Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7024. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.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 -1.16488 -0.84751 -0.29412 C -0.26943 -1.4574 0.52018 C 1.56871 -0.52551 -0.24976 C 1.43438 0.82161 -0.25409 C -0.59447 1.38575 0.51313 C -1.32669 0.58635 -0.2983 H -1.67519 -1.40179 -1.08206 H 0.07959 -1.01841 1.44922 H 2.07817 -1.05157 0.54789 H 1.81484 1.44399 0.54501 H -0.14475 1.04129 1.43781 H -1.94838 1.00773 -1.08885 H -0.6028 2.46302 0.41764 H 1.14753 1.3687 -1.14302 H 1.40933 -1.12042 -1.14091 H -0.04406 -2.51235 0.43506 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.24D+00. Add virtual bond connecting atoms H8 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H8 and H9 Dist= 4.14D+00. Add virtual bond connecting atoms H11 and C4 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3553 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.443 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0821 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3538 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.3124 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2412 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.082 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.3247 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0844 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.1927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5323 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9796 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.7845 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.693 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.0124 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.9406 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 102.205 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.2499 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8591 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 85.9578 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 86.121 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 98.659 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 122.1717 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 121.954 calculate D2E/DX2 analytically ! ! A15 A(8,3,15) 113.1178 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 114.105 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 109.8279 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 122.3526 calculate D2E/DX2 analytically ! ! A19 A(3,4,11) 99.1548 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 122.1287 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 85.4516 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 85.0672 calculate D2E/DX2 analytically ! ! A23 A(10,4,11) 69.3284 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 114.1395 calculate D2E/DX2 analytically ! ! A25 A(11,4,14) 111.7085 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 97.8032 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 103.1477 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 123.2091 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 122.0706 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.2585 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.6184 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 116.7455 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.9707 calculate D2E/DX2 analytically ! ! A34 A(2,8,9) 86.2799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.0931 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 24.8867 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -171.4181 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 108.9861 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -165.034 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -1.3389 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1893 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.5445 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.6652 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0686 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.4524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 175.2731 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -70.1975 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,4) 177.9476 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,9) -59.2316 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,15) 55.2978 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,9) -118.3531 calculate D2E/DX2 analytically ! ! D18 D(16,2,8,9) 76.6753 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.3637 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 97.026 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 25.7606 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -97.1694 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -26.5539 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) 70.8359 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,11) -0.4296 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,14) -123.3596 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -98.334 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.9442 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,11) -72.2096 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,14) 164.8603 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 97.7142 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,10) -164.896 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,11) 123.8386 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,14) 0.9085 calculate D2E/DX2 analytically ! ! D35 D(9,3,8,2) -122.1206 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -51.6779 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -177.2948 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -174.4954 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,13) 59.8876 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) 70.7556 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,13) -54.8613 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 60.0015 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -110.3442 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) -23.8268 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) 165.8275 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,1) 170.9053 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,12) 0.5596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -1.164883 -0.847514 -0.294122 2 6 0 -0.269427 -1.457400 0.520182 3 6 0 1.568714 -0.525506 -0.249764 4 6 0 1.434379 0.821614 -0.254092 5 6 0 -0.594473 1.385752 0.513128 6 6 0 -1.326690 0.586351 -0.298297 7 1 0 -1.675193 -1.401786 -1.082055 8 1 0 0.079590 -1.018406 1.449219 9 1 0 2.078174 -1.051570 0.547891 10 1 0 1.814836 1.443990 0.545011 11 1 0 -0.144748 1.041286 1.437807 12 1 0 -1.948384 1.007734 -1.088847 13 1 0 -0.602796 2.463023 0.417640 14 1 0 1.147528 1.368702 -1.143015 15 1 0 1.409333 -1.120415 -1.140913 16 1 0 -0.044055 -2.512349 0.435055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355320 0.000000 3 C 2.752855 2.200001 0.000000 4 C 3.089297 2.948959 1.353808 0.000000 5 C 2.442232 2.861681 2.985681 2.241232 0.000000 6 C 1.442972 2.442259 3.101926 2.771426 1.354103 7 H 1.090171 2.132237 3.461720 3.911326 3.388648 8 H 2.148757 1.085190 2.312355 2.849982 2.666571 9 H 3.356791 2.382582 1.082842 2.136929 3.617290 10 H 3.851475 3.572511 2.138027 1.081973 2.410224 11 H 2.758227 2.664772 2.870311 2.324741 1.084408 12 H 2.165042 3.388917 3.927450 3.489204 2.131266 13 H 3.432521 3.935907 3.753956 2.701024 1.081527 14 H 3.313529 3.572232 2.136193 1.082485 2.403678 15 H 2.723622 2.385588 1.083266 2.135077 3.609981 16 H 2.135329 1.082107 2.649065 3.711603 3.937543 6 7 8 9 10 6 C 0.000000 7 H 2.165276 0.000000 8 H 2.758021 3.103803 0.000000 9 H 3.871940 4.106962 2.192676 0.000000 10 H 3.363911 4.788119 3.145165 2.509417 0.000000 11 H 2.148956 3.828912 2.071905 3.180154 2.190713 12 H 1.090429 2.424967 3.828799 4.809658 4.125729 13 H 2.135061 4.282040 3.694611 4.422322 2.626708 14 H 2.728988 3.955638 3.682181 3.095639 1.816700 15 H 3.332998 3.097892 2.913315 1.817731 3.095633 16 H 3.432914 2.489093 1.809885 2.578849 4.372663 11 12 13 14 15 11 H 0.000000 12 H 3.104547 0.000000 13 H 1.808835 2.489574 0.000000 14 H 2.904793 3.117355 2.587821 0.000000 15 H 3.706469 3.975675 4.395313 2.502848 0.000000 16 H 3.693775 4.282491 5.006678 4.355770 2.556070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164883 0.847514 -0.294122 2 6 0 0.269426 1.457400 0.520182 3 6 0 -1.568714 0.525505 -0.249764 4 6 0 -1.434378 -0.821615 -0.254092 5 6 0 0.594474 -1.385752 0.513128 6 6 0 1.326690 -0.586351 -0.298297 7 1 0 1.675192 1.401787 -1.082055 8 1 0 -0.079590 1.018406 1.449219 9 1 0 -2.078174 1.051569 0.547891 10 1 0 -1.814835 -1.443991 0.545011 11 1 0 0.144749 -1.041286 1.437807 12 1 0 1.948385 -1.007733 -1.088847 13 1 0 0.602797 -2.463023 0.417640 14 1 0 -1.147527 -1.368703 -1.143015 15 1 0 -1.409333 1.120414 -1.140913 16 1 0 0.044054 2.512349 0.435055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280661 3.7442990 2.3895869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.201309260325 1.601570072547 -0.555810152900 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 0.509142086387 2.754086748096 0.983001396014 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 -2.964440126461 0.993060585622 -0.471985681097 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 -2.710582507624 -1.552627156986 -0.480164415800 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 1.123392663674 -2.618691582340 0.969671267872 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 2.507081516541 -1.108041937787 -0.563699759504 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.165654885275 2.648992832517 -2.044787733963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.150404049130 1.924507987988 2.738626893331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.927180493686 1.987176997943 1.035363817430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.429541461403 -2.728747704173 1.029921406167 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 29 - 29 0.273535256686 -1.967745600481 2.717061338703 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 30 - 30 3.681913308748 -1.904339823918 -2.057622753857 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 31 - 31 1.139121860901 -4.654438735462 0.789225098895 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 32 - 32 -2.168512165470 -2.586473379534 -2.159985439023 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 H15 Shell 15 S 6 bf 33 - 33 -2.663254241571 2.117275818539 -2.156013234692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.083249742601 4.747651231665 0.822134679500 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5037702430 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.107103830635 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.28D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.16D-05 Max=6.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.55D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.39D-08 Max=6.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=8.72D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) Virtual (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 -- -1.05827 -0.95864 -0.93394 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66101 -0.62071 -0.58867 -0.53746 -0.51558 Alpha occ. eigenvalues -- -0.50816 -0.46072 -0.45437 -0.43919 -0.42904 Alpha occ. eigenvalues -- -0.33820 -0.33326 Alpha virt. eigenvalues -- 0.01624 0.03920 0.09162 0.17578 0.19501 Alpha virt. eigenvalues -- 0.20987 0.21571 0.21704 0.21990 0.22143 Alpha virt. eigenvalues -- 0.22891 0.23592 0.23741 0.23859 0.24646 Alpha virt. eigenvalues -- 0.24661 0.24897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05827 -0.95864 -0.93394 -0.80528 -0.75249 1 1 C 1S 0.42045 -0.27791 0.31225 -0.28295 -0.16786 2 1PX -0.08137 -0.02141 -0.10445 -0.16912 -0.00384 3 1PY -0.06619 0.06328 0.19532 0.18445 -0.11178 4 1PZ 0.06441 -0.01384 0.07212 0.18438 -0.01138 5 2 C 1S 0.35567 -0.08545 0.47371 0.35923 -0.03394 6 1PX 0.05094 -0.11001 0.06350 -0.08186 -0.15455 7 1PY -0.09462 0.03017 0.00816 0.07796 0.01006 8 1PZ -0.06274 0.03855 -0.06833 0.12389 0.05816 9 3 C 1S 0.27658 0.51859 0.07388 -0.10817 0.40998 10 1PX 0.05009 -0.01841 0.02271 0.03662 -0.05397 11 1PY -0.05947 -0.15266 0.08558 0.08577 0.28517 12 1PZ 0.01219 -0.00222 0.00983 0.05694 0.00142 13 4 C 1S 0.27285 0.50892 -0.12682 -0.12153 -0.40920 14 1PX 0.03588 -0.05016 -0.03124 0.05109 -0.00900 15 1PY 0.07055 0.15275 0.06256 -0.06766 0.29081 16 1PZ 0.01212 -0.00178 -0.00784 0.05501 -0.00227 17 5 C 1S 0.34870 -0.13182 -0.46675 0.36309 0.02310 18 1PX 0.02947 -0.10172 -0.05431 -0.06018 0.14736 19 1PY 0.10443 -0.05452 -0.00433 -0.09397 0.04115 20 1PZ -0.06156 0.04567 0.06589 0.12081 -0.06546 21 6 C 1S 0.41791 -0.30541 -0.29145 -0.27723 0.17502 22 1PX -0.09254 -0.00040 0.05938 -0.12357 0.03476 23 1PY 0.04806 -0.04650 0.21821 -0.22243 -0.10355 24 1PZ 0.06414 -0.02075 -0.07037 0.18396 0.00085 25 7 H 1S 0.13991 -0.11196 0.14133 -0.19639 -0.10614 26 8 H 1S 0.16492 -0.00183 0.17059 0.23391 0.04465 27 9 H 1S 0.11466 0.21017 0.06016 -0.00353 0.29353 28 10 H 1S 0.11265 0.20306 -0.08130 -0.01270 -0.29417 29 11 H 1S 0.16218 -0.01873 -0.17141 0.23409 -0.05593 30 12 H 1S 0.13886 -0.12412 -0.13231 -0.19329 0.11455 31 13 H 1S 0.11945 -0.03583 -0.21934 0.21582 -0.01508 32 14 H 1S 0.11770 0.19008 -0.08383 -0.05366 -0.27638 33 15 H 1S 0.11964 0.19727 0.06370 -0.04581 0.27653 34 16 H 1S 0.12294 -0.01398 0.22148 0.21454 0.01242 6 7 8 9 10 O O O O O Eigenvalues -- -0.66101 -0.62071 -0.58867 -0.53746 -0.51558 1 1 C 1S 0.27917 -0.00673 0.02627 -0.01773 -0.00755 2 1PX 0.05202 0.09012 0.19626 0.18961 0.12007 3 1PY 0.16602 0.31731 -0.01527 -0.26180 0.01467 4 1PZ -0.12265 -0.22812 -0.14488 -0.19083 -0.03104 5 2 C 1S -0.24263 0.06363 -0.01013 -0.00379 0.04094 6 1PX 0.16979 -0.01192 -0.09191 -0.26148 -0.00568 7 1PY -0.09948 0.35563 0.08962 0.02438 0.00107 8 1PZ -0.25533 -0.14969 0.14659 0.28775 0.17539 9 3 C 1S 0.14521 0.01137 -0.00411 -0.02441 0.01204 10 1PX -0.03301 -0.01002 -0.19186 0.10207 0.14155 11 1PY 0.09441 0.06733 0.02313 0.22337 -0.54519 12 1PZ -0.04681 -0.13266 0.43857 -0.20649 -0.04199 13 4 C 1S -0.14300 0.02063 -0.00450 -0.02429 0.00910 14 1PX 0.01145 0.00245 -0.18196 0.14580 0.02741 15 1PY 0.10167 -0.07311 -0.06288 -0.19736 0.56267 16 1PZ 0.03507 -0.13326 0.43744 -0.21012 -0.04966 17 5 C 1S 0.24370 0.05926 -0.00586 -0.00360 0.02789 18 1PX -0.14489 0.06795 -0.07129 -0.25062 -0.01061 19 1PY -0.14240 -0.34434 -0.11115 -0.07502 -0.12242 20 1PZ 0.24914 -0.15562 0.14700 0.28976 0.15054 21 6 C 1S -0.27876 -0.00255 0.02083 -0.01480 -0.02067 22 1PX -0.08726 0.15965 0.18404 0.12502 0.15683 23 1PY 0.14519 -0.28974 0.06201 0.29762 0.01381 24 1PZ 0.11906 -0.23229 -0.14175 -0.18789 -0.08458 25 7 H 1S 0.25696 0.23726 0.14182 0.06238 0.06179 26 8 H 1S -0.24535 -0.15084 0.09862 0.22960 0.12962 27 9 H 1S 0.07474 -0.03143 0.28262 -0.05793 -0.25650 28 10 H 1S -0.08000 -0.02548 0.28128 -0.05883 -0.26310 29 11 H 1S 0.24158 -0.15368 0.10105 0.23389 0.08568 30 12 H 1S -0.25341 0.24141 0.13578 0.06325 0.09772 31 13 H 1S 0.19580 0.26107 0.06377 0.03943 0.08920 32 14 H 1S -0.11843 0.11315 -0.24559 0.20186 -0.17199 33 15 H 1S 0.12492 0.10754 -0.24606 0.19964 -0.17827 34 16 H 1S -0.19098 0.26595 0.06024 0.04557 0.00725 11 12 13 14 15 O O O O O Eigenvalues -- -0.50816 -0.46072 -0.45437 -0.43919 -0.42904 1 1 C 1S -0.05639 0.07675 0.02047 -0.05039 -0.02075 2 1PX 0.17315 0.24620 0.30735 -0.04857 -0.10957 3 1PY 0.03441 0.04954 0.15457 0.41664 0.00368 4 1PZ -0.22861 -0.20633 0.29085 -0.16801 0.12516 5 2 C 1S -0.04651 -0.04226 0.00101 -0.00686 0.00074 6 1PX -0.12978 -0.11003 0.31234 -0.01260 0.10262 7 1PY 0.47737 -0.07878 0.01628 -0.32926 0.08054 8 1PZ -0.05825 0.31741 0.23562 0.06144 -0.19655 9 3 C 1S -0.01216 -0.00461 0.02121 -0.00498 0.00432 10 1PX 0.01078 -0.10034 -0.30583 0.14030 -0.16967 11 1PY -0.06965 -0.01193 0.02961 0.07412 -0.01517 12 1PZ -0.03732 0.23202 -0.19281 0.02679 0.39788 13 4 C 1S 0.01489 0.00591 0.02095 -0.00768 -0.00429 14 1PX 0.00621 0.08241 -0.29396 0.14778 0.16748 15 1PY 0.06928 -0.00112 -0.08781 -0.04451 0.02217 16 1PZ 0.02812 -0.24739 -0.17349 0.03472 -0.39766 17 5 C 1S 0.05467 0.04184 -0.00052 -0.00656 -0.00092 18 1PX 0.02509 0.14306 0.29236 -0.07728 -0.11748 19 1PY 0.48146 -0.04790 0.05161 0.31529 0.06356 20 1PZ 0.09978 -0.30530 0.24797 0.06047 0.19757 21 6 C 1S 0.05340 -0.07481 0.02321 -0.05090 0.02031 22 1PX -0.14080 -0.23311 0.34785 0.04382 0.10771 23 1PY -0.00764 -0.01171 -0.08226 -0.41650 0.01537 24 1PZ 0.22170 0.22383 0.27170 -0.16367 -0.12648 25 7 H 1S 0.16271 0.27960 0.02429 0.23224 -0.13555 26 8 H 1S -0.15092 0.23416 0.06634 0.17722 -0.16396 27 9 H 1S -0.05284 0.17742 0.02005 -0.00696 0.30344 28 10 H 1S -0.00938 -0.17580 0.02870 -0.00019 -0.30298 29 11 H 1S 0.17445 -0.23219 0.07509 0.17305 0.16643 30 12 H 1S -0.14486 -0.27944 0.04288 0.22716 0.14161 31 13 H 1S -0.33272 0.08429 -0.05698 -0.27034 -0.06716 32 14 H 1S -0.04283 0.18591 0.07771 0.02177 0.29281 33 15 H 1S -0.00265 -0.17612 0.09483 0.02843 -0.29392 34 16 H 1S 0.34263 -0.08694 -0.05356 -0.27338 0.05957 16 17 18 19 20 O O V V V Eigenvalues -- -0.33820 -0.33326 0.01624 0.03920 0.09162 1 1 C 1S 0.00504 0.00294 -0.00631 0.01482 0.05012 2 1PX 0.13674 0.36912 -0.30065 0.27906 0.33501 3 1PY 0.00335 0.07379 -0.07994 0.02923 0.03720 4 1PZ 0.09033 0.34940 -0.25466 0.21867 0.29834 5 2 C 1S -0.02649 -0.06226 -0.05271 -0.01653 0.03514 6 1PX -0.11905 0.43678 0.45728 -0.04973 -0.33876 7 1PY -0.01766 0.19379 0.16486 -0.00575 -0.11785 8 1PZ -0.13075 0.25090 0.30234 -0.04078 -0.19794 9 3 C 1S 0.03672 0.06470 0.02301 0.04834 -0.04187 10 1PX 0.51948 0.11791 0.08549 0.53654 -0.33378 11 1PY 0.11010 0.07711 0.03156 0.10395 -0.06853 12 1PZ 0.21586 0.02157 0.03909 0.21467 -0.13915 13 4 C 1S 0.06935 -0.00843 0.02810 -0.03946 0.03712 14 1PX 0.41522 0.36658 0.17266 -0.53144 0.33218 15 1PY -0.04437 0.02928 -0.01102 -0.01032 0.00112 16 1PZ 0.13987 0.16695 0.07111 -0.20808 0.13516 17 5 C 1S -0.06143 0.01255 -0.05064 0.01050 -0.03078 18 1PX 0.32131 -0.37318 0.47715 0.11721 0.34261 19 1PY -0.08421 0.04813 -0.06241 -0.00294 -0.03980 20 1PZ 0.13526 -0.25537 0.29960 0.08503 0.19178 21 6 C 1S 0.00455 0.00196 -0.00503 -0.01512 -0.04917 22 1PX 0.38362 -0.11407 -0.27971 -0.31613 -0.33225 23 1PY 0.02357 0.01402 0.01538 -0.03072 -0.03798 24 1PZ 0.33750 -0.13215 -0.23042 -0.25017 -0.29433 25 7 H 1S 0.00511 -0.04216 -0.02328 -0.00912 -0.00395 26 8 H 1S -0.07178 -0.05320 0.01767 -0.05554 -0.01271 27 9 H 1S 0.00159 0.03517 0.04047 -0.03201 -0.00475 28 10 H 1S 0.02810 -0.01727 0.03330 0.03388 0.00285 29 11 H 1S -0.08317 -0.02486 0.00918 0.05410 0.01277 30 12 H 1S -0.03259 0.02905 -0.02389 0.00545 0.00518 31 13 H 1S 0.03317 -0.01779 0.00520 -0.00173 -0.01720 32 14 H 1S 0.05494 -0.04179 0.02810 0.02547 0.00165 33 15 H 1S -0.00517 0.06955 0.03341 -0.02376 -0.00288 34 16 H 1S 0.00202 0.03525 0.00650 -0.00107 0.01768 21 22 23 24 25 V V V V V Eigenvalues -- 0.17578 0.19501 0.20987 0.21571 0.21704 1 1 C 1S -0.21349 0.01962 0.03738 -0.02590 -0.25792 2 1PX -0.08424 -0.27105 -0.01556 -0.03307 0.12951 3 1PY 0.57721 -0.00407 0.02336 -0.01085 -0.12930 4 1PZ 0.02650 0.29731 0.01450 0.02401 -0.11761 5 2 C 1S -0.01211 -0.09989 -0.03086 0.05175 0.14128 6 1PX -0.10603 -0.20236 -0.02066 -0.02054 0.17217 7 1PY 0.17693 0.00453 0.05226 0.00454 -0.42041 8 1PZ -0.00264 0.30805 -0.00900 0.04819 0.00114 9 3 C 1S -0.00453 0.00826 -0.02497 -0.09916 0.01556 10 1PX -0.00017 0.00432 0.16844 -0.12034 0.00400 11 1PY 0.00619 0.00636 -0.00500 0.59263 0.03379 12 1PZ -0.00047 -0.00362 -0.40313 -0.00894 -0.05640 13 4 C 1S 0.00519 0.00879 -0.02416 0.10720 0.02058 14 1PX -0.00152 0.00484 0.15880 -0.00249 0.01142 15 1PY 0.00567 -0.00622 0.03687 0.59885 0.00110 16 1PZ 0.00122 -0.00293 -0.39399 0.01081 -0.05368 17 5 C 1S 0.01181 -0.09740 -0.02956 -0.05236 0.12887 18 1PX 0.06215 -0.19370 -0.00580 0.01544 0.06687 19 1PY 0.19221 -0.05186 -0.05369 -0.01863 0.43290 20 1PZ 0.00653 0.30052 -0.01243 -0.04518 0.00960 21 6 C 1S 0.21539 0.01318 0.03456 0.04007 -0.23141 22 1PX -0.04932 -0.26057 -0.00838 0.02989 0.08880 23 1PY 0.58033 -0.05940 -0.02491 -0.01154 0.16057 24 1PZ -0.02096 0.29623 0.01232 -0.01951 -0.11163 25 7 H 1S -0.08003 0.35458 -0.01990 0.06096 0.11371 26 8 H 1S 0.08571 -0.25721 0.03949 -0.07905 -0.22785 27 9 H 1S -0.00421 0.00114 0.41666 -0.24137 0.03116 28 10 H 1S 0.00266 0.00056 0.40705 0.23361 0.04345 29 11 H 1S -0.08687 -0.25217 0.04116 0.08645 -0.22199 30 12 H 1S 0.08110 0.35595 -0.01947 -0.06835 0.10237 31 13 H 1S 0.23927 0.06789 -0.03155 0.01370 0.31870 32 14 H 1S -0.00025 -0.01416 -0.36374 0.22101 -0.06745 33 15 H 1S 0.00033 -0.01346 -0.36859 -0.22876 -0.08183 34 16 H 1S -0.24174 0.07131 -0.03212 -0.03955 0.32134 26 27 28 29 30 V V V V V Eigenvalues -- 0.21990 0.22143 0.22891 0.23592 0.23741 1 1 C 1S 0.32713 0.34220 -0.01296 0.07937 0.04887 2 1PX -0.24286 0.12179 0.08582 -0.04698 0.03279 3 1PY 0.07097 -0.02145 -0.04294 -0.27212 -0.01260 4 1PZ 0.19152 -0.16845 -0.10644 0.11575 -0.05056 5 2 C 1S -0.19294 -0.14328 0.42780 0.19181 0.05004 6 1PX -0.25613 0.00631 -0.06532 -0.06901 -0.00336 7 1PY 0.04835 0.14890 0.10830 0.36084 0.04095 8 1PZ 0.34788 -0.11548 0.13250 -0.03356 0.01405 9 3 C 1S 0.00532 -0.07091 0.09392 -0.03998 0.51683 10 1PX 0.01862 -0.00016 -0.01455 0.01401 -0.07937 11 1PY -0.02314 0.11869 0.05001 -0.03076 -0.14854 12 1PZ -0.00151 -0.01622 -0.01869 -0.01640 0.07832 13 4 C 1S -0.00528 0.07062 0.07866 0.03114 -0.50047 14 1PX -0.01405 -0.02251 0.00244 -0.00766 0.10375 15 1PY -0.02649 0.11644 -0.07042 -0.02641 -0.14225 16 1PZ 0.00298 0.01617 -0.01462 0.01777 -0.08540 17 5 C 1S 0.19883 0.13815 0.40934 -0.20971 -0.06878 18 1PX 0.24252 -0.03534 -0.04490 0.00396 0.00279 19 1PY 0.12652 0.15502 -0.09331 0.37406 0.04186 20 1PZ -0.34777 0.10742 0.12995 0.01176 -0.02380 21 6 C 1S -0.33272 -0.35358 -0.03170 -0.10459 -0.05353 22 1PX 0.22899 -0.11500 0.07269 0.09691 -0.03554 23 1PY 0.12838 -0.04197 0.04258 -0.23768 -0.01763 24 1PZ -0.20282 0.17004 -0.09994 -0.10432 0.05718 25 7 H 1S -0.05027 -0.41569 -0.06724 0.15513 -0.06885 26 8 H 1S -0.21555 0.28533 -0.33875 -0.00111 -0.02482 27 9 H 1S 0.01359 0.00074 -0.05821 0.06063 -0.37606 28 10 H 1S -0.01563 0.00062 -0.05773 -0.05387 0.36261 29 11 H 1S 0.20780 -0.27905 -0.33574 0.03142 0.04582 30 12 H 1S 0.04294 0.42708 -0.05613 -0.12118 0.07955 31 13 H 1S -0.07520 0.05302 -0.34724 0.45897 0.06404 32 14 H 1S -0.00576 0.01959 -0.09322 -0.02331 0.20296 33 15 H 1S 0.00756 -0.02034 -0.09615 0.03281 -0.22313 34 16 H 1S 0.08946 -0.03932 -0.38189 -0.44246 -0.05027 31 32 33 34 V V V V Eigenvalues -- 0.23859 0.24646 0.24661 0.24897 1 1 C 1S -0.31161 0.01271 -0.00023 0.03388 2 1PX -0.02514 0.02286 0.03526 0.18242 3 1PY -0.24010 0.00155 0.01425 0.06723 4 1PZ 0.11264 -0.01767 -0.03331 -0.25587 5 2 C 1S 0.09933 0.05790 0.08328 0.31637 6 1PX 0.13164 -0.02465 -0.02280 -0.02345 7 1PY 0.13759 -0.01030 -0.02653 -0.10956 8 1PZ -0.23739 0.03375 0.04245 0.15598 9 3 C 1S -0.03655 -0.30291 -0.21435 -0.06411 10 1PX 0.00334 -0.10038 0.14613 -0.00099 11 1PY -0.02342 -0.15981 -0.22627 -0.00403 12 1PZ 0.00069 0.38401 -0.23253 -0.01301 13 4 C 1S -0.03206 -0.12352 -0.37070 0.09150 14 1PX -0.00249 0.13596 -0.09677 0.00107 15 1PY 0.02672 0.20144 0.20795 -0.02564 16 1PZ -0.00191 -0.34702 0.29568 0.01121 17 5 C 1S 0.11616 0.04582 0.05392 -0.33394 18 1PX 0.16377 -0.01714 -0.02940 0.05514 19 1PY -0.13084 0.01493 0.00423 -0.10306 20 1PZ -0.24605 0.02374 0.03383 -0.16368 21 6 C 1S -0.30256 -0.00655 0.00771 -0.03279 22 1PX -0.07976 0.01792 0.01657 -0.19766 23 1PY 0.24857 -0.00604 0.00301 0.02200 24 1PZ 0.11358 -0.01283 -0.00581 0.26072 25 7 H 1S 0.37824 -0.03058 -0.03743 -0.25440 26 8 H 1S 0.17624 -0.07424 -0.10838 -0.38493 27 9 H 1S 0.03333 -0.02391 0.42323 0.06508 28 10 H 1S 0.03272 0.42816 0.11779 -0.09255 29 11 H 1S 0.18172 -0.06371 -0.07380 0.40558 30 12 H 1S 0.37893 -0.01208 -0.01811 0.25782 31 13 H 1S -0.21749 -0.01657 -0.03655 0.10839 32 14 H 1S 0.02902 -0.11950 0.56115 -0.06817 33 15 H 1S 0.03190 0.55676 0.05208 0.04081 34 16 H 1S -0.18211 -0.03732 -0.03595 -0.09936 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10257 2 1PX 0.04869 1.00138 3 1PY 0.02935 0.02389 0.99375 4 1PZ -0.03869 -0.00824 -0.02678 1.04537 5 2 C 1S 0.31199 -0.37278 0.20842 0.27557 1.12339 6 1PX 0.35026 0.25246 0.32749 0.68274 -0.03940 7 1PY -0.22969 0.37346 0.00802 -0.06978 0.02596 8 1PZ -0.28512 0.60324 -0.12439 0.10767 0.03678 9 3 C 1S -0.00196 0.02387 0.00595 0.02607 -0.00358 10 1PX -0.00051 -0.01294 -0.00247 -0.00930 0.08219 11 1PY -0.00068 0.02332 0.00723 0.02112 0.01416 12 1PZ 0.00659 -0.00027 0.00709 0.00419 0.02382 13 4 C 1S -0.00442 0.01996 0.00502 0.01403 -0.00390 14 1PX -0.01171 0.17285 0.03191 0.12761 -0.03617 15 1PY -0.00119 0.00096 -0.00181 0.00000 -0.00199 16 1PZ -0.00439 0.06742 0.01357 0.04858 -0.01545 17 5 C 1S -0.00317 -0.00500 0.00872 -0.01378 -0.02747 18 1PX 0.00027 0.00620 0.02307 -0.01186 0.03158 19 1PY -0.01595 -0.01783 0.02107 -0.00274 -0.01912 20 1PZ -0.00842 -0.00851 -0.00061 -0.00657 0.00964 21 6 C 1S 0.27141 0.06561 -0.47541 0.02881 -0.00313 22 1PX -0.04161 0.26433 0.08570 0.15283 -0.00287 23 1PY 0.47799 0.12293 -0.65074 0.04178 -0.00934 24 1PZ 0.03208 0.15860 -0.01171 0.21760 -0.01370 25 7 H 1S 0.56707 0.36977 0.40726 -0.58467 -0.01125 26 8 H 1S 0.00257 0.02597 -0.00427 -0.00388 0.55314 27 9 H 1S 0.00590 0.03016 0.00882 0.02757 -0.00033 28 10 H 1S 0.00157 -0.00231 -0.00208 -0.00154 0.00405 29 11 H 1S -0.01885 -0.02431 0.02111 -0.01789 0.00348 30 12 H 1S -0.02099 -0.00922 0.02196 -0.00915 0.03883 31 13 H 1S 0.05113 0.01204 -0.07266 0.01025 0.01107 32 14 H 1S 0.00153 -0.00022 0.00095 0.00131 0.00412 33 15 H 1S 0.00165 0.02307 0.00620 0.01601 0.00811 34 16 H 1S -0.01376 0.01538 0.00098 -0.00295 0.55324 6 7 8 9 10 6 1PX 0.99458 7 1PY -0.00070 1.09643 8 1PZ -0.02349 -0.04963 1.06716 9 3 C 1S -0.05693 -0.03360 -0.04348 1.11770 10 1PX -0.23878 -0.11148 -0.13782 -0.01179 1.02404 11 1PY -0.07285 -0.02338 -0.04639 0.06166 -0.00485 12 1PZ -0.10505 -0.04125 -0.06809 -0.00400 -0.03837 13 4 C 1S -0.00615 0.00358 -0.01037 0.31569 0.10215 14 1PX 0.01451 0.01193 -0.01813 0.00772 0.78115 15 1PY 0.01658 0.00953 0.00872 0.50713 0.10204 16 1PZ 0.00626 0.00532 -0.00962 0.02488 0.26650 17 5 C 1S 0.02450 0.02481 0.00818 -0.00396 -0.03446 18 1PX -0.20377 -0.07997 -0.12602 -0.00581 0.02233 19 1PY 0.03066 0.01577 0.01964 -0.00453 -0.01088 20 1PZ -0.11953 -0.04677 -0.11575 -0.01077 -0.01494 21 6 C 1S -0.00322 0.01555 -0.00826 -0.00448 -0.01175 22 1PX 0.00841 0.01458 -0.00759 0.02109 0.16090 23 1PY -0.02626 0.01881 -0.00135 -0.00068 0.00662 24 1PZ -0.01168 0.00002 -0.00563 