656381 7 6 0.017416955 0.001107902 0.007323889 8 6 0.014215311 0.000491599 0.003451662 9 1 0.000186290 0.000062579 0.000351802 10 1 0.000135060 0.000043044 0.000139268 11 1 0.000140119 -0.000091711 -0.000006424 12 1 0.000011529 -0.000137749 0.000004514 13 1 -0.000094113 0.000727005 -0.002828278 14 1 -0.001082773 -0.000499288 -0.001686745 15 16 -0.008421016 -0.000427279 -0.008857805 16 8 -0.001305168 -0.000055440 0.001457470 17 8 0.001118390 0.000624055 -0.001659926 18 1 -0.001038536 0.001318618 -0.001122978 19 1 -0.000543107 0.000078986 -0.000092317 ------------------------------------------------------------------- Cartesian Forces: Max 0.017416955 RMS 0.004883136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012892071 RMS 0.002268546 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 --- -0.05722 0.00514 0.00629 0.00727 0.00806 Eigenvalues --- 0.00912 0.01033 0.01503 0.01558 0.01917 Eigenvalues --- 0.02044 0.02073 0.02236 0.02308 0.02612 Eigenvalues --- 0.02776 0.02890 0.03018 0.03039 0.03781 Eigenvalues --- 0.03952 0.06883 0.07647 0.09079 0.10294 Eigenvalues --- 0.10403 0.10927 0.11068 0.11102 0.13559 Eigenvalues --- 0.14686 0.14765 0.16099 0.23275 0.24775 Eigenvalues --- 0.25951 0.26186 0.27124 0.27424 0.27592 Eigenvalues --- 0.27960 0.30678 0.37789 0.38663 0.41861 Eigenvalues --- 0.50325 0.53103 0.62883 0.65375 0.66630 Eigenvalues --- 0.71788 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D11 D17 1 -0.43944 0.36638 -0.32063 0.30312 -0.29743 R18 D20 D35 D18 D45 1 -0.27787 -0.24001 -0.23810 -0.12655 0.11707 RFO step: Lambda0=3.702505360D-03 Lambda=-1.49979408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04115108 RMS(Int)= 0.00104629 Iteration 2 RMS(Cart)= 0.00137593 RMS(Int)= 0.00036263 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00036263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75146 -0.00624 0.00000 0.00767 0.00735 2.75881 R2 2.75209 -0.00333 0.00000 0.00255 0.00245 2.75454 R3 2.59847 0.01289 0.00000 -0.00331 -0.00333 2.59514 R4 2.74983 -0.00273 0.00000 0.00349 0.00339 2.75322 R5 2.60531 0.00880 0.00000 -0.00681 -0.00690 2.59840 R6 2.56229 0.00190 0.00000 -0.00188 -0.00178 2.56051 R7 2.05960 -0.00013 0.00000 0.00004 0.00004 2.05964 R8 2.73578 -0.00400 0.00000 -0.00003 0.00018 2.73597 R9 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R10 2.56183 0.00204 0.00000 -0.00170 -0.00159 2.56024 R11 2.05914 -0.00015 0.00000 -0.00022 -0.00022 2.05891 R12 2.05966 -0.00013 0.00000 0.00000 0.00000 2.05966 R13 2.04764 0.00227 0.00000 0.00360 0.00370 2.05134 R14 2.04947 0.00060 0.00000 -0.00113 -0.00113 2.04833 R15 2.05452 0.00052 0.00000 -0.00181 -0.00170 2.05281 R16 4.35897 -0.00641 0.00000 0.09996 0.09962 4.45860 R17 2.05055 -0.00017 0.00000 -0.00196 -0.00196 2.04859 R18 4.68039 -0.00493 0.00000 0.01048 0.01046 4.69085 R19 4.63830 -0.00080 0.00000 0.04880 0.04918 4.68747 R20 2.70049 -0.00176 0.00000 -0.00645 -0.00645 2.69404 R21 2.69737 -0.00197 0.00000 -0.00696 -0.00696 2.69041 A1 2.05942 0.00099 0.00000 -0.00129 -0.00133 2.05808 A2 2.07987 -0.00097 0.00000 0.01561 0.01439 2.09426 A3 2.12463 -0.00009 0.00000 -0.00881 -0.00791 2.11673 A4 2.06260 0.00046 0.00000 -0.00300 -0.00299 2.05961 A5 2.07604 -0.00056 0.00000 0.01602 0.01473 2.09078 A6 2.12482 0.00002 0.00000 -0.00709 -0.00625 2.11857 A7 2.11684 0.00012 0.00000 0.00282 0.00250 2.11934 A8 2.04603 -0.00008 0.00000 -0.00190 -0.00175 2.04429 A9 2.12008 -0.00004 0.00000 -0.00084 -0.00068 2.11940 A10 2.10413 -0.00075 0.00000 0.00037 0.00037 2.10449 A11 2.12245 0.00041 0.00000 0.00042 0.00042 2.12287 A12 2.05661 0.00035 0.00000 -0.00079 -0.00079 2.05582 A13 2.10496 -0.00088 0.00000 -0.00027 -0.00027 2.10468 A14 2.05628 0.00041 0.00000 -0.00059 -0.00059 2.05570 A15 2.12194 0.00047 0.00000 0.00085 0.00085 2.12280 A16 2.11713 0.00007 0.00000 0.00285 0.00254 2.11967 A17 2.04582 -0.00003 0.00000 -0.00190 -0.00175 2.04407 A18 2.12003 -0.00003 0.00000 -0.00085 -0.00070 2.11932 A19 2.16135 0.00018 0.00000 0.00873 0.00717 2.16852 A20 2.11238 -0.00043 0.00000 0.00275 0.00325 2.11563 A21 1.95206 -0.00085 0.00000 -0.00133 -0.00078 1.95128 A22 2.16073 -0.00080 0.00000 0.00388 0.00327 2.16400 A23 1.62135 -0.00224 0.00000 -0.02401 -0.02453 1.59682 A24 2.11150 -0.00078 0.00000 0.00431 0.00457 2.11607 A25 1.94286 0.00087 0.00000 0.00798 0.00747 1.95033 A26 1.96812 0.00190 0.00000 0.00568 0.00567 1.97379 A27 1.18202 -0.00491 0.00000 0.07357 0.07280 1.25482 A28 1.20744 0.00291 0.00000 -0.01901 -0.01891 1.18853 A29 1.87597 -0.00001 0.00000 -0.01819 -0.01811 1.85787 A30 1.97774 -0.00009 0.00000 0.00942 0.00916 1.98690 A31 0.93254 0.00128 0.00000 -0.01998 -0.01946 0.91308 A32 1.48993 -0.00150 0.00000 -0.02023 -0.02008 1.46985 A33 2.43382 0.00086 0.00000 -0.00127 -0.00158 2.43224 A34 1.47629 0.00027 0.00000 -0.01341 -0.01341 1.46288 A35 2.43288 0.00030 0.00000 0.00381 0.00335 2.43623 A36 2.22320 -0.00059 0.00000 0.02486 0.02484 2.24804 D1 0.04294 -0.00048 0.00000 -0.04070 -0.04062 0.00232 D2 -2.89038 -0.00008 0.00000 -0.07070 -0.07099 -2.96137 D3 2.97863 -0.00085 0.00000 -0.01273 -0.01214 2.96649 D4 0.04530 -0.00045 0.00000 -0.04274 -0.04251 0.00279 D5 -0.05423 0.00016 0.00000 0.02925 0.02920 -0.02504 D6 3.10886 -0.00005 0.00000 0.02425 0.02420 3.13307 D7 -2.98435 0.00064 0.00000 -0.00254 -0.00245 -2.98680 D8 0.17875 0.00043 0.00000 -0.00754 -0.00745 0.17131 D9 0.72486 0.00347 0.00000 -0.09329 -0.09362 0.63124 D10 -2.80373 -0.00032 0.00000 -0.06065 -0.06089 -2.86463 D11 -2.63062 0.00321 0.00000 -0.06317 -0.06324 -2.69386 D12 0.12397 -0.00057 0.00000 -0.03053 -0.03052 0.09346 D13 -0.00438 0.00052 0.00000 0.02663 0.02670 0.02232 D14 3.11408 0.00050 0.00000 0.03080 0.03087 -3.13824 D15 2.92282 0.00003 0.00000 0.06044 0.06022 2.98304 D16 -0.24191 0.00002 0.00000 0.06460 0.06439 -0.17752 D17 -0.75398 -0.00268 0.00000 0.10179 0.10233 -0.65165 D18 0.73571 -0.00119 0.00000 0.06053 0.06091 0.79661 D19 2.80977 -0.00075 0.00000 0.05206 0.05218 2.86195 D20 2.60361 -0.00231 0.00000 0.07003 0.07038 2.67399 D21 -2.18989 -0.00082 0.00000 0.02877 0.02896 -2.16093 D22 -0.11583 -0.00039 0.00000 0.02030 0.02024 -0.09559 D23 -0.02553 -0.00018 0.00000 0.00065 0.00056 -0.02496 D24 3.11753 -0.00003 0.00000 0.00285 0.00281 3.12034 D25 3.14019 -0.00016 0.00000 -0.00368 -0.00377 3.13641 D26 0.00006 -0.00001 0.00000 -0.00149 -0.00153 -0.00147 D27 0.01529 -0.00018 0.00000 -0.01354 -0.01355 0.00174 D28 -3.12349 0.00010 0.00000 -0.01180 -0.01178 -3.13527 D29 -3.12771 -0.00032 0.00000 -0.01565 -0.01571 3.13976 D30 0.01669 -0.00005 0.00000 -0.01391 -0.01393 0.00276 D31 0.02562 0.00013 0.00000 -0.00204 -0.00200 0.02363 D32 -3.13839 0.00035 0.00000 0.00316 0.00320 -3.13519 D33 -3.11889 -0.00015 0.00000 -0.00385 -0.00385 -3.12273 D34 0.00029 0.00007 0.00000 0.00135 0.00135 0.00164 D35 -1.57692 -0.00087 0.00000 0.07601 0.07599 -1.50094 D36 1.92055 0.00255 0.00000 0.04543 0.04534 1.96589 D37 -1.32442 -0.00257 0.00000 -0.02156 -0.02102 -1.34544 D38 -2.68325 -0.00203 0.00000 0.00094 0.00108 -2.68217 D39 1.05204 -0.00095 0.00000 -0.02819 -0.02800 1.02404 D40 2.76903 -0.00113 0.00000 -0.01530 -0.01481 2.75422 D41 1.41021 -0.00059 0.00000 0.00720 0.00729 1.41750 D42 -1.13770 0.00049 0.00000 -0.02193 -0.02179 -1.15949 D43 1.70989 0.00224 0.00000 -0.01642 -0.01705 1.69284 D44 2.12879 0.00083 0.00000 -0.02211 -0.02251 2.10628 D45 -2.64139 0.00221 0.00000 -0.02311 -0.02330 -2.66469 D46 -0.06936 -0.00073 0.00000 -0.00997 -0.01045 -0.07980 Item Value Threshold Converged? Maximum Force 0.012892 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.169212 0.001800 NO RMS Displacement 0.041124 0.001200 NO Predicted change in Energy= 1.188867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695717 0.840979 -0.508653 2 6 0 -0.631128 -0.592534 -0.777309 3 6 0 -1.737336 -1.424380 -0.322331 4 6 0 -2.810522 -0.889569 0.308686 5 6 0 -2.874031 0.531611 0.577700 6 6 0 -1.862459 1.350453 0.201184 7 6 0 0.405310 1.631245 -0.730318 8 6 0 0.535201 -1.147349 -1.249036 9 1 0 -1.672856 -2.492851 -0.527575 10 1 0 -3.648437 -1.505861 0.632890 11 1 0 -3.755383 0.912047 1.093029 12 1 0 -1.893336 2.421268 0.402022 13 1 0 1.105647 1.487947 -1.547235 14 1 0 1.196269 -0.658822 -1.959233 15 16 0 1.814333 0.038874 0.339486 16 8 0 3.115898 0.190305 -0.222122 17 8 0 1.451017 -0.232112 1.689115 18 1 0 0.474931 2.628196 -0.310615 19 1 0 0.702310 -2.217934 -1.215586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500308 1.456939 0.000000 4 C 2.852234 2.453033 1.354966 0.000000 5 C 2.453757 2.851380 2.434756 1.447811 0.000000 6 C 1.457641 2.499764 2.826557 2.434765 1.354823 7 C 1.373287 2.453896 3.754229 4.216113 3.697863 8 C 2.452911 1.375016 2.469808 3.699569 4.216484 9 H 3.474130 2.181460 1.089914 2.136382 3.436834 10 H 3.940728 3.453546 2.138082 1.089507 2.180377 11 H 3.454272 3.939911 3.396270 2.180316 1.089530 12 H 2.181957 3.473758 3.916381 3.436799 2.136219 13 H 2.177643 2.817370 4.250246 4.943015 4.611698 14 H 2.816594 2.177320 3.445515 4.609889 4.941711 15 S 2.768224 2.761555 3.897881 4.717228 4.720201 16 O 3.877355 3.867980 5.115773 6.047341 6.052723 17 O 3.254255 3.247842 3.953861 4.527532 4.530404 18 H 2.145642 3.437189 4.617103 4.853082 4.049731 19 H 3.436741 2.147573 2.716525 4.053140 4.854492 6 7 8 9 10 6 C 0.000000 7 C 2.467654 0.000000 8 C 3.753788 2.829581 0.000000 9 H 3.916379 4.622559 2.684473 0.000000 10 H 3.396265 5.304021 4.601413 2.494744 0.000000 11 H 2.137931 4.599262 5.304290 4.307738 2.463624 12 H 1.089925 2.681437 4.621560 5.006129 4.307670 13 H 3.447539 1.085522 2.712769 4.960497 6.026371 14 H 4.249754 2.716663 1.086301 3.693939 5.559475 15 S 3.906170 2.380225 2.359387 4.395670 5.684554 16 O 5.129246 3.111568 3.082834 5.497708 7.025970 17 O 3.962016 3.227887 3.210780 4.447836 5.361202 18 H 2.712556 1.083932 3.890888 5.557444 5.914626 19 H 4.617214 3.891000 1.084065 2.488042 4.780472 11 12 13 14 15 11 H 0.000000 12 H 2.494486 0.000000 13 H 5.561678 3.696564 0.000000 14 H 6.025180 4.960660 2.187824 0.000000 15 S 5.687882 4.407553 2.482290 2.480503 0.000000 16 O 7.033138 5.518983 2.735125 2.724619 1.425625 17 O 5.363863 4.458894 3.681283 3.682041 1.423703 18 H 4.776080 2.481806 1.796441 3.747367 2.986841 19 H 5.915870 5.556639 3.742490 1.796619 2.957707 16 17 18 19 16 O 0.000000 17 O 2.569648 0.000000 18 H 3.595254 3.623952 0.000000 19 H 3.551338 3.597408 4.935145 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 -0.658397 0.736737 -0.640384 2 6 0 -0.651636 -0.723121 -0.649201 3 6 0 -1.794722 -1.416078 -0.069689 4 6 0 -2.849169 -0.735278 0.440786 5 6 0 -2.855367 0.712475 0.452161 6 6 0 -1.807932 1.410373 -0.049198 7 6 0 0.476124 1.430559 -0.983006 8 6 0 0.493907 -1.398925 -0.998041 9 1 0 -1.773324 -2.505724 -0.080947 10 1 0 -3.714299 -1.250234 0.857196 11 1 0 -3.723757 1.213275 0.878981 12 1 0 -1.795629 2.500206 -0.042208 13 1 0 1.175675 1.116405 -1.751312 14 1 0 1.179771 -1.071296 -1.774121 15 16 0 1.809993 -0.000553 0.372790 16 8 0 3.120692 -0.003335 -0.187983 17 8 0 1.426128 -0.012261 1.743717 18 1 0 0.584205 2.482746 -0.746089 19 1 0 0.616058 -2.452225 -0.772572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022254 0.7013865 0.6550022 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 337.7021915086 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.024809 -0.002335 -0.004309 Ang= -2.90 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) = 0.401336685411E-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 -0.000343870 0.000074405 0.000037785 2 6 0.000586492 -0.000304176 -0.000333178 3 6 -0.000152450 -0.000124549 0.000081790 4 6 0.000054484 -0.000181654 -0.000104299 5 6 0.000036736 0.000187740 0.000037392 6 6 -0.000142718 0.000059052 0.000135471 7 6 0.000114381 -0.000076932 -0.000147956 8 6 -0.000866986 0.000188749 -0.000256462 9 1 0.000030368 -0.000024706 0.000091060 10 1 0.000004244 -0.000018273 0.000017058 11 1 -0.000017864 0.000016143 -0.000023465 12 1 -0.000015474 0.000000308 0.000009909 13 1 0.000076721 -0.000013818 -0.000017125 14 1 0.000175642 0.000037396 0.000264889 15 16 0.000294288 0.000139440 -0.000104754 16 8 0.000100604 0.000069109 0.000240143 17 8 0.000053301 -0.000020234 -0.000031682 18 1 0.000085019 -0.000039728 0.000047805 19 1 -0.000072915 0.000031729 0.000055620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866986 RMS 0.000190762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505445 RMS 0.000110754 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05964 