Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6528. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- butadiene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.59472 0.71192 0.70576 C -1.19968 3.12818 0.70456 C -2.5945 3.1281 0.70408 C -3.2921 1.91989 0.70508 H -3.14448 -0.2404 0.70621 H -0.64948 4.08032 0.7045 H -3.14462 4.08038 0.70313 H -4.39171 1.92008 0.7049 H -1.62102 0.71192 0.70576 H -0.71287 2.28491 0.7054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 estimate D2E/DX2 ! ! R2 R(1,5) 1.0996 estimate D2E/DX2 ! ! R3 R(1,9) 0.9737 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(2,10) 0.9737 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A2 A(4,1,9) 119.9985 estimate D2E/DX2 ! ! A3 A(5,1,9) 119.9972 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A5 A(3,2,10) 119.994 estimate D2E/DX2 ! ! A6 A(6,2,10) 119.9811 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 0.0149 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.9892 estimate D2E/DX2 ! ! D5 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D6 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D7 D(10,2,3,4) 0.0131 estimate D2E/DX2 ! ! D8 D(10,2,3,7) -179.9995 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -0.0376 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D12 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594720 0.711918 0.705762 2 6 0 -1.199676 3.128178 0.704563 3 6 0 -2.594501 3.128100 0.704084 4 6 0 -3.292102 1.919894 0.705080 5 1 0 -3.144479 -0.240399 0.706212 6 1 0 -0.649476 4.080321 0.704504 7 1 0 -3.144623 4.080381 0.703131 8 1 0 -4.391706 1.920077 0.704900 9 1 0 -1.621020 0.711918 0.705762 10 1 0 -0.712868 2.284906 0.705400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.099610 3.889675 3.413102 2.165331 0.000000 6 H 3.889745 1.099680 2.165606 3.413344 4.989355 7 H 3.413055 2.165528 1.099761 2.165516 4.320781 8 H 2.165365 3.412999 2.165471 1.099604 2.494641 9 H 0.973700 2.452722 2.604919 2.061970 1.796618 10 H 2.452684 0.973700 2.061922 2.604935 3.505695 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.320988 2.494420 0.000000 9 H 3.505715 3.697014 3.022640 0.000000 10 H 1.796534 3.022776 3.696884 1.816323 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.395001 -0.571018 -0.000057 2 6 0 1.395063 -0.570914 0.000007 3 6 0 0.697533 0.636972 -0.000168 4 6 0 -0.697605 0.636950 0.000197 5 1 0 -2.494612 -0.571117 -0.000105 6 1 0 2.494743 -0.571283 0.000445 7 1 0 1.247131 1.589556 -0.000383 8 1 0 -1.247289 1.589304 0.000257 9 1 0 -0.908116 -1.414246 -0.000270 10 1 0 0.908207 -1.414159 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4911334 6.6736707 4.9038227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.636170700736 -1.079067271331 -0.000108232779 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 2.636287658845 -1.078870178893 0.000012367216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.318145491976 1.203702927503 -0.000317557878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.318283051386 1.203661466171 0.000371357788 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 H5 Shell 5 S 6 bf 17 - 17 -4.714133024926 -1.079255622647 -0.000198424991 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 H6 Shell 6 S 6 bf 18 - 18 4.714381610811 -1.079568326340 0.000841046978 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 H7 Shell 7 S 6 bf 19 - 19 2.356736459183 3.003825018339 -0.000724253669 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 20 - 20 -2.357034542574 3.003348518848 0.000485005371 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 21 - 21 -1.716090306362 -2.672537955793 -0.000509872728 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 22 - 22 1.716263411673 -2.672373293101 0.000358892956 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.5104277104 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.734217993371E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05554 -0.92103 -0.83142 -0.67817 -0.62775 Alpha occ. eigenvalues -- -0.55515 -0.50938 -0.46044 -0.45912 -0.43721 Alpha occ. eigenvalues -- -0.33567 Alpha virt. eigenvalues -- -0.00450 0.06859 0.17428 0.18024 0.20377 Alpha virt. eigenvalues -- 0.20983 0.21758 0.22526 0.22777 0.25060 Alpha virt. eigenvalues -- 0.26985 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05554 -0.92103 -0.83142 -0.67817 -0.62775 1 1 C 1S 0.37327 -0.48293 0.34963 -0.23001 -0.10136 2 1PX 0.11628 0.00052 -0.04523 0.08003 0.36715 3 1PY 0.08674 -0.08748 -0.16557 0.32602 -0.14485 4 1PZ 0.00001 -0.00001 -0.00002 0.00009 -0.00003 5 2 C 1S 0.37317 0.48305 0.34955 0.23006 -0.10131 6 1PX -0.11629 0.00044 0.04523 0.08027 -0.36699 7 1PY 0.08669 0.08746 -0.16557 -0.32601 -0.14508 8 1PZ 0.00001 0.00002 0.00004 0.00011 -0.00003 9 3 C 1S 0.49104 0.30518 -0.32612 -0.32069 -0.01341 10 1PX -0.09281 0.21668 0.19903 -0.20107 -0.34240 11 1PY -0.10898 -0.10751 -0.23527 -0.13383 -0.22686 12 1PZ 0.00005 0.00002 -0.00002 0.00009 0.00006 13 4 C 1S 0.49112 -0.30508 -0.32612 0.32064 -0.01315 14 1PX 0.09276 0.21671 -0.19903 -0.20130 0.34226 15 1PY -0.10899 0.10745 -0.23532 0.13398 -0.22681 16 1PZ -0.00006 0.00002 0.00003 0.00007 -0.00006 17 5 H 1S 0.11697 -0.22019 0.18425 -0.16291 -0.28511 18 6 H 1S 0.11690 0.22018 0.18422 0.16312 -0.28495 19 7 H 1S 0.15829 0.14495 -0.20431 -0.28482 -0.24670 20 8 H 1S 0.15836 -0.14498 -0.20433 0.28498 -0.24653 21 9 H 1S 0.19819 -0.19478 0.26706 -0.25576 0.15193 22 10 H 1S 0.19817 0.19489 0.26702 0.25571 0.15203 6 7 8 9 10 O O O O O Eigenvalues -- -0.55515 -0.50938 -0.46044 -0.45912 -0.43721 1 1 C 1S 0.00267 0.03406 0.01732 -0.04425 0.00005 2 1PX 0.07201 0.51648 -0.34606 0.06288 0.00010 3 1PY 0.44556 -0.02403 0.02261 -0.40035 0.00013 4 1PZ 0.00013 0.00001 0.00014 0.00013 0.41443 5 2 C 1S 0.00272 -0.03401 0.01622 0.04469 -0.00011 6 1PX -0.07226 0.51657 0.34432 0.07146 -0.00035 7 1PY 0.44546 0.02430 0.01262 0.40083 -0.00019 8 1PZ -0.00011 0.00013 0.00039 0.00022 0.41441 9 3 C 1S 0.02396 -0.07175 0.03149 -0.05697 0.00001 10 1PX 0.19372 0.00454 -0.45465 -0.01956 0.00038 11 1PY -0.39677 0.21988 -0.09308 -0.39810 0.00040 12 1PZ 0.00000 0.00002 0.00047 0.00049 0.57292 13 4 C 1S 0.02395 0.07180 0.03005 0.05773 -0.00002 14 1PX -0.19371 0.00445 0.45501 -0.00830 -0.00015 15 1PY -0.39672 -0.22004 -0.10288 0.39560 -0.00028 16 1PZ 0.00001 -0.00002 0.00016 0.00044 0.57295 17 5 H 1S -0.05404 -0.36328 0.28595 -0.07202 -0.00007 18 6 H 1S -0.05424 0.36335 0.28403 0.07909 -0.00024 19 7 H 1S -0.16293 0.10426 -0.23390 -0.32592 0.00037 20 8 H 1S -0.16288 -0.10431 -0.24192 0.31995 -0.00011 21 9 H 1S -0.26716 0.18707 -0.16103 0.24700 -0.00007 22 10 H 1S -0.26701 -0.18726 -0.15480 -0.25096 0.00026 11 12 13 14 15 O V V V V Eigenvalues -- -0.33567 -0.00450 0.06859 0.17428 0.18024 1 1 C 1S 0.00001 -0.00001 0.00005 0.04224 0.18570 2 1PX 0.00006 -0.00001 0.00002 0.21179 0.13244 3 1PY 0.00018 -0.00016 -0.00004 0.14364 0.36288 4 1PZ -0.58019 0.57295 0.40416 0.00006 0.00007 5 2 C 1S -0.00006 -0.00006 0.00009 -0.04164 0.18585 6 1PX -0.00020 -0.00013 0.00008 0.21142 -0.13301 7 1PY 0.00011 0.00012 -0.00004 -0.14252 0.36330 8 1PZ 0.58021 0.57292 -0.40420 0.00013 -0.00003 9 3 C 1S -0.00002 0.00005 -0.00003 -0.15371 -0.09510 10 1PX 0.00015 -0.00011 0.00008 0.58092 -0.07389 11 1PY 0.00006 -0.00008 0.00012 -0.09703 0.44336 12 1PZ 0.40419 -0.41440 0.58022 -0.00016 -0.00013 13 4 C 1S -0.00008 -0.00008 -0.00007 0.15342 -0.09574 14 1PX -0.00014 -0.00011 -0.00003 0.58114 0.07199 15 1PY 0.00004 0.00006 0.00010 0.09847 0.44295 16 1PZ -0.40417 -0.41444 -0.58019 -0.00010 0.00011 17 5 H 1S -0.00004 -0.00002 -0.00003 0.22624 -0.01794 18 6 H 1S -0.00005 0.00007 -0.00009 -0.22636 -0.01731 19 7 H 1S 0.00003 -0.00002 -0.00005 -0.09887 -0.30371 20 8 H 1S 0.00002 0.00006 0.00000 0.09790 -0.30380 21 9 H 1S 0.00001 0.00000 0.00000 -0.03681 0.11250 22 10 H 1S 0.00005 0.00001 0.00000 0.03717 0.11242 16 17 18 19 20 V V V V V Eigenvalues -- 0.20377 0.20983 0.21758 0.22526 0.22777 1 1 C 1S 0.23877 -0.03938 -0.07152 -0.31609 -0.20449 2 1PX 0.08723 0.36510 0.04984 0.17865 0.37459 3 1PY 0.33367 0.11586 -0.17755 -0.11316 0.01007 4 1PZ 0.00006 0.00003 -0.00007 -0.00001 0.00001 5 2 C 1S -0.23916 -0.03946 0.07075 -0.31730 0.20218 6 1PX 0.08677 -0.36528 0.04822 -0.18142 0.37346 7 1PY -0.33382 0.11548 0.17755 -0.11308 -0.01082 8 1PZ 0.00002 -0.00013 -0.00002 -0.00009 0.00012 9 3 C 1S 0.47764 -0.27655 0.16630 0.25006 0.12782 10 1PX -0.02344 -0.18064 0.02295 0.22425 -0.26722 11 1PY -0.18980 -0.03480 0.43422 0.05295 -0.09647 12 1PZ 0.00006 0.00005 -0.00006 0.00001 0.00005 13 4 C 1S -0.47752 -0.27562 -0.16677 0.25180 -0.12608 14 1PX -0.02362 0.18063 0.02318 -0.22239 -0.26876 15 1PY 0.18977 -0.03334 -0.43438 0.05286 0.09672 16 1PZ 0.00012 0.00000 0.00000 -0.00003 0.00007 17 5 H 1S -0.11382 0.37871 0.09716 0.37658 0.46072 18 6 H 1S 0.11452 0.37893 -0.09509 0.37977 -0.45813 19 7 H 1S -0.20663 0.30483 -0.46095 -0.30137 0.10000 20 8 H 1S 0.20655 0.30305 0.46155 -0.30178 -0.10201 21 9 H 1S 0.05973 -0.07594 -0.14890 0.07003 0.01061 22 10 H 1S -0.05980 -0.07640 0.14865 0.06979 -0.00996 21 22 V V Eigenvalues -- 0.25060 0.26985 1 1 C 1S -0.30259 0.32461 2 1PX -0.20482 0.16617 3 1PY 0.29541 -0.24796 4 1PZ 0.00007 -0.00007 5 2 C 1S -0.30263 -0.32470 6 1PX 0.20469 0.16619 7 1PY 0.29537 0.24800 8 1PZ -0.00007 -0.00007 9 3 C 1S -0.04991 0.01074 10 1PX -0.04826 -0.04306 11 1PY -0.11807 -0.14524 12 1PZ 0.00003 0.00003 13 4 C 1S -0.04996 -0.01069 14 1PX 0.04838 -0.04311 15 1PY -0.11815 0.14523 16 1PZ -0.00002 0.00002 17 5 H 1S 0.01179 -0.05170 18 6 H 1S 0.01194 0.05175 19 7 H 1S 0.11665 0.08556 20 8 H 1S 0.11680 -0.08561 21 9 H 1S 0.49672 -0.52190 22 10 H 1S 0.49666 0.52198 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12280 2 1PX -0.03855 1.10484 3 1PY -0.05018 -0.04577 1.05949 4 1PZ -0.00001 -0.00003 0.00000 1.01676 5 2 C 1S -0.03454 -0.02226 0.01284 0.00002 1.12280 6 1PX 0.02226 0.00611 -0.00744 0.00008 0.03857 7 1PY 0.01284 0.00744 -0.04056 -0.00010 -0.05015 8 1PZ 0.00002 0.00002 0.00012 -0.32978 -0.00003 9 3 C 1S -0.00460 -0.01679 0.00640 -0.00001 0.28943 10 1PX 0.00985 0.02182 0.01569 0.00002 0.24032 11 1PY 0.01039 -0.00783 0.00668 0.00003 -0.42102 12 1PZ -0.00001 -0.00002 -0.00002 0.00586 -0.00005 13 4 C 1S 0.28939 0.24914 0.43247 0.00020 -0.00460 14 1PX -0.24025 -0.08036 -0.33194 0.00006 -0.00986 15 1PY -0.42103 -0.31252 -0.47108 -0.00027 0.01039 16 1PZ -0.00006 -0.00005 -0.00029 0.94389 0.00000 17 5 H 1S 0.55282 -0.81513 0.01407 0.00001 0.01345 18 6 H 1S 0.01345 0.00850 -0.00662 -0.00001 