Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6580. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\reactant\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75058 0.24714 -0.12443 C 1.01971 -0.77268 0.59168 H -1.27548 0.34708 0.85608 H 1.74837 -1.47716 1.06038 N 0.04348 -0.87073 -0.407 H -0.4057 -1.77023 -0.57752 C 1.51495 0.65452 0.78265 H 1.50726 0.92601 1.84327 H 2.53622 0.76382 0.40149 H 0.88792 1.37891 0.2462 C -1.24266 1.3387 -1.06518 H -2.33464 1.31295 -1.1498 H -0.94409 2.32623 -0.69872 H -0.83475 1.21889 -2.07757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1167 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5227 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1167 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5227 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0198 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.098 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.098 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.0179 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 109.0517 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 129.1229 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 135.2555 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 109.0532 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 112.4511 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 101.28 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 119.224 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 119.222 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 110.5873 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 110.6741 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 111.7982 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.5933 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.7993 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.25 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 110.6699 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 110.5898 calculate D2E/DX2 analytically ! ! A18 A(1,11,14) 111.7991 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 108.595 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.2471 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.8013 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) -61.1409 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 71.8591 calculate D2E/DX2 analytically ! ! D3 D(11,1,5,2) 130.3342 calculate D2E/DX2 analytically ! ! D4 D(11,1,5,6) -96.6659 calculate D2E/DX2 analytically ! ! D5 D(3,1,11,12) -54.4788 calculate D2E/DX2 analytically ! ! D6 D(3,1,11,13) 65.9056 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,14) -173.9633 calculate D2E/DX2 analytically ! ! D8 D(5,1,11,12) 115.1296 calculate D2E/DX2 analytically ! ! D9 D(5,1,11,13) -124.4859 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,14) -4.3548 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) 160.3655 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) 27.3644 calculate D2E/DX2 analytically ! ! D13 D(7,2,5,1) -42.9 calculate D2E/DX2 analytically ! ! D14 D(7,2,5,6) -175.9011 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,8) -65.9656 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,9) 54.4179 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,10) 173.9081 calculate D2E/DX2 analytically ! ! D18 D(5,2,7,8) 131.1422 calculate D2E/DX2 analytically ! ! D19 D(5,2,7,9) -108.4744 calculate D2E/DX2 analytically ! ! D20 D(5,2,7,10) 11.0159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750576 0.247141 -0.124433 2 6 0 1.019712 -0.772679 0.591677 3 1 0 -1.275484 0.347078 0.856079 4 1 0 1.748370 -1.477160 1.060381 5 7 0 0.043482 -0.870725 -0.407003 6 1 0 -0.405697 -1.770226 -0.577521 7 6 0 1.514947 0.654522 0.782653 8 1 0 1.507263 0.926013 1.843274 9 1 0 2.536222 0.763816 0.401490 10 1 0 0.887917 1.378911 0.246204 11 6 0 -1.242661 1.338695 -1.065178 12 1 0 -2.334644 1.312946 -1.149804 13 1 0 -0.944086 2.326233 -0.698722 14 1 0 -0.834752 1.218885 -2.077569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164894 0.000000 3 H 1.116656 2.567429 0.000000 4 H 3.259099 1.116655 3.537411 0.000000 5 N 1.400000 1.400000 2.195016 2.329725 0.000000 6 H 2.096187 2.096167 2.700873 2.721877 1.019774 7 C 2.474137 1.522706 2.808277 2.162334 2.430405 8 H 3.070924 2.165584 3.008887 2.538955 3.230274 9 H 3.368470 2.167208 3.861273 2.465121 3.088550 10 H 2.025570 2.183131 2.473243 3.091990 2.490103 11 C 1.522708 3.510186 2.162317 4.625290 2.639867 12 H 2.167164 4.316746 2.465418 5.416698 3.312953 13 H 2.165612 3.889073 2.538560 4.980919 3.358710 14 H 2.183143 3.811856 3.092020 4.877285 2.815770 6 7 8 9 10 6 H 0.000000 7 C 3.379105 0.000000 8 H 4.097483 1.094844 0.000000 9 H 4.004338 1.095552 1.778710 0.000000 10 H 3.502717 1.098036 1.771818 1.766173 0.000000 11 C 3.256333 3.389243 4.023864 4.094088 2.502140 12 H 3.681615 4.357437 4.885538 5.141342 3.512562 13 H 4.133464 3.322036 3.798877 3.970410 2.268598 14 H 3.371797 3.744390 4.576442 4.209072 2.897088 11 12 13 14 11 C 0.000000 12 H 1.095560 0.000000 13 H 1.094837 1.778730 0.000000 14 H 1.098034 1.766146 1.771833 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729932 -0.248145 0.396104 2 6 0 1.399044 -0.452492 0.060739 3 1 0 -0.696824 -0.111136 1.503828 4 1 0 2.472414 -0.760145 0.072747 5 7 0 0.188252 -1.080073 -0.255688 6 1 0 0.108286 -2.090936 -0.147508 7 6 0 1.317697 1.063145 -0.061161 8 1 0 1.725183 1.543805 0.834163 9 1 0 1.882544 1.411958 -0.932659 10 1 0 0.282369 1.407250 -0.185140 11 6 0 -2.002650 0.388510 -0.145652 12 1 0 -2.883705 -0.009015 0.370068 13 1 0 -1.978359 1.474478 -0.008713 14 1 0 -2.134624 0.188149 -1.217154 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8507568 3.6558371 2.8397180 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.379372352416 -0.468926258161 0.748528053015 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 2.643809585447 -0.855086559600 0.114780242795 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 H3 Shell 3 S 6 bf 9 - 9 -1.316806632290 -0.210017276748 2.841823062203 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 H4 Shell 4 S 6 bf 10 - 10 4.672186131464 -1.436465758898 0.137471943942 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 N5 Shell 5 SP 6 bf 11 - 14 0.355745164779 -2.041042869714 -0.483179571744 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.204631611411 -3.951295475922 -0.278749178999 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 C7 Shell 7 SP 6 bf 16 - 19 2.490085815312 2.009052079862 -0.115576744930 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 H8 Shell 8 S 6 bf 20 - 20 3.260123995115 2.917368184827 1.576339885033 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 3.557492817335 2.668214859492 -1.762470767458 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 0.533600593026 2.659317421769 -0.349864018873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -3.784459825818 0.734178120037 -0.275242796889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -5.449412848180 -0.017035700496 0.699328095446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.738555958153 2.786359965176 -0.016465994017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -4.033855198336 0.355549575972 -2.300088549020 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4169034716 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.110945575521 A.U. after 17 cycles NFock= 16 Conv=0.12D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.52D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.37D-03 Max=3.07D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=9.26D-04 Max=7.73D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.96D-04 Max=1.96D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.18D-05 Max=2.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=5.84D-06 Max=3.46D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=9.31D-07 Max=5.28D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 37 RMS=1.65D-07 Max=1.06D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 10 RMS=2.75D-08 Max=2.04D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=1.96D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16838 -0.94788 -0.93178 -0.76549 -0.72471 Alpha occ. eigenvalues -- -0.63615 -0.58562 -0.52715 -0.50521 -0.48199 Alpha occ. eigenvalues -- -0.47531 -0.46145 -0.44400 -0.37856 -0.25534 Alpha virt. eigenvalues -- 0.00069 0.11280 0.15897 0.18550 0.19645 Alpha virt. eigenvalues -- 0.20286 0.22238 0.22738 0.22973 0.23239 Alpha virt. eigenvalues -- 0.24093 0.24759 0.25890 0.26656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16838 -0.94788 -0.93178 -0.76549 -0.72471 1 1 C 1S 0.30110 0.14115 0.34455 -0.36620 0.27465 2 1PX 0.15783 -0.07491 -0.18318 -0.13005 0.11257 3 1PY -0.10964 0.14422 0.03698 0.11259 0.06019 4 1PZ -0.07528 0.00405 -0.04607 -0.01159 0.08437 5 2 C 1S 0.34313 0.22722 -0.27882 0.42466 0.30084 6 1PX -0.20123 0.07248 -0.03033 0.12004 -0.08986 7 1PY -0.06201 0.24203 -0.06249 -0.18451 -0.02496 8 1PZ -0.03327 -0.00284 0.02851 -0.07403 0.02058 9 3 H 1S 0.09731 0.08219 0.13553 -0.17199 0.18133 10 4 H 1S 0.07873 0.10874 -0.13132 0.28877 0.10462 11 5 N 1S 0.74140 -0.27810 0.02175 0.00484 -0.18517 12 1PX 0.04487 0.01720 -0.18592 0.40945 0.12973 13 1PY 0.05973 0.17984 -0.00987 -0.14555 0.50724 14 1PZ 0.13058 -0.01992 0.01706 -0.10582 0.13609 15 6 H 1S 0.25561 -0.18688 0.02572 0.06386 -0.38330 16 7 C 1S 0.14932 0.56710 -0.29292 -0.15615 -0.27599 17 1PX -0.03718 0.00027 -0.04439 0.07662 -0.07676 18 1PY -0.07610 -0.02647 0.05467 -0.16158 -0.25607 19 1PZ 0.00229 0.00537 -0.00042 -0.01367 0.02910 20 8 H 1S 0.04917 0.25680 -0.13147 -0.10137 -0.19933 21 9 H 1S 0.04910 0.25366 -0.13769 -0.07130 -0.21453 22 10 H 1S 0.08687 0.26725 -0.07109 -0.14453 -0.11350 23 11 C 1S 0.06347 0.30319 0.58899 0.27006 -0.08636 24 1PX 0.04355 0.02641 0.02912 -0.16939 0.10458 25 1PY -0.02236 0.01540 -0.02724 0.08441 -0.02775 26 1PZ 0.00316 0.01421 0.02255 -0.05898 0.06454 27 12 H 1S 0.02046 0.12975 0.27076 0.16852 -0.06401 28 13 H 1S 0.02386 0.15411 0.25887 0.16203 -0.05194 29 14 H 1S 0.03133 0.12888 0.26032 0.15849 -0.08128 6 7 8 9 10 O O O O O Eigenvalues -- -0.63615 -0.58562 -0.52715 -0.50521 -0.48199 1 1 C 1S 0.27383 0.01464 -0.13573 0.01907 -0.05961 2 1PX -0.16143 -0.07277 0.25713 0.00363 0.27500 3 1PY -0.04280 0.25622 -0.20098 0.19808 -0.11056 4 1PZ 0.27734 0.41408 0.14563 -0.15108 0.14107 5 2 C 1S 0.15736 -0.07805 0.00552 0.03991 -0.01752 6 1PX 0.42008 -0.29869 -0.09265 0.11920 0.08025 7 1PY -0.01852 -0.20024 0.04698 0.01433 0.18853 8 1PZ 0.14792 -0.01699 0.30091 0.11430 0.02100 9 3 H 1S 0.29488 0.28498 0.01523 -0.06704 0.06328 10 4 H 1S 0.33516 -0.19383 -0.06634 0.10070 0.00294 11 5 N 1S -0.11678 -0.05125 -0.05730 -0.00756 -0.00690 12 1PX -0.16186 0.44962 -0.03863 -0.07311 -0.20576 13 1PY -0.34808 -0.17272 0.01606 -0.10815 -0.02796 14 1PZ 0.12525 0.05596 0.35060 -0.08692 0.13628 15 6 H 1S 0.22415 0.07758 -0.02147 0.09502 0.04359 16 7 C 1S -0.03312 0.03784 0.01958 -0.03325 -0.00754 17 1PX 0.19296 -0.20113 0.04500 -0.26128 0.04887 18 1PY -0.05793 0.19096 0.01893 -0.02743 -0.18914 19 1PZ 0.08970 0.01283 0.49607 0.32165 -0.33923 20 8 H 1S 0.06277 0.03429 0.31240 0.09414 -0.26089 21 9 H 1S -0.00461 -0.01609 -0.24773 -0.30646 0.17110 22 10 H 1S -0.14037 0.18357 -0.07597 0.16692 -0.03664 23 11 C 1S -0.07178 -0.02717 0.02677 -0.00677 -0.01227 24 1PX 0.09989 0.00897 -0.38142 0.41571 -0.15458 25 1PY -0.11755 0.15503 0.08917 0.35091 0.55751 26 1PZ 0.19504 0.25824 -0.09201 -0.19081 0.08449 27 12 H 1S 0.00184 0.02746 0.17556 -0.40221 -0.03573 28 13 H 1S -0.09234 0.11594 0.05925 0.24346 0.40765 29 14 H 1S -0.14706 -0.19936 0.09432 0.04997 -0.12989 11 12 13 14 15 O O O O O Eigenvalues -- -0.47531 -0.46145 -0.44400 -0.37856 -0.25534 1 1 C 1S 0.06609 0.01229 0.03190 -0.03748 0.01177 2 1PX 0.10671 -0.08716 -0.07309 -0.22957 0.38198 3 1PY -0.06869 0.06496 0.09754 -0.05865 0.65408 4 1PZ 0.03483 -0.17915 0.19515 -0.30541 -0.12676 5 2 C 1S -0.03805 -0.05261 -0.01644 0.09364 -0.01983 6 1PX 0.09193 -0.02783 -0.25476 -0.20703 0.00937 7 1PY -0.48114 -0.04309 0.27886 0.00504 0.01454 8 1PZ 0.08010 -0.08486 -0.03973 0.34691 0.53987 9 3 H 1S 0.04968 -0.11711 0.16365 -0.32394 0.01545 10 4 H 1S 0.17047 -0.03601 -0.28027 -0.11687 0.01525 11 5 N 1S -0.03859 0.15197 -0.02276 -0.15936 0.05696 12 1PX 0.08487 0.00660 0.17429 0.08914 -0.04305 13 1PY 0.13406 0.19384 -0.11549 -0.11868 -0.00521 14 1PZ 0.24037 -0.21222 -0.00722 0.57728 -0.15744 15 6 H 1S -0.13709 -0.12743 0.08563 0.07616 0.08050 16 7 C 1S -0.05533 -0.03153 0.02861 0.03685 -0.05827 17 1PX 0.22916 0.44347 0.41437 0.02018 0.10921 18 1PY 0.48154 0.10669 -0.28097 -0.08228 0.02016 19 1PZ -0.15781 0.23570 0.02087 -0.11819 -0.07794 20 8 H 1S 0.09717 0.28998 0.05026 -0.09158 -0.06940 21 9 H 1S 0.27261 0.03920 0.10017 0.09177 0.11325 22 10 H 1S -0.04681 -0.29326 -0.33116 -0.01393 -0.02894 23 11 C 1S 0.00354 0.02745 0.01241 0.07937 -0.00826 24 1PX 0.10452 0.11649 0.18855 0.25447 -0.07330 25 1PY 0.12319 0.20629 0.00855 -0.06842 -0.08583 26 1PZ -0.29888 0.40543 -0.33946 0.19194 0.01772 27 12 H 1S -0.20050 0.03125 -0.23982 -0.03228 0.11701 28 13 H 1S 0.06675 0.20193 -0.02854 0.01756 -0.11794 29 14 H 1S 0.19321 -0.32727 0.24721 -0.13667 0.00599 16 17 18 19 20 V V V V V Eigenvalues -- 0.00069 0.11280 0.15897 0.18550 0.19645 1 1 C 1S -0.09079 -0.23378 -0.04336 -0.05563 0.40688 2 1PX -0.35574 -0.12343 0.00550 0.54631 -0.09222 3 1PY -0.35841 0.17632 -0.03507 -0.36561 -0.12242 4 1PZ 0.16875 0.21396 0.05553 0.12408 -0.31271 5 2 C 1S 0.10067 -0.29786 0.22711 -0.13666 -0.28869 6 1PX -0.10613 0.30950 -0.10794 0.15325 0.20381 7 1PY -0.01175 0.28959 0.60344 0.00853 0.18075 8 1PZ 0.63701 0.02911 -0.02308 0.07891 0.11175 9 3 H 1S 0.08480 -0.02054 -0.02418 -0.09566 -0.00359 10 4 H 1S -0.03125 0.13138 0.13685 -0.03798 0.09412 11 5 N 1S 0.15159 0.47422 -0.05565 -0.08606 -0.02556 12 1PX -0.02395 0.14101 0.05893 0.30592 0.55203 13 1PY 0.06991 0.00457 0.13148 -0.02430 0.02099 14 1PZ -0.42152 0.31231 -0.00232 -0.17750 -0.04076 15 6 H 1S -0.18627 -0.43192 0.23710 0.06152 0.09325 16 7 C 1S 0.02297 0.02172 -0.22690 0.02852 0.02063 17 1PX -0.06371 -0.00660 -0.03621 0.02262 0.09369 18 1PY 0.02490 0.00597 0.62547 -0.06674 -0.03073 19 1PZ -0.04761 -0.00057 -0.05030 0.03119 0.05287 20 8 H 1S -0.08268 -0.05854 -0.06341 -0.04160 -0.10661 21 9 H 1S 0.07245 -0.05021 -0.05590 0.01410 -0.02317 22 10 H 1S 0.01982 0.03796 -0.08587 0.03474 0.10427 23 11 C 1S -0.01630 0.07243 0.03014 0.14870 -0.12412 24 1PX -0.01003 0.11657 0.05018 0.44910 -0.29461 25 1PY 0.03483 -0.05912 -0.02801 -0.25594 0.09915 26 1PZ -0.02009 0.05005 0.02873 0.15832 -0.20618 27 12 H 1S -0.07981 -0.02958 -0.01320 0.09784 0.00471 28 13 H 1S 0.05945 -0.04432 0.00892 0.13365 0.04911 29 14 H 1S 0.01142 0.04290 0.01186 0.04190 -0.15931 21 22 23 24 25 V V V V V Eigenvalues -- 0.20286 0.22238 0.22738 0.22973 0.23239 1 1 C 1S -0.06432 0.01395 0.14510 -0.16119 0.04009 2 1PX -0.03197 -0.00333 -0.02491 -0.05010 -0.02878 3 1PY -0.00007 0.01971 0.02468 0.04025 -0.07256 4 1PZ 0.07913 0.02083 0.15679 0.04422 0.05470 5 2 C 1S -0.41161 0.04468 -0.03226 -0.03879 -0.03238 6 1PX -0.42117 -0.00077 0.11160 -0.17872 -0.07544 7 1PY 0.00204 -0.01416 -0.03867 -0.06364 -0.01387 8 1PZ 0.01793 -0.08702 0.02856 -0.02917 0.01391 9 3 H 1S -0.03667 -0.03870 -0.28295 0.08081 -0.07701 10 4 H 1S 0.67781 -0.03179 -0.07945 0.13760 0.07147 11 5 N 1S -0.05696 0.00079 -0.01724 -0.01846 -0.02082 12 1PX -0.01923 -0.04435 0.05428 -0.14042 0.00267 13 1PY 0.15010 -0.03380 0.16316 0.09618 0.00859 14 1PZ -0.01320 0.01399 -0.01658 0.02505 -0.03320 15 6 H 1S 0.18393 -0.03368 0.16832 0.08457 0.01775 16 7 C 1S 0.04151 -0.00556 0.03747 0.10936 0.08658 17 1PX -0.15122 -0.07136 0.10806 0.52541 0.21681 18 1PY -0.18966 0.06240 -0.02720 0.03412 0.03055 19 1PZ 0.02797 0.63868 -0.01335 0.07439 0.00613 20 8 H 1S 0.08657 -0.52402 -0.04253 -0.33894 -0.15120 21 9 H 1S 0.13678 0.53574 -0.08612 -0.29592 -0.16933 22 10 H 1S -0.15968 -0.01232 0.10786 0.45837 0.16746 23 11 C 1S 0.02721 0.00120 -0.01506 -0.03929 -0.02726 24 1PX 0.01892 -0.00975 -0.25150 -0.01383 0.27189 25 1PY -0.01040 0.02462 0.03919 -0.25895 0.53007 26 1PZ 0.05237 0.02687 0.49974 -0.07937 0.00975 27 12 H 1S -0.04196 -0.01187 -0.42421 -0.04905 0.42157 28 13 H 1S -0.00806 -0.02987 -0.09303 0.26457 -0.52551 29 14 H 1S 0.04131 0.03302 0.50425 -0.11080 0.15666 26 27 28 29 V V V V Eigenvalues -- 0.24093 0.24759 0.25890 0.26656 1 1 C 1S -0.35254 -0.20891 0.02098 -0.04212 2 1PX -0.15987 0.11513 0.07078 0.11267 3 1PY 0.00513 -0.12246 0.01540 -0.08879 4 1PZ -0.07725 -0.49958 0.09248 0.03214 5 2 C 1S -0.08241 -0.01106 -0.02661 0.02305 6 1PX 0.30235 -0.09956 0.05199 -0.06024 7 1PY -0.06427 0.03648 -0.11567 0.05994 8 1PZ 0.05086 -0.01789 0.01543 -0.01311 9 3 H 1S 0.33930 0.58721 -0.07160 0.01049 10 4 H 1S -0.18730 0.08974 -0.03343 0.02893 11 5 N 1S 0.00667 -0.03325 -0.00780 -0.01639 12 1PX 0.04233 0.06664 -0.01209 -0.00655 13 1PY 0.54248 -0.22736 0.07004 -0.07119 14 1PZ 0.10639 0.00560 -0.02265 -0.03365 15 6 H 1S 0.47607 -0.17988 0.06162 -0.04766 16 7 C 1S -0.02891 0.10405 0.50796 -0.33169 17 1PX -0.06114 0.01819 -0.07912 0.11652 18 1PY -0.11238 0.07692 0.15444 -0.10191 19 1PZ 0.03837 -0.00029 -0.02067 0.01571 20 8 H 1S 0.04194 -0.09860 -0.29587 0.16554 21 9 H 1S 0.10220 -0.08818 -0.29449 0.15886 22 10 H 1S 0.02311 -0.07392 -0.41120 0.35092 23 11 C 1S 0.05673 0.04019 0.36685 0.52541 24 1PX 0.08994 -0.03997 -0.08352 -0.12382 25 1PY 0.04234 0.04748 0.01769 0.07442 26 1PZ -0.01311 0.29389 -0.10020 -0.03628 27 12 H 1S 0.04016 -0.17036 -0.21828 -0.33408 28 13 H 1S -0.08552 -0.10110 -0.18669 -0.36676 29 14 H 1S -0.03655 0.23069 -0.29454 -0.32339 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08691 2 1PX -0.05474 0.97942 3 1PY 0.02866 0.21469 1.31908 4 1PZ 0.11336 0.06961 -0.05930 1.01622 5 2 C 1S 0.00401 0.03306 0.02376 -0.01835 1.12876 6 1PX -0.00650 -0.04559 -0.07271 0.00204 0.10932 7 1PY 0.01176 0.04536 0.01165 -0.01243 -0.01661 8 1PZ 0.05768 0.41607 0.52848 -0.19372 0.01809 9 3 H 1S 0.59515 0.12740 0.13771 0.75348 -0.02563 10 4 H 1S 0.04585 0.04230 -0.02923 -0.02854 0.60536 11 5 N 1S 0.23878 0.32190 -0.14327 -0.25393 0.18883 12 1PX -0.35332 -0.22667 0.32194 0.28631 0.45343 13 1PY 0.28823 0.33940 -0.04416 -0.25569 0.17092 14 1PZ 0.17163 0.00618 -0.56379 0.06395 0.20453 15 6 H 1S -0.02875 -0.06671 0.03275 0.06000 -0.00389 16 7 C 1S -0.02219 -0.01309 -0.02783 0.00361 0.22213 17 1PX -0.01072 -0.03243 0.00844 0.02004 0.01002 18 1PY 0.00727 0.01913 0.00097 -0.01601 -0.48429 19 1PZ -0.01057 -0.03288 -0.02835 0.02158 0.04689 20 8 H 1S -0.01006 -0.04883 -0.05756 0.02368 -0.00173 21 9 H 1S 0.01202 0.04759 0.06738 -0.01508 -0.01149 22 10 H 1S 0.04797 0.05989 0.08491 -0.04049 0.01445 23 11 C 1S 0.23408 -0.34536 0.13440 -0.18926 0.02377 24 1PX 0.43596 -0.44338 0.23473 -0.30265 0.03328 25 1PY -0.21707 0.29776 -0.00029 0.14135 -0.03068 26 1PZ 0.15693 -0.24174 0.08609 -0.03375 0.01315 27 12 H 1S -0.01584 -0.01627 0.01679 0.01595 0.00318 28 13 H 1S -0.00564 -0.00979 -0.00643 0.00513 -0.01037 29 14 H 1S 0.02297 0.01908 -0.00048 -0.00682 0.00079 6 7 8 9 10 6 1PX 0.96228 7 1PY -0.07690 0.98149 8 1PZ 0.00523 -0.00645 1.12211 9 3 H 1S 0.02620 0.01426 -0.08547 0.84420 10 4 H 1S 0.70155 -0.30751 0.02824 0.01808 0.83372 11 5 N 1S -0.30228 -0.19379 -0.20340 -0.00591 -0.01015 12 1PX -0.48846 -0.37434 -0.16675 0.01560 -0.06175 13 1PY -0.22423 -0.03227 -0.16667 -0.01290 0.00681 14 1PZ -0.28065 -0.15673 0.55130 -0.04979 -0.06030 15 6 H 1S 0.03652 0.04173 0.16721 0.03096 -0.00897 16 7 C 1S -0.05054 0.41872 -0.06845 -0.01179 -0.01338 17 1PX 0.06938 0.05016 0.07920 0.01315 -0.00440 18 1PY 0.08775 -0.71197 0.04131 -0.00182 0.03283 19 1PZ -0.01590 0.06514 0.15385 0.01584 -0.00528 20 8 H 1S 0.00456 0.00622 0.03445 0.01453 0.00598 21 9 H 1S 0.01386 0.00437 -0.00861 -0.00129 0.00427 22 10 H 1S -0.00413 -0.01336 -0.02381 0.00642 0.05465 23 11 C 1S -0.02980 -0.01713 0.01890 -0.01371 -0.00996 24 1PX -0.04146 -0.03349 -0.00437 -0.02831 -0.01426 25 1PY 0.03690 0.02004 -0.05264 0.00535 0.00887 26 1PZ -0.01532 -0.00489 0.02845 -0.01112 -0.00312 27 12 H 1S -0.00375 0.00744 0.08316 0.00781 0.00527 28 13 H 1S 0.01701 0.00452 -0.07313 -0.00707 0.00522 29 14 H 1S -0.00344 -0.00291 -0.01029 0.05872 -0.00239 11 12 13 14 15 11 5 N 1S 1.47037 12 1PX -0.04091 1.09263 13 1PY -0.01091 -0.02458 1.12241 14 1PZ -0.20636 0.04461 -0.05866 1.35247 15 6 H 1S 0.51962 -0.06164 -0.77601 0.05191 0.74844 16 7 C 1S -0.02883 0.00529 -0.03051 0.02499 0.04848 17 1PX 0.04988 0.01068 0.01846 -0.02736 -0.02902 18 1PY 0.02891 0.01283 0.01374 0.00981 -0.08601 19 1PZ 0.02183 0.00289 0.00728 -0.05356 -0.01623 20 8 H 1S 0.04503 0.03487 0.02616 -0.04450 -0.03960 21 9 H 1S 0.00785 0.01917 0.00266 0.06123 0.00594 22 10 H 1S -0.03095 -0.02457 -0.01349 0.00220 0.03083 23 11 C 1S -0.01629 0.01880 -0.00887 0.02362 0.01513 24 1PX -0.04460 0.02712 -0.02664 0.03475 0.04107 25 1PY 0.02136 -0.01777 0.00291 0.02815 -0.01285 26 1PZ 0.01613 -0.00085 0.00600 0.00568 -0.00441 27 12 H 1S 0.03800 -0.02198 0.03383 -0.03715 -0.01565 28 13 H 1S 0.01381 -0.02606 0.00383 0.06488 -0.00669 29 14 H 1S -0.01866 0.01610 -0.01271 -0.01229 0.01397 16 17 18 19 20 16 7 C 1S 1.08791 17 1PX -0.01681 1.19738 18 1PY 0.04623 -0.00271 1.01450 19 1PZ -0.00243 -0.00159 0.01569 1.14968 20 8 H 1S 0.50816 0.31159 0.35005 0.69451 0.84910 21 9 H 1S 0.49756 0.46114 0.23814 -0.67046 0.02110 22 10 H 1S 0.49523 -0.79327 0.23744 -0.09243 0.03120 23 11 C 1S -0.00911 0.02342 -0.01148 0.00246 0.00221 24 1PX -0.00595 0.02220 -0.01586 0.00428 0.00700 25 1PY -0.01422 0.01770 -0.00175 0.00329 0.00246 26 1PZ 0.00125 0.00280 -0.00316 -0.00108 -0.00209 27 12 H 1S 0.00396 -0.01636 0.00882 -0.00896 -0.01174 28 13 H 1S -0.00351 0.00479 -0.00383 0.00649 0.00816 29 14 H 1S -0.00199 0.00346 -0.00179 0.00103 0.00188 21 22 23 24 25 21 9 H 1S 0.85760 22 10 H 1S 0.02721 0.81013 23 11 C 1S 0.00388 0.00925 1.07469 24 1PX 0.00301 0.02023 -0.03737 1.05099 25 1PY -0.00634 0.01147 0.02256 0.04835 1.11798 26 1PZ 0.00344 0.00012 -0.01198 -0.03610 0.02215 27 12 H 1S 0.00878 0.00487 0.50356 -0.66114 -0.31867 28 13 H 1S -0.01053 0.02611 0.51032 0.05082 0.83056 29 14 H 1S 0.00049 0.00351 0.49566 -0.08228 -0.16605 26 27 28 29 26 1PZ 1.14240 27 12 H 1S 0.41770 0.86222 28 13 H 1S 0.12509 0.01507 0.86296 29 14 H 1S -0.83324 0.02396 0.01964 0.86195 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08691 2 1PX 0.00000 0.97942 3 1PY 0.00000 0.00000 1.31908 4 1PZ 0.00000 0.00000 0.00000 1.01622 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12876 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96228 7 1PY 0.00000 0.98149 8 1PZ 0.00000 0.00000 1.12211 9 3 H 1S 0.00000 0.00000 0.00000 0.84420 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83372 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.47037 12 1PX 0.00000 1.09263 13 1PY 0.00000 0.00000 1.12241 14 1PZ 0.00000 0.00000 0.00000 1.35247 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.74844 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08791 17 1PX 0.00000 1.19738 18 1PY 0.00000 0.00000 1.01450 19 1PZ 0.00000 0.00000 0.00000 1.14968 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84910 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85760 22 10 H 1S 0.00000 0.81013 23 11 C 1S 0.00000 0.00000 1.07469 24 1PX 0.00000 0.00000 0.00000 1.05099 25 1PY 0.00000 0.00000 0.00000 0.00000 1.11798 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.14240 27 12 H 1S 0.00000 0.86222 28 13 H 1S 0.00000 0.00000 0.86296 29 14 H 1S 0.00000 0.00000 0.00000 0.86195 Gross orbital populations: 1 1 1 C 1S 1.08691 2 1PX 0.97942 3 1PY 1.31908 4 1PZ 1.01622 5 2 C 1S 1.12876 6 1PX 0.96228 7 1PY 0.98149 8 1PZ 1.12211 9 3 H 1S 0.84420 10 4 H 1S 0.83372 11 5 N 1S 1.47037 12 1PX 1.09263 13 1PY 1.12241 14 1PZ 1.35247 15 6 H 1S 0.74844 16 7 C 1S 1.08791 17 1PX 1.19738 18 1PY 1.01450 19 1PZ 1.14968 20 8 H 1S 0.84910 21 9 H 1S 0.85760 22 10 H 1S 0.81013 23 11 C 1S 1.07469 24 1PX 1.05099 25 1PY 1.11798 26 1PZ 1.14240 27 12 H 1S 0.86222 28 13 H 1S 0.86296 29 14 H 1S 0.86195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.401634 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194631 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844198 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833721 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.037889 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.748438 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449471 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849101 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.810128 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.386055 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862223 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.862956 0.000000 14 H 0.000000 0.861953 Mulliken charges: 1 1 C -0.401634 2 C -0.194631 3 H 0.155802 4 H 0.166279 5 N -0.037889 6 H 0.251562 7 C -0.449471 8 H 0.150899 9 H 0.142397 10 H 0.189872 11 C -0.386055 12 H 0.137777 13 H 0.137044 14 H 0.138047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.245832 2 C -0.028352 5 N 0.213673 7 C 0.033698 11 C 0.026813 APT charges: 1 1 C -0.401634 2 C -0.194631 3 H 0.155802 4 H 0.166279 5 N -0.037889 6 H 0.251562 7 C -0.449471 8 H 0.150899 9 H 0.142397 10 H 0.189872 11 C -0.386055 12 H 0.137777 13 H 0.137044 14 H 0.138047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.245832 2 C -0.028352 5 N 0.213673 7 C 0.033698 11 C 0.026813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8212 Y= -0.9504 Z= 0.0930 Tot= 1.2595 N-N= 1.174169034716D+02 E-N=-1.976182980015D+02 KE=-1.841554628891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168385 -1.023123 2 O -0.947876 -0.956500 3 O -0.931779 -0.968634 4 O -0.765488 -0.763300 5 O -0.724714 -0.708488 6 O -0.636153 -0.627415 7 O -0.585620 -0.557895 8 O -0.527147 -0.516999 9 O -0.505214 -0.521418 10 O -0.481994 -0.483254 11 O -0.475315 -0.458816 12 O -0.461450 -0.479078 13 O -0.444000 -0.457233 14 O -0.378559 -0.388867 15 O -0.255342 -0.296754 16 V 0.000686 -0.271938 17 V 0.112801 -0.222023 18 V 0.158974 -0.176652 19 V 0.185498 -0.145402 20 V 0.196450 -0.163235 21 V 0.202859 -0.230659 22 V 0.222379 -0.215321 23 V 0.227381 -0.219132 24 V 0.229726 -0.211616 25 V 0.232392 -0.214344 26 V 0.240932 -0.168755 27 V 0.247588 -0.199615 28 V 0.258896 -0.232733 29 V 0.266558 -0.226791 Total kinetic