0.00522 0.00620 0.00669 0.00724 Eigenvalues --- 0.00884 0.01025 0.01482 0.01538 0.01951 Eigenvalues --- 0.02063 0.02205 0.02241 0.02331 0.02570 Eigenvalues --- 0.02824 0.03005 0.03032 0.03140 0.03805 Eigenvalues --- 0.03965 0.06895 0.07651 0.09148 0.10372 Eigenvalues --- 0.10403 0.10928 0.11069 0.11105 0.13659 Eigenvalues --- 0.14687 0.14777 0.16160 0.23344 0.24824 Eigenvalues --- 0.25956 0.26193 0.27134 0.27433 0.27612 Eigenvalues --- 0.27960 0.30732 0.37940 0.38686 0.41882 Eigenvalues --- 0.50325 0.53117 0.63008 0.65387 0.66781 Eigenvalues --- 0.71808 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 0.46096 -0.35465 0.31155 0.31063 -0.28737 R18 D20 D35 D18 A28 1 0.26158 0.24789 0.22517 0.13202 -0.10984 RFO step: Lambda0=1.715154148D-06 Lambda=-2.89887288D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740979 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00004982 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00012 0.00000 0.00014 0.00015 2.75896 R2 2.75454 0.00017 0.00000 -0.00048 -0.00048 2.75407 R3 2.59514 0.00028 0.00000 0.00127 0.00127 2.59641 R4 2.75322 0.00018 0.00000 0.00069 0.00069 2.75390 R5 2.59840 -0.00051 0.00000 -0.00095 -0.00094 2.59746 R6 2.56051 -0.00004 0.00000 -0.00007 -0.00007 2.56044 R7 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R8 2.73597 0.00023 0.00000 0.00045 0.00045 2.73642 R9 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R10 2.56024 -0.00003 0.00000 0.00011 0.00011 2.56036 R11 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R12 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R13 2.05134 0.00005 0.00000 0.00024 0.00023 2.05157 R14 2.04833 -0.00001 0.00000 -0.00006 -0.00006 2.04827 R15 2.05281 0.00005 0.00000 -0.00056 -0.00056 2.05226 R16 4.45860 0.00039 0.00000 0.01903 0.01900 4.47760 R17 2.04859 -0.00004 0.00000 -0.00010 -0.00010 2.04848 R18 4.69085 0.00000 0.00000 -0.00819 -0.00820 4.68265 R19 4.68747 -0.00016 0.00000 0.00038 0.00039 4.68786 R20 2.69404 0.00000 0.00000 -0.00012 -0.00012 2.69392 R21 2.69041 -0.00004 0.00000 0.00018 0.00018 2.69059 A1 2.05808 0.00005 0.00000 0.00101 0.00101 2.05909 A2 2.09426 -0.00023 0.00000 -0.00341 -0.00342 2.09083 A3 2.11673 0.00018 0.00000 0.00221 0.00223 2.11896 A4 2.05961 -0.00002 0.00000 -0.00051 -0.00051 2.05910 A5 2.09078 0.00006 0.00000 0.00032 0.00030 2.09108 A6 2.11857 -0.00004 0.00000 0.00004 0.00006 2.11863 A7 2.11934 -0.00003 0.00000 -0.00035 -0.00035 2.11899 A8 2.04429 0.00003 0.00000 0.00029 0.00029 2.04458 A9 2.11940 0.00000 0.00000 0.00010 0.00010 2.11950 A10 2.10449 0.00004 0.00000 0.00030 0.00030 2.10479 A11 2.12287 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A12 2.05582 -0.00001 0.00000 -0.00016 -0.00016 2.05566 A13 2.10468 0.00002 0.00000 0.00015 0.00015 2.10483 A14 2.05570 0.00000 0.00000 -0.00006 -0.00006 2.05563 A15 2.12280 -0.00002 0.00000 -0.00009 -0.00009 2.12271 A16 2.11967 -0.00006 0.00000 -0.00071 -0.00071 2.11896 A17 2.04407 0.00005 0.00000 0.00044 0.00045 2.04451 A18 2.11932 0.00001 0.00000 0.00025 0.00025 2.11957 A19 2.16852 0.00004 0.00000 -0.00239 -0.00245 2.16607 A20 2.11563 0.00001 0.00000 0.00014 0.00015 2.11578 A21 1.95128 -0.00004 0.00000 0.00012 0.00013 1.95141 A22 2.16400 0.00023 0.00000 0.00286 0.00284 2.16684 A23 1.59682 0.00024 0.00000 -0.00322 -0.00323 1.59359 A24 2.11607 -0.00015 0.00000 -0.00115 -0.00114 2.11492 A25 1.95033 -0.00004 0.00000 0.00103 0.00101 1.95134 A26 1.97379 -0.00007 0.00000 0.00477 0.00477 1.97856 A27 1.25482 0.00009 0.00000 -0.00935 -0.00940 1.24542 A28 1.18853 -0.00014 0.00000 -0.00244 -0.00245 1.18608 A29 1.85787 0.00025 0.00000 0.01529 0.01528 1.87314 A30 1.98690 -0.00003 0.00000 -0.00503 -0.00503 1.98187 A31 0.91308 -0.00007 0.00000 -0.00114 -0.00114 0.91194 A32 1.46985 0.00013 0.00000 0.00186 0.00190 1.47175 A33 2.43224 0.00004 0.00000 -0.00088 -0.00090 2.43134 A34 1.46288 0.00019 0.00000 0.01379 0.01380 1.47668 A35 2.43623 -0.00002 0.00000 -0.00571 -0.00573 2.43050 A36 2.24804 -0.00016 0.00000 -0.00383 -0.00385 2.24419 D1 0.00232 -0.00002 0.00000 -0.00451 -0.00451 -0.00219 D2 -2.96137 0.00001 0.00000 -0.00360 -0.00360 -2.96498 D3 2.96649 -0.00001 0.00000 -0.00542 -0.00541 2.96107 D4 0.00279 0.00002 0.00000 -0.00451 -0.00451 -0.00172 D5 -0.02504 -0.00001 0.00000 -0.00006 -0.00006 -0.02509 D6 3.13307 0.00000 0.00000 0.00127 0.00127 3.13434 D7 -2.98680 0.00003 0.00000 0.00147 0.00147 -2.98533 D8 0.17131 0.00003 0.00000 0.00280 0.00280 0.17410 D9 0.63124 -0.00002 0.00000 0.01326 0.01325 0.64449 D10 -2.86463 0.00000 0.00000 0.00561 0.00559 -2.85903 D11 -2.69386 -0.00002 0.00000 0.01216 0.01216 -2.68170 D12 0.09346 0.00000 0.00000 0.00451 0.00450 0.09796 D13 0.02232 0.00004 0.00000 0.00559 0.00559 0.02791 D14 -3.13824 0.00006 0.00000 0.00799 0.00799 -3.13025 D15 2.98304 0.00001 0.00000 0.00469 0.00469 2.98773 D16 -0.17752 0.00004 0.00000 0.00709 0.00709 -0.17043 D17 -0.65165 0.00014 0.00000 0.00960 0.00962 -0.64203 D18 0.79661 -0.00004 0.00000 -0.00305 -0.00304 0.79357 D19 2.86195 0.00000 0.00000 0.00012 0.00012 2.86207 D20 2.67399 0.00017 0.00000 0.01060 0.01062 2.68461 D21 -2.16093 0.00000 0.00000 -0.00205 -0.00205 -2.16297 D22 -0.09559 0.00003 0.00000 0.00112 0.00112 -0.09448 D23 -0.02496 -0.00002 0.00000 -0.00198 -0.00198 -0.02694 D24 3.12034 0.00000 0.00000 0.00015 0.00015 3.12048 D25 3.13641 -0.00005 0.00000 -0.00448 -0.00448 3.13193 D26 -0.00147 -0.00003 0.00000 -0.00236 -0.00236 -0.00383 D27 0.00174 -0.00001 0.00000 -0.00285 -0.00285 -0.00111 D28 -3.13527 0.00000 0.00000 -0.00231 -0.00231 -3.13758 D29 3.13976 -0.00003 0.00000 -0.00490 -0.00490 3.13486 D30 0.00276 -0.00002 0.00000 -0.00436 -0.00436 -0.00160 D31 0.02363 0.00003 0.00000 0.00381 0.00381 0.02743 D32 -3.13519 0.00002 0.00000 0.00242 0.00242 -3.13276 D33 -3.12273 0.00002 0.00000 0.00324 0.00324 -3.11949 D34 0.00164 0.00001 0.00000 0.00186 0.00186 0.00350 D35 -1.50094 -0.00017 0.00000 -0.01540 -0.01540 -1.51634 D36 1.96589 -0.00019 0.00000 -0.00843 -0.00844 1.95746 D37 -1.34544 -0.00005 0.00000 -0.00166 -0.00167 -1.34712 D38 -2.68217 -0.00001 0.00000 0.00458 0.00461 -2.67756 D39 1.02404 -0.00004 0.00000 -0.00255 -0.00254 1.02149 D40 2.75422 0.00001 0.00000 -0.00020 -0.00020 2.75401 D41 1.41750 0.00005 0.00000 0.00604 0.00608 1.42357 D42 -1.15949 0.00002 0.00000 -0.00108 -0.00108 -1.16056 D43 1.69284 -0.00018 0.00000 0.00291 0.00289 1.69573 D44 2.10628 -0.00007 0.00000 0.00354 0.00351 2.10979 D45 -2.66469 0.00008 0.00000 0.01962 0.01959 -2.64510 D46 -0.07980 0.00003 0.00000 0.01323 0.01322 -0.06658 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.045654 0.001800 NO RMS Displacement 0.007420 0.001200 NO Predicted change in Energy=-1.368352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695523 0.838575 -0.507652 2 6 0 -0.633282 -0.594532 -0.779439 3 6 0 -1.739199 -1.425859 -0.321650 4 6 0 -2.811986 -0.889459 0.308614 5 6 0 -2.874698 0.532244 0.576342 6 6 0 -1.861122 1.349827 0.202266 7 6 0 0.410342 1.623803 -0.727308 8 6 0 0.530494 -1.149845 -1.255409 9 1 0 -1.673650 -2.495144 -0.522112 10 1 0 -3.649545 -1.505092 0.635030 11 1 0 -3.756956 0.913958 1.089185 12 1 0 -1.890275 2.420460 0.404081 13 1 0 1.102932 1.483055 -1.551403 14 1 0 1.196295 -0.659868 -1.959713 15 16 0 1.815625 0.045154 0.336654 16 8 0 3.120457 0.214464 -0.211959 17 8 0 1.447726 -0.227277 1.684853 18 1 0 0.487042 2.617891 -0.302171 19 1 0 0.695033 -2.220839 -1.224110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459979 0.000000 3 C 2.500304 1.457301 0.000000 4 C 2.851632 2.453078 1.354928 0.000000 5 C 2.453096 2.851615 2.435142 1.448051 0.000000 6 C 1.457389 2.500373 2.827328 2.435129 1.354883 7 C 1.373961 2.452117 3.753068 4.215806 3.698985 8 C 2.452769 1.374517 2.469736 3.699479 4.216642 9 H 3.474280 2.181951 1.089886 2.136385 3.437179 10 H 3.940145 3.453648 2.137975 1.089521 2.180498 11 H 3.453685 3.940131 3.396548 2.180498 1.089538 12 H 2.181983 3.474324 3.917101 3.437184 2.136381 13 H 2.176973 2.815446 4.248739 4.941161 4.610084 14 H 2.816521 2.178226 3.447770 4.611328 4.942235 15 S 2.765545 2.766227 3.903078 4.721131 4.721635 16 O 3.877970 3.881632 5.130200 6.056693 6.055104 17 O 3.246018 3.246260 3.952107 4.525226 4.526479 18 H 2.146311 3.435488 4.616108 4.853675 4.052531 19 H 3.436127 2.146399 2.715126 4.052283 4.854283 6 7 8 9 10 6 C 0.000000 7 C 2.469559 0.000000 8 C 3.754065 2.826031 0.000000 9 H 3.917100 4.620698 2.684363 0.000000 10 H 3.396513 5.303643 4.601379 2.494663 0.000000 11 H 2.137941 4.601076 5.304586 4.307948 2.463655 12 H 1.089879 2.684686 4.621808 5.006788 4.307938 13 H 3.446552 1.085645 2.710620 4.959326 6.024579 14 H 4.249803 2.711401 1.086007 3.697502 5.561408 15 S 3.903679 2.366214 2.369441 4.400641 5.688618 16 O 5.126086 3.097829 3.107738 5.515581 7.036134 17 O 3.953960 3.212659 3.215212 4.444875 5.358835 18 H 2.715939 1.083899 3.886694 5.555187 5.915124 19 H 4.617156 3.887046 1.084011 2.485700 4.779545 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 5.560134 3.696205 0.000000 14 H 6.025562 4.960127 2.183472 0.000000 15 S 5.689885 4.402309 2.477953 2.480711 0.000000 16 O 7.034278 5.509388 2.733832 2.742535 1.425562 17 O 5.361525 4.448948 3.676611 3.678751 1.423800 18 H 4.780249 2.487852 1.796596 3.740881 2.965166 19 H 5.915952 5.556660 3.740632 1.796943 2.970932 16 17 18 19 16 O 0.000000 17 O 2.567306 0.000000 18 H 3.566437 3.600855 0.000000 19 H 3.582992 3.605953 4.930167 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 -0.655268 0.729869 -0.644185 2 6 0 -0.656901 -0.730109 -0.644762 3 6 0 -1.802720 -1.412719 -0.057508 4 6 0 -2.853975 -0.722151 0.446289 5 6 0 -2.853308 0.725899 0.444984 6 6 0 -1.800914 1.414609 -0.058855 7 6 0 0.486814 1.411468 -0.988916 8 6 0 0.483359 -1.414558 -0.992085 9 1 0 -1.784866 -2.502456 -0.055366 10 1 0 -3.720980 -1.229180 0.868521 11 1 0 -3.720541 1.234473 0.864926 12 1 0 -1.782358 2.504329 -0.059372 13 1 0 1.177674 1.089906 -1.762179 14 1 0 1.175539 -1.093563 -1.764912 15 16 0 1.811283 -0.001988 0.370087 16 8 0 3.126100 0.005198 -0.180761 17 8 0 1.422384 -0.002849 1.739745 18 1 0 0.606127 2.462908 -0.754232 19 1 0 0.598486 -2.467249 -0.760420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061661 0.7009704 0.6544282 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 337.7109163985 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004031 0.000137 0.001318 Ang= 0.49 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) = 0.400362719063E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 -0.000456186 -0.000329266 0.000088934 2 6 0.000206495 -0.000011311 -0.000116635 3 6 0.000029271 0.000029293 0.000020999 4 6 0.000031493 0.000038673 0.000031613 5 6 -0.000021265 -0.000070624 0.000003244 6 6 0.000086231 -0.000026009 -0.000057102 7 6 0.000301204 0.000156404 0.000096971 8 6 -0.000182230 0.000120762 0.000096156 9 1 -0.000021721 0.000006312 -0.000041038 10 1 -0.000007960 0.000002743 -0.000011125 11 1 0.000004555 -0.000004977 0.000011329 12 1 0.000007534 -0.000000459 0.000004444 13 1 0.000128589 0.000056937 -0.000144086 14 1 -0.000048619 -0.000036479 0.000086610 15 16 -0.000116653 0.000072037 -0.000065212 16 8 0.000130411 -0.000077033 -0.000082199 17 8 -0.000033162 -0.000055880 0.000125904 18 1 -0.000062321 0.000097694 -0.000054584 19 1 0.000024331 0.000031182 0.000005779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456186 RMS 0.000113176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416715 RMS 0.000063943 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 --- -0.05897 0.00522 0.00593 0.00716 0.00880 Eigenvalues --- 0.00945 0.01030 0.01449 0.01541 0.01951 Eigenvalues --- 0.02070 0.02196 0.02237 0.02324 0.02544 Eigenvalues --- 0.02815 0.03009 0.03035 0.03146 0.03805 Eigenvalues --- 0.03964 0.06897 0.07652 0.09149 0.10380 Eigenvalues --- 0.10404 0.10928 0.11069 0.11104 0.13653 Eigenvalues --- 0.14687 0.14777 0.16159 0.23353 0.24818 Eigenvalues --- 0.25956 0.26193 0.27135 0.27434 0.27613 Eigenvalues --- 0.27960 0.30733 0.37961 0.38691 0.41884 Eigenvalues --- 0.50325 0.53134 0.63063 0.65389 0.66789 Eigenvalues --- 0.71810 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 0.45901 -0.35518 0.31218 0.30985 -0.28731 R18 D20 D35 D18 D45 1 0.26336 0.24564 0.22667 0.13371 -0.11211 RFO step: Lambda0=1.278204929D-08 Lambda=-4.06164814D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251762 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 -0.00011 0.00000 -0.00029 -0.00029 2.75867 R2 2.75407 -0.00009 0.00000 -0.00017 -0.00017 2.75390 R3 2.59641 0.00042 0.00000 0.00050 0.00050 2.59691 R4 2.75390 -0.00003 0.00000 -0.00003 -0.00003 2.75387 R5 2.59746 -0.00025 0.00000 -0.00029 -0.00029 2.59717 R6 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56043 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73642 -0.00007 0.00000 -0.00014 -0.00014 2.73628 R9 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R10 2.56036 0.00002 0.00000 0.00006 0.00006 2.56042 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R13 2.05157 0.00012 0.00000 0.00040 0.00040 2.05197 R14 2.04827 0.00006 0.00000 0.00018 0.00018 2.04845 R15 2.05226 -0.00007 0.00000 -0.00019 -0.00019 2.05207 R16 4.47760 0.00000 0.00000 -0.00367 -0.00367 4.47392 R17 2.04848 -0.00003 0.00000 0.00001 0.00001 2.04849 R18 4.68265 0.00008 0.00000 0.00239 0.00239 4.68505 R19 4.68786 -0.00006 0.00000 -0.00247 -0.00247 4.68539 R20 2.69392 0.00014 0.00000 0.00036 0.00036 2.69428 R21 2.69059 0.00014 0.00000 0.00037 0.00037 2.69096 A1 2.05909 0.00003 0.00000 0.00002 0.00002 2.05911 A2 2.09083 -0.00003 0.00000 0.00030 0.00030 2.09114 A3 2.11896 0.00001 0.00000 -0.00040 -0.00040 2.11856 A4 2.05910 -0.00002 0.00000 0.00001 0.00001 2.05910 A5 2.09108 0.00007 0.00000 0.00006 0.00006 2.09115 A6 2.11863 -0.00006 0.00000 -0.00011 -0.00011 2.11852 A7 2.11899 0.00002 0.00000 0.00004 0.00004 2.11902 A8 2.04458 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A9 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A10 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A11 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A12 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A13 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10477 A14 2.05563 0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A16 2.11896 0.00000 0.00000 0.00007 0.00007 2.11902 A17 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A18 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A19 2.16607 -0.00006 0.00000 0.00074 0.00074 2.16681 A20 2.11578 0.00002 0.00000 -0.00058 -0.00058 2.11520 A21 1.95141 0.00003 0.00000 -0.00038 -0.00038 1.95103 A22 2.16684 0.00002 0.00000 -0.00003 -0.00003 2.16681 A23 1.59359 0.00005 0.00000 0.00094 0.00094 1.59453 A24 2.11492 -0.00003 0.00000 0.00019 0.00019 2.11511 A25 1.95134 0.00001 0.00000 -0.00034 -0.00034 1.95099 A26 1.97856 -0.00002 0.00000 -0.00098 -0.00098 1.97757 A27 1.24542 -0.00003 0.00000 0.00114 0.00114 1.24656 A28 1.18608 0.00003 0.00000 0.00053 0.00053 1.18661 A29 1.87314 -0.00006 0.00000 -0.00348 -0.00349 1.86966 A30 1.98187 -0.00003 0.00000 -0.00156 -0.00157 1.98030 A31 0.91194 0.00002 0.00000 0.00041 0.00041 0.91235 A32 1.47175 0.00000 0.00000 0.00393 0.00393 1.47568 A33 2.43134 0.00004 0.00000 0.00023 0.00022 2.43156 A34 1.47668 -0.00003 0.00000 -0.00231 -0.00232 1.47437 A35 2.43050 -0.00004 0.00000 -0.00135 -0.00135 2.42915 A36 2.24419 0.00001 0.00000 -0.00026 -0.00028 2.24390 D1 -0.00219 0.00000 0.00000 0.00120 0.00120 -0.00098 D2 -2.96498 0.00002 0.00000 0.00148 0.00148 -2.96350 D3 2.96107 -0.00001 0.00000 0.00072 0.00072 2.96179 D4 -0.00172 0.00001 0.00000 0.00099 0.00099 -0.00073 D5 -0.02509 0.00001 0.00000 0.00017 0.00017 -0.02493 D6 3.13434 -0.00001 0.00000 -0.00044 -0.00044 3.13390 D7 -2.98533 0.00002 0.00000 0.00058 0.00058 -2.98474 D8 0.17410 0.00001 0.00000 -0.00002 -0.00002 0.17408 D9 0.64449 -0.00001 0.00000 -0.00163 -0.00163 0.64286 D10 -2.85903 -0.00005 0.00000 -0.00250 -0.00250 -2.86154 D11 -2.68170 -0.00002 0.00000 -0.00209 -0.00209 -2.68379 D12 0.09796 -0.00006 0.00000 -0.00296 -0.00296 0.09500 D13 0.02791 -0.00001 0.00000 -0.00169 -0.00169 0.02621 D14 -3.13025 -0.00003 0.00000 -0.00203 -0.00203 -3.13229 D15 2.98773 -0.00001 0.00000 -0.00195 -0.00195 2.98577 D16 -0.17043 -0.00003 0.00000 -0.00229 -0.00229 -0.17273 D17 -0.64203 -0.00003 0.00000 -0.00089 -0.00089 -0.64292 D18 0.79357 -0.00002 0.00000 0.00032 0.00032 0.79389 D19 2.86207 -0.00002 0.00000 -0.00016 -0.00016 2.86191 D20 2.68461 -0.00002 0.00000 -0.00061 -0.00061 2.68399 D21 -2.16297 -0.00001 0.00000 0.00059 0.00059 -2.16239 D22 -0.09448 -0.00001 0.00000 0.00012 0.00012 -0.09436 D23 -0.02694 0.00001 0.00000 0.00079 0.00079 -0.02616 D24 3.12048 0.00000 0.00000 0.00022 0.00022 3.12070 D25 3.13193 0.00002 0.00000 0.00114 0.00114 3.13307 D26 -0.00383 0.00001 0.00000 0.00057 0.00057 -0.00326 D27 -0.00111 0.00000 0.00000 0.00066 0.00066 -0.00046 D28 -3.13758 0.00000 0.00000 0.00044 0.00044 -3.13714 D29 3.13486 0.00002 0.00000 0.00121 0.00121 3.13607 D30 -0.00160 0.00002 0.00000 0.00098 0.00098 -0.00061 D31 0.02743 -0.00001 0.00000 -0.00112 -0.00112 0.02631 D32 -3.13276 0.00000 0.00000 -0.00049 -0.00049 -3.13326 D33 -3.11949 -0.00001 0.00000 -0.00089 -0.00089 -3.12038 D34 0.00350 0.00001 0.00000 -0.00026 -0.00026 0.00324 D35 -1.51634 0.00006 0.00000 0.00223 0.00223 -1.51410 D36 1.95746 0.00010 0.00000 0.00309 0.00309 1.96055 D37 -1.34712 -0.00005 0.00000 0.00030 0.00030 -1.34682 D38 -2.67756 -0.00008 0.00000 -0.00619 -0.00619 -2.68374 D39 1.02149 0.00001 0.00000 0.00087 0.00087 1.02236 D40 2.75401 -0.00003 0.00000 -0.00010 -0.00010 2.75391 D41 1.42357 -0.00007 0.00000 -0.00660 -0.00659 1.41698 D42 -1.16056 0.00002 0.00000 0.00047 0.00046 -1.16010 D43 1.69573 -0.00003 0.00000 -0.00091 -0.00091 1.69482 D44 2.10979 -0.00006 0.00000 -0.00079 -0.00079 2.10900 D45 -2.64510 -0.00010 0.00000 -0.00678 -0.00678 -2.65188 D46 -0.06658 -0.00001 0.00000 0.00096 0.00096 -0.06562 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.018825 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-2.024315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696132 0.839370 -0.508399 2 6 0 -0.632899 -0.593679 -0.779447 3 6 0 -1.738600 -1.425430 -0.321964 4 6 0 -2.811214 -0.889654 0.309109 5 6 0 -2.874362 0.531894 0.577152 6 6 0 -1.861662 1.350053 0.201860 7 6 0 0.409157 1.625761 -0.728455 8 6 0 0.531426 -1.148609 -1.254074 9 1 0 -1.673193 -2.494506 -0.523626 10 1 0 -3.648526 -1.505673 0.635476 11 1 0 -3.756239 0.913106 1.091018 12 1 0 -1.891360 2.420715 0.403502 13 1 0 1.103235 1.485064 -1.551586 14 1 0 1.197132 -0.658995 -1.958566 15 16 0 1.815333 0.045277 0.336921 16 8 0 3.121525 0.204502 -0.211972 17 8 0 1.446093 -0.229204 1.684542 18 1 0 0.483316 2.620999 -0.305318 19 1 0 0.696684 -2.219475 -1.222074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500163 1.457283 0.000000 4 C 2.851564 2.453083 1.354921 0.000000 5 C 2.453090 2.851567 2.435053 1.447976 0.000000 6 C 1.457300 2.500183 2.827162 2.435045 1.354914 7 C 1.374227 2.452426 3.753380 4.215999 3.699007 8 C 2.452548 1.374362 2.469509 3.699168 4.216263 9 H 3.474134 2.181926 1.089894 2.136373 3.437094 10 H 3.940090 3.453657 2.137978 1.089535 2.180462 11 H 3.453668 3.940088 3.396489 2.180458 1.089535 12 H 2.181922 3.474141 3.916946 3.437089 2.136373 13 H 2.177816 2.816297 4.249584 4.942103 4.611002 14 H 2.816475 2.177981 3.447377 4.611116 4.942181 15 S 2.766334 2.765570 3.902248 4.720149 4.720990 16 O 3.881421 3.880053 5.127337 6.055254 6.056448 17 O 3.246532 3.244424 3.949594 4.522463 4.524590 18 H 2.146286 3.435824 4.616359 4.853466 4.051804 19 H 3.435957 2.146374 2.715016 4.051949 4.853825 6 7 8 9 10 6 C 0.000000 7 C 2.469437 0.000000 8 C 3.753655 2.826368 0.000000 9 H 3.916949 4.621119 2.684276 0.000000 10 H 3.396481 5.303865 4.601075 2.494644 0.000000 11 H 2.137978 4.600965 5.304168 4.307896 2.463658 12 H 1.089888 2.684335 4.621420 5.006651 4.307896 13 H 3.447232 1.085857 2.711404 4.960064 6.025527 14 H 4.249698 2.711861 1.085907 3.696879 5.561144 15 S 3.903969 2.368605 2.367497 4.400097 5.687560 16 O 5.129882 3.105426 3.102499 5.510998 7.033951 17 O 3.953940 3.215383 3.212069 4.442696 5.355843 18 H 2.715042 1.083993 3.887467 5.555770 5.914950 19 H 4.616736 3.887438 1.084015 2.485918 4.779210 11 12 13 14 15 11 H 0.000000 12 H 2.494662 0.000000 13 H 5.561023 3.696675 0.000000 14 H 6.025558 4.960117 2.184363 0.000000 15 S 5.688955 4.403034 2.479219 2.479401 0.000000 16 O 7.035875 5.515380 2.740054 2.738522 1.425754 17 O 5.359235 4.449913 3.678150 3.676811 1.423995 18 H 4.779172 2.486287 1.796616 3.741808 2.970031 19 H 5.915402 5.556242 3.741320 1.796654 2.968323 16 17 18 19 16 O 0.000000 17 O 2.567478 0.000000 18 H 3.578871 3.606958 0.000000 19 H 3.574329 3.601556 4.931142 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 -0.656702 0.731795 -0.643526 2 6 0 -0.655506 -0.728027 -0.646680 3 6 0 -1.800237 -1.413891 -0.061141 4 6 0 -2.852197 -0.726264 0.445180 5 6 0 -2.853800 0.721709 0.447488 6 6 0 -1.803139 1.413264 -0.056153 7 6 0 0.483982 1.416707 -0.987379 8 6 0 0.486154 -1.409652 -0.994347 9 1 0 -1.781134 -2.503617 -0.062689 10 1 0 -3.718313 -1.235739 0.866327 11 1 0 -3.721302 1.227915 0.869723 12 1 0 -1.786500 2.503025 -0.054385 13 1 0 1.176690 1.097932 -1.760439 14 1 0 1.177781 -1.086422 -1.766596 15 16 0 1.811098 0.000264 0.370096 16 8 0 3.126790 0.000342 -0.179204 17 8 0 1.420840 -0.006253 1.739555 18 1 0 0.599507 2.468631 -0.752534 19 1 0 0.603338 -2.462495 -0.764396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057711 0.7010593 0.6545345 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 337.7102295440 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001169 0.000050 -0.000394 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) = 0.400206606747E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000033318 -0.000023292 0.000007135 2 6 0.000055376 -0.000026480 -0.000030391 3 6 -0.000004272 -0.000004631 0.000010504 4 6 0.000008839 -0.000006659 0.000002777 5 6 -0.000004119 0.000010109 -0.000001922 6 6 -0.000005012 -0.000002430 0.000013660 7 6 0.000040704 0.000031186 -0.000029222 8 6 -0.000032674 0.000032082 0.000016719 9 1 -0.000005665 0.000002264 -0.000011603 10 1 -0.000002347 0.000000306 -0.000003064 11 1 0.000003478 -0.000001377 0.000004228 12 1 -0.000000833 -0.000000082 0.000000146 13 1 0.000017083 0.000006869 -0.000004010 14 1 -0.000009753 -0.000010793 0.000003786 15 16 -0.000003069 -0.000100494 0.000035347 16 8 -0.000057198 0.000039157 -0.000003430 17 8 0.000017499 0.000045277 -0.000016128 18 1 0.000007917 0.000001508 0.000005722 19 1 0.000007367 0.000007481 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100494 RMS 0.000023942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054776 RMS 0.000015225 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05905 0.00489 0.00671 0.00739 0.00811 Eigenvalues --- 0.01025 0.01198 0.01534 0.01685 0.01942 Eigenvalues --- 0.02076 0.02184 0.02246 0.02316 0.02688 Eigenvalues --- 0.02812 0.03016 0.03034 0.03155 0.03811 Eigenvalues --- 0.03966 0.06932 0.07678 0.09155 0.10402 Eigenvalues --- 0.10405 0.10928 0.11069 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16159 0.23353 0.24833 Eigenvalues --- 0.25956 0.26193 0.27136 0.27433 0.27617 Eigenvalues --- 0.27960 0.30741 0.37996 0.38693 0.41885 Eigenvalues --- 0.50333 0.53208 0.63130 0.65396 0.66798 Eigenvalues --- 0.71809 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 0.46032 -0.35484 0.31107 0.30975 -0.28653 R18 D20 D35 D18 A28 1 0.26270 0.24514 0.22630 0.13395 -0.10991 RFO step: Lambda0=2.255464055D-09 Lambda=-7.24769444D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137599 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00001 0.00000 0.00005 0.00005 2.75872 R2 2.75390 0.00001 0.00000 0.00003 0.00003 2.75392 R3 2.59691 0.00005 0.00000 0.00005 0.00005 2.59697 R4 2.75387 0.00001 0.00000 0.00000 0.00000 2.75387 R5 2.59717 -0.00005 0.00000 -0.00009 -0.00009 2.59708 R6 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R14 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R15 2.05207 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R16 4.47392 -0.00001 0.00000 0.00054 0.00054 4.47446 R17 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R18 4.68505 0.00000 0.00000 0.00086 0.00086 4.68591 R19 4.68539 0.00001 0.00000 -0.00013 -0.00013 4.68526 R20 2.69428 -0.00005 0.00000 -0.00010 -0.00010 2.69419 R21 2.69096 -0.00003 0.00000 -0.00014 -0.00014 2.69082 A1 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 A2 2.09114 0.00000 0.00000 0.00006 0.00006 2.09120 A3 2.11856 0.00001 0.00000 -0.00005 -0.00005 2.11851 A4 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 A5 2.09115 0.00000 0.00000 -0.00011 -0.00011 2.09104 A6 2.11852 0.00000 0.00000 0.00006 0.00006 2.11858 A7 2.11902 0.00000 0.00000 0.00000 0.00000 2.11903 