0.55282 19 7 H 1S 0.04332 0.03384 0.05569 0.00005 -0.01042 20 8 H 1S -0.01041 -0.00378 -0.02951 -0.00005 0.04332 21 9 H 1S 0.59357 0.38963 -0.68287 -0.00017 0.00064 22 10 H 1S 0.00064 0.01839 -0.00045 0.00000 0.59354 6 7 8 9 10 6 1PX 1.10485 7 1PY 0.04580 1.05950 8 1PZ -0.00002 -0.00001 1.01677 9 3 C 1S -0.24914 0.43248 -0.00012 1.10717 10 1PX -0.08038 0.33200 0.00009 0.03165 0.99496 11 1PY 0.31249 -0.47100 0.00025 0.06166 0.03764 12 1PZ -0.00019 0.00022 0.94389 -0.00002 0.00002 13 4 C 1S 0.01679 0.00640 0.00000 0.28968 -0.49277 14 1PX 0.02182 -0.01569 0.00003 0.49279 -0.64440 15 1PY 0.00783 0.00668 -0.00003 -0.00680 -0.00306 16 1PZ -0.00002 0.00002 0.00586 -0.00011 0.00019 17 5 H 1S -0.00850 -0.00662 0.00000 0.04820 -0.06446 18 6 H 1S 0.81513 0.01401 0.00019 -0.01381 -0.00250 19 7 H 1S 0.00378 -0.02953 0.00002 0.56610 0.39883 20 8 H 1S -0.03383 0.05568 -0.00005 -0.02039 0.02407 21 9 H 1S -0.01838 -0.00045 -0.00001 -0.01640 0.01886 22 10 H 1S -0.38964 -0.68289 0.00013 0.00424 -0.00755 11 12 13 14 15 11 1PY 1.04217 12 1PZ -0.00003 0.98323 13 4 C 1S -0.00684 0.00011 1.10715 14 1PX 0.00301 0.00016 -0.03165 0.99498 15 1PY 0.10065 0.00000 0.06165 -0.03763 1.04217 16 1PZ 0.00002 0.32978 0.00005 0.00000 0.00002 17 5 H 1S -0.00464 0.00002 -0.01379 0.00247 0.01307 18 6 H 1S 0.01310 0.00005 0.04820 0.06447 -0.00463 19 7 H 1S 0.69682 -0.00015 -0.02039 -0.02408 0.00204 20 8 H 1S 0.00204 0.00001 0.56615 -0.39890 0.69674 21 9 H 1S 0.00013 0.00000 0.00424 0.00754 0.01002 22 10 H 1S 0.01001 0.00002 -0.01640 -0.01887 0.00013 16 17 18 19 20 16 1PZ 0.98324 17 5 H 1S -0.00001 0.85158 18 6 H 1S -0.00003 0.00052 0.85156 19 7 H 1S -0.00001 -0.01358 -0.01774 0.85628 20 8 H 1S 0.00010 -0.01773 -0.01358 -0.01317 0.85629 21 9 H 1S 0.00000 -0.00745 0.00146 0.00828 0.07340 22 10 H 1S 0.00001 0.00146 -0.00743 0.07341 0.00828 21 22 21 9 H 1S 0.86070 22 10 H 1S 0.05913 0.86071 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12280 2 1PX 0.00000 1.10484 3 1PY 0.00000 0.00000 1.05949 4 1PZ 0.00000 0.00000 0.00000 1.01676 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12280 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10485 7 1PY 0.00000 1.05950 8 1PZ 0.00000 0.00000 1.01677 9 3 C 1S 0.00000 0.00000 0.00000 1.10717 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99496 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04217 12 1PZ 0.00000 0.98323 13 4 C 1S 0.00000 0.00000 1.10715 14 1PX 0.00000 0.00000 0.00000 0.99498 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04217 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98324 17 5 H 1S 0.00000 0.85158 18 6 H 1S 0.00000 0.00000 0.85156 19 7 H 1S 0.00000 0.00000 0.00000 0.85628 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85629 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.86070 22 10 H 1S 0.00000 0.86071 Gross orbital populations: 1 1 1 C 1S 1.12280 2 1PX 1.10484 3 1PY 1.05949 4 1PZ 1.01676 5 2 C 1S 1.12280 6 1PX 1.10485 7 1PY 1.05950 8 1PZ 1.01677 9 3 C 1S 1.10717 10 1PX 0.99496 11 1PY 1.04217 12 1PZ 0.98323 13 4 C 1S 1.10715 14 1PX 0.99498 15 1PY 1.04217 16 1PZ 0.98324 17 5 H 1S 0.85158 18 6 H 1S 0.85156 19 7 H 1S 0.85628 20 8 H 1S 0.85629 21 9 H 1S 0.86070 22 10 H 1S 0.86071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.303913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127547 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851577 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851563 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.856277 0.000000 0.000000 0.000000 8 H 0.000000 0.856289 0.000000 0.000000 9 H 0.000000 0.000000 0.860700 0.000000 10 H 0.000000 0.000000 0.000000 0.860714 Mulliken charges: 1 1 C -0.303890 2 C -0.303913 3 C -0.127531 4 C -0.127547 5 H 0.148423 6 H 0.148437 7 H 0.143723 8 H 0.143711 9 H 0.139300 10 H 0.139286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016168 2 C -0.016189 3 C 0.016192 4 C 0.016165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2860 Z= 0.0002 Tot= 0.2860 N-N= 7.151042771037D+01 E-N=-1.159670786576D+02 KE=-1.316519577274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.055537 -1.034831 2 O -0.921030 -0.904516 3 O -0.831420 -0.816005 4 O -0.678168 -0.666308 5 O -0.627749 -0.591350 6 O -0.555148 -0.488430 7 O -0.509376 -0.484555 8 O -0.460444 -0.433999 9 O -0.459122 -0.434099 10 O -0.437210 -0.403538 11 O -0.335666 -0.324965 12 V -0.004504 -0.255539 13 V 0.068589 -0.207101 14 V 0.174277 -0.140610 15 V 0.180241 -0.161153 16 V 0.203772 -0.184642 17 V 0.209834 -0.200134 18 V 0.217585 -0.187118 19 V 0.225263 -0.209355 20 V 0.227771 -0.177839 21 V 0.250600 -0.188377 22 V 0.269848 -0.181104 Total kinetic energy from orbitals=-1.316519577274D+01 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 -0.096481553 0.036045992 -0.000021213 2 6 -0.079432981 0.065537717 -0.000040196 3 6 0.074463384 0.050214445 0.000004124 4 6 -0.006160755 -0.089577164 0.000008335 5 1 0.007448465 0.007792478 0.000003489 6 1 -0.003075703 -0.010365649 -0.000021388 7 1 0.002188868 -0.004676491 0.000003897 8 1 0.005069323 0.000454612 0.000012535 9 1 0.057479727 -0.011273858 0.000007888 10 1 0.038501225 -0.044152083 0.000042529 ------------------------------------------------------------------- Cartesian Forces: Max 0.096481553 RMS 0.038509545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065303000 RMS 0.023473779 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33709 0.33718 0.33725 0.33726 0.46436 Eigenvalues --- 0.46488 0.46489 0.52628 0.52628 RFO step: Lambda=-4.11157388D-02 EMin= 2.15307140D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.17273742 RMS(Int)= 0.00846079 Iteration 2 RMS(Cart)= 0.00971136 RMS(Int)= 0.00005588 Iteration 3 RMS(Cart)= 0.00006708 RMS(Int)= 0.00000008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.04398 0.00000 -0.08032 -0.08032 2.55552 R2 2.07796 -0.01047 0.00000 -0.02558 -0.02558 2.05238 R3 1.84003 0.05748 0.00000 0.09362 0.09362 1.93365 R4 2.63584 -0.04401 0.00000 -0.08037 -0.08037 2.55546 R5 2.07809 -0.01051 0.00000 -0.02569 -0.02569 2.05241 R6 1.84003 0.05749 0.00000 0.09363 0.09363 1.93366 R7 2.63643 0.06530 0.00000 0.11939 0.11939 2.75582 R8 2.07825 -0.00514 0.00000 -0.01257 -0.01257 2.06568 R9 2.07795 -0.00507 0.00000 -0.01238 -0.01238 2.06557 A1 2.09447 -0.00338 0.00000 -0.01551 -0.01551 2.07896 A2 2.09437 0.01206 0.00000 0.05542 0.05542 2.14979 A3 2.09435 -0.00868 0.00000 -0.03991 -0.03991 2.05444 A4 2.09483 -0.00342 0.00000 -0.01570 -0.01570 2.07913 A5 2.09429 0.01208 0.00000 0.05549 0.05549 2.14978 A6 2.09407 -0.00866 0.00000 -0.03979 -0.03979 2.05427 A7 2.09448 0.03001 0.00000 0.10620 0.10620 2.20067 A8 2.09459 -0.01454 0.00000 -0.05098 -0.05098 2.04361 A9 2.09411 -0.01546 0.00000 -0.05522 -0.05522 2.03890 A10 2.09440 0.03001 0.00000 0.10623 0.10623 2.20062 A11 2.09453 -0.01453 0.00000 -0.05094 -0.05094 2.04359 A12 2.09426 -0.01548 0.00000 -0.05529 -0.05529 2.03897 D1 -3.14124 -0.00001 0.00000 -0.00019 -0.00019 -3.14144 D2 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D3 0.00026 -0.00001 0.00000 -0.00007 -0.00007 0.00019 D4 3.14140 0.00001 0.00000 0.00012 0.00012 3.14152 D5 -3.14083 -0.00003 0.00000 -0.00039 -0.00039 -3.14122 D6 0.00054 -0.00002 0.00000 -0.00028 -0.00028 0.00026 D7 0.00023 0.00000 0.00000 0.00004 0.00004 0.00027 D8 -3.14158 0.00001 0.00000 0.00015 0.00015 -3.14143 D9 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D10 3.14138 -0.00001 0.00000 -0.00008 -0.00008 3.14131 D11 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D12 0.00001 -0.00001 0.00000 -0.00019 -0.00019 -0.00017 Item Value Threshold Converged? Maximum Force 0.065303 0.000450 NO RMS Force 0.023474 0.000300 NO Maximum Displacement 0.489381 0.001800 NO RMS Displacement 0.174480 0.001200 NO Predicted change in Energy=-2.228985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692796 0.617638 0.705755 2 6 0 -1.167063 3.260219 0.704599 3 6 0 -2.511731 3.116811 0.704206 4 6 0 -3.240931 1.853894 0.705041 5 1 0 -3.345999 -0.250050 0.706192 6 1 0 -0.742035 4.259688 0.704234 7 1 0 -3.109925 4.031715 0.703276 8 1 0 -4.332302 1.914485 0.704845 9 1 0 -1.682894 0.452949 0.705934 10 1 0 -0.519494 2.467948 0.705316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.051409 0.000000 3 C 2.505724 1.352293 0.000000 4 C 1.352324 2.505729 1.458318 0.000000 5 H 1.086074 4.131556 3.468683 2.106567 0.000000 6 H 4.131585 1.086088 2.106653 3.468764 5.207530 7 H 3.439466 2.090436 1.093109 2.181758 4.288270 8 H 2.090405 3.439439 2.181758 1.093052 2.378657 9 H 1.023242 2.854268 2.789827 2.095263 1.805582 10 H 2.854276 1.023249 2.095240 2.789853 3.921307 6 7 8 9 10 6 H 0.000000 7 H 2.378839 0.000000 8 H 4.288356 2.444764 0.000000 9 H 3.921285 3.852790 3.025798 0.000000 10 H 1.805507 3.025839 3.852769 2.326741 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.525700 -0.520023 -0.000053 2 6 0 1.525708 -0.519979 0.000042 3 6 0 0.729152 0.572813 -0.000111 4 6 0 -0.729166 0.572824 0.000125 5 1 0 -2.603746 -0.388204 0.000009 6 1 0 2.603784 -0.388302 0.000187 7 1 0 1.222361 1.548330 -0.000335 8 1 0 -1.222403 1.548262 0.000231 9 1 0 -1.163350 -1.476960 -0.000222 10 1 0 1.163390 -1.476935 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1545031 5.7408638 4.5154663 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7110232091 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000003 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.518093976041E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0039 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 -0.035133103 0.023415386 -0.000009830 2 6 -0.037799326 0.018718868 -0.000019123 3 6 0.016827937 0.005608485 0.000015397 4 6 0.003607058 -0.017405621 -0.000018187 5 1 0.004876604 -0.001660165 0.000003131 6 1 0.003857918 -0.003395746 -0.000006255 7 1 -0.004972870 -0.001959020 0.000002158 8 1 -0.000814858 0.005292262 0.000003278 9 1 0.027945799 -0.008816101 0.000006123 10 1 0.021604839 -0.019798348 0.000023309 ------------------------------------------------------------------- Cartesian Forces: Max 0.037799326 RMS 0.014165721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029002017 RMS 0.008300408 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.16D-02 DEPred=-2.23D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.14982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16362 0.22000 0.26420 Eigenvalues --- 0.33521 0.33717 0.33721 0.33960 0.37443 Eigenvalues --- 0.46489 0.47639 0.52628 0.54415 RFO step: Lambda=-6.21858267D-03 EMin= 