energy from orbitals=-1.841554628891D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.785 -3.281 23.945 -5.126 3.791 18.215 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057960613 0.009572016 -0.010175132 2 6 0.010271533 0.018990274 -0.029260988 3 1 0.021138399 0.000205269 -0.007013951 4 1 -0.027679299 -0.001762643 -0.012314283 5 7 0.020686916 0.005241376 0.059108689 6 1 0.006971805 0.005040411 -0.014968450 7 6 0.009577945 -0.016802275 0.008743900 8 1 -0.000958229 0.001412530 -0.000329710 9 1 0.001919445 -0.001061159 0.001341587 10 1 0.004386802 0.008137797 0.000480135 11 6 0.011991289 -0.028574969 0.001235448 12 1 -0.000376355 0.000021497 0.000918891 13 1 0.000000751 -0.000579132 0.001135262 14 1 0.000029610 0.000159009 0.001098600 ------------------------------------------------------------------- Cartesian Forces: Max 0.059108689 RMS 0.016940193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063001505 RMS 0.016804797 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03540 -0.00175 0.00027 0.00663 0.01204 Eigenvalues --- 0.02025 0.04136 0.04525 0.04596 0.04635 Eigenvalues --- 0.04674 0.07923 0.08250 0.09986 0.10731 Eigenvalues --- 0.11028 0.11319 0.11772 0.11947 0.12509 Eigenvalues --- 0.13966 0.18568 0.23057 0.24974 0.25621 Eigenvalues --- 0.25948 0.26018 0.26034 0.27468 0.27562 Eigenvalues --- 0.27767 0.36242 0.37513 0.40483 0.51364 Eigenvalues --- 0.88898 Eigenvectors required to have negative eigenvalues: D13 D11 A7 D2 D4 1 0.60941 0.40538 0.37421 0.32470 0.30694 D14 R5 A9 D17 D18 1 0.25269 -0.08509 -0.07443 0.07280 -0.07163 RFO step: Lambda0=1.673319713D-02 Lambda=-4.54282662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.12056986 RMS(Int)= 0.04284532 Iteration 2 RMS(Cart)= 0.08752061 RMS(Int)= 0.00320125 Iteration 3 RMS(Cart)= 0.00678643 RMS(Int)= 0.00094679 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00094670 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11017 -0.01608 0.00000 -0.05782 -0.05782 2.05235 R2 2.64562 -0.00363 0.00000 0.02265 0.02265 2.66826 R3 2.87750 -0.02724 0.00000 -0.07408 -0.07408 2.80343 R4 2.11017 -0.02212 0.00000 -0.05410 -0.05410 2.05607 R5 2.64562 -0.02346 0.00000 -0.04382 -0.04382 2.60180 R6 2.87750 -0.00165 0.00000 -0.02273 -0.02273 2.85477 R7 1.92709 -0.00501 0.00000 -0.00723 -0.00723 1.91986 R8 2.06896 0.00004 0.00000 0.00516 0.00516 2.07411 R9 2.07029 0.00122 0.00000 0.00644 0.00644 2.07674 R10 2.07499 0.00263 0.00000 -0.01219 -0.01219 2.06280 R11 2.07031 0.00030 0.00000 0.00710 0.00710 2.07741 R12 2.06894 -0.00014 0.00000 0.00600 0.00600 2.07495 R13 2.07498 -0.00102 0.00000 0.00089 0.00089 2.07588 A1 2.11216 0.00521 0.00000 0.01459 0.01376 2.12592 A2 1.90331 0.01817 0.00000 0.11390 0.11322 2.01653 A3 2.25362 -0.02332 0.00000 -0.11628 -0.11702 2.13660 A4 2.36065 -0.04494 0.00000 -0.14950 -0.14906 2.21160 A5 1.90334 -0.01397 0.00000 0.05186 0.05103 1.95437 A6 1.96264 0.06071 0.00000 0.07688 0.07651 2.03916 A7 1.76767 0.06300 0.00000 -0.07009 -0.07229 1.69538 A8 2.08085 -0.02540 0.00000 -0.03848 -0.03998 2.04087 A9 2.08082 -0.02222 0.00000 0.01229 0.00844 2.08926 A10 1.93011 -0.00086 0.00000 -0.00863 -0.00871 1.92141 A11 1.93163 -0.00374 0.00000 -0.01045 -0.01058 1.92104 A12 1.95125 0.01357 0.00000 0.03213 0.03209 1.98334 A13 1.89531 -0.00058 0.00000 -0.01030 -0.01048 1.88483 A14 1.88145 -0.00497 0.00000 -0.01044 -0.01042 1.87103 A15 1.87186 -0.00384 0.00000 0.00712 0.00703 1.87890 A16 1.93155 -0.00054 0.00000 -0.00261 -0.00261 1.92895 A17 1.93016 -0.00173 0.00000 0.01065 0.01061 1.94077 A18 1.95126 0.00039 0.00000 0.00972 0.00968 1.96094 A19 1.89534 0.00042 0.00000 -0.01274 -0.01273 1.88261 A20 1.87182 0.00081 0.00000 -0.00139 -0.00139 1.87042 A21 1.88149 0.00076 0.00000 -0.00468 -0.00476 1.87672 D1 -1.06711 0.00598 0.00000 0.08308 0.08084 -0.98627 D2 1.25418 0.01472 0.00000 0.00301 0.00395 1.25812 D3 2.27476 0.00332 0.00000 -0.01642 -0.01736 2.25740 D4 -1.68714 0.01206 0.00000 -0.09649 -0.09425 -1.78139 D5 -0.95083 -0.00034 0.00000 -0.02222 -0.02269 -0.97353 D6 1.15027 -0.00131 0.00000 -0.03291 -0.03343 1.11684 D7 -3.03623 -0.00126 0.00000 -0.02511 -0.02556 -3.06179 D8 2.00939 0.00148 0.00000 0.06206 0.06255 2.07194 D9 -2.17269 0.00051 0.00000 0.05137 0.05182 -2.12087 D10 -0.07601 0.00056 0.00000 0.05917 0.05968 -0.01633 D11 2.79891 -0.01105 0.00000 -0.34865 -0.34994 2.44896 D12 0.47760 -0.01788 0.00000 -0.23812 -0.23920 0.23840 D13 -0.74875 -0.00148 0.00000 -0.39485 -0.39377 -1.14252 D14 -3.07005 -0.00831 0.00000 -0.28433 -0.28303 2.93011 D15 -1.15132 -0.00244 0.00000 0.23442 0.23345 -0.91787 D16 0.94977 -0.00619 0.00000 0.20896 0.20811 1.15788 D17 3.03527 -0.00461 0.00000 0.23211 0.23126 -3.01666 D18 2.28886 0.00318 0.00000 0.31943 0.32024 2.60910 D19 -1.89324 -0.00057 0.00000 0.29397 0.29490 -1.59833 D20 0.19226 0.00102 0.00000 0.31712 0.31805 0.51032 Item Value Threshold Converged? Maximum Force 0.063002 0.000450 NO RMS Force 0.016805 0.000300 NO Maximum Displacement 0.665082 0.001800 NO RMS Displacement 0.190115 0.001200 NO Predicted change in Energy=-1.814642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861298 0.212401 -0.106202 2 6 0 0.903865 -0.628807 0.634761 3 1 0 -1.391765 0.183760 0.841062 4 1 0 1.396423 -1.424363 1.189985 5 7 0 0.082807 -0.775911 -0.460610 6 1 0 -0.279927 -1.694691 -0.698124 7 6 0 1.630159 0.688842 0.770573 8 1 0 1.787583 0.924999 1.830815 9 1 0 2.614870 0.628291 0.286432 10 1 0 1.095038 1.531171 0.328213 11 6 0 -1.286321 1.279351 -1.045230 12 1 0 -2.365520 1.211083 -1.243132 13 1 0 -1.081926 2.276087 -0.632465 14 1 0 -0.773979 1.211238 -2.014551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.091043 0.000000 3 H 1.086059 2.443920 0.000000 4 H 3.075127 1.088024 3.237561 0.000000 5 N 1.411985 1.376813 2.188534 2.206930 0.000000 6 H 2.079752 2.077031 2.670928 2.539327 1.015946 7 C 2.683857 1.510677 3.064654 2.167065 2.460814 8 H 3.358036 2.150771 3.411349 2.466409 3.324151 9 H 3.522907 2.151550 4.069196 2.552334 2.990184 10 H 2.398983 2.189982 2.874495 3.093326 2.639977 11 C 1.483509 3.355644 2.183927 4.416262 2.537792 12 H 2.133695 4.195301 2.519416 5.197869 3.248813 13 H 2.141128 3.740005 2.577813 4.812159 3.271212 14 H 2.155713 3.635902 3.097079 4.682530 2.664128 6 7 8 9 10 6 H 0.000000 7 C 3.389207 0.000000 8 H 4.187232 1.097573 0.000000 9 H 3.839981 1.098961 1.776952 0.000000 10 H 3.653777 1.091584 1.762066 1.768284 0.000000 11 C 3.158834 3.485928 4.224463 4.173307 2.760548 12 H 3.618045 4.504796 5.174868 5.242471 3.814058 13 H 4.051493 3.441405 4.015877 4.150410 2.493386 14 H 3.228234 3.716139 4.629295 4.137469 3.013988 11 12 13 14 11 C 0.000000 12 H 1.099316 0.000000 13 H 1.098014 1.776165 0.000000 14 H 1.098507 1.768641 1.771693 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810405 -0.270491 0.439386 2 6 0 1.248024 -0.499611 0.151573 3 1 0 -0.765520 -0.311176 1.523754 4 1 0 2.162868 -1.051162 0.358091 5 7 0 0.080114 -1.008558 -0.370512 6 1 0 -0.058199 -2.014336 -0.408291 7 6 0 1.513071 0.970162 -0.075714 8 1 0 2.095652 1.381592 0.758547 9 1 0 2.094665 1.110304 -0.997573 10 1 0 0.605382 1.570262 -0.162526 11 6 0 -1.941445 0.505881 -0.125231 12 1 0 -2.899193 0.124921 0.256981 13 1 0 -1.868859 1.567427 0.145853 14 1 0 -1.983061 0.446427 -1.221338 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9252564 3.5985856 2.8736205 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5012653857 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998778 -0.021614 0.005353 0.044113 Ang= -5.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.932691064397E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0050 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 -0.021036396 -0.004151096 -0.004876132 2 6 0.022832525 0.013018081 -0.010577479 3 1 0.009081187 0.003112292 0.002338556 4 1 -0.011204493 -0.002849441 -0.000274602 5 7 -0.009904437 -0.001342368 0.021817576 6 1 0.005846987 0.000719646 -0.011107634 7 6 0.000871400 -0.008637156 0.007041677 8 1 0.000070473 0.000867443 -0.000172276 9 1 0.000440166 -0.000071885 0.000167430 10 1 0.000036353 0.002876211 -0.001543164 11 6 0.003496451 -0.004944522 -0.002863011 12 1 -0.000510893 0.000649366 0.000094956 13 1 -0.000116169 0.000351565 0.000065608 14 1 0.000096845 0.000401864 -0.000111506 ------------------------------------------------------------------- Cartesian Forces: Max 0.022832525 RMS 0.007612750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018814219 RMS 0.004996225 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03759 -0.00083 0.00027 0.00863 0.01249 Eigenvalues --- 0.02007 0.04130 0.04524 0.04597 0.04635 Eigenvalues --- 0.04679 0.07898 0.08220 0.10005 0.10731 Eigenvalues --- 0.11028 0.11305 0.11768 0.11944 0.12511 Eigenvalues --- 0.13958 0.18644 0.23056 0.24975 0.25626 Eigenvalues --- 0.25948 0.26018 0.26033 0.27463 0.27559 Eigenvalues --- 0.27771 0.36275 0.37558 0.40499 0.51356 Eigenvalues --- 0.88827 Eigenvectors required to have negative eigenvalues: D13 D11 A7 D2 D4 1 0.59507 0.41121 0.39148 0.32564 0.30446 D14 R5 D18 A5 D19 1 0.24088 -0.09230 -0.08531 0.07335 -0.07280 RFO step: Lambda0=2.273034526D-03 Lambda=-1.24533780D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16867550 RMS(Int)= 0.04581275 Iteration 2 RMS(Cart)= 0.07785279 RMS(Int)= 0.00417583 Iteration 3 RMS(Cart)= 0.00436690 RMS(Int)= 0.00143098 Iteration 4 RMS(Cart)= 0.00001589 RMS(Int)= 0.00143092 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 -0.00248 0.00000 -0.00828 -0.00828 2.04407 R2 2.66826 0.00146 0.00000 -0.00036 -0.00036 2.66791 R3 2.80343 -0.00162 0.00000 -0.00769 -0.00769 2.79573 R4 2.05607 -0.00313 0.00000 -0.01510 -0.01510 2.04097 R5 2.60180 0.00407 0.00000 0.02416 0.02416 2.62596 R6 2.85477 -0.00316 0.00000 -0.03356 -0.03356 2.82121 R7 1.91986 -0.00014 0.00000 -0.00925 -0.00925 1.91061 R8 2.07411 0.00003 0.00000 0.00067 0.00067 2.07478 R9 2.07674 0.00032 0.00000 0.00313 0.00313 2.07987 R10 2.06280 0.00283 0.00000 0.01172 0.01172 2.07452 R11 2.07741 0.00044 0.00000 0.00333 0.00333 2.08074 R12 2.07495 0.00032 0.00000 0.00279 0.00279 2.07773 R13 2.07588 0.00012 0.00000 0.00063 0.00063 2.07650 A1 2.12592 0.00122 0.00000 0.00922 0.00522 2.13114 A2 2.01653 0.00650 0.00000 0.04268 0.03855 2.05507 A3 2.13660 -0.00748 0.00000 -0.03774 -0.04181 2.09479 A4 2.21160 -0.01510 0.00000 -0.07853 -0.08079 2.13080 A5 1.95437 -0.00165 0.00000 0.09555 0.09546 2.04984 A6 2.03916 0.01881 0.00000 0.01473 0.01369 2.05285 A7 1.69538 0.01673 0.00000 -0.07908 -0.07862 1.61676 A8 2.04087 -0.00397 0.00000 0.05013 0.05057 2.09144 A9 2.08926 -0.00402 0.00000 0.04153 0.04214 2.13140 A10 1.92141 0.00093 0.00000 0.02203 0.02200 1.94341 A11 1.92104 -0.00062 0.00000 0.01445 0.01427 1.93531 A12 1.98334 0.00184 0.00000 -0.03090 -0.03086 1.95247 A13 1.88483 -0.00044 0.00000 -0.00942 -0.00966 1.87517 A14 1.87103 -0.00095 0.00000 0.02217 0.02234 1.89336 A15 1.87890 -0.00090 0.00000 -0.01837 -0.01848 1.86042 A16 1.92895 0.00055 0.00000 -0.00382 -0.00382 1.92513 A17 1.94077 -0.00015 0.00000 0.00796 0.00794 1.94870 A18 1.96094 0.00044 0.00000 0.00747 0.00744 1.96838 A19 1.88261 -0.00053 0.00000 -0.01119 -0.01118 1.87143 A20 1.87042 -0.00009 0.00000 0.00032 0.00032 1.87074 A21 1.87672 -0.00028 0.00000 -0.00169 -0.00175 1.87497 D1 -0.98627 0.00334 0.00000 0.21388 0.21323 -0.77303 D2 1.25812 0.00859 0.00000 0.23510 0.23405 1.49218 D3 2.25740 0.00018 0.00000 0.03751 0.03855 2.29596 D4 -1.78139 0.00543 0.00000 0.05873 0.05937 -1.72202 D5 -0.97353 -0.00100 0.00000 -0.08924 -0.08974 -1.06327 D6 1.11684 -0.00140 0.00000 -0.10062 -0.10115 1.01569 D7 -3.06179 -0.00156 0.00000 -0.09199 -0.09247 3.12892 D8 2.07194 0.00174 0.00000 0.07536 0.07587 2.14781 D9 -2.12087 0.00134 0.00000 0.06398 0.06446 -2.05641 D10 -0.01633 0.00119 0.00000 0.07262 0.07314 0.05682 D11 2.44896 -0.00470 0.00000 -0.33981 -0.33730 2.11166 D12 0.23840 -0.01070 0.00000 -0.36495 -0.36227 -0.12387 D13 -1.14252 0.00149 0.00000 -0.22690 -0.22958 -1.37210 D14 2.93011 -0.00452 0.00000 -0.25204 -0.25454 2.67556 D15 -0.91787 0.00029 0.00000 -0.22736 -0.22559 -1.14346 D16 1.15788 -0.00006 0.00000 -0.21636 -0.21438 0.94349 D17 -3.01666 -0.00041 0.00000 -0.25074 -0.24871 3.01782 D18 2.60910 -0.00060 0.00000 -0.28281 -0.28489 2.32421 D19 -1.59833 -0.00095 0.00000 -0.27181 -0.27369 -1.87202 D20 0.51032 -0.00131 0.00000 -0.30619 -0.30801 0.20231 Item Value Threshold Converged? Maximum Force 0.018814 0.000450 NO RMS Force 0.004996 0.000300 NO Maximum Displacement 0.678720 0.001800 NO RMS Displacement 0.231575 0.001200 NO Predicted change in Energy=-8.748475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876009 0.174317 -0.096648 2 6 0 0.873969 -0.556754 0.615784 3 1 0 -1.266908 0.135838 0.911193 4 1 0 1.121762 -1.392565 1.253356 5 7 0 0.127865 -0.710640 -0.546380 6 1 0 -0.127734 -1.620930 -0.904527 7 6 0 1.700908 0.679080 0.748810 8 1 0 1.569033 1.144053 1.734637 9 1 0 2.771053 0.449477 0.632903 10 1 0 1.454201 1.421065 -0.021728 11 6 0 -1.361973 1.254462 -0.983138 12 1 0 -2.451115 1.173053 -1.122846 13 1 0 -1.161587 2.248691 -0.558602 14 1 0 -0.903455 1.224305 -1.981285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.025944 0.000000 3 H 1.081677 2.269429 0.000000 4 H 2.875537 1.080036 2.856367 0.000000 5 N 1.411797 1.389597 2.187792 2.166080 0.000000 6 H 2.106062 2.108845 2.771424 2.503966 1.011053 7 C 2.758638 1.492920 3.021491 2.209454 2.466435 8 H 3.205030 2.151206 3.120435 2.620327 3.274124 9 H 3.729479 2.147491 4.059672 2.549164 3.118176 10 H 2.643837 2.157512 3.150648 3.106906 2.564877 11 C 1.479439 3.291883 2.202009 4.263519 2.504396 12 H 2.128735 4.131737 2.572056 4.999417 3.245265 13 H 2.144292 3.659672 2.575954 4.664292 3.228077 14 H 2.157565 3.616100 3.111798 4.627355 2.620417 6 7 8 9 10 6 H 0.000000 7 C 3.371572 0.000000 8 H 4.182025 1.097928 0.000000 9 H 3.879850 1.100619 1.772317 0.000000 10 H 3.540562 1.097786 1.781780 1.762562 0.000000 11 C 3.130081 3.565381 3.998660 4.510154 2.980419 12 H 3.640344 4.581091 4.932305 5.556730 4.065152 13 H 4.020260 3.516658 3.733022 4.485813 2.795630 14 H 3.139509 3.812269 4.464046 4.575625 3.071989 11 12 13 14 11 C 0.000000 12 H 1.101079 0.000000 13 H 1.099489 1.771510 0.000000 14 H 1.098839 1.770536 1.772013 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825395 -0.270583 0.446031 2 6 0 1.174814 -0.491557 0.211973 3 1 0 -0.666721 -0.248346 1.515776 4 1 0 1.903333 -1.152567 0.657846 5 7 0 0.036838 -0.970039 -0.426027 6 1 0 -0.110330 -1.955951 -0.594984 7 6 0 1.610983 0.901058 -0.102971 8 1 0 1.845757 1.462660 0.810775 9 1 0 2.516122 0.896590 -0.729122 10 1 0 0.844867 1.452643 -0.663287 11 6 0 -1.935913 0.538471 -0.102530 12 1 0 -2.896981 0.201876 0.316312 13 1 0 -1.825637 1.602877 0.149971 14 1 0 -2.015211 0.466152 -1.196115 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1379595 3.5230784 2.8925995 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5603368042 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.006219 0.007052 0.017921 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.867801097959E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0047 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 -0.002172862 -0.001893272 0.000279215 2 6 0.010675643 0.004000581 -0.006075642 3 1 -0.002906946 0.000511166 0.001111058 4 1 -0.001261927 0.000011013 0.002990640 5 7 -0.009566061 -0.004636747 0.004486340 6 1 0.002741711 -0.000018547 -0.004008366 7 6 0.002622844 -0.002304520 0.002823092 8 1 -0.000439969 0.000396337 -0.000678842 9 1 -0.000235752 -0.000481117 0.000546240 10 1 0.000277013 0.002315252 0.000457237 11 6 -0.000241297 0.001723283 -0.001674498 12 1 -0.000010856 0.000240298 -0.000026335 13 1 0.000314813 0.000017698 -0.000268219 14 1 0.000203646 0.000118575 0.000038080 ------------------------------------------------------------------- Cartesian Forces: Max 0.010675643 RMS 0.003030779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009287177 RMS 0.002667915 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03678 -0.00032 0.00031 0.01122 0.01477 Eigenvalues --- 0.01885 0.04179 0.04528 0.04596 0.04636 Eigenvalues --- 0.04683 0.07964 0.08194 0.09972 0.10731 Eigenvalues --- 0.10983 0.11244 0.11767 0.11937 0.12501 Eigenvalues --- 0.13956 0.18618 0.23057 0.24988 0.25628 Eigenvalues --- 0.25948 0.26018 0.26034 0.27459 0.27557 Eigenvalues --- 0.27767 0.36258 0.37547 0.40479 0.51338 Eigenvalues --- 0.89102 Eigenvectors required to have negative eigenvalues: D13 D11 A7 D2 D4 1 0.57945 0.40646 0.38325 0.34787 0.31518 D14 D18 R5 D19 D1 1 0.22718 -0.10241 -0.09196 -0.08927 0.08786 RFO step: Lambda0=2.203651564D-04 Lambda=-2.79198060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12935188 RMS(Int)= 0.03677267 Iteration 2 RMS(Cart)= 0.05334410 RMS(Int)= 0.00270301 Iteration 3 RMS(Cart)= 0.00274512 RMS(Int)= 0.00082232 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00082231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00207 0.00000 -0.00298 -0.00298 2.04109 R2 2.66791 0.00370 0.00000 0.00434 0.00434 2.67225 R3 2.79573 0.00260 0.00000 0.01528 0.01528 2.81101 R4 2.04097 0.00147 0.00000 0.00983 0.00983 2.05080 R5 2.62596 0.00674 0.00000 0.00152 0.00152 2.62748 R6 2.82121 0.00145 0.00000 -0.01390 -0.01390 2.80731 R7 1.91061 0.00074 0.00000 -0.00798 -0.00798 1.90263 R8 2.07478 -0.00039 0.00000 0.00130 0.00130 2.07608 R9 2.07987 -0.00019 0.00000 -0.00456 -0.00456 2.07531 R10 2.07452 0.00118 0.00000 0.01094 0.01094 2.08545 R11 2.08074 0.00000 0.00000 -0.00227 -0.00227 2.07847 R12 2.07773 -0.00003 0.00000 -0.00136 -0.00136 2.07638 R13 2.07650 0.00005 0.00000 -0.00080 -0.00080 2.07570 A1 2.13114 0.00367 0.00000 0.03715 0.03659 2.16773 A2 2.05507 -0.00027 0.00000 -0.00055 -0.00111 2.05396 A3 2.09479 -0.00341 0.00000 -0.03277 -0.03332 2.06146 A4 2.13080 -0.00296 0.00000 -0.01000 -0.01263 2.11817 A5 2.04984 -0.00511 0.00000 0.02048 0.01821 2.06805 A6 2.05285 0.00870 0.00000 0.02700 0.02458 2.07743 A7 1.61676 0.00929 0.00000 -0.01191 -0.01369 1.60307 A8 2.09144 -0.00220 0.00000 0.07127 0.06968 2.16112 A9 2.13140 -0.00069 0.00000 0.04158 0.03933 2.17073 A10 1.94341 -0.00043 0.00000 0.00323 0.00310 1.94651 A11 1.93531 -0.00089 0.00000 0.00960 0.00958 1.94489 A12 1.95247 0.00278 0.00000 -0.01608 -0.01615 1.93632 A13 1.87517 0.00019 0.00000 0.00469 0.00463 1.87980 A14 1.89336 -0.00163 0.00000 -0.02061 -0.02078 1.87259 A15 1.86042 -0.00012 0.00000 0.02004 0.02008 1.88050 A16 1.92513 0.00042 0.00000 0.00808 0.00808 1.93321 A17 1.94870 0.00002 0.00000 -0.00514 -0.00516 1.94354 A18 1.96838 -0.00017 0.00000 -0.00527 -0.00528 1.96310 A19 1.87143 -0.00005 0.00000 0.00146 0.00146 1.87289 A20 1.87074 0.00002 0.00000 0.00222 0.00222 1.87296 A21 1.87497 -0.00025 0.00000 -0.00096 -0.00099 1.87398 D1 -0.77303 -0.00366 0.00000 -0.16150 -0.16263 -0.93566 D2 1.49218 0.00156 0.00000 -0.07967 -0.07941 1.41277 D3 2.29596 -0.00381 0.00000 -0.09809 -0.09835 2.19761 D4 -1.72202 0.00142 0.00000 -0.01626 -0.01513 -1.73715 D5 -1.06327 0.00010 0.00000 -0.01268 -0.01298 -1.07625 D6 1.01569 0.00033 0.00000 -0.00883 -0.00915 1.00654 D7 3.12892 -0.00010 0.00000 -0.01761 -0.01790 3.11103 D8 2.14781 0.00008 0.00000 -0.07500 -0.07470 2.07311 D9 -2.05641 0.00030 0.00000 -0.07116 -0.07087 -2.12728 D10 0.05682 -0.00013 0.00000 -0.07993 -0.07961 -0.02279 D11 2.11166 0.00005 0.00000 -0.12485 -0.12402 1.98764 D12 -0.12387 -0.00445 0.00000 -0.23066 -0.23027 -0.35414 D13 -1.37210 0.00126 0.00000 0.00422 0.00384 -1.36826 D14 2.67556 -0.00324 0.00000 -0.10158 -0.10241 2.57315 D15 -1.14346 0.00065 0.00000 -0.24534 -0.24473 -1.38819 D16 0.94349 0.00001 0.00000 -0.23089 -0.23028 0.71321 D17 3.01782 0.00109 0.00000 -0.20975 -0.20926 2.80857 D18 2.32421 -0.00077 0.00000 -0.36216 -0.36269 1.96152 D19 -1.87202 -0.00141 0.00000 -0.34772 -0.34825 -2.22027 D20 0.20231 -0.00033 0.00000 -0.32657 -0.32722 -0.12491 Item Value Threshold Converged? Maximum Force 0.009287 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.469009 0.001800 NO RMS Displacement 0.166880 0.001200 NO Predicted change in Energy=-1.765529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897313 0.134484 -0.042775 2 6 0 0.895618 -0.553759 0.566717 3 1 0 -1.349552 0.037632 0.933296 4 1 0 1.097055 -1.364705 1.259197 5 7 0 0.090541 -0.740181 -0.551459 6 1 0 -0.112561 -1.636504 -0.962628 7 6 0 1.707127 0.686099 0.672074 8 1 0 1.351996 1.332347 1.486448 9 1 0 2.764421 0.458702 0.863053 10 1 0 1.652592 1.273674 -0.260481 11 6 0 -1.337890 1.268170 -0.899147 12 1 0 -2.411298 1.191093 -1.126285 13 1 0 -1.178093 2.233265 -0.398794 14 1 0 -0.802633 1.303133 -1.857684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.014885 0.000000 3 H 1.080099 2.350513 0.000000 4 H 2.814286 1.085237 2.838776 0.000000 5 N 1.414091 1.390402 2.209832 2.163695 0.000000 6 H 2.144379 2.127829 2.815565 2.544318 1.006829 7 C 2.756519 1.485562 3.135607 2.218715 2.478842 8 H 2.972001 2.147460 3.046412 2.718589 3.168550 9 H 3.786019 2.146001 4.136062 2.502369 3.253890 10 H 2.801279 2.144010 3.459158 3.095010 2.565206 11 C 1.487523 3.233688 2.207307 4.185622 2.488930 12 H 2.140693 4.104443 2.588369 4.952895 3.212389 13 H 2.147201 3.605550 2.573843 4.568438 3.236375 14 H 2.160694 3.494256 3.112906 4.521186 2.584399 6 7 8 9 10 6 H 0.000000 7 C 3.373129 0.000000 8 H 4.117885 1.098617 0.000000 9 H 4.000003 1.098205 1.773929 0.000000 10 H 3.475329 1.103575 1.773573 1.778391 0.000000 11 C 3.153187 3.475581 3.595923 4.537570 3.057924 12 H 3.647777 4.522227 4.583525 5.593025 4.155915 13 H 4.053194 3.444557 3.281332 4.503860 2.992110 14 H 3.149411 3.616532 3.978253 4.565013 2.929173 11 12 13 14 11 C 0.000000 12 H 1.099881 0.000000 13 H 1.098770 1.770921 0.000000 14 H 1.098415 1.770677 1.770445 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826753 -0.311076 0.463254 2 6 0 1.162428 -0.485535 0.194030 3 1 0 -0.762681 -0.384892 1.538922 4 1 0 1.851770 -1.133952 0.725163 5 7 0 0.029410 -0.992263 -0.432639 6 1 0 -0.090039 -1.955938 -0.698660 7 6 0 1.580889 0.910821 -0.092286 8 1 0 1.462592 1.555876 0.789115 9 1 0 2.633299 0.958800 -0.402424 10 1 0 0.971340 1.347082 -0.902227 11 6 0 -1.878201 0.572985 -0.107375 12 1 0 -2.880386 0.222931 0.180419 13 1 0 -1.774978 1.604357 0.257198 14 1 0 -1.846969 0.608401 -1.204775 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7830930 3.6535718 2.9560797 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.7328153337 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.007992 0.009874 0.000471 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.856009547783E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0046 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 0.005774338 -0.001383821 -0.000793234 2 6 -0.007356500 0.003110538 0.003909238 3 1 -0.000039340 -0.001957905 0.000340497 4 1 0.001333181 0.001370468 0.000647646 5 7 -0.004786927 -0.003441677 -0.006888345 6 1 -0.000487582 -0.000297113 0.000355683 7 6 0.003126532 0.001661303 -0.000791289 8 1 0.000644145 -0.000005907 0.000271666 9 1 -0.000062137 -0.000028078 -0.000137580 10 1 0.001465365 0.001132498 0.001558426 11 6 -0.000023189 0.000005026 0.001719246 12 1 0.000054071 -0.000243152 0.000121359 13 1 0.000321398 0.000058686 -0.000137896 14 1 0.000036644 0.000019134 -0.000175416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007356500 RMS 0.002331839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010216983 RMS 0.002477910 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04106 0.00029 0.00148 0.01139 0.01495 Eigenvalues --- 0.02090 0.04191 0.04525 0.04597 0.04636 Eigenvalues --- 0.04681 0.07925 0.08199 0.10007 0.10725 Eigenvalues --- 0.11011 0.11303 0.11777 0.11943 0.12507 Eigenvalues --- 0.13982 0.18730 0.23084 0.24993 0.25628 Eigenvalues --- 0.25948 0.26018 0.26034 0.27463 0.27564 Eigenvalues --- 0.27772 0.36282 0.37547 0.40475 0.51404 Eigenvalues --- 0.89091 Eigenvectors required to have negative eigenvalues: D13 D11 A7 D2 D4 1 0.54987 0.41828 0.36935 0.35850 0.30665 D14 D17 D16 D15 D1 1 0.22954 0.13137 0.12903 0.11790 0.11055 RFO step: Lambda0=1.722307615D-03 Lambda=-1.66027035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10238967 RMS(Int)= 0.00712654 Iteration 2 RMS(Cart)= 0.00747683 RMS(Int)= 0.00010684 Iteration 3 RMS(Cart)= 0.00003530 RMS(Int)= 0.00010253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00050 0.00000 0.00553 0.00553 2.04662 R2 2.67225 -0.00606 0.00000 -0.01645 -0.01645 2.65579 R3 2.81101 -0.00112 0.00000 -0.00535 -0.00535 2.80566 R4 2.05080 -0.00036 0.00000 -0.00085 -0.00085 2.04995 R5 2.62748 0.00487 0.00000 -0.00425 -0.00425 2.62323 R6 2.80731 0.00519 0.00000 0.00748 0.00748 2.81478 R7 1.90263 0.00022 0.00000 -0.00019 -0.00019 1.90244 R8 2.07608 -0.00001 0.00000 -0.00050 -0.00050 2.07559 R9 2.07531 -0.00008 0.00000 0.00131 0.00131 2.07662 R10 2.08545 -0.00079 0.00000 -0.00569 -0.00569 2.07977 R11 2.07847 -0.00006 0.00000 -0.00031 -0.00031 2.07817 R12 2.07638 0.00004 0.00000 0.00081 0.00081 2.07719 R13 2.07570 0.00017 0.00000 0.00061 0.00061 2.07631 A1 2.16773 -0.00299 0.00000 -0.01798 -0.01819 2.14955 A2 2.05396 0.00033 0.00000 -0.00011 -0.00033 2.05363 A3 2.06146 0.00266 0.00000 0.01782 0.01761 2.07907 A4 2.11817 -0.00054 0.00000 0.00013 0.00006 2.11823 A5 2.06805 -0.00483 0.00000 -0.01764 -0.01768 2.05037 A6 2.07743 0.00521 0.00000 0.01380 0.01375 2.09118 A7 1.60307 -0.01022 0.00000 0.02814 0.02788 1.63095 A8 2.16112 0.00246 0.00000 0.00077 0.00047 2.16159 A9 2.17073 0.00454 0.00000 0.00302 0.00275 2.17348 A10 1.94651 0.00002 0.00000 -0.00310 -0.00315 1.94336 A11 1.94489 -0.00093 0.00000 -0.01008 -0.01009 1.93481 A12 1.93632 0.00350 0.00000 0.01884 0.01884 1.95516 A13 1.87980 -0.00036 0.00000 -0.00166 -0.00172 1.87808 A14 1.87259 -0.00116 0.00000 0.00010 0.00007 1.87265 A15 1.88050 -0.00123 0.00000 -0.00434 -0.00430 1.87619 A16 1.93321 -0.00037 0.00000 -0.00082 -0.00082 1.93239 A17 1.94354 0.00010 0.00000 -0.00098 -0.00098 1.94256 A18 1.96310 0.00006 0.00000 0.00169 0.00169 1.96480 A19 1.87289 0.00026 0.00000 0.00266 0.00266 1.87556 A20 1.87296 0.00009 0.00000 0.00144 0.00144 1.87440 A21 1.87398 -0.00014 0.00000 -0.00393 -0.00393 1.87005 D1 -0.93566 0.00019 0.00000 0.05482 0.05463 -0.88103 D2 1.41277 -0.00167 0.00000 0.08693 0.08685 1.49961 D3 2.19761 0.00016 0.00000 0.01538 0.01546 2.21307 D4 -1.73715 -0.00170 0.00000 0.04749 0.04768 -1.68948 D5 -1.07625 0.00001 0.00000 0.05450 0.05440 -1.02185 D6 1.00654 0.00016 0.00000 0.05666 0.05656 1.06310 D7 3.11103 0.00010 0.00000 0.05208 0.05198 -3.12018 D8 2.07311 0.00005 0.00000 0.09143 0.09152 2.16463 D9 -2.12728 0.00020 0.00000 0.09359 0.09368 -2.03360 D10 -0.02279 0.00014 0.00000 0.08901 0.08910 0.06631 D11 1.98764 -0.00215 0.00000 0.07824 0.07837 2.06600 D12 -0.35414 0.00124 0.00000 0.04729 0.04725 -0.30688 D13 -1.36826 -0.00357 0.00000 0.05602 0.05605 -1.31221 D14 2.57315 -0.00019 0.00000 0.02506 0.02494 2.59809 D15 -1.38819 0.00042 0.00000 0.13710 0.13713 -1.25106 D16 0.71321 -0.00067 0.00000 0.12592 0.12600 0.83921 D17 2.80857 -0.00048 0.00000 0.12640 0.12640 2.93497 D18 1.96152 0.00132 0.00000 0.15663 0.15659 2.11811 D19 -2.22027 0.00023 0.00000 0.14545 0.14545 -2.07481 D20 -0.12491 0.00042 0.00000 0.14592 0.14586 0.02095 Item Value Threshold Converged? Maximum Force 0.010217 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.291694 0.001800 NO RMS Displacement 0.102826 0.001200 NO Predicted change in Energy=-4.985704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895685 0.147566 -0.067160 2 6 0 0.898542 -0.561541 0.576696 3 1 0 -1.320157 0.093250 0.927737 4 1 0 1.142958 -1.385515 1.238580 5 7 0 0.085809 -0.743482 -0.533861 6 1 0 -0.120079 -1.636675 -0.950174 7 6 0 1.692990 0.690716 0.715872 8 1 0 1.437890 1.225319 1.640806 9 1 0 2.769103 0.470084 0.745487 10 1 0 1.520288 1.384176 -0.121107 11 6 0 -1.340866 1.257609 -0.946889 12 1 0 -2.430407 1.225473 -1.092664 13 1 0 -1.095210 2.236081 -0.510441 14 1 0 -0.875165 1.220393 -1.941352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.033871 0.000000 3 H 1.083027 2.339788 0.000000 4 H 2.865546 1.084787 2.889689 0.000000 5 N 1.405384 1.388155 2.193885 2.161323 0.000000 6 H 2.136537 2.127166 2.821237 2.539485 1.006727 7 C 2.758512 1.489519 3.079108 2.210542 2.490339 8 H 3.086141 2.148510 3.065432 2.658049 3.230089 9 H 3.767636 2.142835 4.110629 2.516096 3.210847 10 H 2.714597 2.158544 3.291610 3.108426 2.599042 11 C 1.484690 3.262754 2.206894 4.234590 2.492059 12 H 2.137502 4.130627 2.568386 5.002089 3.243514 13 H 2.144342 3.603277 2.590499 4.602654 3.205175 14 H 2.159623 3.558355 3.114505 4.579906 2.600250 6 7 8 9 10 6 H 0.000000 7 C 3.388167 0.000000 8 H 4.163106 1.098353 0.000000 9 H 3.957408 1.098898 1.773162 0.000000 10 H 3.536056 1.100566 1.770978 1.773722 0.000000 11 C 3.141211 3.505770 3.797195 4.513998 2.980627 12 H 3.681006 4.534222 4.736621 5.566356 4.071498 13 H 4.017771 3.415560 3.473629 4.430465 2.778156 14 H 3.116957 3.733204 4.264047 4.589418 3.013023 11 12 13 14 11 C 0.000000 12 H 1.099719 0.000000 13 H 1.099201 1.772869 0.000000 14 H 1.098736 1.771743 1.768487 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828350 -0.292458 0.461881 2 6 0 1.175837 -0.491650 0.178704 3 1 0 -0.718511 -0.304686 1.539255 4 1 0 1.901155 -1.143527 0.653817 5 7 0 0.022957 -0.997966 -0.405667 6 1 0 -0.111051 -1.962445 -0.661246 7 6 0 1.589595 0.912797 -0.095153 8 1 0 1.658335 1.497392 0.832156 9 1 0 2.574914 0.942756 -0.580772 10 1 0 0.878779 1.430906 -0.756628 11 6 0 -1.898499 0.561612 -0.112271 12 1 0 -2.882880 0.268893 0.281035 13 1 0 -1.743605 1.619992 0.140871 14 1 0 -1.949335 0.494672 -1.207787 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8715498 3.6093042 2.9193124 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.6249293874 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006006 -0.006280 0.000608 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.854296099250E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0046 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 -0.001425026 0.000341478 -0.001614275 2 6 -0.000023898 -0.000840523 -0.000739707 3 1 0.000663202 -0.000148147 -0.000014721 4 1 0.000668899 0.000885715 0.000638139 5 7 -0.001469424 -0.000791452 0.002561531 6 1 0.000587871 0.000626632 -0.001259051 7 6 0.001065962 -0.000468112 0.000337326 8 1 0.000139273 -0.000032420 0.000131618 9 1 0.000082781 -0.000019923 -0.000027153 10 1 0.000753726 0.000551078 0.000451503 11 6 -0.000875453 -0.000253237 -0.000440190 12 1 -0.000085223 0.000224203 -0.000005288 13 1 0.000060548 -0.000023377 0.000045792 14 1 -0.000143238 -0.000051914 -0.000065525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561531 RMS 0.000747780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003948493 RMS 0.001059267 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04517 0.00012 0.00285 0.01139 0.01406 Eigenvalues --- 0.02091 0.04177 0.04510 0.04598 0.04635 Eigenvalues --- 0.04682 0.07870 0.08235 0.09996 0.10727 Eigenvalues --- 0.10998 0.11294 0.11773 0.11945 0.12506 Eigenvalues --- 0.13968 0.18764 0.23101 0.24993 0.25629 Eigenvalues --- 0.25948 0.26018 0.26034 0.27460 0.27569 Eigenvalues --- 0.27771 0.36288 0.37547 0.40469 0.51359 Eigenvalues --- 0.88695 Eigenvectors required to have negative eigenvalues: D13 D11 D2 A7 D4 1 0.53488 0.40933 0.38201 0.37175 0.33093 D14 D17 D16 D15 D1 1 0.19520 0.13454 0.13064 0.12338 0.11576 RFO step: Lambda0=3.585452652D-05 Lambda=-7.06428495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11076819 RMS(Int)= 0.01805977 Iteration 2 RMS(Cart)= 0.02276309 RMS(Int)= 0.00051959 Iteration 3 RMS(Cart)= 0.00050608 RMS(Int)= 0.00021102 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04662 -0.00027 0.00000 0.00289 0.00289 2.04951 R2 2.65579 0.00062 0.00000 -0.00463 -0.00463 2.65116 R3 2.80566 0.00051 0.00000 0.00346 0.00346 2.80912 R4 2.04995 -0.00013 0.00000 -0.00057 -0.00057 2.04938 R5 2.62323 0.00222 0.00000 0.00473 0.00473 2.62796 R6 2.81478 0.00120 0.00000 0.01219 0.01219 2.82698 R7 1.90244 -0.00016 0.00000 -0.00431 -0.00431 1.89813 R8 2.07559 0.00006 0.00000 0.00053 0.00053 2.07612 R9 2.07662 0.00008 0.00000 -0.00018 -0.00018 2.07643 R10 2.07977 -0.00011 0.00000 -0.00325 -0.00325 2.07652 R11 2.07817 0.00008 0.00000 -0.00119 -0.00119 2.07698 R12 2.07719 0.00001 0.00000 0.00169 0.00169 2.07888 R13 2.07631 0.00000 0.00000 -0.00030 -0.00030 2.07601 A1 2.14955 -0.00098 0.00000 -0.00730 -0.00731 2.14224 A2 2.05363 0.00007 0.00000 -0.00316 -0.00317 2.05047 A3 2.07907 0.00092 0.00000 0.01080 0.01078 2.08986 A4 2.11823 -0.00036 0.00000 0.04303 0.04263 2.16086 A5 2.05037 -0.00312 0.00000 -0.04337 -0.04342 2.00695 A6 2.09118 0.00345 0.00000 -0.00717 -0.00736 2.08382 A7 1.63095 0.00395 0.00000 -0.02027 -0.02039 1.61056 A8 2.16159 -0.00165 0.00000 0.02347 0.02335 2.18494 A9 2.17348 -0.00150 0.00000 0.02195 0.02182 2.19531 A10 1.94336 -0.00021 0.00000 -0.00276 -0.00277 1.94059 A11 1.93481 -0.00036 0.00000 -0.00329 -0.00329 1.93151 A12 1.95516 0.00159 0.00000 0.00755 0.00756 1.96272 A13 1.87808 -0.00008 0.00000 -0.00110 -0.00112 1.87696 A14 1.87265 -0.00045 0.00000 0.00131 0.00131 1.87396 A15 1.87619 -0.00057 0.00000 -0.00185 -0.00185 1.87434 A16 1.93239 0.00026 0.00000 -0.00262 -0.00263 1.92977 A17 1.94256 -0.00017 0.00000 -0.00270 -0.00270 1.93986 A18 1.96480 0.00006 0.00000 0.00575 0.00575 1.97055 A19 1.87556 -0.00009 0.00000 -0.00111 -0.00112 1.87444 A20 1.87440 -0.00012 0.00000 0.00314 0.00313 1.87754 A21 1.87005 0.00005 0.00000 -0.00254 -0.00254 1.86751 D1 -0.88103 0.00032 0.00000 0.04381 0.04380 -0.83723 D2 1.49961 0.00094 0.00000 0.07303 0.07306 1.57267 D3 2.21307 0.00058 0.00000 0.05252 0.05248 2.26555 D4 -1.68948 0.00119 0.00000 0.08173 0.08175 -1.60773 D5 -1.02185 0.00025 0.00000 0.25511 0.25511 -0.76674 D6 1.06310 0.00020 0.00000 0.25022 0.25023 1.31333 D7 -3.12018 0.00019 0.00000 0.24903 0.24903 -2.87115 D8 2.16463 0.00004 0.00000 0.24703 0.24702 2.41165 D9 -2.03360 -0.00002 0.00000 0.24213 0.24213 -1.79147 D10 0.06631 -0.00002 0.00000 0.24094 0.24093 0.30724 D11 2.06600 -0.00014 0.00000 -0.05228 -0.05172 2.01428 D12 -0.30688 -0.00070 0.00000 -0.08257 -0.08206 -0.38894 D13 -1.31221 -0.00073 0.00000 -0.09556 -0.09608 -1.40829 D14 2.59809 -0.00128 0.00000 -0.12585 -0.12641 2.47168 D15 -1.25106 0.00020 0.00000 -0.05205 -0.05165 -1.30271 D16 0.83921 -0.00028 0.00000 -0.05747 -0.05706 0.78215 D17 2.93497 -0.00017 0.00000 -0.05700 -0.05659 2.87837 D18 2.11811 0.00043 0.00000 -0.02178 -0.02220 2.09591 D19 -2.07481 -0.00005 0.00000 -0.02721 -0.02761 -2.10242 D20 0.02095 0.00006 0.00000 -0.02673 -0.02714 -0.00619 Item Value Threshold Converged? Maximum Force 0.003948 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.467336 0.001800 NO RMS Displacement 0.127146 0.001200 NO Predicted change in Energy=-4.886119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889906 0.137830 -0.098957 2 6 0 0.877317 -0.541625 0.588444 3 1 0 -1.316066 0.043688 0.893909 4 1 0 1.099147 -1.345316 1.281968 5 7 0 0.127273 -0.705153 -0.571134 6 1 0 -0.018423 -1.570910 -1.059137 7 6 0 1.718828 0.684386 0.751795 8 1 0 1.415221 1.259288 1.637408 9 1 0 2.776467 0.414766 0.878556 10 1 0 1.652934 1.357181 -0.114499 11 6 0 -1.388835 1.243980 -0.957587 12 1 0 -2.483922 1.315736 -0.897299 13 1 0 -0.977557 2.212335 -0.636115 14 1 0 -1.122468 1.117265 -2.015821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.014263 0.000000 3 H 1.084555 2.290597 0.000000 4 H 2.839544 1.084483 2.813037 0.000000 5 N 1.402934 1.390657 2.188685 2.188227 0.000000 6 H 2.145046 2.139229 2.846963 2.603964 1.004446 7 C 2.797856 1.495971 3.105041 2.187414 2.492791 8 H 3.096165 2.152430 3.080650 2.647679 3.224204 9 H 3.804538 2.146070 4.109350 2.464555 3.220877 10 H 2.820122 2.168220 3.399576 3.091972 2.605644 11 C 1.486520 3.273232 2.207721 4.232035 2.499410 12 H 2.136749 4.117663 2.488055 4.966768 3.317938 13 H 2.144712 3.538983 2.675555 4.544076 3.120354 14 H 2.165120 3.678757 3.107504 4.677103 2.640110 6 7 8 9 10 6 H 0.000000 7 C 3.374001 0.000000 8 H 4.163738 1.098635 0.000000 9 H 3.938144 1.098800 1.772587 0.000000 10 H 3.501357 1.098845 1.770668 1.771054 0.000000 11 C 3.132403 3.590641 3.820597 4.626960 3.158476 12 H 3.799684 4.558642 4.650939 5.624686 4.210471 13 H 3.925791 3.395794 3.435490 4.429242 2.814757 14 H 3.059485 3.989993 4.450406 4.906385 3.372750 11 12 13 14 11 C 0.000000 12 H 1.099089 0.000000 13 H 1.100094 1.772355 0.000000 14 H 1.098575 1.773144 1.767418 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836481 -0.279497 0.450074 2 6 0 1.152580 -0.492969 0.214867 3 1 0 -0.714307 -0.297147 1.527581 4 1 0 1.859268 -1.121152 0.745979 5 7 0 0.014238 -0.975784 -0.421525 6 1 0 -0.126678 -1.918800 -0.737397 7 6 0 1.647199 0.881425 -0.108125 8 1 0 1.661336 1.518805 0.786608 9 1 0 2.671877 0.842011 -0.502896 10 1 0 1.024616 1.385581 -0.860239 11 6 0 -1.929297 0.563072 -0.102712 12 1 0 -2.850762 0.432786 0.482031 13 1 0 -1.664736 1.630258 -0.066278 14 1 0 -2.164280 0.325956 -1.149338 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0878486 3.4925590 2.8787935 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3771402738 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.009381 -0.000549 0.007126 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.855032818118E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0046 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 0.000523963 0.000267828 -0.000273728 2 6 0.005259553 0.005597983 -0.000252230 3 1 -0.001659190 -0.000280084 -0.000461935 4 1 -0.002095364 -0.001702000 -0.002090520 5 7 -0.000905156 -0.001786068 0.001846780 6 1 -0.000539315 -0.000447878 0.000182339 7 6 -0.001527613 -0.000962391 0.000376593 8 1 0.000163078 -0.000123581 -0.000133553 9 1 -0.000138605 -0.000055622 -0.000203979 10 1 -0.000035946 0.000207704 0.000129593 11 6 0.000512497 -0.000505601 0.000822634 12 1 -0.000062405 0.000309983 -0.000214646 13 1 0.000170071 -0.000091792 -0.000063384 14 1 0.000334431 -0.000428481 0.000336036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597983 RMS 0.001443453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689883 RMS 0.001121609 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04502 -0.00090 0.00279 0.01138 0.01584 Eigenvalues --- 0.02167 0.04190 0.04513 0.04598 0.04635 Eigenvalues --- 0.04685 0.08001 0.08335 0.10003 0.10733 Eigenvalues --- 0.11013 0.11346 0.11782 0.11947 0.12506 Eigenvalues --- 0.13969 0.18774 0.23102 0.25006 0.25630 Eigenvalues --- 0.25948 0.26019 0.26034 0.27461 0.27571 Eigenvalues --- 0.27774 0.36322 0.37552 0.40480 0.51365 Eigenvalues --- 0.88700 Eigenvectors required to have negative eigenvalues: D13 D11 D2 A7 D4 1 0.53046 0.40393 0.38982 0.36502 0.33921 D14 D17 D16 D1 D15 1 0.18682 0.12803 0.12414 0.11873 0.11723 RFO step: Lambda0=6.681138939D-05 Lambda=-1.51157425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09857487 RMS(Int)= 0.02981012 Iteration 2 RMS(Cart)= 0.03585749 RMS(Int)= 0.00135316 Iteration 3 RMS(Cart)= 0.00123491 RMS(Int)= 0.00067884 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00067883 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04951 0.00025 0.00000 -0.00619 -0.00619 2.04332 R2 2.65116 -0.00026 0.00000 0.00409 0.00409 2.65525 R3 2.80912 -0.00136 0.00000 -0.00472 -0.00472 2.80439 R4 2.04938 -0.00050 0.00000 0.00069 0.00069 2.05006 R5 2.62796 -0.00059 0.00000 0.00344 0.00344 2.63140 R6 2.82698 -0.00161 0.00000 -0.02915 -0.02915 2.79783 R7 1.89813 0.00038 0.00000 -0.00077 -0.00077 1.89736 R8 2.07612 -0.00022 0.00000 0.00093 0.00093 2.07705 R9 2.07643 -0.00014 0.00000 0.00114 0.00114 2.07758 R10 2.07652 0.00003 0.00000 0.00243 0.00243 2.07894 R11 2.07698 0.00007 0.00000 -0.00238 -0.00238 2.07459 R12 2.07888 -0.00004 0.00000 0.00178 0.00178 2.08065 R13 2.07601 -0.00019 0.00000 0.00063 0.00063 2.07664 A1 2.14224 0.00199 0.00000 0.01373 0.01331 2.15555 A2 2.05047 0.00019 0.00000 0.01144 0.01102 2.06148 A3 2.08986 -0.00218 0.00000 -0.02340 -0.02382 2.06604 A4 2.16086 -0.00469 0.00000 -0.09305 -0.09404 2.06682 A5 2.00695 0.00228 0.00000 0.06767 0.06756 2.07451 A6 2.08382 0.00252 0.00000 0.03914 0.03859 2.12241 A7 1.61056 0.00262 0.00000 -0.00875 -0.00879 1.60177 A8 2.18494 -0.00118 0.00000 0.01283 0.01279 2.19772 A9 2.19531 -0.00020 0.00000 0.00928 0.00923 2.20454 A10 1.94059 0.00007 0.00000 0.00529 0.00528 1.94587 A11 1.93151 -0.00020 0.00000 0.00403 0.00402 1.93553 A12 1.96272 0.00025 0.00000 -0.00128 -0.00127 1.96145 A13 1.87696 0.00005 0.00000 -0.00337 -0.00339 1.87358 A14 1.87396 -0.00014 0.00000 -0.00372 -0.00372 1.87024 A15 1.87434 -0.00003 0.00000 -0.00148 -0.00148 1.87287 A16 1.92977 0.00082 0.00000 0.01365 0.01366 1.94342 A17 1.93986 -0.00008 0.00000 -0.00093 -0.00097 1.93889 A18 1.97055 -0.00103 0.00000 -0.01208 -0.01209 1.95846 A19 1.87444 -0.00009 0.00000 -0.00243 -0.00245 1.87199 A20 1.87754 0.00016 0.00000 0.00461 0.00465 1.88218 A21 1.86751 0.00024 0.00000 -0.00279 -0.00284 1.86467 D1 -0.83723 -0.00191 0.00000 -0.13695 -0.13701 -0.97424 D2 1.57267 -0.00033 0.00000 -0.12193 -0.12197 1.45071 D3 2.26555 -0.00179 0.00000 -0.08150 -0.08147 2.18409 D4 -1.60773 -0.00020 0.00000 -0.06648 -0.06643 -1.67416 D5 -0.76674 0.00001 0.00000 0.31015 0.31010 -0.45664 D6 1.31333 0.00039 0.00000 0.31541 0.31537 1.62870 D7 -2.87115 -0.00007 0.00000 0.30278 0.30278 -2.56836 D8 2.41165 -0.00015 0.00000 0.25747 0.25749 2.66914 D9 -1.79147 0.00023 0.00000 0.26274 0.26276 -1.52871 D10 0.30724 -0.00023 0.00000 0.25011 0.25017 0.55741 D11 2.01428 0.00046 0.00000 -0.05004 -0.04819 1.96609 D12 -0.38894 -0.00051 0.00000 -0.06740 -0.06557 -0.45451 D13 -1.40829 0.00135 0.00000 0.02151 0.01968 -1.38861 D14 2.47168 0.00038 0.00000 0.00415 0.00230 2.47398 D15 -1.30271 0.00002 0.00000 -0.05562 -0.05437 -1.35707 D16 0.78215 0.00000 0.00000 -0.05375 -0.05249 0.72965 D17 2.87837 -0.00002 0.00000 -0.05370 -0.05244 2.82594 D18 2.09591 0.00032 0.00000 -0.09611 -0.09737 1.99854 D19 -2.10242 0.00029 0.00000 -0.09425 -0.09550 -2.19792 D20 -0.00619 0.00028 0.00000 -0.09419 -0.09544 -0.10164 Item Value Threshold Converged? Maximum Force 0.004690 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.418366 0.001800 NO RMS Displacement 0.122900 0.001200 NO Predicted change in Energy=-1.151827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897971 0.097175 -0.094580 2 6 0 0.899918 -0.515579 0.558560 3 1 0 -1.388090 -0.068781 0.854842 4 1 0 1.071846 -1.357950 1.220181 5 7 0 0.134934 -0.718138 -0.587199 6 1 0 0.017053 -1.586302 -1.077594 7 6 0 1.691120 0.720349 0.754775 8 1 0 1.311014 1.311919 1.599551 9 1 0 2.743168 0.482794 0.967978 10 1 0 1.675888 1.372563 -0.131041 11 6 0 -1.356808 1.235449 -0.928917 12 1 0 -2.403766 1.489358 -0.717650 13 1 0 -0.756168 2.137302 -0.733554 14 1 0 -1.272128 1.023293 -2.003823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.008598 0.000000 3 H 1.081277 2.349977 0.000000 4 H 2.779599 1.084847 2.801199 0.000000 5 N 1.405098 1.392477 2.195620 2.133961 0.000000 6 H 2.153527 2.145436 2.830478 2.538603 1.004038 7 C 2.795200 1.480547 3.180294 2.217979 2.508356 8 H 3.037318 2.142992 3.121872 2.707273 3.207206 9 H 3.812562 2.135871 4.169451 2.499053 3.265532 10 H 2.872751 2.154707 3.526670 3.105861 2.636978 11 C 1.484021 3.220481 2.209930 4.152434 2.481645 12 H 2.143317 4.069744 2.435596 4.893081 3.366757 13 H 2.142549 3.383778 2.790901 4.401762 2.994832 14 H 2.154739 3.694823 3.062359 4.643139 2.649383 6 7 8 9 10 6 H 0.000000 7 C 3.388320 0.000000 8 H 4.152244 1.099129 0.000000 9 H 3.987133 1.099406 1.771270 0.000000 10 H 3.521730 1.100130 1.769678 1.771615 0.000000 11 C 3.141954 3.519945 3.676449 4.579793 3.138894 12 H 3.930599 4.418993 4.381837 5.508670 4.123267 13 H 3.818568 3.195637 3.224574 4.228233 2.619684 14 H 3.054484 4.059862 4.442999 5.024574 3.510000 11 12 13 14 11 C 0.000000 12 H 1.097828 0.000000 13 H 1.101034 1.770498 0.000000 14 H 1.098910 1.775406 1.766583 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841383 -0.301110 0.461478 2 6 0 1.140674 -0.483971 0.192269 3 1 0 -0.784404 -0.395462 1.537122 4 1 0 1.785500 -1.168021 0.733718 5 7 0 0.001054 -0.994748 -0.423657 6 1 0 -0.129607 -1.937098 -0.744588 7 6 0 1.628658 0.884733 -0.091528 8 1 0 1.559385 1.529068 0.796232 9 1 0 2.682797 0.868459 -0.403326 10 1 0 1.057584 1.375135 -0.893816 11 6 0 -1.879206 0.593824 -0.108025 12 1 0 -2.736310 0.694463 0.570554 13 1 0 -1.479013 1.604876 -0.280924 14 1 0 -2.255767 0.230956 -1.074531 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8426398 3.6027542 2.9274198 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.6232852974 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001789 0.001725 0.005198 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.854392377837E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0046 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 0.004973555 -0.000679256 0.003565633 2 6 -0.012503709 -0.004056608 0.002172453 3 1 -0.000160883 -0.001005262 0.000472903 4 1 0.003888070 0.001522513 0.003609056 5 7 0.001387037 0.000243539 -0.011270885 6 1 -0.000509490 -0.000678758 0.001460910 7 6 0.003352228 0.002825139 -0.000229321 8 1 0.000089190 0.000005564 0.000291464 9 1 0.000204659 0.000088497 -0.000173944 10 1 0.000069118 0.000240517 0.000083112 11 6 -0.000941524 0.001705190 0.000510665 12 1 -0.000099705 0.000066040 -0.000225004 13 1 0.000063836 -0.000200295 -0.000080159 14 1 0.000187619 -0.000076821 -0.000186882 ------------------------------------------------------------------- Cartesian Forces: Max 0.012503709 RMS 0.003096777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011425795 RMS 0.002359344 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04746 -0.00043 0.00297 0.01141 0.01585 Eigenvalues --- 0.02373 0.04189 0.04506 0.04598 0.04635 Eigenvalues --- 0.04683 0.08108 0.08520 0.10024 0.10731 Eigenvalues --- 0.11035 0.11379 0.11791 0.11956 0.12510 Eigenvalues --- 0.13978 0.18850 0.23116 0.25010 0.25629 Eigenvalues --- 0.25948 0.26018 0.26034 0.27461 0.27577 Eigenvalues --- 0.27774 0.36437 0.37553 0.40494 0.51365 Eigenvalues --- 0.88725 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.50908 0.40619 0.40459 0.36115 0.34180 D14 D1 D17 D16 D15 1 0.17697 0.14248 0.14215 0.13834 0.13143 RFO step: Lambda0=1.271005026D-03 Lambda=-1.83662385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13151736 RMS(Int)= 0.03422164 Iteration 2 RMS(Cart)= 0.04401047 RMS(Int)= 0.00199898 Iteration 3 RMS(Cart)= 0.00188351 RMS(Int)= 0.00087444 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00087443 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04332 0.00064 0.00000 0.00354 0.00354 2.04686 R2 2.65525 -0.00165 0.00000 -0.01326 -0.01326 2.64199 R3 2.80439 0.00138 0.00000 0.00454 0.00454 2.80893 R4 2.05006 0.00164 0.00000 0.00622 0.00622 2.05628 R5 2.63140 0.00213 0.00000 -0.00954 -0.00954 2.62186 R6 2.79783 0.00462 0.00000 0.03366 0.03366 2.83148 R7 1.89736 -0.00007 0.00000 -0.00181 -0.00181 1.89555 R8 2.07705 0.00020 0.00000 -0.00122 -0.00122 2.07584 R9 2.07758 0.00014 0.00000 -0.00064 -0.00064 2.07693 R10 2.07894 0.00007 0.00000 -0.00316 -0.00316 2.07578 R11 2.07459 0.00007 0.00000 -0.00325 -0.00325 2.07134 R12 2.08065 -0.00014 0.00000 0.00104 0.00104 2.08170 R13 2.07664 0.00021 0.00000 0.00107 0.00107 2.07771 A1 2.15555 -0.00166 0.00000 -0.00812 -0.00812 2.14743 A2 2.06148 -0.00006 0.00000 0.00036 0.00036 2.06184 A3 2.06604 0.00172 0.00000 0.00771 0.00770 2.07374 A4 2.06682 0.00685 0.00000 0.09089 0.08918 2.15600 A5 2.07451 -0.00386 0.00000 -0.09306 -0.09322 1.98129 A6 2.12241 -0.00322 0.00000 -0.01172 -0.01247 2.10993 A7 1.60177 -0.01143 0.00000 0.02690 0.02634 1.62811 A8 2.19772 0.00401 0.00000 0.00560 0.00499 2.20272 A9 2.20454 0.00438 0.00000 0.00846 0.00792 2.21246 A10 1.94587 -0.00004 0.00000 -0.00814 -0.00816 1.93771 A11 1.93553 0.00008 0.00000 -0.00970 -0.00971 1.92582 A12 1.96145 0.00033 0.00000 0.01525 0.01528 1.97672 A13 1.87358 -0.00008 0.00000 0.00506 0.00500 1.87857 A14 1.87024 -0.00008 0.00000 0.00097 0.00098 1.87122 A15 1.87287 -0.00023 0.00000 -0.00331 -0.00327 1.86959 A16 1.94342 0.00041 0.00000 0.01361 0.01361 1.95704 A17 1.93889 -0.00015 0.00000 -0.00831 -0.00836 1.93053 A18 1.95846 -0.00024 0.00000 -0.00748 -0.00754 1.95092 A19 1.87199 0.00005 0.00000 0.00185 0.00186 1.87385 A20 1.88218 -0.00005 0.00000 0.00615 0.00615 1.88833 A21 1.86467 -0.00001 0.00000 -0.00582 -0.00592 1.85874 D1 -0.97424 0.00093 0.00000 0.06647 0.06639 -0.90784 D2 1.45071 -0.00191 0.00000 0.11484 0.11492 1.56563 D3 2.18409 0.00089 0.00000 0.07010 0.07002 2.25410 D4 -1.67416 -0.00196 0.00000 0.11847 0.11855 -1.55561 D5 -0.45664 -0.00011 0.00000 0.29613 0.29614 -0.16050 D6 1.62870 0.00011 0.00000 0.30195 0.30191 1.93061 D7 -2.56836 -0.00017 0.00000 0.28378 0.28382 -2.28454 D8 2.66914 -0.00009 0.00000 0.29261 0.29261 2.96175 D9 -1.52871 0.00014 0.00000 0.29843 0.29838 -1.23033 D10 0.55741 -0.00014 0.00000 0.28025 0.28029 0.83770 D11 1.96609 -0.00105 0.00000 0.12502 0.12736 2.09345 D12 -0.45451 0.00209 0.00000 0.07813 0.08020 -0.37431 D13 -1.38861 -0.00272 0.00000 0.03895 0.03688 -1.35173 D14 2.47398 0.00042 0.00000 -0.00794 -0.01028 2.46370 D15 -1.35707 0.00002 0.00000 0.05225 0.05392 -1.30316 D16 0.72965 -0.00005 0.00000 0.04675 0.04848 0.77813 D17 2.82594 -0.00007 0.00000 0.04613 0.04782 2.87375 D18 1.99854 0.00043 0.00000 0.11686 0.11514 2.11367 D19 -2.19792 0.00035 0.00000 0.11136 0.10970 -2.08822 D20 -0.10164 0.00034 0.00000 0.11074 0.10904 0.00740 Item Value Threshold Converged? Maximum Force 0.011426 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.589924 0.001800 NO RMS Displacement 0.163822 0.001200 NO Predicted change in Energy=-4.860066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890960 0.116046 -0.121766 2 6 0 0.894925 -0.539364 0.573123 3 1 0 -1.374705 -0.037234 0.835161 4 1 0 1.189481 -1.369545 1.211933 5 7 0 0.150384 -0.692184 -0.587595 6 1 0 0.052881 -1.528654 -1.132557 7 6 0 1.669727 0.717085 0.830205 8 1 0 1.342496 1.198168 1.761951 9 1 0 2.740792 0.491759 0.930171 10 1 0 1.569207 1.460509 0.027818 11 6 0 -1.379314 1.223497 -0.984621 12 1 0 -2.304682 1.668494 -0.601062 13 1 0 -0.628648 2.027399 -1.045728 14 1 0 -1.561573 0.887474 -2.015504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.025295 0.000000 3 H 1.083150 2.339234 0.000000 4 H 2.883396 1.088137 2.914114 0.000000 5 N 1.398080 1.387430 2.186113 2.185599 0.000000 6 H 2.148854 2.144079 2.852061 2.610327 1.003081 7 C 2.797251 1.498357 3.136493 2.174943 2.510896 8 H 3.115719 2.152359 3.125433 2.630415 3.242673 9 H 3.799652 2.144277 4.150442 2.439346 3.227313 10 H 2.807557 2.179795 3.400243 3.091201 2.650638 11 C 1.486424 3.272065 2.213836 4.259980 2.483433 12 H 2.153702 4.060891 2.416010 4.972506 3.405926 13 H 2.139108 3.395619 2.890857 4.465631 2.865817 14 H 2.151991 3.843337 3.002715 4.804038 2.732223 6 7 8 9 10 6 H 0.000000 7 C 3.392635 0.000000 8 H 4.180531 1.098486 0.000000 9 H 3.944842 1.099066 1.773726 0.000000 10 H 3.546944 1.098457 1.768457 1.767860 0.000000 11 C 3.106027 3.584229 3.866853 4.601863 3.126497 12 H 4.007786 4.330085 4.371149 5.402424 3.930110 13 H 3.621813 3.243236 3.529320 4.197081 2.510863 14 H 3.037060 4.309106 4.774863 5.229143 3.782237 11 12 13 14 11 C 0.000000 12 H 1.096105 0.000000 13 H 1.101586 1.770771 0.000000 14 H 1.099477 1.778441 1.763588 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836743 -0.267832 0.467491 2 6 0 1.155841 -0.501803 0.190570 3 1 0 -0.740917 -0.306894 1.545686 4 1 0 1.905011 -1.140812 0.653662 5 7 0 -0.004389 -0.983691 -0.398166 6 1 0 -0.163228 -1.913715 -0.738751 7 6 0 1.648684 0.882784 -0.101147 8 1 0 1.719907 1.477839 0.819455 9 1 0 2.650585 0.844748 -0.551361 10 1 0 1.002535 1.435685 -0.796416 11 6 0 -1.921700 0.568174 -0.109934 12 1 0 -2.614179 0.933488 0.657181 13 1 0 -1.502127 1.449457 -0.620610 14 1 0 -2.503358 0.018110 -0.863560 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0622188 3.5027791 2.8746022 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3745031090 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.014204 -0.008468 0.000227 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.855677799334E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0046 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 -0.003959622 0.000056375 -0.002560219 2 6 0.007344778 0.002550157 -0.000130372 3 1 0.001359891 0.000751379 0.000291592 4 1 -0.003813964 -0.001349752 -0.002631672 5 7 0.001803151 0.000141842 0.006477031 6 1 0.000174969 0.000155221 -0.000281362 7 6 -0.002572018 -0.001504570 -0.001078246 8 1 0.000009065 -0.000135764 -0.000052737 9 1 -0.000133050 0.000005836 -0.000038136 10 1 -0.000741830 -0.000681472 0.000003235 11 6 0.001557581 0.000105735 -0.000150967 12 1 -0.000147720 -0.000481602 0.000055379 13 1 -0.000493956 0.000356176 -0.000016911 14 1 -0.000387275 0.000030438 0.000113384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007344778 RMS 0.002001197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004915526 