A8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A19 2.16681 0.00000 0.00000 0.00016 0.00016 2.16697 A20 2.11520 0.00001 0.00000 -0.00001 -0.00001 2.11519 A21 1.95103 0.00000 0.00000 -0.00013 -0.00013 1.95090 A22 2.16681 0.00000 0.00000 0.00001 0.00001 2.16682 A23 1.59453 -0.00002 0.00000 -0.00029 -0.00029 1.59424 A24 2.11511 0.00000 0.00000 0.00017 0.00017 2.11528 A25 1.95099 0.00000 0.00000 -0.00013 -0.00013 1.95087 A26 1.97757 0.00000 0.00000 0.00047 0.00047 1.97804 A27 1.24656 -0.00004 0.00000 -0.00094 -0.00094 1.24562 A28 1.18661 0.00001 0.00000 -0.00007 -0.00007 1.18654 A29 1.86966 0.00000 0.00000 -0.00043 -0.00044 1.86922 A30 1.98030 0.00003 0.00000 0.00238 0.00238 1.98268 A31 0.91235 0.00000 0.00000 -0.00010 -0.00010 0.91226 A32 1.47568 -0.00005 0.00000 -0.00197 -0.00197 1.47371 A33 2.43156 0.00000 0.00000 -0.00046 -0.00046 2.43110 A34 1.47437 0.00000 0.00000 -0.00083 -0.00083 1.47354 A35 2.42915 0.00002 0.00000 0.00240 0.00240 2.43155 A36 2.24390 0.00001 0.00000 0.00029 0.00029 2.24419 D1 -0.00098 0.00001 0.00000 0.00130 0.00130 0.00031 D2 -2.96350 0.00001 0.00000 0.00136 0.00136 -2.96213 D3 2.96179 0.00000 0.00000 0.00104 0.00104 2.96283 D4 -0.00073 0.00001 0.00000 0.00111 0.00111 0.00038 D5 -0.02493 0.00000 0.00000 -0.00054 -0.00054 -0.02547 D6 3.13390 0.00000 0.00000 -0.00064 -0.00064 3.13326 D7 -2.98474 0.00000 0.00000 -0.00029 -0.00029 -2.98503 D8 0.17408 0.00000 0.00000 -0.00039 -0.00039 0.17369 D9 0.64286 0.00000 0.00000 -0.00027 -0.00027 0.64259 D10 -2.86154 0.00001 0.00000 -0.00024 -0.00024 -2.86178 D11 -2.68379 -0.00001 0.00000 -0.00054 -0.00054 -2.68433 D12 0.09500 0.00001 0.00000 -0.00051 -0.00051 0.09450 D13 0.02621 -0.00001 0.00000 -0.00117 -0.00117 0.02504 D14 -3.13229 -0.00001 0.00000 -0.00138 -0.00138 -3.13367 D15 2.98577 -0.00001 0.00000 -0.00126 -0.00126 2.98452 D16 -0.17273 -0.00001 0.00000 -0.00147 -0.00147 -0.17419 D17 -0.64292 0.00000 0.00000 -0.00004 -0.00004 -0.64296 D18 0.79389 0.00000 0.00000 -0.00062 -0.00062 0.79327 D19 2.86191 -0.00001 0.00000 -0.00019 -0.00019 2.86172 D20 2.68399 0.00000 0.00000 0.00003 0.00003 2.68403 D21 -2.16239 0.00000 0.00000 -0.00054 -0.00054 -2.16293 D22 -0.09436 0.00000 0.00000 -0.00012 -0.00012 -0.09448 D23 -0.02616 0.00000 0.00000 0.00024 0.00024 -0.02592 D24 3.12070 0.00000 0.00000 0.00004 0.00004 3.12074 D25 3.13307 0.00000 0.00000 0.00046 0.00046 3.13353 D26 -0.00326 0.00000 0.00000 0.00026 0.00026 -0.00300 D27 -0.00046 0.00000 0.00000 0.00058 0.00058 0.00012 D28 -3.13714 0.00000 0.00000 0.00054 0.00054 -3.13660 D29 3.13607 0.00000 0.00000 0.00077 0.00077 3.13684 D30 -0.00061 0.00000 0.00000 0.00073 0.00073 0.00011 D31 0.02631 0.00000 0.00000 -0.00041 -0.00041 0.02590 D32 -3.13326 0.00000 0.00000 -0.00030 -0.00030 -3.13356 D33 -3.12038 0.00000 0.00000 -0.00037 -0.00037 -3.12075 D34 0.00324 0.00000 0.00000 -0.00026 -0.00026 0.00298 D35 -1.51410 0.00001 0.00000 -0.00012 -0.00012 -1.51422 D36 1.96055 0.00000 0.00000 -0.00016 -0.00016 1.96039 D37 -1.34682 -0.00003 0.00000 -0.00017 -0.00017 -1.34698 D38 -2.68374 0.00003 0.00000 0.00192 0.00192 -2.68182 D39 1.02236 -0.00002 0.00000 -0.00100 -0.00100 1.02135 D40 2.75391 -0.00002 0.00000 -0.00035 -0.00035 2.75356 D41 1.41698 0.00003 0.00000 0.00174 0.00174 1.41872 D42 -1.16010 -0.00002 0.00000 -0.00119 -0.00119 -1.16129 D43 1.69482 0.00002 0.00000 0.00035 0.00035 1.69517 D44 2.10900 0.00000 0.00000 0.00034 0.00034 2.10934 D45 -2.65188 0.00004 0.00000 0.00081 0.00081 -2.65107 D46 -0.06562 -0.00004 0.00000 -0.00334 -0.00334 -0.06896 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007144 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-3.612499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695861 0.838923 -0.508627 2 6 0 -0.633017 -0.594130 -0.779868 3 6 0 -1.739251 -1.425586 -0.323129 4 6 0 -2.811403 -0.889725 0.308648 5 6 0 -2.873638 0.531634 0.577945 6 6 0 -1.860840 1.349623 0.202550 7 6 0 0.409441 1.625226 -0.729108 8 6 0 0.531407 -1.149282 -1.253862 9 1 0 -1.674705 -2.494459 -0.526118 10 1 0 -3.649095 -1.505494 0.634505 11 1 0 -3.754940 0.912844 1.092794 12 1 0 -1.890004 2.420169 0.404889 13 1 0 1.103344 1.484536 -1.552400 14 1 0 1.197675 -0.659749 -1.957870 15 16 0 1.814381 0.045469 0.337656 16 8 0 3.119915 0.206602 -0.212110 17 8 0 1.445914 -0.225424 1.686137 18 1 0 0.483813 2.620489 -0.306052 19 1 0 0.696574 -2.220151 -1.221881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500214 1.457286 0.000000 4 C 2.851610 2.453081 1.354917 0.000000 5 C 2.453116 2.851558 2.435052 1.447983 0.000000 6 C 1.457314 2.500174 2.827173 2.435057 1.354912 7 C 1.374255 2.452517 3.753551 4.216130 3.699046 8 C 2.452452 1.374317 2.469513 3.699079 4.216080 9 H 3.474172 2.181915 1.089890 2.136372 3.437097 10 H 3.940131 3.453659 2.137979 1.089533 2.180463 11 H 3.453691 3.940082 3.396483 2.180460 1.089534 12 H 2.181933 3.474143 3.916959 3.437097 2.136364 13 H 2.177938 2.816489 4.249736 4.942252 4.611158 14 H 2.816345 2.177941 3.447378 4.611149 4.942200 15 S 2.765335 2.765448 3.902427 4.719460 4.719282 16 O 3.879162 3.879178 5.127168 6.054226 6.054132 17 O 3.246078 3.246394 3.952570 4.523662 4.523246 18 H 2.146309 3.435926 4.616603 4.853648 4.051819 19 H 3.435919 2.146423 2.715203 4.051969 4.853670 6 7 8 9 10 6 C 0.000000 7 C 2.469437 0.000000 8 C 3.753466 2.826329 0.000000 9 H 3.916959 4.621328 2.684407 0.000000 10 H 3.396488 5.304014 4.601023 2.494657 0.000000 11 H 2.137972 4.600966 5.303954 4.307896 2.463654 12 H 1.089891 2.684275 4.621219 5.006665 4.307894 13 H 3.447381 1.085866 2.711685 4.960162 6.025654 14 H 4.249647 2.711508 1.085902 3.696842 5.561193 15 S 3.902091 2.368010 2.367781 4.401256 5.687106 16 O 5.127023 3.102652 3.102265 5.512052 7.033316 17 O 3.951762 3.214434 3.214566 4.447567 5.357576 18 H 2.714990 1.084000 3.887388 5.556106 5.915176 19 H 4.616563 3.887441 1.084003 2.486422 4.779304 11 12 13 14 15 11 H 0.000000 12 H 2.494640 0.000000 13 H 5.561188 3.696826 0.000000 14 H 6.025612 4.960069 2.184322 0.000000 15 S 5.686819 4.400703 2.479676 2.479334 0.000000 16 O 7.033149 5.511792 2.737891 2.737380 1.425702 17 O 5.356920 4.446246 3.678238 3.678185 1.423921 18 H 4.779105 2.486075 1.796550 3.741398 2.969090 19 H 5.915181 5.556018 3.741578 1.796562 2.968954 16 17 18 19 16 O 0.000000 17 O 2.567541 0.000000 18 H 3.575571 3.604673 0.000000 19 H 3.575102 3.605138 4.931106 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 -0.655778 0.729672 -0.645655 2 6 0 -0.655895 -0.730178 -0.645195 3 6 0 -1.801558 -1.413611 -0.058629 4 6 0 -2.852605 -0.723805 0.446608 5 6 0 -2.852396 0.724179 0.446417 6 6 0 -1.801221 1.413561 -0.059123 7 6 0 0.485341 1.412794 -0.991728 8 6 0 0.485406 -1.413535 -0.990450 9 1 0 -1.783986 -2.503360 -0.058688 10 1 0 -3.719396 -1.231462 0.868556 11 1 0 -3.718996 1.232192 0.868331 12 1 0 -1.783368 2.503305 -0.059485 13 1 0 1.177651 1.091548 -1.764135 14 1 0 1.177770 -1.092773 -1.763060 15 16 0 1.810389 0.000084 0.370612 16 8 0 3.125498 -0.000368 -0.179945 17 8 0 1.421096 0.001036 1.740284 18 1 0 0.601754 2.465254 -0.759712 19 1 0 0.601839 -2.465851 -0.757776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051090 0.7012707 0.6547911 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 337.7208876648 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001459 0.000008 0.000211 Ang= 0.17 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) = 0.400177164613E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000058626 -0.000021374 -0.000006052 2 6 0.000011818 0.000001349 -0.000012081 3 6 0.000001019 -0.000000086 0.000004640 4 6 -0.000000016 0.000001959 -0.000000772 5 6 -0.000001646 -0.000003179 -0.000001467 6 6 0.000003360 -0.000000419 -0.000004110 7 6 0.000021978 0.000011251 0.000019228 8 6 -0.000019546 0.000006479 0.000000360 9 1 0.000000724 -0.000000291 0.000000660 10 1 -0.000000219 0.000000085 -0.000000055 11 1 -0.000000357 0.000000068 -0.000000095 12 1 0.000000056 0.000000222 0.000000247 13 1 0.000008730 -0.000006081 -0.000004638 14 1 0.000002703 -0.000002623 0.000002365 15 16 0.000019040 0.000011397 -0.000021421 16 8 0.000016337 0.000001890 -0.000003387 17 8 -0.000006347 -0.000007223 0.000016286 18 1 0.000003875 0.000004926 0.000002461 19 1 -0.000002882 0.000001649 0.000007830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058626 RMS 0.000011514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043433 RMS 0.000008367 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05912 0.00526 0.00592 0.00709 0.00864 Eigenvalues --- 0.01039 0.01155 0.01553 0.01735 0.01931 Eigenvalues --- 0.02079 0.02161 0.02246 0.02315 0.02692 Eigenvalues --- 0.02810 0.03023 0.03037 0.03156 0.03809 Eigenvalues --- 0.03972 0.06985 0.07722 0.09175 0.10404 Eigenvalues --- 0.10443 0.10928 0.11069 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16156 0.23341 0.24836 Eigenvalues --- 0.25956 0.26193 0.27135 0.27432 0.27616 Eigenvalues --- 0.27960 0.30741 0.37999 0.38684 0.41885 Eigenvalues --- 0.50333 0.53212 0.63032 0.65389 0.66797 Eigenvalues --- 0.71810 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 0.45952 -0.35560 0.31187 0.30854 -0.28787 R18 D20 D35 D18 D45 1 0.26323 0.24408 0.22656 0.13308 -0.11007 RFO step: Lambda0=2.863463321D-10 Lambda=-7.77326197D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046287 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75392 R3 2.59697 0.00004 0.00000 0.00004 0.00004 2.59701 R4 2.75387 0.00000 0.00000 0.00003 0.00003 2.75390 R5 2.59708 -0.00001 0.00000 -0.00003 -0.00003 2.59706 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R14 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R15 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R16 4.47446 0.00002 0.00000 0.00008 0.00008 4.47454 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R18 4.68591 0.00000 0.00000 -0.00085 -0.00085 4.68506 R19 4.68526 -0.00001 0.00000 -0.00018 -0.00018 4.68508 R20 2.69419 0.00002 0.00000 0.00003 0.00003 2.69422 R21 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 A1 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A2 2.09120 -0.00001 0.00000 -0.00003 -0.00003 2.09117 A3 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A4 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A5 2.09104 0.00001 0.00000 0.00011 0.00011 2.09114 A6 2.11858 0.00000 0.00000 -0.00006 -0.00006 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16697 -0.00001 0.00000 -0.00004 -0.00004 2.16693 A20 2.11519 0.00001 0.00000 0.00003 0.00003 2.11521 A21 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A22 2.16682 0.00001 0.00000 0.00005 0.00005 2.16687 A23 1.59424 0.00003 0.00000 0.00033 0.00033 1.59457 A24 2.11528 -0.00001 0.00000 -0.00008 -0.00008 2.11519 A25 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A26 1.97804 -0.00001 0.00000 -0.00026 -0.00026 1.97778 A27 1.24562 0.00002 0.00000 0.00056 0.00056 1.24619 A28 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18667 A29 1.86922 0.00001 0.00000 0.00013 0.00013 1.86935 A30 1.98268 0.00000 0.00000 -0.00015 -0.00015 1.98253 A31 0.91226 0.00000 0.00000 0.00022 0.00022 0.91248 A32 1.47371 0.00001 0.00000 -0.00014 -0.00014 1.47357 A33 2.43110 0.00000 0.00000 0.00014 0.00014 2.43125 A34 1.47354 0.00000 0.00000 0.00002 0.00002 1.47356 A35 2.43155 0.00000 0.00000 -0.00016 -0.00016 2.43139 A36 2.24419 0.00000 0.00000 -0.00001 -0.00001 2.24418 D1 0.00031 0.00000 0.00000 -0.00028 -0.00028 0.00003 D2 -2.96213 0.00000 0.00000 -0.00029 -0.00029 -2.96242 D3 2.96283 -0.00001 0.00000 -0.00040 -0.00040 2.96243 D4 0.00038 -0.00001 0.00000 -0.00041 -0.00041 -0.00003 D5 -0.02547 0.00000 0.00000 0.00016 0.00016 -0.02531 D6 3.13326 0.00000 0.00000 0.00015 0.00015 3.13340 D7 -2.98503 0.00001 0.00000 0.00028 0.00028 -2.98475 D8 0.17369 0.00001 0.00000 0.00027 0.00027 0.17396 D9 0.64259 0.00001 0.00000 0.00014 0.00014 0.64273 D10 -2.86178 0.00000 0.00000 0.00013 0.00013 -2.86164 D11 -2.68433 0.00000 0.00000 0.00002 0.00002 -2.68431 D12 0.09450 0.00000 0.00000 0.00001 0.00001 0.09451 D13 0.02504 0.00000 0.00000 0.00024 0.00024 0.02528 D14 -3.13367 0.00000 0.00000 0.00016 0.00016 -3.13351 D15 2.98452 0.00001 0.00000 0.00027 0.00027 2.98478 D16 -0.17419 0.00000 0.00000 0.00018 0.00018 -0.17401 D17 -0.64296 -0.00001 0.00000 -0.00008 -0.00008 -0.64304 D18 0.79327 0.00000 0.00000 -0.00002 -0.00002 0.79325 D19 2.86172 0.00000 0.00000 -0.00014 -0.00014 2.86158 D20 2.68403 -0.00001 0.00000 -0.00009 -0.00009 2.68393 D21 -2.16293 -0.00001 0.00000 -0.00004 -0.00004 -2.16297 D22 -0.09448 0.00000 0.00000 -0.00015 -0.00015 -0.09463 D23 -0.02592 0.00000 0.00000 -0.00006 -0.00006 -0.02598 D24 3.12074 0.00000 0.00000 -0.00008 -0.00008 3.12066 D25 3.13353 0.00000 0.00000 0.00002 0.00002 3.13355 D26 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00299 D27 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D28 -3.13660 0.00000 0.00000 -0.00004 -0.00004 -3.13664 D29 3.13684 0.00000 0.00000 -0.00005 -0.00005 3.13678 D30 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D31 0.02590 0.00000 0.00000 0.00002 0.00002 0.02592 D32 -3.13356 0.00000 0.00000 0.00003 0.00003 -3.13353 D33 -3.12075 0.00000 0.00000 -0.00001 -0.00001 -3.12076 D34 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D35 -1.51422 -0.00001 0.00000 -0.00010 -0.00010 -1.51433 D36 1.96039 -0.00001 0.00000 -0.00010 -0.00010 1.96029 D37 -1.34698 0.00001 0.00000 0.00027 0.00027 -1.34671 D38 -2.68182 0.00001 0.00000 0.00044 0.00044 -2.68138 D39 1.02135 0.00000 0.00000 0.00048 0.00048 1.02183 D40 2.75356 0.00001 0.00000 0.00028 0.00028 2.75383 D41 1.41872 0.00000 0.00000 0.00045 0.00045 1.41917 D42 -1.16129 0.00000 0.00000 0.00048 0.00048 -1.16081 D43 1.69517 -0.00001 0.00000 -0.00041 -0.00041 1.69476 D44 2.10934 0.00000 0.00000 -0.00036 -0.00036 2.10897 D45 -2.65107 -0.00001 0.00000 -0.00024 -0.00024 -2.65131 D46 -0.06896 0.00000 0.00000 -0.00030 -0.00030 -0.06926 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-3.872321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696023 0.838987 -0.508548 2 6 0 -0.633069 -0.594059 -0.779740 3 6 0 -1.739267 -1.425549 -0.322930 4 6 0 -2.811564 -0.889693 0.308599 5 6 0 -2.873988 0.531705 0.577640 6 6 0 -1.861179 1.349711 0.202312 7 6 0 0.409399 1.625268 -0.728643 8 6 0 0.531313 -1.149258 -1.253741 9 1 0 -1.674597 -2.494450 -0.525738 10 1 0 -3.649245 -1.505490 0.634432 11 1 0 -3.755419 0.912922 1.092263 12 1 0 -1.890458 2.420288 0.404479 13 1 0 1.103527 1.484582 -1.551773 14 1 0 1.197555 -0.659858 -1.957861 15 16 0 1.815047 0.045318 0.337362 16 8 0 3.120349 0.206747 -0.212908 17 8 0 1.447179 -0.226025 1.685927 18 1 0 0.483717 2.620500 -0.305496 19 1 0 0.696435 -2.220131 -1.221538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453105 1.354914 0.000000 5 C 2.453111 2.851586 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699037 8 C 2.452506 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.177956 2.816479 4.249753 4.942278 4.611182 14 H 2.816501 2.177954 3.447348 4.611149 4.942271 15 S 2.766034 2.765862 3.902895 4.720233 4.720312 16 O 3.879668 3.879528 5.127608 6.054894 6.054968 17 O 3.247042 3.246905 3.953202 4.524862 4.524924 18 H 2.146347 3.435914 4.616544 4.853601 4.051811 19 H 3.435912 2.146363 2.715051 4.051844 4.853612 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600996 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 3.447389 1.085887 2.711709 4.960184 6.025685 14 H 4.249773 2.711820 1.085898 3.696750 5.561164 15 S 3.903116 2.368217 2.367825 4.401475 5.687860 16 O 5.127806 3.102811 3.102449 5.512335 7.033999 17 O 3.953389 3.214719 3.214470 4.447775 5.358751 18 H 2.715015 1.084003 3.887481 5.556036 5.915119 19 H 4.616547 3.887470 1.084006 2.486198 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561212 3.696812 0.000000 14 H 6.025682 4.960219 2.184576 0.000000 15 S 5.687943 4.401790 2.479228 2.479237 0.000000 16 O 7.034084 5.512633 2.737333 2.737334 1.425717 17 O 5.358792 4.448022 3.677904 3.678004 1.423931 18 H 4.779102 2.486133 1.796575 3.741740 2.969388 19 H 5.915124 5.556027 3.741614 1.796592 2.968792 16 17 18 19 16 O 0.000000 17 O 2.567560 0.000000 18 H 3.575836 3.605097 0.000000 19 H 3.575252 3.604640 4.931134 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 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053241 0.7010742 0.6545927 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 337.7090793187 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000055 -0.000032 Ang= -0.03 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) = 0.400174426687E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000013283 0.000003332 0.000006826 2 6 0.000014312 -0.000008069 -0.000004695 3 6 -0.000003136 -0.000000506 0.000000585 4 6 0.000001254 -0.000003026 -0.000002428 5 6 0.000001588 0.000003799 -0.000000061 6 6 -0.000003810 -0.000000773 0.000003333 7 6 -0.000002189 0.000000056 -0.000009091 8 6 -0.000014075 0.000000816 -0.000005016 9 1 0.000001059 -0.000000438 0.000001764 10 1 0.000000253 -0.000000239 0.000000787 11 1 -0.000000756 0.000000250 -0.000001085 12 1 -0.000000083 0.000000143 -0.000000168 13 1 -0.000003182 0.000002610 -0.000002550 14 1 -0.000001164 -0.000000435 0.000001393 15 16 -0.000003740 0.000007826 0.000010236 16 8 0.000000376 -0.000000890 -0.000001299 17 8 -0.000002226 -0.000002592 -0.000001316 18 1 0.000002238 -0.000002106 0.000002668 19 1 -0.000000003 0.000000244 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014312 RMS 0.000004500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016444 RMS 0.000003070 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05915 0.00493 0.00660 0.00696 0.00833 Eigenvalues --- 0.01020 0.01119 0.01539 0.01719 0.01929 Eigenvalues --- 0.02110 0.02192 0.02246 0.02320 0.02734 Eigenvalues --- 0.02833 0.03006 0.03035 0.03178 0.03808 Eigenvalues --- 0.04011 0.07140 0.07920 0.09235 0.10404 Eigenvalues --- 0.10671 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14781 0.16159 0.23334 0.24860 Eigenvalues --- 0.25957 0.26193 0.27136 0.27433 0.27623 Eigenvalues --- 0.27960 0.30747 0.38021 0.38675 0.41886 Eigenvalues --- 0.50333 0.53219 0.62921 0.65381 0.66822 Eigenvalues --- 0.71812 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 0.46247 -0.35336 0.31197 0.30926 -0.28631 R18 D20 D35 D18 A28 1 0.26315 0.24396 0.22419 0.13320 -0.11079 RFO step: Lambda0=5.639370915D-12 Lambda=-1.33421166D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59702 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47454 0.00000 0.00000 0.00030 0.00030 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68506 0.00000 0.00000 0.00010 0.00010 4.68516 R19 4.68508 0.00000 0.00000 0.00021 0.00021 4.68529 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09116 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16693 0.00000 0.00000 0.00000 0.00000 2.16693 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A21 1.95091 0.00000 0.00000 -0.00001 -0.00001 1.95090 A22 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A23 1.59457 -0.00001 0.00000 -0.00018 -0.00018 1.59438 A24 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A25 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A26 1.97778 0.00000 0.00000 0.00009 0.00009 1.97788 A27 1.24619 -0.00001 0.00000 -0.00028 -0.00028 1.24590 A28 1.18667 0.00000 0.00000 -0.00002 -0.00002 1.18665 A29 1.86935 0.00000 0.00000 0.00002 0.00002 1.86937 A30 1.98253 0.00000 0.00000 -0.00010 -0.00010 1.98243 A31 0.91248 0.00000 0.00000 -0.00002 -0.00002 0.91245 A32 1.47357 0.00000 0.00000 0.00005 0.00005 1.47362 A33 2.43125 0.00000 0.00000 0.00003 0.00003 2.43128 A34 1.47356 0.00000 0.00000 0.00006 0.00006 1.47363 A35 2.43139 0.00000 0.00000 -0.00013 -0.00013 2.43126 A36 2.24418 0.00000 0.00000 0.00002 0.00002 2.24420 D1 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D2 -2.96242 0.00000 0.00000 -0.00007 -0.00007 -2.96249 D3 2.96243 0.00000 0.00000 -0.00004 -0.00004 2.96239 D4 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D5 -0.02531 0.00000 0.00000 0.00000 0.00000 -0.02530 D6 3.13340 0.00000 0.00000 0.00005 0.00005 3.13346 D7 -2.98475 0.00000 0.00000 -0.00005 -0.00005 -2.98480 D8 0.17396 0.00000 0.00000 0.00000 0.00000 0.17396 D9 0.64273 0.00000 0.00000 0.00016 0.00016 0.64289 D10 -2.86164 0.00000 0.00000 0.00010 0.00010 -2.86155 D11 -2.68431 0.00000 0.00000 0.00022 0.00022 -2.68409 D12 0.09451 0.00000 0.00000 0.00015 0.00015 0.09466 D13 0.02528 0.00000 0.00000 0.00011 0.00011 0.02539 D14 -3.13351 0.00000 0.00000 0.00015 0.00015 -3.13336 D15 2.98478 0.00000 0.00000 0.00008 0.00008 2.98486 D16 -0.17401 0.00000 0.00000 0.00013 0.00013 -0.17388 D17 -0.64304 0.00000 0.00000 0.00015 0.00015 -0.64289 D18 0.79325 0.00000 0.00000 -0.00001 -0.00001 0.79324 D19 2.86158 0.00000 0.00000 -0.00002 -0.00002 2.86156 D20 2.68393 0.00000 0.00000 0.00018 0.00018 2.68411 D21 -2.16297 0.00000 0.00000 0.00002 0.00002 -2.16295 D22 -0.09463 0.00000 0.00000 0.00001 0.00001 -0.09462 D23 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13355 0.00000 0.00000 -0.00007 -0.00007 3.13348 D26 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D27 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D28 -3.13664 0.00000 0.00000 -0.00008 -0.00008 -3.13672 D29 3.13678 0.00000 0.00000 -0.00011 -0.00011 3.13667 D30 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D31 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D32 -3.13353 0.00000 0.00000 0.00003 0.00003 -3.13349 D33 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00301 D35 -1.51433 0.00000 0.00000 -0.00016 -0.00016 -1.51448 D36 1.96029 0.00000 0.00000 -0.00010 -0.00010 1.96019 D37 -1.34671 -0.00001 0.00000 -0.00010 -0.00010 -1.34681 D38 -2.68138 0.00000 0.00000 -0.00013 -0.00013 -2.68151 D39 1.02183 0.00000 0.00000 -0.00005 -0.00005 1.02178 D40 2.75383 0.00000 0.00000 -0.00004 -0.00004 2.75379 D41 1.41917 0.00000 0.00000 -0.00008 -0.00008 1.41909 D42 -1.16081 0.00000 0.00000 0.00000 0.00000 -1.16081 D43 1.69476 0.00000 0.00000 0.00011 0.00011 1.69487 D44 2.10897 0.00000 0.00000 0.00008 0.00008 2.10905 D45 -2.65131 0.00000 0.00000 0.00012 0.00012 -2.65118 D46 -0.06926 0.00000 0.00000 0.00031 0.00031 -0.06895 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-6.668241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,18) 1.084 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.156 -DE/DX = 0.0 ! ! A20 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(13,7,18) 111.7787 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1523 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.362 -DE/DX = 0.0 ! ! A24 A(2,8,19) 121.1917 -DE/DX = 0.0 ! ! A25 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,19) 113.3187 -DE/DX = 0.0 ! ! A27 A(7,13,15) 71.4012 -DE/DX = 0.0 ! ! A28 A(8,15,13) 67.9914 -DE/DX = 0.0 ! ! A29 A(8,15,16) 107.1058 -DE/DX = 0.0 ! ! A30 A(8,15,17) 113.5906 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2812 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.4293 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3001 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.429 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.3085 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7342 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7347 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.45 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5309 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0136 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9672 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8255 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -163.9601 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -153.7995 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) 5.4149 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.537 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0153 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9701 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8434 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.4498 -DE/DX = 0.0 ! ! D19 D(1,2,8,19) 163.9566 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.778 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9288 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.422 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1713 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0031 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7164 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7245 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.005 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4851 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5379 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1706 -DE/DX = 0.0 ! ! D35 D(1,7,13,15) -86.7646 -DE/DX = 0.0 ! ! D36 D(18,7,13,15) 112.3163 -DE/DX = 0.0 ! ! D37 D(2,8,15,13) -77.1609 -DE/DX = 0.0 ! ! D38 D(2,8,15,16) -153.6315 -DE/DX = 0.0 ! ! D39 