2.15307142D-02 Quartic linear search produced a step of 0.29588. Iteration 1 RMS(Cart)= 0.02794944 RMS(Int)= 0.00071697 Iteration 2 RMS(Cart)= 0.00081862 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55552 -0.01277 -0.02377 -0.02463 -0.04839 2.50713 R2 2.05238 -0.00161 -0.00757 -0.00294 -0.01051 2.04187 R3 1.93365 0.02900 0.02770 0.05807 0.08577 2.01942 R4 2.55546 -0.01274 -0.02378 -0.02455 -0.04833 2.50713 R5 2.05241 -0.00162 -0.00760 -0.00296 -0.01056 2.04185 R6 1.93366 0.02900 0.02770 0.05807 0.08578 2.01944 R7 2.75582 -0.00096 0.03533 -0.01815 0.01717 2.77299 R8 2.06568 0.00108 -0.00372 0.00561 0.00189 2.06757 R9 2.06557 0.00111 -0.00366 0.00568 0.00201 2.06758 A1 2.07896 0.00399 -0.00459 0.03243 0.02784 2.10680 A2 2.14979 0.00207 0.01640 0.01120 0.02759 2.17738 A3 2.05444 -0.00606 -0.01181 -0.04363 -0.05543 1.99901 A4 2.07913 0.00397 -0.00465 0.03231 0.02766 2.10679 A5 2.14978 0.00207 0.01642 0.01122 0.02764 2.17743 A6 2.05427 -0.00604 -0.01177 -0.04353 -0.05530 1.99897 A7 2.20067 -0.00301 0.03142 -0.02846 0.00296 2.20364 A8 2.04361 0.00691 -0.01508 0.05614 0.04106 2.08467 A9 2.03890 -0.00390 -0.01634 -0.02768 -0.04402 1.99488 A10 2.20062 -0.00301 0.03143 -0.02844 0.00299 2.20362 A11 2.04359 0.00691 -0.01507 0.05616 0.04109 2.08468 A12 2.03897 -0.00391 -0.01636 -0.02772 -0.04408 1.99489 D1 -3.14144 0.00000 -0.00006 -0.00028 -0.00034 3.14141 D2 -0.00010 0.00000 0.00000 0.00008 0.00009 -0.00001 D3 0.00019 0.00000 -0.00002 -0.00022 -0.00025 -0.00006 D4 3.14152 0.00000 0.00004 0.00014 0.00018 -3.14148 D5 -3.14122 -0.00001 -0.00012 -0.00056 -0.00068 3.14129 D6 0.00026 -0.00001 -0.00008 -0.00039 -0.00047 -0.00021 D7 0.00027 0.00000 0.00001 -0.00018 -0.00017 0.00010 D8 -3.14143 0.00000 0.00004 -0.00001 0.00004 -3.14140 D9 -0.00054 0.00001 0.00003 0.00026 0.00028 -0.00026 D10 3.14131 0.00000 -0.00002 -0.00012 -0.00014 3.14117 D11 3.14116 0.00000 0.00000 0.00008 0.00008 3.14125 D12 -0.00017 -0.00001 -0.00006 -0.00030 -0.00034 -0.00052 Item Value Threshold Converged? Maximum Force 0.029002 0.000450 NO RMS Force 0.008300 0.000300 NO Maximum Displacement 0.081662 0.001800 NO RMS Displacement 0.028067 0.001200 NO Predicted change in Energy=-3.756516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707358 0.634522 0.705672 2 6 0 -1.188930 3.264361 0.704742 3 6 0 -2.507742 3.119759 0.704318 4 6 0 -3.241484 1.848971 0.704900 5 1 0 -3.335566 -0.244604 0.706226 6 1 0 -0.741661 4.247940 0.703958 7 1 0 -3.146199 4.008266 0.703364 8 1 0 -4.330187 1.957699 0.704820 9 1 0 -1.658412 0.430356 0.705912 10 1 0 -0.487632 2.458028 0.705485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.036722 0.000000 3 C 2.493241 1.326716 0.000000 4 C 1.326717 2.493252 1.467405 0.000000 5 H 1.080513 4.113500 3.464712 2.095688 0.000000 6 H 4.113485 1.080499 2.095671 3.464703 5.187610 7 H 3.402166 2.093872 1.094108 2.161396 4.257084 8 H 2.093889 3.402185 2.161409 1.094118 2.416487 9 H 1.068631 2.872629 2.820328 2.125697 1.807877 10 H 2.872691 1.068640 2.125731 2.820399 3.926187 6 7 8 9 10 6 H 0.000000 7 H 2.416454 0.000000 8 H 4.257079 2.367837 0.000000 9 H 3.926116 3.874914 3.077525 0.000000 10 H 1.807850 3.077535 3.874991 2.341405 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.518358 -0.505327 -0.000064 2 6 0 1.518364 -0.505313 0.000100 3 6 0 0.733696 0.564487 -0.000034 4 6 0 -0.733709 0.564488 0.000019 5 1 0 -2.593810 -0.400879 0.000159 6 1 0 2.593800 -0.400837 -0.000241 7 1 0 1.183907 1.561674 -0.000292 8 1 0 -1.183930 1.561682 0.000311 9 1 0 -1.170667 -1.515814 -0.000239 10 1 0 1.170738 -1.515832 0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3800990 5.7824692 4.5514755 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7701131644 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.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=887849. 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) = 0.476288371629E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0036 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 -0.001533892 -0.008207351 0.000011194 2 6 0.006345058 0.005424100 -0.000029549 3 6 -0.012010908 -0.001699820 -0.000013377 4 6 -0.004537001 0.011250140 0.000012326 5 1 0.001730683 -0.003417424 -0.000003206 6 1 0.003827916 0.000217454 0.000014301 7 1 -0.001988080 0.000366283 0.000002552 8 1 -0.001305372 0.001537927 -0.000006432 9 1 0.005424578 -0.001549323 -0.000001811 10 1 0.004047018 -0.003921986 0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.012010908 RMS 0.004222219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014322696 RMS 0.004161185 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.18D-03 DEPred=-3.76D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.4853D-01 5.7226D-01 Trust test= 1.11D+00 RLast= 1.91D-01 DXMaxT set to 5.72D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.11916 0.16000 0.16000 Eigenvalues --- 0.16000 0.16151 0.16412 0.22000 0.26404 Eigenvalues --- 0.33334 0.33717 0.33721 0.34065 0.35387 Eigenvalues --- 0.46489 0.52628 0.52840 0.61140 RFO step: Lambda=-1.35302116D-03 EMin= 2.15307137D-02 Quartic linear search produced a step of 0.02696. Iteration 1 RMS(Cart)= 0.01998146 RMS(Int)= 0.00024144 Iteration 2 RMS(Cart)= 0.00026885 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50713 0.01432 -0.00130 0.02250 0.02119 2.52833 R2 2.04187 0.00177 -0.00028 0.00287 0.00259 2.04446 R3 2.01942 0.00562 0.00231 0.02070 0.02302 2.04244 R4 2.50713 0.01432 -0.00130 0.02250 0.02120 2.52833 R5 2.04185 0.00178 -0.00028 0.00289 0.00260 2.04445 R6 2.01944 0.00562 0.00231 0.02070 0.02301 2.04245 R7 2.77299 0.00044 0.00046 0.00970 0.01016 2.78315 R8 2.06757 0.00146 0.00005 0.00345 0.00350 2.07106 R9 2.06758 0.00145 0.00005 0.00345 0.00350 2.07108 A1 2.10680 0.00430 0.00075 0.02617 0.02692 2.13372 A2 2.17738 -0.00166 0.00074 -0.00436 -0.00361 2.17377 A3 1.99901 -0.00264 -0.00149 -0.02182 -0.02331 1.97570 A4 2.10679 0.00430 0.00075 0.02616 0.02691 2.13370 A5 2.17743 -0.00166 0.00075 -0.00438 -0.00364 2.17379 A6 1.99897 -0.00263 -0.00149 -0.02178 -0.02327 1.97570 A7 2.20364 -0.00274 0.00008 -0.00410 -0.00402 2.19961 A8 2.08467 0.00282 0.00111 0.01300 0.01411 2.09878 A9 1.99488 -0.00008 -0.00119 -0.00890 -0.01009 1.98479 A10 2.20362 -0.00274 0.00008 -0.00408 -0.00400 2.19961 A11 2.08468 0.00282 0.00111 0.01300 0.01411 2.09879 A12 1.99489 -0.00008 -0.00119 -0.00892 -0.01010 1.98478 D1 3.14141 0.00001 -0.00001 0.00029 0.00028 -3.14150 D2 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00008 D3 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00009 D4 -3.14148 -0.00001 0.00000 -0.00022 -0.00022 3.14149 D5 3.14129 0.00001 -0.00002 0.00050 0.00048 -3.14142 D6 -0.00021 0.00001 -0.00001 0.00032 0.00031 0.00010 D7 0.00010 -0.00001 0.00000 -0.00027 -0.00027 -0.00017 D8 -3.14140 -0.00001 0.00000 -0.00045 -0.00045 3.14134 D9 -0.00026 -0.00001 0.00001 -0.00019 -0.00019 -0.00044 D10 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D11 3.14125 0.00000 0.00000 -0.00002 -0.00002 3.14123 D12 -0.00052 0.00001 -0.00001 0.00018 0.00017 -0.00035 Item Value Threshold Converged? Maximum Force 0.014323 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.059194 0.001800 NO RMS Displacement 0.019993 0.001200 NO Predicted change in Energy=-6.829975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711826 0.631344 0.705737 2 6 0 -1.188413 3.269822 0.704561 3 6 0 -2.518949 3.129338 0.704186 4 6 0 -3.255372 1.853891 0.704986 5 1 0 -3.313307 -0.267929 0.706219 6 1 0 -0.710337 4.240337 0.704084 7 1 0 -3.167436 4.012848 0.703279 8 1 0 -4.344762 1.973809 0.704911 9 1 0 -1.649381 0.432942 0.705768 10 1 0 -0.485387 2.448897 0.705665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.046696 0.000000 3 C 2.505430 1.337932 0.000000 4 C 1.337933 2.505430 1.472782 0.000000 5 H 1.081883 4.126846 3.488901 2.122611 0.000000 6 H 4.126838 1.081876 2.122592 3.488887 5.205758 7 H 3.412060 2.113912 1.095959 2.160748 4.283262 8 H 2.113928 3.412066 2.160751 1.095971 2.467649 9 H 1.080811 2.874088 2.833144 2.144366 1.805511 10 H 2.874114 1.080816 2.144382 2.833169 3.921514 6 7 8 9 10 6 H 0.000000 7 H 2.467608 0.000000 8 H 4.283246 2.354523 0.000000 9 H 3.921488 3.888473 3.104731 0.000000 10 H 1.805509 3.104728 3.888507 2.327866 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.523349 -0.508629 -0.000045 2 6 0 1.523347 -0.508630 0.000027 3 6 0 0.736390 0.573387 -0.000103 4 6 0 -0.736391 0.573388 0.000092 5 1 0 -2.602884 -0.437395 0.000032 6 1 0 2.602874 -0.437371 0.000030 7 1 0 1.177264 1.576760 -0.000304 8 1 0 -1.177259 1.576776 0.000362 9 1 0 -1.163922 -1.527926 -0.000400 10 1 0 1.163943 -1.527939 0.000451 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8911508 5.7502027 4.5090935 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5382956656 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.470619093595E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 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 -0.001960588 0.003620798 -0.000014680 2 6 -0.004114272 -0.000114843 0.000022713 3 6 0.001822507 -0.003149151 0.000004689 4 6 0.003631808 -0.000004675 0.000000156 5 1 0.000772118 0.000034877 0.000004526 6 1 0.000359081 -0.000682992 -0.000007895 7 1 0.000714481 -0.000297919 -0.000004174 8 1 0.000621050 -0.000471602 0.000001494 9 1 -0.000629474 0.001038053 0.000003683 10 1 -0.001216711 0.000027454 -0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114272 RMS 0.001479632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005027491 RMS 0.001829568 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.67D-04 DEPred=-6.83D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 9.6243D-01 2.1828D-01 Trust test= 8.30D-01 RLast= 7.28D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.10731 0.16000 0.16000 Eigenvalues --- 0.16000 0.16212 0.16468 0.22000 0.25587 Eigenvalues --- 0.33595 0.33717 0.33721 0.34143 0.36119 Eigenvalues --- 0.46489 0.52628 0.53118 0.77571 RFO step: Lambda=-1.91439082D-04 EMin= 2.15307126D-02 Quartic linear search produced a step of -0.13777. Iteration 1 RMS(Cart)= 0.01900841 RMS(Int)= 0.00011778 Iteration 2 RMS(Cart)= 0.00012413 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52833 -0.00503 -0.00292 -0.00318 -0.00610 2.52222 R2 2.04446 -0.00046 -0.00036 -0.00064 -0.00100 2.04346 R3 2.04244 -0.00081 -0.00317 0.00402 0.00085 2.04329 R4 2.52833 -0.00503 -0.00292 -0.00318 -0.00610 2.52222 R5 2.04445 -0.00045 -0.00036 -0.00063 -0.00099 2.04346 R6 2.04245 -0.00081 -0.00317 0.00402 0.00085 2.04329 R7 2.78315 -0.00487 -0.00140 -0.00405 -0.00544 2.77771 R8 2.07106 -0.00066 -0.00048 -0.00106 -0.00155 2.06952 R9 2.07108 -0.00067 -0.00048 -0.00108 -0.00156 2.06952 A1 2.13372 0.00146 -0.00371 0.01379 0.01008 2.14381 A2 2.17377 -0.00166 0.00050 -0.00919 -0.00870 2.16507 A3 1.97570 0.00019 0.00321 -0.00460 -0.00139 1.97431 A4 2.13370 0.00147 -0.00371 0.01380 0.01010 2.14380 A5 2.17379 -0.00166 0.00050 -0.00922 -0.00871 2.16508 A6 1.97570 0.00019 0.00321 -0.00459 -0.00138 1.97431 A7 2.19961 -0.00277 0.00055 -0.00907 -0.00851 2.19110 A8 2.09878 0.00097 -0.00194 0.00412 0.00218 2.10096 A9 1.98479 0.00180 0.00139 0.00495 0.00634 1.99113 A10 2.19961 -0.00277 0.00055 -0.00906 -0.00851 2.19110 A11 2.09879 0.00097 -0.00194 0.00411 0.00217 2.10096 A12 1.98478 0.00180 0.00139 0.00495 0.00634 1.99112 D1 -3.14150 0.00000 -0.00004 -0.00010 -0.00014 3.14154 D2 0.00008 0.00000 -0.00001 -0.00012 -0.00013 -0.00006 D3 -0.00009 0.00000 0.00000 0.00012 0.00013 0.00004 D4 3.14149 0.00000 0.00003 0.00011 0.00014 -3.14156 D5 -3.14142 -0.00001 -0.00007 -0.00024 -0.00031 3.14146 D6 0.00010 -0.00001 -0.00004 -0.00015 -0.00019 -0.00010 D7 -0.00017 0.00001 0.00004 0.00021 0.00025 0.00007 D8 3.14134 0.00001 0.00006 0.00030 0.00036 -3.14149 D9 -0.00044 0.00000 0.00003 0.00001 0.00003 -0.00041 D10 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D11 3.14123 0.00000 0.00000 -0.00007 -0.00007 3.14116 D12 -0.00035 0.00000 -0.00002 -0.00006 -0.00008 -0.00043 Item Value Threshold Converged? Maximum Force 0.005027 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.056841 0.001800 NO RMS Displacement 0.019029 0.001200 NO Predicted change in Energy=-1.110519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707226 0.643188 0.705680 2 6 0 -1.196372 3.259921 0.704691 3 6 0 -2.524841 3.131078 0.704267 4 6 0 -3.259820 1.858124 0.704963 5 1 0 -3.291597 -0.266666 0.706222 6 1 0 -0.700561 4.220908 0.704024 7 1 0 -3.167240 4.018014 0.703297 8 1 0 -4.349127 1.971046 0.704849 9 1 0 -1.641080 0.463021 0.705862 10 1 0 -0.507306 2.426665 0.705542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.021585 0.000000 3 C 2.494567 1.334702 0.000000 4 C 1.334702 2.494565 1.469900 0.000000 5 H 1.081353 4.102047 3.483186 2.125028 0.000000 6 H 4.102047 1.081353 2.125024 3.483182 5.181872 7 H 3.406034 2.111641 1.095141 2.161874 4.286485 8 H 2.111646 3.406034 2.161873 1.095145 2.475021 9 H 1.081262 2.832035 2.810617 2.136968 1.804619 10 H 2.832038 1.081263 2.136972 2.810618 3.873798 6 7 8 9 10 6 H 0.000000 7 H 2.475010 0.000000 8 H 4.286481 2.363670 0.000000 9 H 3.873796 3.868740 3.099623 0.000000 10 H 1.804621 3.099621 3.868744 2.267453 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.510793 -0.509325 -0.000072 2 6 0 1.510791 -0.509327 0.000082 3 6 0 0.734951 0.576721 -0.000066 4 6 0 -0.734950 0.576721 0.000074 5 1 0 -2.590937 -0.458197 0.000088 6 1 0 2.590935 -0.458194 -0.000148 7 1 0 1.181837 1.576534 -0.000344 8 1 0 -1.181833 1.576540 0.000314 9 1 0 -1.133727 -1.522710 -0.000278 10 1 0 1.133726 -1.522713 0.000260 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7947746 5.8303622 4.5536318 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6610920601 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469277701298E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 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 0.000232813 -0.000700498 0.000007061 2 6 0.000723727 0.000148528 -0.000014220 3 6 -0.001170302 -0.001044560 -0.000001992 4 6 0.000316741 0.001535953 0.000001366 5 1 0.000357275 0.000185638 -0.000002961 6 1 0.000018546 -0.000402142 0.000006348 7 1 0.000219303 -0.000065648 0.000002033 8 1 0.000168505 -0.000157836 -0.000000276 9 1 -0.000391216 0.000322309 -0.000002655 10 1 -0.000475392 0.000178255 0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535953 RMS 0.000481520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368788 RMS 0.000426076 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-04 DEPred=-1.11D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 9.6243D-01 7.9737D-02 Trust test= 1.21D+00 RLast= 2.66D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.11129 0.14311 0.16000 Eigenvalues --- 0.16000 0.16000 0.16282 0.22000 0.23378 Eigenvalues --- 0.33484 0.33717 0.33721 0.34308 0.35905 Eigenvalues --- 0.46489 0.50365 0.52628 0.80179 RFO step: Lambda=-1.39491923D-05 EMin= 2.15307072D-02 Quartic linear search produced a step of 0.25615. Iteration 1 RMS(Cart)= 0.00851888 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52222 0.00026 -0.00156 0.00244 0.00087 2.52310 R2 2.04346 -0.00035 -0.00026 -0.00115 -0.00140 2.04206 R3 2.04329 -0.00044 0.00022 -0.00135 -0.00113 2.04216 R4 2.52222 0.00026 -0.00156 0.00244 0.00088 2.52310 R5 2.04346 -0.00035 -0.00025 -0.00115 -0.00140 2.04206 R6 2.04329 -0.00044 0.00022 -0.00135 -0.00113 2.04216 R7 2.77771 -0.00137 -0.00139 -0.00148 -0.00288 2.77483 R8 2.06952 -0.00018 -0.00040 -0.00045 -0.00084 2.06867 R9 2.06952 -0.00018 -0.00040 -0.00045 -0.00085 2.06867 A1 2.14381 0.00044 0.00258 0.00105 0.00364 2.14744 A2 2.16507 -0.00048 -0.00223 -0.00162 -0.00384 2.16123 A3 1.97431 0.00004 -0.00036 0.00056 0.00021 1.97452 A4 2.14380 0.00045 0.00259 0.00106 0.00364 2.14744 A5 2.16508 -0.00048 -0.00223 -0.00162 -0.00385 2.16123 A6 1.97431 0.00004 -0.00035 0.00056 0.00021 1.97452 A7 2.19110 -0.00088 -0.00218 -0.00204 -0.00422 2.18688 A8 2.10096 0.00030 0.00056 -0.00012 0.00043 2.10139 A9 1.99113 0.00059 0.00162 0.00216 0.00379 1.99492 A10 2.19110 -0.00088 -0.00218 -0.00204 -0.00422 2.18688 A11 2.10096 0.00030 0.00056 -0.00013 0.00043 2.10139 A12 1.99112 0.00059 0.00162 0.00217 0.00379 1.99491 D1 3.14154 0.00000 -0.00004 0.00020 0.00017 -3.14148 D2 -0.00006 0.00000 -0.00003 0.00016 0.00012 0.00007 D3 0.00004 0.00000 0.00003 -0.00013 -0.00010 -0.00006 D4 -3.14156 0.00000 0.00004 -0.00018 -0.00015 3.14148 D5 3.14146 0.00001 -0.00008 0.00044 0.00037 -3.14136 D6 -0.00010 0.00000 -0.00005 0.00028 0.00023 0.00014 D7 0.00007 0.00000 0.00006 -0.00028 -0.00021 -0.00014 D8 -3.14149 -0.00001 0.00009 -0.00044 -0.00035 3.14135 D9 -0.00041 0.00000 0.00001 -0.00011 -0.00010 -0.00051 D10 3.14119 0.00000 0.00001 -0.00006 -0.00006 3.14113 D11 3.14116 0.00000 -0.00002 0.00004 0.00003 3.14118 D12 -0.00043 0.00000 -0.00002 0.00009 0.00007 -0.00036 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.024707 0.001800 NO RMS Displacement 0.008523 0.001200 NO Predicted change in Energy=-1.304830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704633 0.647563 0.705729 2 6 0 -1.198864 3.255490 0.704563 3 6 0 -2.528326 3.132212 0.704163 4 6 0 -3.262544 1.860575 0.705000 5 1 0 -3.281441 -0.266227 0.706228 6 1 0 -0.695857 4.211892 0.704129 7 1 0 -3.167102 4.021212 0.703232 8 1 0 -4.351825 1.969322 0.704946 9 1 0 -1.637658 0.476095 0.705721 10 1 0 -0.516922 2.417164 0.705686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011416 0.000000 3 C 2.490897 1.335165 0.000000 4 C 1.335165 2.490896 1.468379 0.000000 5 H 1.080611 4.091408 3.480887 2.126887 0.000000 6 H 4.091408 1.080611 2.126888 3.480887 5.170957 7 H 3.405201 2.111940 1.094695 2.162744 4.288965 8 H 2.111940 3.405200 2.162744 1.094695 2.478589 9 H 1.080665 2.813819 2.801473 2.134723 1.803625 10 H 2.813817 1.080665 2.134723 2.801470 3.852681 6 7 8 9 10 6 H 0.000000 7 H 2.478590 0.000000 8 H 4.288965 2.369351 0.000000 9 H 3.852683 3.860966 3.097810 0.000000 10 H 1.803626 3.097810 3.860964 2.241383 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.505708 -0.510560 -0.000052 2 6 0 1.505708 -0.510560 0.000031 3 6 0 0.734190 0.579131 -0.000119 4 6 0 -0.734189 0.579130 0.000109 5 1 0 -2.585478 -0.467949 0.000023 6 1 0 2.585479 -0.467951 0.000068 7 1 0 1.184676 1.576838 -0.000342 8 1 0 -1.184675 1.576838 0.000390 9 1 0 -1.120693 -1.520312 -0.000427 10 1 0 1.120690 -1.520311 0.000467 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7078490 5.8640212 4.5699180 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007820463 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.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=887849. 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) = 0.469143173153E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0036 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 -0.000035819 -0.000231080 -0.000011837 2 6 0.000181888 0.000146793 0.000025774 3 6 -0.000179582 -0.000000608 0.000003802 4 6 -0.000089630 0.000156240 -0.000004246 5 1 0.000058989 0.000097727 0.000004912 6 1 -0.000055273 -0.000100202 -0.000010225 7 1 0.000046291 -0.000016344 -0.000004550 8 1 0.000037267 -0.000031901 0.000002081 9 1 0.000027032 0.000005484 0.000004060 10 1 0.000008838 -0.000026109 -0.000009770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231080 RMS 0.000083181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137146 RMS 0.000047094 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.30D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 9.6243D-01 3.5377D-02 Trust test= 1.03D+00 RLast= 1.18D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02159 0.11292 0.13860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16276 0.22000 0.23204 Eigenvalues --- 0.33584 0.33718 0.33721 0.34074 0.36319 Eigenvalues --- 0.46489 0.50169 0.52628 0.79662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.17452552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04297 -0.04297 Iteration 1 RMS(Cart)= 0.00036432 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52310 0.00014 0.00004 0.00019 0.00022 2.52332 R2 2.04206 -0.00011 -0.00006 -0.00031 -0.00037 2.04169 R3 2.04216 0.00003 -0.00005 0.00008 0.00004 2.04220 R4 2.52310 0.00014 0.00004 0.00018 0.00022 2.52332 R5 2.04206 -0.00011 -0.00006 -0.00031 -0.00037 2.04169 R6 2.04216 0.00003 -0.00005 0.00009 0.00004 2.04220 R7 2.77483 0.00000 -0.00012 0.00006 -0.00006 2.77477 R8 2.06867 -0.00004 -0.00004 -0.00011 -0.00015 2.06853 R9 2.06867 -0.00004 -0.00004 -0.00011 -0.00015 2.06853 A1 2.14744 0.00000 0.00016 -0.00006 0.00009 2.14753 A2 2.16123 -0.00001 -0.00017 0.00001 -0.00016 2.16107 A3 1.97452 0.00001 0.00001 0.00006 0.00006 1.97458 A4 2.14744 0.00000 0.00016 -0.00006 0.00009 2.14753 A5 2.16123 -0.00001 -0.00017 0.00001 -0.00016 2.16107 A6 1.97452 0.00001 0.00001 0.00006 0.00006 1.97458 A7 2.18688 -0.00002 -0.00018 0.00002 -0.00017 2.18671 A8 2.10139 -0.00002 0.00002 -0.00016 -0.00014 2.10125 A9 1.99492 0.00004 0.00016 0.00014 0.00030 1.99522 A10 2.18688 -0.00002 -0.00018 0.00001 -0.00017 2.18672 A11 2.10139 -0.00002 0.00002 -0.00016 -0.00014 