0.01435 0.11642 25 7 H 1S -0.01630 0.00334 0.01971 0.00084 0.01478 26 8 H 1S -0.27103 -0.36050 0.67176 0.00595 0.02902 27 9 H 1S -0.02969 -0.00334 -0.01701 0.55494 -0.36663 28 10 H 1S -0.01994 -0.01020 -0.01385 -0.00687 -0.01229 29 11 H 1S 0.00227 -0.01518 0.00282 -0.00360 -0.04307 30 12 H 1S 0.05229 -0.02126 -0.02083 0.00256 0.00172 31 13 H 1S -0.00976 -0.00839 -0.00052 0.00710 -0.00061 32 14 H 1S -0.01892 -0.00956 -0.01180 -0.00537 -0.01260 33 15 H 1S -0.01877 -0.00501 -0.01498 0.55507 0.14474 34 16 H 1S -0.15525 0.79568 -0.08803 -0.00382 0.00387 11 12 13 14 15 11 1PY 1.02722 12 1PZ -0.01039 1.11704 13 4 C 1S -0.49698 0.01943 1.11792 14 1PX 0.18319 0.26985 -0.00018 1.02529 15 1PY -0.61267 0.00990 -0.06293 0.00303 1.02875 16 1PZ 0.04056 0.21613 -0.00478 -0.03864 0.00163 17 5 C 1S -0.00513 -0.01473 -0.00570 0.07641 0.00358 18 1PX -0.01420 0.00782 -0.05504 -0.26075 0.01980 19 1PY 0.00323 -0.00429 0.01875 0.05739 0.00421 20 1PZ -0.01232 -0.00914 -0.03975 -0.14112 0.01643 21 6 C 1S -0.00129 -0.00455 -0.00208 -0.00041 0.00080 22 1PX 0.03418 0.06433 0.02345 -0.00741 -0.02583 23 1PY -0.00059 0.00121 -0.00040 -0.00126 0.00181 24 1PZ 0.02501 0.04520 0.02483 -0.00383 -0.02173 25 7 H 1S 0.00030 0.00366 0.00245 0.00169 0.00075 26 8 H 1S 0.00149 0.01801 -0.00358 -0.04717 0.00050 27 9 H 1S 0.37590 0.62002 -0.00671 -0.01102 -0.01766 28 10 H 1S 0.01569 -0.01635 0.55561 -0.27595 -0.44527 29 11 H 1S -0.00985 -0.01482 0.00604 0.02941 0.00390 30 12 H 1S -0.00038 0.00073 0.00062 0.01437 0.00267 31 13 H 1S -0.00947 -0.00060 -0.00353 0.00249 -0.00025 32 14 H 1S 0.01213 0.00580 0.55566 0.23467 -0.38853 33 15 H 1S 0.42946 -0.67438 -0.00527 -0.01163 -0.01430 34 16 H 1S 0.00115 0.00249 0.00764 -0.00513 0.00980 16 17 18 19 20 16 1PZ 1.11815 17 5 C 1S 0.02083 1.12326 18 1PX -0.10710 -0.03255 1.00393 19 1PY 0.01723 -0.03442 -0.02141 1.09170 20 1PZ -0.06799 0.03671 -0.03224 0.04351 1.06895 21 6 C 1S 0.00632 0.31302 0.28809 0.30431 -0.28451 22 1PX 0.00064 -0.31194 0.39726 -0.28849 0.56203 23 1PY -0.00685 -0.28873 -0.24131 -0.13517 0.25555 24 1PZ 0.00354 0.27859 0.64843 0.21947 0.11221 25 7 H 1S 0.00063 0.03901 0.04608 0.03249 -0.02050 26 8 H 1S -0.01572 0.00362 -0.00180 0.01549 0.00266 27 9 H 1S -0.01729 0.00416 -0.02296 0.00585 -0.01436 28 10 H 1S 0.62088 -0.00054 -0.02816 -0.00295 -0.01675 29 11 H 1S 0.01893 0.55349 -0.35154 0.28717 0.66959 30 12 H 1S 0.00346 -0.01127 -0.01522 -0.00701 0.01978 31 13 H 1S 0.00212 0.55372 0.02199 -0.80918 -0.09530 32 14 H 1S -0.67353 0.00817 -0.01962 0.00079 -0.01518 33 15 H 1S 0.00514 0.00403 -0.02141 0.00530 -0.01272 34 16 H 1S -0.00150 0.01119 -0.01198 0.00618 -0.00074 21 22 23 24 25 21 6 C 1S 1.10233 22 1PX 0.05323 1.00926 23 1PY -0.01740 -0.01937 0.98271 24 1PZ -0.03956 -0.01651 0.02412 1.04249 25 7 H 1S -0.02088 -0.00435 -0.02316 -0.00950 0.86282 26 8 H 1S -0.01867 -0.01918 -0.02582 -0.01813 0.08395 27 9 H 1S 0.00161 -0.00289 0.00146 -0.00167 0.00039 28 10 H 1S 0.00519 0.02893 -0.00160 0.02492 0.00106 29 11 H 1S 0.00254 0.02347 0.01007 -0.00448 0.00779 30 12 H 1S 0.56684 0.45186 -0.31076 -0.58650 -0.01333 31 13 H 1S -0.01382 0.01409 0.00231 -0.00378 -0.01301 32 14 H 1S 0.00174 0.02120 -0.00104 0.01428 0.00213 33 15 H 1S 0.00147 -0.00005 -0.00103 0.00118 0.00713 34 16 H 1S 0.05108 -0.00533 0.07324 0.01004 -0.02085 26 27 28 29 30 26 8 H 1S 0.84696 27 9 H 1S 0.01335 0.86150 28 10 H 1S 0.00507 -0.02602 0.86157 29 11 H 1S 0.04687 0.00480 0.01514 0.84673 30 12 H 1S 0.00781 0.00119 0.00038 0.08428 0.86326 31 13 H 1S -0.00103 -0.00121 0.00770 -0.00536 -0.02086 32 14 H 1S 0.00195 0.08439 -0.00992 -0.00276 0.00698 33 15 H 1S -0.00237 -0.01047 0.08442 0.00212 0.00205 34 16 H 1S -0.00590 0.00776 -0.00106 -0.00077 -0.01303 31 32 33 34 31 13 H 1S 0.86121 32 14 H 1S 0.00807 0.85430 33 15 H 1S -0.00143 -0.02572 0.85457 34 16 H 1S 0.00422 -0.00141 0.00775 0.86171 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10257 2 1PX 0.00000 1.00138 3 1PY 0.00000 0.00000 0.99375 4 1PZ 0.00000 0.00000 0.00000 1.04537 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12339 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99458 7 1PY 0.00000 1.09643 8 1PZ 0.00000 0.00000 1.06716 9 3 C 1S 0.00000 0.00000 0.00000 1.11770 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02404 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02722 12 1PZ 0.00000 1.11704 13 4 C 1S 0.00000 0.00000 1.11792 14 1PX 0.00000 0.00000 0.00000 1.02529 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02875 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11815 17 5 C 1S 0.00000 1.12326 18 1PX 0.00000 0.00000 1.00393 19 1PY 0.00000 0.00000 0.00000 1.09170 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06895 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10233 22 1PX 0.00000 1.00926 23 1PY 0.00000 0.00000 0.98271 24 1PZ 0.00000 0.00000 0.00000 1.04249 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86282 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84696 27 9 H 1S 0.00000 0.86150 28 10 H 1S 0.00000 0.00000 0.86157 29 11 H 1S 0.00000 0.00000 0.00000 0.84673 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86326 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86121 32 14 H 1S 0.00000 0.85430 33 15 H 1S 0.00000 0.00000 0.85457 34 16 H 1S 0.00000 0.00000 0.00000 0.86171 Gross orbital populations: 1 1 1 C 1S 1.10257 2 1PX 1.00138 3 1PY 0.99375 4 1PZ 1.04537 5 2 C 1S 1.12339 6 1PX 0.99458 7 1PY 1.09643 8 1PZ 1.06716 9 3 C 1S 1.11770 10 1PX 1.02404 11 1PY 1.02722 12 1PZ 1.11704 13 4 C 1S 1.11792 14 1PX 1.02529 15 1PY 1.02875 16 1PZ 1.11815 17 5 C 1S 1.12326 18 1PX 1.00393 19 1PY 1.09170 20 1PZ 1.06895 21 6 C 1S 1.10233 22 1PX 1.00926 23 1PY 0.98271 24 1PZ 1.04249 25 7 H 1S 0.86282 26 8 H 1S 0.84696 27 9 H 1S 0.86150 28 10 H 1S 0.86157 29 11 H 1S 0.84673 30 12 H 1S 0.86326 31 13 H 1S 0.86121 32 14 H 1S 0.85430 33 15 H 1S 0.85457 34 16 H 1S 0.86171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.286006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.287836 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136796 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862819 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846963 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861566 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863262 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861207 0.000000 0.000000 0.000000 14 H 0.000000 0.854304 0.000000 0.000000 15 H 0.000000 0.000000 0.854574 0.000000 16 H 0.000000 0.000000 0.000000 0.861712 Mulliken charges: 1 1 C -0.143072 2 C -0.281552 3 C -0.286006 4 C -0.290104 5 C -0.287836 6 C -0.136796 7 H 0.137181 8 H 0.153037 9 H 0.138502 10 H 0.138434 11 H 0.153270 12 H 0.136738 13 H 0.138793 14 H 0.145696 15 H 0.145426 16 H 0.138288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005892 2 C 0.009773 3 C -0.002077 4 C -0.005973 5 C 0.004227 6 C -0.000058 APT charges: 1 1 C -0.143072 2 C -0.281552 3 C -0.286006 4 C -0.290104 5 C -0.287836 6 C -0.136796 7 H 0.137181 8 H 0.153037 9 H 0.138502 10 H 0.138434 11 H 0.153270 12 H 0.136738 13 H 0.138793 14 H 0.145696 15 H 0.145426 16 H 0.138288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005892 2 C 0.009773 3 C -0.002077 4 C -0.005973 5 C 0.004227 6 C -0.000058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2878 Y= -0.0030 Z= 0.1274 Tot= 0.3147 N-N= 1.435037702430D+02 E-N=-2.449815206746D+02 KE=-2.102185440332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058268 -1.072865 2 O -0.958637 -0.975113 3 O -0.933936 -0.943604 4 O -0.805276 -0.816359 5 O -0.752494 -0.778708 6 O -0.661009 -0.681814 7 O -0.620710 -0.611955 8 O -0.588668 -0.586030 9 O -0.537464 -0.502577 10 O -0.515575 -0.491207 11 O -0.508156 -0.504811 12 O -0.460717 -0.479326 13 O -0.454366 -0.446478 14 O -0.439195 -0.446937 15 O -0.429043 -0.459920 16 O -0.338203 -0.357332 17 O -0.333262 -0.355892 18 V 0.016237 -0.262961 19 V 0.039201 -0.251790 20 V 0.091620 -0.220016 21 V 0.175783 -0.176427 22 V 0.195011 -0.202300 23 V 0.209868 -0.237616 24 V 0.215707 -0.162903 25 V 0.217042 -0.195963 26 V 0.219900 -0.164698 27 V 0.221429 -0.240680 28 V 0.228915 -0.244698 29 V 0.235917 -0.196394 30 V 0.237409 -0.234136 31 V 0.238595 -0.202855 32 V 0.246459 -0.209181 33 V 0.246610 -0.217950 34 V 0.248968 -0.209236 Total kinetic energy from orbitals=-2.102185440332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.210 -1.697 56.296 -12.864 -1.447 26.157 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 -0.000012844 -0.000000943 -0.000002885 2 6 -0.018840425 -0.009535729 0.007948137 3 6 0.018877845 0.009516948 -0.007880057 4 6 0.018398195 -0.005065994 -0.006920338 5 6 -0.018398164 0.005079604 0.006964663 6 6 -0.000023392 0.000005733 -0.000004415 7 1 0.000002075 -0.000003079 -0.000001874 8 1 -0.000030819 0.000000468 -0.000015059 9 1 0.000034887 0.000010345 -0.000023229 10 1 -0.000018107 -0.000008323 -0.000003852 11 1 -0.000006144 0.000005796 -0.000006975 12 1 0.000003065 -0.000000595 0.000002573 13 1 0.000024891 0.000008951 -0.000008254 14 1 0.000008608 -0.000009747 -0.000018933 15 1 -0.000019079 0.000008746 -0.000010088 16 1 -0.000000593 -0.000012181 -0.000019413 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877845 RMS 0.006196374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016729397 RMS 0.002666467 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01116 0.00167 0.00598 0.00823 0.01052 Eigenvalues --- 0.01145 0.01313 0.01484 0.01554 0.01863 Eigenvalues --- 0.02111 0.02300 0.02541 0.02611 0.03015 Eigenvalues --- 0.03373 0.03898 0.04275 0.04507 0.05392 Eigenvalues --- 0.05828 0.05992 0.06592 0.08038 0.09060 Eigenvalues --- 0.10758 0.10983 0.12109 0.21843 0.22752 Eigenvalues --- 0.25016 0.26106 0.26430 0.27086 0.27247 Eigenvalues --- 0.27356 0.27685 0.27939 0.40304 0.61014 Eigenvalues --- 0.62490 0.70331 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D2 D30 1 0.50736 0.48916 0.24450 -0.22966 0.19190 D32 D45 D5 A34 D17 1 -0.18718 0.18635 -0.17400 0.15482 0.14694 RFO step: Lambda0=1.647631001D-02 Lambda=-4.62350534D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.02733227 RMS(Int)= 0.00150495 Iteration 2 RMS(Cart)= 0.00118594 RMS(Int)= 0.00086477 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00086477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56118 0.00070 0.00000 0.02120 0.02123 2.58242 R2 2.72682 0.00115 0.00000 -0.02850 -0.02828 2.69854 R3 2.06012 0.00000 0.00000 -0.00114 -0.00114 2.05899 R4 4.15740 0.01643 0.00000 -0.14951 -0.14988 4.00752 R5 2.05071 -0.00004 0.00000 0.00008 0.00057 2.05128 R6 2.04489 0.00001 0.00000 0.00158 0.00158 2.04647 R7 2.55833 -0.00113 0.00000 0.02449 0.02427 2.58260 R8 4.36972 0.00403 0.00000 -0.01476 -0.01478 4.35494 R9 2.04627 -0.00127 0.00000 0.00010 0.00024 2.04651 R10 2.04708 0.00001 0.00000 0.00145 0.00145 2.04853 R11 4.23531 0.01673 0.00000 -0.16001 -0.15993 4.07538 R12 2.04463 -0.00001 0.00000 0.00050 0.00050 2.04513 R13 4.39312 0.00341 0.00000 -0.01265 -0.01282 4.38031 R14 2.04560 0.00001 0.00000 0.00094 0.00094 2.04654 R15 2.55888 0.00052 0.00000 0.02033 0.02052 2.57940 R16 2.04923 -0.00068 0.00000 -0.00006 0.00032 2.04955 R17 2.04379 0.00001 0.00000 0.00124 0.00124 2.04503 R18 2.06061 0.00000 0.00000 -0.00109 -0.00109 2.05953 R19 4.14356 0.00216 0.00000 0.06751 0.06736 4.21092 A1 2.12114 0.00017 0.00000 -0.01325 -0.01399 2.10715 A2 2.11149 -0.00009 0.00000 -0.00670 -0.00649 2.10500 A3 2.03827 0.00000 0.00000 0.01569 0.01586 2.05413 A4 1.72252 0.00329 0.00000 0.03657 0.03689 1.75941 A5 2.14697 0.00049 0.00000 -0.00959 -0.01264 2.13433 A6 2.12826 -0.00027 0.00000 -0.01371 -0.01418 2.11409 A7 1.78381 0.00010 0.00000 -0.00930 -0.00950 1.77431 A8 1.97658 0.00022 0.00000 -0.00025 -0.00137 1.97521 A9 1.91740 -0.00059 0.00000 0.00478 0.00461 1.92202 A10 1.50025 -0.00105 0.00000 0.04522 0.04540 1.54564 A11 1.50310 0.00081 0.00000 0.06279 0.06373 1.56682 A12 1.72193 0.00037 0.00000 0.00274 0.00344 1.72537 A13 2.13230 0.00128 0.00000 -0.01029 -0.01133 2.12097 A14 2.12850 -0.00076 0.00000 -0.01734 -0.01964 2.10886 A15 1.97428 -0.00014 0.00000 0.06752 0.06752 2.04180 A16 1.99151 -0.00031 0.00000 -0.00167 -0.00549 1.98602 A17 1.91686 -0.00145 0.00000 -0.00063 -0.00109 1.91577 A18 2.13546 0.00080 0.00000 -0.01099 -0.01245 2.12301 A19 1.73058 -0.00011 0.00000 -0.00559 -0.00440 1.72618 A20 2.13155 -0.00074 0.00000 -0.01615 -0.01833 2.11322 A21 1.49141 0.00020 0.00000 0.04718 0.04783 1.53924 A22 1.48470 0.00107 0.00000 0.06702 0.06805 1.55275 A23 1.21001 0.00038 0.00000 0.04366 0.04337 1.25338 A24 1.99211 0.00001 0.00000 0.00120 -0.00241 1.98970 A25 1.94968 -0.00011 0.00000 0.07320 0.07297 2.02265 A26 1.70699 0.00361 0.00000 0.03729 0.03766 1.74464 A27 1.80027 -0.00057 0.00000 -0.02491 -0.02512 1.77515 A28 2.15040 0.00074 0.00000 -0.00764 -0.00960 2.14081 A29 2.13053 -0.00003 0.00000 -0.01063 -0.01080 2.11973 A30 1.97673 -0.00018 0.00000 -0.00086 -0.00246 1.97427 A31 2.12264 -0.00004 0.00000 -0.01321 -0.01380 2.10885 A32 2.03759 0.00011 0.00000 0.01563 0.01576 2.05335 A33 2.11134 0.00000 0.00000 -0.00654 -0.00645 2.10489 A34 1.50587 0.00545 0.00000 -0.05743 -0.05715 1.44872 D1 -1.06628 0.00153 0.00000 0.03095 0.03044 -1.03584 D2 0.43436 -0.00282 0.00000 0.12625 0.12582 0.56018 D3 -2.99181 -0.00086 0.00000 0.02153 0.02156 -2.97025 D4 1.90217 0.00210 0.00000 0.00272 0.00255 1.90472 D5 -2.88039 -0.00225 0.00000 0.09801 0.09793 -2.78245 D6 -0.02337 -0.00029 0.00000 -0.00671 -0.00632 -0.02969 D7 -0.00330 0.00005 0.00000 -0.00521 -0.00515 -0.00845 D8 2.97656 0.00058 0.00000 -0.03420 -0.03414 2.94243 D9 -2.97867 -0.00050 0.00000 0.02387 0.02396 -2.95471 D10 0.00120 0.00004 0.00000 -0.00511 -0.00502 -0.00383 D11 0.91547 -0.00143 0.00000 -0.00990 -0.00974 0.90573 D12 3.05909 -0.00055 0.00000 -0.00287 -0.00285 3.05624 D13 -1.22518 -0.00084 0.00000 -0.01620 -0.01550 -1.24067 D14 3.10577 -0.00046 0.00000 -0.01418 -0.01448 3.09130 D15 -1.03379 0.00042 0.00000 -0.00714 -0.00759 -1.04138 D16 0.96513 0.00014 0.00000 -0.02048 -0.02023 0.94489 D17 -2.06565 0.00036 0.00000 -0.08074 -0.08036 -2.14601 D18 1.33824 -0.00137 0.00000 0.01765 0.01811 1.35635 D19 -0.00635 -0.00019 0.00000 0.00285 0.00280 -0.00355 D20 1.69342 -0.00057 0.00000 0.05721 0.05687 1.75030 D21 0.44961 -0.00092 0.00000 0.00843 0.00802 0.45763 D22 -1.69593 -0.00024 0.00000 -0.07406 -0.07386 -1.76979 D23 -0.46345 0.00040 0.00000 -0.00384 -0.00343 -0.46689 D24 1.23632 0.00003 0.00000 0.05051 0.05064 1.28696 D25 -0.00750 -0.00032 0.00000 0.00173 0.00179 -0.00571 D26 -2.15303 0.00036 0.00000 -0.08075 -0.08010 -2.23313 D27 -1.71625 0.00096 0.00000 -0.05297 -0.05264 -1.76889 D28 -0.01648 0.00058 0.00000 0.00138 0.00144 -0.01504 D29 -1.26030 0.00023 0.00000 -0.04740 -0.04741 -1.30770 D30 2.87736 0.00091 0.00000 -0.12989 -0.12930 2.74806 D31 1.70544 0.00008 0.00000 0.07753 0.07722 1.78265 D32 -2.87798 -0.00030 0.00000 0.13189 0.13130 -2.74668 D33 2.16139 -0.00065 0.00000 0.08311 0.08245 2.24384 D34 0.01586 0.00003 0.00000 0.00062 0.00056 0.01641 D35 -2.13141 -0.00015 0.00000 -0.01322 -0.01480 -2.14621 D36 -0.90195 0.00171 0.00000 0.00347 0.00335 -0.89860 D37 -3.09438 0.00054 0.00000 0.00895 0.00942 -3.08496 D38 -3.04552 0.00098 0.00000 -0.00248 -0.00187 -3.04739 D39 1.04524 -0.00019 0.00000 0.00299 0.00420 1.04943 D40 1.23492 0.00113 0.00000 0.01105 0.01026 1.24517 D41 -0.95751 -0.00004 0.00000 0.01653 0.01632 -0.94119 D42 1.04722 -0.00136 0.00000 -0.01893 -0.01833 1.02889 D43 -1.92587 -0.00194 0.00000 0.00928 0.00951 -1.91636 D44 -0.41586 0.00317 0.00000 -0.12191 -0.12151 -0.53736 D45 2.89424 0.00260 0.00000 -0.09370 -0.09366 2.80057 D46 2.98286 0.00052 0.00000 -0.02700 -0.02673 2.95613 D47 0.00977 -0.00005 0.00000 0.00121 0.00111 0.01088 Item Value Threshold Converged? Maximum Force 0.016729 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.101221 0.001800 NO RMS Displacement 0.027500 0.001200 NO Predicted change in Energy= 6.218084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182750 -0.843491 -0.288725 2 6 0 -0.242160 -1.438957 0.503858 3 6 0 1.528559 -0.532105 -0.230637 4 6 0 1.392660 0.827760 -0.236849 5 6 0 -0.561218 1.368802 0.498375 6 6 0 -1.339671 0.575856 -0.294319 7 1 0 -1.697893 -1.412941 -1.061714 8 1 0 0.049636 -1.028717 1.465548 9 1 0 2.080626 -1.042413 0.548867 10 1 0 1.819353 1.444512 0.543399 11 1 0 -0.175489 1.039301 1.456991 12 1 0 -1.963460 1.012644 -1.073990 13 1 0 -0.549232 2.444715 0.382657 14 1 0 1.174967 1.363660 -1.152420 15 1 0 1.436107 -1.103845 -1.146988 16 1 0 -0.008127 -2.491275 0.400773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366557 0.000000 3 C 2.729749 2.120686 0.000000 4 C 3.070587 2.891244 1.366653 0.000000 5 C 2.429005 2.825834 2.917546 2.156599 0.000000 6 C 1.428006 2.429216 3.075447 2.744520 1.364960 7 H 1.089568 2.137956 3.446238 3.905465 3.385853 8 H 2.151873 1.085490 2.304535 2.854536 2.656438 9 H 3.375019 2.356821 1.082968 2.142007 3.577128 10 H 3.865231 3.544826 2.142594 1.082237 2.382200 11 H 2.758080 2.656063 2.867260 2.317959 1.084575 12 H 2.161339 3.385680 3.910459 3.463889 2.136694 13 H 3.415318 3.897678 3.681685 2.601783 1.082184 14 H 3.343100 3.550517 2.137436 1.082981 2.395723 15 H 2.768178 2.377850 1.084035 2.135729 3.579177 16 H 2.137835 1.082946 2.568741 3.658519 3.900722 6 7 8 9 10 6 C 0.000000 7 H 2.161604 0.000000 8 H 2.757165 3.096537 0.000000 9 H 3.876621 4.124133 2.228321 0.000000 10 H 3.381681 4.807540 3.177911 2.500618 0.000000 11 H 2.153414 3.830807 2.080253 3.201292 2.231197 12 H 1.089854 2.440111 3.830008 4.817838 4.136681 13 H 2.139095 4.276347 3.687279 4.370794 2.576129 14 H 2.771349 3.996382 3.720698 3.082820 1.815921 15 H 3.354606 3.150360 2.958596 1.815242 3.081949 16 H 3.415180 2.481327 1.810016 2.546375 4.341710 11 12 13 14 15 11 H 0.000000 12 H 3.098938 0.000000 13 H 1.808056 2.484489 0.000000 14 H 2.956005 3.158970 2.549118 0.000000 15 H 3.737783 4.005235 4.344383 2.481291 0.000000 16 H 3.688980 4.275009 4.965594 4.321186 2.531075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208940 0.801190 -0.277189 2 6 0 0.281073 1.429319 0.505113 3 6 0 -1.512071 0.584767 -0.248994 4 6 0 -1.423723 -0.779018 -0.253973 5 6 0 0.501845 -1.387877 0.502598 6 6 0 1.316210 -0.622775 -0.281331 7 1 0 1.752143 1.352140 -1.044355 8 1 0 -0.035445 1.029712 1.463455 9 1 0 -2.054507 1.114208 0.524489 10 1 0 -1.880269 -1.380330 0.521415 11 1 0 0.117344 -1.044912 1.456976 12 1 0 1.932892 -1.081248 -1.054176 13 1 0 0.453536 -2.462736 0.386548 14 1 0 -1.214834 -1.322374 -1.167196 15 1 0 -1.389617 1.152751 -1.164162 16 1 0 0.085111 2.489154 0.399662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057313 3.8300730 2.4343866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9840613961 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000082 0.005645 0.017237 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112573573080 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0054 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 -0.001697790 0.005165123 -0.002958247 2 6 -0.007281748 -0.007429056 0.006368870 3 6 0.010726584 0.000291032 -0.004867365 4 6 0.009348067 0.001930897 -0.003945772 5 6 -0.006762410 0.005645987 0.005446349 6 6 -0.000666940 -0.005282860 -0.002647474 7 1 -0.000277224 0.000121064 0.000060199 8 1 0.000097626 0.000278101 0.000352027 9 1 -0.000217094 -0.000101503 0.000635780 10 1 -0.000517030 0.000136654 0.000535231 11 1 0.000004533 -0.000405362 0.000354455 12 1 -0.000299246 -0.000183627 0.000113113 13 1 -0.000329077 0.000167328 0.000133120 14 1 -0.001100611 0.000359447 0.000147509 15 1 -0.001072449 -0.000558597 0.000123202 16 1 0.000044807 -0.000134628 0.000149004 ------------------------------------------------------------------- Cartesian Forces: Max 0.010726584 RMS 0.003476239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007296049 RMS 0.001447404 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02891 0.00167 0.00601 0.00823 0.01055 Eigenvalues --- 0.01157 0.01324 0.01487 0.01554 0.01863 Eigenvalues --- 0.02110 0.02294 0.02603 0.02630 0.03010 Eigenvalues --- 0.03375 0.03898 0.04287 0.04627 0.05388 Eigenvalues --- 0.05822 0.06065 0.06577 0.08016 0.09088 Eigenvalues --- 0.10751 0.10975 0.12103 0.21818 0.22734 Eigenvalues --- 0.25003 0.26106 0.26428 0.27083 0.27244 Eigenvalues --- 0.27351 0.27684 0.27938 0.40109 0.61004 Eigenvalues --- 0.62478 0.69989 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D2 D45 1 0.52826 0.50368 0.23699 -0.21519 0.19402 D30 D5 D32 A34 D17 1 0.17702 -0.17523 -0.17176 0.16293 0.12804 RFO step: Lambda0=3.056436194D-03 Lambda=-7.74405321D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02087582 RMS(Int)= 0.00089506 Iteration 2 RMS(Cart)= 0.00066604 RMS(Int)= 0.00050294 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00050294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58242 0.00427 0.00000 0.03002 0.03007 2.61249 R2 2.69854 -0.00211 0.00000 -0.04106 -0.04102 2.65752 R3 2.05899 0.00003 0.00000 -0.00025 -0.00025 2.05874 R4 4.00752 0.00725 0.00000 -0.11228 -0.11219 3.89533 R5 2.05128 0.00008 0.00000 0.00087 0.00161 2.05289 R6 2.04647 0.00013 0.00000 0.00030 0.00030 2.04677 R7 2.58260 0.00449 0.00000 0.03405 0.03400 2.61660 R8 4.35494 0.00225 0.00000 0.03380 0.03320 4.38814 R9 2.04651 -0.00005 0.00000 0.00118 0.00113 2.04764 R10 2.04853 0.00028 0.00000 0.00028 0.00028 2.04881 R11 4.07538 0.00730 0.00000 -0.13992 -0.13981 3.93558 R12 2.04513 0.00026 0.00000 0.00118 0.00118 2.04631 R13 4.38031 0.00207 0.00000 0.01876 0.01828 4.39859 R14 2.04654 0.00027 0.00000 0.00057 0.00057 2.04711 R15 2.57940 0.00412 0.00000 0.02987 0.02987 2.60927 R16 2.04955 -0.00011 0.00000 0.00162 0.00241 2.05196 R17 2.04503 0.00015 0.00000 0.00033 0.00033 2.04536 R18 2.05953 0.00002 0.00000 -0.00027 -0.00027 2.05926 R19 4.21092 0.00114 0.00000 0.10542 0.10560 4.31652 A1 2.10715 0.00061 0.00000 -0.00612 -0.00618 2.10097 A2 2.10500 -0.00007 0.00000 -0.00967 -0.00963 2.09536 A3 2.05413 -0.00040 0.00000 0.01584 0.01588 2.07001 A4 1.75941 0.00068 0.00000 -0.00204 -0.00208 1.75733 A5 2.13433 0.00028 0.00000 -0.01293 -0.01413 2.12020 A6 2.11409 0.00020 0.00000 -0.01128 -0.01164 2.10244 A7 1.77431 0.00015 0.00000 0.00230 0.00224 1.77655 A8 1.97521 -0.00003 0.00000 -0.00036 -0.00153 1.97368 A9 1.92202 -0.00053 0.00000 -0.00035 -0.00033 1.92168 A10 1.54564 -0.00054 0.00000 0.03940 0.03932 1.58496 A11 1.56682 0.00004 0.00000 0.03433 0.03496 1.60178 A12 1.72537 -0.00003 0.00000 -0.00156 -0.00103 1.72433 A13 2.12097 0.00068 0.00000 -0.01744 -0.01798 2.10299 A14 2.10886 -0.00011 0.00000 -0.01024 -0.01110 2.09776 A15 2.04180 -0.00035 0.00000 0.03323 0.03287 2.07467 A16 1.98602 -0.00018 0.00000 0.00036 -0.00120 1.98482 A17 1.91577 -0.00068 0.00000 0.00390 0.00378 1.91955 A18 2.12301 0.00048 0.00000 -0.01641 -0.01714 2.10587 A19 1.72618 -0.00013 0.00000 -0.00288 -0.00219 1.72399 A20 2.11322 -0.00013 0.00000 -0.01115 -0.01223 2.10099 A21 1.53924 -0.00006 0.00000 0.03563 0.03566 1.57490 A22 1.55275 0.00007 0.00000 0.03868 0.03947 1.59223 A23 1.25338 0.00002 0.00000 0.03589 0.03622 1.28960 A24 1.98970 -0.00010 0.00000 0.00043 -0.00117 1.98853 A25 2.02265 -0.00037 0.00000 0.04134 0.04091 2.06356 A26 1.74464 0.00079 0.00000 0.00339 0.00334 1.74799 A27 1.77515 0.00014 0.00000 0.00052 0.00051 1.77566 A28 2.14081 0.00016 0.00000 -0.01455 -0.01589 2.12492 A29 2.11973 0.00021 0.00000 -0.01261 -0.01307 2.10666 A30 1.97427 0.00002 0.00000 0.00226 0.00062 1.97489 A31 2.10885 0.00059 0.00000 -0.00664 -0.00676 2.10209 A32 2.05335 -0.00038 0.00000 0.01584 0.01591 2.06927 A33 2.10489 -0.00007 0.00000 -0.00955 -0.00949 2.09540 A34 1.44872 0.00228 0.00000 -0.06273 -0.06259 1.38613 D1 -1.03584 0.00016 0.00000 0.00003 -0.00010 -1.03594 D2 0.56018 -0.00203 0.00000 0.08068 0.08057 0.64075 D3 -2.97025 -0.00060 0.00000 0.00353 0.00359 -2.96665 D4 1.90472 0.00091 0.00000 0.00216 0.00208 1.90680 D5 -2.78245 -0.00128 0.00000 0.08280 0.08275 -2.69970 D6 -0.02969 0.00015 0.00000 0.00565 0.00577 -0.02392 D7 -0.00845 0.00003 0.00000 0.00427 0.00430 -0.00415 D8 2.94243 0.00082 0.00000 0.00128 0.00133 2.94375 D9 -2.95471 -0.00074 0.00000 0.00498 0.00497 -2.94974 D10 -0.00383 0.00006 0.00000 0.00199 0.00200 -0.00183 D11 0.90573 -0.00078 0.00000 0.00310 0.00326 0.90898 D12 3.05624 -0.00038 0.00000 0.00070 0.00064 3.05688 D13 -1.24067 -0.00055 0.00000 -0.00056 -0.00009 -1.24076 D14 3.09130 -0.00024 0.00000 -0.00910 -0.00937 3.08192 D15 -1.04138 0.00016 0.00000 -0.01150 -0.01199 -1.05337 D16 0.94489 -0.00001 0.00000 -0.01276 -0.01272 0.93218 D17 -2.14601 0.00093 0.00000 -0.03522 -0.03524 -2.18126 D18 1.35635 -0.00044 0.00000 0.03834 0.03837 1.39472 D19 -0.00355 -0.00009 0.00000 0.00329 0.00334 -0.00022 D20 1.75030 -0.00041 0.00000 0.04333 0.04272 1.79302 D21 0.45763 -0.00035 0.00000 0.00268 0.00171 0.45934 D22 -1.76979 0.00034 0.00000 -0.04289 -0.04315 -1.81294 D23 -0.46689 0.00011 0.00000 0.00499 0.00595 -0.46093 D24 1.28696 -0.00020 0.00000 0.04503 0.04534 1.33230 D25 -0.00571 -0.00015 0.00000 0.00438 0.00432 -0.00138 D26 -2.23313 0.00055 0.00000 -0.04119 -0.04053 -2.27366 D27 -1.76889 0.00063 0.00000 -0.03800 -0.03734 -1.80623 D28 -0.01504 0.00031 0.00000 0.00204 0.00204 -0.01299 D29 -1.30770 0.00037 0.00000 -0.03861 -0.03897 -1.34668 D30 2.74806 0.00106 0.00000 -0.08417 -0.08382 2.66424 D31 1.78265 -0.00047 0.00000 0.04145 0.04179 1.82444 D32 -2.74668 -0.00078 0.00000 0.08149 0.08117 -2.66551 D33 2.24384 -0.00072 0.00000 0.04084 0.04016 2.28399 D34 0.01641 -0.00003 0.00000 -0.00473 -0.00470 0.01172 D35 -2.14621 -0.00015 0.00000 -0.01504 -0.01535 -2.16156 D36 -0.89860 0.00090 0.00000 -0.00928 -0.00947 -0.90806 D37 -3.08496 0.00033 0.00000 0.00292 0.00325 -3.08170 D38 -3.04739 0.00054 0.00000 -0.00686 -0.00674 -3.05413 D39 1.04943 -0.00003 0.00000 0.00534 0.00598 1.05542 D40 1.24517 0.00065 0.00000 -0.00444 -0.00485 1.24033 D41 -0.94119 0.00007 0.00000 0.00776 0.00787 -0.93332 D42 1.02889 -0.00013 0.00000 0.00162 0.00178 1.03067 D43 -1.91636 -0.00092 0.00000 0.00192 0.00202 -1.91434 D44 -0.53736 0.00208 0.00000 -0.08783 -0.08766 -0.62502 D45 2.80057 0.00129 0.00000 -0.08752 -0.08742 2.71315 D46 2.95613 0.00070 0.00000 -0.00054 -0.00062 2.95551 D47 0.01088 -0.00009 0.00000 -0.00023 -0.00038 0.01050 Item Value Threshold Converged? Maximum Force 0.007296 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.077227 0.001800 NO RMS Displacement 0.020866 0.001200 NO Predicted change in Energy= 1.277019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175629 -0.832031 -0.296111 2 6 0 -0.218592 -1.428203 0.503818 3 6 0 1.494283 -0.542670 -0.224830 4 6 0 1.351793 0.834604 -0.232405 5 6 0 -0.527245 1.359709 0.496140 6 6 0 -1.327890 0.565995 -0.301045 7 1 0 -1.688550 -1.415233 -1.060088 8 1 0 0.013965 -1.043402 1.492751 9 1 0 2.089307 -1.029684 0.538633 10 1 0 1.822299 1.442584 0.530204 11 1 0 -0.207678 1.039787 1.483355 12 1 0 -1.952668 1.019290 -1.070234 