D(2,8,15,17) 58.5466 -DE/DX = 0.0 ! ! D40 D(19,8,15,13) 157.7831 -DE/DX = 0.0 ! ! D41 D(19,8,15,16) 81.3124 -DE/DX = 0.0 ! ! D42 D(19,8,15,17) -66.5094 -DE/DX = 0.0 ! ! D43 D(7,13,15,8) 97.1026 -DE/DX = 0.0 ! ! D44 D(7,13,15,14) 120.8354 -DE/DX = 0.0 ! ! D45 D(7,13,15,16) -151.9086 -DE/DX = 0.0 ! ! D46 D(7,13,15,17) -3.9682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696023 0.838987 -0.508548 2 6 0 -0.633069 -0.594059 -0.779740 3 6 0 -1.739267 -1.425549 -0.322930 4 6 0 -2.811564 -0.889693 0.308599 5 6 0 -2.873988 0.531705 0.577640 6 6 0 -1.861179 1.349711 0.202312 7 6 0 0.409399 1.625268 -0.728643 8 6 0 0.531313 -1.149258 -1.253741 9 1 0 -1.674597 -2.494450 -0.525738 10 1 0 -3.649245 -1.505490 0.634432 11 1 0 -3.755419 0.912922 1.092263 12 1 0 -1.890458 2.420288 0.404479 13 1 0 1.103527 1.484582 -1.551773 14 1 0 1.197555 -0.659858 -1.957861 15 16 0 1.815047 0.045318 0.337362 16 8 0 3.120349 0.206747 -0.212908 17 8 0 1.447179 -0.226025 1.685927 18 1 0 0.483717 2.620500 -0.305496 19 1 0 0.696435 -2.220131 -1.221538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453105 1.354914 0.000000 5 C 2.453111 2.851586 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699037 8 C 2.452506 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.177956 2.816479 4.249753 4.942278 4.611182 14 H 2.816501 2.177954 3.447348 4.611149 4.942271 15 S 2.766034 2.765862 3.902895 4.720233 4.720312 16 O 3.879668 3.879528 5.127608 6.054894 6.054968 17 O 3.247042 3.246905 3.953202 4.524862 4.524924 18 H 2.146347 3.435914 4.616544 4.853601 4.051811 19 H 3.435912 2.146363 2.715051 4.051844 4.853612 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600996 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 3.447389 1.085887 2.711709 4.960184 6.025685 14 H 4.249773 2.711820 1.085898 3.696750 5.561164 15 S 3.903116 2.368217 2.367825 4.401475 5.687860 16 O 5.127806 3.102811 3.102449 5.512335 7.033999 17 O 3.953389 3.214719 3.214470 4.447775 5.358751 18 H 2.715015 1.084003 3.887481 5.556036 5.915119 19 H 4.616547 3.887470 1.084006 2.486198 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561212 3.696812 0.000000 14 H 6.025682 4.960219 2.184576 0.000000 15 S 5.687943 4.401790 2.479228 2.479237 0.000000 16 O 7.034084 5.512633 2.737333 2.737334 1.425717 17 O 5.358792 4.448022 3.677904 3.678004 1.423931 18 H 4.779102 2.486133 1.796575 3.741740 2.969388 19 H 5.915124 5.556027 3.741614 1.796592 2.968792 16 17 18 19 16 O 0.000000 17 O 2.567560 0.000000 18 H 3.575836 3.605097 0.000000 19 H 3.575252 3.604640 4.931134 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 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053241 0.7010742 0.6545927 ********************************************************************** 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 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17282 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 49 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 52 17 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 53 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07068 0.31043 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01752 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24330 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 49 1PX 0.00000 -0.02793 0.00615 0.00023 -0.26850 50 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 51 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 52 17 O 1S -0.00003 -0.06140 -0.00520 0.00043 -0.49783 53 1PX -0.00001 -0.01719 -0.00462 -0.00004 0.05770 54 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 55 1PZ -0.00001 -0.02297 -0.00205 0.00025 -0.28198 56 18 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 57 19 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06036 0.03516 2 1PX -0.15949 0.11666 0.15309 -0.21490 -0.01638 3 1PY -0.08589 -0.24196 0.08106 -0.06333 -0.00531 4 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0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80178 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80750 43 1D 0 0.00000 0.00000 0.10738 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04649 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51521 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64441 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63907 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66815 54 1PY 0.00000 0.00000 0.00000 1.63617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46478 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99099 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99096 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00485 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64441 51 1PZ 1.63907 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63617 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948817 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.412649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412634 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.824299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659591 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834117 Mulliken charges: 1 1 C 0.051240 2 C 0.051183 3 C -0.172165 4 C -0.125518 5 C -0.125510 6 C -0.172179 7 C -0.412649 8 C -0.412634 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.175701 14 H 0.175710 15 S 1.340409 16 O -0.672880 17 O -0.643905 18 H 0.165886 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051240 2 C 0.051183 3 C -0.016680 4 C 0.024709 5 C 0.024717 6 C -0.016691 7 C -0.071062 8 C -0.071041 15 S 1.340409 16 O -0.672880 17 O -0.643905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090793187D+02 E-N=-6.035170821264D+02 KE=-3.434119046144D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554953 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521923 -0.533825 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303480 29 O -0.329417 -0.340788 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244152 48 V 0.208172 -0.268417 49 V 0.213878 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077374 54 V 0.292939 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337420 -0.036232 Total kinetic energy from orbitals=-3.434119046144D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RPM6|ZDO|C8H8O2S1|OHC15|29-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6960230767, 0.8389867707,-0.5085481512|C,-0.6330690339,-0.594059211,-0.7797399616| C,-1.7392674905,-1.4255492758,-0.3229297339|C,-2.811563923,-0.88969284 29,0.3085994242|C,-2.8739875919,0.5317050193,0.5776396584|C,-1.8611789 809,1.3497111453,0.2023123691|C,0.4093986225,1.6252676341,-0.728642911 8|C,0.5313132008,-1.149258088,-1.253740686|H,-1.6745972323,-2.49445045 88,-0.5257378887|H,-3.6492452114,-1.505490201,0.6344321422|H,-3.755418 6026,0.9129224514,1.0922627387|H,-1.8904584858,2.4202877855,0.40447946 01|H,1.1035273187,1.4845823785,-1.5517730906|H,1.1975549256,-0.6598580 537,-1.9578605946|S,1.8150468894,0.0453184845,0.337362295|O,3.12034877 72,0.2067469639,-0.2129081307|O,1.4471787724,-0.2260245925,1.685926970 5|H,0.4837165626,2.6204997094,-0.3054959169|H,0.6964345597,-2.22013061 9,-1.2215379923||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD= 5.738e-009|RMSF=4.500e-006|Dipole=-1.2781144,0.0850882,-0.7463839|PG=C 01 [X(C8H8O2S1)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 18:08:12 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6960230767,0.8389867707,-0.5085481512 C,0,-0.6330690339,-0.594059211,-0.7797399616 C,0,-1.7392674905,-1.4255492758,-0.3229297339 C,0,-2.811563923,-0.8896928429,0.3085994242 C,0,-2.8739875919,0.5317050193,0.5776396584 C,0,-1.8611789809,1.3497111453,0.2023123691 C,0,0.4093986225,1.6252676341,-0.7286429118 C,0,0.5313132008,-1.149258088,-1.253740686 H,0,-1.6745972323,-2.4944504588,-0.5257378887 H,0,-3.6492452114,-1.505490201,0.6344321422 H,0,-3.7554186026,0.9129224514,1.0922627387 H,0,-1.8904584858,2.4202877855,0.4044794601 H,0,1.1035273187,1.4845823785,-1.5517730906 H,0,1.1975549256,-0.6598580537,-1.9578605946 S,0,1.8150468894,0.0453184845,0.337362295 O,0,3.1203487772,0.2067469639,-0.2129081307 O,0,1.4471787724,-0.2260245925,1.6859269705 H,0,0.4837165626,2.6204997094,-0.3054959169 H,0,0.6964345597,-2.220130619,-1.2215379923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8136 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1428 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.156 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(13,7,18) 111.7787 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.1523 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 91.362 calculate D2E/DX2 analytically ! ! A24 A(2,8,19) 121.1917 calculate D2E/DX2 analytically ! ! A25 A(14,8,19) 111.7792 calculate D2E/DX2 analytically ! ! A26 A(15,8,19) 113.3187 calculate D2E/DX2 analytically ! ! A27 A(7,13,15) 71.4012 calculate D2E/DX2 analytically ! ! A28 A(8,15,13) 67.9914 calculate D2E/DX2 analytically ! ! A29 A(8,15,16) 107.1058 calculate D2E/DX2 analytically ! ! A30 A(8,15,17) 113.5906 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 52.2812 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 84.4293 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 139.3001 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 84.429 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 139.3085 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7342 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7347 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.45 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5309 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0136 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9672 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8255 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -163.9601 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -153.7995 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) 5.4149 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.537 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 171.0153 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -9.9701 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -36.8434 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 45.4498 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,19) 163.9566 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 153.778 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -123.9288 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -5.422 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4886 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5392 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1713 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0031 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7164 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.7245 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.005 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4851 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5379 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.8064 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1706 calculate D2E/DX2 analytically ! ! D35 D(1,7,13,15) -86.7646 calculate D2E/DX2 analytically ! ! D36 D(18,7,13,15) 112.3163 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,13) -77.1609 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,16) -153.6315 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,17) 58.5466 calculate D2E/DX2 analytically ! ! D40 D(19,8,15,13) 157.7831 calculate D2E/DX2 analytically ! ! D41 D(19,8,15,16) 81.3124 calculate D2E/DX2 analytically ! ! D42 D(19,8,15,17) -66.5094 calculate D2E/DX2 analytically ! ! D43 D(7,13,15,8) 97.1026 calculate D2E/DX2 analytically ! ! D44 D(7,13,15,14) 120.8354 calculate D2E/DX2 analytically ! ! D45 D(7,13,15,16) -151.9086 calculate D2E/DX2 analytically ! ! D46 D(7,13,15,17) -3.9682 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 -0.696023 0.838987 -0.508548 2 6 0 -0.633069 -0.594059 -0.779740 3 6 0 -1.739267 -1.425549 -0.322930 4 6 0 -2.811564 -0.889693 0.308599 5 6 0 -2.873988 0.531705 0.577640 6 6 0 -1.861179 1.349711 0.202312 7 6 0 0.409399 1.625268 -0.728643 8 6 0 0.531313 -1.149258 -1.253741 9 1 0 -1.674597 -2.494450 -0.525738 10 1 0 -3.649245 -1.505490 0.634432 11 1 0 -3.755419 0.912922 1.092263 12 1 0 -1.890458 2.420288 