RMS 0.001418363 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04992 -0.00022 0.00293 0.01144 0.01586 Eigenvalues --- 0.02478 0.04194 0.04518 0.04599 0.04636 Eigenvalues --- 0.04688 0.08154 0.08817 0.10027 0.10739 Eigenvalues --- 0.11035 0.11384 0.11790 0.11960 0.12508 Eigenvalues --- 0.13987 0.18944 0.23123 0.25010 0.25630 Eigenvalues --- 0.25948 0.26018 0.26034 0.27461 0.27586 Eigenvalues --- 0.27775 0.36483 0.37567 0.40529 0.51380 Eigenvalues --- 0.88740 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.50660 0.41078 0.40104 0.35568 0.34739 D14 D1 D17 D16 D15 1 0.17480 0.14343 0.14316 0.13932 0.13265 RFO step: Lambda0=3.205587224D-04 Lambda=-8.44381834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09427234 RMS(Int)= 0.03812624 Iteration 2 RMS(Cart)= 0.04835096 RMS(Int)= 0.00219689 Iteration 3 RMS(Cart)= 0.00228047 RMS(Int)= 0.00015382 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00015379 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04686 -0.00046 0.00000 -0.00055 -0.00055 2.04630 R2 2.64199 0.00126 0.00000 0.00790 0.00790 2.64989 R3 2.80893 -0.00017 0.00000 -0.00117 -0.00117 2.80776 R4 2.05628 -0.00155 0.00000 -0.00368 -0.00368 2.05260 R5 2.62186 -0.00336 0.00000 0.00401 0.00401 2.62587 R6 2.83148 -0.00392 0.00000 -0.01303 -0.01303 2.81845 R7 1.89555 0.00001 0.00000 0.00209 0.00209 1.89764 R8 2.07584 -0.00011 0.00000 0.00033 0.00033 2.07617 R9 2.07693 -0.00013 0.00000 0.00034 0.00034 2.07727 R10 2.07578 -0.00040 0.00000 0.00108 0.00108 2.07686 R11 2.07134 -0.00005 0.00000 0.00292 0.00292 2.07426 R12 2.08170 -0.00008 0.00000 -0.00167 -0.00167 2.08002 R13 2.07771 -0.00005 0.00000 -0.00070 -0.00070 2.07701 A1 2.14743 -0.00060 0.00000 0.00085 0.00078 2.14821 A2 2.06184 -0.00001 0.00000 -0.00265 -0.00271 2.05913 A3 2.07374 0.00062 0.00000 0.00218 0.00211 2.07585 A4 2.15600 -0.00420 0.00000 -0.03099 -0.03122 2.12478 A5 1.98129 0.00492 0.00000 0.04126 0.04123 2.02252 A6 2.10993 -0.00051 0.00000 -0.00302 -0.00313 2.10680 A7 1.62811 0.00418 0.00000 -0.00876 -0.00910 1.61901 A8 2.20272 -0.00141 0.00000 -0.01090 -0.01126 2.19146 A9 2.21246 -0.00215 0.00000 -0.01085 -0.01121 2.20124 A10 1.93771 0.00008 0.00000 0.00323 0.00323 1.94094 A11 1.92582 0.00028 0.00000 0.00421 0.00421 1.93003 A12 1.97672 -0.00129 0.00000 -0.00824 -0.00823 1.96849 A13 1.87857 0.00005 0.00000 -0.00171 -0.00172 1.87685 A14 1.87122 0.00040 0.00000 0.00040 0.00040 1.87162 A15 1.86959 0.00055 0.00000 0.00221 0.00222 1.87181 A16 1.95704 -0.00083 0.00000 -0.01108 -0.01108 1.94596 A17 1.93053 0.00097 0.00000 0.00594 0.00591 1.93644 A18 1.95092 0.00014 0.00000 0.00619 0.00615 1.95707 A19 1.87385 -0.00008 0.00000 -0.00013 -0.00013 1.87372 A20 1.88833 -0.00013 0.00000 -0.00604 -0.00605 1.88229 A21 1.85874 -0.00005 0.00000 0.00553 0.00546 1.86421 D1 -0.90784 0.00067 0.00000 0.00016 0.00009 -0.90775 D2 1.56563 0.00102 0.00000 -0.03937 -0.03928 1.52635 D3 2.25410 0.00024 0.00000 -0.02225 -0.02234 2.23176 D4 -1.55561 0.00059 0.00000 -0.06178 -0.06171 -1.61732 D5 -0.16050 -0.00053 0.00000 -0.32203 -0.32202 -0.48252 D6 1.93061 -0.00052 0.00000 -0.32553 -0.32555 1.60506 D7 -2.28454 0.00014 0.00000 -0.31069 -0.31065 -2.59520 D8 2.96175 -0.00013 0.00000 -0.30069 -0.30070 2.66105 D9 -1.23033 -0.00013 0.00000 -0.30419 -0.30423 -1.53456 D10 0.83770 0.00054 0.00000 -0.28935 -0.28933 0.54837 D11 2.09345 -0.00021 0.00000 -0.05816 -0.05776 2.03569 D12 -0.37431 -0.00103 0.00000 -0.01827 -0.01802 -0.39233 D13 -1.35173 0.00148 0.00000 -0.02129 -0.02154 -1.37327 D14 2.46370 0.00067 0.00000 0.01860 0.01820 2.48190 D15 -1.30316 -0.00002 0.00000 0.02361 0.02384 -1.27932 D16 0.77813 0.00028 0.00000 0.02627 0.02652 0.80465 D17 2.87375 0.00032 0.00000 0.02652 0.02676 2.90051 D18 2.11367 -0.00015 0.00000 0.00124 0.00099 2.11467 D19 -2.08822 0.00015 0.00000 0.00390 0.00367 -2.08455 D20 0.00740 0.00018 0.00000 0.00415 0.00391 0.01131 Item Value Threshold Converged? Maximum Force 0.004916 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.515735 0.001800 NO RMS Displacement 0.139216 0.001200 NO Predicted change in Energy=-4.002406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895959 0.120327 -0.104209 2 6 0 0.890874 -0.533581 0.577431 3 1 0 -1.364911 -0.010066 0.863086 4 1 0 1.125860 -1.362903 1.238355 5 7 0 0.132945 -0.708524 -0.574000 6 1 0 0.006481 -1.569996 -1.074263 7 6 0 1.691564 0.708166 0.780931 8 1 0 1.386364 1.232187 1.697071 9 1 0 2.759861 0.467713 0.877167 10 1 0 1.591416 1.420199 -0.050237 11 6 0 -1.371109 1.234494 -0.964720 12 1 0 -2.419115 1.485258 -0.755821 13 1 0 -0.775603 2.144475 -0.794860 14 1 0 -1.288658 0.995703 -2.034401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.021139 0.000000 3 H 1.082857 2.333288 0.000000 4 H 2.844327 1.086191 2.859184 0.000000 5 N 1.402262 1.389553 2.190122 2.167654 0.000000 6 H 2.147695 2.141122 2.840320 2.577615 1.004186 7 C 2.797196 1.491460 3.140804 2.195127 2.504425 8 H 3.112850 2.148730 3.131810 2.648164 3.239626 9 H 3.801156 2.141388 4.152374 2.480236 3.223369 10 H 2.807065 2.168406 3.408766 3.102074 2.633045 11 C 1.485804 3.258970 2.211299 4.223134 2.488003 12 H 2.146542 4.099915 2.442990 4.965441 3.370274 13 H 2.142115 3.439813 2.781746 4.477859 3.002306 14 H 2.155489 3.729710 3.068031 4.701473 2.656711 6 7 8 9 10 6 H 0.000000 7 C 3.386927 0.000000 8 H 4.175715 1.098661 0.000000 9 H 3.942263 1.099243 1.772894 0.000000 10 H 3.535805 1.099027 1.769316 1.769907 0.000000 11 C 3.126487 3.564307 3.832595 4.587528 3.106014 12 H 3.914013 4.456811 4.534578 5.524839 4.072646 13 H 3.806181 3.260830 3.422877 4.255197 2.584921 14 H 3.030191 4.109805 4.597341 5.014629 3.523057 11 12 13 14 11 C 0.000000 12 H 1.097651 0.000000 13 H 1.100701 1.771221 0.000000 14 H 1.099107 1.775490 1.766172 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839286 -0.283370 0.461207 2 6 0 1.153216 -0.493432 0.195103 3 1 0 -0.747438 -0.333236 1.539009 4 1 0 1.859991 -1.148860 0.695798 5 7 0 0.004103 -0.984996 -0.412152 6 1 0 -0.139755 -1.925563 -0.733135 7 6 0 1.639528 0.885607 -0.098508 8 1 0 1.693331 1.491295 0.816535 9 1 0 2.647840 0.855009 -0.535206 10 1 0 0.993693 1.422831 -0.807132 11 6 0 -1.911099 0.573765 -0.108136 12 1 0 -2.759697 0.668023 0.581671 13 1 0 -1.537456 1.589289 -0.309742 14 1 0 -2.293386 0.180764 -1.060734 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9932045 3.5313183 2.8905452 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4461031270 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.011768 0.004249 -0.002329 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851801883813E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0046 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 -0.000215112 -0.000120380 -0.000436840 2 6 0.000426364 0.000478155 0.000229271 3 1 0.000368513 0.000088792 0.000168172 4 1 -0.000630135 -0.000044382 -0.000354719 5 7 0.000549274 0.000191600 0.000204097 6 1 -0.000127151 -0.000103169 0.000184251 7 6 -0.000464166 -0.000148465 -0.000218178 8 1 0.000041512 -0.000099432 0.000054088 9 1 -0.000011483 0.000018525 -0.000100876 10 1 -0.000203700 -0.000137168 0.000006647 11 6 0.000295534 -0.000073975 0.000311565 12 1 0.000022948 -0.000119003 -0.000014685 13 1 -0.000038498 0.000020730 0.000016466 14 1 -0.000013900 0.000048174 -0.000049257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630135 RMS 0.000240772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868565 RMS 0.000276087 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04983 0.00020 0.00188 0.01134 0.01585 Eigenvalues --- 0.02484 0.04188 0.04519 0.04599 0.04636 Eigenvalues --- 0.04690 0.08158 0.08941 0.10022 0.10742 Eigenvalues --- 0.11029 0.11372 0.11787 0.11960 0.12509 Eigenvalues --- 0.13987 0.18926 0.23117 0.25009 0.25630 Eigenvalues --- 0.25949 0.26019 0.26034 0.27461 0.27585 Eigenvalues --- 0.27775 0.36491 0.37564 0.40521 0.51377 Eigenvalues --- 0.88746 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.50384 0.40874 0.39860 0.35873 0.34167 D14 D1 D17 D16 D15 1 0.17782 0.14915 0.14667 0.14303 0.13625 RFO step: Lambda0=1.038000710D-08 Lambda=-1.10915168D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06922591 RMS(Int)= 0.00414844 Iteration 2 RMS(Cart)= 0.00431917 RMS(Int)= 0.00003737 Iteration 3 RMS(Cart)= 0.00001368 RMS(Int)= 0.00003563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04630 -0.00002 0.00000 0.00054 0.00054 2.04685 R2 2.64989 -0.00040 0.00000 0.00268 0.00268 2.65257 R3 2.80776 -0.00033 0.00000 -0.00181 -0.00181 2.80595 R4 2.05260 -0.00032 0.00000 -0.00155 -0.00155 2.05105 R5 2.62587 -0.00077 0.00000 0.00135 0.00135 2.62722 R6 2.81845 -0.00068 0.00000 -0.00436 -0.00436 2.81409 R7 1.89764 0.00001 0.00000 0.00132 0.00132 1.89896 R8 2.07617 -0.00001 0.00000 0.00000 0.00000 2.07617 R9 2.07727 -0.00002 0.00000 0.00061 0.00061 2.07788 R10 2.07686 -0.00008 0.00000 -0.00033 -0.00033 2.07653 R11 2.07426 -0.00005 0.00000 0.00100 0.00100 2.07526 R12 2.08002 0.00000 0.00000 0.00002 0.00002 2.08004 R13 2.07701 0.00004 0.00000 -0.00017 -0.00017 2.07684 A1 2.14821 -0.00030 0.00000 -0.00149 -0.00158 2.14662 A2 2.05913 0.00006 0.00000 -0.00082 -0.00092 2.05821 A3 2.07585 0.00024 0.00000 0.00227 0.00218 2.07802 A4 2.12478 -0.00041 0.00000 -0.00778 -0.00779 2.11699 A5 2.02252 0.00087 0.00000 0.01092 0.01092 2.03344 A6 2.10680 -0.00043 0.00000 -0.00202 -0.00202 2.10478 A7 1.61901 -0.00082 0.00000 -0.00238 -0.00249 1.61652 A8 2.19146 0.00032 0.00000 -0.00840 -0.00851 2.18295 A9 2.20124 0.00025 0.00000 -0.00733 -0.00745 2.19379 A10 1.94094 -0.00002 0.00000 -0.00028 -0.00028 1.94065 A11 1.93003 0.00008 0.00000 0.00049 0.00049 1.93052 A12 1.96849 -0.00031 0.00000 -0.00077 -0.00077 1.96772 A13 1.87685 0.00002 0.00000 -0.00011 -0.00011 1.87675 A14 1.87162 0.00014 0.00000 0.00184 0.00184 1.87347 A15 1.87181 0.00010 0.00000 -0.00114 -0.00114 1.87067 A16 1.94596 -0.00014 0.00000 -0.00402 -0.00402 1.94194 A17 1.93644 0.00005 0.00000 -0.00005 -0.00005 1.93639 A18 1.95707 0.00010 0.00000 0.00448 0.00447 1.96155 A19 1.87372 0.00004 0.00000 0.00009 0.00008 1.87381 A20 1.88229 -0.00002 0.00000 -0.00172 -0.00172 1.88057 A21 1.86421 -0.00003 0.00000 0.00123 0.00122 1.86543 D1 -0.90775 0.00026 0.00000 0.01568 0.01565 -0.89210 D2 1.52635 -0.00002 0.00000 -0.00594 -0.00592 1.52043 D3 2.23176 0.00006 0.00000 -0.01039 -0.01041 2.22135 D4 -1.61732 -0.00022 0.00000 -0.03201 -0.03197 -1.64930 D5 -0.48252 -0.00015 0.00000 -0.16461 -0.16462 -0.64713 D6 1.60506 -0.00016 0.00000 -0.16720 -0.16720 1.43786 D7 -2.59520 -0.00010 0.00000 -0.16268 -0.16268 -2.75788 D8 2.66105 0.00004 0.00000 -0.13988 -0.13988 2.52117 D9 -1.53456 0.00003 0.00000 -0.14247 -0.14247 -1.67702 D10 0.54837 0.00010 0.00000 -0.13795 -0.13794 0.41043 D11 2.03569 -0.00014 0.00000 -0.01858 -0.01855 2.01714 D12 -0.39233 0.00009 0.00000 0.00387 0.00386 -0.38847 D13 -1.37327 0.00009 0.00000 -0.01193 -0.01192 -1.38519 D14 2.48190 0.00033 0.00000 0.01052 0.01049 2.49239 D15 -1.27932 0.00008 0.00000 0.05789 0.05790 -1.22142 D16 0.80465 0.00015 0.00000 0.05789 0.05790 0.86255 D17 2.90051 0.00013 0.00000 0.05625 0.05626 2.95677 D18 2.11467 0.00004 0.00000 0.05423 0.05422 2.16889 D19 -2.08455 0.00011 0.00000 0.05423 0.05422 -2.03032 D20 0.01131 0.00009 0.00000 0.05259 0.05259 0.06390 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.246761 0.001800 NO RMS Displacement 0.069212 0.001200 NO Predicted change in Energy=-6.441961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900760 0.122776 -0.100356 2 6 0 0.884307 -0.530278 0.584192 3 1 0 -1.356637 0.012320 0.875952 4 1 0 1.098478 -1.353665 1.258131 5 7 0 0.124036 -0.716522 -0.564781 6 1 0 -0.016367 -1.590960 -1.039587 7 6 0 1.699110 0.703416 0.762155 8 1 0 1.438641 1.220104 1.696095 9 1 0 2.769747 0.456983 0.807481 10 1 0 1.565963 1.422432 -0.058067 11 6 0 -1.366320 1.237999 -0.963083 12 1 0 -2.447228 1.399830 -0.856083 13 1 0 -0.864883 2.179979 -0.693272 14 1 0 -1.158077 1.059036 -2.027248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020285 0.000000 3 H 1.083144 2.324084 0.000000 4 H 2.832370 1.085371 2.835412 0.000000 5 N 1.403681 1.390265 2.190734 2.162983 0.000000 6 H 2.145041 2.138439 2.834805 2.564897 1.004886 7 C 2.800070 1.489152 3.134988 2.199621 2.501567 8 H 3.147088 2.146497 3.153562 2.632834 3.254269 9 H 3.795852 2.139960 4.150838 2.504931 3.203124 10 H 2.788480 2.165693 3.376744 3.107674 2.628885 11 C 1.484845 3.253642 2.210075 4.210195 2.489972 12 H 2.143257 4.110819 2.472755 4.962224 3.342933 13 H 2.141243 3.469449 2.720852 4.488809 3.063363 14 H 2.157709 3.676530 3.092509 4.659065 2.633483 6 7 8 9 10 6 H 0.000000 7 C 3.384272 0.000000 8 H 4.183669 1.098660 0.000000 9 H 3.920225 1.099567 1.773086 0.000000 10 H 3.542271 1.098852 1.770376 1.769282 0.000000 11 C 3.135480 3.557961 3.865146 4.566392 3.074306 12 H 3.858443 4.505086 4.652514 5.556369 4.091826 13 H 3.880708 3.297358 3.454947 4.293194 2.624191 14 H 3.049829 4.008835 4.542265 4.881185 3.380847 11 12 13 14 11 C 0.000000 12 H 1.098180 0.000000 13 H 1.100711 1.771709 0.000000 14 H 1.099018 1.774733 1.766909 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842399 -0.290821 0.457595 2 6 0 1.151241 -0.490130 0.198315 3 1 0 -0.743576 -0.336438 1.535256 4 1 0 1.844988 -1.148709 0.711170 5 7 0 0.007399 -0.984792 -0.417943 6 1 0 -0.129666 -1.931238 -0.726568 7 6 0 1.636854 0.886108 -0.097864 8 1 0 1.733976 1.479461 0.821675 9 1 0 2.626183 0.852818 -0.576580 10 1 0 0.967607 1.436471 -0.773649 11 6 0 -1.907559 0.576041 -0.106985 12 1 0 -2.813873 0.548122 0.512542 13 1 0 -1.576217 1.624494 -0.157223 14 1 0 -2.190043 0.281374 -1.127384 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9732182 3.5400314 2.8955721 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4731569901 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005875 0.001126 -0.000771 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851193884615E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0046 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 0.001202302 0.000098604 0.001016681 2 6 -0.001262214 -0.000095283 0.000228078 3 1 -0.000459253 -0.000181426 -0.000051802 4 1 0.000277413 0.000121105 0.000358679 5 7 0.000124053 -0.000423233 -0.001911514 6 1 -0.000164181 -0.000179050 0.000241696 7 6 0.000332548 0.000324697 0.000218421 8 1 0.000039869 0.000001993 0.000004107 9 1 0.000022529 0.000007676 -0.000043217 10 1 -0.000104432 0.000128091 -0.000098532 11 6 0.000101377 0.000307476 0.000125167 12 1 -0.000037929 -0.000040079 -0.000019758 13 1 -0.000051321 -0.000005821 -0.000071985 14 1 -0.000020761 -0.000064752 0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911514 RMS 0.000463347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978092 RMS 0.000354382 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04710 0.00024 0.00092 0.01141 0.01495 Eigenvalues --- 0.02525 0.04190 0.04514 0.04597 0.04636 Eigenvalues --- 0.04683 0.08146 0.09056 0.10010 0.10743 Eigenvalues --- 0.11026 0.11342 0.11791 0.11960 0.12507 Eigenvalues --- 0.13986 0.18894 0.23112 0.25009 0.25630 Eigenvalues --- 0.25948 0.26019 0.26034 0.27460 0.27582 Eigenvalues --- 0.27773 0.36505 0.37560 0.40522 0.51369 Eigenvalues --- 0.88757 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.51099 0.43442 0.40901 0.37472 0.35643 D14 D1 D3 R5 A9 1 0.17083 0.16161 0.10190 -0.09170 -0.08728 RFO step: Lambda0=3.163730306D-05 Lambda=-3.91534086D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02342380 RMS(Int)= 0.00042415 Iteration 2 RMS(Cart)= 0.00044642 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04685 0.00017 0.00000 0.00008 0.00008 2.04693 R2 2.65257 -0.00014 0.00000 -0.00086 -0.00086 2.65171 R3 2.80595 0.00013 0.00000 0.00053 0.00053 2.80648 R4 2.05105 0.00019 0.00000 0.00032 0.00032 2.05138 R5 2.62722 0.00024 0.00000 -0.00133 -0.00133 2.62589 R6 2.81409 0.00055 0.00000 0.00199 0.00199 2.81608 R7 1.89896 0.00006 0.00000 0.00023 0.00023 1.89918 R8 2.07617 -0.00001 0.00000 -0.00040 -0.00040 2.07577 R9 2.07788 0.00002 0.00000 0.00009 0.00009 2.07797 R10 2.07653 0.00017 0.00000 0.00102 0.00102 2.07755 R11 2.07526 0.00003 0.00000 0.00025 0.00025 2.07551 R12 2.08004 -0.00005 0.00000 -0.00050 -0.00050 2.07954 R13 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A1 2.14662 0.00014 0.00000 0.00155 0.00154 2.14816 A2 2.05821 -0.00014 0.00000 -0.00091 -0.00092 2.05728 A3 2.07802 0.00000 0.00000 -0.00039 -0.00041 2.07762 A4 2.11699 0.00059 0.00000 0.00402 0.00401 2.12101 A5 2.03344 -0.00024 0.00000 -0.00449 -0.00449 2.02895 A6 2.10478 -0.00035 0.00000 0.00011 0.00011 2.10488 A7 1.61652 -0.00198 0.00000 0.00387 0.00387 1.62039 A8 2.18295 0.00072 0.00000 -0.00142 -0.00142 2.18153 A9 2.19379 0.00085 0.00000 -0.00113 -0.00113 2.19266 A10 1.94065 0.00004 0.00000 -0.00058 -0.00058 1.94007 A11 1.93052 0.00002 0.00000 -0.00074 -0.00074 1.92978 A12 1.96772 -0.00006 0.00000 0.00055 0.00055 1.96827 A13 1.87675 -0.00001 0.00000 0.00100 0.00100 1.87775 A14 1.87347 -0.00002 0.00000 -0.00016 -0.00016 1.87331 A15 1.87067 0.00002 0.00000 0.00000 0.00000 1.87067 A16 1.94194 -0.00004 0.00000 -0.00045 -0.00045 1.94149 A17 1.93639 0.00015 0.00000 0.00079 0.00079 1.93717 A18 1.96155 -0.00010 0.00000 -0.00018 -0.00018 1.96136 A19 1.87381 -0.00001 0.00000 0.00027 0.00027 1.87407 A20 1.88057 0.00000 0.00000 -0.00077 -0.00077 1.87979 A21 1.86543 0.00000 0.00000 0.00036 0.00036 1.86579 D1 -0.89210 -0.00012 0.00000 0.00010 0.00009 -0.89201 D2 1.52043 -0.00043 0.00000 0.00147 0.00147 1.52190 D3 2.22135 0.00002 0.00000 0.01092 0.01092 2.23228 D4 -1.64930 -0.00029 0.00000 0.01229 0.01230 -1.63700 D5 -0.64713 0.00002 0.00000 -0.01563 -0.01563 -0.66276 D6 1.43786 0.00008 0.00000 -0.01507 -0.01507 1.42279 D7 -2.75788 0.00012 0.00000 -0.01418 -0.01419 -2.77206 D8 2.52117 -0.00012 0.00000 -0.02594 -0.02594 2.49523 D9 -1.67702 -0.00006 0.00000 -0.02538 -0.02538 -1.70240 D10 0.41043 -0.00002 0.00000 -0.02450 -0.02449 0.38593 D11 2.01714 -0.00011 0.00000 0.01724 0.01724 2.03438 D12 -0.38847 0.00030 0.00000 0.01601 0.01601 -0.37246 D13 -1.38519 -0.00018 0.00000 0.01492 0.01492 -1.37027 D14 2.49239 0.00023 0.00000 0.01370 0.01369 2.50608 D15 -1.22142 0.00006 0.00000 0.03450 0.03450 -1.18692 D16 0.86255 0.00008 0.00000 0.03489 0.03489 0.89744 D17 2.95677 0.00009 0.00000 0.03474 0.03474 2.99151 D18 2.16889 0.00000 0.00000 0.03551 0.03551 2.20440 D19 -2.03032 0.00003 0.00000 0.03590 0.03590 -1.99442 D20 0.06390 0.00004 0.00000 0.03575 0.03575 0.09965 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.073260 0.001800 NO RMS Displacement 0.023424 0.001200 NO Predicted change in Energy=-3.957824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897740 0.131791 -0.097582 2 6 0 0.885681 -0.534674 0.586872 3 1 0 -1.354960 0.030674 0.879159 4 1 0 1.110126 -1.358810 1.256816 5 7 0 0.120145 -0.717110 -0.558357 6 1 0 -0.028513 -1.592041 -1.029984 7 6 0 1.698262 0.701405 0.767230 8 1 0 1.466608 1.192339 1.722169 9 1 0 2.771381 0.461477 0.768713 10 1 0 1.531769 1.440197 -0.029720 11 6 0 -1.364654 1.237967 -0.971632 12 1 0 -2.448703 1.387973 -0.878738 13 1 0 -0.877210 2.186749 -0.701097 14 1 0 -1.142182 1.055514 -2.032317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023176 0.000000 3 H 1.083189 2.329274 0.000000 4 H 2.843908 1.085542 2.854810 0.000000 5 N 1.403224 1.389560 2.191248 2.164878 0.000000 6 H 2.143951 2.137288 2.835047 2.565219 1.005005 7 C 2.794922 1.490205 3.128031 2.197745 2.501964 8 H 3.166449 2.146847 3.165656 2.617632 3.264929 9 H 3.784390 2.140385 4.150238 2.512261 3.190491 10 H 2.760261 2.167425 3.338565 3.109244 2.631751 11 C 1.485125 3.261165 2.209768 4.223005 2.489528 12 H 2.143288 4.118579 2.475628 4.977014 3.336615 13 H 2.141846 3.488952 2.715532 4.511532 3.073677 14 H 2.157826 3.674380 3.093907 4.660498 2.628349 6 7 8 9 10 6 H 0.000000 7 C 3.386979 0.000000 8 H 4.190765 1.098448 0.000000 9 H 3.910455 1.099614 1.773604 0.000000 10 H 3.553797 1.099392 1.770535 1.769753 0.000000 11 C 3.130116 3.562724 3.908285 4.553957 3.052435 12 H 3.841963 4.514189 4.704535 5.551735 4.070345 13 H 3.886864 3.315915 3.514904 4.295244 2.609840 14 H 3.042117 4.003871 4.573912 4.849188 3.362794 11 12 13 14 11 C 0.000000 12 H 1.098313 0.000000 13 H 1.100445 1.771776 0.000000 14 H 1.099016 1.774337 1.766933 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839110 -0.283782 0.459619 2 6 0 1.155715 -0.492389 0.194295 3 1 0 -0.739594 -0.322100 1.537546 4 1 0 1.859435 -1.149929 0.695116 5 7 0 0.007033 -0.984859 -0.413061 6 1 0 -0.134767 -1.932607 -0.715884 7 6 0 1.636485 0.887465 -0.098234 8 1 0 1.776246 1.463063 0.826829 9 1 0 2.603964 0.856982 -0.619967 10 1 0 0.941951 1.454102 -0.734795 11 6 0 -1.912170 0.571333 -0.108637 12 1 0 -2.822806 0.526579 0.503762 13 1 0 -1.596041 1.624541 -0.151004 14 1 0 -2.183139 0.277629 -1.132429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9970465 3.5327655 2.8906418 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4567235237 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000139 -0.001079 -0.000654 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851181787647E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0046 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 -0.000264238 -0.000211310 -0.000340279 2 6 0.000126237 -0.000025155 -0.000083566 3 1 0.000167449 0.000023596 0.000008147 4 1 -0.000073852 0.000016569 0.000085317 5 7 -0.000070791 0.000007268 0.000345626 6 1 0.000049185 0.000030335 -0.000099577 7 6 0.000012137 0.000076004 -0.000131102 8 1 0.000004847 0.000001939 0.000007714 9 1 0.000000460 0.000019494 0.000001921 10 1 0.000004005 -0.000090330 0.000107428 11 6 0.000105368 0.000161704 0.000095240 12 1 -0.000002003 -0.000022343 0.000027196 13 1 -0.000028279 0.000030197 -0.000025304 14 1 -0.000030525 -0.000017968 0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345626 RMS 0.000112094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248776 RMS 0.000061652 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04815 -0.00014 0.00038 0.01177 0.01534 Eigenvalues --- 0.02555 0.04193 0.04514 0.04596 0.04635 Eigenvalues --- 0.04683 0.08147 0.09124 0.10016 0.10744 Eigenvalues --- 0.11034 0.11359 0.11796 0.11960 0.12508 Eigenvalues --- 0.13988 0.18928 0.23117 0.25011 0.25633 Eigenvalues --- 0.25949 0.26019 0.26034 0.27460 0.27584 Eigenvalues --- 0.27773 0.36524 0.37564 0.40529 0.51369 Eigenvalues --- 0.88768 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.50500 0.44082 0.40499 0.37852 0.35597 D1 D14 D3 R5 A9 1 0.16756 0.16535 0.10525 -0.09172 -0.08683 RFO step: Lambda0=5.685628742D-09 Lambda=-1.54615340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08592294 RMS(Int)= 0.03456603 Iteration 2 RMS(Cart)= 0.04588080 RMS(Int)= 0.00206131 Iteration 3 RMS(Cart)= 0.00213168 RMS(Int)= 0.00016125 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00016123 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04693 -0.00007 0.00000 0.00265 0.00265 2.04958 R2 2.65171 -0.00006 0.00000 0.00004 0.00004 2.65175 R3 2.80648 0.00004 0.00000 -0.00053 -0.00053 2.80595 R4 2.05138 0.00002 0.00000 0.00173 0.00173 2.05311 R5 2.62589 0.00003 0.00000 -0.00171 -0.00171 2.62418 R6 2.81608 0.00002 0.00000 0.00141 0.00141 2.81748 R7 1.89918 0.00001 0.00000 0.00185 0.00185 1.90103 R8 2.07577 0.00001 0.00000 -0.00041 -0.00041 2.07535 R9 2.07797 0.00000 0.00000 0.00250 0.00250 2.08047 R10 2.07755 -0.00014 0.00000 -0.00564 -0.00564 2.07191 R11 2.07551 0.00000 0.00000 0.00072 0.00072 2.07623 R12 2.07954 0.00001 0.00000 0.00000 0.00000 2.07954 R13 2.07684 0.00000 0.00000 0.00045 0.00045 2.07729 A1 2.14816 -0.00021 0.00000 -0.01701 -0.01762 2.13054 A2 2.05728 -0.00004 0.00000 -0.00325 -0.00389 2.05339 A3 2.07762 0.00025 0.00000 0.01928 0.01866 2.09628 A4 2.12101 0.00004 0.00000 0.00766 0.00763 2.12864 A5 2.02895 0.00001 0.00000 -0.01298 -0.01298 2.01597 A6 2.10488 -0.00005 0.00000 0.00296 0.00294 2.10783 A7 1.62039 0.00002 0.00000 0.01245 0.01244 1.63283 A8 2.18153 -0.00001 0.00000 -0.01305 -0.01306 2.16846 A9 2.19266 0.00003 0.00000 -0.00885 -0.00886 2.18380 A10 1.94007 0.00000 0.00000 -0.00614 -0.00616 1.93391 A11 1.92978 0.00003 0.00000 -0.00536 -0.00536 1.92442 A12 1.96827 -0.00002 0.00000 0.01290 0.01291 1.98118 A13 1.87775 -0.00001 0.00000 0.00193 0.00190 1.87965 A14 1.87331 0.00000 0.00000 0.00399 0.00398 1.87729 A15 1.87067 0.00000 0.00000 -0.00753 -0.00751 1.86315 A16 1.94149 -0.00007 0.00000 -0.00557 -0.00557 1.93592 A17 1.93717 0.00009 0.00000 0.00343 0.00343 1.94060 A18 1.96136 0.00000 0.00000 0.00188 0.00188 1.96324 A19 1.87407 -0.00001 0.00000 -0.00040 -0.00040 1.87367 A20 1.87979 0.00001 0.00000 -0.00125 -0.00125 1.87854 A21 1.86579 -0.00001 0.00000 0.00197 0.00196 1.86775 D1 -0.89201 0.00002 0.00000 0.05405 0.05387 -0.83815 D2 1.52190 0.00009 0.00000 0.04341 0.04323 1.56512 D3 2.23228 -0.00008 0.00000 -0.01377 -0.01359 2.21869 D4 -1.63700 -0.00002 0.00000 -0.02441 -0.02423 -1.66122 D5 -0.66276 -0.00005 0.00000 0.00535 0.00524 -0.65753 D6 1.42279 -0.00006 0.00000 0.00344 0.00332 1.42611 D7 -2.77206 -0.00001 0.00000 0.00960 0.00949 -2.76257 D8 2.49523 0.00005 0.00000 0.06979 0.06991 2.56514 D9 -1.70240 0.00004 0.00000 0.06788 0.06799 -1.63441 D10 0.38593 0.00009 0.00000 0.07404 0.07416 0.46009 D11 2.03438 -0.00004 0.00000 -0.01019 -0.01016 2.02422 D12 -0.37246 -0.00008 0.00000 0.00313 0.00315 -0.36930 D13 -1.37027 -0.00001 0.00000 -0.02287 -0.02290 -1.39316 D14 2.50608 -0.00005 0.00000 -0.00955 -0.00958 2.49650 D15 -1.18692 0.00002 0.00000 0.30020 0.30021 -0.88671 D16 0.89744 0.00002 0.00000 0.29512 0.29516 1.19260 D17 2.99151 0.00003 0.00000 0.29045 0.29046 -3.00121 D18 2.20440 -0.00002 0.00000 0.30937 0.30934 2.51373 D19 -1.99442 -0.00001 0.00000 0.30429 0.30428 -1.69014 D20 0.09965 0.00000 0.00000 0.29962 0.29959 0.39923 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.451467 0.001800 NO RMS Displacement 0.128321 0.001200 NO Predicted change in Energy=-7.943214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908756 0.126064 -0.134488 2 6 0 0.866549 -0.522524 0.618318 3 1 0 -1.356130 0.054061 0.850912 4 1 0 1.072766 -1.331619 1.313465 5 7 0 0.132562 -0.720875 -0.543699 6 1 0 -0.004591 -1.608282 -0.997241 7 6 0 1.694266 0.704540 0.797553 8 1 0 1.675983 1.038023 1.843767 9 1 0 2.742359 0.499899 0.529807 10 1 0 1.368047 1.546857 0.176109 11 6 0 -1.360754 1.231015 -1.017410 12 1 0 -2.438757 1.409261 -0.902234 13 1 0 -0.844594 2.171734 -0.773262 14 1 0 -1.168939 1.025298 -2.080068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.034475 