13 1 0 -0.518269 2.435075 0.373633 14 1 0 1.164715 1.360889 -1.160591 15 1 0 1.430156 -1.102563 -1.151038 16 1 0 0.011908 -2.480640 0.392636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382472 0.000000 3 C 2.686492 2.061319 0.000000 4 C 3.028133 2.851040 1.384646 0.000000 5 C 2.419046 2.804956 2.867998 2.082617 0.000000 6 C 1.406301 2.419746 3.033085 2.693986 1.380767 7 H 1.089438 2.146334 3.404328 3.871758 3.386853 8 H 2.158666 1.086344 2.322102 2.879731 2.657270 9 H 3.375748 2.342312 1.083564 2.148021 3.543634 10 H 3.852823 3.522407 2.149163 1.082861 2.351252 11 H 2.758102 2.655294 2.884221 2.327634 1.085848 12 H 2.151847 3.387460 3.877614 3.414019 2.145050 13 H 3.399214 3.877070 3.643554 2.534939 1.082359 14 H 3.321662 3.530274 2.146579 1.083283 2.368014 15 H 2.755758 2.358592 1.084184 2.145378 3.550689 16 H 2.145351 1.083104 2.516829 3.629987 3.879391 6 7 8 9 10 6 C 0.000000 7 H 2.152089 0.000000 8 H 2.758339 3.090923 0.000000 9 H 3.863740 4.120287 2.284201 0.000000 10 H 3.373882 4.798147 3.221288 2.486658 0.000000 11 H 2.159499 3.832650 2.094968 3.232855 2.278497 12 H 1.089714 2.448829 3.832914 4.808774 4.122009 13 H 2.145725 4.272000 3.692628 4.339496 2.547118 14 H 2.753863 3.982220 3.760993 3.075235 1.816006 15 H 3.333676 3.135660 2.999786 1.815152 3.075406 16 H 3.399741 2.477309 1.809947 2.538144 4.322976 11 12 13 14 15 11 H 0.000000 12 H 3.092931 0.000000 13 H 1.809635 2.479254 0.000000 14 H 2.996168 3.137345 2.517966 0.000000 15 H 3.769906 3.994032 4.316928 2.477731 0.000000 16 H 3.692058 4.271892 4.944259 4.301026 2.508675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211136 0.777921 -0.276687 2 6 0 0.267748 1.417232 0.505956 3 6 0 -1.469881 0.608217 -0.252446 4 6 0 -1.388973 -0.774056 -0.256906 5 6 0 0.451587 -1.381693 0.504939 6 6 0 1.300830 -0.625516 -0.278325 7 1 0 1.762993 1.336691 -1.031739 8 1 0 0.000834 1.044414 1.490794 9 1 0 -2.055909 1.122261 0.500177 10 1 0 -1.899548 -1.359475 0.497537 11 1 0 0.129288 -1.046607 1.486217 12 1 0 1.918184 -1.107211 -1.036163 13 1 0 0.396722 -2.455733 0.382759 14 1 0 -1.209273 -1.309307 -1.181415 15 1 0 -1.364482 1.163555 -1.177619 16 1 0 0.086508 2.478779 0.390265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4323140 3.9397513 2.4908091 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4456816683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000408 0.003533 0.004918 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111904029710 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0053 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 -0.007279942 0.010259805 -0.006266861 2 6 0.016041993 0.000079186 0.001357102 3 6 -0.008081161 -0.016192125 0.003987738 4 6 -0.011580259 0.014220967 0.004196546 5 6 0.016595154 0.003305501 0.001341166 6 6 -0.005207023 -0.011827339 -0.006344289 7 1 -0.000706839 -0.000138289 0.000503202 8 1 -0.001028165 -0.000250307 0.000780193 9 1 0.001295238 0.000204642 -0.000016327 10 1 0.001440537 0.000100145 -0.000123760 11 1 -0.001303738 0.000029299 0.000822417 12 1 -0.000759060 -0.000024299 0.000530401 13 1 -0.000623473 0.000385088 0.000394313 14 1 0.000825585 0.000105964 -0.000802658 15 1 0.000732269 0.000107055 -0.000737297 16 1 -0.000361115 -0.000365292 0.000378115 ------------------------------------------------------------------- Cartesian Forces: Max 0.016595154 RMS 0.005885233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012070858 RMS 0.002349878 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.08102 0.00167 0.00691 0.00844 0.01053 Eigenvalues --- 0.01233 0.01383 0.01495 0.01587 0.01870 Eigenvalues --- 0.02107 0.02305 0.02599 0.02812 0.03028 Eigenvalues --- 0.03356 0.03905 0.04284 0.04773 0.05381 Eigenvalues --- 0.05805 0.06201 0.06549 0.07978 0.09103 Eigenvalues --- 0.10743 0.10975 0.12093 0.21742 0.22673 Eigenvalues --- 0.24970 0.26105 0.26422 0.27074 0.27237 Eigenvalues --- 0.27338 0.27683 0.27936 0.39504 0.60991 Eigenvalues --- 0.62441 0.68680 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.55442 0.50639 0.22430 0.20312 -0.19133 D5 A34 D30 D32 R2 1 -0.17291 0.17198 0.14994 -0.14274 0.13778 RFO step: Lambda0=2.982733338D-03 Lambda=-8.27550387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01361623 RMS(Int)= 0.00026156 Iteration 2 RMS(Cart)= 0.00020730 RMS(Int)= 0.00014811 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 0.01030 0.00000 -0.00541 -0.00539 2.60711 R2 2.65752 -0.00575 0.00000 0.00894 0.00896 2.66648 R3 2.05874 0.00005 0.00000 0.00057 0.00057 2.05931 R4 3.89533 -0.00705 0.00000 0.09472 0.09473 3.99006 R5 2.05289 0.00056 0.00000 -0.00121 -0.00100 2.05189 R6 2.04677 0.00024 0.00000 -0.00174 -0.00174 2.04503 R7 2.61660 0.01207 0.00000 -0.00665 -0.00667 2.60994 R8 4.38814 -0.00173 0.00000 0.01809 0.01802 4.40615 R9 2.04764 0.00101 0.00000 -0.00057 -0.00059 2.04705 R10 2.04881 0.00053 0.00000 -0.00095 -0.00095 2.04786 R11 3.93558 -0.00798 0.00000 0.08220 0.08225 4.01782 R12 2.04631 0.00059 0.00000 -0.00040 -0.00040 2.04591 R13 4.39859 -0.00108 0.00000 0.01534 0.01523 4.41382 R14 2.04711 0.00060 0.00000 -0.00027 -0.00027 2.04684 R15 2.60927 0.01074 0.00000 -0.00402 -0.00402 2.60525 R16 2.05196 0.00071 0.00000 -0.00095 -0.00082 2.05113 R17 2.04536 0.00033 0.00000 -0.00111 -0.00111 2.04425 R18 2.05926 0.00005 0.00000 0.00038 0.00038 2.05964 R19 4.31652 -0.00018 0.00000 -0.01153 -0.01156 4.30495 A1 2.10097 0.00034 0.00000 0.00741 0.00734 2.10830 A2 2.09536 -0.00004 0.00000 0.00116 0.00112 2.09648 A3 2.07001 -0.00026 0.00000 -0.00536 -0.00540 2.06461 A4 1.75733 -0.00105 0.00000 -0.01185 -0.01188 1.74545 A5 2.12020 -0.00063 0.00000 0.00499 0.00437 2.12457 A6 2.10244 0.00024 0.00000 0.00807 0.00797 2.11041 A7 1.77655 0.00020 0.00000 0.00686 0.00686 1.78341 A8 1.97368 -0.00021 0.00000 0.00448 0.00425 1.97793 A9 1.92168 -0.00015 0.00000 -0.00260 -0.00260 1.91909 A10 1.58496 0.00080 0.00000 -0.01767 -0.01766 1.56730 A11 1.60178 0.00014 0.00000 -0.02790 -0.02771 1.57407 A12 1.72433 -0.00049 0.00000 -0.00299 -0.00277 1.72156 A13 2.10299 -0.00061 0.00000 0.00633 0.00613 2.10912 A14 2.09776 0.00004 0.00000 0.00818 0.00776 2.10552 A15 2.07467 0.00054 0.00000 -0.02918 -0.02930 2.04537 A16 1.98482 0.00025 0.00000 0.00762 0.00695 1.99177 A17 1.91955 0.00005 0.00000 -0.00199 -0.00202 1.91753 A18 2.10587 -0.00040 0.00000 0.00542 0.00526 2.11112 A19 1.72399 -0.00045 0.00000 -0.00131 -0.00112 1.72287 A20 2.10099 -0.00002 0.00000 0.00686 0.00654 2.10752 A21 1.57490 0.00050 0.00000 -0.01215 -0.01210 1.56279 A22 1.59223 0.00015 0.00000 -0.02587 -0.02571 1.56652 A23 1.28960 0.00050 0.00000 -0.00921 -0.00923 1.28037 A24 1.98853 0.00013 0.00000 0.00512 0.00472 1.99325 A25 2.06356 0.00057 0.00000 -0.02730 -0.02740 2.03616 A26 1.74799 -0.00101 0.00000 -0.00789 -0.00792 1.74007 A27 1.77566 0.00044 0.00000 0.00906 0.00902 1.78467 A28 2.12492 -0.00107 0.00000 0.00183 0.00157 2.12648 A29 2.10666 0.00005 0.00000 0.00536 0.00534 2.11200 A30 1.97489 0.00004 0.00000 0.00486 0.00464 1.97953 A31 2.10209 0.00039 0.00000 0.00719 0.00709 2.10918 A32 2.06927 -0.00029 0.00000 -0.00524 -0.00526 2.06400 A33 2.09540 -0.00005 0.00000 0.00107 0.00105 2.09644 A34 1.38613 -0.00220 0.00000 0.03174 0.03187 1.41799 D1 -1.03594 -0.00057 0.00000 -0.00658 -0.00672 -1.04265 D2 0.64075 0.00140 0.00000 -0.05569 -0.05573 0.58502 D3 -2.96665 -0.00018 0.00000 -0.01017 -0.01019 -2.97684 D4 1.90680 -0.00033 0.00000 0.01156 0.01149 1.91829 D5 -2.69970 0.00164 0.00000 -0.03755 -0.03752 -2.73722 D6 -0.02392 0.00005 0.00000 0.00797 0.00802 -0.01590 D7 -0.00415 -0.00001 0.00000 0.00193 0.00193 -0.00222 D8 2.94375 0.00028 0.00000 0.01959 0.01959 2.96335 D9 -2.94974 -0.00026 0.00000 -0.01666 -0.01666 -2.96639 D10 -0.00183 0.00002 0.00000 0.00100 0.00101 -0.00082 D11 0.90898 0.00020 0.00000 0.00050 0.00063 0.90961 D12 3.05688 -0.00015 0.00000 -0.00112 -0.00105 3.05582 D13 -1.24076 0.00014 0.00000 0.00498 0.00516 -1.23560 D14 3.08192 0.00014 0.00000 0.00728 0.00725 3.08917 D15 -1.05337 -0.00021 0.00000 0.00567 0.00557 -1.04780 D16 0.93218 0.00007 0.00000 0.01177 0.01178 0.94396 D17 -2.18126 -0.00057 0.00000 0.03616 0.03612 -2.14514 D18 1.39472 0.00079 0.00000 -0.00717 -0.00718 1.38754 D19 -0.00022 0.00008 0.00000 -0.00230 -0.00232 -0.00254 D20 1.79302 0.00055 0.00000 -0.01633 -0.01643 1.77659 D21 0.45934 0.00023 0.00000 -0.00496 -0.00509 0.45424 D22 -1.81294 -0.00013 0.00000 0.02837 0.02834 -1.78460 D23 -0.46093 -0.00014 0.00000 0.00122 0.00137 -0.45956 D24 1.33230 0.00033 0.00000 -0.01281 -0.01273 1.31957 D25 -0.00138 0.00001 0.00000 -0.00144 -0.00139 -0.00277 D26 -2.27366 -0.00035 0.00000 0.03189 0.03204 -2.24162 D27 -1.80623 -0.00051 0.00000 0.01869 0.01877 -1.78746 D28 -0.01299 -0.00005 0.00000 0.00465 0.00467 -0.00833 D29 -1.34668 -0.00037 0.00000 0.01603 0.01601 -1.33067 D30 2.66424 -0.00072 0.00000 0.04936 0.04943 2.71367 D31 1.82444 0.00018 0.00000 -0.03528 -0.03529 1.78915 D32 -2.66551 0.00065 0.00000 -0.04931 -0.04939 -2.71490 D33 2.28399 0.00033 0.00000 -0.03793 -0.03805 2.24594 D34 0.01172 -0.00003 0.00000 -0.00461 -0.00462 0.00709 D35 -2.16156 -0.00013 0.00000 0.00921 0.00888 -2.15269 D36 -0.90806 -0.00024 0.00000 0.00345 0.00341 -0.90465 D37 -3.08170 -0.00007 0.00000 -0.00266 -0.00262 -3.08432 D38 -3.05413 -0.00003 0.00000 0.00331 0.00337 -3.05076 D39 1.05542 0.00014 0.00000 -0.00280 -0.00266 1.05276 D40 1.24033 -0.00018 0.00000 -0.00114 -0.00120 1.23913 D41 -0.93332 -0.00001 0.00000 -0.00725 -0.00723 -0.94055 D42 1.03067 0.00079 0.00000 0.00676 0.00689 1.03756 D43 -1.91434 0.00052 0.00000 -0.01049 -0.01041 -1.92475 D44 -0.62502 -0.00202 0.00000 0.04854 0.04855 -0.57647 D45 2.71315 -0.00228 0.00000 0.03130 0.03125 2.74440 D46 2.95551 0.00064 0.00000 0.01461 0.01465 2.97016 D47 0.01050 0.00037 0.00000 -0.00263 -0.00265 0.00785 Item Value Threshold Converged? Maximum Force 0.012071 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.051714 0.001800 NO RMS Displacement 0.013619 0.001200 NO Predicted change in Energy= 1.127066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176625 -0.835293 -0.298537 2 6 0 -0.236455 -1.440745 0.509462 3 6 0 1.521615 -0.536872 -0.232446 4 6 0 1.379159 0.836869 -0.237863 5 6 0 -0.543427 1.366800 0.499230 6 6 0 -1.328571 0.567533 -0.304117 7 1 0 -1.695230 -1.414055 -1.062485 8 1 0 0.024249 -1.037463 1.483313 9 1 0 2.097651 -1.032457 0.539574 10 1 0 1.833172 1.446911 0.532755 11 1 0 -0.197916 1.035799 1.473490 12 1 0 -1.958017 1.015344 -1.072999 13 1 0 -0.544214 2.442629 0.386014 14 1 0 1.167783 1.368132 -1.157793 15 1 0 1.430556 -1.105149 -1.150671 16 1 0 -0.011825 -2.494477 0.407901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379621 0.000000 3 C 2.715497 2.111450 0.000000 4 C 3.054806 2.890714 1.381118 0.000000 5 C 2.426229 2.824296 2.902365 2.126140 0.000000 6 C 1.411042 2.426481 3.057517 2.721899 1.378639 7 H 1.089740 2.144704 3.436060 3.898529 3.390983 8 H 2.158232 1.085813 2.331636 2.882941 2.659165 9 H 3.385586 2.369738 1.083253 2.148259 3.568383 10 H 3.867607 3.552810 2.148953 1.082650 2.378185 11 H 2.756617 2.657839 2.887957 2.335694 1.085413 12 H 2.152957 3.391214 3.901762 3.444713 2.143943 13 H 3.407833 3.897505 3.677984 2.582063 1.081769 14 H 3.330113 3.555477 2.147209 1.083140 2.382009 15 H 2.756148 2.376466 1.083682 2.146460 3.567817 16 H 2.146789 1.082184 2.567820 3.667385 3.898770 6 7 8 9 10 6 C 0.000000 7 H 2.153196 0.000000 8 H 2.756998 3.095080 0.000000 9 H 3.874375 4.134992 2.278084 0.000000 10 H 3.386780 4.814514 3.216811 2.493444 0.000000 11 H 2.158133 3.830784 2.085154 3.227927 2.275810 12 H 1.089916 2.443594 3.831205 4.821030 4.139783 13 H 2.146504 4.277499 3.693001 4.367980 2.581656 14 H 2.757083 3.993307 3.751000 3.083592 1.818489 15 H 3.335761 3.142251 2.986663 1.818578 3.083672 16 H 3.408327 2.482579 1.811271 2.569967 4.353635 11 12 13 14 15 11 H 0.000000 12 H 3.095639 0.000000 13 H 1.811545 2.482881 0.000000 14 H 2.983157 3.146788 2.543387 0.000000 15 H 3.757898 3.998118 4.341410 2.487211 0.000000 16 H 3.692283 4.277800 4.965776 4.331584 2.537684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232259 0.750069 -0.284734 2 6 0 0.326521 1.421707 0.510185 3 6 0 -1.480853 0.640885 -0.252664 4 6 0 -1.434613 -0.739458 -0.254012 5 6 0 0.436804 -1.400435 0.508471 6 6 0 1.285936 -0.659951 -0.286076 7 1 0 1.799628 1.289290 -1.042933 8 1 0 0.026003 1.040065 1.481282 9 1 0 -2.030591 1.177416 0.511116 10 1 0 -1.939821 -1.314375 0.511734 11 1 0 0.102960 -1.043665 1.477690 12 1 0 1.892245 -1.152546 -1.046113 13 1 0 0.363897 -2.473976 0.397034 14 1 0 -1.249237 -1.286501 -1.170294 15 1 0 -1.338734 1.199100 -1.170577 16 1 0 0.177322 2.488288 0.404037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947033 3.8604767 2.4514667 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0031264442 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000437 -0.002921 0.012581 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112859367834 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0054 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 0.000332177 -0.001174974 0.000287070 2 6 -0.001243433 -0.000178430 0.000336736 3 6 0.001148785 0.000829184 -0.000477420 4 6 0.000822501 -0.000568842 -0.000301890 5 6 -0.000678178 -0.000135060 0.000242127 6 6 -0.000106777 0.001091786 0.000097912 7 1 0.000087997 -0.000005074 -0.000076477 8 1 0.000156259 0.000055703 -0.000163031 9 1 -0.000337058 -0.000023193 0.000032832 10 1 -0.000272285 -0.000009708 0.000063879 11 1 0.000110461 0.000027344 -0.000100685 12 1 0.000072908 0.000021072 -0.000068022 13 1 0.000131594 -0.000039963 -0.000008890 14 1 -0.000158505 -0.000035847 0.000073970 15 1 -0.000217220 0.000015780 0.000143400 16 1 0.000150773 0.000130223 -0.000081511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243433 RMS 0.000428194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872318 RMS 0.000156522 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09045 0.00167 0.00663 0.00835 0.01040 Eigenvalues --- 0.01211 0.01362 0.01495 0.01561 0.01854 Eigenvalues --- 0.02108 0.02328 0.02603 0.02798 0.03037 Eigenvalues --- 0.03368 0.03910 0.04291 0.04800 0.05389 Eigenvalues --- 0.05816 0.06216 0.06575 0.08000 0.09166 Eigenvalues --- 0.10746 0.10981 0.12102 0.21786 0.22706 Eigenvalues --- 0.24987 0.26105 0.26424 0.27079 0.27240 Eigenvalues --- 0.27340 0.27684 0.27937 0.39571 0.60999 Eigenvalues --- 0.62447 0.68713 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.54746 0.51237 0.22033 0.19954 -0.19141 A34 D5 D30 D32 R2 1 0.17331 -0.17315 0.15209 -0.14573 0.14474 RFO step: Lambda0=1.413422106D-05 Lambda=-1.02347935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258910 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 -0.00046 0.00000 0.00064 0.00064 2.60775 R2 2.66648 0.00087 0.00000 0.00050 0.00050 2.66698 R3 2.05931 0.00001 0.00000 -0.00025 -0.00025 2.05906 R4 3.99006 0.00065 0.00000 -0.00015 -0.00015 3.98991 R5 2.05189 -0.00007 0.00000 -0.00017 -0.00017 2.05172 R6 2.04503 -0.00009 0.00000 -0.00031 -0.00031 2.04472 R7 2.60994 -0.00052 0.00000 0.00100 0.00100 2.61093 R8 4.40615 0.00013 0.00000 0.00256 0.00255 4.40871 R9 2.04705 -0.00018 0.00000 -0.00054 -0.00054 2.04651 R10 2.04786 -0.00011 0.00000 -0.00037 -0.00037 2.04749 R11 4.01782 0.00042 0.00000 -0.01436 -0.01436 4.00346 R12 2.04591 -0.00007 0.00000 -0.00002 -0.00002 2.04589 R13 4.41382 0.00001 0.00000 -0.00154 -0.00154 4.41228 R14 2.04684 -0.00005 0.00000 0.00011 0.00011 2.04695 R15 2.60525 -0.00022 0.00000 0.00139 0.00140 2.60665 R16 2.05113 -0.00007 0.00000 0.00012 0.00012 2.05126 R17 2.04425 -0.00004 0.00000 0.00007 0.00007 2.04432 R18 2.05964 0.00001 0.00000 -0.00041 -0.00041 2.05924 R19 4.30495 -0.00005 0.00000 -0.00086 -0.00086 4.30409 A1 2.10830 -0.00011 0.00000 -0.00183 -0.00183 2.10647 A2 2.09648 0.00003 0.00000 0.00053 0.00053 2.09701 A3 2.06461 0.00007 0.00000 0.00098 0.00098 2.06560 A4 1.74545 0.00011 0.00000 -0.00011 -0.00010 1.74534 A5 2.12457 0.00008 0.00000 -0.00028 -0.00028 2.12429 A6 2.11041 -0.00004 0.00000 0.00033 0.00033 2.11074 A7 1.78341 -0.00009 0.00000 -0.00278 -0.00278 1.78063 A8 1.97793 0.00004 0.00000 0.00051 0.00051 1.97844 A9 1.91909 0.00000 0.00000 -0.00070 -0.00070 1.91839 A10 1.56730 -0.00010 0.00000 -0.00187 -0.00187 1.56543 A11 1.57407 -0.00006 0.00000 0.00006 0.00006 1.57414 A12 1.72156 0.00000 0.00000 -0.00068 -0.00068 1.72088 A13 2.10912 0.00001 0.00000 0.00055 0.00055 2.10967 A14 2.10552 0.00005 0.00000 -0.00032 -0.00032 2.10520 A15 2.04537 -0.00009 0.00000 -0.00013 -0.00013 2.04524 A16 1.99177 0.00000 0.00000 0.00086 0.00086 1.99263 A17 1.91753 0.00002 0.00000 -0.00029 -0.00030 1.91723 A18 2.11112 0.00002 0.00000 -0.00029 -0.00029 2.11083 A19 1.72287 0.00003 0.00000 -0.00162 -0.00161 1.72126 A20 2.10752 0.00003 0.00000 -0.00129 -0.00129 2.10623 A21 1.56279 -0.00011 0.00000 -0.00020 -0.00020 1.56260 A22 1.56652 -0.00004 0.00000 0.00436 0.00437 1.57089 A23 1.28037 -0.00009 0.00000 0.00054 0.00054 1.28090 A24 1.99325 0.00000 0.00000 0.00011 0.00011 1.99336 A25 2.03616 -0.00006 0.00000 0.00499 0.00498 2.04114 A26 1.74007 0.00013 0.00000 0.00274 0.00274 1.74281 A27 1.78467 -0.00013 0.00000 -0.00450 -0.00450 1.78017 A28 2.12648 0.00007 0.00000 -0.00065 -0.00066 2.12582 A29 2.11200 -0.00001 0.00000 -0.00023 -0.00023 2.11177 A30 1.97953 0.00000 0.00000 -0.00075 -0.00075 1.97878 A31 2.10918 -0.00016 0.00000 -0.00230 -0.00230 2.10687 A32 2.06400 0.00010 0.00000 0.00130 0.00129 2.06530 A33 2.09644 0.00005 0.00000 0.00057 0.00056 2.09700 A34 1.41799 0.00019 0.00000 -0.00152 -0.00152 1.41647 D1 -1.04265 0.00006 0.00000 0.00069 0.00069 -1.04196 D2 0.58502 -0.00012 0.00000 0.00234 0.00234 0.58736 D3 -2.97684 0.00011 0.00000 0.00407 0.00407 -2.97277 D4 1.91829 0.00000 0.00000 -0.00130 -0.00130 1.91699 D5 -2.73722 -0.00018 0.00000 0.00035 0.00036 -2.73686 D6 -0.01590 0.00005 0.00000 0.00208 0.00208 -0.01382 D7 -0.00222 0.00000 0.00000 0.00110 0.00110 -0.00112 D8 2.96335 -0.00005 0.00000 -0.00168 -0.00167 2.96167 D9 -2.96639 0.00007 0.00000 0.00309 0.00309 -2.96330 D10 -0.00082 0.00001 0.00000 0.00032 0.00032 -0.00051 D11 0.90961 0.00009 0.00000 0.00046 0.00045 0.91007 D12 3.05582 0.00006 0.00000 0.00009 0.00009 3.05591 D13 -1.23560 0.00006 0.00000 0.00094 0.00094 -1.23466 D14 3.08917 0.00006 0.00000 -0.00024 -0.00024 3.08893 D15 -1.04780 0.00002 0.00000 -0.00061 -0.00061 -1.04841 D16 0.94396 0.00002 0.00000 0.00025 0.00025 0.94420 D17 -2.14514 0.00004 0.00000 -0.00088 -0.00088 -2.14602 D18 1.38754 -0.00015 0.00000 -0.00247 -0.00247 1.38507 D19 -0.00254 0.00000 0.00000 0.00144 0.00144 -0.00110 D20 1.77659 -0.00011 0.00000 0.00085 0.00085 1.77744 D21 0.45424 -0.00002 0.00000 0.00116 0.00116 0.45540 D22 -1.78460 0.00002 0.00000 -0.00324 -0.00324 -1.78784 D23 -0.45956 0.00005 0.00000 0.00187 0.00187 -0.45768 D24 1.31957 -0.00007 0.00000 0.00128 0.00128 1.32085 D25 -0.00277 0.00002 0.00000 0.00159 0.00159 -0.00118 D26 -2.24162 0.00006 0.00000 -0.00281 -0.00281 -2.24443 D27 -1.78746 0.00012 0.00000 0.00402 0.00402 -1.78343 D28 -0.00833 0.00001 0.00000 0.00342 0.00343 -0.00490 D29 -1.33067 0.00010 0.00000 0.00374 0.00374 -1.32693 D30 2.71367 0.00014 0.00000 -0.00066 -0.00066 2.71301 D31 1.78915 -0.00004 0.00000 0.00088 0.00088 1.79004 D32 -2.71490 -0.00015 0.00000 0.00029 0.00029 -2.71462 D33 2.24594 -0.00006 0.00000 0.00060 0.00060 2.24654 D34 0.00709 -0.00002 0.00000 -0.00380 -0.00380 0.00329 D35 -2.15269 0.00005 0.00000 0.00079 0.00079 -2.15190 D36 -0.90465 -0.00006 0.00000 -0.00333 -0.00333 -0.90798 D37 -3.08432 -0.00006 0.00000 -0.00251 -0.00251 -3.08684 D38 -3.05076 -0.00004 0.00000 -0.00286 -0.00287 -3.05362 D39 1.05276 -0.00004 0.00000 -0.00205 -0.00205 1.05071 D40 1.23913 -0.00004 0.00000 -0.00293 -0.00293 1.23619 D41 -0.94055 -0.00003 0.00000 -0.00212 -0.00211 -0.94266 D42 1.03756 -0.00002 0.00000 0.00215 0.00216 1.03972 D43 -1.92475 0.00004 0.00000 0.00491 0.00492 -1.91983 D44 -0.57647 0.00010 0.00000 -0.00657 -0.00657 -0.58304 D45 2.74440 0.00015 0.00000 -0.00381 -0.00381 2.74059 D46 2.97016 -0.00009 0.00000 -0.00156 -0.00156 2.96860 D47 0.00785 -0.00003 0.00000 0.00120 0.00120 0.00904 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.014411 0.001800 NO RMS Displacement 0.002587 0.001200 NO Predicted change in Energy= 1.950596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177696 -0.836162 -0.298652 2 6 0 -0.236920 -1.440260 0.510234 3 6 0 1.520344 -0.535614 -0.232413 4 6 0 1.375980 0.838458 -0.238238 5 6 0 -0.539393 1.363661 0.499134 6 6 0 -1.328326 0.567071 -0.304428 7 1 0 -1.695100 -1.415231 -1.062990 8 1 0 0.022022 -1.036508 1.484260 9 1 0 2.094936 -1.030775 0.540552 10 1 0 1.830066 1.449155 0.531801 11 1 0 -0.198533 1.032212 1.474951 12 1 0 -1.955907 1.016678 -1.073482 13 1 0 -0.536588 2.439546 0.386137 14 1 0 1.166688 1.368273 -1.159549 15 1 0 1.429338 -1.103957 -1.150371 16 1 0 -0.009004 -2.493041 0.407881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379960 0.000000 3 C 2.715536 2.111370 0.000000 4 C 3.054384 2.890365 1.381647 0.000000 5 C 2.425513 2.820210 2.895673 2.118540 0.000000 6 C 1.411307 2.425741 3.055490 2.718695 1.379378 7 H 1.089606 2.145216 3.435501 3.897546 3.390889 8 H 2.158294 1.085722 2.332987 2.883696 2.654518 9 H 3.384118 2.367730 1.082966 2.148824 3.560158 10 H 3.867681 3.552691 2.149246 1.082639 2.371226 11 H 2.755948 2.654292 2.885777 2.334877 1.085478 12 H 2.153832 3.391109 3.898888 3.439602 2.144768 13 H 3.407377 3.893339 3.669488 2.571234 1.081806 14 H 3.331188 3.556142 2.146961 1.083199 2.379488 15 H 2.755678 2.376367 1.083487 2.146581 3.561728 16 H 2.147156 1.082021 2.565229 3.665315 3.894071 6 7 8 9 10 6 C 0.000000 7 H 2.153941 0.000000 8 H 2.755778 3.095226 0.000000 9 H 3.871153 4.133222 2.277628 0.000000 10 H 3.384197 4.814028 3.217875 2.494050 0.000000 11 H 2.158467 3.830253 2.080464 3.223199 2.275651 12 H 1.089701 2.445877 3.830120 4.817312 4.134919 13 H 2.147065 4.278016 3.687935 4.357968 2.569658 14 H 2.756492 3.993376 3.752727 3.083410 1.818593 15 H 3.333566 3.141120 2.987702 1.818680 3.083613 16 H 3.407680 2.483558 1.811364 2.565616 4.351832 11 12 13 14 15 11 H 0.000000 12 H 3.095660 0.000000 13 H 1.811184 2.483848 0.000000 14 H 2.986194 3.143505 2.537305 0.000000 15 H 3.755728 3.995358 4.333836 2.486160 0.000000 16 H 3.688084 4.278200 4.960769 4.329992 2.535060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247867 0.726052 -0.284955 2 6 0 0.354597 1.414704 0.510103 3 6 0 -1.466874 0.668358 -0.253504 4 6 0 -1.446029 -0.713131 -0.254278 5 6 0 0.404977 -1.405056 0.509416 6 6 0 1.272342 -0.685042 -0.285531 7 1 0 1.824839 1.253851 -1.043753 8 1 0 0.048020 1.039116 1.481565 9 1 0 -2.004748 1.215621 0.510701 10 1 0 -1.962846 -1.278077 0.511125 11 1 0 0.082607 -1.041060 1.479904 12 1 0 1.867016 -1.191661 -1.045233 13 1 0 0.307330 -2.476759 0.398861 14 1 0 -1.273146 -1.262735 -1.171539 15 1 0 -1.313533 1.223097 -1.171488 16 1 0 0.223176 2.483294 0.402347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994201 3.8654303 2.4555674 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0444389862 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000350 0.000251 0.009833 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861326055 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0054 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 0.000026587 0.000115272 0.000024717 2 6 -0.000176524 -0.000062751 0.000062118 3 6 0.000187214 -0.000033552 -0.000050983 4 6 -0.000098932 0.000040925 0.000053204 5 6 0.000199332 0.000109766 0.000023679 6 6 -0.000070590 -0.000221066 -0.000095084 7 1 0.000010508 0.000006325 -0.000011267 8 1 0.000080106 0.000005754 -0.000066961 9 1 -0.000064022 0.000001538 0.000012982 10 1 0.000019072 0.000000816 0.000022861 11 1 0.000023590 -0.000011224 -0.000020306 12 1 0.000003997 -0.000006708 -0.000005063 13 1 -0.000070412 0.000034868 0.000031728 14 1 -0.000034836 0.000005104 -0.000007267 15 1 -0.000042463 -0.000001154 0.000028920 16 1 0.000007373 0.000016090 -0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221066 RMS 0.000072292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159095 RMS 0.000027637 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.08993 0.00132 0.00599 0.00665 0.00816 Eigenvalues --- 0.01274 0.01340 0.01492 0.01575 0.01861 Eigenvalues --- 0.02097 0.02295 0.02589 0.02780 0.03049 Eigenvalues --- 0.03416 0.03927 0.04291 0.04822 0.05391 Eigenvalues --- 0.05814 0.06215 0.06565 0.07984 0.09263 Eigenvalues --- 0.10745 0.10982 0.12102 0.21783 0.22702 Eigenvalues --- 0.24989 0.26105 0.26428 0.27079 0.27237 Eigenvalues --- 0.27338 0.27683 0.27936 0.39794 0.60986 Eigenvalues --- 0.62441 0.68739 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.55606 0.50713 0.21992 0.19939 -0.18737 A34 D5 D30 R2 D32 1 0.16865 -0.16794 0.15009 0.14836 -0.14504 RFO step: Lambda0=9.255790578D-14 Lambda=-2.23653622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191168 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60775 -0.00002 0.00000 -0.00031 -0.00031 2.60744 R2 2.66698 -0.00011 0.00000 -0.00043 -0.00043 2.66655 R3 2.05906 0.00000 0.00000 0.00012 0.00012 2.05918 R4 3.98991 0.00005 0.00000 0.00640 0.00639 3.99631 R5 2.05172 -0.00001 0.00000 -0.00031 -0.00030 2.05141 R6 2.04472 -0.00001 0.00000 -0.00015 -0.00015 2.04457 R7 2.61093 0.00007 0.00000 0.00012 0.00012 2.61106 R8 4.40871 -0.00002 0.00000 -0.00020 -0.00020 4.40851 R9 2.04651 -0.00002 0.00000 -0.00032 -0.00032 2.04619 R10 2.04749 -0.00002 0.00000 -0.00028 -0.00028 2.04721 R11 4.00346 -0.00005 0.00000 -0.00735 -0.00735 3.99611 R12 2.04589 0.00002 0.00000 0.00027 0.00027 2.04616 R13 4.41228 -0.00002 0.00000 -0.00403 -0.00403 4.40825 R14 2.04695 0.00002 0.00000 0.00020 0.00020 2.04715 R15 2.60665 0.00016 0.00000 0.00058 0.00058 2.60723 R16 2.05126 0.00000 0.00000 0.00010 0.00010 2.05136 R17 2.04432 0.00003 0.00000 0.00023 0.00023 2.04455 R18 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R19 4.30409 -0.00002 0.00000 -0.00503 -0.00503 4.29906 A1 2.10647 0.00003 0.00000 0.00046 0.00046 2.10693 A2 2.09701 -0.00001 0.00000 -0.00024 -0.00024 2.09677 A3 2.06560 -0.00002 0.00000 -0.00016 -0.00016 2.06543 A4 1.74534 -0.00001 0.00000 -0.00098 -0.00098 1.74436 A5 2.12429 0.00003 0.00000 0.00097 0.00097 2.12526 A6 2.11074 0.00000 0.00000 0.00029 0.00029 2.11103 A7 1.78063 0.00000 0.00000 0.00049 0.00049 1.78113 A8 1.97844 -0.00001 0.00000 0.00015 0.00014 1.97859 A9 1.91839 -0.00002 0.00000 -0.00045 -0.00045 1.91794 A10 1.56543 0.00000 0.00000 -0.00100 -0.00100 1.56442 A11 1.57414 -0.00001 0.00000 -0.00281 -0.00281 1.57133 A12 1.72088 -0.00001 0.00000 0.00128 0.00128 1.72216 A13 2.10967 0.00001 0.00000 0.00049 0.00049 2.11015 A14 2.10520 0.00000 0.00000 0.00056 0.00055 2.10575 A15 2.04524 -0.00001 0.00000 -0.00327 -0.00327 2.04197 A16 1.99263 -0.00001 0.00000 0.00071 0.00070 1.99333 A17 1.91723 0.00001 0.00000 0.00067 0.00066 1.91790 A18 2.11083 0.00000 0.00000 -0.00061 -0.00062 2.11022 A19 1.72126 0.00001 0.00000 -0.00095 -0.00096 1.72030 A20 2.10623 -0.00001 0.00000 -0.00073 -0.00073 2.10550 A21 1.56260 0.00000 0.00000 0.00084 0.00084 1.56344 A22 1.57089 -0.00001 0.00000 0.00253 0.00253 1.57342 A23 1.28090 -0.00001 0.00000 0.00164 0.00164 1.28254 A24 1.99336 0.00001 0.00000 -0.00026 -0.00026 1.99309 A25 2.04114 -0.00001 0.00000 0.00334 0.00334 2.04449 A26 1.74281 -0.00002 0.00000 0.00097 0.00097 1.74379 A27 1.78017 0.00005 0.00000 0.00129 0.00129 1.78146 A28 2.12582 -0.00002 0.00000 -0.00045 -0.00045 2.12537 A29 2.11177 0.00000 0.00000 -0.00062 -0.00062 2.11115 A30 1.97878 0.00000 0.00000 -0.00031 -0.00031 1.97847 A31 2.10687 0.00001 0.00000 -0.00006 -0.00006 2.10681 A32 2.06530 -0.00001 0.00000 0.00016 0.00016 2.06546 A33 2.09700 0.00000 0.00000 -0.00017 -0.00018 2.09683 A34 1.41647 0.00003 0.00000 0.00425 0.00425 1.42072 D1 -1.04196 0.00000 0.00000 0.00135 0.00135 -1.04061 D2 0.58736 -0.00004 0.00000 -0.00275 -0.00275 0.58462 D3 -2.97277 0.00001 0.00000 0.00131 0.00132 -2.97146 D4 1.91699 0.00000 0.00000 0.00168 0.00168 1.91868 D5 -2.73686 -0.00003 0.00000 -0.00242 -0.00242 -2.73928 D6 -0.01382 0.00001 0.00000 0.00164 0.00164 -0.01217 D7 -0.00112 0.00000 0.00000 0.00181 0.00181 0.00069 D8 2.96167 0.00002 0.00000 0.00134 0.00134 2.96301 D9 -2.96330 0.00000 0.00000 0.00149 0.00149 -2.96180 D10 -0.00051 0.00001 0.00000 0.00102 0.00102 0.00052 D11 0.91007 0.00000 0.00000 -0.00356 -0.00356 0.90651 D12 3.05591 0.00001 0.00000 -0.00357 -0.00356 3.05234 D13 -1.23466 0.00001 0.00000 -0.00285 -0.00284 -1.23750 D14 3.08893 0.00000 0.00000 -0.00344 -0.00344 3.08549 D15 -1.04841 0.00001 0.00000 -0.00345 -0.00345 -1.05186 D16 0.94420 0.00000 0.00000 -0.00273 -0.00273 0.94148 D17 -2.14602 0.00003 0.00000 0.00408 0.00409 -2.14193 D18 1.38507 -0.00001 0.00000 0.00029 0.00029 1.38537 D19 -0.00110 0.00001 0.00000 0.00372 0.00371 0.00262 D20 1.77744 0.00001 0.00000 0.00493 0.00493 1.78237 D21 0.45540 0.00001 0.00000 0.00358 0.00357 0.45898 D22 -1.78784 0.00002 0.00000 0.00042 0.00042 -1.78742 D23 -0.45768 0.00000 0.00000 0.00302 0.00302 -0.45466 D24 1.32085 0.00001 0.00000 0.00424 0.00424 1.32509 D25 -0.00118 0.00001 0.00000 0.00288 0.00288 0.00170 D26 -2.24443 0.00001 0.00000 -0.00027 -0.00027 -2.24470 D27 -1.78343 0.00001 0.00000 0.00505 0.00506 -1.77838 D28 -0.00490 0.00002 0.00000 0.00627 0.00627 0.00137 D29 -1.32693 0.00002 0.00000 0.00491 0.00491 -1.32202 D30 2.71301 0.00002 0.00000 0.00176 0.00176 2.71477 D31 1.79004 -0.00002 0.00000 0.00013 0.00013 1.79017 D32 -2.71462 -0.00001 0.00000 0.00135 0.00135 -2.71327 D33 2.24654 -0.00002 0.00000 -0.00001 -0.00001 2.24653 D34 0.00329 -0.00001 0.00000 -0.00316 -0.00316 0.00013 D35 -2.15190 -0.00001 0.00000 -0.00340 -0.00341 -2.15531 D36 -0.90798 0.00003 0.00000 -0.00298 -0.00298 -0.91097 D37 -3.08684 0.00001 0.00000 -0.00315 -0.00315 -3.08998 D38 -3.05362 0.00002 0.00000 -0.00282 -0.00282 -3.05644 D39 1.05071 0.00001 0.00000 -0.00299 -0.00299 1.04772 D40 1.23619 0.00001 0.00000 -0.00254 -0.00254 1.23366 D41 -0.94266 0.00000 0.00000 -0.00270 -0.00270 -0.94536 D42 1.03972 0.00001 0.00000 0.00086 0.00086 1.04058 D43 -1.91983 -0.00001 0.00000 0.00130 0.00130 -1.91853 D44 -0.58304 0.00002 0.00000 -0.00123 -0.00123 -0.58427 D45 2.74059 0.00000 0.00000 -0.00078 -0.00078 2.73981 D46 2.96860 0.00006 0.00000 0.00289 0.00289 2.97149 D47 0.00904 0.00004 0.00000 0.00333 0.00333 0.01238 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.001911 0.001200 NO Predicted change in Energy=-1.118263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178192 -0.836227 -0.298931 2 6 0 -0.238810 -1.441952 0.510080 3 6 0 1.521445 -0.534154 -0.231262 4 6 0 1.374389 0.839689 -0.239054 5 6 0 -0.537013 1.362743 0.498979 6 6 0 -1.327650 0.566905 -0.304181 7 1 0 -1.695824 -1.414435 -1.063858 8 1 0 0.022356 -1.038682 1.483533 9 1 0 2.094157 -1.027747 0.543860 10 1 0 1.829747 1.452130 0.529047 11 1 0 -0.196569 1.030701 1.474801 12 1 0 -1.955252 1.017420 -1.072651 13 1 0 -0.535836 2.438919 0.387572 14 1 0 1.165599 1.367302 -1.161867 15 1 0 1.430326 -1.104557 -1.147755 16 1 0 -0.010968 -2.494547 0.406516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379797 0.000000 3 C 2.717327 2.114754 0.000000 4 C 3.054169 2.893008 1.381712 0.000000 5 C 2.425539 2.820526 2.892874 2.114648 0.000000 6 C 1.411080 2.425717 3.055321 2.716554 1.379685 7 H 1.089671 2.144978 3.437867 3.897125 3.390874 8 H 2.158583 1.085562 2.332882 2.885061 2.655011 9 H 3.384560 2.369693 1.082796 2.149032 3.555210 10 H 3.869085 3.557387 2.149056 1.082781 2.368639 11 H 2.755925 2.654521 2.882879 2.332743 1.085533 12 H 2.153712 3.391124 3.899069 3.437002 2.144917 13 H 3.407416 3.894148 3.668040 2.568882 1.081927 14 H 3.330699 3.558045 2.146669 1.083307 2.378512 15 H 2.756242 2.376609 1.083339 2.146849 3.559457 16 H 2.147112 1.081939 2.568694 3.667847 3.894093 6 7 8 9 10 6 C 0.000000 7 H 2.153688 0.000000 8 H 2.756147 3.095567 0.000000 9 H 3.869219 4.135002 2.274965 0.000000 10 H 3.383349 4.814997 3.222088 2.493978 0.000000 11 H 2.158524 3.830306 2.080949 3.217341 2.275524 12 H 1.089676 2.445670 3.830479 4.815966 4.132872 13 H 2.147074 4.277915 3.688687 4.354201 2.567051 14 H 2.755458 3.991918 3.754185 3.083503 1.818648 15 H 3.333442 3.142591 2.985029 1.818827 3.083481 16 H 3.407525 2.483421 1.811248 2.569420 4.356548 11 12 13 14 15 11 H 0.000000 12 H 3.095586 0.000000 13 H 1.811145 2.483476 0.000000 14 H 2.986774 3.141669 2.538504 0.000000 15 H 3.752854 3.996319 4.333503 2.486035 0.000000 16 H 3.688231 4.278094 4.961343 4.331052 2.534789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259184 0.707088 -0.285417 2 6 0 0.377758 1.410989 0.509222 3 6 0 -1.457888 0.688781 -0.253015 4 6 0 -1.455033 -0.692927 -0.254920 5 6 0 0.381524 -1.409534 0.510109 6 6 0 1.261336 -0.703990 -0.284666 7 1 0 1.844282 1.224856 -1.044996 8 1 0 0.063261 1.041311 1.480239 9 1 0 -1.985951 1.242743 0.512964 10 1 0 -1.981819 -1.251228 0.508762 11 1 0 0.064955 -1.039637 1.480338 12 1 0 1.848397 -1.220810 -1.043382 13 1 0 0.269405 -2.480168 0.401766 14 1 0 -1.290502 -1.243356 -1.173349 15 1 0 -1.295778 1.242671 -1.169830 16 1 0 0.262463 2.481170 0.399616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992471 3.8661929 2.4556356 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0472090716 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000319 0.000072 0.007492 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860348529 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0054 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 0.000021950 -0.000039508 0.000013303 2 6 -0.000016885 -0.000001558 0.000000140 3 6 -0.000045473 -0.000067839 -0.000005835 4 6 0.000053473 0.000054462 0.000007563 5 6 0.000067969 0.000063153 0.000029708 6 6 -0.000029170 -0.000039622 -0.000063169 7 1 -0.000007198 -0.000001189 0.000002828 8 1 0.000001066 0.000008891 -0.000013364 9 1 -0.000001300 -0.000001008 -0.000004283 10 1 0.000004172 0.000003687 0.000017581 11 1 -0.000006164 -0.000009524 0.000016083 12 1 -0.000006787 -0.000002360 -0.000000003 13 1 -0.000001079 0.000003734 -0.000005816 14 1 -0.000047024 0.000021739 0.000002340 15 1 0.000014533 0.000001981 -0.000002442 16 1 -0.000002084 0.000004962 0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067969 RMS 0.000027054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089868 RMS 0.000014203 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.08930 0.00210 0.00549 0.00627 0.00812 Eigenvalues --- 0.01257 0.01332 0.01494 0.01566 0.01851 Eigenvalues --- 0.02093 0.02324 0.02585 0.02778 0.03048 Eigenvalues --- 0.03435 0.03945 0.04292 0.04811 0.05394 Eigenvalues --- 0.05817 0.06219 0.06559 0.07981 0.09283 Eigenvalues --- 0.10748 0.10982 0.12104 0.21786 0.22702 Eigenvalues --- 0.24992 0.26105 0.26431 0.27079 0.27236 Eigenvalues --- 0.27337 0.27683 0.27936 0.39979 0.60980 Eigenvalues --- 0.62437 0.68788 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.55884 0.50481 0.22359 0.19867 -0.18986 A34 D5 D30 D32 R2 1 0.16895 -0.16812 0.14907 -0.14476 0.14221 RFO step: Lambda0=5.440640438D-09 Lambda=-2.75068397D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081317 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00002 0.00000 -0.00007 -0.00007 2.60737 R2 2.66655 0.00002 0.00000 0.00009 0.00009 2.66664 R3 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R4 3.99631 0.00000 0.00000 0.00007 0.00007 3.99638 R5 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R6 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04454 R7 2.61106 0.00007 0.00000 0.00005 0.00005 2.61110 R8 4.40851 -0.00001 0.00000 0.00009 0.00009 4.40859 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R11 3.99611 -0.00003 0.00000 -0.00004 -0.00004 3.99606 R12 2.04616 0.00002 0.00000 0.00003 0.00003 2.04619 R13 4.40825 0.00001 0.00000 0.00025 0.00025 4.40849 R14 2.04715 0.00002 0.00000 0.00003 0.00003 2.04719 R15 2.60723 0.00009 0.00000 0.00010 0.00010 2.60733 R16 2.05136 0.00001 0.00000 0.00005 0.00005 2.05141 R17 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R18 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R19 4.29906 0.00000 0.00000 0.00051 0.00051 4.29957 A1 2.10693 0.00000 0.00000 -0.00011 -0.00011 2.10682 A2 2.09677 0.00000 0.00000 0.00009 0.00009 2.09686 A3 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A4 1.74436 0.00000 0.00000 -0.00027 -0.00027 1.74410 A5 2.12526 0.00000 0.00000 -0.00009 -0.00009 2.12517 A6 2.11103 -0.00001 0.00000 0.00007 0.00007 2.11110 A7 1.78113 0.00001 0.00000 0.00019 0.00019 1.78132 A8 1.97859 0.00001 0.00000 0.00005 0.00005 1.97863 A9 1.91794 0.00001 0.00000 0.00007 0.00007 1.91801 A10 1.56442 0.00000 0.00000 -0.00044 -0.00044 1.56399 A11 1.57133 0.00000 0.00000 0.00065 0.00065 1.57198 A12 1.72216 0.00000 0.00000 -0.00066 -0.00066 1.72151 A13 2.11015 -0.00001 0.00000 -0.00002 -0.00002 2.11014 A14 2.10575 0.00001 0.00000 -0.00002 -0.00002 2.10573 A15 2.04197 0.00000 0.00000 0.00080 0.00080 2.04277 A16 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A17 1.91790 -0.00001 0.00000 -0.00011 -0.00011 1.91778 A18 2.11022 0.00000 0.00000 -0.00007 -0.00007 2.11014 A19 1.72030 -0.00001 0.00000 0.00050 0.00050 1.72080 A20 2.10550 0.00001 0.00000 0.00022 0.00022 2.10572 A21 1.56344 0.00000 0.00000 0.00065 0.00065 1.56409 A22 1.57342 -0.00001 0.00000 -0.00104 -0.00104 1.57238 A23 1.28254 0.00000 0.00000 0.00012 0.00012 1.28266 A24 1.99309 0.00000 0.00000 0.00006 0.00006 1.99315 A25 2.04449 -0.00001 0.00000 -0.00118 -0.00118 2.04330 A26 1.74379 -0.00001 0.00000 0.00021 0.00021 1.74400 A27 1.78146 0.00000 0.00000 -0.00035 -0.00035 1.78111 A28 2.12537 -0.00001 0.00000 -0.00011 -0.00011 2.12526 A29 2.11115 0.00001 0.00000 0.00000 0.00000 2.11115 A30 1.97847 0.00000 0.00000 0.00009 0.00009 1.97856 A31 2.10681 0.00000 0.00000 0.00001 0.00001 2.10683 A32 2.06546 0.00000 0.00000 -0.00002 -0.00002 2.06544 A33 2.09683 0.00001 0.00000 0.00003 0.00003 2.09686 A34 1.42072 0.00000 0.00000 -0.00061 -0.00061 1.42012 D1 -1.04061 0.00000 0.00000 0.00008 0.00008 -1.04052 D2 0.58462 0.00000 0.00000 -0.00008 -0.00008 0.58453 D3 -2.97146 0.00000 0.00000 0.00001 0.00001 -2.97145 D4 1.91868 0.00001 0.00000 0.00018 0.00018 1.91886 D5 -2.73928 0.00000 0.00000 0.00001 0.00001 -2.73927 D6 -0.01217 0.00000 0.00000 0.00010 0.00010 -0.01207 D7 0.00069 -0.00001 0.00000 -0.00060 -0.00060 0.00008 D8 2.96301 0.00000 0.00000 -0.00047 -0.00047 2.96254 D9 -2.96180 -0.00001 0.00000 -0.00070 -0.00070 -2.96251 D10 0.00052 0.00000 0.00000 -0.00057 -0.00057 -0.00005 D11 0.90651 0.00002 0.00000 0.00166 0.00166 0.90817 D12 3.05234 0.00001 0.00000 0.00147 0.00147 3.05382 D13 -1.23750 0.00001 0.00000 0.00139 0.00139 -1.23611 D14 3.08549 0.00001 0.00000 0.00170 0.00170 3.08719 D15 -1.05186 0.00000 0.00000 0.00151 0.00151 -1.05034 D16 0.94148 0.00000 0.00000 0.00143 0.00143 0.94291 D17 -2.14193 0.00000 0.00000 -0.00017 -0.00017 -2.14210 D18 1.38537 0.00000 0.00000 -0.00026 -0.00026 1.38510 D19 0.00262 -0.00001 0.00000 -0.00187 -0.00187 0.00074 D20 1.78237 -0.00001 0.00000 -0.00116 -0.00116 1.78121 D21 0.45898 0.00000 0.00000 -0.00159 -0.00159 0.45739 D22 -1.78742 0.00001 0.00000 -0.00058 -0.00058 -1.78800 D23 -0.45466 0.00000 0.00000 -0.00149 -0.00149 -0.45615 D24 1.32509 0.00000 0.00000 -0.00078 -0.00078 1.32431 D25 0.00170 0.00000 0.00000 -0.00121 -0.00121 0.00049 D26 -2.24470 0.00002 0.00000 -0.00020 -0.00020 -2.24490 D27 -1.77838 0.00000 0.00000 -0.00136 -0.00136 -1.77974 D28 0.00137 0.00000 0.00000 -0.00065 -0.00065 0.00072 D29 -1.32202 0.00000 0.00000 -0.00108 -0.00108 -1.32310 D30 2.71477 0.00001 0.00000 -0.00007 -0.00007 2.71470 D31 1.79017 0.00000 0.00000 -0.00101 -0.00101 1.78915 D32 -2.71327 0.00000 0.00000 -0.00030 -0.00030 -2.71357 D33 2.24653 0.00001 0.00000 -0.00073 -0.00073 2.24580 D34 0.00013 0.00002 0.00000 0.00027 0.00027 0.00041 D35 -2.15531 0.00001 0.00000 0.00169 0.00169 -2.15362 D36 -0.91097 0.00001 0.00000 0.00150 0.00150 -0.90947 D37 -3.08998 0.00001 0.00000 0.00154 0.00154 -3.08845 D38 -3.05644 0.00001 0.00000 0.00132 0.00132 -3.05512 D39 1.04772 0.00001 0.00000 0.00136 0.00136 1.04909 D40 1.23366 0.00001 0.00000 0.00126 0.00126 1.23492 D41 -0.94536 0.00001 0.00000 0.00130 0.00130 -0.94406 D42 1.04058 0.00001 0.00000 0.00023 0.00023 1.04081 D43 -1.91853 0.00000 0.00000 0.00010 0.00010 -1.91843 D44 -0.58427 0.00000 0.00000 -0.00005 -0.00005 -0.58432 D45 2.73981 -0.00001 0.00000 -0.00018 -0.00018 2.73963 D46 2.97149 0.00001 0.00000 -0.00004 -0.00005 2.97144 D47 0.01238 0.00000 0.00000 -0.00018 -0.00018 0.01220 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002657 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-1.348116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178207 -0.836552 -0.298681 2 6 0 -0.238739 -1.441863 0.510480 3 6 0 1.521138 -0.534114 -0.231929 4 6 0 1.374719 0.839828 -0.238416 5 6 0 -0.537077 1.362760 0.498615 6 6 0 -1.327495 0.566642 -0.304574 7 1 0 -1.696110 -1.415094 -1.063168 8 1 0 0.022605 -1.037961 1.483615 9 1 0 2.094034 -1.028651 0.542454 10 1 0 1.830312 1.451264 0.530368 11 1 0 -0.197167 1.031001 1.474748 12 1 0 -1.954821 1.016881 -1.073422 13 1 0 -0.535697 2.438880 0.386730 14 1 0 1.165745 1.368585 -1.160554 15 1 0 1.429577 -1.103597 -1.148943 16 1 0 -0.010913 -2.494505 0.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.717055 2.114792 0.000000 4 C 3.054720 2.893131 1.381737 0.000000 5 C 2.425635 2.820471 2.892763 2.114625 0.000000 6 C 1.411126 2.425653 3.054776 2.716794 1.379738 7 H 1.089667 2.144997 3.437698 3.898061 3.391017 8 H 2.158494 1.085555 2.332928 2.884388 2.654606 9 H 3.384077 2.369304 1.082795 2.149043 3.555772 10 H 3.869447 3.556902 2.149049 1.082797 2.369256 11 H 2.755948 2.654543 2.883558 2.332875 1.085559 12 H 2.153733 3.391032 3.898203 3.437211 2.144978 13 H 3.407501 3.894055 3.667697 2.568553 1.081921 14 H 3.331602 3.558589 2.146838 1.083325 2.377495 15 H 2.755866 2.377265 1.083332 2.146851 3.558805 16 H 2.147110 1.081926 2.568888 3.668101 3.894053 6 7 8 9 10 6 C 0.000000 7 H 2.153745 0.000000 8 H 2.755928 3.095531 0.000000 9 H 3.869015 4.134314 2.275234 0.000000 10 H 3.383997 4.815705 3.220672 2.493927 0.000000 11 H 2.158532 3.830305 2.080621 3.218842 2.275774 12 H 1.089670 2.445718 3.830277 4.815442 4.133771 13 H 2.147119 4.278069 3.688262 4.354711 2.567882 14 H 2.755370 3.993566 3.753647 3.083618 1.818709 15 H 3.332282 3.142341 2.985672 1.818775 3.083502 16 H 3.407501 2.483525 1.811258 2.568607 4.355950 11 12 13 14 15 11 H 0.000000 12 H 3.095597 0.000000 13 H 1.811217 2.483553 0.000000 14 H 2.986020 3.141532 2.536637 0.000000 15 H 3.753207 3.994531 4.332406 2.486248 0.000000 16 H 3.688210 4.278055 4.961262 4.332066 2.536171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260840 0.704518 -0.285184 2 6 0 0.380852 1.410061 0.509531 3 6 0 -1.456005 0.691931 -0.253746 4 6 0 -1.456920 -0.689806 -0.254246 5 6 0 0.378421 -1.410409 0.509882 6 6 0 1.259648 -0.706607 -0.284965 7 1 0 1.847414 1.221212 -1.044349 8 1 0 0.065263 1.040559 1.480253 9 1 0 -1.982908 1.248094 0.511434 10 1 0 -1.985112 -1.245832 0.510147 11 1 0 0.063162 -1.040061 1.480393 12 1 0 1.845319 -1.224506 -1.044011 13 1 0 0.263706 -2.480721 0.401140 14 1 0 -1.293559 -1.241831 -1.171947 15 1 0 -1.292283 1.244417 -1.171114 16 1 0 0.267981 2.480538 0.400428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992301 3.8661750 2.4556620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471147142 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000012 0.000005 0.001113 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860200587 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0054 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 -0.000002017 0.000023334 -0.000004891 2 6 -0.000001353 -0.000006059 0.000004817 3 6 -0.000000827 -0.000034716 -0.000001790 4 6 0.000001531 0.000022247 0.000005849 5 6 0.000037552 0.000028425 0.000011856 6 6 -0.000012771 -0.000040001 -0.000024256 7 1 0.000000580 0.000001490 -0.000001981 8 1 0.000009200 0.000002941 -0.000003105 9 1 0.000005877 0.000000620 -0.000002033 10 1 -0.000010016 -0.000000043 0.000010148 11 1 -0.000002063 -0.000003653 0.000000040 12 1 -0.000004482 -0.000000698 0.000002585 13 1 -0.000010119 0.000004589 0.000002282 14 1 -0.000004483 0.000002584 -0.000004889 15 1 -0.000007705 -0.000003026 0.000002976 16 1 0.000001097 0.000001966 0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040001 RMS 0.000012706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034700 RMS 0.000005864 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.08888 0.00120 0.00531 0.00637 0.00820 Eigenvalues --- 0.01253 0.01332 0.01519 0.01600 0.01853 Eigenvalues --- 0.02087 0.02329 0.02598 0.02775 0.03062 Eigenvalues --- 0.03405 0.03950 0.04291 0.04809 0.05398 Eigenvalues --- 0.05824 0.06210 0.06559 0.07977 0.09299 Eigenvalues --- 0.10748 0.10981 0.12105 0.21786 0.22702 Eigenvalues --- 0.24993 0.26105 0.26432 0.27080 0.27236 Eigenvalues --- 0.27337 0.27682 0.27936 0.40036 0.60981 Eigenvalues --- 0.62437 0.68795 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.56153 0.50288 0.22454 0.19922 -0.18874 A34 D5 D30 D32 R2 1 0.16977 -0.16714 0.14966 -0.14389 0.14210 RFO step: Lambda0=2.678802881D-09 Lambda=-5.92527028D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053786 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00001 0.00000 0.00002 0.00002 2.60739 R2 2.66664 -0.00002 0.00000 -0.00004 -0.00004 2.66660 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 3.99638 -0.00001 0.00000 -0.00039 -0.00039 3.99599 R5 2.05140 0.00000 0.00000 0.00003 0.00003 2.05143 R6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R8 4.40859 -0.00001 0.00000 -0.00003 -0.00003 4.40857 R9 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R10 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R11 3.99606 -0.00001 0.00000 0.00047 0.00047 3.99653 R12 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R13 4.40849 0.00000 0.00000 -0.00024 -0.00024 4.40825 R14 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R15 2.60733 0.00003 0.00000 0.00003 0.00003 2.60736 R16 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29957 0.00000 0.00000 0.00079 0.00079 4.30036 A1 2.10682 0.00001 0.00000 0.00001 0.00001 2.10683 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A4 1.74410 0.00000 0.00000 -0.00007 -0.00007 1.74403 A5 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A6 2.11110 0.00000 0.00000 0.00005 0.00005 2.11115 A7 1.78132 0.00000 0.00000 -0.00014 -0.00014 1.78118 A8 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97861 A9 1.91801 0.00000 0.00000 -0.00026 -0.00026 1.91775 A10 1.56399 0.00000 0.00000 0.00002 0.00002 1.56400 A11 1.57198 0.00000 0.00000 0.00037 0.00037 1.57235 A12 1.72151 0.00000 0.00000 -0.00067 -0.00067 1.72083 A13 2.11014 0.00000 0.00000 0.00002 0.00002 2.11016 A14 2.10573 0.00000 0.00000 0.00000 0.00000 2.10572 A15 2.04277 0.00000 0.00000 0.00049 0.00049 2.04326 A16 1.99325 0.00000 0.00000 -0.00007 -0.00007 1.99319 A17 1.91778 0.00000 0.00000 0.00026 0.00026 1.91805 A18 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A19 1.72080 0.00000 0.00000 0.00063 0.00063 1.72143 A20 2.10572 0.00000 0.00000 0.00001 0.00001 2.10572 A21 1.56409 -0.00001 0.00000 -0.00015 -0.00015 1.56393 A22 1.57238 0.00000 0.00000 -0.00044 -0.00044 1.57194 A23 1.28266 0.00000 0.00000 -0.00053 -0.00053 1.28213 A24 1.99315 0.00000 0.00000 0.00012 0.00012 1.99327 A25 2.04330 0.00000 0.00000 -0.00052 -0.00052 2.04279 A26 1.74400 -0.00001 0.00000 -0.00001 -0.00001 1.74400 A27 1.78111 0.00001 0.00000 0.00040 0.00040 1.78151 A28 2.12526 -0.00001 0.00000 -0.00004 -0.00004 2.12522 A29 2.11115 0.00000 0.00000 -0.00005 -0.00005 2.11110 A30 1.97856 0.00000 0.00000 0.00007 0.00007 1.97864 A31 2.10683 0.00000 0.00000 0.00003 0.00003 2.10686 A32 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A33 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A34 1.42012 0.00000 0.00000 -0.00052 -0.00052 1.41959 D1 -1.04052 0.00000 0.00000 -0.00038 -0.00038 -1.04090 D2 0.58453 0.00000 0.00000 -0.00023 -0.00023 0.58431 D3 -2.97145 0.00000 0.00000 -0.00017 -0.00017 -2.97162 D4 1.91886 0.00000 0.00000 -0.00037 -0.00037 1.91849 D5 -2.73927 0.00000 0.00000 -0.00022 -0.00022 -2.73949 D6 -0.01207 0.00000 0.00000 -0.00016 -0.00016 -0.01223 D7 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 D8 2.96254 0.00000 0.00000 0.00012 0.00012 2.96266 D9 -2.96251 0.00000 0.00000 -0.00006 -0.00006 -2.96257 D10 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00006 D11 0.90817 0.00000 0.00000 0.00107 0.00107 0.90924 D12 3.05382 0.00000 0.00000 0.00104 0.00104 3.05486 D13 -1.23611 0.00000 0.00000 0.00097 0.00097 -1.23514 D14 3.08719 0.00000 0.00000 0.00104 0.00104 3.08824 D15 -1.05034 0.00000 0.00000 0.00102 0.00102 -1.04933 D16 0.94291 0.00000 0.00000 0.00095 0.00095 0.94386 D17 -2.14210 0.00000 0.00000 -0.00030 -0.00030 -2.14240 D18 1.38510 0.00000 0.00000 -0.00037 -0.00037 1.38474 D19 0.00074 0.00000 0.00000 -0.00120 -0.00120 -0.00046 D20 1.78121 0.00000 0.00000 -0.00122 -0.00122 1.77999 D21 0.45739 0.00000 0.00000 -0.00097 -0.00097 0.45642 D22 -1.78800 0.00000 0.00000 -0.00084 -0.00084 -1.78884 D23 -0.45615 0.00000 0.00000 -0.00098 -0.00098 -0.45713 D24 1.32431 0.00000 0.00000 -0.00099 -0.00099 1.32332 D25 0.00049 0.00000 0.00000 -0.00074 -0.00074 -0.00025 D26 -2.24490 0.00000 0.00000 -0.00061 -0.00061 -2.24551 D27 -1.77974 0.00000 0.00000 -0.00106 -0.00106 -1.78080 D28 0.00072 0.00000 0.00000 -0.00107 -0.00107 -0.00035 D29 -1.32310 0.00000 0.00000 -0.00082 -0.00082 -1.32392 D30 2.71470 0.00000 0.00000 -0.00069 -0.00069 2.71401 D31 1.78915 0.00000 0.00000 -0.00092 -0.00092 1.78824 D32 -2.71357 -0.00001 0.00000 -0.00093 -0.00093 -2.71450 D33 2.24580 0.00000 0.00000 -0.00068 -0.00068 2.24512 D34 0.00041 0.00000 0.00000 -0.00055 -0.00055 -0.00014 D35 -2.15362 0.00000 0.00000 0.00098 0.00098 -2.15264 D36 -0.90947 0.00000 0.00000 0.00108 0.00108 -0.90839 D37 -3.08845 0.00000 0.00000 0.00099 0.00099 -3.08746 D38 -3.05512 0.00000 0.00000 0.00108 0.00108 -3.05404 D39 1.04909 0.00000 0.00000 0.00100 0.00100 1.05009 D40 1.23492 0.00000 0.00000 0.00096 0.00096 1.23587 D41 -0.94406 0.00000 0.00000 0.00087 0.00087 -0.94319 D42 1.04081 0.00000 0.00000 -0.00035 -0.00035 1.04047 D43 -1.91843 0.00000 0.00000 -0.00053 -0.00053 -1.91896 D44 -0.58432 0.00000 0.00000 0.00008 0.00008 -0.58423 D45 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D46 2.97144 0.00001 0.00000 0.00012 0.00012 2.97156 D47 0.01220 0.00000 0.00000 -0.00006 -0.00006 0.01214 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002022 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.828692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178077 -0.836555 -0.298582 2 6 0 -0.238552 -1.441613 0.510716 3 6 0 1.521062 -0.534377 -0.232359 4 6 0 1.374900 0.839610 -0.238003 5 6 0 -0.537298 1.363007 0.498370 6 6 0 -1.327538 0.566600 -0.304736 7 1 0 -1.695896 -1.415298 -1.062974 8 1 0 0.022872 -1.037386 1.483709 9 1 0 2.094264 -1.029482 0.541444 10 1 0 1.830182 1.450440 0.531437 11 1 0 -0.197383 1.031428 1.474551 12 1 0 -1.954993 1.016617 -1.073613 13 1 0 -0.536191 2.439108 0.386303 14 1 0 1.166181 1.368997 -1.159844 15 1 0 1.429048 -1.103314 -1.149669 16 1 0 -0.010675 -2.494274 0.408077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379770 0.000000 3 C 2.716809 2.114587 0.000000 4 C 3.054651 2.892713 1.381751 0.000000 5 C 2.425655 2.820513 2.893247 2.114874 0.000000 6 C 1.411106 2.425649 3.054818 2.717013 1.379754 7 H 1.089668 2.145005 3.437261 3.898074 3.391035 8 H 2.158511 1.085568 2.332912 2.883641 2.654538 9 H 3.383944 2.369140 1.082802 2.149076 3.556821 10 H 3.868966 3.555848 2.149055 1.082789 2.369324 11 H 2.755924 2.654544 2.884153 2.332747 1.085549 12 H 2.153721 3.391041 3.898236 3.437697 2.144987 13 H 3.407500 3.894107 3.668331 2.569129 1.081922 14 H 3.331933 3.558592 2.146859 1.083330 2.377299 15 H 2.755470 2.377438 1.083334 2.146863 3.558833 16 H 2.147144 1.081923 2.568574 3.667700 3.894111 6 7 8 9 10 6 C 0.000000 7 H 2.153725 0.000000 8 H 2.755888 3.095574 0.000000 9 H 3.869396 4.133803 2.275651 0.000000 10 H 3.384015 4.815374 3.219078 2.493963 0.000000 11 H 2.158513 3.830279 2.080525 3.220199 2.275094 12 H 1.089672 2.445701 3.830244 4.815746 4.134239 13 H 2.147103 4.278057 3.688206 4.355971 2.568706 14 H 2.755664 3.994142 3.753160 3.083573 1.818780 15 H 3.331861 3.141676 2.986027 1.818743 3.083616 16 H 3.407519 2.483577 1.811252 2.567911 4.354852 11 12 13 14 15 11 H 0.000000 12 H 3.095569 0.000000 13 H 1.811253 2.483513 0.000000 14 H 2.985514 3.142186 2.536490 0.000000 15 H 3.753522 3.993948 4.332451 2.486268 0.000000 16 H 3.688197 4.278099 4.961341 4.332232 2.536562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259117 0.707420 -0.285030 2 6 0 0.377431 1.410667 0.509853 3 6 0 -1.457453 0.688867 -0.254140 4 6 0 -1.455487 -0.692883 -0.253874 5 6 0 0.381849 -1.409843 0.509577 6 6 0 1.261325 -0.703684 -0.285145 7 1 0 1.844453 1.225700 -1.044070 8 1 0 0.062568 1.040078 1.480411 9 1 0 -1.985866 1.244381 0.510480 10 1 0 -1.982049 -1.249579 0.511145 11 1 0 0.065715 -1.040445 1.480155 12 1 0 1.848334 -1.219997 -1.044241 13 1 0 0.269853 -2.480420 0.400601 14 1 0 -1.291182 -1.245083 -1.171307 15 1 0 -1.294588 1.241182 -1.171766 16 1 0 0.262065 2.480915 0.401142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991532 3.8661914 2.4556537 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469726531 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.000001 -0.001135 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860189290 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0054 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 -0.000003726 -0.000000747 -0.000001494 2 6 0.000007762 -0.000005137 -0.000000541 3 6 -0.000007042 -0.000003240 0.000009076 4 6 0.000007836 0.000012488 -0.000009827 5 6 -0.000002744 -0.000002697 0.000003844 6 6 -0.000001560 -0.000002551 -0.000005337 7 1 -0.000000649 -0.000000181 0.000000497 8 1 0.000002783 -0.000000348 -0.000004025 9 1 -0.000001870 0.000002885 0.000002354 10 1 0.000003356 0.000001334 -0.000000277 11 1 -0.000000220 0.000000284 0.000003871 12 1 0.000000841 -0.000000279 -0.000001191 13 1 0.000006366 -0.000001532 -0.000000308 14 1 -0.000002892 0.000001606 0.000002201 15 1 -0.000002975 -0.000000065 0.000000293 16 1 -0.000005266 -0.000001821 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012488 RMS 0.000004080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007493 RMS 0.000002347 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.08938 0.00133 0.00520 0.00659 0.00830 Eigenvalues --- 0.01244 0.01332 0.01533 0.01608 0.01857 Eigenvalues --- 0.02086 0.02330 0.02594 0.02770 0.03064 Eigenvalues --- 0.03413 0.03954 0.04291 0.04807 0.05401 Eigenvalues --- 0.05828 0.06211 0.06559 0.07977 0.09316 Eigenvalues --- 0.10749 0.10981 0.12104 0.21785 0.22702 Eigenvalues --- 0.24994 0.26105 0.26433 0.27080 0.27236 Eigenvalues --- 0.27337 0.27682 0.27936 0.40086 0.60985 Eigenvalues --- 0.62436 0.68814 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.56855 0.49757 0.22589 0.20064 -0.18514 A34 D5 D30 R2 D32 1 0.16754 -0.16361 0.14964 0.14246 -0.14171 RFO step: Lambda0=7.400344226D-11 Lambda=-2.03180042D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017596 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60737 R2 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99599 0.00000 0.00000 0.00028 0.00028 3.99627 R5 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.61113 0.00001 0.00000 0.00000 0.00000 2.61114 R8 4.40857 0.00000 0.00000 -0.00021 -0.00021 4.40836 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R11 3.99653 0.00000 0.00000 -0.00029 -0.00029 3.99624 R12 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 R13 4.40825 0.00000 0.00000 0.00017 0.00017 4.40843 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.60736 0.00001 0.00000 0.00002 0.00002 2.60737 R16 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R17 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.30036 0.00000 0.00000 -0.00045 -0.00045 4.29991 A1 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A4 1.74403 0.00000 0.00000 -0.00004 -0.00004 1.74399 A5 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A6 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A7 1.78118 0.00000 0.00000 0.00022 0.00022 1.78139 A8 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A9 1.91775 0.00001 0.00000 0.00017 0.00017 1.91793 A10 1.56400 0.00000 0.00000 -0.00001 -0.00001 1.56399 A11 1.57235 0.00000 0.00000 -0.00025 -0.00025 1.57211 A12 1.72083 0.00000 0.00000 0.00027 0.00027 1.72110 A13 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A14 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A15 2.04326 0.00000 0.00000 -0.00026 -0.00026 2.04300 A16 1.99319 0.00000 0.00000 0.00005 0.00005 1.99324 A17 1.91805 -0.00001 0.00000 -0.00018 -0.00018 1.91787 A18 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11013 A19 1.72143 -0.00001 0.00000 -0.00026 -0.00026 1.72117 A20 2.10572 0.00000 0.00000 0.00003 0.00003 2.10575 A21 1.56393 0.00000 0.00000 0.00013 0.00013 1.56406 A22 1.57194 0.00000 0.00000 0.00013 0.00013 1.57207 A23 1.28213 0.00000 0.00000 0.00022 0.00022 1.28235 A24 1.99327 0.00000 0.00000 -0.00004 -0.00004 1.99323 A25 2.04279 0.00000 0.00000 0.00014 0.00014 2.04293 A26 1.74400 0.00000 0.00000 0.00005 0.00005 1.74404 A27 1.78151 -0.00001 0.00000 -0.00024 -0.00024 1.78128 A28 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A29 2.11110 0.00000 0.00000 0.00002 0.00002 2.11112 A30 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A31 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A32 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A33 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A34 1.41959 0.00000 0.00000 0.00032 0.00032 1.41991 D1 -1.04090 0.00000 0.00000 0.00025 0.00025 -1.04065 D2 0.58431 0.00000 0.00000 -0.00005 -0.00005 0.58426 D3 -2.97162 0.00000 0.00000 0.00002 0.00002 -2.97160 D4 1.91849 0.00000 0.00000 0.00027 0.00027 1.91875 D5 -2.73949 0.00000 0.00000 -0.00004 -0.00004 -2.73953 D6 -0.01223 0.00000 0.00000 0.00003 0.00003 -0.01220 D7 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D8 2.96266 0.00000 0.00000 -0.00013 -0.00013 2.96253 D9 -2.96257 0.00000 0.00000 -0.00011 -0.00011 -2.96268 D10 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D11 0.90924 0.00000 0.00000 -0.00029 -0.00029 0.90895 D12 3.05486 0.00000 0.00000 -0.00028 -0.00028 3.05458 D13 -1.23514 0.00000 0.00000 -0.00023 -0.00023 -1.23537 D14 3.08824 0.00000 0.00000 -0.00024 -0.00024 3.08799 D15 -1.04933 0.00000 0.00000 -0.00024 -0.00024 -1.04957 D16 0.94386 0.00000 0.00000 -0.00019 -0.00019 0.94367 D17 -2.14240 0.00000 0.00000 0.00026 0.00026 -2.14214 D18 1.38474 0.00000 0.00000 0.00020 0.00020 1.38494 D19 -0.00046 0.00000 0.00000 0.00029 0.00029 -0.00017 D20 1.77999 0.00000 0.00000 0.00032 0.00032 1.78031 D21 0.45642 0.00000 0.00000 0.00022 0.00022 0.45664 D22 -1.78884 0.00000 0.00000 0.00023 0.00023 -1.78861 D23 -0.45713 0.00000 0.00000 0.00021 0.00021 -0.45692 D24 1.32332 0.00000 0.00000 0.00024 0.00024 1.32355 D25 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 D26 -2.24551 0.00000 0.00000 0.00015 0.00015 -2.24536 D27 -1.78080 0.00000 0.00000 0.00020 0.00020 -1.78059 D28 -0.00035 0.00000 0.00000 0.00024 0.00024 -0.00011 D29 -1.32392 0.00000 0.00000 0.00013 0.00013 -1.32379 D30 2.71401 0.00000 0.00000 0.00015 0.00015 2.71415 D31 1.78824 0.00000 0.00000 0.00010 0.00010 1.78834 D32 -2.71450 0.00000 0.00000 0.00014 0.00014 -2.71437 D33 2.24512 0.00000 0.00000 0.00003 0.00003 2.24515 D34 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00010 D35 -2.15264 0.00000 0.00000 -0.00026 -0.00026 -2.15290 D36 -0.90839 0.00000 0.00000 -0.00029 -0.00029 -0.90868 D37 -3.08746 0.00000 0.00000 -0.00024 -0.00024 -3.08770 D38 -3.05404 0.00000 0.00000 -0.00028 -0.00028 -3.05432 D39 1.05009 0.00000 0.00000 -0.00024 -0.00024 1.04985 D40 1.23587 0.00000 0.00000 -0.00024 -0.00024 1.23563 D41 -0.94319 0.00000 0.00000 -0.00019 -0.00019 -0.94338 D42 1.04047 0.00000 0.00000 0.00025 0.00025 1.04072 D43 -1.91896 0.00000 0.00000 0.00028 0.00028 -1.91868 D44 -0.58423 0.00000 0.00000 -0.00005 -0.00005 -0.58428 D45 2.73953 0.00000 0.00000 -0.00002 -0.00002 2.73951 D46 2.97156 0.00000 0.00000 0.00000 0.00000 2.97156 D47 0.01214 0.00000 0.00000 0.00003 0.00003 0.01217 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.012200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3329 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1149 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,9) 2.2757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7125 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1412 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9254 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.7632 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.9597 -DE/DX = 0.0 ! ! A7 A(3,2,16) 102.0539 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3659 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8792 -DE/DX = 0.0 ! ! A10 A(2,3,9) 89.6107 -DE/DX = 0.0 ! ! A11 A(2,3,15) 90.0891 -DE/DX = 0.0 ! ! A12 A(4,3,8) 98.5965 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.9033 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.649 -DE/DX = 0.0 ! ! A15 A(8,3,15) 117.07 -DE/DX = 0.0 ! ! A16 A(9,3,15) 114.2012 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.896 -DE/DX = 0.0 ! ! A18 A(3,4,10) 120.9023 -DE/DX = 0.0 ! ! A19 A(3,4,11) 98.6306 -DE/DX = 0.0 ! ! A20 A(3,4,14) 120.649 -DE/DX = 0.0 ! ! A21 A(5,4,10) 89.6069 -DE/DX = 0.0 ! ! A22 A(5,4,14) 90.0657 -DE/DX = 0.0 ! ! A23 A(10,4,11) 73.4608 -DE/DX = 0.0 ! ! A24 A(10,4,14) 114.2062 -DE/DX = 0.0 ! ! A25 A(11,4,14) 117.0431 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9236 -DE/DX = 0.0 ! ! A27 A(4,5,13) 102.0732 -DE/DX = 0.0 ! ! A28 A(6,5,11) 121.7662 -DE/DX = 0.0 ! ! A29 A(6,5,13) 120.9573 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3677 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7141 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3414 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1406 -DE/DX = 0.0 ! ! A34 A(2,8,9) 81.3366 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6391 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 33.4784 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -170.2611 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9212 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -156.9612 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -0.7008 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7478 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7428 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0036 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0954 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 175.0306 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -70.7683 -DE/DX = 0.0 ! ! D14 D(16,2,3,4) 176.9428 -DE/DX = 0.0 ! ! D15 D(16,2,3,9) -60.122 -DE/DX = 0.0 ! ! D16 D(16,2,3,15) 54.0791 -DE/DX = 0.0 ! ! D17 D(1,2,8,9) -122.7505 -DE/DX = 0.0 ! ! D18 D(16,2,8,9) 79.3396 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0263 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 101.9858 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 26.1511 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -102.4929 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -26.1916 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) 75.8205 -DE/DX = 0.0 ! ! D25 D(8,3,4,11) -0.0142 -DE/DX = 0.0 ! ! D26 D(8,3,4,14) -128.6582 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -102.0322 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0201 -DE/DX = 0.0 ! ! D29 D(9,3,4,11) -75.8548 -DE/DX = 0.0 ! ! D30 D(9,3,4,14) 155.5012 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 102.4585 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -155.5295 -DE/DX = 0.0 ! ! D33 D(15,3,4,11) 128.6358 -DE/DX = 0.0 ! ! D34 D(15,3,4,14) -0.0082 -DE/DX = 0.0 ! ! D35 D(9,3,8,2) -123.3373 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -52.0472 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -176.8983 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -174.9834 -DE/DX = 0.0 ! ! D39 D(10,4,5,13) 60.1655 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) 70.8103 -DE/DX = 0.0 ! ! D41 D(14,4,5,13) -54.0408 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 59.6144 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -109.9481 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) -33.4741 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 156.9634 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) 170.258 -DE/DX = 0.0 ! ! D47 D(13,5,6,12) 0.6955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178077 -0.836555 -0.298582 2 6 0 -0.238552 -1.441613 0.510716 3 6 0 1.521062 -0.534377 -0.232359 4 6 0 1.374900 0.839610 -0.238003 5 6 0 -0.537298 1.363007 0.498370 6 6 0 -1.327538 0.566600 -0.304736 7 1 0 -1.695896 -1.415298 -1.062974 8 1 0 0.022872 -1.037386 1.483709 9 1 0 2.094264 -1.029482 0.541444 10 1 0 1.830182 1.450440 0.531437 11 1 0 -0.197383 1.031428 1.474551 12 1 0 -1.954993 1.016617 -1.073613 13 1 0 -0.536191 2.439108 0.386303 14 1 0 1.166181 1.368997 -1.159844 15 1 0 1.429048 -1.103314 -1.149669 16 1 0 -0.010675 -2.494274 0.408077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379770 0.000000 3 C 2.716809 2.114587 0.000000 4 C 3.054651 2.892713 1.381751 0.000000 5 C 2.425655 2.820513 2.893247 2.114874 0.000000 6 C 1.411106 2.425649 3.054818 2.717013 1.379754 7 H 1.089668 2.145005 3.437261 3.898074 3.391035 8 H 2.158511 1.085568 2.332912 2.883641 2.654538 9 H 3.383944 2.369140 1.082802 2.149076 3.556821 10 H 3.868966 3.555848 2.149055 1.082789 2.369324 11 H 2.755924 2.654544 2.884153 2.332747 1.085549 12 H 2.153721 3.391041 3.898236 3.437697 2.144987 13 H 3.407500 3.894107 3.668331 2.569129 1.081922 14 H 3.331933 3.558592 2.146859 1.083330 2.377299 15 H 2.755470 2.377438 1.083334 2.146863 3.558833 16 H 2.147144 1.081923 2.568574 3.667700 3.894111 6 7 8 9 10 6 C 0.000000 7 H 2.153725 0.000000 8 H 2.755888 3.095574 0.000000 9 H 3.869396 4.133803 2.275651 0.000000 10 H 3.384015 4.815374 3.219078 2.493963 0.000000 11 H 2.158513 3.830279 2.080525 3.220199 2.275094 12 H 1.089672 2.445701 3.830244 4.815746 4.134239 13 H 2.147103 4.278057 3.688206 4.355971 2.568706 14 H 2.755664 3.994142 3.753160 3.083573 1.818780 15 H 3.331861 3.141676 2.986027 1.818743 3.083616 16 H 3.407519 2.483577 1.811252 2.567911 4.354852 11 12 13 14 15 11 H 0.000000 12 H 3.095569 0.000000 13 H 1.811253 2.483513 0.000000 14 H 2.985514 3.142186 2.536490 0.000000 15 H 3.753522 3.993948 4.332451 2.486268 0.000000 16 H 3.688197 4.278099 4.961341 4.332232 2.536562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259117 0.707420 -0.285030 2 6 0 0.377431 1.410667 0.509853 3 6 0 -1.457453 0.688867 -0.254140 4 6 0 -1.455487 -0.692883 -0.253874 5 6 0 0.381849 -1.409843 0.509577 6 6 0 1.261325 -0.703684 -0.285145 7 1 0 1.844453 1.225700 -1.044070 8 1 0 0.062568 1.040078 1.480411 9 1 0 -1.985866 1.244381 0.510480 10 1 0 -1.982049 -1.249579 0.511145 11 1 0 0.065715 -1.040445 1.480155 12 1 0 1.848334 -1.219997 -1.044241 13 1 0 0.269853 -2.480420 0.400601 14 1 0 -1.291182 -1.245083 -1.171307 15 1 0 -1.294588 1.241182 -1.171766 16 1 0 0.262065 2.480915 0.401142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991532 3.8661914 2.4556537 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30388 0.28796 -0.26962 0.18320 2 1PX -0.08908 -0.01600 -0.08342 -0.15020 0.01584 3 1PY -0.06865 0.06950 0.20449 0.20370 0.12112 4 1PZ 0.05900 -0.01158 0.06472 0.17740 0.00874 5 2 C 1S 0.34939 -0.08909 0.47060 0.36868 0.04131 6 1PX 0.04162 -0.11789 0.05607 -0.05860 0.16481 7 1PY -0.09838 0.03964 0.01121 0.08485 -0.02287 8 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 9 3 C 1S 0.27705 0.50624 0.11910 -0.12801 -0.40900 10 1PX 0.04602 -0.04463 0.03273 0.05726 0.03736 11 1PY -0.06278 -0.14405 0.08528 0.08323 -0.27840 12 1PZ 0.01258 -0.00507 0.01094 0.06220 0.00326 13 4 C 1S 0.27703 0.50613 -0.11960 -0.12799 0.40901 14 1PX 0.04583 -0.04507 -0.03290 0.05750 -0.03654 15 1PY 0.06293 0.14399 0.08505 -0.08306 -0.27848 16 1PZ 0.01254 -0.00513 -0.01092 0.06220 -0.00313 17 5 C 1S 0.34933 -0.08954 -0.47056 0.36867 -0.04136 18 1PX 0.04132 -0.11778 -0.05600 -0.05835 -0.16474 19 1PY 0.09853 -0.04000 0.01104 -0.08505 -0.02328 20 1PZ -0.05783 0.03550 0.05755 0.12101 0.05072 21 6 C 1S 0.42076 -0.30415 -0.28772 -0.26962 -0.18318 22 1PX -0.08928 -0.01569 0.08280 -0.14957 -0.01622 23 1PY 0.06837 -0.06936 0.20482 -0.20420 0.12115 24 1PZ 0.05900 -0.01165 -0.06468 0.17736 -0.00868 25 7 H 1S 0.13872 -0.12356 0.13524 -0.18306 0.11909 26 8 H 1S 0.16154 -0.00768 0.17523 0.23629 -0.03392 27 9 H 1S 0.11321 0.21072 0.07923 -0.01904 -0.28971 28 10 H 1S 0.11320 0.21065 -0.07943 -0.01903 0.28971 29 11 H 1S 0.16152 -0.00783 -0.17525 0.23629 0.03400 30 12 H 1S 0.13872 -0.12369 -0.13514 -0.18306 -0.11912 31 13 H 1S 0.12143 -0.01640 -0.22680 0.21651 0.00730 32 14 H 1S 0.11891 0.19660 -0.08218 -0.05940 0.27195 33 15 H 1S 0.11892 0.19667 0.08196 -0.05943 -0.27196 34 16 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.28060 0.00134 0.02509 -0.01992 -0.01968 2 1PX -0.07018 0.12975 0.20773 0.18693 0.14004 3 1PY -0.16681 0.29744 -0.03766 -0.28581 0.05551 4 1PZ 0.11743 -0.23160 -0.13236 -0.16012 -0.07063 5 2 C 1S 0.23978 0.06016 -0.00928 -0.00421 0.02882 6 1PX -0.15008 0.01495 -0.08328 -0.24095 -0.00975 7 1PY 0.11885 0.34629 0.09858 0.04783 0.04838 8 1PZ 0.25310 -0.15527 0.15877 0.30683 0.14804 9 3 C 1S -0.14379 0.01026 -0.00303 -0.02073 0.02212 10 1PX 0.03195 -0.00572 -0.20028 0.10954 0.11653 11 1PY -0.09365 0.09563 0.04448 0.19093 -0.56121 12 1PZ 0.04985 -0.13625 0.42615 -0.22207 -0.02974 13 4 C 1S 0.14379 0.01043 -0.00307 -0.02076 0.02204 14 1PX -0.03173 -0.00550 -0.20009 0.11010 0.11491 15 1PY -0.09366 -0.09581 -0.04485 -0.19069 0.56155 16 1PZ -0.04959 -0.13629 0.42622 -0.22201 -0.03006 17 5 C 1S -0.23983 0.06005 -0.00918 -0.00423 0.02873 18 1PX 0.14971 0.01603 -0.08295 -0.24083 -0.00975 19 1PY 0.11949 -0.34616 -0.09886 -0.04850 -0.04971 20 1PZ -0.25296 -0.15545 0.15887 0.30682 0.14770 21 6 C 1S 0.28061 0.00141 0.02502 -0.01987 -0.01988 22 1PX 0.07073 0.13071 0.20757 0.18603 0.14052 23 1PY -0.16645 -0.29703 0.03838 0.28640 -0.05505 24 1PZ -0.11739 -0.23170 -0.13228 -0.16007 -0.07107 25 7 H 1S -0.25964 0.24388 0.13835 0.04719 0.10212 26 8 H 1S 0.24397 -0.14801 0.10457 0.23684 0.10555 27 9 H 1S -0.07761 -0.02120 0.28216 -0.07454 -0.25517 28 10 H 1S 0.07768 -0.02113 0.28216 -0.07457 -0.25524 29 11 H 1S -0.24390 -0.14810 0.10469 0.23687 0.10504 30 12 H 1S 0.25959 0.24396 0.13825 0.04723 0.10235 31 13 H 1S -0.18747 0.26310 0.05771 0.03520 0.03436 32 14 H 1S 0.12465 0.11921 -0.24210 0.19874 -0.17005 33 15 H 1S -0.12482 0.11904 -0.24206 0.19876 -0.17007 34 16 H 1S 0.18737 0.26318 0.05770 0.03532 0.03343 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06370 0.02328 -0.06553 0.04693 -0.02031 2 1PX 0.14290 0.28511 -0.25028 0.04278 -0.14720 3 1PY 0.00442 0.18535 -0.02508 -0.38702 0.00541 4 1PZ -0.20143 0.27559 0.20745 0.19859 0.13740 5 2 C 1S -0.05070 -0.00718 0.05266 0.00575 0.01051 6 1PX -0.08825 0.31271 0.11472 0.07388 0.10579 7 1PY 0.48459 -0.04587 0.01137 0.33011 0.05683 8 1PZ -0.11744 0.22715 -0.29404 -0.03761 -0.23673 9 3 C 1S -0.02233 0.01004 0.00113 0.00355 0.00033 10 1PX 0.00049 -0.30369 0.11839 -0.16833 -0.15844 11 1PY -0.00426 0.03369 0.00208 -0.10890 0.00082 12 1PZ -0.04548 -0.18876 -0.27033 -0.04912 0.37583 13 4 C 1S 0.02238 0.01004 -0.00106 0.00359 -0.00034 14 1PX -0.00005 -0.30281 -0.11988 -0.16853 0.15858 15 1PY -0.00279 -0.03462 0.00159 0.10839 0.00111 16 1PZ 0.04544 -0.19027 0.26929 -0.04942 -0.37578 17 5 C 1S 0.05077 -0.00686 -0.05271 0.00571 -0.01050 18 1PX 0.08673 0.31313 -0.11291 0.07462 -0.10613 19 1PY 0.48478 0.04685 0.01145 -0.32970 0.05696 20 1PZ 0.11780 0.22538 0.29541 -0.03709 0.23678 21 6 C 1S 0.06364 0.02289 0.06562 0.04700 0.02025 22 1PX -0.14266 0.28416 0.25208 0.04194 0.14711 23 1PY 0.00369 -0.18434 -0.02573 0.38711 0.00535 24 1PZ 0.20125 0.27676 -0.20594 0.19829 -0.13768 25 7 H 1S 0.12708 0.05528 -0.27236 -0.22269 -0.16173 26 8 H 1S -0.18659 0.09186 -0.20015 -0.15872 -0.18439 27 9 H 1S -0.03530 0.02565 -0.20536 -0.00873 0.28239 28 10 H 1S 0.03463 0.02437 0.20549 -0.00894 -0.28242 29 11 H 1S 0.18678 0.09067 0.20080 -0.15826 0.18461 30 12 H 1S -0.12682 0.05367 0.27289 -0.22226 0.16205 31 13 H 1S -0.34733 -0.08484 -0.05416 0.26959 -0.06276 32 14 H 1S -0.02470 0.09226 -0.19950 -0.03120 0.27943 33 15 H 1S 0.02424 0.09111 0.20005 -0.03144 -0.27947 34 16 H 1S 0.34737 -0.08508 0.05345 0.26978 0.06236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.00055 0.00637 -0.00426 0.01677 0.05368 2 1PX -0.20341 0.34365 -0.22915 0.34339 0.30370 3 1PY -0.03539 0.02267 -0.04770 0.00975 0.00335 4 1PZ -0.25141 0.29891 -0.20930 0.29227 0.29854 5 2 C 1S 0.05713 -0.04500 -0.08128 -0.01829 0.04927 6 1PX -0.46737 0.03935 0.47959 -0.02971 -0.34789 7 1PY -0.16041 0.03973 0.14540 0.00653 -0.09876 8 1PZ -0.26473 -0.04011 0.28364 -0.02120 -0.17995 9 3 C 1S -0.02489 0.07536 0.04527 0.07018 -0.05851 10 1PX 0.22225 0.47514 0.21345 0.48726 -0.34843 11 1PY -0.02142 0.10093 0.04241 0.07108 -0.05685 12 1PZ 0.11057 0.18483 0.09064 0.19710 -0.14652 13 4 C 1S 0.02622 0.07488 0.04545 -0.07005 0.05846 14 1PX -0.21367 0.47946 0.21477 -0.48708 0.34853 15 1PY -0.02397 -0.09907 -0.04189 0.06950 -0.05579 16 1PZ -0.10727 0.18668 0.09105 -0.19685 0.14639 17 5 C 1S -0.05793 -0.04393 -0.08131 0.01813 -0.04924 18 1PX 0.46860 0.03109 0.48003 0.03075 0.34805 19 1PY -0.15971 -0.03678 -0.14399 0.00632 -0.09767 20 1PZ 0.26403 -0.04491 0.28362 0.02185 0.17986 21 6 C 1S -0.00042 0.00637 -0.00424 -0.01678 -0.05367 22 1PX 0.20974 0.33991 -0.22865 -0.34388 -0.30368 23 1PY -0.03516 -0.02101 0.04700 0.00882 0.00243 24 1PZ 0.25682 0.29433 -0.20876 -0.29273 -0.29852 25 7 H 1S 0.05367 -0.00712 -0.03354 -0.01102 -0.00100 26 8 H 1S 0.00575 -0.09709 0.01211 -0.07273 -0.01734 27 9 H 1S -0.05212 0.01059 0.04863 -0.04304 -0.00079 28 10 H 1S 0.05227 0.00959 0.04847 0.04308 0.00080 29 11 H 1S -0.00750 -0.09699 0.01194 0.07277 0.01733 30 12 H 1S -0.05380 -0.00618 -0.03356 0.01093 0.00101 31 13 H 1S 0.04139 0.00838 0.00709 0.00183 -0.02127 32 14 H 1S 0.07591 0.02286 0.04272 0.03134 -0.00197 33 15 H 1S -0.07541 0.02414 0.04276 -0.03122 0.00194 34 16 H 1S -0.04125 0.00906 0.00709 -0.00188 0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07219 0.00630 0.02407 -0.24190 2 1PX -0.05807 -0.29679 -0.00660 -0.00120 0.07247 3 1PY 0.56915 0.06173 -0.03698 0.01733 -0.15053 4 1PZ 0.04745 0.29522 -0.00629 0.00460 -0.06969 5 2 C 1S -0.03957 -0.14403 0.02911 -0.01873 0.14531 6 1PX -0.13041 -0.22035 0.00102 -0.00927 0.10995 7 1PY 0.22573 0.08886 0.00205 0.03995 -0.40384 8 1PZ 0.02707 0.31197 0.00546 -0.01828 0.07997 9 3 C 1S -0.01087 0.00309 -0.20521 -0.02451 0.01612 10 1PX -0.00028 0.01144 -0.06871 0.17243 0.00050 11 1PY 0.02359 0.00183 0.62734 -0.02241 0.01626 12 1PZ -0.00048 -0.00453 -0.02698 -0.39929 -0.04772 13 4 C 1S 0.01088 0.00309 0.20511 -0.02533 0.01628 14 1PX 0.00020 0.01141 0.06761 0.17188 0.00048 15 1PY 0.02358 -0.00189 0.62764 0.02019 -0.01614 16 1PZ 0.00050 -0.00454 0.02509 -0.39934 -0.04767 17 5 C 1S 0.03953 -0.14398 -0.02930 -0.01860 0.14540 18 1PX 0.12965 -0.22005 -0.00112 -0.00912 0.10881 19 1PY 0.22609 -0.08967 0.00182 -0.03999 0.40416 20 1PZ -0.02697 0.31185 -0.00556 -0.01832 0.07983 21 6 C 1S 0.14343 0.07208 -0.00617 0.02410 -0.24207 22 1PX 0.05622 -0.29657 0.00664 -0.00115 0.07212 23 1PY 0.56932 -0.06279 -0.03706 -0.01713 0.15087 24 1PZ -0.04729 0.29517 0.00639 0.00456 -0.06973 25 7 H 1S -0.11074 0.31075 0.01449 -0.02080 0.16606 26 8 H 1S 0.07518 -0.20593 -0.01941 0.03865 -0.28613 27 9 H 1S -0.00910 0.00540 -0.16463 0.41281 0.02801 28 10 H 1S 0.00905 0.00535 0.16631 0.41201 0.02793 29 11 H 1S -0.07519 -0.20586 0.01968 0.03859 -0.28596 30 12 H 1S 0.11078 0.31076 -0.01452 -0.02073 0.16612 31 13 H 1S 0.24691 0.04552 0.02653 -0.02829 0.29821 32 14 H 1S 0.00330 -0.00749 0.16593 -0.36604 -0.06334 33 15 H 1S -0.00328 -0.00744 -0.16743 -0.36544 -0.06332 34 16 H 1S -0.24693 0.04562 -0.02664 -0.02818 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35229 0.34027 -0.00602 0.07367 -0.15114 2 1PX -0.24868 0.13165 0.05839 0.04248 0.07826 3 1PY 0.03085 -0.05510 -0.03318 0.00473 0.28481 4 1PZ 0.17392 -0.15559 -0.08060 -0.07032 -0.10175 5 2 C 1S -0.21341 -0.16704 0.39967 0.00828 -0.18658 6 1PX -0.23205 0.01916 -0.04611 0.01079 0.05132 7 1PY 0.03840 0.11583 0.14271 0.01538 -0.36975 8 1PZ 0.34139 -0.15124 0.14483 0.01113 0.00798 9 3 C 1S -0.00717 -0.08898 0.09918 0.47084 -0.02673 10 1PX 0.01919 0.03848 -0.02264 -0.13196 -0.00504 11 1PY 0.00767 0.02382 0.06792 -0.03122 0.04030 12 1PZ 0.00279 -0.01452 -0.01958 0.06230 0.02913 13 4 C 1S 0.00711 0.08894 0.09921 -0.47073 0.02683 14 1PX -0.01920 -0.03852 -0.02237 0.13202 0.00491 15 1PY 0.00767 0.02374 -0.06790 -0.03096 0.04023 16 1PZ -0.00273 0.01454 -0.01957 -0.06240 -0.02915 17 5 C 1S 0.21326 0.16671 0.39967 -0.00836 0.18665 18 1PX 0.23193 -0.01947 -0.04561 -0.01070 -0.05042 19 1PY 0.03905 0.11583 -0.14258 0.01538 -0.36977 20 1PZ -0.34148 0.15107 0.14480 -0.01126 -0.00760 21 6 C 1S -0.35212 -0.34033 -0.00652 -0.07388 0.15166 22 1PX 0.24862 -0.13155 0.05823 -0.04258 -0.07899 23 1PY 0.03154 -0.05551 0.03317 0.00475 0.28413 24 1PZ -0.17396 0.15568 -0.08047 0.07041 0.10152 25 7 H 1S -0.04831 -0.39972 -0.05198 -0.11407 -0.11064 26 8 H 1S -0.20136 0.31430 -0.32117 0.00311 0.02446 27 9 H 1S 0.00311 0.07167 -0.07826 -0.40775 -0.02329 28 10 H 1S -0.00311 -0.07164 -0.07817 0.40771 0.02320 29 11 H 1S 0.20159 -0.31396 -0.32128 -0.00296 -0.02492 30 12 H 1S 0.04808 0.39986 -0.05159 0.11437 0.10990 31 13 H 1S -0.14855 0.00155 -0.38428 0.00019 -0.43421 32 14 H 1S -0.00434 -0.03592 -0.10353 0.25291 -0.01889 33 15 H 1S 0.00446 0.03596 -0.10350 -0.25309 0.01881 34 16 H 1S 0.14848 -0.00125 -0.38453 -0.00010 0.43429 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29836 -0.01258 0.01767 0.06276 2 1PX -0.06766 0.01042 0.03859 0.19787 3 1PY -0.24332 0.02378 0.01493 0.05241 4 1PZ 0.12816 -0.01409 -0.02875 -0.26127 5 2 C 1S 0.09224 0.00160 0.10189 0.31156 6 1PX 0.12641 0.00448 -0.04619 -0.02328 7 1PY 0.14311 -0.02439 -0.01126 -0.08967 8 1PZ -0.22867 0.01066 0.05691 0.17353 9 3 C 1S -0.04518 0.10615 -0.35959 -0.06460 10 1PX 0.00384 0.16420 0.05197 -0.01036 11 1PY -0.03316 -0.00626 -0.27282 -0.01607 12 1PZ 0.00749 -0.45091 0.04942 -0.00116 13 4 C 1S -0.04492 -0.10909 -0.35883 0.06494 14 1PX 0.00370 -0.16374 0.05259 0.01035 15 1PY 0.03321 -0.00432 0.27305 -0.01630 16 1PZ 0.00743 0.45143 0.04556 0.00113 17 5 C 1S 0.09256 -0.00071 0.10154 -0.31178 18 1PX 0.12685 -0.00480 -0.04618 0.02363 19 1PY -0.14333 -0.02435 0.01128 -0.08960 20 1PZ -0.22880 -0.01017 0.05689 -0.17366 21 6 C 1S -0.29805 0.01272 0.01744 -0.06274 22 1PX -0.06848 -0.01017 0.03846 -0.19810 23 1PY 0.24359 0.02362 -0.01497 0.05173 24 1PZ 0.12826 0.01386 -0.02854 0.26132 25 7 H 1S 0.39637 -0.01112 -0.05145 -0.28375 26 8 H 1S 0.17198 -0.01649 -0.12844 -0.38424 27 9 H 1S 0.04089 0.27235 0.33024 0.05579 28 10 H 1S 0.04072 -0.26975 0.33260 -0.05613 29 11 H 1S 0.17205 0.01540 -0.12824 0.38450 30 12 H 1S 0.39642 0.01070 -0.05115 0.28377 31 13 H 1S -0.19956 -0.02467 -0.06147 0.10424 32 14 H 1S 0.04551 0.42791 0.37251 -0.05684 33 15 H 1S 0.04568 -0.42475 0.37595 0.05649 34 16 H 1S -0.19878 0.02408 -0.06185 -0.10413 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05274 1.00949 3 1PY 0.02908 0.02696 0.99318 4 1PZ -0.03461 -0.00518 -0.02305 1.05071 5 2 C 1S 0.29853 -0.36447 0.23824 0.25178 1.12397 6 1PX 0.33441 0.19540 0.30697 0.62786 -0.03123 7 1PY -0.25555 0.34449 -0.06546 -0.12676 0.03044 8 1PZ -0.27040 0.51689 -0.17998 0.07677 0.03545 9 3 C 1S -0.00181 0.02101 0.00432 0.02367 0.01375 10 1PX -0.00221 -0.00774 0.00046 -0.01326 0.13452 11 1PY -0.00068 0.02386 0.00602 0.02093 0.01964 12 1PZ 0.00571 0.00273 0.00785 0.00326 0.04807 13 4 C 1S -0.00625 0.03933 0.00585 0.02949 -0.00427 14 1PX -0.01330 0.21625 0.02355 0.17263 -0.03245 15 1PY 0.00010 -0.02898 -0.00579 -0.02436 0.00087 16 1PZ -0.00548 0.08626 0.01122 0.06740 -0.01398 17 5 C 1S -0.00276 -0.00710 0.00747 -0.01580 -0.03375 18 1PX -0.00239 0.00219 0.02563 -0.02080 0.04144 19 1PY -0.01312 -0.01878 0.01554 -0.00117 -0.02940 20 1PZ -0.00891 -0.01478 -0.00071 -0.01489 0.01851 21 6 C 1S 0.28490 0.01734 -0.48754 0.03084 -0.00276 22 1PX 0.01582 0.36980 -0.01202 0.24240 -0.00708 23 1PY 0.48759 0.01517 -0.64804 0.01682 -0.00749 24 1PZ 0.03093 0.24247 -0.01622 0.31147 -0.01580 