0.404479 13 1 0 1.103527 1.484582 -1.551773 14 1 0 1.197555 -0.659858 -1.957861 15 16 0 1.815047 0.045318 0.337362 16 8 0 3.120349 0.206747 -0.212908 17 8 0 1.447179 -0.226025 1.685927 18 1 0 0.483717 2.620500 -0.305496 19 1 0 0.696435 -2.220131 -1.221538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453105 1.354914 0.000000 5 C 2.453111 2.851586 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699037 8 C 2.452506 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.177956 2.816479 4.249753 4.942278 4.611182 14 H 2.816501 2.177954 3.447348 4.611149 4.942271 15 S 2.766034 2.765862 3.902895 4.720233 4.720312 16 O 3.879668 3.879528 5.127608 6.054894 6.054968 17 O 3.247042 3.246905 3.953202 4.524862 4.524924 18 H 2.146347 3.435914 4.616544 4.853601 4.051811 19 H 3.435912 2.146363 2.715051 4.051844 4.853612 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600996 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 3.447389 1.085887 2.711709 4.960184 6.025685 14 H 4.249773 2.711820 1.085898 3.696750 5.561164 15 S 3.903116 2.368217 2.367825 4.401475 5.687860 16 O 5.127806 3.102811 3.102449 5.512335 7.033999 17 O 3.953389 3.214719 3.214470 4.447775 5.358751 18 H 2.715015 1.084003 3.887481 5.556036 5.915119 19 H 4.616547 3.887470 1.084006 2.486198 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561212 3.696812 0.000000 14 H 6.025682 4.960219 2.184576 0.000000 15 S 5.687943 4.401790 2.479228 2.479237 0.000000 16 O 7.034084 5.512633 2.737333 2.737334 1.425717 17 O 5.358792 4.448022 3.677904 3.678004 1.423931 18 H 4.779102 2.486133 1.796575 3.741740 2.969388 19 H 5.915124 5.556027 3.741614 1.796592 2.968792 16 17 18 19 16 O 0.000000 17 O 2.567560 0.000000 18 H 3.575836 3.605097 0.000000 19 H 3.575252 3.604640 4.931134 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 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053241 0.7010742 0.6545927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240029245004 1.379602812201 -1.219159802963 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 -1.239780631533 -1.379092478606 -1.219463581284 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 -3.404566652648 -2.671349239967 -0.111429991439 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 -5.391138834464 -1.368513115694 0.843492586494 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 -5.391350847803 1.367775862763 0.843892335214 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 -3.405036743609 2.671201617350 -0.110753159154 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 C7 Shell 7 SP 6 bf 25 - 28 0.916461330693 2.671106214344 -1.871854641480 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 C8 Shell 8 SP 6 bf 29 - 32 0.916997985579 -2.670031324217 -1.872520493391 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 H9 Shell 9 S 6 bf 33 - 33 -3.370936242231 -4.730670674323 -0.112137460346 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 34 - 34 -7.029014737944 -2.328430708066 1.640406728873 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 H11 Shell 11 S 6 bf 35 - 35 -7.029307954409 2.327204533004 1.641230450038 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 H12 Shell 12 S 6 bf 36 - 36 -3.371707001815 4.730528091152 -0.110825555520 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 37 - 37 2.225198115722 2.064880405934 -3.331484875549 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 H14 Shell 14 S 6 bf 38 - 38 2.225237226461 -2.063370149570 -3.332446413902 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 S15 Shell 15 SPD 6 bf 39 - 47 3.422060119735 -0.000153086527 0.700012293995 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 O16 Shell 16 SP 6 bf 48 - 51 5.906834981830 0.000096944732 -0.341471840588 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 O17 Shell 17 SP 6 bf 52 - 55 2.687532319928 -0.000463721323 3.288658851806 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 H18 Shell 18 S 6 bf 56 - 56 1.136162029128 4.659766486493 -1.432321244109 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 H19 Shell 19 S 6 bf 57 - 57 1.137130068009 -4.658726476491 -1.433333935127 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 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 337.7090793187 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHELETROPICTST_PM6_Jmol.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) = 0.400174426488E-02 A.U. after 2 cycles NFock= 1 Conv=0.66D-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=5.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-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=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-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=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.79D-09 Max=4.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17282 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 49 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 52 17 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 53 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07068 0.31043 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01752 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24330 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 49 1PX 0.00000 -0.02793 0.00615 0.00023 -0.26850 50 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 51 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 52 17 O 1S -0.00003 -0.06140 -0.00520 0.00043 -0.49783 53 1PX -0.00001 -0.01719 -0.00462 -0.00004 0.05770 54 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 55 1PZ -0.00001 -0.02297 -0.00205 0.00025 -0.28198 56 18 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 57 19 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06036 0.03516 2 1PX -0.15949 0.11666 0.15309 -0.21490 -0.01638 3 1PY -0.08589 -0.24196 0.08106 -0.06333 -0.00531 4 1PZ 0.04432 -0.09973 -0.06034 -0.19787 0.06037 5 2 C 1S -0.09119 -0.03617 -0.20625 0.06026 -0.03543 6 1PX -0.15952 0.11666 -0.15309 -0.21488 0.01728 7 1PY 0.08586 0.24199 0.08107 0.06331 -0.00572 8 1PZ 0.04434 -0.09971 0.06032 -0.19816 -0.05964 9 3 C 1S -0.01672 0.07895 0.18145 0.00931 -0.01527 10 1PX -0.04767 -0.24749 0.02731 0.03374 -0.01271 11 1PY 0.28503 -0.10198 -0.21384 -0.04478 -0.11430 12 1PZ 0.00999 0.10537 -0.01300 -0.17780 -0.01079 13 4 C 1S -0.03379 -0.02857 -0.19132 -0.01655 -0.00961 14 1PX 0.29621 0.09767 0.13514 -0.17988 -0.05569 15 1PY 0.14654 -0.28808 0.08706 -0.01956 -0.00547 16 1PZ -0.15052 -0.05456 -0.06541 -0.03367 0.02090 17 5 C 1S -0.03379 -0.02861 0.19131 -0.01651 0.00969 18 1PX 0.29622 0.09766 -0.13512 -0.17968 0.05648 19 1PY -0.14645 0.28809 0.08708 0.01952 -0.00566 20 1PZ -0.15058 -0.05449 0.06544 -0.03371 -0.02082 21 6 C 1S -0.01672 0.07899 -0.18145 0.00936 0.01523 22 1PX -0.04762 -0.24749 -0.02733 0.03378 0.01260 23 1PY -0.28503 0.10193 -0.21384 0.04444 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0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80178 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80750 43 1D 0 0.00000 0.00000 0.10738 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04649 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51521 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64441 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63907 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66815 54 1PY 0.00000 0.00000 0.00000 1.63617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46478 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99099 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99096 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00485 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64441 51 1PZ 1.63907 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63617 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948817 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.412649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412634 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.824299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659591 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834117 Mulliken charges: 1 1 C 0.051240 2 C 0.051183 3 C -0.172165 4 C -0.125518 5 C -0.125510 6 C -0.172179 7 C -0.412649 8 C -0.412634 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.175701 14 H 0.175710 15 S 1.340409 16 O -0.672880 17 O -0.643905 18 H 0.165886 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051240 2 C 0.051183 3 C -0.016680 4 C 0.024709 5 C 0.024717 6 C -0.016691 7 C -0.071062 8 C -0.071041 15 S 1.340409 16 O -0.672880 17 O -0.643905 APT charges: 1 1 C -0.081850 2 C -0.082096 3 C -0.166441 4 C -0.161604 5 C -0.161531 6 C -0.166482 7 C -0.264740 8 C -0.264654 9 H 0.179000 10 H 0.190468 11 H 0.190460 12 H 0.179012 13 H 0.123249 14 H 0.123270 15 S 1.671601 16 O -0.955850 17 O -0.792434 18 H 0.220281 19 H 0.220279 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081850 2 C -0.082096 3 C 0.012560 4 C 0.028864 5 C 0.028930 6 C 0.012529 7 C 0.078790 8 C 0.078895 15 S 1.671601 16 O -0.955850 17 O -0.792434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090793187D+02 E-N=-6.035170821356D+02 KE=-3.434119046220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554953 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521923 -0.533825 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303480 29 O -0.329417 -0.340788 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244152 48 V 0.208172 -0.268417 49 V 0.213878 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077374 54 V 0.292939 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337420 -0.036232 Total kinetic energy from orbitals=-3.434119046220D+01 Exact polarizability: 160.786 -0.008 107.373 -19.755 -0.004 61.762 Approx polarizability: 131.067 0.004 83.334 -27.278 -0.001 56.608 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 --- -486.6365 -1.7262 -1.3347 -0.0181 0.1410 0.8945 Low frequencies --- 2.0536 73.6275 77.7185 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2235189 77.6734449 29.4604007 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 -- -486.6365 73.6275 77.7185 Red. masses -- 5.9706 7.6310 6.2033 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2000 3.4698 1.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 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 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9721 149.9244 165.3676 Red. masses -- 6.5303 10.1529 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9920 16.5031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 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 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6239 241.4304 287.6630 Red. masses -- 5.2894 13.2148 3.8460 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2497 83.8256 24.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -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 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.2153 410.2157 442.5210 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4977 0.5068 0.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2665 486.3356 558.3629 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0984 0.3614 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 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 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2454 729.4551 741.3458 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3483 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -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 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0212 820.6263 859.5391 Red. masses -- 1.2593 5.6162 2.7383 Frc consts -- 0.4905 2.2284 1.1919 IR Inten -- 73.9843 2.3842 6.3429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 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 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3097 944.5291 955.8805 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6590 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 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 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6683 976.2083 985.6472 Red. masses -- 1.6688 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3206 194.9350 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 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 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1497 1049.1451 1103.5194 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3872 2.1936 3.3069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 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 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0161 1193.3610 1223.1941 Red. masses -- 1.3488 1.0583 17.7458 Frc consts -- 1.0786 0.8880 15.6436 IR Inten -- 11.2434 1.5605 220.