2.10125 A12 1.99491 0.00004 0.00016 0.00014 0.00030 1.99522 D1 -3.14148 -0.00001 0.00001 -0.00025 -0.00025 3.14146 D2 0.00007 0.00000 0.00001 -0.00017 -0.00016 -0.00010 D3 -0.00006 0.00000 0.00000 0.00013 0.00012 0.00006 D4 3.14148 0.00000 -0.00001 0.00021 0.00021 -3.14150 D5 -3.14136 -0.00001 0.00002 -0.00053 -0.00052 3.14131 D6 0.00014 -0.00001 0.00001 -0.00034 -0.00033 -0.00019 D7 -0.00014 0.00001 -0.00001 0.00032 0.00031 0.00017 D8 3.14135 0.00001 -0.00001 0.00051 0.00049 -3.14134 D9 -0.00051 0.00000 0.00000 0.00010 0.00010 -0.00041 D10 3.14113 0.00000 0.00000 0.00002 0.00002 3.14115 D11 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14110 D12 -0.00036 0.00000 0.00000 -0.00016 -0.00016 -0.00052 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.086941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0806 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0806 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.0393 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.8292 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1315 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0393 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.8291 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1316 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2991 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4007 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3002 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2992 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4007 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3002 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 180.0066 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0038 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.0035 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -180.0064 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 180.0136 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0079 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.008 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) -180.0138 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.029 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9737 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9765 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704633 0.647563 0.705729 2 6 0 -1.198864 3.255490 0.704563 3 6 0 -2.528326 3.132212 0.704163 4 6 0 -3.262544 1.860575 0.705000 5 1 0 -3.281441 -0.266227 0.706228 6 1 0 -0.695857 4.211892 0.704129 7 1 0 -3.167102 4.021212 0.703232 8 1 0 -4.351825 1.969322 0.704946 9 1 0 -1.637658 0.476095 0.705721 10 1 0 -0.516922 2.417164 0.705686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011416 0.000000 3 C 2.490897 1.335165 0.000000 4 C 1.335165 2.490896 1.468379 0.000000 5 H 1.080611 4.091408 3.480887 2.126887 0.000000 6 H 4.091408 1.080611 2.126888 3.480887 5.170957 7 H 3.405201 2.111940 1.094695 2.162744 4.288965 8 H 2.111940 3.405200 2.162744 1.094695 2.478589 9 H 1.080665 2.813819 2.801473 2.134723 1.803625 10 H 2.813817 1.080665 2.134723 2.801470 3.852681 6 7 8 9 10 6 H 0.000000 7 H 2.478590 0.000000 8 H 4.288965 2.369351 0.000000 9 H 3.852683 3.860966 3.097810 0.000000 10 H 1.803626 3.097810 3.860964 2.241383 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.505708 -0.510560 -0.000052 2 6 0 1.505708 -0.510560 0.000031 3 6 0 0.734190 0.579131 -0.000119 4 6 0 -0.734189 0.579130 0.000109 5 1 0 -2.585478 -0.467949 0.000023 6 1 0 2.585479 -0.467951 0.000068 7 1 0 1.184676 1.576838 -0.000342 8 1 0 -1.184675 1.576838 0.000390 9 1 0 -1.120693 -1.520312 -0.000427 10 1 0 1.120690 -1.520311 0.000467 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7078490 5.8640212 4.5699180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01107 0.07398 0.16134 0.18990 0.21341 Alpha virt. eigenvalues -- 0.21561 0.21591 0.23005 0.23266 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 1 1 C 1S 0.37189 0.47544 0.36566 -0.23636 -0.05427 2 1PX 0.11234 0.02036 -0.09064 0.13514 0.36358 3 1PY 0.10747 0.10581 -0.14000 0.32960 -0.13855 4 1PZ 0.00001 0.00001 -0.00002 0.00010 -0.00006 5 2 C 1S 0.37189 -0.47544 0.36566 0.23636 -0.05427 6 1PX -0.11234 0.02036 0.09064 0.13513 -0.36358 7 1PY 0.10747 -0.10581 -0.14000 -0.32960 -0.13855 8 1PZ 0.00000 0.00000 0.00004 0.00011 0.00004 9 3 C 1S 0.50462 -0.32709 -0.29112 -0.30666 0.01063 10 1PX -0.05708 -0.22298 0.22200 -0.16544 -0.30702 11 1PY -0.09625 0.10783 -0.24418 -0.13907 -0.30649 12 1PZ 0.00003 -0.00001 0.00000 0.00009 0.00006 13 4 C 1S 0.50462 0.32709 -0.29112 0.30666 0.01063 14 1PX 0.05708 -0.22298 -0.22200 -0.16544 0.30702 15 1PY -0.09625 -0.10783 -0.24418 0.13907 -0.30649 16 1PZ -0.00003 -0.00001 -0.00001 0.00009 -0.00008 17 5 H 1S 0.12397 0.21212 0.21783 -0.19460 -0.26269 18 6 H 1S 0.12397 -0.21212 0.21783 0.19460 -0.26269 19 7 H 1S 0.17939 -0.14401 -0.20643 -0.26388 -0.26156 20 8 H 1S 0.17939 0.14400 -0.20643 0.26388 -0.26156 21 9 H 1S 0.15105 0.16816 0.23401 -0.26264 0.14120 22 10 H 1S 0.15105 -0.16816 0.23401 0.26264 0.14120 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 1 1 C 1S -0.01543 0.04067 -0.03633 0.00190 0.00006 2 1PX 0.11866 0.49600 0.11077 0.32818 0.00008 3 1PY 0.44653 -0.03475 -0.39243 -0.12057 0.00003 4 1PZ 0.00013 -0.00012 0.00004 -0.00006 0.43718 5 2 C 1S -0.01543 -0.04067 0.03633 0.00190 -0.00009 6 1PX -0.11866 0.49600 0.11077 -0.32818 0.00006 7 1PY 0.44653 0.03474 0.39243 -0.12056 -0.00001 8 1PZ -0.00016 -0.00010 0.00003 0.00005 0.43718 9 3 C 1S 0.01051 -0.04938 -0.08363 -0.05112 0.00003 10 1PX 0.29690 0.01394 0.00455 0.42186 0.00008 11 1PY -0.31275 0.28822 -0.35714 0.14981 0.00029 12 1PZ -0.00003 -0.00015 0.00031 -0.00008 0.55577 13 4 C 1S 0.01051 0.04938 0.08364 -0.05112 -0.00004 14 1PX -0.29690 0.01394 0.00455 -0.42186 0.00008 15 1PY -0.31275 -0.28822 0.35714 0.14981 -0.00032 16 1PZ 0.00000 -0.00017 0.00033 0.00009 0.55577 17 5 H 1S -0.08489 -0.33756 -0.11973 -0.27510 0.00000 18 6 H 1S -0.08489 0.33756 0.11973 -0.27510 -0.00001 19 7 H 1S -0.11681 0.16718 -0.31692 0.23571 0.00017 20 8 H 1S -0.11681 -0.16718 0.31692 0.23572 -0.00018 21 9 H 1S -0.28173 0.15339 0.28822 0.20855 -0.00009 22 10 H 1S -0.28173 -0.15339 -0.28822 0.20855 0.00008 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01107 0.07398 0.16134 0.18990 1 1 C 1S 0.00001 0.00001 0.00004 -0.01012 0.09265 2 1PX 0.00004 0.00005 0.00006 0.14140 0.02253 3 1PY -0.00017 -0.00018 -0.00009 -0.00656 0.32162 4 1PZ 0.56533 0.55577 0.42474 -0.00001 0.00007 5 2 C 1S 0.00003 -0.00004 0.00007 0.01012 0.09265 6 1PX -0.00001 0.00002 -0.00004 0.14140 -0.02253 7 1PY -0.00019 0.00019 -0.00010 0.00656 0.32163 8 1PZ -0.56533 0.55577 -0.42474 0.00001 -0.00007 9 3 C 1S 0.00001 0.00001 -0.00002 -0.27625 0.02269 10 1PX -0.00007 -0.00006 0.00006 0.58429 -0.01528 11 1PY -0.00004 -0.00009 0.00013 0.02516 0.40260 12 1PZ -0.42474 -0.43718 0.56533 -0.00009 -0.00011 13 4 C 1S 0.00001 -0.00001 -0.00001 0.27625 0.02269 14 1PX 0.00007 -0.00008 -0.00006 0.58429 0.01529 15 1PY -0.00007 0.00011 0.00014 -0.02516 0.40260 16 1PZ 0.42474 -0.43718 -0.56533 -0.00009 0.00013 17 5 H 1S 0.00001 -0.00001 -0.00002 0.22278 -0.08073 18 6 H 1S 0.00001 0.00002 -0.00003 -0.22278 -0.08073 19 7 H 1S 0.00004 -0.00004 -0.00003 -0.05704 -0.39947 20 8 H 1S 0.00003 0.00004 -0.00004 0.05704 -0.39948 21 9 H 1S 0.00000 -0.00001 -0.00001 -0.09294 0.24194 22 10 H 1S 0.00000 0.00003 -0.00003 0.09294 0.24194 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21561 0.21591 0.23005 0.23266 1 1 C 1S -0.12950 -0.16717 0.11742 0.42596 -0.19151 2 1PX -0.16556 -0.16646 0.44949 -0.05183 0.37561 3 1PY 0.08820 -0.42937 0.08775 -0.17330 -0.07550 4 1PZ 0.00006 -0.00010 -0.00004 -0.00008 -0.00005 5 2 C 1S 0.12950 0.16720 0.11739 0.42597 0.19150 6 1PX -0.16556 -0.16654 -0.44946 0.05184 0.37562 7 1PY -0.08820 0.42939 0.08767 -0.17330 0.07552 8 1PZ 0.00007 -0.00011 0.00002 0.00011 -0.00001 9 3 C 1S -0.34704 -0.30107 -0.25705 -0.02031 0.04050 10 1PX -0.00516 -0.15518 -0.15972 -0.04053 -0.23917 11 1PY -0.22314 0.31551 0.16335 0.14094 -0.13278 12 1PZ 0.00001 -0.00002 -0.00003 -0.00006 0.00004 13 4 C 1S 0.34704 0.30102 -0.25710 -0.02031 -0.04052 14 1PX -0.00516 -0.15515 0.15975 0.04052 -0.23916 15 1PY 0.22314 -0.31548 0.16342 0.14095 0.13277 16 1PZ 0.00003 -0.00003 0.00003 0.00006 0.00006 17 5 H 1S -0.06475 0.00004 0.33925 -0.32413 0.46050 18 6 H 1S 0.06475 0.00002 0.33925 -0.32415 -0.46050 19 7 H 1S 0.45301 0.02082 0.10090 -0.07301 0.15793 20 8 H 1S -0.45301 -0.02080 0.10090 -0.07302 -0.15791 21 9 H 1S 0.26149 -0.21282 -0.18144 -0.39181 -0.05535 22 10 H 1S -0.26149 0.21278 -0.18148 -0.39181 0.05538 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S 0.14488 -0.36554 2 1PX -0.14133 -0.08261 3 1PY 0.30751 0.16451 4 1PZ 0.00009 0.00007 5 2 C 1S 0.14487 0.36553 6 1PX 0.14131 -0.08262 7 1PY 0.30751 -0.16451 8 1PZ -0.00008 0.00010 9 3 C 1S -0.30126 0.02274 10 1PX -0.24431 -0.00003 11 1PY -0.09099 0.30136 12 1PZ 0.00004 -0.00005 13 4 C 1S -0.30126 -0.02274 14 1PX 0.24432 -0.00004 15 1PY -0.09100 -0.30136 16 1PZ -0.00005 -0.00006 17 5 H 1S -0.24211 0.15158 18 6 H 1S -0.24209 -0.15157 19 7 H 1S 0.33539 -0.21773 20 8 H 1S 0.33540 0.21773 21 9 H 1S 0.18613 0.41325 22 10 H 1S 0.18613 -0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03683 1.10353 3 1PY -0.05117 -0.05240 1.07863 4 1PZ 0.00001 -0.00002 0.00003 1.02143 5 2 C 1S -0.01938 -0.01239 0.00786 0.00000 1.12016 6 1PX 0.01239 0.00431 -0.00363 0.00000 0.03683 7 1PY 0.00786 0.00363 -0.02155 -0.00011 -0.05117 8 1PZ 0.00001 -0.00001 0.00010 -0.25694 -0.00002 9 3 C 1S -0.00324 -0.02089 0.00644 0.00001 0.32475 10 1PX 0.01264 0.03208 0.01328 0.00000 0.27867 11 1PY 0.01100 -0.00253 0.00861 0.00003 -0.42434 12 1PZ 0.00000 -0.00001 -0.00002 0.00570 -0.00001 13 4 C 1S 0.32475 0.30653 0.41103 0.00007 -0.00324 14 1PX -0.27867 -0.10999 -0.33485 0.00007 -0.01264 15 1PY -0.42434 -0.34972 -0.37424 -0.00028 0.01100 16 1PZ -0.00003 0.00004 -0.00030 0.96617 0.00000 17 5 H 1S 0.55653 -0.80870 0.06300 0.00009 0.00666 18 6 H 1S 0.00666 0.00197 -0.00506 0.00000 0.55653 19 7 H 1S 0.03979 0.03297 0.04038 0.00005 -0.00909 20 8 H 1S -0.00909 -0.00393 -0.02501 -0.00002 0.03979 21 9 H 1S 0.55324 0.31609 -0.74850 -0.00026 0.00204 22 10 H 1S 0.00204 0.01233 0.00035 0.00000 0.55324 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.05240 1.07863 8 1PZ -0.00002 -0.00002 1.02143 9 3 C 1S -0.30653 0.41103 -0.00007 1.10537 10 1PX -0.10999 0.33485 0.00005 0.01491 0.98044 11 1PY 0.34972 -0.37424 0.00026 0.06266 0.03418 12 1PZ 0.00001 0.00031 