25 7 H 1S 0.56720 0.42489 0.38078 -0.56411 -0.01270 26 8 H 1S 0.00167 0.02994 -0.00602 0.00068 0.55216 27 9 H 1S 0.00802 0.03162 0.00800 0.03355 -0.00043 28 10 H 1S 0.00203 -0.00865 -0.00213 -0.00719 0.00896 29 11 H 1S -0.01653 -0.03885 0.01702 -0.03440 0.00452 30 12 H 1S -0.01954 -0.00769 0.01994 -0.01000 0.03982 31 13 H 1S 0.04892 0.00320 -0.06704 0.00972 0.01343 32 14 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00883 33 15 H 1S 0.00072 0.02821 0.00433 0.02077 0.00666 34 16 H 1S -0.01343 0.01604 -0.00249 -0.00266 0.55287 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00277 1.08815 8 1PZ -0.02433 -0.04797 1.07112 9 3 C 1S -0.10896 -0.04843 -0.06671 1.11900 10 1PX -0.39944 -0.14962 -0.22193 -0.01119 1.02288 11 1PY -0.08638 -0.01769 -0.05025 0.05836 -0.00965 12 1PZ -0.17377 -0.05825 -0.09428 -0.00608 -0.03901 13 4 C 1S -0.00870 0.00407 -0.01255 0.30558 0.07466 14 1PX 0.00859 0.00735 -0.01819 0.07330 0.66169 15 1PY 0.02249 0.01022 0.01452 0.49443 -0.04988 16 1PZ 0.00303 0.00281 -0.00978 0.03018 0.22461 17 5 C 1S 0.04133 0.02952 0.01850 -0.00427 -0.03245 18 1PX -0.22931 -0.07263 -0.12801 -0.00868 0.00873 19 1PY 0.07186 0.02696 0.04439 -0.00409 -0.00740 20 1PZ -0.12788 -0.04477 -0.11507 -0.01254 -0.01814 21 6 C 1S -0.00243 0.01311 -0.00890 -0.00625 -0.01330 22 1PX 0.00222 0.01873 -0.01475 0.03934 0.21611 23 1PY -0.02567 0.01551 0.00067 -0.00573 -0.02287 24 1PZ -0.02079 0.00110 -0.01487 0.02948 0.17246 25 7 H 1S -0.01420 0.00699 0.02011 0.00421 0.02530 26 8 H 1S -0.24625 -0.30697 0.70771 0.00530 0.02222 27 9 H 1S -0.02492 -0.00044 -0.01253 0.55473 -0.38446 28 10 H 1S -0.03435 -0.01422 -0.02079 -0.00971 -0.01902 29 11 H 1S -0.00084 -0.01640 0.00241 -0.00851 -0.05382 30 12 H 1S 0.05915 -0.02658 -0.02001 0.00346 0.00329 31 13 H 1S -0.01320 -0.00998 -0.00218 0.00903 -0.00539 32 14 H 1S -0.03340 -0.01347 -0.01842 -0.00745 -0.01686 33 15 H 1S -0.01386 -0.00273 -0.01078 0.55444 0.14377 34 16 H 1S -0.07405 0.80663 -0.10552 -0.00497 -0.00254 11 12 13 14 15 11 1PY 1.02273 12 1PZ -0.00819 1.11572 13 4 C 1S -0.49421 0.03037 1.11901 14 1PX 0.05369 0.22475 -0.01103 1.02281 15 1PY -0.64641 -0.01961 -0.05839 0.00965 1.02278 16 1PZ 0.02057 0.19349 -0.00606 -0.03901 0.00811 17 5 C 1S -0.00097 -0.01397 0.01372 0.13454 -0.01923 18 1PX -0.02250 0.00303 -0.10904 -0.40016 0.08521 19 1PY 0.01013 -0.00282 0.04809 0.14853 -0.01699 20 1PZ -0.01458 -0.00980 -0.06668 -0.22202 0.04957 21 6 C 1S -0.00014 -0.00548 -0.00181 -0.00221 0.00068 22 1PX 0.02966 0.08628 0.02102 -0.00765 -0.02390 23 1PY -0.00577 -0.01096 -0.00426 -0.00051 0.00595 24 1PZ 0.02489 0.06739 0.02367 -0.01318 -0.02097 25 7 H 1S 0.00146 0.00861 0.00346 0.00330 -0.00006 26 8 H 1S -0.00133 0.01233 -0.00851 -0.05384 0.00725 27 9 H 1S 0.39817 0.59506 -0.00971 -0.01902 -0.01503 28 10 H 1S 0.01498 -0.01896 0.55473 -0.38316 -0.39903 29 11 H 1S -0.00743 -0.01925 0.00531 0.02225 0.00138 30 12 H 1S 0.00007 0.00161 0.00421 0.02531 -0.00139 31 13 H 1S -0.01367 -0.00213 -0.00498 -0.00258 -0.00106 32 14 H 1S 0.01200 0.00264 0.55445 0.14481 -0.39645 33 15 H 1S 0.39658 -0.69521 -0.00744 -0.01683 -0.01205 34 16 H 1S 0.00106 -0.00025 0.00903 -0.00548 0.01366 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04800 1.12397 18 1PX -0.17381 -0.03115 0.98523 19 1PY 0.05768 -0.03054 -0.00308 1.08811 20 1PZ -0.09422 0.03544 -0.02444 0.04789 1.07118 21 6 C 1S 0.00571 0.29854 0.33360 0.25667 -0.27034 22 1PX 0.00272 -0.36371 0.19745 -0.34377 0.51629 23 1PY -0.00784 -0.23943 -0.30625 -0.06756 0.18156 24 1PZ 0.00324 0.25174 0.62744 0.12869 0.07690 25 7 H 1S 0.00160 0.03982 0.05907 0.02677 -0.02000 26 8 H 1S -0.01923 0.00452 -0.00089 0.01641 0.00242 27 9 H 1S -0.01897 0.00898 -0.03444 0.01414 -0.02081 28 10 H 1S 0.59532 -0.00044 -0.02489 0.00036 -0.01252 29 11 H 1S 0.01236 0.55217 -0.24727 0.30604 0.70774 30 12 H 1S 0.00860 -0.01270 -0.01418 -0.00704 0.02011 31 13 H 1S -0.00025 0.55287 -0.07154 -0.80683 -0.10572 32 14 H 1S -0.69506 0.00667 -0.01391 0.00269 -0.01080 33 15 H 1S 0.00265 0.00881 -0.03341 0.01335 -0.01841 34 16 H 1S -0.00215 0.01343 -0.01324 0.00994 -0.00218 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05282 1.00962 23 1PY -0.02890 -0.02690 0.99299 24 1PZ -0.03461 -0.00529 0.02303 1.05069 25 7 H 1S -0.01954 -0.00763 -0.01996 -0.01001 0.86249 26 8 H 1S -0.01653 -0.03879 -0.01714 -0.03439 0.07758 27 9 H 1S 0.00204 -0.00865 0.00210 -0.00719 0.00015 28 10 H 1S 0.00801 0.03161 -0.00790 0.03351 0.00247 29 11 H 1S 0.00167 0.02992 0.00612 0.00069 0.00759 30 12 H 1S 0.56720 0.42611 -0.37935 -0.56416 -0.01510 31 13 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01274 32 14 H 1S 0.00072 0.02825 -0.00425 0.02080 0.00308 33 15 H 1S 0.00161 -0.00247 -0.00099 -0.00104 0.00670 34 16 H 1S 0.04892 0.00297 0.06705 0.00971 -0.01991 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00607 0.86255 28 10 H 1S 0.00585 -0.02605 0.86256 29 11 H 1S 0.04883 0.00584 0.00611 0.85079 30 12 H 1S 0.00759 0.00247 0.00014 0.07758 0.86250 31 13 H 1S 0.00059 -0.00197 0.00681 -0.00634 -0.01991 32 14 H 1S 0.00253 0.07691 -0.01059 0.00104 0.00669 33 15 H 1S 0.00107 -0.01058 0.07693 0.00253 0.00308 34 16 H 1S -0.00635 0.00681 -0.00197 0.00060 -0.01274 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00619 0.85614 33 15 H 1S -0.00233 -0.02617 0.85615 34 16 H 1S 0.00219 -0.00233 0.00618 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00949 3 1PY 0.00000 0.00000 0.99318 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02273 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11901 14 1PX 0.00000 0.00000 0.00000 1.02281 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00962 23 1PY 0.00000 0.00000 0.99299 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86256 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00949 3 1PY 0.99318 4 1PZ 1.05071 5 2 C 1S 1.12397 6 1PX 0.98515 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.11900 10 1PX 1.02288 11 1PY 1.02273 12 1PZ 1.11572 13 4 C 1S 1.11901 14 1PX 1.02281 15 1PY 1.02278 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10056 22 1PX 1.00962 23 1PY 0.99299 24 1PZ 1.05069 25 7 H 1S 0.86249 26 8 H 1S 0.85080 27 9 H 1S 0.86255 28 10 H 1S 0.86256 29 11 H 1S 0.85079 30 12 H 1S 0.86250 31 13 H 1S 0.86534 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153948 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153862 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850790 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865337 0.000000 0.000000 0.000000 14 H 0.000000 0.856141 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153948 2 C -0.268389 3 C -0.280325 4 C -0.280330 5 C -0.268489 6 C -0.153862 7 H 0.137507 8 H 0.149200 9 H 0.137454 10 H 0.137445 11 H 0.149210 12 H 0.137499 13 H 0.134663 14 H 0.143859 15 H 0.143850 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 2 C 0.015466 3 C 0.000979 4 C 0.000974 5 C 0.015385 6 C -0.016363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469726531D+02 E-N=-2.461439243828D+02 KE=-2.102707290976D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926217 -0.941261 4 O -0.805963 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505152 12 O -0.462291 -0.453823 13 O -0.461047 -0.480586 14 O -0.440218 -0.447709 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188135 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216294 -0.211595 26 V 0.218229 -0.178887 27 V 0.224918 -0.243708 28 V 0.229013 -0.244549 29 V 0.234957 -0.245857 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201747 33 V 0.244616 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102707290976D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C6H10|TFI15|08-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.1780770291,-0. 8365549969,-0.2985815064|C,-0.2385519773,-1.4416132108,0.5107159042|C, 1.5210621176,-0.5343773246,-0.2323588697|C,1.3749000558,0.8396102968,- 0.2380032448|C,-0.5372982787,1.3630068773,0.4983695116|C,-1.3275384336 ,0.5665999945,-0.3047363046|H,-1.6958961534,-1.4152979099,-1.062974326 7|H,0.0228720462,-1.0373859926,1.4837089842|H,2.094263519,-1.029482293 9,0.5414444362|H,1.8301815126,1.4504397423,0.531437428|H,-0.1973829688 ,1.0314275821,1.4745505675|H,-1.9549925248,1.0166166423,-1.0736126867| H,-0.5361912027,2.4391082179,0.3863033909|H,1.1661809079,1.368997224,- 1.1598439232|H,1.4290482457,-1.1033144364,-1.1496687075|H,-0.010674836 3,-2.4942744121,0.4080773471||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128602|RMSD=8.357e-009|RMSF=4.080e-006|Dipole=0.207211,0.022215,0.060 8598|PG=C01 [X(C6H10)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:19:15 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: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1780770291,-0.8365549969,-0.2985815064 C,0,-0.2385519773,-1.4416132108,0.5107159042 C,0,1.5210621176,-0.5343773246,-0.2323588697 C,0,1.3749000558,0.8396102968,-0.2380032448 C,0,-0.5372982787,1.3630068773,0.4983695116 C,0,-1.3275384336,0.5665999945,-0.3047363046 H,0,-1.6958961534,-1.4152979099,-1.0629743267 H,0,0.0228720462,-1.0373859926,1.4837089842 H,0,2.094263519,-1.0294822939,0.5414444362 H,0,1.8301815126,1.4504397423,0.531437428 H,0,-0.1973829688,1.0314275821,1.4745505675 H,0,-1.9549925248,1.0166166423,-1.0736126867 H,0,-0.5361912027,2.4391082179,0.3863033909 H,0,1.1661809079,1.368997224,-1.1598439232 H,0,1.4290482457,-1.1033144364,-1.1496687075 H,0,-0.0106748363,-2.4942744121,0.4080773471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.3329 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.3327 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.2757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1412 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.342 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9254 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.7632 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.9597 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 102.0539 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.3659 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8792 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 89.6107 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 90.0891 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 98.5965 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.9033 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 120.649 calculate D2E/DX2 analytically ! ! A15 A(8,3,15) 117.07 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 114.2012 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 109.896 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 120.9023 calculate D2E/DX2 analytically ! ! A19 A(3,4,11) 98.6306 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 120.649 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 89.6069 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 90.0657 calculate D2E/DX2 analytically ! ! A23 A(10,4,11) 73.4608 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 114.2062 calculate D2E/DX2 analytically ! ! A25 A(11,4,14) 117.0431 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.9236 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 102.0732 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.7662 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 120.9573 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.3677 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7141 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.3414 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.1406 calculate D2E/DX2 analytically ! ! A34 A(2,8,9) 81.3366 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6391 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 33.4784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -170.2611 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 109.9212 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -156.9612 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -0.7008 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.7478 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.7428 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0036 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.0954 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 175.0306 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -70.7683 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,4) 176.9428 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,9) -60.122 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,15) 54.0791 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,9) -122.7505 calculate D2E/DX2 analytically ! ! D18 D(16,2,8,9) 79.3396 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0263 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 101.9858 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 26.1511 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -102.4929 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -26.1916 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) 75.8205 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,11) -0.0142 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,14) -128.6582 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -102.0322 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0201 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,11) -75.8548 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,14) 155.5012 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 102.4585 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,10) -155.5295 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,11) 128.6358 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,14) -0.0082 calculate D2E/DX2 analytically ! ! D35 D(9,3,8,2) -123.3373 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -52.0472 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -176.8983 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -174.9834 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,13) 60.1655 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) 70.8103 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,13) -54.0408 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 59.6144 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -109.9481 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) -33.4741 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) 156.9634 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,1) 170.258 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,12) 0.6955 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 -1.178077 -0.836555 -0.298582 2 6 0 -0.238552 -1.441613 0.510716 3 6 0 1.521062 -0.534377 -0.232359 4 6 0 1.374900 0.839610 -0.238003 5 6 0 -0.537298 1.363007 0.498370 6 6 0 -1.327538 0.566600 -0.304736 7 1 0 -1.695896 -1.415298 -1.062974 8 1 0 0.022872 -1.037386 1.483709 9 1 0 2.094264 -1.029482 0.541444 10 1 0 1.830182 1.450440 0.531437 11 1 0 -0.197383 1.031428 1.474551 12 1 0 -1.954993 1.016617 -1.073613 13 1 0 -0.536191 2.439108 0.386303 14 1 0 1.166181 1.368997 -1.159844 15 1 0 1.429048 -1.103314 -1.149669 16 1 0 -0.010675 -2.494274 0.408077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379770 0.000000 3 C 2.716809 2.114587 0.000000 4 C 3.054651 2.892713 1.381751 0.000000 5 C 2.425655 2.820513 2.893247 2.114874 0.000000 6 C 1.411106 2.425649 3.054818 2.717013 1.379754 7 H 1.089668 2.145005 3.437261 3.898074 3.391035 8 H 2.158511 1.085568 2.332912 2.883641 2.654538 9 H 3.383944 2.369140 1.082802 2.149076 3.556821 10 H 3.868966 3.555848 2.149055 1.082789 2.369324 11 H 2.755924 2.654544 2.884153 2.332747 1.085549 12 H 2.153721 3.391041 3.898236 3.437697 2.144987 13 H 3.407500 3.894107 3.668331 2.569129 1.081922 14 H 3.331933 3.558592 2.146859 1.083330 2.377299 15 H 2.755470 2.377438 1.083334 2.146863 3.558833 16 H 2.147144 1.081923 2.568574 3.667700 3.894111 6 7 8 9 10 6 C 0.000000 7 H 2.153725 0.000000 8 H 2.755888 3.095574 0.000000 9 H 3.869396 4.133803 2.275651 0.000000 10 H 3.384015 4.815374 3.219078 2.493963 0.000000 11 H 2.158513 3.830279 2.080525 3.220199 2.275094 12 H 1.089672 2.445701 3.830244 4.815746 4.134239 13 H 2.147103 4.278057 3.688206 4.355971 2.568706 14 H 2.755664 3.994142 3.753160 3.083573 1.818780 15 H 3.331861 3.141676 2.986027 1.818743 3.083616 16 H 3.407519 2.483577 1.811252 2.567911 4.354852 11 12 13 14 15 11 H 0.000000 12 H 3.095569 0.000000 13 H 1.811253 2.483513 0.000000 14 H 2.985514 3.142186 2.536490 0.000000 15 H 3.753522 3.993948 4.332451 2.486268 0.000000 16 H 3.688197 4.278099 4.961341 4.332232 2.536562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259117 0.707420 -0.285030 2 6 0 0.377431 1.410667 0.509853 3 6 0 -1.457453 0.688867 -0.254140 4 6 0 -1.455487 -0.692883 -0.253874 5 6 0 0.381849 -1.409843 0.509577 6 6 0 1.261325 -0.703684 -0.285145 7 1 0 1.844453 1.225700 -1.044070 8 1 0 0.062568 1.040078 1.480411 9 1 0 -1.985866 1.244381 0.510480 10 1 0 -1.982049 -1.249579 0.511145 11 1 0 0.065715 -1.040445 1.480155 12 1 0 1.848334 -1.219997 -1.044241 13 1 0 0.269853 -2.480420 0.400601 14 1 0 -1.291182 -1.245083 -1.171307 15 1 0 -1.294588 1.241182 -1.171766 16 1 0 0.262065 2.480915 0.401142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991532 3.8661914 2.4556537 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.379386229461 1.336830042229 -0.538627829563 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 0.713241188422 2.665774697812 0.963482459805 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 -2.754186394047 1.301770387216 -0.480255442402 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 -2.750471264715 -1.309358828675 -0.479751755735 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 0.721589884565 -2.664216546312 0.962961872777 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 2.383559260236 -1.329770822185 -0.538846531887 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.485511908938 2.316238090769 -1.973007120018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.118236478575 1.965463087010 2.797571310743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.752742918649 2.351539008262 0.964667601425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.745529152536 -2.361362853911 0.965924825285 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 29 - 29 0.124182523756 -1.966155521357 2.797087745702 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 30 - 30 3.492844241313 -2.305460831462 -1.973330040010 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 31 - 31 0.509948292268 -4.687313927061 0.757026046495 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 32 - 32 -2.439979946721 -2.352865936937 -2.213448851686 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 H15 Shell 15 S 6 bf 33 - 33 -2.446416785876 2.345494863812 -2.214316109712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.495231935403 4.688250440368 0.758047953805 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469726531 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_TS_opt_4.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=895124. 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) = 0.112860189289 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.20D-08 Max=3.97D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.73D-09 Max=1.08D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.12D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30388 0.28796 -0.26962 0.18320 2 1PX -0.08908 -0.01600 -0.08342 -0.15020 0.01584 3 1PY -0.06865 0.06950 0.20449 0.20370 0.12112 4 1PZ 0.05900 -0.01158 0.06472 0.17740 0.00874 5 2 C 1S 0.34939 -0.08909 0.47060 0.36868 0.04131 6 1PX 0.04162 -0.11789 0.05607 -0.05860 0.16481 7 1PY -0.09838 0.03964 0.01121 0.08485 -0.02287 8 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 9 3 C 1S 0.27705 0.50624 0.11910 -0.12801 -0.40900 10 1PX 0.04602 -0.04463 0.03273 0.05726 0.03736 11 1PY -0.06278 -0.14405 0.08528 0.08323 -0.27840 12 1PZ 0.01258 -0.00507 0.01094 0.06220 0.00326 13 4 C 1S 0.27703 0.50613 -0.11960 -0.12799 0.40901 14 1PX 0.04583 -0.04507 -0.03290 0.05750 -0.03654 15 1PY 0.06293 0.14399 0.08505 -0.08306 -0.27848 16 1PZ 0.01254 -0.00513 -0.01092 0.06220 -0.00313 17 5 C 1S 0.34933 -0.08954 -0.47056 0.36867 -0.04136 18 1PX 0.04132 -0.11778 -0.05600 -0.05835 -0.16474 19 1PY 0.09853 -0.04000 0.01104 -0.08505 -0.02328 20 1PZ -0.05783 0.03550 0.05755 0.12101 0.05072 21 6 C 1S 0.42076 -0.30415 -0.28772 -0.26962 -0.18318 22 1PX -0.08928 -0.01569 0.08280 -0.14957 -0.01622 23 1PY 0.06837 -0.06936 0.20482 -0.20420 0.12115 24 1PZ 0.05900 -0.01165 -0.06468 0.17736 -0.00868 25 7 H 1S 0.13872 -0.12356 0.13524 -0.18306 0.11909 26 8 H 1S 0.16154 -0.00768 0.17523 0.23629 -0.03392 27 9 H 1S 0.11321 0.21072 0.07923 -0.01904 -0.28971 28 10 H 1S 0.11320 0.21065 -0.07943 -0.01903 0.28971 29 11 H 1S 0.16152 -0.00783 -0.17525 0.23629 0.03400 30 12 H 1S 0.13872 -0.12369 -0.13514 -0.18306 -0.11912 31 13 H 1S 0.12143 -0.01640 -0.22680 0.21651 0.00730 32 14 H 1S 0.11891 0.19660 -0.08218 -0.05940 0.27195 33 15 H 1S 0.11892 0.19667 0.08196 -0.05943 -0.27196 34 16 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.28060 0.00134 0.02509 -0.01992 -0.01968 2 1PX -0.07018 0.12975 0.20773 0.18693 0.14004 3 1PY -0.16681 0.29744 -0.03766 -0.28581 0.05551 4 1PZ 0.11743 -0.23160 -0.13236 -0.16012 -0.07063 5 2 C 1S 0.23978 0.06016 -0.00928 -0.00421 0.02882 6 1PX -0.15008 0.01495 -0.08328 -0.24095 -0.00975 7 1PY 0.11885 0.34629 0.09858 0.04783 0.04838 8 1PZ 0.25310 -0.15527 0.15877 0.30683 0.14804 9 3 C 1S -0.14379 0.01026 -0.00303 -0.02073 0.02212 10 1PX 0.03195 -0.00572 -0.20028 0.10954 0.11653 11 1PY -0.09365 0.09563 0.04448 0.19093 -0.56121 12 1PZ 0.04985 -0.13625 0.42615 -0.22207 -0.02974 13 4 C 1S 0.14379 0.01043 -0.00307 -0.02076 0.02204 14 1PX -0.03173 -0.00550 -0.20009 0.11010 0.11491 15 1PY -0.09366 -0.09581 -0.04485 -0.19069 0.56155 16 1PZ -0.04959 -0.13629 0.42622 -0.22201 -0.03006 17 5 C 1S -0.23983 0.06005 -0.00918 -0.00423 0.02873 18 1PX 0.14971 0.01603 -0.08295 -0.24083 -0.00975 19 1PY 0.11949 -0.34616 -0.09886 -0.04850 -0.04971 20 1PZ -0.25296 -0.15545 0.15887 0.30682 0.14770 21 6 C 1S 0.28061 0.00141 0.02502 -0.01987 -0.01988 22 1PX 0.07073 0.13071 0.20757 0.18603 0.14052 23 1PY -0.16645 -0.29703 0.03838 0.28640 -0.05505 24 1PZ -0.11739 -0.23170 -0.13228 -0.16007 -0.07107 25 7 H 1S -0.25964 0.24388 0.13835 0.04719 0.10212 26 8 H 1S 0.24397 -0.14801 0.10457 0.23684 0.10555 27 9 H 1S -0.07761 -0.02120 0.28216 -0.07454 -0.25517 28 10 H 1S 0.07768 -0.02113 0.28216 -0.07457 -0.25524 29 11 H 1S -0.24390 -0.14810 0.10469 0.23687 0.10504 30 12 H 1S 0.25959 0.24396 0.13825 0.04723 0.10235 31 13 H 1S -0.18747 0.26310 0.05771 0.03520 0.03436 32 14 H 1S 0.12465 0.11921 -0.24210 0.19874 -0.17005 33 15 H 1S -0.12482 0.11904 -0.24206 0.19876 -0.17007 34 16 H 1S 0.18737 0.26318 0.05770 0.03532 0.03343 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06370 0.02328 -0.06553 0.04693 -0.02031 2 1PX 0.14290 0.28511 -0.25028 0.04278 -0.14720 3 1PY 0.00442 0.18535 -0.02508 -0.38702 0.00541 4 1PZ -0.20143 0.27559 0.20745 0.19859 0.13740 5 2 C 1S -0.05070 -0.00718 0.05266 0.00575 0.01051 6 1PX -0.08825 0.31271 0.11472 0.07388 0.10579 7 1PY 0.48459 -0.04587 0.01137 0.33011 0.05683 8 1PZ -0.11744 0.22715 -0.29404 -0.03761 -0.23673 9 3 C 1S -0.02233 0.01004 0.00113 0.00355 0.00033 10 1PX 0.00049 -0.30369 0.11839 -0.16833 -0.15844 11 1PY -0.00426 0.03369 0.00208 -0.10890 0.00082 12 1PZ -0.04548 -0.18876 -0.27033 -0.04912 0.37583 13 4 C 1S 0.02238 0.01004 -0.00106 0.00359 -0.00034 14 1PX -0.00005 -0.30281 -0.11988 -0.16853 0.15858 15 1PY -0.00279 -0.03462 0.00159 0.10839 0.00111 16 1PZ 0.04544 -0.19027 0.26929 -0.04942 -0.37578 17 5 C 1S 0.05077 -0.00686 -0.05271 0.00571 -0.01050 18 1PX 0.08673 0.31313 -0.11291 0.07462 -0.10613 19 1PY 0.48478 0.04685 0.01145 -0.32970 0.05696 20 1PZ 0.11780 0.22538 0.29541 -0.03709 0.23678 21 6 C 1S 0.06364 0.02289 0.06562 0.04700 0.02025 22 1PX -0.14266 0.28416 0.25208 0.04194 0.14711 23 1PY 0.00369 -0.18434 -0.02573 0.38711 0.00535 24 1PZ 0.20125 0.27676 -0.20594 0.19829 -0.13768 25 7 H 1S 0.12708 0.05528 -0.27236 -0.22269 -0.16173 26 8 H 1S -0.18659 0.09186 -0.20015 -0.15872 -0.18439 27 9 H 1S -0.03530 0.02565 -0.20536 -0.00873 0.28239 28 10 H 1S 0.03463 0.02437 0.20549 -0.00894 -0.28242 29 11 H 1S 0.18678 0.09067 0.20080 -0.15826 0.18461 30 12 H 1S -0.12682 0.05367 0.27289 -0.22226 0.16205 31 13 H 1S -0.34733 -0.08484 -0.05416 0.26959 -0.06276 32 14 H 1S -0.02470 0.09226 -0.19950 -0.03120 0.27943 33 15 H 1S 0.02424 0.09111 0.20005 -0.03144 -0.27947 34 16 H 1S 0.34737 -0.08508 0.05345 0.26978 0.06236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.00055 0.00637 -0.00426 0.01677 0.05368 2 1PX -0.20341 0.34365 -0.22915 0.34339 0.30370 3 1PY -0.03539 0.02267 -0.04770 0.00975 0.00335 4 1PZ -0.25141 0.29891 -0.20930 0.29227 0.29854 5 2 C 1S 0.05713 -0.04500 -0.08128 -0.01829 0.04927 6 1PX -0.46737 0.03936 0.47959 -0.02971 -0.34789 7 1PY -0.16041 0.03973 0.14540 0.00653 -0.09876 8 1PZ -0.26473 -0.04011 0.28364 -0.02120 -0.17995 9 3 C 1S -0.02489 0.07536 0.04527 0.07018 -0.05851 10 1PX 0.22225 0.47514 0.21345 0.48726 -0.34843 11 1PY -0.02142 0.10093 0.04241 0.07108 -0.05685 12 1PZ 0.11057 0.18483 0.09064 0.19710 -0.14652 13 4 C 1S 0.02622 0.07488 0.04545 -0.07005 0.05846 14 1PX -0.21367 0.47946 0.21477 -0.48708 0.34853 15 1PY -0.02397 -0.09907 -0.04189 0.06950 -0.05579 16 1PZ -0.10727 0.18668 0.09105 -0.19685 0.14639 17 5 C 1S -0.05793 -0.04393 -0.08131 0.01813 -0.04924 18 1PX 0.46860 0.03109 0.48003 0.03075 0.34805 19 1PY -0.15971 -0.03678 -0.14399 0.00632 -0.09767 20 1PZ 0.26403 -0.04491 0.28362 0.02185 0.17986 21 6 C 1S -0.00042 0.00637 -0.00424 -0.01678 -0.05367 22 1PX 0.20974 0.33991 -0.22865 -0.34388 -0.30368 23 1PY -0.03516 -0.02101 0.04700 0.00882 0.00243 24 1PZ 0.25682 0.29433 -0.20876 -0.29273 -0.29852 25 7 H 1S 0.05367 -0.00712 -0.03354 -0.01102 -0.00100 26 8 H 1S 0.00575 -0.09709 0.01211 -0.07273 -0.01734 27 9 H 1S -0.05212 0.01059 0.04863 -0.04304 -0.00079 28 10 H 1S 0.05227 0.00959 0.04847 0.04308 0.00080 29 11 H 1S -0.00750 -0.09699 0.01194 0.07277 0.01733 30 12 H 1S -0.05380 -0.00618 -0.03356 0.01093 0.00101 31 13 H 1S 0.04139 0.00838 0.00709 0.00183 -0.02127 32 14 H 1S 0.07591 0.02286 0.04272 0.03134 -0.00197 33 15 H 1S -0.07541 0.02414 0.04276 -0.03122 0.00194 34 16 H 1S -0.04125 0.00906 0.00709 -0.00188 0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07219 0.00630 0.02407 -0.24190 2 1PX -0.05807 -0.29679 -0.00660 -0.00120 0.07247 3 1PY 0.56915 0.06173 -0.03698 0.01733 -0.15053 4 1PZ 0.04745 0.29522 -0.00629 0.00460 -0.06969 5 2 C 1S -0.03957 -0.14403 0.02911 -0.01873 0.14531 6 1PX -0.13041 -0.22035 0.00102 -0.00927 0.10995 7 1PY 0.22573 0.08886 0.00205 0.03995 -0.40384 8 1PZ 0.02707 0.31197 0.00546 -0.01828 0.07997 9 3 C 1S -0.01087 0.00309 -0.20521 -0.02451 0.01612 10 1PX -0.00028 0.01144 -0.06871 0.17243 0.00050 11 1PY 0.02359 0.00183 0.62734 -0.02241 0.01626 12 1PZ -0.00048 -0.00453 -0.02698 -0.39929 -0.04772 13 4 C 1S 0.01088 0.00309 0.20511 -0.02533 0.01628 14 1PX 0.00020 0.01141 0.06761 0.17188 0.00048 15 1PY 0.02358 -0.00189 0.62764 0.02019 -0.01614 16 1PZ 0.00050 -0.00454 0.02509 -0.39934 -0.04767 17 5 C 1S 0.03953 -0.14398 -0.02930 -0.01860 0.14540 18 1PX 0.12965 -0.22005 -0.00112 -0.00912 0.10881 19 1PY 0.22609 -0.08967 0.00182 -0.03999 0.40416 20 1PZ -0.02697 0.31185 -0.00556 -0.01832 0.07983 21 6 C 1S 0.14343 0.07208 -0.00617 0.02410 -0.24207 22 1PX 0.05622 -0.29657 0.00664 -0.00115 0.07212 23 1PY 0.56932 -0.06279 -0.03706 -0.01713 0.15087 24 1PZ -0.04729 0.29517 0.00639 0.00456 -0.06973 25 7 H 1S -0.11074 0.31075 0.01449 -0.02080 0.16606 26 8 H 1S 0.07518 -0.20593 -0.01941 0.03865 -0.28613 27 9 H 1S -0.00910 0.00540 -0.16463 0.41281 0.02801 28 10 H 1S 0.00905 0.00535 0.16631 0.41201 0.02793 29 11 H 1S -0.07519 -0.20586 0.01968 0.03859 -0.28596 30 12 H 1S 0.11078 0.31076 -0.01452 -0.02073 0.16612 31 13 H 1S 0.24691 0.04552 0.02653 -0.02829 0.29821 32 14 H 1S 0.00330 -0.00749 0.16593 -0.36604 -0.06334 33 15 H 1S -0.00328 -0.00744 -0.16743 -0.36544 -0.06332 34 16 H 1S -0.24693 0.04562 -0.02664 -0.02818 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35229 0.34027 -0.00602 0.07367 -0.15114 2 1PX -0.24868 0.13165 0.05839 0.04248 0.07826 3 1PY 0.03085 -0.05510 -0.03318 0.00473 0.28481 4 1PZ 0.17392 -0.15559 -0.08060 -0.07032 -0.10175 5 2 C 1S -0.21341 -0.16704 0.39967 0.00828 -0.18658 6 1PX -0.23205 0.01916 -0.04611 0.01079 0.05132 7 1PY 0.03840 0.11583 0.14271 0.01538 -0.36975 8 1PZ 0.34139 -0.15124 0.14483 0.01113 0.00798 9 3 C 1S -0.00717 -0.08898 0.09918 0.47084 -0.02673 10 1PX 0.01919 0.03848 -0.02264 -0.13196 -0.00504 11 1PY 0.00767 0.02382 0.06792 -0.03122 0.04030 12 1PZ 0.00279 -0.01452 -0.01958 0.06230 0.02913 13 4 C 1S 0.00711 0.08894 0.09921 -0.47073 0.02683 14 1PX -0.01920 -0.03852 -0.02237 0.13202 0.00491 15 1PY 0.00767 0.02374 -0.06790 -0.03096 0.04023 16 1PZ -0.00273 0.01454 -0.01957 -0.06240 -0.02915 17 5 C 1S 0.21326 0.16671 0.39967 -0.00835 0.18665 18 1PX 0.23193 -0.01947 -0.04561 -0.01070 -0.05042 19 1PY 0.03905 0.11583 -0.14258 0.01538 -0.36977 20 1PZ -0.34148 0.15107 0.14480 -0.01126 -0.00760 21 6 C 1S -0.35212 -0.34033 -0.00652 -0.07388 0.15166 22 1PX 0.24862 -0.13155 0.05823 -0.04258 -0.07899 23 1PY 0.03154 -0.05551 0.03317 0.00475 0.28413 24 1PZ -0.17396 0.15568 -0.08047 0.07041 0.10152 25 7 H 1S -0.04831 -0.39972 -0.05198 -0.11407 -0.11064 26 8 H 1S -0.20136 0.31430 -0.32117 0.00311 0.02446 27 9 H 1S 0.00311 0.07167 -0.07826 -0.40775 -0.02329 28 10 H 1S -0.00311 -0.07164 -0.07817 0.40771 0.02320 29 11 H 1S 0.20160 -0.31396 -0.32128 -0.00296 -0.02492 30 12 H 1S 0.04808 0.39986 -0.05159 0.11437 0.10990 31 13 H 1S -0.14855 0.00155 -0.38428 0.00019 -0.43421 32 14 H 1S -0.00434 -0.03592 -0.10353 0.25291 -0.01889 33 15 H 1S 0.00446 0.03596 -0.10350 -0.25309 0.01881 34 16 H 1S 0.14848 -0.00125 -0.38453 -0.00010 0.43429 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29836 -0.01258 0.01767 0.06276 2 1PX -0.06766 0.01042 0.03859 0.19787 3 1PY -0.24332 0.02378 0.01493 0.05241 4 1PZ 0.12816 -0.01409 -0.02875 -0.26127 5 2 C 1S 0.09224 0.00160 0.10189 0.31156 6 1PX 0.12641 0.00448 -0.04619 -0.02328 7 1PY 0.14311 -0.02439 -0.01126 -0.08967 8 1PZ -0.22867 0.01066 0.05691 0.17353 9 3 C 1S -0.04518 0.10615 -0.35959 -0.06460 10 1PX 0.00384 0.16421 0.05197 -0.01036 11 1PY -0.03316 -0.00626 -0.27282 -0.01607 12 1PZ 0.00749 -0.45091 0.04942 -0.00116 13 4 C 1S -0.04492 -0.10909 -0.35883 0.06494 14 1PX 0.00370 -0.16374 0.05259 0.01035 15 1PY 0.03321 -0.00432 0.27305 -0.01630 16 1PZ 0.00743 0.45143 0.04556 0.00113 17 5 C 1S 0.09256 -0.00070 0.10154 -0.31178 18 1PX 0.12685 -0.00480 -0.04618 0.02363 19 1PY -0.14333 -0.02435 0.01128 -0.08960 20 1PZ -0.22880 -0.01017 0.05689 -0.17366 21 6 C 1S -0.29805 0.01272 0.01744 -0.06274 22 1PX -0.06848 -0.01017 0.03846 -0.19810 23 1PY 0.24359 0.02362 -0.01497 0.05173 24 1PZ 0.12826 0.01386 -0.02854 0.26132 25 7 H 1S 0.39637 -0.01112 -0.05145 -0.28375 26 8 H 1S 0.17198 -0.01649 -0.12844 -0.38424 27 9 H 1S 0.04089 0.27235 0.33024 0.05579 28 10 H 1S 0.04072 -0.26974 0.33260 -0.05613 29 11 H 1S 0.17205 0.01540 -0.12824 0.38450 30 12 H 1S 0.39642 0.01070 -0.05115 0.28377 31 13 H 1S -0.19956 -0.02467 -0.06147 0.10424 32 14 H 1S 0.04551 0.42791 0.37251 -0.05684 33 15 H 1S 0.04568 -0.42474 0.37596 0.05649 34 16 H 1S -0.19878 0.02408 -0.06185 -0.10413 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05274 1.00949 3 1PY 0.02908 0.02696 0.99318 4 1PZ -0.03461 -0.00518 -0.02305 1.05071 5 2 C 1S 0.29853 -0.36447 0.23824 0.25178 1.12397 6 1PX 0.33441 0.19540 0.30697 0.62786 -0.03123 7 1PY -0.25555 0.34449 -0.06546 -0.12676 0.03044 8 1PZ -0.27040 0.51689 -0.17998 0.07677 0.03545 9 3 C 1S -0.00181 0.02101 0.00432 0.02367 0.01375 10 1PX -0.00221 -0.00774 0.00046 -0.01326 0.13452 11 1PY -0.00068 0.02386 0.00602 0.02093 0.01964 12 1PZ 0.00571 0.00273 0.00785 0.00326 0.04807 13 4 C 1S -0.00625 0.03933 0.00585 0.02949 -0.00427 14 1PX -0.01330 0.21625 0.02355 0.17263 -0.03245 15 1PY 0.00010 -0.02898 -0.00579 -0.02436 0.00087 16 1PZ -0.00548 0.08626 0.01122 0.06740 -0.01398 17 5 C 1S -0.00276 -0.00710 0.00747 -0.01580 -0.03375 18 1PX -0.00239 0.00219 0.02563 -0.02080 0.04144 19 1PY -0.01312 -0.01878 0.01554 -0.00117 -0.02940 20 1PZ -0.00891 -0.01478 -0.00071 -0.01489 0.01851 21 6 C 1S 0.28490 0.01734 -0.48754 0.03084 -0.00276 22 1PX 0.01582 0.36980 -0.01202 0.24240 -0.00708 23 1PY 0.48759 0.01517 -0.64804 0.01682 -0.00749 24 1PZ 0.03093 0.24247 -0.01622 0.31147 -0.01580 25 7 H 1S 0.56720 0.42489 0.38078 -0.56411 -0.01270 26 8 H 1S 0.00167 0.02994 -0.00602 0.00068 0.55216 27 9 H 1S 0.00802 0.03162 0.00800 0.03355 -0.00043 28 10 H 1S 0.00203 -0.00865 -0.00213 -0.00719 0.00896 29 11 H 1S -0.01653 -0.03885 0.01702 -0.03440 0.00452 30 12 H 1S -0.01954 -0.00769 0.01994 -0.01000 0.03982 31 13 H 1S 0.04892 0.00320 -0.06704 0.00972 0.01343 32 14 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00883 33 15 H 1S 0.00072 0.02821 0.00433 0.02077 0.00666 34 16 H 1S -0.01343 0.01604 -0.00249 -0.00266 0.55287 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00277 1.08815 8 1PZ -0.02433 -0.04797 1.07112 9 3 C 1S -0.10896 -0.04843 -0.06671 1.11900 10 1PX -0.39944 -0.14962 -0.22193 -0.01119 1.02288 11 1PY -0.08638 -0.01769 -0.05025 0.05836 -0.00965 12 1PZ -0.17377 -0.05825 -0.09428 -0.00608 -0.03901 13 4 C 1S -0.00870 0.00407 -0.01255 0.30558 0.07466 14 1PX 0.00859 0.00735 -0.01819 0.07330 0.66169 15 1PY 0.02249 0.01022 0.01452 0.49443 -0.04988 16 1PZ 0.00303 0.00281 -0.00978 0.03018 0.22461 17 5 C 1S 0.04133 0.02952 0.01850 -0.00427 -0.03245 18 1PX -0.22931 -0.07263 -0.12801 -0.00868 0.00873 19 1PY 0.07186 0.02696 0.04439 -0.00409 -0.00740 20 1PZ -0.12788 -0.04477 -0.11507 -0.01254 -0.01814 21 6 C 1S -0.00243 0.01311 -0.00890 -0.00625 -0.01330 22 1PX 0.00222 0.01873 -0.01475 0.03934 0.21611 23 1PY -0.02567 0.01551 0.00067 -0.00573 -0.02287 24 1PZ -0.02079 0.00110 -0.01487 0.02948 0.17246 25 7 H 1S -0.01420 0.00699 0.02011 0.00421 0.02530 26 8 H 1S -0.24625 -0.30697 0.70771 0.00530 0.02222 27 9 H 1S -0.02492 -0.00044 -0.01253 0.55473 -0.38446 28 10 H 1S -0.03435 -0.01422 -0.02079 -0.00971 -0.01902 29 11 H 1S -0.00084 -0.01640 0.00241 -0.00851 -0.05382 30 12 H 1S 0.05915 -0.02658 -0.02001 0.00346 0.00329 31 13 H 1S -0.01320 -0.00998 -0.00218 0.00903 -0.00539 32 14 H 1S -0.03340 -0.01347 -0.01842 -0.00745 -0.01686 33 15 H 1S -0.01386 -0.00273 -0.01078 0.55444 0.14377 34 16 H 1S -0.07405 0.80663 -0.10552 -0.00497 -0.00254 11 12 13 14 15 11 1PY 1.02273 12 1PZ -0.00819 1.11572 13 4 C 1S -0.49421 0.03037 1.11901 14 1PX 0.05369 0.22475 -0.01103 1.02281 15 1PY -0.64641 -0.01961 -0.05839 0.00965 1.02278 16 1PZ 0.02057 0.19349 -0.00606 -0.03901 0.00811 17 5 C 1S -0.00097 -0.01397 0.01372 0.13454 -0.01923 18 1PX -0.02250 0.00303 -0.10904 -0.40016 0.08521 19 1PY 0.01013 -0.00282 0.04809 0.14853 -0.01699 20 1PZ -0.01458 -0.00980 -0.06668 -0.22202 0.04957 21 6 C 1S -0.00014 -0.00548 -0.00181 -0.00221 0.00068 22 1PX 0.02966 0.08628 0.02102 -0.00765 -0.02390 23 1PY -0.00577 -0.01096 -0.00426 -0.00051 0.00595 24 1PZ 0.02489 0.06739 0.02367 -0.01318 -0.02097 25 7 H 1S 0.00146 0.00861 0.00346 0.00330 -0.00006 26 8 H 1S -0.00133 0.01233 -0.00851 -0.05384 0.00725 27 9 H 1S 0.39817 0.59506 -0.00971 -0.01902 -0.01503 28 10 H 1S 0.01498 -0.01896 0.55473 -0.38316 -0.39903 29 11 H 1S -0.00743 -0.01925 0.00531 0.02225 0.00138 30 12 H 1S 0.00007 0.00161 0.00421 0.02531 -0.00139 31 13 H 1S -0.01367 -0.00213 -0.00498 -0.00258 -0.00106 32 14 H 1S 0.01200 0.00264 0.55445 0.14481 -0.39645 33 15 H 1S 0.39658 -0.69521 -0.00744 -0.01683 -0.01205 34 16 H 1S 0.00106 -0.00025 0.00903 -0.00548 0.01366 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04800 1.12397 18 1PX -0.17381 -0.03115 0.98523 19 1PY 0.05768 -0.03054 -0.00308 1.08811 20 1PZ -0.09422 0.03544 -0.02444 0.04789 1.07118 21 6 C 1S 0.00571 0.29854 0.33360 0.25667 -0.27034 22 1PX 0.00272 -0.36371 0.19745 -0.34377 0.51629 23 1PY -0.00784 -0.23943 -0.30625 -0.06756 0.18156 24 1PZ 0.00324 0.25174 0.62744 0.12869 0.07690 25 7 H 1S 0.00160 0.03982 0.05907 0.02677 -0.02000 26 8 H 1S -0.01923 0.00452 -0.00089 0.01641 0.00242 27 9 H 1S -0.01897 0.00898 -0.03444 0.01414 -0.02081 28 10 H 1S 0.59532 -0.00044 -0.02489 0.00036 -0.01252 29 11 H 1S 0.01236 0.55217 -0.24727 0.30604 0.70774 30 12 H 1S 0.00860 -0.01270 -0.01418 -0.00704 0.02011 31 13 H 1S -0.00025 0.55287 -0.07154 -0.80683 -0.10572 32 14 H 1S -0.69506 0.00667 -0.01391 0.00269 -0.01080 33 15 H 1S 0.00265 0.00881 -0.03341 0.01335 -0.01841 34 16 H 1S -0.00215 0.01343 -0.01324 0.00994 -0.00218 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05282 1.00962 23 1PY -0.02890 -0.02690 0.99299 24 1PZ -0.03461 -0.00529 0.02303 1.05069 25 7 H 1S -0.01954 -0.00763 -0.01996 -0.01001 0.86249 26 8 H 1S -0.01653 -0.03879 -0.01714 -0.03439 0.07758 27 9 H 1S 0.00204 -0.00865 0.00210 -0.00719 0.00015 28 10 H 1S 0.00801 0.03161 -0.00790 0.03351 0.00247 29 11 H 1S 0.00167 0.02992 0.00612 0.00069 0.00759 30 12 H 1S 0.56720 0.42611 -0.37935 -0.56416 -0.01510 31 13 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01274 32 14 H 1S 0.00072 0.02825 -0.00425 0.02080 0.00308 33 15 H 1S 0.00161 -0.00247 -0.00099 -0.00104 0.00670 34 16 H 1S 0.04892 0.00297 0.06705 0.00971 -0.01991 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00607 0.86255 28 10 H 1S 0.00585 -0.02605 0.86256 29 11 H 1S 0.04883 0.00584 0.00611 0.85079 30 12 H 1S 0.00759 0.00247 0.00014 0.07758 0.86250 31 13 H 1S 0.00059 -0.00197 0.00681 -0.00634 -0.01991 32 14 H 1S 0.00253 0.07691 -0.01059 0.00104 0.00669 33 15 H 1S 0.00107 -0.01058 0.07693 0.00253 0.00308 34 16 H 1S -0.00635 0.00681 -0.00197 0.00060 -0.01274 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00619 0.85614 33 15 H 1S -0.00233 -0.02617 0.85615 34 16 H 1S 0.00219 -0.00233 0.00618 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00949 3 1PY 0.00000 0.00000 0.99318 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02273 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11901 14 1PX 0.00000 0.00000 0.00000 1.02281 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00962 23 1PY 0.00000 0.00000 0.99299 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86256 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00949 3 1PY 0.99318 4 1PZ 1.05071 5 2 C 1S 1.12397 6 1PX 0.98515 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.11900 10 1PX 1.02288 11 1PY 1.02273 12 1PZ 1.11572 13 4 C 1S 1.11901 14 1PX 1.02281 15 1PY 1.02278 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10056 22 1PX 1.00962 23 1PY 0.99299 24 1PZ 1.05069 25 7 H 1S 0.86249 26 8 H 1S 0.85080 27 9 H 1S 0.86255 28 10 H 1S 0.86256 29 11 H 1S 0.85079 30 12 H 1S 0.86250 31 13 H 1S 0.86534 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153948 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153862 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850790 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865337 0.000000 0.000000 0.000000 14 H 0.000000 0.856141 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153948 2 C -0.268389 3 C -0.280325 4 C -0.280330 5 C -0.268489 6 C -0.153862 7 H 0.137507 8 H 0.149200 9 H 0.137454 10 H 0.137445 11 H 0.149210 12 H 0.137499 13 H 0.134663 14 H 0.143859 15 H 0.143850 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 2 C 0.015466 3 C 0.000979 4 C 0.000974 5 C 0.015385 6 C -0.016363 APT charges: 1 1 C -0.194518 2 C -0.219622 3 C -0.303762 4 C -0.303750 5 C -0.219849 6 C -0.194224 7 H 0.154286 8 H 0.122216 9 H 0.150713 10 H 0.150678 11 H 0.122238 12 H 0.154261 13 H 0.154929 14 H 0.135707 15 H 0.135698 16 H 0.154923 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040232 2 C 0.057517 3 C -0.017350 4 C -0.017365 5 C 0.057318 6 C -0.039964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469726531D+02 E-N=-2.461439243773D+02 KE=-2.102707291130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926217 -0.941261 4 O -0.805963 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505152 12 O -0.462291 -0.453823 13 O -0.461047 -0.480586 14 O -0.440218 -0.447709 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188135 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216294 -0.211595 26 V 0.218229 -0.178887 27 V 0.224918 -0.243708 28 V 0.229013 -0.244549 29 V 0.234957 -0.245857 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201747 33 V 0.244616 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102707291130D+01 Exact polarizability: 62.761 -0.009 67.156 -6.714 -0.011 33.559 Approx polarizability: 52.478 -0.012 60.150 -7.643 -0.013 24.972 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 --- -948.7139 -2.3903 -1.1775 -0.1737 -0.0063 2.3804 Low frequencies --- 3.8787 145.0497 200.5267 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133760 4.9023160 3.6312528 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 -- -948.7139 145.0497 200.5267 Red. masses -- 6.8315 2.0453 4.7273 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7324 0.5777 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.11 3 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 4 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 5 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 6 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 8 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 9 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 10 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 11 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 12 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 14 1 0.19 -0.05 0.08 0.20 0.21 -0.30 -0.17 -0.30 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 16 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 4 5 6 A A A Frequencies -- 272.3091 355.0662 406.8601 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6348 1.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 4 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 5 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 8 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 9 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 10 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 11 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 12 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 14 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4362 592.4188 661.9990 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5575 3.2335 5.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 3 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 8 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 9 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 10 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 11 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 12 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 13 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 14 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 712.9471 796.7882 863.1611 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7721 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 5 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 6 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 8 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.21 0.42 -0.16 10 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 11 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 12 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 13 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 14 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 16 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9674 924.2084 927.0264 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9064 26.7721 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 2 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 3 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 4 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 5 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 0.33 0.02 0.27 0.00 0.02 0.03 8 1 0.27 0.26 0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 9 1 -0.21 -0.03 -0.10 0.07 -0.02 0.05 0.45 0.02 0.25 10 1 -0.21 0.03 -0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 11 1 0.27 -0.26 0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 12 1 0.20 -0.06 0.19 0.34 -0.02 0.27 0.00 0.02 -0.03 13 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 14 1 -0.24 -0.01 -0.07 0.10 -0.02 0.03 0.46 -0.02 0.13 15 1 -0.23 0.01 -0.07 0.09 0.02 0.03 -0.46 -0.02 -0.13 16 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6986 973.5338 1035.6162 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4566 2.0768 0.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 3 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 4 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 8 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 9 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 10 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 11 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 12 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 13 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 14 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 16 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8474 1092.2859 1092.6755 Red. masses -- 1.4826 1.2146 1.3300 Frc consts -- 0.9591 0.8538 0.9356 IR Inten -- 10.1482 110.2048 3.2462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.01 -0.01 2 6 -0.01 0.10 -0.04 0.05 0.01 0.04 0.07 0.04 0.04 3 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 4 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 5 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.05 0.03 -0.03 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 8 1 0.15 -0.31 -0.10 -0.30 -0.04 -0.10 -0.36 -0.14 -0.16 9 1 0.13 0.02 0.08 -0.28 -0.06 -0.14 -0.30 -0.10 -0.15 10 1 -0.13 0.01 -0.08 -0.33 0.08 -0.17 0.23 -0.08 0.11 11 1 -0.15 -0.31 0.10 -0.36 0.06 -0.13 0.29 -0.13 0.14 12 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 13 1 0.39 0.05 -0.28 -0.29 0.04 -0.16 0.29 -0.03 0.08 14 1 -0.20 0.04 -0.05 -0.40 0.08 -0.11 0.30 0.00 0.06 15 1 0.20 0.04 0.05 -0.33 -0.08 -0.10 -0.38 -0.02 -0.08 16 1 -0.39 0.05 0.28 -0.22 -0.04 -0.14 -0.35 -0.04 -0.11 22 23 24 A A A Frequencies -- 1132.4190 1176.4499 1247.8538 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 3 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 8 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 10 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 11 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 12 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 13 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 14 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 15 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0838 1306.1362 1324.1639 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1903 0.3237 23.8856 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 5 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 9 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 10 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 11 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 12 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 13 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 14 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2367 1388.7166 1443.9982 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7923 IR Inten -- 9.6724 15.5375 1.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 2 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 3 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 5 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 7 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 8 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 9 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 10 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 11 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 12 1 0.05 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 13 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 14 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 16 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.9256 1609.7477 2704.6712 Red. masses -- 8.9515 7.0486 1.0872 Frc consts -- 13.6017 10.7614 4.6858 IR Inten -- 1.6008 0.1672 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 2 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 3 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 4 6 0.01 -0.39 0.01 0.01 -0.01 0.01 0.02 0.00 -0.05 5 6 0.12 0.15 -0.13 0.20 0.19 -0.20 0.00 0.01 0.01 6 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 7 1 0.01 0.02 0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 8 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 9 1 -0.11 -0.01 0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 10 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 11 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.14 12 1 0.01 -0.03 0.07 0.08 0.37 0.00 -0.02 0.02 0.03 13 1 0.05 0.09 -0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 15 1 0.08 0.00 -0.19 0.00 0.02 0.01 0.06 0.26 -0.39 16 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7075 2711.7446 2735.7971 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4429 10.0151 86.9585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 8 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 9 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 10 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 11 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 12 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 13 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 14 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 15 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0776 2758.4357 2762.5898 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8908 90.7856 28.