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 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 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8140 1304.7052 1314.1195 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4127 56.0244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 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 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7711 1381.9468 1449.3364 Red. masses -- 2.0054 1.9510 6.6481 Frc consts -- 2.1686 2.1953 8.2279 IR Inten -- 0.1100 1.9053 28.9094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 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 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.3992 1640.5983 1652.0033 Red. masses -- 7.0143 9.5786 9.8629 Frc consts -- 9.7046 15.1899 15.8590 IR Inten -- 73.3484 3.5670 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 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 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2770 2698.7148 2702.1165 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6942 4.7116 IR Inten -- 0.4873 17.2255 90.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 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 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0359 2748.4197 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4791 53.1425 58.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0076 2761.6551 2770.5810 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7839 IR Inten -- 421.2148 249.4160 21.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.55 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.974822574.251272757.04470 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00003 Z 0.02125 -0.00003 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) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00532 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.96 215.71 237.93 (Kelvin) 327.50 347.36 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.01 1049.52 1066.63 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.48 1587.72 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.27 2204.78 2360.45 2376.86 2488.04 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 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= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 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 29.277 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 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 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 0.188650D-43 -43.724343 -100.679021 Total V=0 0.613817D+17 16.788039 38.655888 Vib (Bot) 0.243576D-57 -57.613366 -132.659679 Vib (Bot) 1 0.279975D+01 0.447120 1.029531 Vib (Bot) 2 0.265079D+01 0.423375 0.974858 Vib (Bot) 3 0.209557D+01 0.321302 0.739826 Vib (Bot) 4 0.135250D+01 0.131139 0.301958 Vib (Bot) 5 0.122047D+01 0.086528 0.199239 Vib (Bot) 6 0.866175D+00 -0.062394 -0.143668 Vib (Bot) 7 0.811633D+00 -0.090641 -0.208708 Vib (Bot) 8 0.665627D+00 -0.176769 -0.407026 Vib (Bot) 9 0.498417D+00 -0.302407 -0.696319 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841134 Vib (Bot) 11 0.389866D+00 -0.409085 -0.941953 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962512 Vib (Bot) 13 0.342018D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554711 -1.277270 Vib (V=0) 0.792530D+03 2.899016 6.675230 Vib (V=0) 1 0.334405D+01 0.524273 1.207182 Vib (V=0) 2 0.319753D+01 0.504815 1.162380 Vib (V=0) 3 0.265439D+01 0.423965 0.976216 Vib (V=0) 4 0.194197D+01 0.288242 0.663701 Vib (V=0) 5 0.181892D+01 0.259814 0.598244 Vib (V=0) 6 0.150013D+01 0.176129 0.405552 Vib (V=0) 7 0.145328D+01 0.162350 0.373825 Vib (V=0) 8 0.133250D+01 0.124668 0.287058 Vib (V=0) 9 0.120599D+01 0.081343 0.187299 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 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 0.904709D+06 5.956509 13.715369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013284 0.000003333 0.000006825 2 6 0.000014314 -0.000008069 -0.000004697 3 6 -0.000003137 -0.000000506 0.000000588 4 6 0.000001254 -0.000003028 -0.000002430 5 6 0.000001588 0.000003801 -0.000000062 6 6 -0.000003811 -0.000000773 0.000003333 7 6 -0.000002189 0.000000056 -0.000009091 8 6 -0.000014077 0.000000816 -0.000005016 9 1 0.000001060 -0.000000438 0.000001764 10 1 0.000000253 -0.000000239 0.000000787 11 1 -0.000000756 0.000000250 -0.000001086 12 1 -0.000000083 0.000000143 -0.000000168 13 1 -0.000003182 0.000002609 -0.000002549 14 1 -0.000001164 -0.000000435 0.000001394 15 16 -0.000003735 0.000007828 0.000010232 16 8 0.000000375 -0.000000893 -0.000001297 17 8 -0.000002229 -0.000002592 -0.000001314 18 1 0.000002238 -0.000002105 0.000002667 19 1 -0.000000003 0.000000244 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014314 RMS 0.000004500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016445 RMS 0.000003070 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 --- -0.06034 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62964 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R16 R18 D9 A27 D17 1 0.48193 0.33385 -0.33155 0.30833 0.27732 D11 D20 D35 R3 R1 1 -0.27288 0.21777 0.20676 -0.12615 0.11917 Angle between quadratic step and forces= 63.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014041 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 -0.00001 0.00000 0.00001 0.00001 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47454 0.00000 0.00000 0.00030 0.00030 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68506 0.00000 0.00000 0.00020 0.00020 4.68526 R19 4.68508 0.00000 0.00000 0.00018 0.00018 4.68526 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A22 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A23 1.59457 -0.00001 0.00000 -0.00016 -0.00016 1.59440 A24 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A25 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A26 1.97778 0.00000 0.00000 0.00010 0.00010 1.97789 A27 1.24619 -0.00001 0.00000 -0.00031 -0.00031 1.24588 A28 1.18667 0.00000 0.00000 -0.00006 -0.00006 1.18662 A29 1.86935 0.00000 0.00000 0.00005 0.00005 1.86940 A30 1.98253 0.00000 0.00000 -0.00012 -0.00012 1.98242 A31 0.91248 0.00000 0.00000 -0.00005 -0.00005 0.91243 A32 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A33 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A34 1.47356 0.00000 0.00000 0.00009 0.00009 1.47366 A35 2.43139 0.00000 0.00000 -0.00014 -0.00014 2.43125 A36 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.96242 0.00000 0.00000 -0.00002 -0.00002 -2.96244 D3 2.96243 0.00000 0.00000 0.00001 0.00001 2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02531 0.00000 0.00000 -0.00004 -0.00004 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98475 0.00000 0.00000 -0.00008 -0.00008 -2.98483 D8 0.17396 0.00000 0.00000 -0.00004 -0.00004 0.17392 D9 0.64273 0.00000 0.00000 0.00018 0.00018 0.64290 D10 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D11 -2.68431 0.00000 0.00000 0.00022 0.00022 -2.68408 D12 0.09451 0.00000 0.00000 0.00012 0.00012 0.09463 D13 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D14 -3.13351 0.00000 0.00000 0.00011 0.00011 -3.13341 D15 2.98478 0.00000 0.00000 0.00005 0.00005 2.98483 D16 -0.17401 0.00000 0.00000 0.00009 0.00009 -0.17392 D17 -0.64304 0.00000 0.00000 0.00014 0.00014 -0.64290 D18 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D19 2.86158 0.00000 0.00000 -0.00001 -0.00001 2.86157 D20 2.68393 0.00000 0.00000 0.00015 0.00015 2.68408 D21 -2.16297 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D22 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D23 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13355 0.00000 0.00000 -0.00007 -0.00007 3.13348 D26 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D27 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D28 -3.13664 0.00000 0.00000 -0.00005 -0.00005 -3.13670 D29 3.13678 0.00000 0.00000 -0.00009 -0.00009 3.13670 D30 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D31 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D32 -3.13353 0.00000 0.00000 0.00004 0.00004 -3.13348 D33 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D35 -1.51433 0.00000 0.00000 -0.00018 -0.00018 -1.51451 D36 1.96029 0.00000 0.00000 -0.00008 -0.00008 1.96021 D37 -1.34671 -0.00001 0.00000 -0.00009 -0.00009 -1.34680 D38 -2.68138 0.00000 0.00000 -0.00014 -0.00014 -2.68151 D39 1.02183 0.00000 0.00000 -0.00008 -0.00008 1.02176 D40 2.75383 0.00000 0.00000 -0.00005 -0.00005 2.75379 D41 1.41917 0.00000 0.00000 -0.00010 -0.00010 1.41907 D42 -1.16081 0.00000 0.00000 -0.00004 -0.00004 -1.16084 D43 1.69476 0.00000 0.00000 0.00015 0.00015 1.69491 D44 2.10897 0.00000 0.00000 0.00013 0.00013 2.10911 D45 -2.65131 0.00000 0.00000 0.00019 0.00019 -2.65112 D46 -0.06926 0.00000 0.00000 0.00039 0.00039 -0.06886 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.510318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,18) 1.084 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.156 -DE/DX = 0.0 ! ! A20 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(13,7,18) 111.7787 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1523 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.362 -DE/DX = 0.0 ! ! A24 A(2,8,19) 121.1917 -DE/DX = 0.0 ! ! A25 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,19) 113.3187 -DE/DX = 0.0 ! ! A27 A(7,13,15) 71.4012 -DE/DX = 0.0 ! ! A28 A(8,15,13) 67.9914 -DE/DX = 0.0 ! ! A29 A(8,15,16) 107.1058 -DE/DX = 0.0 ! ! A30 A(8,15,17) 113.5906 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2812 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.4293 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3001 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.429 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.3085 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7342 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7347 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.45 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5309 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0136 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9672 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8255 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -163.9601 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -153.7995 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) 5.4149 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.537 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0153 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9701 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8434 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.4498 -DE/DX = 0.0 ! ! D19 D(1,2,8,19) 163.9566 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.778 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9288 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.422 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1713 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0031 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7164 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7245 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.005 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4851 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5379 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1706 -DE/DX = 0.0 ! ! D35 D(1,7,13,15) -86.7646 -DE/DX = 0.0 ! ! D36 D(18,7,13,15) 112.3163 -DE/DX = 0.0 ! ! D37 D(2,8,15,13) -77.1609 -DE/DX = 0.0 ! ! D38 D(2,8,15,16) -153.6315 -DE/DX = 0.0 ! ! D39 D(2,8,15,17) 58.5466 -DE/DX = 0.0 ! ! D40 D(19,8,15,13) 157.7831 -DE/DX = 0.0 ! ! D41 D(19,8,15,16) 81.3124 -DE/DX = 0.0 ! ! D42 D(19,8,15,17) -66.5094 -DE/DX = 0.0 ! ! D43 D(7,13,15,8) 97.1026 -DE/DX = 0.0 ! ! D44 D(7,13,15,14) 120.8354 -DE/DX = 0.0 ! ! D45 D(7,13,15,16) -151.9086 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 18:08:16 2018.