0.96617 -0.00001 0.00000 13 4 C 1S 0.02089 0.00644 -0.00001 0.26354 -0.47548 14 1PX 0.03208 -0.01328 0.00001 0.47548 -0.67122 15 1PY 0.00253 0.00861 -0.00003 -0.02940 0.02875 16 1PZ -0.00001 0.00002 0.00570 -0.00008 0.00014 17 5 H 1S -0.00197 -0.00506 0.00000 0.05300 -0.07936 18 6 H 1S 0.80870 0.06300 -0.00003 -0.01490 0.00205 19 7 H 1S 0.00393 -0.02501 0.00002 0.56167 0.33130 20 8 H 1S -0.03297 0.04038 -0.00006 -0.02342 0.02468 21 9 H 1S -0.01233 0.00035 -0.00001 -0.02033 0.02743 22 10 H 1S -0.31609 -0.74850 0.00028 0.00424 -0.01019 11 12 13 14 15 11 1PY 1.04933 12 1PZ -0.00003 0.97857 13 4 C 1S -0.02940 0.00007 1.10537 14 1PX -0.02875 0.00013 -0.01491 0.98044 15 1PY 0.08298 -0.00002 0.06266 -0.03418 1.04933 16 1PZ 0.00001 0.25694 0.00002 0.00000 0.00003 17 5 H 1S -0.00773 0.00001 -0.01490 -0.00205 0.01065 18 6 H 1S 0.01065 0.00002 0.05300 0.07936 -0.00773 19 7 H 1S 0.73538 -0.00018 -0.02342 -0.02468 0.00523 20 8 H 1S 0.00523 0.00002 0.56167 -0.33130 0.73538 21 9 H 1S 0.00067 0.00000 0.00424 0.01019 0.01693 22 10 H 1S 0.01693 0.00002 -0.02033 -0.02743 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S -0.00001 0.85171 18 6 H 1S -0.00001 0.00714 0.85171 19 7 H 1S -0.00001 -0.01326 -0.02253 0.86234 20 8 H 1S 0.00021 -0.02253 -0.01326 -0.01267 0.86234 21 9 H 1S -0.00001 -0.00070 -0.00269 0.00663 0.08907 22 10 H 1S 0.00000 -0.00269 -0.00070 0.08907 0.00663 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.03303 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12016 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10537 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98044 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10537 14 1PX 0.00000 0.00000 0.00000 0.98044 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04933 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10353 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12016 6 1PX 1.10353 7 1PY 1.07863 8 1PZ 1.02143 9 3 C 1S 1.10537 10 1PX 0.98044 11 1PY 1.04933 12 1PZ 0.97857 13 4 C 1S 1.10537 14 1PX 0.98044 15 1PY 1.04933 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86234 20 8 H 1S 0.86234 21 9 H 1S 0.84847 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851713 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851713 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862341 0.000000 0.000000 0.000000 8 H 0.000000 0.862341 0.000000 0.000000 9 H 0.000000 0.000000 0.848473 0.000000 10 H 0.000000 0.000000 0.000000 0.848473 Mulliken charges: 1 1 C -0.323755 2 C -0.323755 3 C -0.113717 4 C -0.113717 5 H 0.148287 6 H 0.148287 7 H 0.137659 8 H 0.137659 9 H 0.151527 10 H 0.151527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023942 2 C -0.023941 3 C 0.023941 4 C 0.023941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0728 Z= 0.0002 Tot= 0.0728 N-N= 7.070078204634D+01 E-N=-1.145168769511D+02 KE=-1.311503091083D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014458 2 O -0.940378 -0.918031 3 O -0.809650 -0.795574 4 O -0.676678 -0.666218 5 O -0.620572 -0.583990 6 O -0.550823 -0.482149 7 O -0.520873 -0.489633 8 O -0.456025 -0.443517 9 O -0.439323 -0.426571 10 O -0.437427 -0.402463 11 O -0.351703 -0.334912 12 V 0.011066 -0.246688 13 V 0.073983 -0.204897 14 V 0.161341 -0.165107 15 V 0.189905 -0.192162 16 V 0.213413 -0.227062 17 V 0.215612 -0.130188 18 V 0.215909 -0.165433 19 V 0.230050 -0.221701 20 V 0.232664 -0.178950 21 V 0.234028 -0.179091 22 V 0.244744 -0.191753 Total kinetic energy from orbitals=-1.311503091083D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C4H6|LO915|13-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||butadiene||0,1|C,-2.7046326217,0.6475628402,0.7057285829|C,-1.19 88640138,3.2554899761,0.7045626849|C,-2.5283258081,3.1322117785,0.7041 630579|C,-3.2625442917,1.860575436,0.7050000424|H,-3.2814406271,-0.266 2270792,0.706228445|H,-0.695856944,4.2118918126,0.7041290163|H,-3.1671 01777,4.0212120429,0.7032318984|H,-4.351824563,1.9693218895,0.70494609 39|H,-1.6376579344,0.4760949336,0.7057211107|H,-0.5169218393,2.4171643 797,0.7056859977||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469143|RMSD =2.379e-009|RMSF=8.318e-005|Dipole=-0.0248071,0.0143234,0.0000611|PG=C 01 [X(C4H6)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:07:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.chk" --------- butadiene --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7046326217,0.6475628402,0.7057285829 C,0,-1.1988640138,3.2554899761,0.7045626849 C,0,-2.5283258081,3.1322117785,0.7041630579 C,0,-3.2625442917,1.860575436,0.7050000424 H,0,-3.2814406271,-0.2662270792,0.706228445 H,0,-0.695856944,4.2118918126,0.7041290163 H,0,-3.167101777,4.0212120429,0.7032318984 H,0,-4.351824563,1.9693218895,0.7049460939 H,0,-1.6376579344,0.4760949336,0.7057211107 H,0,-0.5169218393,2.4171643797,0.7056859977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0806 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.0393 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.8292 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.1315 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.0393 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 123.8291 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.1316 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.2991 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4007 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3002 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.2992 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.4007 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3002 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9934 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.0038 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -0.0035 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.9936 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.9864 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) 0.0079 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) -0.008 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) 179.9862 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.029 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9737 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.9765 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -0.0209 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704633 0.647563 0.705729 2 6 0 -1.198864 3.255490 0.704563 3 6 0 -2.528326 3.132212 0.704163 4 6 0 -3.262544 1.860575 0.705000 5 1 0 -3.281441 -0.266227 0.706228 6 1 0 -0.695857 4.211892 0.704129 7 1 0 -3.167102 4.021212 0.703232 8 1 0 -4.351825 1.969322 0.704946 9 1 0 -1.637658 0.476095 0.705721 10 1 0 -0.516922 2.417164 0.705686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011416 0.000000 3 C 2.490897 1.335165 0.000000 4 C 1.335165 2.490896 1.468379 0.000000 5 H 1.080611 4.091408 3.480887 2.126887 0.000000 6 H 4.091408 1.080611 2.126888 3.480887 5.170957 7 H 3.405201 2.111940 1.094695 2.162744 4.288965 8 H 2.111940 3.405200 2.162744 1.094695 2.478589 9 H 1.080665 2.813819 2.801473 2.134723 1.803625 10 H 2.813817 1.080665 2.134723 2.801470 3.852681 6 7 8 9 10 6 H 0.000000 7 H 2.478590 0.000000 8 H 4.288965 2.369351 0.000000 9 H 3.852683 3.860966 3.097810 0.000000 10 H 1.803626 3.097810 3.860964 2.241383 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.505708 -0.510560 -0.000052 2 6 0 1.505708 -0.510560 0.000031 3 6 0 0.734190 0.579131 -0.000119 4 6 0 -0.734189 0.579130 0.000109 5 1 0 -2.585478 -0.467949 0.000023 6 1 0 2.585479 -0.467951 0.000068 7 1 0 1.184676 1.576838 -0.000342 8 1 0 -1.184675 1.576838 0.000390 9 1 0 -1.120693 -1.520312 -0.000427 10 1 0 1.120690 -1.520311 0.000467 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7078490 5.8640212 4.5699180 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845375768090 -0.964817779213 -0.000097624484 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 2.845375139917 -0.964818880631 0.000059477905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.387417491413 1.094398572585 -0.000224476329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387416375641 1.094397728766 0.000206287532 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 H5 Shell 5 S 6 bf 17 - 17 -4.885846088399 -0.884295830138 0.000042732762 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 H6 Shell 6 S 6 bf 18 - 18 4.885846468416 -0.884299507347 0.000128352889 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 H7 Shell 7 S 6 bf 19 - 19 2.238712779524 2.979791633495 -0.000645905007 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 20 - 20 -2.238711533303 2.979791036912 0.000736370914 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 21 - 21 -2.117802593494 -2.872972825254 -0.000806984830 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 22 - 22 2.117798041661 -2.872972356715 0.000883445530 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007820463 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Butadiene.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=887849. 