0.000000 3 H 1.084593 2.307997 0.000000 4 H 2.854441 1.086458 2.834360 0.000000 5 N 1.403247 1.388655 2.182125 2.169343 0.000000 6 H 2.137712 2.132553 2.829436 2.564489 1.005983 7 C 2.824722 1.490948 3.119437 2.190518 2.503933 8 H 3.380242 2.142945 3.338809 2.502057 3.343032 9 H 3.729837 2.138188 4.135153 2.599254 3.074694 10 H 2.701657 2.174715 3.178826 3.109082 2.680886 11 C 1.484847 3.272824 2.208137 4.233449 2.502852 12 H 2.139378 4.119335 2.466207 4.975193 3.358231 13 H 2.144042 3.481886 2.717379 4.506016 3.061817 14 H 2.159074 3.717559 3.093378 4.700677 2.665231 6 7 8 9 10 6 H 0.000000 7 C 3.384751 0.000000 8 H 4.230671 1.098230 0.000000 9 H 3.784447 1.100939 1.775733 0.000000 10 H 3.635352 1.096407 1.770542 1.763507 0.000000 11 C 3.146616 3.592271 4.176763 4.445666 2.995096 12 H 3.878113 4.524134 4.960789 5.451757 3.958979 13 H 3.878698 3.326549 3.806238 4.166444 2.487480 14 H 3.076356 4.072042 4.846671 4.731357 3.434917 11 12 13 14 11 C 0.000000 12 H 1.098694 0.000000 13 H 1.100447 1.771823 0.000000 14 H 1.099252 1.774023 1.768405 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855698 -0.293730 0.448274 2 6 0 1.154288 -0.489135 0.201574 3 1 0 -0.728008 -0.310665 1.525190 4 1 0 1.857169 -1.141303 0.712481 5 7 0 0.011310 -0.979969 -0.415714 6 1 0 -0.122403 -1.931514 -0.713515 7 6 0 1.653234 0.883564 -0.097889 8 1 0 2.077037 1.349475 0.801793 9 1 0 2.447292 0.842910 -0.859390 10 1 0 0.878414 1.555874 -0.484878 11 6 0 -1.925695 0.574336 -0.105204 12 1 0 -2.814013 0.562600 0.541234 13 1 0 -1.589803 1.619412 -0.182517 14 1 0 -2.241623 0.262782 -1.110927 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0413576 3.4858591 2.8612107 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3144527093 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003237 -0.004610 0.001961 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.854381029416E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0046 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 0.000417916 0.001770737 0.001410399 2 6 0.002255406 -0.000947216 -0.000018448 3 1 -0.001079673 0.000443861 -0.000217408 4 1 -0.000302317 -0.000499231 -0.001048463 5 7 -0.000681808 0.000699768 0.000874220 6 1 0.000215674 0.000278201 -0.000482244 7 6 -0.000453946 -0.000516831 0.000575868 8 1 -0.000087386 0.000363290 -0.000235607 9 1 0.000000469 -0.000134026 0.000255499 10 1 -0.000439946 0.000383511 -0.000655021 11 6 -0.000262267 -0.001837913 -0.000597524 12 1 0.000005748 0.000205334 -0.000154530 13 1 0.000193902 -0.000176131 0.000038731 14 1 0.000218228 -0.000033354 0.000254529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255406 RMS 0.000725640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021027 RMS 0.000839393 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04815 0.00024 0.00090 0.01204 0.01539 Eigenvalues --- 0.02554 0.04193 0.04515 0.04597 0.04636 Eigenvalues --- 0.04683 0.08152 0.09132 0.09983 0.10743 Eigenvalues --- 0.11008 0.11361 0.11805 0.11957 0.12513 Eigenvalues --- 0.13992 0.18959 0.23118 0.25020 0.25635 Eigenvalues --- 0.25949 0.26019 0.26034 0.27461 0.27587 Eigenvalues --- 0.27772 0.36528 0.37562 0.40530 0.51368 Eigenvalues --- 0.88775 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.50207 0.44224 0.40266 0.37524 0.35811 D1 D14 D3 R5 A9 1 0.17222 0.16469 0.10522 -0.09167 -0.08504 RFO step: Lambda0=1.297062597D-04 Lambda=-5.68268152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07085364 RMS(Int)= 0.00474483 Iteration 2 RMS(Cart)= 0.00493237 RMS(Int)= 0.00015074 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00015004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 0.00022 0.00000 -0.00301 -0.00301 2.04657 R2 2.65175 0.00081 0.00000 0.00070 0.00070 2.65246 R3 2.80595 -0.00115 0.00000 0.00066 0.00066 2.80662 R4 2.05311 -0.00036 0.00000 -0.00139 -0.00139 2.05172 R5 2.62418 -0.00062 0.00000 0.00248 0.00248 2.62666 R6 2.81748 -0.00047 0.00000 -0.00106 -0.00106 2.81642 R7 1.90103 -0.00006 0.00000 -0.00140 -0.00140 1.89963 R8 2.07535 -0.00011 0.00000 -0.00018 -0.00018 2.07517 R9 2.08047 -0.00004 0.00000 -0.00144 -0.00144 2.07903 R10 2.07191 0.00080 0.00000 0.00487 0.00487 2.07678 R11 2.07623 0.00001 0.00000 -0.00113 -0.00113 2.07510 R12 2.07954 -0.00005 0.00000 0.00032 0.00032 2.07986 R13 2.07729 -0.00020 0.00000 -0.00027 -0.00027 2.07701 A1 2.13054 0.00256 0.00000 0.01973 0.01915 2.14970 A2 2.05339 0.00050 0.00000 0.00623 0.00565 2.05904 A3 2.09628 -0.00302 0.00000 -0.02140 -0.02198 2.07430 A4 2.12864 -0.00070 0.00000 -0.00739 -0.00740 2.12124 A5 2.01597 0.00143 0.00000 0.01069 0.01069 2.02666 A6 2.10783 -0.00068 0.00000 -0.00196 -0.00196 2.10587 A7 1.63283 0.00275 0.00000 -0.01161 -0.01160 1.62123 A8 2.16846 -0.00057 0.00000 0.01084 0.01084 2.17930 A9 2.18380 -0.00116 0.00000 0.00592 0.00593 2.18973 A10 1.93391 0.00051 0.00000 0.00549 0.00548 1.93940 A11 1.92442 -0.00004 0.00000 0.00299 0.00298 1.92740 A12 1.98118 -0.00061 0.00000 -0.00848 -0.00847 1.97271 A13 1.87965 -0.00008 0.00000 -0.00119 -0.00121 1.87845 A14 1.87729 -0.00005 0.00000 -0.00333 -0.00332 1.87397 A15 1.86315 0.00028 0.00000 0.00463 0.00464 1.86779 A16 1.93592 0.00056 0.00000 0.00671 0.00671 1.94263 A17 1.94060 -0.00038 0.00000 -0.00311 -0.00312 1.93748 A18 1.96324 -0.00031 0.00000 -0.00306 -0.00307 1.96017 A19 1.87367 0.00002 0.00000 0.00017 0.00017 1.87385 A20 1.87854 0.00004 0.00000 0.00199 0.00199 1.88053 A21 1.86775 0.00008 0.00000 -0.00274 -0.00275 1.86500 D1 -0.83815 -0.00034 0.00000 -0.04753 -0.04770 -0.88584 D2 1.56512 0.00045 0.00000 -0.04223 -0.04240 1.52272 D3 2.21869 0.00027 0.00000 0.01767 0.01784 2.23653 D4 -1.66122 0.00105 0.00000 0.02297 0.02314 -1.63809 D5 -0.65753 0.00036 0.00000 0.05347 0.05336 -0.60417 D6 1.42611 0.00051 0.00000 0.05607 0.05594 1.48205 D7 -2.76257 0.00013 0.00000 0.04828 0.04817 -2.71440 D8 2.56514 -0.00032 0.00000 -0.00962 -0.00950 2.55564 D9 -1.63441 -0.00017 0.00000 -0.00702 -0.00691 -1.64132 D10 0.46009 -0.00055 0.00000 -0.01481 -0.01469 0.44540 D11 2.02422 0.00084 0.00000 -0.00204 -0.00202 2.02219 D12 -0.36930 -0.00036 0.00000 -0.01043 -0.01041 -0.37972 D13 -1.39316 0.00126 0.00000 0.00550 0.00549 -1.38768 D14 2.49650 0.00007 0.00000 -0.00289 -0.00290 2.49360 D15 -0.88671 -0.00028 0.00000 -0.16632 -0.16632 -1.05303 D16 1.19260 -0.00008 0.00000 -0.16241 -0.16239 1.03021 D17 -3.00121 -0.00017 0.00000 -0.16006 -0.16005 3.12193 D18 2.51373 -0.00038 0.00000 -0.17081 -0.17082 2.34291 D19 -1.69014 -0.00018 0.00000 -0.16689 -0.16690 -1.85704 D20 0.39923 -0.00026 0.00000 -0.16454 -0.16455 0.23468 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.257769 0.001800 NO RMS Displacement 0.070808 0.001200 NO Predicted change in Energy=-2.691417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901751 0.130983 -0.107673 2 6 0 0.877506 -0.526012 0.600477 3 1 0 -1.369106 0.029947 0.864058 4 1 0 1.088747 -1.347948 1.277672 5 7 0 0.128309 -0.710712 -0.555639 6 1 0 -0.010272 -1.587767 -1.026892 7 6 0 1.697969 0.704315 0.785904 8 1 0 1.558691 1.125069 1.790624 9 1 0 2.767209 0.474559 0.666212 10 1 0 1.456058 1.495439 0.062460 11 6 0 -1.364001 1.230982 -0.992059 12 1 0 -2.439514 1.415866 -0.869960 13 1 0 -0.840661 2.170817 -0.759299 14 1 0 -1.179173 1.017916 -2.054358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.024567 0.000000 3 H 1.083001 2.329341 0.000000 4 H 2.840511 1.085723 2.847931 0.000000 5 N 1.403619 1.389969 2.192342 2.165534 0.000000 6 H 2.143315 2.136306 2.835334 2.564443 1.005241 7 C 2.808154 1.490385 3.141310 2.196536 2.503172 8 H 3.262746 2.146283 3.260339 2.569004 3.304699 9 H 3.765396 2.139263 4.164844 2.551990 3.140316 10 H 2.729458 2.170357 3.282038 3.113921 2.648031 11 C 1.485197 3.263059 2.210810 4.221200 2.487494 12 H 2.143996 4.115300 2.464419 4.969871 3.348857 13 H 2.142258 3.474763 2.738223 4.500397 3.046899 14 H 2.157126 3.696186 3.086957 4.673671 2.635114 6 7 8 9 10 6 H 0.000000 7 C 3.384960 0.000000 8 H 4.214205 1.098132 0.000000 9 H 3.851518 1.100177 1.774255 0.000000 10 H 3.583709 1.098986 1.770383 1.768002 0.000000 11 C 3.127162 3.579691 4.036913 4.515411 3.022363 12 H 3.866220 4.512976 4.811331 5.509614 4.006397 13 H 3.858511 3.314049 3.654119 4.233922 2.531075 14 H 3.035062 4.055044 4.721362 4.823968 3.413706 11 12 13 14 11 C 0.000000 12 H 1.098098 0.000000 13 H 1.100614 1.771589 0.000000 14 H 1.099107 1.774717 1.766621 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844369 -0.283178 0.460042 2 6 0 1.152116 -0.492912 0.197492 3 1 0 -0.745743 -0.326074 1.537689 4 1 0 1.848043 -1.155032 0.703532 5 7 0 0.003418 -0.977670 -0.416932 6 1 0 -0.138467 -1.924214 -0.724231 7 6 0 1.649730 0.880660 -0.097343 8 1 0 1.920538 1.410034 0.825870 9 1 0 2.547706 0.835970 -0.731402 10 1 0 0.912681 1.500486 -0.626817 11 6 0 -1.916717 0.573195 -0.107855 12 1 0 -2.808442 0.573457 0.532961 13 1 0 -1.579839 1.616716 -0.202344 14 1 0 -2.224966 0.245746 -1.110749 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0430297 3.5073960 2.8811473 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4041933980 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002447 0.002409 0.000406 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851666073868E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0046 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 0.000335821 -0.000111247 -0.000322150 2 6 -0.000107235 0.000433791 0.000059697 3 1 0.000152408 -0.000027938 0.000004067 4 1 0.000060307 -0.000078085 -0.000112080 5 7 -0.000071725 -0.000207018 0.000316930 6 1 -0.000060127 -0.000008562 -0.000079797 7 6 -0.000234970 0.000019134 -0.000159440 8 1 -0.000135100 0.000012867 -0.000023092 9 1 -0.000003308 -0.000020155 0.000097191 10 1 0.000024842 -0.000197752 -0.000056050 11 6 0.000074270 0.000194269 0.000289850 12 1 -0.000008179 -0.000027024 0.000013478 13 1 -0.000029193 0.000030408 -0.000027252 14 1 0.000002190 -0.000012688 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433791 RMS 0.000148051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042684 RMS 0.000229575 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04833 0.00023 0.00071 0.01247 0.01546 Eigenvalues --- 0.02555 0.04194 0.04516 0.04597 0.04636 Eigenvalues --- 0.04683 0.08164 0.09127 0.10015 0.10745 Eigenvalues --- 0.11046 0.11405 0.11816 0.11963 0.12523 Eigenvalues --- 0.13994 0.18975 0.23118 0.25025 0.25636 Eigenvalues --- 0.25949 0.26019 0.26034 0.27462 0.27588 Eigenvalues --- 0.27773 0.36538 0.37569 0.40530 0.51374 Eigenvalues --- 0.88803 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.49972 0.44480 0.40160 0.37269 0.35768 D1 D14 D3 R5 A9 1 0.17495 0.16378 0.10284 -0.09155 -0.08755 RFO step: Lambda0=2.067358236D-06 Lambda=-2.02385490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09658109 RMS(Int)= 0.01346998 Iteration 2 RMS(Cart)= 0.01721492 RMS(Int)= 0.00028934 Iteration 3 RMS(Cart)= 0.00031597 RMS(Int)= 0.00003009 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04657 -0.00006 0.00000 0.00217 0.00217 2.04875 R2 2.65246 -0.00037 0.00000 -0.00256 -0.00256 2.64990 R3 2.80662 -0.00004 0.00000 -0.00145 -0.00145 2.80517 R4 2.05172 0.00000 0.00000 -0.00015 -0.00015 2.05157 R5 2.62666 -0.00035 0.00000 -0.00267 -0.00267 2.62399 R6 2.81642 -0.00036 0.00000 -0.00195 -0.00195 2.81447 R7 1.89963 0.00005 0.00000 -0.00081 -0.00081 1.89882 R8 2.07517 0.00000 0.00000 0.00138 0.00138 2.07654 R9 2.07903 -0.00001 0.00000 -0.00174 -0.00174 2.07729 R10 2.07678 -0.00011 0.00000 -0.00086 -0.00086 2.07592 R11 2.07510 0.00000 0.00000 0.00126 0.00126 2.07636 R12 2.07986 0.00001 0.00000 -0.00076 -0.00076 2.07910 R13 2.07701 0.00000 0.00000 -0.00016 -0.00016 2.07685 A1 2.14970 -0.00036 0.00000 -0.01183 -0.01193 2.13777 A2 2.05904 -0.00014 0.00000 -0.00681 -0.00691 2.05213 A3 2.07430 0.00050 0.00000 0.01821 0.01811 2.09241 A4 2.12124 0.00013 0.00000 -0.00124 -0.00128 2.11996 A5 2.02666 0.00025 0.00000 0.00428 0.00425 2.03091 A6 2.10587 -0.00037 0.00000 0.00021 0.00018 2.10604 A7 1.62123 -0.00104 0.00000 0.00054 0.00049 1.62172 A8 2.17930 0.00042 0.00000 0.00337 0.00330 2.18261 A9 2.18973 0.00055 0.00000 0.00872 0.00869 2.19842 A10 1.93940 -0.00007 0.00000 -0.00046 -0.00047 1.93892 A11 1.92740 0.00005 0.00000 0.00441 0.00442 1.93182 A12 1.97271 -0.00017 0.00000 -0.00680 -0.00680 1.96591 A13 1.87845 0.00004 0.00000 -0.00109 -0.00109 1.87736 A14 1.87397 0.00010 0.00000 0.00002 0.00001 1.87398 A15 1.86779 0.00006 0.00000 0.00417 0.00417 1.87197 A16 1.94263 -0.00006 0.00000 -0.00444 -0.00444 1.93819 A17 1.93748 0.00009 0.00000 0.00202 0.00202 1.93950 A18 1.96017 -0.00002 0.00000 0.00201 0.00201 1.96218 A19 1.87385 -0.00001 0.00000 0.00028 0.00028 1.87413 A20 1.88053 0.00002 0.00000 -0.00207 -0.00207 1.87847 A21 1.86500 -0.00001 0.00000 0.00228 0.00227 1.86727 D1 -0.88584 -0.00004 0.00000 0.00049 0.00045 -0.88539 D2 1.52272 -0.00001 0.00000 0.01689 0.01686 1.53958 D3 2.23653 -0.00017 0.00000 -0.02643 -0.02640 2.21014 D4 -1.63809 -0.00014 0.00000 -0.01002 -0.00999 -1.64808 D5 -0.60417 -0.00008 0.00000 -0.11770 -0.11772 -0.72189 D6 1.48205 -0.00007 0.00000 -0.11894 -0.11896 1.36309 D7 -2.71440 -0.00005 0.00000 -0.11329 -0.11330 -2.82771 D8 2.55564 0.00004 0.00000 -0.09212 -0.09209 2.46354 D9 -1.64132 0.00005 0.00000 -0.09336 -0.09334 -1.73466 D10 0.44540 0.00008 0.00000 -0.08770 -0.08768 0.35772 D11 2.02219 0.00001 0.00000 0.02122 0.02125 2.04344 D12 -0.37972 0.00006 0.00000 0.00812 0.00811 -0.37160 D13 -1.38768 0.00009 0.00000 0.03637 0.03638 -1.35130 D14 2.49360 0.00015 0.00000 0.02328 0.02325 2.51684 D15 -1.05303 -0.00010 0.00000 -0.22681 -0.22679 -1.27982 D16 1.03021 -0.00006 0.00000 -0.22558 -0.22557 0.80464 D17 3.12193 -0.00006 0.00000 -0.22173 -0.22172 2.90020 D18 2.34291 -0.00017 0.00000 -0.24040 -0.24040 2.10251 D19 -1.85704 -0.00013 0.00000 -0.23917 -0.23918 -2.09621 D20 0.23468 -0.00014 0.00000 -0.23532 -0.23533 -0.00065 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.333991 0.001800 NO RMS Displacement 0.109189 0.001200 NO Predicted change in Energy=-1.398582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895569 0.124459 -0.099552 2 6 0 0.890893 -0.542367 0.576143 3 1 0 -1.334784 0.029915 0.887125 4 1 0 1.124265 -1.363476 1.246919 5 7 0 0.114737 -0.732351 -0.559452 6 1 0 -0.039881 -1.607202 -1.028892 7 6 0 1.691653 0.701363 0.749635 8 1 0 1.391061 1.241725 1.658010 9 1 0 2.761083 0.464780 0.842953 10 1 0 1.583877 1.394970 -0.095384 11 6 0 -1.359712 1.246232 -0.953795 12 1 0 -2.447980 1.376766 -0.876885 13 1 0 -0.892664 2.195115 -0.650557 14 1 0 -1.116971 1.093523 -2.014739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023034 0.000000 3 H 1.084150 2.319020 0.000000 4 H 2.847221 1.085644 2.849194 0.000000 5 N 1.402266 1.388556 2.185119 2.163433 0.000000 6 H 2.143484 2.139241 2.833381 2.567870 1.004811 7 C 2.783460 1.489355 3.103073 2.198358 2.501181 8 H 3.092893 2.145598 3.081068 2.650896 3.231582 9 H 3.791468 2.140827 4.119124 2.486943 3.225369 10 H 2.786013 2.164359 3.368573 3.101943 2.626638 11 C 1.484430 3.256535 2.206590 4.221832 2.498860 12 H 2.140677 4.116119 2.482931 4.977992 3.334165 13 H 2.142715 3.489939 2.692217 4.509101 3.097292 14 H 2.157787 3.663377 3.098310 4.658154 2.639846 6 7 8 9 10 6 H 0.000000 7 C 3.389814 0.000000 8 H 4.169344 1.098860 0.000000 9 H 3.955036 1.099254 1.773393 0.000000 10 H 3.538512 1.098528 1.770609 1.769616 0.000000 11 C 3.144786 3.536860 3.793192 4.562885 3.069806 12 H 3.837461 4.498699 4.602409 5.560925 4.106939 13 H 3.915098 3.297048 3.384352 4.309814 2.661147 14 H 3.070169 3.960293 4.449863 4.858088 3.327067 11 12 13 14 11 C 0.000000 12 H 1.098763 0.000000 13 H 1.100212 1.771984 0.000000 14 H 1.099021 1.773844 1.767714 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837167 -0.293124 0.453256 2 6 0 1.159429 -0.488390 0.192209 3 1 0 -0.726143 -0.318109 1.531417 4 1 0 1.871899 -1.135359 0.694643 5 7 0 0.015765 -0.997903 -0.408222 6 1 0 -0.121100 -1.947753 -0.706044 7 6 0 1.616793 0.898711 -0.099246 8 1 0 1.653789 1.503699 0.817332 9 1 0 2.626852 0.891455 -0.532937 10 1 0 0.960778 1.419714 -0.809855 11 6 0 -1.904945 0.572102 -0.107787 12 1 0 -2.825534 0.499160 0.487590 13 1 0 -1.598397 1.628741 -0.110831 14 1 0 -2.157157 0.307972 -1.144354 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9069593 3.5710582 2.9011075 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5249187450 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001565 0.003882 -0.005444 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851900814829E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0046 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 -0.000671865 0.000702606 0.001466471 2 6 0.000405653 -0.001744150 0.000059847 3 1 -0.000526755 0.000113663 -0.000066127 4 1 -0.000030134 0.000084737 0.000109342 5 7 -0.000075702 0.000710978 -0.000834809 6 1 0.000319544 0.000117870 0.000002132 7 6 0.000479227 0.000179837 0.000357678 8 1 0.000237543 0.000138085 -0.000000560 9 1 0.000031003 0.000012218 -0.000035406 10 1 -0.000103948 0.000382476 -0.000171574 11 6 -0.000190816 -0.000710379 -0.000959431 12 1 0.000023899 0.000092295 -0.000041115 13 1 0.000097445 -0.000108579 0.000079121 14 1 0.000004907 0.000028345 0.000034431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744150 RMS 0.000490407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480335 RMS 0.000579448 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04708 -0.00037 0.00097 0.01256 0.01526 Eigenvalues --- 0.02647 0.04201 0.04514 0.04598 0.04636 Eigenvalues --- 0.04684 0.08180 0.09410 0.10004 0.10762 Eigenvalues --- 0.11041 0.11419 0.11831 0.11963 0.12546 Eigenvalues --- 0.14001 0.19039 0.23128 0.25033 0.25637 Eigenvalues --- 0.25949 0.26020 0.26034 0.27469 0.27592 Eigenvalues --- 0.27777 0.36656 0.37578 0.40545 0.51381 Eigenvalues --- 0.88828 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.48493 0.45811 0.39853 0.39318 0.35066 D1 D14 D3 R5 A9 1 0.18767 0.14670 0.12274 -0.08982 -0.08796 RFO step: Lambda0=2.112100383D-05 Lambda=-3.84043482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10437104 RMS(Int)= 0.03443994 Iteration 2 RMS(Cart)= 0.04631487 RMS(Int)= 0.00200201 Iteration 3 RMS(Cart)= 0.00209415 RMS(Int)= 0.00008626 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00008621 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04875 0.00014 0.00000 -0.00519 -0.00519 2.04356 R2 2.64990 0.00115 0.00000 0.00711 0.00711 2.65700 R3 2.80517 0.00000 0.00000 0.00413 0.00413 2.80930 R4 2.05157 0.00000 0.00000 -0.00145 -0.00145 2.05012 R5 2.62399 0.00070 0.00000 0.00506 0.00506 2.62905 R6 2.81447 0.00096 0.00000 0.00576 0.00576 2.82023 R7 1.89882 -0.00015 0.00000 0.00096 0.00096 1.89978 R8 2.07654 0.00000 0.00000 -0.00144 -0.00144 2.07511 R9 2.07729 0.00002 0.00000 0.00012 0.00012 2.07741 R10 2.07592 0.00038 0.00000 0.00333 0.00333 2.07924 R11 2.07636 -0.00002 0.00000 0.00128 0.00128 2.07764 R12 2.07910 -0.00003 0.00000 -0.00092 -0.00092 2.07818 R13 2.07685 -0.00004 0.00000 -0.00143 -0.00143 2.07542 A1 2.13777 0.00131 0.00000 0.02538 0.02521 2.16298 A2 2.05213 0.00050 0.00000 0.00639 0.00622 2.05835 A3 2.09241 -0.00179 0.00000 -0.03044 -0.03061 2.06180 A4 2.11996 0.00003 0.00000 0.00985 0.00986 2.12982 A5 2.03091 -0.00015 0.00000 0.00558 0.00558 2.03649 A6 2.10604 0.00010 0.00000 -0.01526 -0.01526 2.09079 A7 1.62172 0.00248 0.00000 -0.00487 -0.00508 1.61664 A8 2.18261 -0.00084 0.00000 -0.00437 -0.00467 2.17794 A9 2.19842 -0.00133 0.00000 -0.01696 -0.01712 2.18130 A10 1.93892 0.00034 0.00000 0.00656 0.00657 1.94549 A11 1.93182 -0.00006 0.00000 -0.00047 -0.00047 1.93135 A12 1.96591 0.00009 0.00000 -0.00520 -0.00520 1.96071 A13 1.87736 -0.00016 0.00000 -0.00102 -0.00103 1.87633 A14 1.87398 -0.00022 0.00000 -0.00287 -0.00286 1.87112 A15 1.87197 -0.00002 0.00000 0.00297 0.00297 1.87493 A16 1.93819 0.00020 0.00000 -0.00325 -0.00325 1.93494 A17 1.93950 -0.00028 0.00000 -0.00241 -0.00241 1.93709 A18 1.96218 0.00004 0.00000 0.00459 0.00459 1.96677 A19 1.87413 0.00003 0.00000 -0.00015 -0.00016 1.87397 A20 1.87847 -0.00004 0.00000 -0.00204 -0.00204 1.87643 A21 1.86727 0.00005 0.00000 0.00330 0.00329 1.87056 D1 -0.88539 0.00003 0.00000 -0.01171 -0.01183 -0.89722 D2 1.53958 0.00009 0.00000 -0.04663 -0.04676 1.49282 D3 2.21014 0.00045 0.00000 0.02332 0.02346 2.23360 D4 -1.64808 0.00050 0.00000 -0.01159 -0.01147 -1.65955 D5 -0.72189 0.00027 0.00000 -0.27851 -0.27860 -1.00049 D6 1.36309 0.00026 0.00000 -0.28243 -0.28252 1.08057 D7 -2.82771 0.00015 0.00000 -0.27676 -0.27685 -3.10456 D8 2.46354 -0.00015 0.00000 -0.31241 -0.31232 2.15122 D9 -1.73466 -0.00016 0.00000 -0.31633 -0.31624 -2.05090 D10 0.35772 -0.00027 0.00000 -0.31066 -0.31057 0.04715 D11 2.04344 0.00015 0.00000 -0.03291 -0.03281 2.01063 D12 -0.37160 -0.00024 0.00000 -0.00550 -0.00561 -0.37721 D13 -1.35130 0.00001 0.00000 -0.03133 -0.03123 -1.38252 D14 2.51684 -0.00039 0.00000 -0.00392 -0.00403 2.51282 D15 -1.27982 0.00005 0.00000 0.10798 0.10798 -1.17184 D16 0.80464 0.00004 0.00000 0.11067 0.11067 0.91531 D17 2.90020 0.00003 0.00000 0.11061 0.11062 3.01082 D18 2.10251 0.00017 0.00000 0.10568 0.10567 2.20818 D19 -2.09621 0.00015 0.00000 0.10836 0.10836 -1.98785 D20 -0.00065 0.00014 0.00000 0.10831 0.10831 0.10766 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.462991 0.001800 NO RMS Displacement 0.144311 0.001200 NO Predicted change in Energy=-2.196018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905896 0.149769 -0.061711 2 6 0 0.878793 -0.541259 0.593327 3 1 0 -1.355654 0.076003 0.918958 4 1 0 1.089237 -1.350220 1.284886 5 7 0 0.088278 -0.723580 -0.536881 6 1 0 -0.089504 -1.608698 -0.979182 7 6 0 1.721139 0.684246 0.719254 8 1 0 1.528786 1.208734 1.664630 9 1 0 2.789153 0.424789 0.696405 10 1 0 1.539021 1.402333 -0.094268 11 6 0 -1.358018 1.249248 -0.954329 12 1 0 -2.444038 1.199153 -1.118085 13 1 0 -1.137668 2.231629 -0.511872 14 1 0 -0.873620 1.221306 -1.939601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022798 0.000000 3 H 1.081405 2.340897 0.000000 4 H 2.836168 1.084877 2.854033 0.000000 5 N 1.406026 1.391232 2.200850 2.171044 0.000000 6 H 2.144867 2.133028 2.836245 2.565589 1.005321 7 C 2.792290 1.492403 3.142689 2.204153 2.495212 8 H 3.166913 2.152360 3.187334 2.624052 3.264284 9 H 3.782032 2.143210 4.165406 2.527188 3.183468 10 H 2.747289 2.164772 3.341395 3.111418 2.611526 11 C 1.486618 3.256451 2.210365 4.214305 2.481549 12 H 2.140797 4.123005 2.568188 4.975701 3.232232 13 H 2.142546 3.602289 2.596443 4.584439 3.199504 14 H 2.162337 3.548705 3.116959 4.567589 2.583690 6 7 8 9 10 6 H 0.000000 7 C 3.379453 0.000000 8 H 4.188857 1.098100 0.000000 9 H 3.902477 1.099315 1.772161 0.000000 10 H 3.535742 1.100288 1.769550 1.773016 0.000000 11 C 3.126915 3.549832 3.897977 4.539127 3.025884 12 H 3.667035 4.581445 4.850456 5.592701 4.117553 13 H 4.008133 3.476038 3.590745 4.488265 2.833159 14 H 3.089687 3.753760 4.331535 4.582453 3.042838 11 12 13 14 11 C 0.000000 12 H 1.099439 0.000000 13 H 1.099725 1.772034 0.000000 14 H 1.098263 1.772453 1.768864 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837814 -0.288908 0.464887 2 6 0 1.156346 -0.495943 0.196238 3 1 0 -0.752885 -0.340135 1.541734 4 1 0 1.852920 -1.152031 0.707404 5 7 0 0.007376 -0.977952 -0.422683 6 1 0 -0.129545 -1.926932 -0.724939 7 6 0 1.631188 0.888299 -0.096448 8 1 0 1.772210 1.468126 0.825363 9 1 0 2.596006 0.864173 -0.622793 10 1 0 0.925133 1.447845 -0.728135 11 6 0 -1.904561 0.572666 -0.109372 12 1 0 -2.894237 0.270607 0.262203 13 1 0 -1.755199 1.625101 0.172525 14 1 0 -1.936993 0.532230 -1.206411 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9746824 3.5457722 2.9039060 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4801235868 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013016 0.002083 0.000941 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.853118308229E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0046 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 0.002481186 -0.000461769 -0.002144266 2 6 -0.001455066 0.004173456 0.000371476 3 1 0.000231113 -0.000857056 0.000195863 4 1 0.000079987 0.000097453 -0.000335150 5 7 -0.000124410 -0.002438596 0.000542778 6 1 -0.000554931 -0.000194746 -0.000080813 7 6 -0.000349178 -0.000895912 -0.000093062 8 1 -0.000222305 -0.000346623 0.000077006 9 1 -0.000056111 -0.000042735 -0.000152385 10 1 0.000496855 -0.000036287 0.000305123 11 6 -0.000488582 0.001128903 0.001803080 12 1 0.000000940 -0.000072093 0.000007710 13 1 0.000010285 0.000112737 -0.000362109 14 1 -0.000049784 -0.000166732 -0.000135250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173456 RMS 0.001031000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004341087 RMS 0.001027127 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05126 0.00025 0.00131 0.00961 0.01497 Eigenvalues --- 0.02639 0.04164 0.04492 0.04599 0.04637 Eigenvalues --- 0.04684 0.08192 0.09449 0.10027 0.10771 Eigenvalues --- 0.11070 0.11470 0.11865 0.11978 0.12578 Eigenvalues --- 0.14011 0.19171 0.23148 0.25050 0.25637 Eigenvalues --- 0.25949 0.26020 0.26034 0.27472 0.27599 Eigenvalues --- 0.27778 0.36649 0.37585 0.40532 0.51347 Eigenvalues --- 0.88427 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.48826 0.44832 0.40175 0.37036 0.36809 D1 D14 D3 A9 R5 1 0.19120 0.16348 0.11325 -0.09573 -0.09168 RFO step: Lambda0=1.334166944D-04 Lambda=-3.87395605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06274756 RMS(Int)= 0.00348250 Iteration 2 RMS(Cart)= 0.00365683 RMS(Int)= 0.00006202 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00006147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00014 0.00000 0.00510 0.00510 2.04866 R2 2.65700 -0.00196 0.00000 -0.00696 -0.00696 2.65004 R3 2.80930 0.00011 0.00000 -0.00228 -0.00228 2.80702 R4 2.05012 -0.00027 0.00000 0.00113 0.00113 2.05125 R5 2.62905 -0.00033 0.00000 -0.00416 -0.00416 2.62488 R6 2.82023 -0.00115 0.00000 -0.00581 -0.00581 2.81443 R7 1.89978 0.00031 0.00000 -0.00123 -0.00123 1.89855 R8 2.07511 -0.00006 0.00000 0.00058 0.00058 2.07569 R9 2.07741 -0.00004 0.00000 0.00075 0.00075 2.07815 R10 2.07924 -0.00033 0.00000 -0.00180 -0.00180 2.07744 R11 2.07764 0.00000 0.00000 -0.00059 -0.00059 2.07705 R12 2.07818 -0.00004 0.00000 0.00001 0.00001 2.07819 R13 2.07542 0.00010 0.00000 0.00109 0.00109 2.07651 A1 2.16298 -0.00246 0.00000 -0.01870 -0.01871 2.14427 A2 2.05835 -0.00071 0.00000 -0.00618 -0.00618 2.05217 A3 2.06180 0.00317 0.00000 0.02482 0.02481 2.08661 A4 2.12982 -0.00100 0.00000 -0.01161 -0.01161 2.11820 A5 2.03649 -0.00094 0.00000 -0.00547 -0.00548 2.03101 A6 2.09079 0.00192 0.00000 0.01574 0.01574 2.10652 A7 1.61664 -0.00434 0.00000 0.00361 0.00338 1.62002 A8 2.17794 0.00115 0.00000 0.00782 0.00753 2.18547 A9 2.18130 0.00224 0.00000 0.01678 0.01659 2.19789 A10 1.94549 -0.00067 0.00000 -0.00608 -0.00608 1.93941 A11 1.93135 -0.00017 0.00000 -0.00196 -0.00197 1.92938 A12 1.96071 0.00079 0.00000 0.00851 0.00851 1.96922 A13 1.87633 0.00027 0.00000 0.00189 0.00188 1.87821 A14 1.87112 0.00008 0.00000 0.00182 0.00183 1.87295 A15 1.87493 -0.00030 0.00000 -0.00425 -0.00425 1.87068 A16 1.93494 -0.00017 0.00000 0.00108 0.00108 1.93602 A17 1.93709 0.00059 0.00000 0.00249 0.00249 1.93958 A18 1.96677 -0.00023 0.00000 -0.00224 -0.00224 1.96453 A19 1.87397 -0.00006 0.00000 0.00100 0.00100 1.87497 A20 1.87643 -0.00001 0.00000 0.00011 0.00011 1.87654 A21 1.87056 -0.00014 0.00000 -0.00248 -0.00248 1.86808 D1 -0.89722 -0.00001 0.00000 0.00727 0.00724 -0.88998 D2 1.49282 -0.00044 0.00000 0.04201 0.04200 1.53482 D3 2.23360 -0.00019 0.00000 0.00012 0.00012 2.23372 D4 -1.65955 -0.00061 0.00000 0.03485 0.03488 -1.62467 D5 -1.00049 -0.00015 0.00000 0.12245 0.12244 -0.87805 D6 1.08057 0.00005 0.00000 0.12604 0.12603 1.20660 D7 -3.10456 0.00013 0.00000 0.12308 0.12307 -2.98149 D8 2.15122 0.00003 0.00000 0.12927 0.12928 2.28050 D9 -2.05090 0.00023 0.00000 0.13285 0.13287 -1.91803 D10 0.04715 0.00031 0.00000 0.12990 0.12991 0.17706 D11 2.01063 -0.00062 0.00000 0.02125 0.02133 2.03197 D12 -0.37721 0.00052 0.00000 -0.00772 -0.00781 -0.38502 D13 -1.38252 -0.00080 0.00000 0.01419 0.01429 -1.36824 D14 2.51282 0.00034 0.00000 -0.01477 -0.01486 2.49796 D15 -1.17184 0.00003 0.00000 0.02124 0.02123 -1.15062 D16 0.91531 -0.00019 0.00000 0.01832 0.01832 0.93363 D17 3.01082 -0.00015 0.00000 0.01726 0.01726 3.02808 D18 2.20818 0.00024 0.00000 0.02901 0.02900 2.23718 D19 -1.98785 0.00002 0.00000 0.02609 0.02609 -1.96176 D20 0.10766 0.00006 0.00000 0.02503 0.02504 0.13270 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.210168 0.001800 NO RMS Displacement 0.062884 0.001200 NO Predicted change in Energy=-1.468729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897483 0.146307 -0.085196 2 6 0 0.880632 -0.535593 0.593753 3 1 0 -1.342215 0.070516 0.900578 4 1 0 1.095024 -1.350884 1.277560 5 7 0 0.100263 -0.728380 -0.539056 6 1 0 -0.064268 -1.606193 -0.999202 7 6 0 1.713836 0.689750 0.743449 8 1 0 1.523311 1.182717 1.706352 9 1 0 2.783264 0.436323 0.705202 10 1 0 1.527393 1.431405 -0.046311 11 6 0 -1.365303 1.245442 -0.968084 12 1 0 -2.462905 1.265070 -1.022521 13 1 0 -1.036703 2.224556 -0.590244 14 1 0 -0.984836 1.152416 -1.994749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.021795 0.000000 3 H 1.084104 2.324341 0.000000 4 H 2.840558 1.085475 2.846512 0.000000 5 N 1.402342 1.389028 2.188954 2.162673 0.000000 6 H 2.144973 2.139281 2.837898 2.567641 1.004670 7 C 2.793022 1.489330 3.122113 2.198270 2.501905 8 H 3.184971 2.145578 3.177658 2.605078 3.274022 9 H 3.775809 2.139404 4.146271 2.524254 3.178554 10 H 2.744633 2.167270 3.314101 3.111384 2.635179 11 C 1.485411 3.264299 2.207461 4.223392 2.495581 12 H 2.140269 4.127223 2.526106 4.979201 3.282896 13 H 2.143263 3.563207 2.637380 4.562535 3.164671 14 H 2.160157 3.609666 3.111454 4.615229 2.614169 6 7 8 9 10 6 H 0.000000 7 C 3.386715 0.000000 8 H 4.197434 1.098408 0.000000 9 H 3.896832 1.099710 1.773946 0.000000 10 H 3.559268 1.099333 1.770223 1.769794 0.000000 11 C 3.134564 3.566404 3.937085 4.545895 3.041699 12 H 3.741411 4.571084 4.831506 5.585170 4.111341 13 H 3.973351 3.420502 3.593530 4.412267 2.738529 14 H 3.073840 3.872289 4.471004 4.690533 3.191479 11 12 13 14 11 C 0.000000 12 H 1.099126 0.000000 13 H 1.099729 1.772435 0.000000 14 H 1.098840 1.772739 1.767712 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837694 -0.282491 0.455149 2 6 0 1.156631 -0.490233 0.195981 3 1 0 -0.735949 -0.315555 1.533961 4 1 0 1.856985 -1.146071 0.703560 5 7 0 0.010452 -0.987439 -0.411027 6 1 0 -0.131159 -1.933640 -0.717637 7 6 0 1.636648 0.888239 -0.099824 8 1 0 1.805377 1.455643 0.825424 9 1 0 2.589066 0.855789 -0.648650 10 1 0 0.928378 1.464262 -0.712265 11 6 0 -1.915551 0.570353 -0.108169 12 1 0 -2.878414 0.357963 0.377488 13 1 0 -1.697674 1.637347 0.044990 14 1 0 -2.049978 0.421124 -1.188497 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0017160 3.5284489 2.8862883 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4394899716 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006490 -0.002253 0.000500 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851750186339E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0046 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 -0.000527625 -0.000084878 0.000254613 2 6 -0.000050945 -0.000854500 0.000148551 3 1 -0.000075757 0.000033266 -0.000197547 4 1 0.000288736 -0.000005713 0.000174470 5 7 -0.000322646 0.000597128 -0.000353316 6 1 0.000075476 0.000024977 0.000025306 7 6 0.000285392 0.000418777 -0.000018407 8 1 0.000022385 0.000060542 0.000006497 9 1 0.000046014 0.000040508 0.000043068 10 1 0.000005781 -0.000063404 0.000024550 11 6 0.000302512 -0.000167846 -0.000214639 12 1 -0.000022146 0.000067024 0.000068236 13 1 0.000045141 -0.000002565 0.000005971 14 1 -0.000072317 -0.000063315 0.000032648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854500 RMS 0.000234868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839618 RMS 0.000222621 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05161 0.00000 0.00120 0.00986 0.01496 Eigenvalues --- 0.02628 0.04128 0.04484 0.04599 0.04637 Eigenvalues --- 0.04683 0.08196 0.09515 0.10025 0.10776 Eigenvalues --- 0.11068 0.11475 0.11867 0.11981 0.12587 Eigenvalues --- 0.14014 0.19190 0.23147 0.25051 0.25638 Eigenvalues --- 0.25949 0.26020 0.26034 0.27475 0.27599 Eigenvalues --- 0.27778 0.36652 0.37585 0.40534 0.51345 Eigenvalues --- 0.88424 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.48861 0.45326 0.40109 0.37921 0.36351 D1 D14 D3 A9 R5 1 0.18515 0.15128 0.11111 -0.09716 -0.09180 RFO step: Lambda0=2.805850437D-06 Lambda=-2.14498237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08269648 RMS(Int)= 0.06581839 Iteration 2 RMS(Cart)= 0.08569492 RMS(Int)= 0.00690418 Iteration 3 RMS(Cart)= 0.00716573 RMS(Int)= 0.00005844 Iteration 4 RMS(Cart)= 0.00003620 RMS(Int)= 0.00005010 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04866 -0.00015 0.00000 -0.00600 -0.00600 2.04266 R2 2.65004 0.00010 0.00000 0.00221 0.00221 2.65225 R3 2.80702 -0.00014 0.00000 -0.00006 -0.00006 2.80696 R4 2.05125 0.00017 0.00000 0.00276 0.00276 2.05401 R5 2.62488 0.00059 0.00000 0.00457 0.00457 2.62945 R6 2.81443 0.00058 0.00000 0.00807 0.00807 2.82249 R7 1.89855 -0.00005 0.00000 0.00002 0.00002 1.89857 R8 2.07569 0.00003 0.00000 0.00011 0.00011 2.07580 R9 2.07815 0.00003 0.00000 0.00006 0.00006 2.07821 R10 2.07744 -0.00006 0.00000 -0.00259 -0.00259 2.07485 R11 2.07705 0.00002 0.00000 -0.00231 -0.00231 2.07474 R12 2.07819 0.00001 0.00000 0.00245 0.00245 2.08063 R13 2.07651 -0.00005 0.00000 -0.00007 -0.00007 2.07643 A1 2.14427 0.00042 0.00000 0.01304 0.01304 2.15732 A2 2.05217 0.00020 0.00000 0.01158 0.01158 2.06374 A3 2.08661 -0.00062 0.00000 -0.02463 -0.02463 2.06198 A4 2.11820 0.00039 0.00000 0.01069 0.01054 2.12874 A5 2.03101 -0.00015 0.00000 -0.01791 -0.01798 2.01303 A6 2.10652 -0.00025 0.00000 0.00141 0.00131 2.10783 A7 1.62002 0.00084 0.00000 -0.00131 -0.00131 1.61871 A8 2.18547 -0.00026 0.00000 0.00000 -0.00001 2.18546 A9 2.19789 -0.00036 0.00000 -0.00035 -0.00035 2.19754 A10 1.93941 0.00007 0.00000 0.00000 -0.00001 1.93941 A11 1.92938 0.00008 0.00000 -0.00034 -0.00034 1.92904 A12 1.96922 -0.00007 0.00000 0.00294 0.00294 1.97216 A13 1.87821 -0.00006 0.00000 -0.00151 -0.00151 1.87670 A14 1.87295 -0.00002 0.00000 0.00122 0.00122 1.87417 A15 1.87068 -0.00001 0.00000 -0.00255 -0.00255 1.86813 A16 1.93602 0.00002 0.00000 0.00775 0.00776 1.94378 A17 1.93958 -0.00004 0.00000 -0.00297 -0.00298 1.93660 A18 1.96453 -0.00002 0.00000 -0.00565 -0.00567 1.95887 A19 1.87497 -0.00001 0.00000 -0.00350 -0.00349 1.87148 A20 1.87654 0.00001 0.00000 0.00608 0.00608 1.88262 A21 1.86808 0.00004 0.00000 -0.00172 -0.00174 1.86634 D1 -0.88998 -0.00009 0.00000 -0.02112 -0.02112 -0.91110 D2 1.53482 0.00007 0.00000 -0.02313 -0.02313 1.51168 D3 2.23372 -0.00013 0.00000 -0.02190 -0.02190 2.21182 D4 -1.62467 0.00004 0.00000 -0.02391 -0.02391 -1.64858 D5 -0.87805 0.00007 0.00000 0.39786 0.39786 -0.48019 D6 1.20660 0.00004 0.00000 0.39662 0.39661 1.60321 D7 -2.98149 0.00006 0.00000 0.38846 0.38847 -2.59302 D8 2.28050 0.00010 0.00000 0.39855 0.39855 2.67905 D9 -1.91803 0.00007 0.00000 0.39732 0.39730 -1.52073 D10 0.17706 0.00008 0.00000 0.38915 0.38916 0.56622 D11 2.03197 0.00020 0.00000 0.01042 0.01053 2.04250 D12 -0.38502 -0.00004 0.00000 0.01224 0.01235 -0.37267 D13 -1.36824 0.00010 0.00000 -0.01912 -0.01924 -1.38747 D14 2.49796 -0.00014 0.00000 -0.01730 -0.01742 2.48054 D15 -1.15062 -0.00004 0.00000 -0.05305 -0.05296 -1.20358 D16 0.93363 -0.00002 0.00000 -0.05516 -0.05507 0.87855 D17 3.02808 -0.00002 0.00000 -0.05668 -0.05659 2.97149 D18 2.23718 -0.00003 0.00000 -0.02886 -0.02895 2.20824 D19 -1.96176 -0.00001 0.00000 -0.03097 -0.03106 -1.99281 D20 0.13270 -0.00001 0.00000 -0.03248 -0.03257 0.10012 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.540258 0.001800 NO RMS Displacement 0.164363 0.001200 NO Predicted change in Energy=-2.076277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910096 0.110792 -0.105155 2 6 0 0.881322 -0.527298 0.585292 3 1 0 -1.388501 -0.015909 0.855823 4 1 0 1.128360 -1.352379 1.248343 5 7 0 0.128311 -0.710912 -0.570298 6 1 0 0.004786 -1.578601 -1.061464 7 6 0 1.686610 0.714947 0.783232 8 1 0 1.443117 1.196196 1.740176 9 1 0 2.760977 0.480332 0.794417 10 1 0 1.528167 1.459479 -0.008026 11 6 0 -1.359987 1.229762 -0.972248 12 1 0 -2.406652 1.494555 -0.772814 13 1 0 -0.755677 2.132891 -0.794987 14 1 0 -1.270728 0.989598 -2.040761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023130 0.000000 3 H 1.080928 2.342393 0.000000 4 H 2.850987 1.086933 2.876598 0.000000 5 N 1.403512 1.391447 2.194897 2.172333 0.000000 6 H 2.146062 2.141345 2.838881 2.578528 1.004683 7 C 2.810181 1.493600 3.161603 2.191303 2.508667 8 H 3.181346 2.149372 3.204581 2.614614 3.271707 9 H 3.797705 2.142931 4.179497 2.496060 3.195690 10 H 2.788103 2.172030 3.380823 3.105617 2.643169 11 C 1.485378 3.246022 2.212319 4.217861 2.478470 12 H 2.144819 4.091835 2.443479 4.968543 3.366176 13 H 2.142101 3.414900 2.782622 4.457791 2.986493 14 H 2.156136 3.718662 3.068405 4.696667 2.647887 6 7 8 9 10 6 H 0.000000 7 C 3.389956 0.000000 8 H 4.197319 1.098468 0.000000 9 H 3.908975 1.099742 1.773041 0.000000 10 H 3.558139 1.097962 1.769961 1.767049 0.000000 11 C 3.123695 3.553660 3.900739 4.545887 3.053511 12 H 3.916968 4.447905 4.607044 5.494474 4.008607 13 H 3.797958 3.235136 3.484127 4.198096 2.507735 14 H 3.030116 4.098319 4.658661 4.955021 3.490933 11 12 13 14 11 C 0.000000 12 H 1.097906 0.000000 13 H 1.101024 1.770221 0.000000 14 H 1.098801 1.775667 1.767583 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847672 -0.293360 0.466258 2 6 0 1.147038 -0.495709 0.195629 3 1 0 -0.764165 -0.352527 1.542330 4 1 0 1.861810 -1.153399 0.683450 5 7 0 -0.003098 -0.982931 -0.417501 6 1 0 -0.145642 -1.923804 -0.739723 7 6 0 1.641923 0.883340 -0.094467 8 1 0 1.784326 1.455833 0.832143 9 1 0 2.611542 0.844171 -0.611900 10 1 0 0.959186 1.458454 -0.733712 11 6 0 -1.899031 0.583501 -0.110028 12 1 0 -2.751150 0.689175 0.574168 13 1 0 -1.507281 1.594495 -0.301543 14 1 0 -2.280494 0.201486 -1.067062 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9461962 3.5423317 2.8970008 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4457976144 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007888 -0.002231 0.005446 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.852263132271E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0046 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 0.002326686 0.000747413 -0.000469214 2 6 0.000181869 0.001563524 -0.000648194 3 1 0.000283284 -0.000467982 0.000628037 4 1 -0.001591249 -0.000007351 -0.000594117 5 7 0.001956043 -0.000729440 0.001014342 6 1 -0.000035580 -0.000199217 0.000438231 7 6 -0.001224342 -0.001206641 -0.000385083 8 1 -0.000140119 -0.000119012 -0.000085278 9 1 -0.000167761 -0.000146161 -0.000032403 10 1 -0.000424166 -0.000009148 -0.000289729 11 6 -0.001252551 0.000705748 0.000933919 12 1 -0.000047589 -0.000010519 -0.000236731 13 1 0.000014796 -0.000131970 -0.000163906 14 1 0.000120678 0.000010755 -0.000109874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326686 RMS 0.000768682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004166632 RMS 0.001057338 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05342 0.00021 0.00073 0.01010 0.01498 Eigenvalues --- 0.02595 0.04150 0.04500 0.04601 0.04636 Eigenvalues --- 0.04685 0.08205 0.09663 0.10031 0.10789 Eigenvalues --- 0.11070 0.11506 0.11868 0.11990 0.12611 Eigenvalues --- 0.14018 0.19238 0.23151 0.25057 0.25640 Eigenvalues --- 0.25949 0.26020 0.26034 0.27482 0.27604 Eigenvalues --- 0.27778 0.36678 0.37592 0.40581 0.51351 Eigenvalues --- 0.88471 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 -0.48438 -0.45567 -0.39512 -0.38274 -0.36525 D1 D14 D3 A9 R5 1 -0.19105 -0.15046 -0.11812 0.09893 0.09242 RFO step: Lambda0=4.442013664D-05 Lambda=-2.54038687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03305286 RMS(Int)= 0.00067207 Iteration 2 RMS(Cart)= 0.00081229 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04266 0.00049 0.00000 0.00538 0.00538 2.04804 R2 2.65225 -0.00038 0.00000 -0.00137 -0.00137 2.65088 R3 2.80696 0.00054 0.00000 -0.00002 -0.00002 2.80694 R4 2.05401 -0.00072 0.00000 -0.00234 -0.00234 2.05167 R5 2.62945 -0.00350 0.00000 -0.00402 -0.00402 2.62544 R6 2.82249 -0.00239 0.00000 -0.00781 -0.00781 2.81468 R7 1.89857 -0.00004 0.00000 -0.00010 -0.00010 1.89847 R8 2.07580 -0.00010 0.00000 -0.00010 -0.00010 2.07571 R9 2.07821 -0.00013 0.00000 0.00015 0.00015 2.07836 R10 2.07485 0.00026 0.00000 0.00248 0.00248 2.07733 R11 2.07474 0.00000 0.00000 -0.00005 -0.00005 2.07470 R12 2.08063 -0.00013 0.00000 -0.00086 -0.00086 2.07977 R13 2.07643 0.00011 0.00000 0.00076 0.00076 2.07719 A1 2.15732 -0.00186 0.00000 -0.01233 -0.01234 2.14498 A2 2.06374 -0.00053 0.00000 -0.00635 -0.00636 2.05738 A3 2.06198 0.00239 0.00000 0.01881 0.01880 2.08078 A4 2.12874 -0.00072 0.00000 -0.01433 -0.01438 2.11436 A5 2.01303 0.00188 0.00000 0.01481 0.01480 2.02783 A6 2.10783 -0.00105 0.00000 0.00268 0.00266 2.11049 A7 1.61871 -0.00417 0.00000 -0.00065 -0.00065 1.61807 A8 2.18546 0.00166 0.00000 0.00001 0.00001 2.18547 A9 2.19754 0.00124 0.00000 0.00152 0.00152 2.19907 A10 1.93941 -0.00011 0.00000 -0.00022 -0.00022 1.93919 A11 1.92904 -0.00007 0.00000 -0.00045 -0.00045 1.92859 A12 1.97216 -0.00054 0.00000 -0.00049 -0.00049 1.97167 A13 1.87670 0.00021 0.00000 0.00119 0.00119 1.87789 A14 1.87417 0.00022 0.00000 -0.00094 -0.00094 1.87323 A15 1.86813 0.00036 0.00000 0.00103 0.00103 1.86916 A16 1.94378 0.00028 0.00000 0.00027 0.00027 1.94405 A17 1.93660 0.00003 0.00000 0.00039 0.00039 1.93699 A18 1.95887 -0.00013 0.00000 0.00016 0.00016 1.95902 A19 1.87148 0.00002 0.00000 0.00289 0.00289 1.87436 A20 1.88262 -0.00010 0.00000 -0.00169 -0.00169 1.88093 A21 1.86634 -0.00011 0.00000 -0.00202 -0.00202 1.86431 D1 -0.91110 0.00082 0.00000 0.01766 0.01767 -0.89343 D2 1.51168 -0.00054 0.00000 0.01923 0.01925 1.53093 D3 2.21182 0.00093 0.00000 0.02619 0.02618 2.23800 D4 -1.64858 -0.00043 0.00000 0.02777 0.02776 -1.62082 D5 -0.48019 -0.00008 0.00000 -0.06359 -0.06359 -0.54378 D6 1.60321 0.00015 0.00000 -0.05952 -0.05951 1.54370 D7 -2.59302 -0.00006 0.00000 -0.06172 -0.06171 -2.65473 D8 2.67905 -0.00018 0.00000 -0.07158 -0.07158 2.60747 D9 -1.52073 0.00006 0.00000 -0.06750 -0.06751 -1.58824 D10 0.56622 -0.00015 0.00000 -0.06970 -0.06971 0.49651 D11 2.04250 -0.00100 0.00000 -0.00814 -0.00808 2.03442 D12 -0.37267 0.00014 0.00000 -0.00877 -0.00870 -0.38137 D13 -1.38747 -0.00027 0.00000 0.00751 0.00744 -1.38003 D14 2.48054 0.00087 0.00000 0.00688 0.00682 2.48736 D15 -1.20358 0.00008 0.00000 0.04368 0.04373 -1.15985 D16 0.87855 0.00022 0.00000 0.04473 0.04477 0.92333 D17 2.97149 0.00026 0.00000 0.04539 0.04544 3.01693 D18 2.20824 -0.00023 0.00000 0.03349 0.03344 2.24168 D19 -1.99281 -0.00009 0.00000 0.03453 0.03449 -1.95833 D20 0.10012 -0.00006 0.00000 0.03520 0.03515 0.13528 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.104237 0.001800 NO RMS Displacement 0.032919 0.001200 NO Predicted change in Energy=-1.096537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895300 0.127910 -0.108671 2 6 0 0.883861 -0.526798 0.590006 3 1 0 -1.359870 0.014721 0.863920 4 1 0 1.104180 -1.356448 1.254745 5 7 0 0.132772 -0.710750 -0.564221 6 1 0 -0.000976 -1.580259 -1.049347 7 6 0 1.695909 0.706302 0.786349 8 1 0 1.477794 1.173283 1.756334 9 1 0 2.769378 0.467853 0.766050 10 1 0 1.518636 1.464711 0.010597 11 6 0 -1.370526 1.232119 -0.981139 12 1 0 -2.433392 1.447948 -0.810617 13 1 0 -0.810836 2.158982 -0.783849 14 1 0 -1.241620 1.003877 -2.048628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020447 0.000000 3 H 1.083776 2.324350 0.000000 4 H 2.839040 1.085697 2.846822 0.000000 5 N 1.402787 1.389321 2.189493 2.160833 0.000000 6 H 2.145351 2.140138 2.837454 2.565210 1.004629 7 C 2.801779 1.489466 3.134021 2.196468 2.505090 8 H 3.194155 2.145543 3.192336 2.605900 3.277750 9 H 3.782931 2.139042 4.155189 2.517892 3.179688 10 H 2.761946 2.169047 3.334131 3.111047 2.642662 11 C 1.485367 3.262597 2.210523 4.221850 2.491679 12 H 2.144983 4.106767 2.451665 4.964350 3.362423 13 H 2.142020 3.460187 2.759427 4.492371 3.028861 14 H 2.156545 3.717932 3.078205 4.688943 2.651860 6 7 8 9 10 6 H 0.000000 7 C 3.387854 0.000000 8 H 4.200071 1.098416 0.000000 9 H 3.894263 1.099820 1.773833 0.000000 10 H 3.564343 1.099273 1.770367 1.768839 0.000000 11 C 3.128863 3.578201 3.950968 4.558023 3.063477 12 H 3.891487 4.489039 4.686369 5.524064 4.036483 13 H 3.835138 3.295387 3.558365 4.252063 2.557263 14 H 3.035707 4.093253 4.679919 4.929283 3.474447 11 12 13 14 11 C 0.000000 12 H 1.097882 0.000000 13 H 1.100569 1.771715 0.000000 14 H 1.099201 1.774878 1.766213 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840607 -0.279883 0.458189 2 6 0 1.151818 -0.490764 0.197464 3 1 0 -0.740371 -0.320348 1.536561 4 1 0 1.849784 -1.153813 0.699407 5 7 0 0.004865 -0.983327 -0.412532 6 1 0 -0.139574 -1.927734 -0.723195 7 6 0 1.647099 0.882253 -0.099235 8 1 0 1.820032 1.448853 0.825738 9 1 0 2.600773 0.838077 -0.645276 10 1 0 0.948765 1.466377 -0.715296 11 6 0 -1.917631 0.572179 -0.107783 12 1 0 -2.784959 0.619743 0.563652 13 1 0 -1.564365 1.602978 -0.262407 14 1 0 -2.268215 0.206452 -1.083271 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0326938 3.5133804 2.8816134 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4169453752 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001307 -0.000698 -0.001902 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851393295682E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0046 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 -0.000484594 -0.000360993 0.000206580 2 6 0.000353756 -0.001070484 -0.000098516 3 1 0.000077523 0.000166351 -0.000166736 4 1 0.000070459 0.000062664 0.000507111 5 7 -0.000517702 0.001063787 -0.000548526 6 1 0.000099680 -0.000054258 0.000114006 7 6 0.000012806 0.000486826 -0.000253382 8 1 -0.000031531 0.000042630 0.000020882 9 1 0.000030515 0.000043785 0.000036084 10 1 -0.000122113 -0.000251784 0.000062771 11 6 0.000510977 -0.000131461 0.000039094 12 1 0.000024748 -0.000059912 0.000029439 13 1 -0.000042356 0.000070253 0.000016160 14 1 0.000017831 -0.000007405 0.000035032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070484 RMS 0.000324666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057926 RMS 0.000249141 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05414 -0.00072 0.00085 0.01043 0.01504 Eigenvalues --- 0.02621 0.04167 0.04503 0.04603 0.04636 Eigenvalues --- 0.04685 0.08205 0.09754 0.10041 0.10795 Eigenvalues --- 0.11081 0.11576 0.11869 0.12031 0.12646 Eigenvalues --- 0.14023 0.19307 0.23157 0.25070 0.25645 Eigenvalues --- 0.25952 0.26020 0.26035 0.27501 0.27606 Eigenvalues --- 0.27779 0.36694 0.37597 0.40681 0.51358 Eigenvalues --- 0.88479 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.48321 0.45568 0.39759 0.37915 0.36802 D1 D14 D3 A9 R5 1 0.19162 0.14893 0.11509 -0.10079 -0.09118 RFO step: Lambda0=1.337605032D-07 Lambda=-7.51160347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09997778 RMS(Int)= 0.03202491 Iteration 2 RMS(Cart)= 0.03952708 RMS(Int)= 0.00145333 Iteration 3 RMS(Cart)= 0.00152158 RMS(Int)= 0.00007407 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00007405 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04804 -0.00020 0.00000 -0.00469 -0.00469 2.04335 R2 2.65088 -0.00022 0.00000 0.00115 0.00115 2.65203 R3 2.80694 -0.00033 0.00000 -0.00211 -0.00211 2.80483 R4 2.05167 0.00028 0.00000 0.00171 0.00171 2.05338 R5 2.62544 0.00031 0.00000 0.00309 0.00309 2.62853 R6 2.81468 0.00019 0.00000 0.00727 0.00727 2.82195 R7 1.89847 -0.00002 0.00000 0.00191 0.00191 1.90039 R8 2.07571 0.00004 0.00000 -0.00027 -0.00027 2.07543 R9 2.07836 0.00002 0.00000 0.00018 0.00018 2.07854 R10 2.07733 -0.00020 0.00000 -0.00323 -0.00323 2.07409 R11 2.07470 -0.00003 0.00000 0.00245 0.00245 2.07714 R12 2.07977 0.00004 0.00000 -0.00082 -0.00082 2.07896 R13 2.07719 -0.00003 0.00000 -0.00084 -0.00084 2.07635 A1 2.14498 0.00039 0.00000 0.01016 0.00996 2.15493 A2 2.05738 0.00015 0.00000 0.00144 0.00125 2.05863 A3 2.08078 -0.00055 0.00000 -0.01191 -0.01211 2.06868 A4 2.11436 0.00088 0.00000 0.02770 0.02766 2.14203 A5 2.02783 0.00020 0.00000 -0.00609 -0.00620 2.02163 A6 2.11049 -0.00106 0.00000 -0.01594 -0.01601 2.09447 A7 1.61807 0.00012 0.00000 0.00894 0.00886 1.62693 A8 2.18547 0.00006 0.00000 -0.01013 -0.01023 2.17523 A9 2.19907 -0.00008 0.00000 -0.01700 -0.01707 2.18200 A10 1.93919 0.00004 0.00000 -0.00036 -0.00037 1.93882 A11 1.92859 0.00015 0.00000 0.00124 0.00124 1.92983 A12 1.97167 -0.00033 0.00000 -0.00342 -0.00342 1.96825 A13 1.87789 -0.00003 0.00000 0.00094 0.00094 1.87883 A14 1.87323 0.00008 0.00000 0.00161 0.00161 1.87484 A15 1.86916 0.00009 0.00000 0.00021 0.00021 1.86936 A16 1.94405 -0.00011 0.00000 -0.00910 -0.00910 1.93494 A17 1.93699 0.00009 0.00000 0.00591 0.00589 1.94288 A18 1.95902 -0.00002 0.00000 0.00403 0.00400 1.96303 A19 1.87436 -0.00001 0.00000 -0.00131 -0.00130 1.87306 A20 1.88093 0.00004 0.00000 -0.00376 -0.00377 1.87716 A21 1.86431 0.00000 0.00000 0.00431 0.00426 1.86858 D1 -0.89343 -0.00010 0.00000 0.00999 0.01005 -0.88338 D2 1.53093 -0.00002 0.00000 -0.01448 -0.01441 1.51652 D3 2.23800 -0.00025 0.00000 -0.02743 -0.02750 2.21051 D4 -1.62082 -0.00017 0.00000 -0.05190 -0.05195 -1.67278 D5 -0.54378 -0.00010 0.00000 -0.30892 -0.30887 -0.85264 D6 1.54370 -0.00012 0.00000 -0.31266 -0.31263 1.23107 D7 -2.65473 -0.00007 0.00000 -0.30042 -0.30036 -2.95509 D8 2.60747 0.00004 0.00000 -0.27343 -0.27347 2.33400 D9 -1.58824 0.00002 0.00000 -0.27717 -0.27723 -1.86547 D10 0.49651 0.00007 0.00000 -0.26493 -0.26496 0.23155 D11 2.03442 0.00006 0.00000 -0.01252 -0.01261 2.02180 D12 -0.38137 -0.00010 0.00000 0.00776 0.00761 -0.37377 D13 -1.38003 0.00019 0.00000 0.01140 0.01155 -1.36848 D14 2.48736 0.00002 0.00000 0.03168 0.03177 2.51913 D15 -1.15985 0.00004 0.00000 0.10565 0.10557 -1.05429 D16 0.92333 0.00014 0.00000 0.10740 0.10732 1.03065 D17 3.01693 0.00014 0.00000 0.10623 0.10614 3.12307 D18 2.24168 -0.00020 0.00000 0.07767 0.07775 2.31943 D19 -1.95833 -0.00010 0.00000 0.07942 0.07950 -1.87882 D20 0.13528 -0.00010 0.00000 0.07824 0.07833 0.21360 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.502039 0.001800 NO RMS Displacement 0.134298 0.001200 NO Predicted change in Energy=-3.265572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911357 0.133144 -0.087484 2 6 0 0.876957 -0.541304 0.598336 3 1 0 -1.363985 0.060023 0.891792 4 1 0 1.101917 -1.343810 1.295530 5 7 0 0.099182 -0.729473 -0.539389 6 1 0 -0.063391 -1.615049 -0.987320 7 6 0 1.697912 0.697422 0.745204 8 1 0 1.567404 1.142201 1.740867 9 1 0 2.766636 0.469994 0.619038 10 1 0 1.442051 1.466844 0.005495 11 6 0 -1.345071 1.242303 -0.973295 12 1 0 -2.441736 1.300641 -1.019246 13 1 0 -0.980558 2.213222 -0.606213 14 1 0 -0.975952 1.127291 -2.001787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.030590 0.000000 3 H 1.081295 2.338703 0.000000 4 H 2.854364 1.086601 2.866081 0.000000 5 N 1.403395 1.390956 2.193727 2.179407 0.000000 6 H 2.141245 2.133421 2.833456 2.577385 1.005642 7 C 2.796438 1.493312 3.130971 2.196520 2.498429 8 H 3.241191 2.148553 3.238067 2.568122 3.295209 9 H 3.760356 2.143371 4.159868 2.553198 3.145789 10 H 2.706645 2.168744 3.261672 3.111215 2.631350 11 C 1.484252 3.254026 2.208323 4.221765 2.482347 12 H 2.138525 4.125900 2.520465 4.990870 3.287536 13 H 2.144899 3.533937 2.650905 4.539362 3.135245 14 H 2.158021 3.602516 3.108444 4.614778 2.596555 6 7 8 9 10 6 H 0.000000 7 C 3.383984 0.000000 8 H 4.207721 1.098273 0.000000 9 H 3.864821 1.099915 1.774406 0.000000 10 H 3.570728 1.097563 1.769921 1.767674 0.000000 11 C 3.131671 3.536931 3.982362 4.476396 2.962515 12 H 3.762817 4.540247 4.869962 5.522779 4.020139 13 H 3.955009 3.361277 3.626015 4.310632 2.607738 14 H 3.063061 3.857499 4.525079 4.616030 3.160888 11 12 13 14 11 C 0.000000 12 H 1.099176 0.000000 13 H 1.100137 1.771564 0.000000 14 H 1.098759 1.773121 1.768302 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844027 -0.297825 0.462238 2 6 0 1.158597 -0.496518 0.191469 3 1 0 -0.746684 -0.337757 1.538402 4 1 0 1.873034 -1.140275 0.697294 5 7 0 0.007068 -0.983845 -0.417836 6 1 0 -0.128315 -1.933454 -0.719881 7 6 0 1.623985 0.893232 -0.094868 8 1 0 1.876722 1.424274 0.832667 9 1 0 2.524794 0.876852 -0.725810 10 1 0 0.871261 1.493122 -0.622301 11 6 0 -1.898707 0.576488 -0.108926 12 1 0 -2.863691 0.401198 0.387328 13 1 0 -1.651111 1.640264 0.022901 14 1 0 -2.044573 0.410421 -1.185224 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9275024 3.5610918 2.9046536 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5049797761 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012728 