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 0.02 3 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.02 0.00 5 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 0.03 -0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 0.02 0.01 -0.02 8 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 0.10 0.13 -0.32 9 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 -0.11 0.12 0.16 10 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 0.11 0.12 -0.16 11 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 -0.10 0.13 0.32 12 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 -0.02 0.01 0.02 13 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 -0.06 -0.50 -0.05 14 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 -0.04 0.13 0.21 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 0.04 0.13 -0.21 16 1 0.02 -0.16 0.01 0.04 -0.28 0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7500 2771.6690 2774.1366 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0670 24.7732 140.8753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 3 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 6 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 9 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 10 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 11 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 12 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 13 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 14 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 15 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 16 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24741 466.80079 734.93312 X 0.99964 -0.00065 -0.02685 Y 0.00065 1.00000 -0.00005 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09350 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.51 391.79 510.86 585.38 (Kelvin) 672.54 852.36 952.47 1025.77 1146.40 1241.89 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.62 1571.55 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129085D-45 -45.889125 -105.663616 Total V=0 0.357072D+14 13.552756 31.206373 Vib (Bot) 0.328866D-58 -58.482982 -134.662042 Vib (Bot) 1 0.139989D+01 0.146095 0.336397 Vib (Bot) 2 0.994158D+00 -0.002545 -0.005860 Vib (Bot) 3 0.708876D+00 -0.149430 -0.344075 Vib (Bot) 4 0.517903D+00 -0.285751 -0.657966 Vib (Bot) 5 0.435867D+00 -0.360646 -0.830418 Vib (Bot) 6 0.361628D+00 -0.441738 -1.017139 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370365 Vib (V=0) 0.909702D+01 0.958899 2.207947 Vib (V=0) 1 0.198651D+01 0.298090 0.686378 Vib (V=0) 2 0.161281D+01 0.207584 0.477979 Vib (V=0) 3 0.136747D+01 0.135918 0.312962 Vib (V=0) 4 0.121988D+01 0.086316 0.198751 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111707D+01 0.048080 0.110709 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003731 -0.000000740 -0.000001498 2 6 0.000007770 -0.000005136 -0.000000540 3 6 -0.000007046 -0.000003248 0.000009078 4 6 0.000007829 0.000012494 -0.000009825 5 6 -0.000002736 -0.000002696 0.000003845 6 6 -0.000001561 -0.000002559 -0.000005340 7 1 -0.000000649 -0.000000181 0.000000497 8 1 0.000002782 -0.000000348 -0.000004024 9 1 -0.000001868 0.000002886 0.000002353 10 1 0.000003356 0.000001334 -0.000000277 11 1 -0.000000222 0.000000285 0.000003871 12 1 0.000000841 -0.000000279 -0.000001191 13 1 0.000006366 -0.000001532 -0.000000308 14 1 -0.000002891 0.000001606 0.000002201 15 1 -0.000002974 -0.000000064 0.000000293 16 1 -0.000005266 -0.000001821 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012494 RMS 0.000004081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007498 RMS 0.000002347 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 --- -0.09129 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39936 0.54364 Eigenvalues --- 0.55806 0.63932 Eigenvectors required to have negative eigenvalues: R11 R4 D44 D45 D2 1 0.56911 0.51741 0.21227 0.19266 -0.17149 A34 R2 R7 D5 R15 1 0.16753 0.15591 -0.15366 -0.15361 -0.13785 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021582 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R2 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99599 0.00000 0.00000 0.00027 0.00027 3.99626 R5 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R8 4.40857 0.00000 0.00000 -0.00018 -0.00018 4.40839 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R11 3.99653 0.00000 0.00000 -0.00027 -0.00027 3.99626 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 4.40825 0.00000 0.00000 0.00013 0.00013 4.40839 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R16 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R17 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.30036 0.00000 0.00000 -0.00049 -0.00049 4.29987 A1 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A4 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A5 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A6 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A7 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A8 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A9 1.91775 0.00001 0.00000 0.00014 0.00014 1.91790 A10 1.56400 0.00000 0.00000 0.00000 0.00000 1.56401 A11 1.57235 0.00000 0.00000 -0.00026 -0.00026 1.57209 A12 1.72083 0.00000 0.00000 0.00030 0.00030 1.72113 A13 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A14 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A15 2.04326 0.00000 0.00000 -0.00029 -0.00029 2.04297 A16 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A17 1.91805 -0.00001 0.00000 -0.00015 -0.00015 1.91790 A18 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A19 1.72143 -0.00001 0.00000 -0.00030 -0.00030 1.72113 A20 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A21 1.56393 0.00000 0.00000 0.00007 0.00007 1.56401 A22 1.57194 0.00000 0.00000 0.00014 0.00014 1.57209 A23 1.28213 0.00000 0.00000 0.00022 0.00022 1.28235 A24 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99325 A25 2.04279 0.00000 0.00000 0.00018 0.00018 2.04296 A26 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A27 1.78151 -0.00001 0.00000 -0.00017 -0.00017 1.78134 A28 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12521 A29 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A30 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A31 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A32 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A33 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A34 1.41959 0.00000 0.00000 0.00035 0.00035 1.41994 D1 -1.04090 0.00000 0.00000 0.00021 0.00021 -1.04069 D2 0.58431 0.00000 0.00000 -0.00006 -0.00006 0.58425 D3 -2.97162 0.00000 0.00000 0.00002 0.00002 -2.97159 D4 1.91849 0.00000 0.00000 0.00023 0.00023 1.91871 D5 -2.73949 0.00000 0.00000 -0.00004 -0.00004 -2.73953 D6 -0.01223 0.00000 0.00000 0.00004 0.00004 -0.01219 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.96266 0.00000 0.00000 -0.00004 -0.00004 2.96261 D9 -2.96257 0.00000 0.00000 -0.00004 -0.00004 -2.96261 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 0.90924 0.00000 0.00000 -0.00041 -0.00041 0.90882 D12 3.05486 0.00000 0.00000 -0.00041 -0.00041 3.05445 D13 -1.23514 0.00000 0.00000 -0.00035 -0.00035 -1.23549 D14 3.08824 0.00000 0.00000 -0.00038 -0.00038 3.08785 D15 -1.04933 0.00000 0.00000 -0.00038 -0.00038 -1.04971 D16 0.94386 0.00000 0.00000 -0.00032 -0.00032 0.94354 D17 -2.14240 0.00000 0.00000 0.00026 0.00026 -2.14214 D18 1.38474 0.00000 0.00000 0.00019 0.00019 1.38493 D19 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D20 1.77999 0.00000 0.00000 0.00044 0.00044 1.78043 D21 0.45642 0.00000 0.00000 0.00036 0.00036 0.45678 D22 -1.78884 0.00000 0.00000 0.00037 0.00037 -1.78847 D23 -0.45713 0.00000 0.00000 0.00035 0.00035 -0.45678 D24 1.32332 0.00000 0.00000 0.00033 0.00033 1.32365 D25 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D26 -2.24551 0.00000 0.00000 0.00026 0.00026 -2.24525 D27 -1.78080 0.00000 0.00000 0.00037 0.00037 -1.78043 D28 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D29 -1.32392 0.00000 0.00000 0.00027 0.00027 -1.32365 D30 2.71401 0.00000 0.00000 0.00028 0.00028 2.71429 D31 1.78824 0.00000 0.00000 0.00023 0.00023 1.78847 D32 -2.71450 0.00000 0.00000 0.00021 0.00021 -2.71429 D33 2.24512 0.00000 0.00000 0.00013 0.00013 2.24525 D34 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D35 -2.15264 0.00000 0.00000 -0.00040 -0.00040 -2.15304 D36 -0.90839 0.00000 0.00000 -0.00043 -0.00043 -0.90882 D37 -3.08746 0.00000 0.00000 -0.00040 -0.00040 -3.08785 D38 -3.05404 0.00000 0.00000 -0.00041 -0.00041 -3.05445 D39 1.05009 0.00000 0.00000 -0.00038 -0.00038 1.04971 D40 1.23587 0.00000 0.00000 -0.00038 -0.00038 1.23549 D41 -0.94319 0.00000 0.00000 -0.00035 -0.00035 -0.94354 D42 1.04047 0.00000 0.00000 0.00022 0.00022 1.04069 D43 -1.91896 0.00000 0.00000 0.00024 0.00024 -1.91871 D44 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D45 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D46 2.97156 0.00000 0.00000 0.00003 0.00003 2.97159 D47 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-9.605694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3329 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1149 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,9) 2.2757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7125 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1412 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9254 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.7632 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.9597 -DE/DX = 0.0 ! ! A7 A(3,2,16) 102.0539 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3659 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8792 -DE/DX = 0.0 ! ! A10 A(2,3,9) 89.6107 -DE/DX = 0.0 ! ! A11 A(2,3,15) 90.0891 -DE/DX = 0.0 ! ! A12 A(4,3,8) 98.5965 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.9033 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.649 -DE/DX = 0.0 ! ! A15 A(8,3,15) 117.07 -DE/DX = 0.0 ! ! A16 A(9,3,15) 114.2012 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.896 -DE/DX = 0.0 ! ! A18 A(3,4,10) 120.9023 -DE/DX = 0.0 ! ! A19 A(3,4,11) 98.6306 -DE/DX = 0.0 ! ! A20 A(3,4,14) 120.649 -DE/DX = 0.0 ! ! A21 A(5,4,10) 89.6069 -DE/DX = 0.0 ! ! A22 A(5,4,14) 90.0657 -DE/DX = 0.0 ! ! A23 A(10,4,11) 73.4608 -DE/DX = 0.0 ! ! A24 A(10,4,14) 114.2062 -DE/DX = 0.0 ! ! A25 A(11,4,14) 117.0431 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9236 -DE/DX = 0.0 ! ! A27 A(4,5,13) 102.0732 -DE/DX = 0.0 ! ! A28 A(6,5,11) 121.7662 -DE/DX = 0.0 ! ! A29 A(6,5,13) 120.9573 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3677 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7141 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3414 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1406 -DE/DX = 0.0 ! ! A34 A(2,8,9) 81.3366 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6391 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 33.4784 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -170.2611 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9212 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -156.9612 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -0.7008 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7478 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7428 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0036 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0954 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 175.0306 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -70.7683 -DE/DX = 0.0 ! ! D14 D(16,2,3,4) 176.9428 -DE/DX = 0.0 ! ! D15 D(16,2,3,9) -60.122 -DE/DX = 0.0 ! ! D16 D(16,2,3,15) 54.0791 -DE/DX = 0.0 ! ! D17 D(1,2,8,9) -122.7505 -DE/DX = 0.0 ! ! D18 D(16,2,8,9) 79.3396 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0263 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 101.9858 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 26.1511 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -102.4929 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -26.1916 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) 75.8205 -DE/DX = 0.0 ! ! D25 D(8,3,4,11) -0.0142 -DE/DX = 0.0 ! ! D26 D(8,3,4,14) -128.6582 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -102.0322 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0201 -DE/DX = 0.0 ! ! D29 D(9,3,4,11) -75.8548 -DE/DX = 0.0 ! ! D30 D(9,3,4,14) 155.5012 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 102.4585 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -155.5295 -DE/DX = 0.0 ! ! D33 D(15,3,4,11) 128.6358 -DE/DX = 0.0 ! ! D34 D(15,3,4,14) -0.0082 -DE/DX = 0.0 ! ! D35 D(9,3,8,2) -123.3373 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -52.0472 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -176.8983 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -174.9834 -DE/DX = 0.0 ! ! D39 D(10,4,5,13) 60.1655 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) 70.8103 -DE/DX = 0.0 ! ! D41 D(14,4,5,13) -54.0408 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 59.6144 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -109.9481 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) -33.4741 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 156.9634 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) 170.258 -DE/DX = 0.0 ! ! D47 D(13,5,6,12) 0.6955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|TFI15|08-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.1780770291,-0.8365549969,-0.2985815064|C,-0.2 385519773,-1.4416132108,0.5107159042|C,1.5210621176,-0.5343773246,-0.2 323588697|C,1.3749000558,0.8396102968,-0.2380032448|C,-0.5372982787,1. 3630068773,0.4983695116|C,-1.3275384336,0.5665999945,-0.3047363046|H,- 1.6958961534,-1.4152979099,-1.0629743267|H,0.0228720462,-1.0373859926, 1.4837089842|H,2.094263519,-1.0294822939,0.5414444362|H,1.8301815126,1 .4504397423,0.531437428|H,-0.1973829688,1.0314275821,1.4745505675|H,-1 .9549925248,1.0166166423,-1.0736126867|H,-0.5361912027,2.4391082179,0. 3863033909|H,1.1661809079,1.368997224,-1.1598439232|H,1.4290482457,-1. 1033144364,-1.1496687075|H,-0.0106748363,-2.4942744121,0.4080773471||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.179e-009|RMSF=4. 081e-006|ZeroPoint=0.1292307|Thermal=0.135649|Dipole=0.2072111,0.02221 5,0.0608598|DipoleDeriv=-0.2809998,-0.1575765,0.0644262,0.0655137,-0.1 248991,-0.0665498,-0.0814485,0.0291603,-0.1776544,-0.0182308,0.0062679 ,-0.0310412,0.0509731,-0.3469557,-0.0191498,-0.0216792,0.0202752,-0.29 3681,-0.4018141,0.1647568,-0.0488186,-0.0060054,-0.2057551,-0.0195087, 0.0687628,0.0050666,-0.3037154,-0.3605067,-0.1984906,-0.0501744,-0.027 007,-0.246845,0.008325,0.0685402,0.0089113,-0.3038986,-0.0213339,0.063 5234,-0.0346158,0.0192444,-0.3444286,0.0125974,-0.0167936,-0.0240224,- 0.2937855,-0.2925577,0.1218452,0.0478203,-0.1024721,-0.1122993,0.07795 8,-0.0726155,-0.0459861,-0.1778159,0.1684954,0.0646372,0.0120224,0.079 1654,0.1271553,0.0433375,0.0537947,0.0539731,0.167207,0.1069088,-0.016 2804,0.0085827,0.0037334,0.0605757,0.0315897,-0.00039,-0.0755722,0.199 165,0.1970552,-0.0148759,0.0002234,-0.0480632,0.1232607,-0.021898,0.08 30129,-0.0549823,0.1318239,0.1807205,0.0271865,-0.0045647,0.06104,0.14 01864,0.0214459,0.0692201,0.0711591,0.1311272,0.1023105,0.0253674,0.01 47279,0.0051565,0.0656217,-0.0279013,-0.0165101,0.0749868,0.1987829,0. 1961481,-0.0495148,0.0213354,-0.0636565,0.0986651,-0.0392915,0.0645035 ,-0.0408888,0.1679686,0.1014564,0.011031,-0.0113898,-0.0274418,0.25316 93,0.0244707,-0.0045435,-0.0262236,0.1101625,0.106055,-0.0083093,0.012 7176,0.027678,0.1335802,-0.0380602,-0.0842667,-0.0844457,0.1674859,0.1 113248,0.0034804,0.0043705,-0.0332897,0.1292352,0.0401668,-0.0998463,0 .0651553,0.1665341,0.1048722,-0.0430596,-0.0055954,-0.0046183,0.249751 9,-0.0275406,-0.0099851,0.0234065,0.1101439|Polar=62.6265902,-0.454399 7,67.1096872,7.067638,0.6097912,33.7398201|HyperPolar=-61.4818814,-4.8 302834,-8.0675214,-2.3076889,19.8588384,0.8372836,12.0029322,-5.692885 9,-0.7284022,-1.9268154|PG=C01 [X(C6H10)]|NImag=1||0.39947838,-0.07316 530,0.61110155,0.24586366,-0.00168272,0.40607349,-0.18256418,0.0090328 2,-0.12112490,0.22264501,0.13626846,-0.14920457,0.11031147,-0.18951039 ,0.47392785,-0.16848931,0.08805514,-0.20694333,0.22802878,-0.04017089, 0.46275822,-0.05299124,0.05877195,-0.02808630,0.09012129,0.02156603,-0 .00179868,0.15493420,-0.05362430,0.08582681,-0.03964645,0.13203198,0.0 1078125,-0.00119142,-0.17849170,0.58839944,0.01602998,-0.02548486,0.01 377149,-0.04024595,-0.00843965,-0.00954388,0.11545090,0.05812978,0.382 24986,-0.04096555,0.06699411,-0.02774971,0.08267978,0.00364247,0.00412 808,-0.11333633,-0.05147745,0.01816664,0.10048527,0.03348448,-0.071903 10,0.02920455,-0.10056757,-0.01990185,0.00108710,0.10822672,-0.3762557 7,-0.02702524,0.07457798,0.64204700,0.01026627,-0.02401284,0.00995432, -0.02669640,0.00011822,-0.00111859,0.01114126,0.03257067,-0.07577515,0 .12414270,-0.03452452,0.38309658,0.05114063,-0.11770317,0.03581114,-0. 10890783,-0.00895042,-0.00720640,0.05824431,0.11709861,-0.02702625,0.1 1817072,-0.10923692,-0.04003090,0.15544875,-0.00940860,-0.06272786,-0. 01687473,-0.01245581,-0.00976890,-0.00385277,0.01320371,0.00453060,-0. 00576521,0.00152746,-0.01728861,-0.00015037,0.12278350,0.54234021,0.00 233665,-0.03079421,0.00779916,-0.00787221,0.00229576,-0.00309866,0.004 21890,-0.00010268,-0.00109611,-0.00187253,0.00072270,-0.00958843,0.213 10097,0.08672300,0.46163517,-0.07396826,0.06847944,-0.00884596,0.01989 310,0.02715048,-0.00443232,-0.02163790,-0.02257226,0.00514426,-0.04572 011,0.02533347,0.01002201,-0.15097209,-0.13785692,-0.14491272,0.378307 51,-0.02328834,-0.28424557,-0.04792985,0.13576931,-0.03103976,0.031032 90,-0.05641256,-0.09127054,0.02646194,-0.08741303,0.07915600,0.0276365 5,-0.01020973,-0.18286510,-0.12177293,0.02514221,0.63277564,-0.0185343 9,0.04681916,-0.08057673,0.03029244,0.02439549,0.00733554,-0.02053032, -0.03352701,0.01000567,-0.03508213,0.03230167,0.01321798,-0.09506160,- 0.13370871,-0.20494255,0.23977031,0.05151374,0.40560398,-0.08249950,-0 .04246693,-0.05946698,-0.01074105,-0.00535711,-0.02554178,-0.00203850, -0.00302872,0.00091272,-0.00197547,0.00273862,0.00086560,0.00539026,0. 00130941,-0.00153315,0.00359607,-0.00727694,-0.00219812,0.08803382,-0. 04660168,-0.08476464,-0.06931995,0.00477297,0.00663113,0.00613267,-0.0 0019515,-0.00065622,0.00007167,-0.00024516,0.00082422,0.00021016,0.001 40979,-0.00284478,0.00023679,-0.01235198,-0.03394289,-0.02219064,0.052 01071,0.11556483,-0.05546400,-0.07262874,-0.12548034,-0.02688846,-0.00 459106,-0.02144272,0.00192923,0.00312498,-0.00124388,0.00223379,-0.001 93532,-0.00075136,-0.00437802,-0.00056497,0.00146840,-0.00355873,-0.00 757580,0.00031915,0.08855507,0.08390102,0.14686787,-0.01652273,0.00908 946,-0.03084008,-0.02504415,-0.01425506,-0.03570717,-0.01428283,-0.013 14653,0.01133423,-0.00795439,0.00785424,0.00311663,0.00984788,0.001872 18,0.00034099,-0.00438805,-0.01026586,-0.00273835,0.00158580,0.0015372 0,-0.00396334,0.05060001,0.00056665,0.01298296,0.00657496,-0.00937434, -0.06073019,-0.06089718,-0.00532534,-0.00388704,0.00379681,-0.00379544 ,0.00289454,0.00164292,0.00495256,-0.00187965,0.00208639,-0.00152105,- 0.00509099,-0.00049823,0.00232938,-0.00030564,-0.00072343,0.01506144,0 .06811595,-0.01311878,-0.00918186,-0.02226377,-0.05287278,-0.06541951, -0.18635174,0.01394036,0.01059155,-0.01073146,0.00507753,-0.00501071,- 0.00217930,-0.00624961,-0.00012558,-0.00053898,0.00167414,0.00692095,0 .00078443,-0.00275150,0.00029346,0.00051514,0.05681758,0.06986187,0.22 402681,0.00420635,-0.00780245,0.00372574,-0.02580749,-0.00412488,-0.00 101553,-0.07806147,0.06154037,-0.07755281,0.00724875,-0.00007019,-0.00 899584,-0.00940203,-0.00092878,-0.00029744,0.00201598,0.00839093,0.002 97740,0.00028204,-0.00000162,-0.00041573,-0.00068922,0.00022257,0.0003 7563,0.09653656,0.00109450,-0.00166159,0.00086373,-0.00421724,-0.00000 921,0.00011123,0.04705453,-0.06848467,0.05766778,0.01955203,-0.0310697 0,0.02274243,-0.00213127,-0.00065076,-0.00000662,-0.00000271,0.0018941 2,0.00051127,0.00007390,0.00002092,-0.00007473,-0.00007737,0.00040668, -0.00021092,-0.05822065,0.09731007,-0.00170681,0.00243673,-0.00144673, 0.00410629,0.00077710,0.00116312,-0.07468304,0.05534895,-0.13237253,-0 .00760017,0.01386076,0.00065049,0.00389586,0.00042308,-0.00021728,0.00 009545,-0.00308606,-0.00085506,-0.00014661,-0.00002134,0.00013980,0.00 073231,0.00009003,0.00051591,0.08908886,-0.07486556,0.15086265,0.00373 210,-0.00796401,0.00308913,-0.00964136,-0.00100839,-0.00028938,0.00956 681,0.00878312,-0.00407620,-0.05516916,-0.05912337,-0.06311279,-0.0263 6287,-0.00155299,-0.00098996,0.00255957,0.00874111,0.00374861,0.000260 44,0.00005158,-0.00027978,0.00080112,0.00024573,-0.00047447,-0.0025128 8,-0.00051781,0.00150472,0.07244796,0.00039557,0.00019880,0.00011883,0 .00022544,-0.00040621,-0.00005396,-0.01081792,-0.03369610,-0.02386255, -0.04462452,-0.09240033,-0.07307242,-0.00142062,0.00056195,-0.00031938 ,-0.00019380,-0.00004374,-0.00007203,-0.00008661,-0.00007668,-0.000075 41,-0.00004884,-0.00008327,0.00000297,0.00007795,-0.00041228,-0.000167 47,0.05336952,0.12271539,-0.00055240,0.00301608,-0.00087810,0.00388157 ,0.00040484,-0.00021797,-0.00441559,-0.01485557,0.00095794,-0.06091705 ,-0.07022096,-0.13137545,0.00415291,0.00010649,0.00116814,-0.00114886, -0.00274043,-0.00141771,-0.00023303,-0.00013091,-0.00004709,-0.0002169 9,-0.00001386,0.00029852,0.00143160,0.00048699,0.00050534,0.07082890,0 .09222772,0.14954688,-0.00684899,0.00987308,-0.00287638,0.01074432,0.0 0085196,0.00077371,-0.00665005,-0.00988621,0.00347322,-0.01765168,0.01 030690,0.01178157,-0.03139242,0.02009107,-0.04777916,-0.01318771,-0.01 499773,-0.02862728,-0.00041142,0.00006890,0.00036282,-0.00072443,-0.00 068814,0.00057883,0.00080419,0.00023799,-0.00021746,-0.00061372,-0.000 13475,0.00073439,0.05745825,0.00117077,-0.00269014,-0.00005733,-0.0022 8798,-0.00279210,-0.00195036,0.00177690,0.00162155,-0.00097971,0.00250 637,-0.00062268,-0.00141090,0.01506009,-0.05337324,0.05086215,-0.00633 110,0.00962611,-0.01320791,-0.00014723,0.00003696,0.00009348,0.0003215 0,0.00100469,0.00068989,-0.00005921,-0.00008567,-0.00002872,-0.0004374 9,0.00033207,0.00006631,-0.01667537,0.06016075,0.00307899,-0.00637629, 0.00084179,-0.00611035,-0.00117212,-0.00051485,0.00389266,0.00592879,- 0.00221542,0.01583372,-0.00750640,-0.01062730,-0.06548095,0.05167720,- 0.18736110,-0.01469571,0.00592434,-0.02223969,0.00000582,0.00006823,-0 .00011322,0.00070762,-0.00056219,-0.00002502,-0.00046314,-0.00009958,0 .00029954,0.00032596,0.00028621,0.00051490,0.07027673,-0.05491119,0.22 511734,-0.00210072,0.01406896,-0.00694746,0.00558969,0.00049469,-0.001 45037,-0.00134056,-0.00319703,0.00091743,-0.00264140,0.00261068,0.0008 8291,-0.01004765,0.00154777,-0.02368058,-0.10081896,0.03829752,-0.0730 4691,-0.00021675,-0.00006308,0.00092537,-0.00040771,0.00005158,0.00001 918,0.00023894,0.00015234,-0.00025646,0.00028552,-0.00001820,-0.000147 27,0.00230450,-0.00179106,-0.00261143,0.11049471,0.01914743,-0.0279906 4,0.02149219,0.00036912,-0.00304703,-0.00051461,-0.00020512,0.00020667 ,-0.00003167,-0.00021069,-0.00007568,0.00011186,-0.00860280,0.00586918 ,-0.01162084,0.04246216,-0.06533120,0.05475075,0.00018057,-0.00072213, 0.00033037,-0.00016139,0.00003248,-0.00006690,0.00001369,-0.00005370,0 .00007888,0.00005498,0.00001735,-0.00000888,-0.00101013,-0.00102651,-0 .00085405,-0.05210121,0.09182511,-0.00524352,0.00691531,0.00006408,-0. 00439854,-0.00033010,0.00147131,0.00177745,0.00235023,-0.00076887,0.00 254277,-0.00265566,-0.00121830,-0.02716669,-0.00141191,-0.02137873,-0. 06986722,0.05882372,-0.12659484,0.00097251,-0.00012164,0.00002219,0.00 037529,-0.00001623,-0.00011208,-0.00028948,0.00001490,-0.00004804,-0.0 0042225,-0.00001337,0.00013925,-0.00401720,-0.00011587,0.00051839,0.10 466575,-0.06292928,0.14814758,0.00162017,0.00003412,-0.00551602,0.0010 8014,0.00093814,0.00026543,-0.00156344,-0.00171307,0.00076245,-0.00514 852,0.00732518,0.00100685,-0.03422327,0.00211676,0.00052272,0.00059294 ,-0.02204601,-0.00266442,0.00003757,-0.00052041,0.00015453,0.00002245, 0.00007507,0.00013250,0.00013959,0.00015343,-0.00017309,-0.00084820,0. 00064967,0.00011578,0.00470527,0.00712450,-0.00411764,-0.00156281,-0.0 0047760,0.00121974,0.03540105,-0.00194097,-0.00111405,-0.00050810,-0.0 0023466,0.00035395,-0.00016300,0.00011023,0.00014029,-0.00002122,0.003 79892,-0.00363483,-0.00093082,-0.00083438,-0.22223034,0.02049670,-0.00 954608,-0.03071074,-0.00705663,0.00006763,-0.00024155,-0.00009138,0.00 005630,0.00014123,0.00024939,0.00005517,-0.00000443,0.00000204,0.00050 652,0.00016464,0.00022245,0.00185025,-0.01223196,0.00778226,-0.0001614 0,0.00040710,-0.00060938,0.00581208,0.26905580,-0.00245924,-0.00144294 ,0.00156764,-0.00069906,-0.00036073,0.00000904,0.00076079,0.00115493,- 0.00050127,0.00206100,-0.00327345,-0.00000464,-0.00043290,0.02240359,- 0.03800930,-0.00463859,-0.01864130,0.00118465,0.00007301,-0.00016456,- 0.00012867,-0.00003250,-0.00020944,-0.00015147,-0.00008036,-0.00012073 ,0.00016973,-0.00004627,-0.00007529,0.00003760,-0.00362976,0.02056919, -0.00409807,0.00077633,-0.00076113,-0.00066651,0.00785864,-0.01863370, 0.04068425,0.00356586,-0.00718242,0.00278796,-0.00949819,-0.00118438,- 0.00013758,0.00929078,0.01748510,-0.00570484,-0.02922174,0.00336002,-0 .03530108,-0.01884067,-0.00076253,0.00833263,0.00060585,0.00757175,0.0 0453732,0.00021487,0.00006144,-0.00012691,0.00084073,0.00027465,-0.000 46890,0.00389785,0.00118155,-0.00197064,0.00143148,0.00247510,-0.01144 562,0.00054362,-0.00005063,-0.00037389,0.00009651,-0.00001130,-0.00014 308,-0.00034044,0.00023208,0.00059788,0.03985669,0.00035562,0.00018035 ,-0.00000217,0.00023354,-0.00040340,-0.00003705,0.00923271,-0.03042372 ,0.02698864,0.01558058,-0.07771131,0.07620980,-0.00051362,0.00068998,0 .00096538,-0.00061077,-0.00002100,0.00005476,-0.00009755,-0.00006566,- 0.00004330,0.00001770,-0.00002568,0.00002737,0.00020554,-0.00292654,0. 00011980,-0.00238190,0.00608346,-0.00802081,0.00001738,-0.00001990,0.0 0015695,-0.00001520,0.00006848,-0.00004196,0.00055864,0.00011544,-0.00 051625,-0.02274458,0.10495119,-0.00235022,0.00316988,-0.00165573,0.003 76825,0.00046945,0.00028021,-0.00472526,0.00743114,-0.00131086,-0.0389 1353,0.08395120,-0.17276118,0.01304481,0.00057790,-0.00612512,-0.00025 016,-0.00386299,-0.00175510,0.00000592,0.00007934,0.00029078,-0.000380 44,-0.00011993,0.00018005,-0.00119297,-0.00022444,0.00045617,-0.008480 77,0.00497754,-0.01985998,-0.00035946,0.00014533,-0.00012619,-0.000104 12,-0.00008055,0.00026342,0.00035539,-0.00051446,-0.00009965,0.0382703 4,-0.09614073,0.20165923,0.00200445,-0.00708951,0.00451016,-0.01824231 ,-0.00323841,0.00837333,-0.02745335,0.00734582,-0.01843695,0.01301636, -0.00811859,0.00018409,-0.00928004,-0.00072907,-0.00014721,0.00200597, 0.00759436,0.00265858,0.00008971,0.00001450,-0.00014879,0.00051036,0.0 0016163,-0.00033217,0.00166909,-0.00352706,-0.01283540,0.00388618,0.00 026821,-0.00190019,0.00086298,-0.00008740,-0.00045083,0.00019462,-0.00 000634,-0.00013280,0.00016873,0.00003110,-0.00010806,-0.00263878,0.000 25849,0.00128331,0.03336501,0.00103876,-0.00138559,0.00089918,-0.00345 312,0.00011359,0.00075721,-0.00487810,-0.08087311,-0.08268173,0.000111 38,-0.03444835,-0.02731455,-0.00211354,-0.00060655,0.00001230,0.000024 37,0.00170873,0.00055990,0.00001885,0.00007584,0.00001243,0.00009407,0 .00000789,-0.00023274,0.00136652,0.00584641,0.00522410,0.00125039,-0.0 0291453,-0.00050303,0.00017037,-0.00004820,-0.00012343,0.00015368,-0.0 0004619,0.00001854,0.00014348,-0.00002321,-0.00012472,-0.00072073,-0.0 0044200,0.00010231,0.00740868,0.11309228,-0.00106200,0.00371130,-0.001 79234,0.01289082,0.00212320,-0.00613779,-0.02023467,-0.09099491,-0.171 37888,-0.00304294,-0.00799777,-0.00102579,0.00378817,0.00034087,0.0002 8157,-0.00162535,-0.00361356,-0.00162726,-0.00011901,0.00005846,0.0002 6263,-0.00032030,-0.00021826,-0.00012284,-0.00724117,-0.00686095,-0.01 986290,-0.00122269,-0.00000392,0.00045841,-0.00039804,0.00003906,0.000 17989,0.00002122,-0.00007336,0.00029094,0.00003459,-0.00003278,-0.0000 4466,0.00127999,0.00017874,0.00060945,0.01700594,0.10276656,0.20001925 ,-0.00729339,0.02704276,-0.00433800,-0.04229329,0.03671723,0.00450006, -0.00280819,-0.00715649,0.00085502,-0.00182480,0.00130569,0.00073097,0 .00120000,-0.00075488,0.00023326,0.00111203,0.00038907,-0.00550512,-0. 00160839,0.00005177,0.00106267,0.00580212,-0.00323803,-0.00234633,-0.0 0056612,-0.00080641,0.00016622,0.00017707,-0.00011598,-0.00016809,0.00 005408,-0.00009230,0.00018352,-0.00006850,0.00055873,0.00012716,-0.000 08015,0.00019710,-0.00000164,0.00019718,-0.00009630,0.00002765,-0.0001 5728,-0.00061503,0.00024423,0.04815868,0.01450446,-0.02260155,0.006555 52,0.03967045,-0.21450321,-0.01834398,-0.00361859,-0.00596193,0.001176 12,-0.00052646,0.00039140,0.00017425,0.00041252,0.00024505,0.00021400, 0.00239515,-0.00060181,-0.00064555,-0.00026833,0.00046640,0.00084253,0 .00205038,-0.01358381,-0.00838963,-0.00066489,-0.00011933,-0.00019206, -0.00001683,-0.00004033,-0.00003676,-0.00007582,0.00010875,-0.00021792 ,-0.00003006,-0.00013334,0.00012196,-0.00017370,-0.00018786,0.00019724 ,0.00001543,-0.00004947,0.00003917,-0.00028642,-0.00005682,0.00057688, -0.05338686,0.25662730,-0.00859134,0.01747453,0.00096628,0.00393545,-0 .02041242,-0.03764730,0.00136350,0.00368895,-0.00004694,0.00099340,-0. 00097957,-0.00049414,-0.00076566,0.00020198,0.00000444,-0.00272841,0.0 0091571,0.00155864,0.00060008,0.00089771,-0.00067994,0.00077612,-0.020 79275,-0.00384464,-0.00005612,0.00006469,0.00003965,-0.00010420,0.0001 0274,0.00016919,-0.00007465,0.00019546,-0.00015145,0.00003705,0.000176 86,-0.00013104,0.00004132,-0.00019090,0.00005200,-0.00013230,0.0000992 7,-0.00004582,0.00047790,0.00062945,-0.00011001,0.00422731,0.01792751, 0.04036179||0.00000373,0.00000074,0.00000150,-0.00000777,0.00000514,0. 00000054,0.00000705,0.00000325,-0.00000908,-0.00000783,-0.00001249,0.0 0000983,0.00000274,0.00000270,-0.00000384,0.00000156,0.00000256,0.0000 0534,0.00000065,0.00000018,-0.00000050,-0.00000278,0.00000035,0.000004 02,0.00000187,-0.00000289,-0.00000235,-0.00000336,-0.00000133,0.000000 28,0.00000022,-0.00000028,-0.00000387,-0.00000084,0.00000028,0.0000011 9,-0.00000637,0.00000153,0.00000031,0.00000289,-0.00000161,-0.00000220 ,0.00000297,0.00000006,-0.00000029,0.00000527,0.00000182,-0.00000086|| |@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:19:18 2018.