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) = 0.469143173153E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.22D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.19D-09 Max=3.27D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01107 0.07398 0.16134 0.18990 0.21341 Alpha virt. eigenvalues -- 0.21561 0.21591 0.23005 0.23266 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 1 1 C 1S 0.37189 0.47544 0.36566 -0.23636 -0.05427 2 1PX 0.11234 0.02036 -0.09064 0.13514 0.36358 3 1PY 0.10747 0.10581 -0.14000 0.32960 -0.13855 4 1PZ 0.00001 0.00001 -0.00002 0.00010 -0.00006 5 2 C 1S 0.37189 -0.47544 0.36566 0.23636 -0.05427 6 1PX -0.11234 0.02036 0.09064 0.13513 -0.36358 7 1PY 0.10747 -0.10581 -0.14000 -0.32960 -0.13855 8 1PZ 0.00000 0.00000 0.00004 0.00011 0.00004 9 3 C 1S 0.50462 -0.32709 -0.29112 -0.30666 0.01063 10 1PX -0.05708 -0.22298 0.22200 -0.16544 -0.30702 11 1PY -0.09625 0.10783 -0.24418 -0.13907 -0.30649 12 1PZ 0.00003 -0.00001 0.00000 0.00009 0.00006 13 4 C 1S 0.50462 0.32709 -0.29112 0.30666 0.01063 14 1PX 0.05708 -0.22298 -0.22200 -0.16544 0.30702 15 1PY -0.09625 -0.10783 -0.24418 0.13907 -0.30649 16 1PZ -0.00003 -0.00001 -0.00001 0.00009 -0.00008 17 5 H 1S 0.12397 0.21212 0.21783 -0.19460 -0.26269 18 6 H 1S 0.12397 -0.21212 0.21783 0.19460 -0.26269 19 7 H 1S 0.17939 -0.14401 -0.20643 -0.26388 -0.26156 20 8 H 1S 0.17939 0.14400 -0.20643 0.26388 -0.26156 21 9 H 1S 0.15105 0.16816 0.23401 -0.26264 0.14120 22 10 H 1S 0.15105 -0.16816 0.23401 0.26264 0.14120 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 1 1 C 1S -0.01543 0.04067 -0.03633 0.00190 0.00006 2 1PX 0.11866 0.49600 0.11077 0.32818 0.00008 3 1PY 0.44653 -0.03475 -0.39243 -0.12057 0.00003 4 1PZ 0.00013 -0.00012 0.00004 -0.00006 0.43718 5 2 C 1S -0.01543 -0.04067 0.03633 0.00190 -0.00009 6 1PX -0.11866 0.49600 0.11077 -0.32818 0.00006 7 1PY 0.44653 0.03474 0.39243 -0.12056 -0.00001 8 1PZ -0.00016 -0.00010 0.00003 0.00005 0.43718 9 3 C 1S 0.01051 -0.04938 -0.08363 -0.05112 0.00003 10 1PX 0.29690 0.01394 0.00455 0.42186 0.00008 11 1PY -0.31275 0.28822 -0.35714 0.14981 0.00029 12 1PZ -0.00003 -0.00015 0.00031 -0.00008 0.55577 13 4 C 1S 0.01051 0.04938 0.08364 -0.05112 -0.00004 14 1PX -0.29690 0.01394 0.00455 -0.42186 0.00008 15 1PY -0.31275 -0.28822 0.35714 0.14981 -0.00032 16 1PZ 0.00000 -0.00017 0.00033 0.00009 0.55577 17 5 H 1S -0.08489 -0.33756 -0.11973 -0.27510 0.00000 18 6 H 1S -0.08489 0.33756 0.11973 -0.27510 -0.00001 19 7 H 1S -0.11681 0.16718 -0.31692 0.23571 0.00017 20 8 H 1S -0.11681 -0.16718 0.31692 0.23572 -0.00018 21 9 H 1S -0.28173 0.15339 0.28822 0.20855 -0.00009 22 10 H 1S -0.28173 -0.15339 -0.28822 0.20855 0.00008 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01107 0.07398 0.16134 0.18990 1 1 C 1S 0.00001 0.00001 0.00004 -0.01012 0.09265 2 1PX 0.00004 0.00005 0.00006 0.14140 0.02253 3 1PY -0.00017 -0.00018 -0.00009 -0.00656 0.32162 4 1PZ 0.56533 0.55577 0.42474 -0.00001 0.00007 5 2 C 1S 0.00003 -0.00004 0.00007 0.01012 0.09265 6 1PX -0.00001 0.00002 -0.00004 0.14140 -0.02253 7 1PY -0.00019 0.00019 -0.00010 0.00656 0.32163 8 1PZ -0.56533 0.55577 -0.42474 0.00001 -0.00007 9 3 C 1S 0.00001 0.00001 -0.00002 -0.27625 0.02269 10 1PX -0.00007 -0.00006 0.00006 0.58429 -0.01528 11 1PY -0.00004 -0.00009 0.00013 0.02516 0.40260 12 1PZ -0.42474 -0.43718 0.56533 -0.00009 -0.00011 13 4 C 1S 0.00001 -0.00001 -0.00001 0.27625 0.02269 14 1PX 0.00007 -0.00008 -0.00006 0.58429 0.01529 15 1PY -0.00007 0.00011 0.00014 -0.02516 0.40260 16 1PZ 0.42474 -0.43718 -0.56533 -0.00009 0.00013 17 5 H 1S 0.00001 -0.00001 -0.00002 0.22278 -0.08073 18 6 H 1S 0.00001 0.00002 -0.00003 -0.22278 -0.08073 19 7 H 1S 0.00004 -0.00004 -0.00003 -0.05704 -0.39947 20 8 H 1S 0.00003 0.00004 -0.00004 0.05704 -0.39948 21 9 H 1S 0.00000 -0.00001 -0.00001 -0.09294 0.24194 22 10 H 1S 0.00000 0.00003 -0.00003 0.09294 0.24194 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21561 0.21591 0.23005 0.23266 1 1 C 1S -0.12950 -0.16717 0.11742 0.42596 -0.19151 2 1PX -0.16556 -0.16646 0.44949 -0.05183 0.37561 3 1PY 0.08820 -0.42937 0.08775 -0.17330 -0.07550 4 1PZ 0.00006 -0.00010 -0.00004 -0.00008 -0.00005 5 2 C 1S 0.12950 0.16720 0.11739 0.42597 0.19150 6 1PX -0.16556 -0.16654 -0.44946 0.05184 0.37562 7 1PY -0.08820 0.42939 0.08767 -0.17330 0.07552 8 1PZ 0.00007 -0.00011 0.00002 0.00011 -0.00001 9 3 C 1S -0.34704 -0.30107 -0.25705 -0.02031 0.04050 10 1PX -0.00516 -0.15518 -0.15972 -0.04053 -0.23917 11 1PY -0.22314 0.31551 0.16335 0.14094 -0.13278 12 1PZ 0.00001 -0.00002 -0.00003 -0.00006 0.00004 13 4 C 1S 0.34704 0.30102 -0.25710 -0.02031 -0.04052 14 1PX -0.00516 -0.15515 0.15975 0.04052 -0.23916 15 1PY 0.22314 -0.31548 0.16341 0.14095 0.13277 16 1PZ 0.00003 -0.00003 0.00003 0.00006 0.00006 17 5 H 1S -0.06475 0.00004 0.33925 -0.32413 0.46050 18 6 H 1S 0.06475 0.00002 0.33925 -0.32415 -0.46050 19 7 H 1S 0.45301 0.02082 0.10090 -0.07301 0.15793 20 8 H 1S -0.45301 -0.02080 0.10090 -0.07302 -0.15791 21 9 H 1S 0.26149 -0.21282 -0.18144 -0.39181 -0.05535 22 10 H 1S -0.26149 0.21278 -0.18148 -0.39181 0.05538 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S 0.14488 -0.36554 2 1PX -0.14133 -0.08261 3 1PY 0.30751 0.16451 4 1PZ 0.00009 0.00007 5 2 C 1S 0.14487 0.36553 6 1PX 0.14131 -0.08262 7 1PY 0.30751 -0.16451 8 1PZ -0.00008 0.00010 9 3 C 1S -0.30126 0.02274 10 1PX -0.24431 -0.00003 11 1PY -0.09099 0.30136 12 1PZ 0.00004 -0.00005 13 4 C 1S -0.30126 -0.02274 14 1PX 0.24432 -0.00004 15 1PY -0.09100 -0.30136 16 1PZ -0.00005 -0.00006 17 5 H 1S -0.24211 0.15158 18 6 H 1S -0.24209 -0.15157 19 7 H 1S 0.33539 -0.21773 20 8 H 1S 0.33540 0.21773 21 9 H 1S 0.18613 0.41325 22 10 H 1S 0.18613 -0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03683 1.10353 3 1PY -0.05117 -0.05240 1.07863 4 1PZ 0.00001 -0.00002 0.00003 1.02143 5 2 C 1S -0.01938 -0.01239 0.00786 0.00000 1.12016 6 1PX 0.01239 0.00431 -0.00363 0.00000 0.03683 7 1PY 0.00786 0.00363 -0.02155 -0.00011 -0.05117 8 1PZ 0.00001 -0.00001 0.00010 -0.25694 -0.00002 9 3 C 1S -0.00324 -0.02089 0.00644 0.00001 0.32475 10 1PX 0.01264 0.03208 0.01328 0.00000 0.27867 11 1PY 0.01100 -0.00253 0.00861 0.00003 -0.42434 12 1PZ 0.00000 -0.00001 -0.00002 0.00570 -0.00001 13 4 C 1S 0.32475 0.30653 0.41103 0.00007 -0.00324 14 1PX -0.27867 -0.10999 -0.33485 0.00007 -0.01264 15 1PY -0.42434 -0.34972 -0.37424 -0.00028 0.01100 16 1PZ -0.00003 0.00004 -0.00030 0.96617 0.00000 17 5 H 1S 0.55653 -0.80870 0.06300 0.00009 0.00666 18 6 H 1S 0.00666 0.00197 -0.00506 0.00000 0.55653 19 7 H 1S 0.03979 0.03297 0.04038 0.00005 -0.00909 20 8 H 1S -0.00909 -0.00393 -0.02501 -0.00002 0.03979 21 9 H 1S 0.55324 0.31609 -0.74850 -0.00026 0.00204 22 10 H 1S 0.00204 0.01233 0.00035 0.00000 0.55324 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.05240 1.07863 8 1PZ -0.00002 -0.00002 1.02143 9 3 C 1S -0.30653 0.41103 -0.00007 1.10537 10 1PX -0.10999 0.33485 0.00005 0.01491 0.98044 11 1PY 0.34972 -0.37424 0.00026 0.06266 0.03418 12 1PZ 0.00001 0.00031 0.96617 -0.00001 0.00000 13 4 C 1S 0.02089 0.00644 -0.00001 0.26354 -0.47548 14 1PX 0.03208 -0.01328 0.00001 0.47548 -0.67122 15 1PY 0.00253 0.00861 -0.00003 -0.02940 0.02875 16 1PZ -0.00001 0.00002 0.00570 -0.00008 0.00014 17 5 H 1S -0.00197 -0.00506 0.00000 0.05300 -0.07936 18 6 H 1S 0.80870 0.06300 -0.00003 -0.01490 0.00205 19 7 H 1S 0.00393 -0.02501 0.00002 0.56167 0.33130 20 8 H 1S -0.03297 0.04038 -0.00006 -0.02342 0.02468 21 9 H 1S -0.01233 0.00035 -0.00001 -0.02033 0.02743 22 10 H 1S -0.31609 -0.74850 0.00028 0.00424 -0.01019 11 12 13 14 15 11 1PY 1.04933 12 1PZ -0.00003 0.97857 13 4 C 1S -0.02940 0.00007 1.10537 14 1PX -0.02875 0.00013 -0.01491 0.98044 15 1PY 0.08298 -0.00002 0.06266 -0.03418 1.04933 16 1PZ 0.00001 0.25694 0.00002 0.00000 0.00003 17 5 H 1S -0.00773 0.00001 -0.01490 -0.00205 0.01065 18 6 H 1S 0.01065 0.00002 0.05300 0.07936 -0.00773 19 7 H 1S 0.73538 -0.00018 -0.02342 -0.02468 0.00523 20 8 H 1S 0.00523 0.00002 0.56167 -0.33130 0.73538 21 9 H 1S 0.00067 0.00000 0.00424 0.01019 0.01693 22 10 H 1S 0.01693 0.00002 -0.02033 -0.02743 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S -0.00001 0.85171 18 6 H 1S -0.00001 0.00714 0.85171 19 7 H 1S -0.00001 -0.01326 -0.02253 0.86234 20 8 H 1S 0.00021 -0.02253 -0.01326 -0.01267 0.86234 21 9 H 1S -0.00001 -0.00070 -0.00269 0.00663 0.08907 22 10 H 1S 0.00000 -0.00269 -0.00070 0.08907 0.00663 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.03303 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12016 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10537 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98044 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10537 14 1PX 0.00000 0.00000 0.00000 0.98044 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04933 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10353 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12016 6 1PX 1.10353 7 1PY 1.07863 8 1PZ 1.02143 9 3 C 1S 1.10537 10 1PX 0.98044 11 1PY 1.04933 12 1PZ 0.97857 13 4 C 1S 1.10537 14 1PX 0.98044 15 1PY 1.04933 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86234 20 8 H 1S 0.86234 21 9 H 1S 0.84847 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851713 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851713 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862341 0.000000 0.000000 0.000000 8 H 0.000000 0.862341 0.000000 0.000000 9 H 0.000000 0.000000 0.848473 0.000000 10 H 0.000000 0.000000 0.000000 0.848473 Mulliken charges: 1 1 C -0.323755 2 C -0.323755 3 C -0.113717 4 C -0.113717 5 H 0.148287 6 H 0.148287 7 H 0.137659 8 H 0.137659 9 H 0.151527 10 H 0.151527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023942 2 C -0.023941 3 C 0.023941 4 C 0.023941 APT charges: 1 1 C -0.417569 2 C -0.417568 3 C -0.088038 4 C -0.088037 5 H 0.198327 6 H 0.198327 7 H 0.148750 8 H 0.148750 9 H 0.158528 10 H 0.158528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060714 2 C -0.060714 3 C 0.060712 4 C 0.060712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0728 Z= 0.0002 Tot= 0.0728 N-N= 7.070078204634D+01 E-N=-1.145168769502D+02 KE=-1.311503091103D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014458 2 O -0.940378 -0.918031 3 O -0.809650 -0.795574 4 O -0.676678 -0.666218 5 O -0.620572 -0.583990 6 O -0.550823 -0.482149 7 O -0.520873 -0.489633 8 O -0.456025 -0.443517 9 O -0.439323 -0.426571 10 O -0.437427 -0.402463 11 O -0.351703 -0.334912 12 V 0.011066 -0.246688 13 V 0.073983 -0.204897 14 V 0.161341 -0.165107 15 V 0.189905 -0.192162 16 V 0.213413 -0.227062 17 V 0.215612 -0.130188 18 V 0.215909 -0.165433 19 V 0.230050 -0.221701 20 V 0.232664 -0.178950 21 V 0.234028 -0.179091 22 V 0.244744 -0.191753 Total kinetic energy from orbitals=-1.311503091103D+01 Exact polarizability: 52.708 0.000 38.966 0.001 0.000 6.697 Approx polarizability: 31.954 0.000 31.697 0.000 0.000 4.225 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 --- -83.1303 -9.2521 -3.9220 -0.0009 0.0090 0.1766 Low frequencies --- 3.8447 283.2960 479.8119 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6624288 1.5542599 6.0156586 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 -- -83.1269 283.2960 479.8119 Red. masses -- 1.5051 2.5518 1.1353 Frc consts -- 0.0061 0.1207 0.1540 IR Inten -- 0.0000 0.5837 7.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2496 681.1252 910.7719 Red. masses -- 2.3541 1.3050 1.5082 Frc consts -- 0.4338 0.3567 0.7371 IR Inten -- 0.1808 0.0000 4.4359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 2 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 3 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 4 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 5 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 6 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 7 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 9 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.8078 985.6477 1042.2105 Red. masses -- 1.1595 1.4432 1.3555 Frc consts -- 0.6008 0.8261 0.8675 IR Inten -- 40.6919 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 3 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 4 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 5 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 -0.50 10 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.50 10 11 12 A A A Frequencies -- 1044.0186 1049.1455 1132.8797 Red. masses -- 1.5814 1.3260 1.7300 Frc consts -- 1.0156 0.8599 1.3082 IR Inten -- 28.3990 157.3559 0.