0.001548 -0.003164 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.852957254939E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0046 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 0.001500552 0.001152436 -0.000373500 2 6 -0.000399032 0.002869959 -0.000005176 3 1 -0.000059566 -0.000483364 0.000639840 4 1 -0.000813770 -0.000185207 -0.001880381 5 7 0.002237401 -0.002882035 0.002360866 6 1 -0.000152768 0.000088744 -0.000242470 7 6 -0.000599383 -0.001578363 0.000523531 8 1 -0.000052142 -0.000046504 -0.000148139 9 1 -0.000137241 -0.000209871 0.000099877 10 1 0.000142882 0.000553895 -0.000494245 11 6 -0.001617032 0.000658661 -0.000247436 12 1 -0.000113756 0.000220432 -0.000099635 13 1 0.000114558 -0.000234317 0.000032023 14 1 -0.000050702 0.000075534 -0.000165155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882035 RMS 0.001012441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464618 RMS 0.000814445 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05425 0.00031 0.00061 0.01042 0.01502 Eigenvalues --- 0.02601 0.04180 0.04505 0.04604 0.04636 Eigenvalues --- 0.04685 0.08200 0.09793 0.10029 0.10796 Eigenvalues --- 0.11060 0.11603 0.11869 0.12045 0.12665 Eigenvalues --- 0.14024 0.19334 0.23162 0.25078 0.25649 Eigenvalues --- 0.25954 0.26020 0.26035 0.27512 0.27606 Eigenvalues --- 0.27779 0.36688 0.37595 0.40724 0.51371 Eigenvalues --- 0.88472 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.48212 0.45560 0.39657 0.38001 0.37137 D1 D14 D3 A9 R5 1 0.19133 0.14932 0.11573 -0.09678 -0.09113 RFO step: Lambda0=4.694222317D-06 Lambda=-3.09023353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06115629 RMS(Int)= 0.00250728 Iteration 2 RMS(Cart)= 0.00265347 RMS(Int)= 0.00003801 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00003788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 0.00064 0.00000 0.00376 0.00376 2.04711 R2 2.65203 0.00095 0.00000 -0.00097 -0.00097 2.65107 R3 2.80483 0.00131 0.00000 0.00191 0.00191 2.80674 R4 2.05338 -0.00124 0.00000 -0.00167 -0.00167 2.05171 R5 2.62853 -0.00241 0.00000 -0.00260 -0.00260 2.62593 R6 2.82195 -0.00142 0.00000 -0.00547 -0.00547 2.81648 R7 1.90039 0.00005 0.00000 -0.00152 -0.00152 1.89887 R8 2.07543 -0.00015 0.00000 0.00023 0.00023 2.07567 R9 2.07854 -0.00010 0.00000 -0.00034 -0.00034 2.07820 R10 2.07409 0.00069 0.00000 0.00272 0.00272 2.07681 R11 2.07714 0.00013 0.00000 -0.00096 -0.00096 2.07619 R12 2.07896 -0.00016 0.00000 -0.00001 -0.00001 2.07895 R13 2.07635 0.00013 0.00000 0.00030 0.00030 2.07666 A1 2.15493 -0.00159 0.00000 -0.00782 -0.00792 2.14701 A2 2.05863 -0.00057 0.00000 -0.00255 -0.00265 2.05598 A3 2.06868 0.00218 0.00000 0.01144 0.01134 2.08002 A4 2.14203 -0.00246 0.00000 -0.02049 -0.02050 2.12153 A5 2.02163 0.00056 0.00000 0.00619 0.00614 2.02777 A6 2.09447 0.00188 0.00000 0.01103 0.01100 2.10547 A7 1.62693 -0.00146 0.00000 -0.00630 -0.00636 1.62057 A8 2.17523 0.00038 0.00000 0.00836 0.00829 2.18352 A9 2.18200 0.00050 0.00000 0.01302 0.01297 2.19496 A10 1.93882 -0.00005 0.00000 0.00072 0.00072 1.93954 A11 1.92983 -0.00042 0.00000 -0.00048 -0.00048 1.92935 A12 1.96825 0.00045 0.00000 0.00127 0.00127 1.96952 A13 1.87883 0.00010 0.00000 -0.00091 -0.00091 1.87792 A14 1.87484 -0.00006 0.00000 -0.00149 -0.00149 1.87336 A15 1.86936 -0.00003 0.00000 0.00077 0.00077 1.87014 A16 1.93494 0.00037 0.00000 0.00427 0.00427 1.93921 A17 1.94288 -0.00038 0.00000 -0.00402 -0.00403 1.93885 A18 1.96303 0.00018 0.00000 -0.00099 -0.00099 1.96203 A19 1.87306 -0.00001 0.00000 0.00110 0.00110 1.87416 A20 1.87716 -0.00018 0.00000 0.00125 0.00125 1.87841 A21 1.86858 0.00001 0.00000 -0.00153 -0.00154 1.86704 D1 -0.88338 0.00047 0.00000 -0.00779 -0.00777 -0.89115 D2 1.51652 -0.00005 0.00000 0.01158 0.01162 1.52814 D3 2.21051 0.00084 0.00000 0.01912 0.01909 2.22959 D4 -1.67278 0.00032 0.00000 0.03850 0.03847 -1.63431 D5 -0.85264 0.00028 0.00000 0.11214 0.11217 -0.74048 D6 1.23107 0.00026 0.00000 0.11371 0.11372 1.34479 D7 -2.95509 0.00013 0.00000 0.10822 0.10824 -2.84685 D8 2.33400 -0.00003 0.00000 0.08690 0.08688 2.42088 D9 -1.86547 -0.00005 0.00000 0.08846 0.08844 -1.77703 D10 0.23155 -0.00019 0.00000 0.08298 0.08296 0.31451 D11 2.02180 -0.00042 0.00000 0.01053 0.01049 2.03229 D12 -0.37377 0.00019 0.00000 -0.00592 -0.00600 -0.37977 D13 -1.36848 -0.00044 0.00000 -0.00446 -0.00438 -1.37286 D14 2.51913 0.00017 0.00000 -0.02091 -0.02087 2.49827 D15 -1.05429 -0.00023 0.00000 -0.09696 -0.09700 -1.15128 D16 1.03065 -0.00040 0.00000 -0.09795 -0.09799 0.93266 D17 3.12307 -0.00043 0.00000 -0.09644 -0.09648 3.02659 D18 2.31943 0.00023 0.00000 -0.07919 -0.07915 2.24028 D19 -1.87882 0.00006 0.00000 -0.08018 -0.08013 -1.95896 D20 0.21360 0.00003 0.00000 -0.07867 -0.07863 0.13498 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.199384 0.001800 NO RMS Displacement 0.061116 0.001200 NO Predicted change in Energy=-1.692264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900062 0.135687 -0.093901 2 6 0 0.881631 -0.533812 0.591910 3 1 0 -1.354154 0.044601 0.885388 4 1 0 1.102377 -1.352826 1.269604 5 7 0 0.112215 -0.721935 -0.549818 6 1 0 -0.039936 -1.598111 -1.017646 7 6 0 1.703865 0.697978 0.759166 8 1 0 1.503851 1.179239 1.726045 9 1 0 2.775676 0.454177 0.724548 10 1 0 1.516162 1.445865 -0.023929 11 6 0 -1.363568 1.239993 -0.972355 12 1 0 -2.456557 1.344509 -0.933256 13 1 0 -0.930081 2.201993 -0.661005 14 1 0 -1.081410 1.086094 -2.023223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023115 0.000000 3 H 1.083284 2.327965 0.000000 4 H 2.843340 1.085718 2.852187 0.000000 5 N 1.402883 1.389580 2.190350 2.165351 0.000000 6 H 2.144569 2.138384 2.836760 2.568376 1.004837 7 C 2.797201 1.490419 3.129587 2.197301 2.502587 8 H 3.190611 2.146617 3.187836 2.604011 3.275769 9 H 3.779198 2.140355 4.153205 2.522355 3.178249 10 H 2.749473 2.168181 3.321011 3.110807 2.635713 11 C 1.485264 3.261016 2.209131 4.222556 2.491111 12 H 2.142065 4.122829 2.492493 4.979380 3.319007 13 H 2.142925 3.512367 2.688031 4.527127 3.106139 14 H 2.158343 3.649184 3.101470 4.643272 2.620044 6 7 8 9 10 6 H 0.000000 7 C 3.386728 0.000000 8 H 4.198188 1.098396 0.000000 9 H 3.895483 1.099734 1.773767 0.000000 10 H 3.560155 1.099002 1.770212 1.769191 0.000000 11 C 3.131914 3.563859 3.937911 4.542061 3.038872 12 H 3.808699 4.537776 4.773261 5.560329 4.076720 13 H 3.919227 3.349122 3.559221 4.325188 2.638504 14 H 3.049723 3.956019 4.555136 4.777727 3.297574 11 12 13 14 11 C 0.000000 12 H 1.098671 0.000000 13 H 1.100134 1.771872 0.000000 14 H 1.098919 1.773650 1.767419 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840262 -0.285185 0.458133 2 6 0 1.155068 -0.491881 0.195588 3 1 0 -0.740711 -0.323546 1.536150 4 1 0 1.858178 -1.148271 0.699148 5 7 0 0.007518 -0.985316 -0.413169 6 1 0 -0.133625 -1.931478 -0.720663 7 6 0 1.637633 0.887270 -0.098388 8 1 0 1.810245 1.452124 0.827689 9 1 0 2.588607 0.854058 -0.649714 10 1 0 0.929695 1.466152 -0.707917 11 6 0 -1.912292 0.572594 -0.108413 12 1 0 -2.845872 0.467119 0.461131 13 1 0 -1.626969 1.634649 -0.078014 14 1 0 -2.133061 0.329617 -1.157148 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9932272 3.5306725 2.8887912 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4437574846 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006442 0.000211 0.001037 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851278027966E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0046 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 0.000005161 0.000032721 -0.000052239 2 6 0.000105537 -0.000056469 -0.000029499 3 1 0.000004997 -0.000002162 0.000011062 4 1 -0.000069405 0.000000348 -0.000062896 5 7 0.000127775 0.000141004 0.000196648 6 1 0.000013702 0.000003582 0.000009028 7 6 -0.000109538 -0.000048747 -0.000035234 8 1 -0.000023524 0.000007904 -0.000012533 9 1 -0.000008938 -0.000013529 0.000026787 10 1 -0.000028381 -0.000029927 -0.000051057 11 6 -0.000034074 -0.000070500 -0.000033465 12 1 0.000003896 0.000030502 0.000045376 13 1 0.000042339 -0.000013122 0.000014902 14 1 -0.000029548 0.000018395 -0.000026880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196648 RMS 0.000057562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228449 RMS 0.000062700 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 10 11 13 14 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05436 0.00039 0.00086 0.01052 0.01494 Eigenvalues --- 0.02627 0.04119 0.04479 0.04603 0.04636 Eigenvalues --- 0.04679 0.08196 0.09832 0.10043 0.10799 Eigenvalues --- 0.11077 0.11602 0.11875 0.12045 0.12669 Eigenvalues --- 0.14024 0.19316 0.23161 0.25078 0.25650 Eigenvalues --- 0.25954 0.26020 0.26035 0.27510 0.27604 Eigenvalues --- 0.27776 0.36684 0.37598 0.40712 0.51344 Eigenvalues --- 0.88308 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.47997 0.45874 0.39637 0.38220 0.36813 D1 D14 D3 A9 R5 1 0.19359 0.14565 0.11705 -0.09922 -0.09092 RFO step: Lambda0=3.610257933D-08 Lambda=-1.70078866D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03306191 RMS(Int)= 0.00091346 Iteration 2 RMS(Cart)= 0.00095116 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00001 0.00000 -0.00005 -0.00005 2.04706 R2 2.65107 -0.00001 0.00000 -0.00030 -0.00030 2.65077 R3 2.80674 -0.00002 0.00000 -0.00041 -0.00041 2.80633 R4 2.05171 -0.00005 0.00000 0.00056 0.00056 2.05227 R5 2.62593 -0.00023 0.00000 0.00026 0.00026 2.62619 R6 2.81648 -0.00017 0.00000 0.00007 0.00007 2.81656 R7 1.89887 -0.00001 0.00000 -0.00005 -0.00005 1.89882 R8 2.07567 0.00000 0.00000 0.00020 0.00020 2.07587 R9 2.07820 -0.00001 0.00000 -0.00014 -0.00014 2.07806 R10 2.07681 0.00002 0.00000 -0.00023 -0.00023 2.07658 R11 2.07619 0.00000 0.00000 -0.00052 -0.00052 2.07567 R12 2.07895 0.00001 0.00000 0.00050 0.00050 2.07946 R13 2.07666 0.00002 0.00000 0.00014 0.00014 2.07680 A1 2.14701 -0.00005 0.00000 0.00003 0.00003 2.14704 A2 2.05598 -0.00003 0.00000 0.00088 0.00088 2.05686 A3 2.08002 0.00008 0.00000 -0.00094 -0.00094 2.07908 A4 2.12153 0.00002 0.00000 -0.00054 -0.00054 2.12098 A5 2.02777 0.00017 0.00000 -0.00200 -0.00200 2.02577 A6 2.10547 -0.00019 0.00000 0.00154 0.00154 2.10701 A7 1.62057 -0.00008 0.00000 0.00001 0.00001 1.62058 A8 2.18352 0.00005 0.00000 0.00029 0.00029 2.18382 A9 2.19496 0.00000 0.00000 0.00055 0.00055 2.19551 A10 1.93954 0.00001 0.00000 -0.00019 -0.00019 1.93934 A11 1.92935 0.00000 0.00000 0.00018 0.00018 1.92953 A12 1.96952 -0.00008 0.00000 0.00053 0.00053 1.97005 A13 1.87792 0.00001 0.00000 -0.00020 -0.00020 1.87772 A14 1.87336 0.00003 0.00000 -0.00020 -0.00020 1.87316 A15 1.87014 0.00004 0.00000 -0.00016 -0.00016 1.86998 A16 1.93921 -0.00001 0.00000 0.00142 0.00142 1.94063 A17 1.93885 -0.00007 0.00000 -0.00085 -0.00085 1.93800 A18 1.96203 0.00007 0.00000 -0.00069 -0.00069 1.96135 A19 1.87416 0.00001 0.00000 -0.00011 -0.00011 1.87405 A20 1.87841 0.00000 0.00000 0.00115 0.00115 1.87956 A21 1.86704 0.00000 0.00000 -0.00093 -0.00093 1.86611 D1 -0.89115 0.00006 0.00000 -0.00138 -0.00138 -0.89252 D2 1.52814 0.00001 0.00000 -0.00028 -0.00028 1.52786 D3 2.22959 0.00003 0.00000 -0.00264 -0.00264 2.22696 D4 -1.63431 -0.00001 0.00000 -0.00154 -0.00154 -1.63585 D5 -0.74048 0.00005 0.00000 0.07138 0.07138 -0.66909 D6 1.34479 0.00001 0.00000 0.07162 0.07162 1.41641 D7 -2.84685 0.00001 0.00000 0.06938 0.06938 -2.77747 D8 2.42088 0.00007 0.00000 0.07259 0.07259 2.49347 D9 -1.77703 0.00003 0.00000 0.07282 0.07282 -1.70421 D10 0.31451 0.00003 0.00000 0.07058 0.07058 0.38509 D11 2.03229 -0.00002 0.00000 0.00408 0.00408 2.03637 D12 -0.37977 -0.00001 0.00000 0.00314 0.00314 -0.37663 D13 -1.37286 0.00003 0.00000 -0.00072 -0.00073 -1.37358 D14 2.49827 0.00004 0.00000 -0.00166 -0.00166 2.49660 D15 -1.15128 -0.00002 0.00000 -0.03195 -0.03195 -1.18324 D16 0.93266 0.00000 0.00000 -0.03221 -0.03221 0.90045 D17 3.02659 -0.00001 0.00000 -0.03193 -0.03193 2.99467 D18 2.24028 -0.00005 0.00000 -0.02757 -0.02757 2.21271 D19 -1.95896 -0.00003 0.00000 -0.02783 -0.02783 -1.98679 D20 0.13498 -0.00004 0.00000 -0.02755 -0.02755 0.10743 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.109607 0.001800 NO RMS Displacement 0.033061 0.001200 NO Predicted change in Energy=-8.791498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900398 0.129960 -0.098420 2 6 0 0.883571 -0.532763 0.588029 3 1 0 -1.357112 0.029944 0.878746 4 1 0 1.110447 -1.355611 1.259501 5 7 0 0.117886 -0.719002 -0.556680 6 1 0 -0.027687 -1.593002 -1.030581 7 6 0 1.699587 0.701734 0.765790 8 1 0 1.473730 1.190991 1.723037 9 1 0 2.772222 0.459467 0.761436 10 1 0 1.531693 1.442764 -0.028075 11 6 0 -1.365027 1.237966 -0.971235 12 1 0 -2.449650 1.386175 -0.881230 13 1 0 -0.879840 2.186829 -0.697132 14 1 0 -1.139412 1.057999 -2.031657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023106 0.000000 3 H 1.083256 2.328479 0.000000 4 H 2.845060 1.086014 2.855448 0.000000 5 N 1.402726 1.389718 2.190202 2.165401 0.000000 6 H 2.144561 2.138783 2.836697 2.568302 1.004813 7 C 2.798876 1.490458 3.131688 2.196248 2.503836 8 H 3.174898 2.146593 3.174040 2.613814 3.268563 9 H 3.786299 2.140466 4.153270 2.510791 3.189313 10 H 2.764683 2.168491 3.341195 3.109052 2.636571 11 C 1.485047 3.259291 2.209482 4.222652 2.490103 12 H 2.142674 4.117208 2.475988 4.977390 3.336067 13 H 2.142333 3.486752 2.713547 4.509827 3.075555 14 H 2.157728 3.672293 3.094307 4.660375 2.629465 6 7 8 9 10 6 H 0.000000 7 C 3.387659 0.000000 8 H 4.193720 1.098502 0.000000 9 H 3.906846 1.099662 1.773664 0.000000 10 H 3.557043 1.098879 1.770069 1.768930 0.000000 11 C 3.131514 3.563237 3.914058 4.552476 3.053274 12 H 3.842356 4.516337 4.713090 5.552034 4.072121 13 H 3.889020 3.316488 3.519688 4.295201 2.610893 14 H 3.043992 4.001568 4.576454 4.843603 3.361129 11 12 13 14 11 C 0.000000 12 H 1.098396 0.000000 13 H 1.100400 1.771791 0.000000 14 H 1.098993 1.774234 1.767086 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841288 -0.285925 0.458709 2 6 0 1.154001 -0.491908 0.195367 3 1 0 -0.742019 -0.325245 1.536690 4 1 0 1.859296 -1.149184 0.695341 5 7 0 0.006189 -0.985706 -0.412915 6 1 0 -0.135047 -1.931564 -0.721224 7 6 0 1.638319 0.886785 -0.098072 8 1 0 1.784549 1.460221 0.827398 9 1 0 2.603426 0.853175 -0.624090 10 1 0 0.944421 1.457716 -0.730589 11 6 0 -1.911125 0.573743 -0.108553 12 1 0 -2.823563 0.526380 0.501109 13 1 0 -1.594198 1.626904 -0.144454 14 1 0 -2.179626 0.285372 -1.134484 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9886397 3.5318624 2.8891150 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4443046624 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002342 -0.000196 0.000648 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851198184190E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0046 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 0.000045401 0.000128168 0.000132006 2 6 0.000287305 -0.000362806 -0.000181572 3 1 0.000047559 0.000006368 0.000026055 4 1 -0.000299356 0.000071718 -0.000047381 5 7 0.000361454 0.000188330 0.000246952 6 1 0.000040664 0.000002027 0.000029707 7 6 -0.000216433 -0.000006538 -0.000060537 8 1 0.000005151 0.000005807 -0.000005029 9 1 -0.000016231 -0.000017605 0.000009845 10 1 -0.000134324 -0.000046666 -0.000081105 11 6 -0.000116061 0.000015910 -0.000060192 12 1 -0.000004299 0.000030431 -0.000003942 13 1 0.000010487 -0.000021592 0.000006762 14 1 -0.000011317 0.000006448 -0.000011570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362806 RMS 0.000130020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555011 RMS 0.000145827 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05470 0.00038 0.00107 0.00952 0.01607 Eigenvalues --- 0.02478 0.03786 0.04405 0.04596 0.04635 Eigenvalues --- 0.04678 0.08161 0.09860 0.10048 0.10803 Eigenvalues --- 0.11077 0.11604 0.11890 0.12037 0.12685 Eigenvalues --- 0.14015 0.19282 0.23156 0.25080 0.25657 Eigenvalues --- 0.25955 0.26021 0.26035 0.27500 0.27597 Eigenvalues --- 0.27771 0.36658 0.37599 0.40629 0.51245 Eigenvalues --- 0.86891 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.47261 0.46955 0.39799 0.38601 0.36798 D1 D14 D3 A9 R5 1 0.19509 0.12936 0.11155 -0.09520 -0.09105 RFO step: Lambda0=7.325890487D-08 Lambda=-5.38337748D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572416 RMS(Int)= 0.00002719 Iteration 2 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04706 0.00000 0.00000 0.00005 0.00005 2.04710 R2 2.65077 0.00015 0.00000 0.00081 0.00081 2.65158 R3 2.80633 0.00010 0.00000 0.00020 0.00020 2.80653 R4 2.05227 -0.00015 0.00000 -0.00074 -0.00074 2.05153 R5 2.62619 -0.00056 0.00000 -0.00018 -0.00018 2.62600 R6 2.81656 -0.00027 0.00000 -0.00042 -0.00042 2.81614 R7 1.89882 -0.00002 0.00000 0.00031 0.00031 1.89913 R8 2.07587 0.00000 0.00000 -0.00005 -0.00005 2.07582 R9 2.07806 -0.00001 0.00000 -0.00004 -0.00004 2.07802 R10 2.07658 0.00005 0.00000 0.00039 0.00039 2.07697 R11 2.07567 0.00001 0.00000 -0.00010 -0.00010 2.07557 R12 2.07946 -0.00001 0.00000 0.00004 0.00004 2.07950 R13 2.07680 0.00001 0.00000 0.00004 0.00004 2.07684 A1 2.14704 -0.00007 0.00000 -0.00038 -0.00038 2.14666 A2 2.05686 -0.00002 0.00000 0.00009 0.00009 2.05695 A3 2.07908 0.00009 0.00000 0.00030 0.00030 2.07938 A4 2.12098 0.00008 0.00000 -0.00044 -0.00044 2.12054 A5 2.02577 0.00044 0.00000 0.00259 0.00259 2.02837 A6 2.10701 -0.00050 0.00000 -0.00117 -0.00117 2.10584 A7 1.62058 -0.00024 0.00000 -0.00014 -0.00015 1.62043 A8 2.18382 0.00015 0.00000 -0.00191 -0.00191 2.18190 A9 2.19551 0.00000 0.00000 -0.00175 -0.00175 2.19376 A10 1.93934 0.00005 0.00000 0.00057 0.00057 1.93991 A11 1.92953 0.00002 0.00000 0.00013 0.00013 1.92966 A12 1.97005 -0.00023 0.00000 -0.00104 -0.00104 1.96901 A13 1.87772 0.00000 0.00000 -0.00012 -0.00012 1.87759 A14 1.87316 0.00006 0.00000 0.00013 0.00013 1.87329 A15 1.86998 0.00010 0.00000 0.00037 0.00037 1.87035 A16 1.94063 0.00004 0.00000 0.00033 0.00033 1.94096 A17 1.93800 -0.00004 0.00000 -0.00025 -0.00025 1.93776 A18 1.96135 0.00002 0.00000 -0.00009 -0.00009 1.96125 A19 1.87405 -0.00001 0.00000 -0.00005 -0.00005 1.87400 A20 1.87956 -0.00002 0.00000 0.00018 0.00018 1.87974 A21 1.86611 0.00000 0.00000 -0.00011 -0.00011 1.86600 D1 -0.89252 0.00012 0.00000 0.00194 0.00194 -0.89058 D2 1.52786 0.00000 0.00000 -0.00252 -0.00252 1.52533 D3 2.22696 0.00013 0.00000 0.00242 0.00242 2.22938 D4 -1.63585 0.00001 0.00000 -0.00204 -0.00204 -1.63789 D5 -0.66909 0.00002 0.00000 0.01207 0.01207 -0.65702 D6 1.41641 0.00002 0.00000 0.01206 0.01206 1.42847 D7 -2.77747 0.00000 0.00000 0.01168 0.01168 -2.76579 D8 2.49347 0.00002 0.00000 0.01162 0.01162 2.50509 D9 -1.70421 0.00001 0.00000 0.01160 0.01160 -1.69261 D10 0.38509 0.00000 0.00000 0.01123 0.01123 0.39632 D11 2.03637 -0.00009 0.00000 -0.00416 -0.00416 2.03221 D12 -0.37663 -0.00005 0.00000 0.00045 0.00045 -0.37618 D13 -1.37358 0.00009 0.00000 0.00064 0.00064 -1.37294 D14 2.49660 0.00013 0.00000 0.00525 0.00524 2.50185 D15 -1.18324 0.00004 0.00000 -0.00056 -0.00056 -1.18380 D16 0.90045 0.00009 0.00000 -0.00027 -0.00027 0.90018 D17 2.99467 0.00008 0.00000 -0.00041 -0.00041 2.99426 D18 2.21271 -0.00008 0.00000 -0.00470 -0.00470 2.20801 D19 -1.98679 -0.00003 0.00000 -0.00441 -0.00441 -1.99120 D20 0.10743 -0.00004 0.00000 -0.00455 -0.00455 0.10288 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.020803 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-2.654873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898661 0.129905 -0.099517 2 6 0 0.885131 -0.533468 0.587046 3 1 0 -1.354837 0.028172 0.877750 4 1 0 1.108284 -1.356880 1.258446 5 7 0 0.120884 -0.717679 -0.558832 6 1 0 -0.025638 -1.592337 -1.031573 7 6 0 1.698835 0.701938 0.767204 8 1 0 1.468643 1.192261 1.722840 9 1 0 2.771772 0.461067 0.767501 10 1 0 1.532686 1.441531 -0.028649 11 6 0 -1.365565 1.237910 -0.971297 12 1 0 -2.448431 1.392426 -0.871865 13 1 0 -0.872671 2.184858 -0.704326 14 1 0 -1.150420 1.053746 -2.033198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023202 0.000000 3 H 1.083281 2.327532 0.000000 4 H 2.842960 1.085625 2.851361 0.000000 5 N 1.403153 1.389620 2.190391 2.164725 0.000000 6 H 2.144065 2.137904 2.835195 2.566205 1.004978 7 C 2.797393 1.490235 3.129072 2.197454 2.502721 8 H 3.170759 2.146778 3.168804 2.616036 3.266551 9 H 3.785956 2.140345 4.150718 2.512599 3.189955 10 H 2.763482 2.167725 3.340199 3.109314 2.633717 11 C 1.485151 3.260652 2.209650 4.221921 2.490780 12 H 2.142958 4.117054 2.473518 4.974649 3.339448 13 H 2.142265 3.485228 2.717856 4.507834 3.071326 14 H 2.157773 3.678097 3.093090 4.663452 2.632093 6 7 8 9 10 6 H 0.000000 7 C 3.387197 0.000000 8 H 4.192095 1.098474 0.000000 9 H 3.908790 1.099643 1.773546 0.000000 10 H 3.555079 1.099084 1.770297 1.769322 0.000000 11 C 3.131986 3.563734 3.910651 4.554609 3.054489 12 H 3.847629 4.512553 4.702768 5.550268 4.069732 13 H 3.884812 3.313170 3.515414 4.291818 2.606687 14 H 3.044691 4.010520 4.581102 4.855798 3.371595 11 12 13 14 11 C 0.000000 12 H 1.098345 0.000000 13 H 1.100422 1.771733 0.000000 14 H 1.099017 1.774326 1.767049 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840453 -0.285247 0.458516 2 6 0 1.154871 -0.491849 0.195185 3 1 0 -0.739907 -0.323706 1.536434 4 1 0 1.857473 -1.149061 0.698182 5 7 0 0.007195 -0.985276 -0.413431 6 1 0 -0.133951 -1.932500 -0.718101 7 6 0 1.637630 0.887147 -0.098267 8 1 0 1.779295 1.462652 0.826596 9 1 0 2.604705 0.854776 -0.620695 10 1 0 0.944227 1.455103 -0.734351 11 6 0 -1.912178 0.572564 -0.108265 12 1 0 -2.819937 0.534130 0.508872 13 1 0 -1.591977 1.624263 -0.156533 14 1 0 -2.189513 0.275585 -1.129405 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9927336 3.5313037 2.8891974 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4472505391 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 -0.000116 -0.000211 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851165625680E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0046 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 -0.000010793 0.000001255 0.000005223 2 6 0.000078804 -0.000140059 -0.000056754 3 1 0.000023296 0.000029588 -0.000003123 4 1 -0.000058888 0.000014588 0.000062887 5 7 -0.000011583 0.000150018 0.000041804 6 1 0.000053776 0.000016378 -0.000016709 7 6 -0.000061660 0.000019861 -0.000070209 8 1 -0.000003281 -0.000000917 0.000004485 9 1 -0.000001855 -0.000000724 0.000000267 10 1 -0.000058866 -0.000041527 -0.000005798 11 6 0.000048166 -0.000039096 0.000031374 12 1 0.000001948 0.000003200 0.000004101 13 1 0.000003766 -0.000003494 -0.000004841 14 1 -0.000002830 -0.000009070 0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150018 RMS 0.000045125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273821 RMS 0.000061160 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05484 0.00059 0.00094 0.00945 0.01609 Eigenvalues --- 0.02424 0.03758 0.04401 0.04596 0.04635 Eigenvalues --- 0.04677 0.08168 0.09881 0.10051 0.10804 Eigenvalues --- 0.11081 0.11638 0.11901 0.12059 0.12727 Eigenvalues --- 0.14019 0.19302 0.23157 0.25095 0.25659 Eigenvalues --- 0.25955 0.26021 0.26035 0.27503 0.27600 Eigenvalues --- 0.27770 0.36665 0.37600 0.40630 0.51227 Eigenvalues --- 0.86756 Eigenvectors required to have negative eigenvalues: D2 D13 D11 D4 A7 1 0.47695 0.46821 0.39233 0.38492 0.36854 D1 D14 D3 A9 R5 1 0.20088 0.12398 0.10886 -0.09286 -0.09087 RFO step: Lambda0=1.327023437D-08 Lambda=-1.73255352D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00766662 RMS(Int)= 0.00005262 Iteration 2 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04710 -0.00002 0.00000 -0.00015 -0.00015 2.04696 R2 2.65158 -0.00004 0.00000 0.00008 0.00008 2.65165 R3 2.80653 -0.00007 0.00000 -0.00034 -0.00034 2.80619 R4 2.05153 0.00002 0.00000 -0.00001 -0.00001 2.05152 R5 2.62600 -0.00013 0.00000 0.00012 0.00012 2.62612 R6 2.81614 -0.00010 0.00000 -0.00011 -0.00011 2.81603 R7 1.89913 -0.00001 0.00000 0.00007 0.00007 1.89921 R8 2.07582 0.00000 0.00000 0.00002 0.00002 2.07583 R9 2.07802 0.00000 0.00000 0.00002 0.00002 2.07804 R10 2.07697 -0.00001 0.00000 -0.00011 -0.00011 2.07686 R11 2.07557 0.00000 0.00000 -0.00010 -0.00010 2.07547 R12 2.07950 0.00000 0.00000 0.00008 0.00008 2.07957 R13 2.07684 -0.00001 0.00000 0.00007 0.00007 2.07691 A1 2.14666 0.00004 0.00000 0.00058 0.00058 2.14724 A2 2.05695 0.00002 0.00000 0.00050 0.00050 2.05745 A3 2.07938 -0.00006 0.00000 -0.00111 -0.00111 2.07827 A4 2.12054 0.00014 0.00000 0.00109 0.00109 2.12163 A5 2.02837 0.00014 0.00000 0.00045 0.00044 2.02881 A6 2.10584 -0.00027 0.00000 -0.00094 -0.00094 2.10490 A7 1.62043 -0.00011 0.00000 0.00001 0.00001 1.62044 A8 2.18190 0.00010 0.00000 -0.00035 -0.00035 2.18155 A9 2.19376 0.00003 0.00000 -0.00120 -0.00120 2.19256 A10 1.93991 0.00001 0.00000 0.00002 0.00002 1.93993 A11 1.92966 0.00002 0.00000 0.00005 0.00005 1.92970 A12 1.96901 -0.00010 0.00000 -0.00025 -0.00025 1.96875 A13 1.87759 0.00000 0.00000 0.00002 0.00002 1.87761 A14 1.87329 0.00003 0.00000 0.00008 0.00008 1.87337 A15 1.87035 0.00004 0.00000 0.00010 0.00010 1.87045 A16 1.94096 0.00000 0.00000 0.00043 0.00043 1.94139 A17 1.93776 0.00000 0.00000 0.00023 0.00023 1.93798 A18 1.96125 -0.00001 0.00000 -0.00053 -0.00053 1.96072 A19 1.87400 0.00000 0.00000 -0.00008 -0.00008 1.87392 A20 1.87974 0.00000 0.00000 0.00019 0.00019 1.87992 A21 1.86600 0.00000 0.00000 -0.00025 -0.00025 1.86575 D1 -0.89058 0.00002 0.00000 0.00164 0.00164 -0.88894 D2 1.52533 0.00002 0.00000 -0.00044 -0.00044 1.52489 D3 2.22938 0.00000 0.00000 -0.00019 -0.00019 2.22919 D4 -1.63789 -0.00001 0.00000 -0.00227 -0.00227 -1.64016 D5 -0.65702 -0.00001 0.00000 0.01626 0.01626 -0.64076 D6 1.42847 0.00000 0.00000 0.01660 0.01660 1.44507 D7 -2.76579 -0.00001 0.00000 0.01608 0.01608 -2.74971 D8 2.50509 0.00002 0.00000 0.01799 0.01799 2.52308 D9 -1.69261 0.00002 0.00000 0.01833 0.01833 -1.67427 D10 0.39632 0.00002 0.00000 0.01782 0.01782 0.41413 D11 2.03221 0.00000 0.00000 -0.00318 -0.00318 2.02903 D12 -0.37618 -0.00003 0.00000 -0.00163 -0.00163 -0.37781 D13 -1.37294 0.00005 0.00000 -0.00042 -0.00042 -1.37336 D14 2.50185 0.00002 0.00000 0.00114 0.00114 2.50299 D15 -1.18380 0.00002 0.00000 0.00594 0.00594 -1.17786 D16 0.90018 0.00004 0.00000 0.00601 0.00601 0.90619 D17 2.99426 0.00004 0.00000 0.00599 0.00599 3.00025 D18 2.20801 -0.00003 0.00000 0.00320 0.00320 2.21121 D19 -1.99120 -0.00001 0.00000 0.00327 0.00327 -1.98793 D20 0.10288 -0.00001 0.00000 0.00326 0.00326 0.10613 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024428 0.001800 NO RMS Displacement 0.007667 0.001200 NO Predicted