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 2 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 3 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 5 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 7 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 8 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.7096 1299.5255 1331.0199 Red. masses -- 1.1184 1.2640 1.1005 Frc consts -- 1.0606 1.2577 1.1487 IR Inten -- 0.5097 0.0117 10.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 2 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 3 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 4 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 5 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 6 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 8 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 9 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 10 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.7217 1775.2552 1778.8322 Red. masses -- 1.2904 9.0282 8.1737 Frc consts -- 1.3892 16.7638 15.2385 IR Inten -- 31.9772 0.2068 0.1435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.22 0.30 0.00 0.22 0.31 0.00 2 6 0.02 -0.07 0.00 -0.22 0.30 0.00 0.22 -0.31 0.00 3 6 0.09 0.01 0.00 0.36 -0.30 0.00 -0.25 0.35 0.00 4 6 -0.09 0.01 0.00 -0.36 -0.30 0.00 -0.25 -0.35 0.00 5 1 -0.01 0.53 0.00 0.19 0.01 0.00 0.20 -0.05 0.00 6 1 0.01 0.53 0.00 -0.19 0.01 0.00 0.20 0.05 0.00 7 1 -0.12 0.08 0.00 0.03 -0.22 0.00 0.29 0.05 0.00 8 1 0.12 0.08 0.00 -0.03 -0.22 0.00 0.29 -0.05 0.00 9 1 0.42 0.11 0.00 -0.12 0.19 0.00 -0.12 0.18 0.00 10 1 -0.42 0.11 0.00 0.12 0.19 0.00 -0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.4902 2722.1084 2744.4840 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7050 4.7360 4.8017 IR Inten -- 32.4889 1.1006 49.2736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 2 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 3 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 4 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 5 1 0.39 0.01 0.00 0.44 0.01 0.00 0.30 0.01 0.00 6 1 0.39 -0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 7 1 -0.16 -0.36 0.00 0.13 0.29 0.00 0.24 0.54 0.00 8 1 -0.16 0.36 0.00 -0.13 0.29 0.00 0.24 -0.54 0.00 9 1 0.13 -0.41 0.00 0.13 -0.44 0.00 0.07 -0.23 0.00 10 1 0.13 0.42 0.00 -0.13 -0.44 0.00 0.07 0.23 0.00 22 23 24 A A A Frequencies -- 2754.0020 2782.4355 2789.0009 Red. masses -- 1.0849 1.0553 1.0544 Frc consts -- 4.8483 4.8135 4.8323 IR Inten -- 133.2496 140.0377 75.0955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 2 6 0.03 0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.00 0.00 0.50 -0.02 0.00 0.50 -0.02 0.00 6 1 -0.23 0.00 0.00 0.50 0.02 0.00 -0.50 -0.02 0.00 7 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 8 1 0.26 -0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 9 1 0.06 -0.20 0.00 -0.18 0.46 0.00 -0.18 0.46 0.00 10 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 0.18 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15252 307.76512 394.91763 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99382 0.28143 0.21932 Rotational constants (GHZ): 20.70785 5.86402 4.56992 1 imaginary frequencies ignored. Zero-point vibrational energy 205892.6 (Joules/Mol) 49.20950 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.60 690.34 804.63 979.99 1310.40 (Kelvin) 1349.29 1418.13 1499.51 1502.11 1509.48 1629.96 1825.39 1869.72 1915.04 1944.82 2554.19 2559.34 3912.73 3916.50 3948.70 3962.39 4003.30 4012.75 Zero-point correction= 0.078420 (Hartree/Particle) Thermal correction to Energy= 0.082536 Thermal correction to Enthalpy= 0.083481 Thermal correction to Gibbs Free Energy= 0.052316 Sum of electronic and zero-point Energies= 0.125335 Sum of electronic and thermal Energies= 0.129451 Sum of electronic and thermal Enthalpies= 0.130395 Sum of electronic and thermal Free Energies= 0.099230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.792 14.149 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.015 8.187 3.832 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.863588D-24 -24.063693 -55.408701 Total V=0 0.101644D+13 12.007081 27.647327 Vib (Bot) 0.150088D-35 -35.823655 -82.487013 Vib (Bot) 1 0.677475D+00 -0.169107 -0.389383 Vib (Bot) 2 0.348623D+00 -0.457644 -1.053763 Vib (Bot) 3 0.278116D+00 -0.555775 -1.279719 Vib (V=0) 0.176653D+01 0.247120 0.569015 Vib (V=0) 1 0.134201D+01 0.127754 0.294165 Vib (V=0) 2 0.110954D+01 0.045143 0.103945 Vib (V=0) 3 0.107214D+01 0.030253 0.069660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368425D+05 4.566349 10.514408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035819 -0.000231081 -0.000011837 2 6 0.000181888 0.000146793 0.000025773 3 6 -0.000179582 -0.000000608 0.000003802 4 6 -0.000089630 0.000156240 -0.000004246 5 1 0.000058989 0.000097727 0.000004912 6 1 -0.000055273 -0.000100202 -0.000010225 7 1 0.000046291 -0.000016344 -0.000004550 8 1 0.000037267 -0.000031901 0.000002081 9 1 0.000027032 0.000005484 0.000004060 10 1 0.000008838 -0.000026109 -0.000009770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231081 RMS 0.000083181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137146 RMS 0.000047094 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10523 0.11166 0.11553 0.13746 0.16947 Eigenvalues --- 0.26844 0.26922 0.27683 0.27887 0.28071 Eigenvalues --- 0.28143 0.43041 0.77115 0.78402 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D9 D10 D11 D12 D4 1 -0.51725 -0.49950 -0.49950 -0.48174 -0.02233 D8 D2 D6 D5 D1 1 -0.02233 -0.01122 -0.01122 0.00754 0.00754 Angle between quadratic step and forces= 50.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039044 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52310 0.00014 0.00000 0.00025 0.00025 2.52334 R2 2.04206 -0.00011 0.00000 -0.00048 -0.00048 2.04158 R3 2.04216 0.00003 0.00000 0.00012 0.00012 2.04228 R4 2.52310 0.00014 0.00000 0.00025 0.00025 2.52334 R5 2.04206 -0.00011 0.00000 -0.00048 -0.00048 2.04158 R6 2.04216 0.00003 0.00000 0.00012 0.00012 2.04228 R7 2.77483 0.00000 0.00000 -0.00008 -0.00008 2.77476 R8 2.06867 -0.00004 0.00000 -0.00018 -0.00018 2.06849 R9 2.06867 -0.00004 0.00000 -0.00018 -0.00018 2.06849 A1 2.14744 0.00000 0.00000 0.00007 0.00007 2.14751 A2 2.16123 -0.00001 0.00000 -0.00023 -0.00023 2.16099 A3 1.97452 0.00001 0.00000 0.00017 0.00017 1.97469 A4 2.14744 0.00000 0.00000 0.00007 0.00007 2.14751 A5 2.16123 -0.00001 0.00000 -0.00023 -0.00023 2.16099 A6 1.97452 0.00001 0.00000 0.00017 0.00017 1.97469 A7 2.18688 -0.00002 0.00000 -0.00012 -0.00012 2.18676 A8 2.10139 -0.00002 0.00000 -0.00023 -0.00023 2.10116 A9 1.99492 0.00004 0.00000 0.00036 0.00036 1.99527 A10 2.18688 -0.00002 0.00000 -0.00012 -0.00012 2.18676 A11 2.10139 -0.00002 0.00000 -0.00023 -0.00023 2.10116 A12 1.99491 0.00004 0.00000 0.00036 0.00036 1.99527 D1 -3.14148 -0.00001 0.00000 -0.00010 -0.00010 -3.14158 D2 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D3 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D4 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D5 -3.14136 -0.00001 0.00000 -0.00022 -0.00022 -3.14158 D6 0.00014 -0.00001 0.00000 -0.00016 -0.00016 -0.00002 D7 -0.00014 0.00001 0.00000 0.00013 0.00013 -0.00001 D8 3.14135 0.00001 0.00000 0.00020 0.00020 3.14155 D9 -0.00051 0.00000 0.00000 -0.00040 -0.00040 -0.00091 D10 3.14113 0.00000 0.00000 -0.00042 -0.00042 3.14071 D11 3.14118 0.00000 0.00000 -0.00047 -0.00047 3.14071 D12 -0.00036 0.00000 0.00000 -0.00048 -0.00048 -0.00085 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.279049D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0806 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0806 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.0393 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.8292 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1315 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0393 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.8291 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1316 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2991 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4007 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3002 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2992 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4007 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3002 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.9934 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0038 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.0035 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.9936 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.9864 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0079 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.008 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 179.9862 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.029 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9737 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9765 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C4H6|LO915|13-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butadi ene||0,1|C,-2.7046326217,0.6475628402,0.7057285829|C,-1.1988640138,3.2 554899761,0.7045626849|C,-2.5283258081,3.1322117785,0.7041630579|C,-3. 2625442917,1.860575436,0.7050000424|H,-3.2814406271,-0.2662270792,0.70 6228445|H,-0.695856944,4.2118918126,0.7041290163|H,-3.167101777,4.0212 120429,0.7032318984|H,-4.351824563,1.9693218895,0.7049460939|H,-1.6376 579344,0.4760949336,0.7057211107|H,-0.5169218393,2.4171643797,0.705685 9977||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469143|RMSD=3.152e-010| RMSF=8.318e-005|ZeroPoint=0.0784203|Thermal=0.0825364|Dipole=-0.024807 1,0.0143233,0.0000611|DipoleDeriv=-0.3677216,-0.0171026,0.0000194,-0.0 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your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:08:01 2018.