change in Energy=-8.596634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898556 0.128472 -0.100784 2 6 0 0.885451 -0.533612 0.586709 3 1 0 -1.355150 0.025374 0.876058 4 1 0 1.107182 -1.356779 1.258870 5 7 0 0.122925 -0.716577 -0.560590 6 1 0 -0.021977 -1.591265 -1.033859 7 6 0 1.696949 0.702856 0.769048 8 1 0 1.467450 1.189952 1.726509 9 1 0 2.770390 0.464206 0.766718 10 1 0 1.527716 1.444237 -0.024409 11 6 0 -1.364752 1.237157 -0.971768 12 1 0 -2.444826 1.402747 -0.861046 13 1 0 -0.859745 2.180529 -0.714790 14 1 0 -1.163045 1.046154 -2.035138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023285 0.000000 3 H 1.083203 2.327333 0.000000 4 H 2.842115 1.085619 2.849556 0.000000 5 N 1.403194 1.389683 2.190697 2.165423 0.000000 6 H 2.143949 2.137358 2.835252 2.566435 1.005017 7 C 2.796994 1.490178 3.128217 2.197691 2.502055 8 H 3.172338 2.146751 3.169634 2.614253 3.267021 9 H 3.785029 2.140336 4.150254 2.514848 3.188271 10 H 2.761135 2.167454 3.336904 3.109557 2.632498 11 C 1.484970 3.260044 2.209745 4.220747 2.489845 12 H 2.143065 4.115365 2.470240 4.972503 3.342926 13 H 2.142300 3.479392 2.724136 4.502964 3.063110 14 H 2.157271 3.683215 3.090948 4.666744 2.633483 6 7 8 9 10 6 H 0.000000 7 C 3.386469 0.000000 8 H 4.192040 1.098483 0.000000 9 H 3.906962 1.099652 1.773573 0.000000 10 H 3.554548 1.099027 1.770313 1.769346 0.000000 11 C 3.131593 3.562293 3.912071 4.551834 3.050695 12 H 3.855408 4.505703 4.695384 5.543371 4.059898 13 H 3.876866 3.304841 3.515255 4.280013 2.592049 14 H 3.043119 4.020059 4.592404 4.864255 3.382557 11 12 13 14 11 C 0.000000 12 H 1.098289 0.000000 13 H 1.100464 1.771671 0.000000 14 H 1.099056 1.774433 1.766951 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840424 -0.285681 0.458951 2 6 0 1.154923 -0.492097 0.195004 3 1 0 -0.739251 -0.323816 1.536744 4 1 0 1.856768 -1.148649 0.699902 5 7 0 0.007046 -0.984781 -0.413979 6 1 0 -0.133596 -1.932271 -0.718187 7 6 0 1.636909 0.887152 -0.098235 8 1 0 1.781772 1.461441 0.826899 9 1 0 2.602203 0.855361 -0.624005 10 1 0 0.941318 1.455827 -0.731182 11 6 0 -1.911447 0.572509 -0.108105 12 1 0 -2.813612 0.548459 0.517801 13 1 0 -1.584496 1.621278 -0.172960 14 1 0 -2.200199 0.264540 -1.122847 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9923794 3.5331321 2.8908139 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4570554527 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 -0.000229 0.000086 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851158205119E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0046 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 0.000049674 0.000036812 0.000054179 2 6 -0.000060890 0.000033919 0.000050710 3 1 -0.000004963 -0.000013289 0.000004506 4 1 -0.000015982 -0.000003437 -0.000044001 5 7 0.000085549 -0.000137655 0.000034392 6 1 0.000003492 0.000007116 -0.000038308 7 6 0.000003682 0.000012519 -0.000006201 8 1 0.000002985 -0.000001361 0.000000501 9 1 0.000000109 0.000000963 -0.000002030 10 1 -0.000018067 -0.000001799 -0.000022765 11 6 -0.000042142 0.000058831 -0.000024719 12 1 -0.000001905 0.000003171 -0.000001105 13 1 0.000001744 -0.000003591 0.000003497 14 1 -0.000003284 0.000007801 -0.000008656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137655 RMS 0.000035424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124868 RMS 0.000033651 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05534 0.00047 0.00096 0.00956 0.01584 Eigenvalues --- 0.02384 0.03730 0.04397 0.04595 0.04635 Eigenvalues --- 0.04677 0.08162 0.09874 0.10055 0.10802 Eigenvalues --- 0.11081 0.11646 0.11904 0.12066 0.12740 Eigenvalues --- 0.14021 0.19315 0.23158 0.25098 0.25659 Eigenvalues --- 0.25956 0.26021 0.26035 0.27502 0.27598 Eigenvalues --- 0.27768 0.36661 0.37601 0.40616 0.51201 Eigenvalues --- 0.86559 Eigenvectors required to have negative eigenvalues: D2 D13 D11 D4 A7 1 0.47803 0.46748 0.38946 0.38375 0.36945 D1 D14 D3 A9 R5 1 0.20366 0.12499 0.10938 -0.09368 -0.09087 RFO step: Lambda0=2.724813199D-08 Lambda=-2.52179610D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065761 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04696 0.00001 0.00000 0.00004 0.00004 2.04700 R2 2.65165 0.00006 0.00000 0.00004 0.00004 2.65169 R3 2.80619 0.00008 0.00000 0.00025 0.00025 2.80643 R4 2.05152 -0.00003 0.00000 -0.00010 -0.00010 2.05142 R5 2.62612 -0.00006 0.00000 -0.00014 -0.00014 2.62598 R6 2.81603 0.00000 0.00000 0.00005 0.00005 2.81608 R7 1.89921 0.00001 0.00000 -0.00006 -0.00006 1.89914 R8 2.07583 0.00000 0.00000 -0.00002 -0.00002 2.07581 R9 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R10 2.07686 0.00002 0.00000 0.00007 0.00007 2.07693 R11 2.07547 0.00000 0.00000 -0.00002 -0.00002 2.07544 R12 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07957 R13 2.07691 0.00001 0.00000 -0.00001 -0.00001 2.07690 A1 2.14724 -0.00004 0.00000 -0.00029 -0.00029 2.14695 A2 2.05745 -0.00002 0.00000 -0.00018 -0.00018 2.05726 A3 2.07827 0.00007 0.00000 0.00049 0.00049 2.07876 A4 2.12163 0.00000 0.00000 -0.00032 -0.00032 2.12131 A5 2.02881 0.00007 0.00000 0.00017 0.00017 2.02898 A6 2.10490 -0.00007 0.00000 0.00004 0.00004 2.10493 A7 1.62044 -0.00012 0.00000 -0.00005 -0.00005 1.62038 A8 2.18155 0.00006 0.00000 0.00034 0.00034 2.18190 A9 2.19256 0.00008 0.00000 0.00066 0.00066 2.19322 A10 1.93993 0.00001 0.00000 0.00003 0.00003 1.93996 A11 1.92970 0.00001 0.00000 -0.00001 -0.00001 1.92969 A12 1.96875 -0.00004 0.00000 -0.00008 -0.00008 1.96867 A13 1.87761 0.00000 0.00000 0.00001 0.00001 1.87763 A14 1.87337 0.00001 0.00000 0.00005 0.00005 1.87343 A15 1.87045 0.00001 0.00000 0.00001 0.00001 1.87046 A16 1.94139 0.00000 0.00000 0.00001 0.00001 1.94140 A17 1.93798 -0.00001 0.00000 -0.00017 -0.00017 1.93781 A18 1.96072 0.00002 0.00000 0.00009 0.00009 1.96081 A19 1.87392 0.00000 0.00000 0.00003 0.00003 1.87395 A20 1.87992 -0.00001 0.00000 0.00002 0.00002 1.87994 A21 1.86575 0.00000 0.00000 0.00003 0.00003 1.86577 D1 -0.88894 -0.00002 0.00000 -0.00054 -0.00054 -0.88948 D2 1.52489 0.00000 0.00000 0.00068 0.00068 1.52557 D3 2.22919 -0.00002 0.00000 0.00010 0.00010 2.22930 D4 -1.64016 0.00001 0.00000 0.00133 0.00133 -1.63883 D5 -0.64076 0.00000 0.00000 0.00175 0.00175 -0.63900 D6 1.44507 0.00000 0.00000 0.00168 0.00168 1.44676 D7 -2.74971 0.00000 0.00000 0.00166 0.00166 -2.74805 D8 2.52308 0.00000 0.00000 0.00114 0.00114 2.52423 D9 -1.67427 0.00000 0.00000 0.00107 0.00107 -1.67320 D10 0.41413 0.00000 0.00000 0.00105 0.00105 0.41518 D11 2.02903 0.00001 0.00000 0.00057 0.00057 2.02959 D12 -0.37781 0.00000 0.00000 -0.00046 -0.00046 -0.37827 D13 -1.37336 0.00001 0.00000 0.00008 0.00008 -1.37328 D14 2.50299 0.00000 0.00000 -0.00095 -0.00095 2.50204 D15 -1.17786 -0.00001 0.00000 0.00035 0.00035 -1.17751 D16 0.90619 0.00000 0.00000 0.00038 0.00038 0.90657 D17 3.00025 -0.00001 0.00000 0.00033 0.00033 3.00058 D18 2.21121 0.00001 0.00000 0.00088 0.00088 2.21209 D19 -1.98793 0.00001 0.00000 0.00091 0.00091 -1.98702 D20 0.10613 0.00001 0.00000 0.00085 0.00085 0.10699 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002292 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.124652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898344 0.128499 -0.100958 2 6 0 0.885362 -0.533589 0.587052 3 1 0 -1.355309 0.025186 0.875713 4 1 0 1.107086 -1.356850 1.259015 5 7 0 0.123143 -0.716823 -0.560318 6 1 0 -0.021427 -1.591163 -1.034259 7 6 0 1.696891 0.702904 0.769305 8 1 0 1.467844 1.189771 1.726976 9 1 0 2.770340 0.464305 0.766376 10 1 0 1.527189 1.444424 -0.023975 11 6 0 -1.364831 1.237207 -0.971979 12 1 0 -2.444687 1.403456 -0.860242 13 1 0 -0.858988 2.180315 -0.715691 14 1 0 -1.164258 1.045811 -2.035486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023196 0.000000 3 H 1.083225 2.327264 0.000000 4 H 2.842100 1.085566 2.849619 0.000000 5 N 1.403216 1.389608 2.190566 2.165121 0.000000 6 H 2.144125 2.137611 2.835458 2.566623 1.004984 7 C 2.796881 1.490205 3.128346 2.197788 2.502040 8 H 3.172772 2.146784 3.170347 2.614270 3.267268 9 H 3.784742 2.140349 4.150393 2.515097 3.187920 10 H 2.760579 2.167448 3.336536 3.109611 2.632489 11 C 1.485100 3.260317 2.209763 4.220999 2.490334 12 H 2.143176 4.115341 2.469800 4.972487 3.343544 13 H 2.142287 3.479249 2.724607 4.502937 3.063027 14 H 2.157445 3.684176 3.090834 4.667496 2.634464 6 7 8 9 10 6 H 0.000000 7 C 3.386474 0.000000 8 H 4.192368 1.098470 0.000000 9 H 3.906559 1.099650 1.773570 0.000000 10 H 3.554389 1.099065 1.770367 1.769381 0.000000 11 C 3.131819 3.562540 3.912883 4.551801 3.050481 12 H 3.856192 4.505427 4.695451 5.542959 4.059166 13 H 3.876473 3.304615 3.515956 4.279397 2.591110 14 H 3.043378 4.021270 4.593997 4.865145 3.383631 11 12 13 14 11 C 0.000000 12 H 1.098277 0.000000 13 H 1.100460 1.771679 0.000000 14 H 1.099049 1.774431 1.766960 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840322 -0.285659 0.458771 2 6 0 1.154992 -0.491970 0.195178 3 1 0 -0.739356 -0.324039 1.536598 4 1 0 1.856857 -1.148582 0.699856 5 7 0 0.007353 -0.984957 -0.413837 6 1 0 -0.133400 -1.932171 -0.718740 7 6 0 1.636851 0.887307 -0.098283 8 1 0 1.782338 1.461543 0.826770 9 1 0 2.601788 0.855500 -0.624700 10 1 0 0.940803 1.455988 -0.730788 11 6 0 -1.911732 0.572410 -0.108080 12 1 0 -2.813305 0.549179 0.518688 13 1 0 -1.584399 1.620989 -0.174032 14 1 0 -2.201531 0.263762 -1.122310 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9919196 3.5328466 2.8905001 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4553316169 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000024 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156880766E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0046 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 0.000027077 0.000020945 -0.000000588 2 6 -0.000017826 0.000013262 0.000040746 3 1 0.000001392 0.000000375 0.000000800 4 1 0.000001851 -0.000008686 -0.000000418 5 7 -0.000024099 -0.000011816 -0.000011106 6 1 0.000010831 0.000007866 -0.000021300 7 6 -0.000009342 0.000008196 -0.000021484 8 1 -0.000000634 -0.000000731 0.000000430 9 1 -0.000000123 0.000001312 -0.000001137 10 1 -0.000011016 -0.000009527 -0.000004794 11 6 0.000020141 -0.000018063 0.000016202 12 1 0.000000887 -0.000001958 0.000000517 13 1 -0.000000414 -0.000000156 -0.000000289 14 1 0.000001274 -0.000001020 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040746 RMS 0.000012675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077126 RMS 0.000020389 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05488 0.00018 0.00097 0.00839 0.01575 Eigenvalues --- 0.02329 0.03687 0.04392 0.04595 0.04635 Eigenvalues --- 0.04677 0.08136 0.09872 0.10062 0.10799 Eigenvalues --- 0.11086 0.11680 0.11906 0.12105 0.12781 Eigenvalues --- 0.14024 0.19337 0.23124 0.25122 0.25660 Eigenvalues --- 0.25956 0.26021 0.26035 0.27514 0.27598 Eigenvalues --- 0.27767 0.36587 0.37604 0.40695 0.51154 Eigenvalues --- 0.86252 Eigenvectors required to have negative eigenvalues: D2 D13 D11 D4 A7 1 0.47604 0.47048 0.38738 0.37344 0.36752 D1 D14 D3 A9 R5 1 0.20853 0.13414 0.10593 -0.09638 -0.08944 RFO step: Lambda0=3.720534939D-09 Lambda=-6.44790312D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00976889 RMS(Int)= 0.00008395 Iteration 2 RMS(Cart)= 0.00008735 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04700 0.00000 0.00000 0.00004 0.00004 2.04704 R2 2.65169 -0.00003 0.00000 -0.00119 -0.00119 2.65050 R3 2.80643 -0.00003 0.00000 -0.00077 -0.00077 2.80567 R4 2.05142 0.00001 0.00000 0.00008 0.00008 2.05150 R5 2.62598 -0.00001 0.00000 0.00032 0.00032 2.62630 R6 2.81608 -0.00002 0.00000 0.00006 0.00006 2.81614 R7 1.89914 0.00000 0.00000 -0.00068 -0.00068 1.89847 R8 2.07581 0.00000 0.00000 -0.00003 -0.00003 2.07577 R9 2.07804 0.00000 0.00000 -0.00001 -0.00001 2.07802 R10 2.07693 0.00000 0.00000 -0.00012 -0.00012 2.07681 R11 2.07544 0.00000 0.00000 -0.00013 -0.00013 2.07531 R12 2.07957 0.00000 0.00000 0.00013 0.00013 2.07969 R13 2.07690 0.00000 0.00000 0.00004 0.00004 2.07694 A1 2.14695 0.00001 0.00000 0.00054 0.00054 2.14749 A2 2.05726 0.00001 0.00000 0.00085 0.00085 2.05811 A3 2.07876 -0.00001 0.00000 -0.00134 -0.00134 2.07742 A4 2.12131 0.00003 0.00000 0.00006 0.00006 2.12137 A5 2.02898 0.00004 0.00000 0.00051 0.00051 2.02949 A6 2.10493 -0.00008 0.00000 -0.00101 -0.00101 2.10392 A7 1.62038 -0.00008 0.00000 -0.00104 -0.00106 1.61933 A8 2.18190 0.00004 0.00000 0.00414 0.00413 2.18603 A9 2.19322 0.00004 0.00000 0.00373 0.00371 2.19694 A10 1.93996 0.00000 0.00000 -0.00009 -0.00009 1.93987 A11 1.92969 0.00001 0.00000 0.00004 0.00004 1.92973 A12 1.96867 -0.00002 0.00000 -0.00010 -0.00010 1.96857 A13 1.87763 0.00000 0.00000 0.00009 0.00009 1.87771 A14 1.87343 0.00001 0.00000 0.00018 0.00018 1.87361 A15 1.87046 0.00001 0.00000 -0.00011 -0.00011 1.87034 A16 1.94140 0.00000 0.00000 0.00070 0.00070 1.94210 A17 1.93781 0.00000 0.00000 0.00020 0.00020 1.93801 A18 1.96081 0.00000 0.00000 -0.00049 -0.00049 1.96032 A19 1.87395 0.00000 0.00000 -0.00020 -0.00020 1.87375 A20 1.87994 0.00000 0.00000 0.00019 0.00019 1.88013 A21 1.86577 0.00000 0.00000 -0.00042 -0.00042 1.86536 D1 -0.88948 -0.00001 0.00000 -0.00254 -0.00254 -0.89202 D2 1.52557 0.00000 0.00000 0.00546 0.00546 1.53103 D3 2.22930 -0.00001 0.00000 0.00005 0.00005 2.22935 D4 -1.63883 0.00000 0.00000 0.00805 0.00805 -1.63078 D5 -0.63900 0.00000 0.00000 0.02314 0.02314 -0.61586 D6 1.44676 0.00000 0.00000 0.02348 0.02348 1.47023 D7 -2.74805 0.00000 0.00000 0.02275 0.02275 -2.72530 D8 2.52423 0.00000 0.00000 0.02069 0.02069 2.54492 D9 -1.67320 0.00000 0.00000 0.02102 0.02102 -1.65218 D10 0.41518 0.00000 0.00000 0.02029 0.02029 0.43547 D11 2.02959 0.00002 0.00000 0.00160 0.00160 2.03120 D12 -0.37827 0.00000 0.00000 -0.00672 -0.00672 -0.38499 D13 -1.37328 0.00001 0.00000 -0.00035 -0.00035 -1.37363 D14 2.50204 0.00000 0.00000 -0.00867 -0.00867 2.49337 D15 -1.17751 0.00000 0.00000 0.00241 0.00241 -1.17510 D16 0.90657 0.00000 0.00000 0.00249 0.00249 0.90906 D17 3.00058 0.00000 0.00000 0.00231 0.00231 3.00288 D18 2.21209 0.00000 0.00000 0.00431 0.00431 2.21640 D19 -1.98702 0.00000 0.00000 0.00439 0.00439 -1.98263 D20 0.10699 0.00000 0.00000 0.00421 0.00421 0.11120 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.031456 0.001800 NO RMS Displacement 0.009773 0.001200 NO Predicted change in Energy=-3.205377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897964 0.127195 -0.100957 2 6 0 0.884268 -0.533335 0.588396 3 1 0 -1.357516 0.021347 0.874251 4 1 0 1.107121 -1.357187 1.259325 5 7 0 0.123950 -0.716488 -0.560455 6 1 0 -0.015529 -1.587354 -1.041508 7 6 0 1.694045 0.704236 0.771393 8 1 0 1.466389 1.188522 1.730683 9 1 0 2.767914 0.467627 0.765270 10 1 0 1.521109 1.447028 -0.019907 11 6 0 -1.363133 1.235843 -0.972068 12 1 0 -2.439152 1.416326 -0.846906 13 1 0 -0.842342 2.174402 -0.729079 14 1 0 -1.179150 1.035289 -2.036907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.021845 0.000000 3 H 1.083246 2.327010 0.000000 4 H 2.841501 1.085607 2.850101 0.000000 5 N 1.402586 1.389780 2.190325 2.165345 0.000000 6 H 2.145461 2.139433 2.838833 2.570438 1.004625 7 C 2.795082 1.490238 3.128728 2.198186 2.501495 8 H 3.173561 2.146737 3.173360 2.613788 3.268107 9 H 3.782183 2.140405 4.150929 2.516400 3.185941 10 H 2.756891 2.167357 3.334451 3.109894 2.631549 11 C 1.484694 3.258197 2.209961 4.219606 2.488461 12 H 2.143259 4.111738 2.465418 4.970376 3.346706 13 H 2.142122 3.471133 2.733444 4.497364 3.052770 14 H 2.156757 3.689239 3.087836 4.670773 2.635659 6 7 8 9 10 6 H 0.000000 7 C 3.385357 0.000000 8 H 4.193639 1.098452 0.000000 9 H 3.903197 1.099643 1.773606 0.000000 10 H 3.551394 1.099001 1.770419 1.769251 0.000000 11 C 3.129105 3.559298 3.913221 4.546872 3.044678 12 H 3.864442 4.495474 4.684988 5.532872 4.045805 13 H 3.864200 3.293337 3.514631 4.263814 2.572528 14 H 3.036954 4.031302 4.606201 4.873781 3.395470 11 12 13 14 11 C 0.000000 12 H 1.098206 0.000000 13 H 1.100527 1.771543 0.000000 14 H 1.099069 1.774513 1.766757 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839479 -0.285638 0.459560 2 6 0 1.154431 -0.492154 0.195867 3 1 0 -0.739627 -0.325761 1.537447 4 1 0 1.857040 -1.149044 0.699233 5 7 0 0.006684 -0.985034 -0.413425 6 1 0 -0.134909 -1.929336 -0.725700 7 6 0 1.635464 0.887242 -0.098557 8 1 0 1.784908 1.460655 0.826354 9 1 0 2.598159 0.855614 -0.629058 10 1 0 0.936981 1.456435 -0.727797 11 6 0 -1.909879 0.572512 -0.108014 12 1 0 -2.804487 0.567291 0.528937 13 1 0 -1.574540 1.617125 -0.194555 14 1 0 -2.213532 0.250485 -1.114019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9895603 3.5376822 2.8941542 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4773077967 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000499 -0.000306 0.000179 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851175665733E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0046 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 -0.000031917 -0.000133295 0.000137691 2 6 -0.000040712 -0.000103861 -0.000195725 3 1 -0.000004754 -0.000019922 -0.000009925 4 1 -0.000031736 0.000047181 -0.000025609 5 7 0.000310272 -0.000097590 0.000100968 6 1 -0.000050933 -0.000051655 0.000094811 7 6 0.000058443 0.000003555 0.000069302 8 1 0.000001272 0.000006288 -0.000001981 9 1 0.000002583 -0.000000814 0.000007996 10 1 0.000011418 0.000024578 -0.000004446 11 6 -0.000206255 0.000293281 -0.000140477 12 1 -0.000013465 0.000008368 -0.000014106 13 1 -0.000002253 0.000002396 0.000011443 14 1 -0.000001963 0.000021489 -0.000029941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310272 RMS 0.000095430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414794 RMS 0.000093579 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05413 0.00056 0.00110 0.00759 0.01557 Eigenvalues --- 0.02305 0.03726 0.04391 0.04594 0.04635 Eigenvalues --- 0.04678 0.08133 0.09890 0.10074 0.10805 Eigenvalues --- 0.11089 0.11685 0.11906 0.12123 0.12793 Eigenvalues --- 0.14027 0.19359 0.23085 0.25128 0.25660 Eigenvalues --- 0.25957 0.26021 0.26035 0.27512 0.27598 Eigenvalues --- 0.27767 0.36473 0.37602 0.40454 0.51085 Eigenvalues --- 0.85325 Eigenvectors required to have negative eigenvalues: D13 D2 D11 D4 A7 1 0.47533 0.47178 0.39198 0.36860 0.36476 D1 D14 D3 A9 R5 1 0.20418 0.13947 0.10100 -0.09749 -0.08958 RFO step: Lambda0=1.131778874D-08 Lambda=-3.85425450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857268 RMS(Int)= 0.00006426 Iteration 2 RMS(Cart)= 0.00006670 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04704 0.00000 0.00000 -0.00003 -0.00003 2.04701 R2 2.65050 0.00028 0.00000 0.00103 0.00103 2.65153 R3 2.80567 0.00041 0.00000 0.00074 0.00074 2.80640 R4 2.05150 -0.00006 0.00000 -0.00008 -0.00008 2.05142 R5 2.62630 -0.00013 0.00000 -0.00033 -0.00033 2.62597 R6 2.81614 0.00008 0.00000 -0.00002 -0.00002 2.81612 R7 1.89847 0.00001 0.00000 0.00057 0.00057 1.89904 R8 2.07577 0.00000 0.00000 0.00003 0.00003 2.07580 R9 2.07802 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.07681 0.00002 0.00000 0.00012 0.00012 2.07693 R11 2.07531 0.00001 0.00000 0.00011 0.00011 2.07542 R12 2.07969 0.00000 0.00000 -0.00011 -0.00011 2.07958 R13 2.07694 0.00002 0.00000 -0.00004 -0.00004 2.07690 A1 2.14749 -0.00013 0.00000 -0.00055 -0.00055 2.14693 A2 2.05811 -0.00011 0.00000 -0.00081 -0.00081 2.05731 A3 2.07742 0.00024 0.00000 0.00132 0.00132 2.07874 A4 2.12137 -0.00008 0.00000 -0.00004 -0.00004 2.12133 A5 2.02949 -0.00008 0.00000 -0.00041 -0.00041 2.02909 A6 2.10392 0.00017 0.00000 0.00082 0.00082 2.10474 A7 1.61933 0.00016 0.00000 0.00095 0.00094 1.62027 A8 2.18603 -0.00012 0.00000 -0.00349 -0.00349 2.18253 A9 2.19694 -0.00010 0.00000 -0.00307 -0.00308 2.19386 A10 1.93987 0.00000 0.00000 0.00009 0.00009 1.93996 A11 1.92973 -0.00001 0.00000 -0.00002 -0.00002 1.92972 A12 1.96857 0.00003 0.00000 0.00003 0.00003 1.96859 A13 1.87771 -0.00001 0.00000 -0.00007 -0.00007 1.87764 A14 1.87361 -0.00001 0.00000 -0.00016 -0.00016 1.87345 A15 1.87034 -0.00001 0.00000 0.00012 0.00012 1.87047 A16 1.94210 0.00002 0.00000 -0.00062 -0.00062 1.94148 A17 1.93801 -0.00002 0.00000 -0.00020 -0.00020 1.93780 A18 1.96032 0.00004 0.00000 0.00045 0.00045 1.96077 A19 1.87375 -0.00001 0.00000 0.00019 0.00019 1.87394 A20 1.88013 -0.00002 0.00000 -0.00017 -0.00017 1.87997 A21 1.86536 -0.00001 0.00000 0.00038 0.00038 1.86574 D1 -0.89202 0.00002 0.00000 0.00207 0.00207 -0.88995 D2 1.53103 -0.00005 0.00000 -0.00456 -0.00456 1.52647 D3 2.22935 0.00003 0.00000 -0.00011 -0.00011 2.22924 D4 -1.63078 -0.00003 0.00000 -0.00674 -0.00674 -1.63752 D5 -0.61586 0.00001 0.00000 -0.02020 -0.02020 -0.63606 D6 1.47023 0.00000 0.00000 -0.02050 -0.02050 1.44973 D7 -2.72530 0.00000 0.00000 -0.01986 -0.01986 -2.74516 D8 2.54492 -0.00001 0.00000 -0.01813 -0.01813 2.52678 D9 -1.65218 -0.00002 0.00000 -0.01844 -0.01844 -1.67061 D10 0.43547 -0.00002 0.00000 -0.01779 -0.01779 0.41768 D11 2.03120 -0.00007 0.00000 -0.00119 -0.00118 2.03001 D12 -0.38499 0.00001 0.00000 0.00576 0.00575 -0.37924 D13 -1.37363 -0.00005 0.00000 0.00047 0.00047 -1.37316 D14 2.49337 0.00002 0.00000 0.00741 0.00741 2.50078 D15 -1.17510 0.00000 0.00000 -0.00264 -0.00264 -1.17773 D16 0.90906 0.00000 0.00000 -0.00268 -0.00268 0.90638 D17 3.00288 0.00000 0.00000 -0.00252 -0.00252 3.00037 D18 2.21640 0.00000 0.00000 -0.00425 -0.00425 2.21215 D19 -1.98263 -0.00001 0.00000 -0.00430 -0.00430 -1.98692 D20 0.11120 -0.00001 0.00000 -0.00413 -0.00413 0.10707 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.027369 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-1.921425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898235 0.128316 -0.100949 2 6 0 0.885241 -0.533654 0.587255 3 1 0 -1.355571 0.024653 0.875518 4 1 0 1.107227 -1.356974 1.259053 5 7 0 0.123239 -0.716911 -0.560253 6 1 0 -0.020640 -1.590712 -1.035278 7 6 0 1.696464 0.703069 0.769493 8 1 0 1.467270 1.189907 1.727140 9 1 0 2.769974 0.464778 0.766567 10 1 0 1.526525 1.444478 -0.023836 11 6 0 -1.364579 1.237107 -0.971914 12 1 0 -2.443969 1.405132 -0.858441 13 1 0 -0.856825 2.179622 -0.717201 14 1 0 -1.166111 1.044641 -2.035623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023021 0.000000 3 H 1.083231 2.327239 0.000000 4 H 2.842106 1.085563 2.849801 0.000000 5 N 1.403131 1.389606 2.190487 2.165129 0.000000 6 H 2.144342 2.137898 2.835945 2.567231 1.004928 7 C 2.796510 1.490227 3.128323 2.197873 2.501920 8 H 3.172459 2.146802 3.170411 2.614448 3.267191 9 H 3.784381 2.140382 4.150385 2.515164 3.187796 10 H 2.760016 2.167414 3.336348 3.109622 2.632216 11 C 1.485084 3.260107 2.209781 4.220936 2.490232 12 H 2.143209 4.114920 2.469200 4.972324 3.344030 13 H 2.142273 3.478256 2.725691 4.502287 3.061872 14 H 2.157399 3.684908 3.090471 4.668052 2.634807 6 7 8 9 10 6 H 0.000000 7 C 3.386307 0.000000 8 H 4.192455 1.098467 0.000000 9 H 3.906304 1.099644 1.773570 0.000000 10 H 3.553747 1.099062 1.770377 1.769383 0.000000 11 C 3.131573 3.561977 3.912351 4.551191 3.049646 12 H 3.857315 4.504025 4.693543 5.541671 4.057454 13 H 3.875022 3.302991 3.515075 4.277374 2.588735 14 H 3.042676 4.022397 4.595017 4.866341 3.384885 11 12 13 14 11 C 0.000000 12 H 1.098267 0.000000 13 H 1.100466 1.771668 0.000000 14 H 1.099049 1.774438 1.766940 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840158 -0.285712 0.458819 2 6 0 1.154992 -0.491968 0.195287 3 1 0 -0.739385 -0.324356 1.536660 4 1 0 1.857077 -1.148533 0.699713 5 7 0 0.007400 -0.985055 -0.413730 6 1 0 -0.133450 -1.931830 -0.719765 7 6 0 1.636494 0.887423 -0.098329 8 1 0 1.781971 1.461751 0.826665 9 1 0 2.601347 0.855839 -0.624902 10 1 0 0.940171 1.455844 -0.730760 11 6 0 -1.911510 0.572382 -0.108064 12 1 0 -2.812204 0.551328 0.520025 13 1 0 -1.583171 1.620492 -0.176519 14 1 0 -2.203063 0.262106 -1.121294 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9909733 3.5336713 2.8910010 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4583084246 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 0.000272 -0.000193 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156355306E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0046 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 0.000006246 0.000005291 0.000001780 2 6 -0.000003038 -0.000000890 0.000009952 3 1 0.000002547 0.000001389 0.000000560 4 1 -0.000002265 -0.000001702 -0.000000397 5 7 -0.000002774 -0.000000429 -0.000002434 6 1 0.000003598 0.000001400 -0.000003853 7 6 -0.000004903 0.000002887 -0.000008457 8 1 -0.000000095 -0.000000440 0.000000437 9 1 -0.000000093 0.000000306 -0.000000448 10 1 -0.000005114 -0.000003853 -0.000001844 11 6 0.000005416 -0.000003457 0.000004049 12 1 -0.000000044 -0.000001270 -0.000000892 13 1 -0.000001074 0.000000108 0.000001062 14 1 0.000001591 0.000000659 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009952 RMS 0.000003289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029825 RMS 0.000007114 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05365 0.00053 0.00102 0.00759 0.01555 Eigenvalues --- 0.02286 0.03731 0.04390 0.04593 0.04634 Eigenvalues --- 0.04678 0.08119 0.09899 0.10073 0.10804 Eigenvalues --- 0.11086 0.11689 0.11906 0.12130 0.12806 Eigenvalues --- 0.14031 0.19382 0.23058 0.25126 0.25661 Eigenvalues --- 0.25957 0.26021 0.26035 0.27515 0.27599 Eigenvalues --- 0.27764 0.36357 0.37604 0.40402 0.51012 Eigenvalues --- 0.84814 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.47978 0.46730 0.39364 0.36553 0.36307 D1 D14 D3 A9 R5 1 0.20309 0.14670 0.09886 -0.09734 -0.09007 RFO step: Lambda0=1.735983024D-10 Lambda=-1.20490161D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061380 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04701 0.00000 0.00000 0.00000 0.00000 2.04702 R2 2.65153 -0.00001 0.00000 -0.00002 -0.00002 2.65152 R3 2.80640 -0.00001 0.00000 -0.00003 -0.00003 2.80637 R4 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R5 2.62597 -0.00001 0.00000 0.00003 0.00003 2.62600 R6 2.81612 -0.00001 0.00000 -0.00001 -0.00001 2.81611 R7 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 R8 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.07693 0.00000 0.00000 0.00000 0.00000 2.07692 R11 2.07542 0.00000 0.00000 0.00001 0.00001 2.07544 R12 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 R13 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A1 2.14693 0.00000 0.00000 0.00004 0.00004 2.14697 A2 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 A3 2.07874 0.00000 0.00000 -0.00004 -0.00004 2.07869 A4 2.12133 0.00001 0.00000 -0.00002 -0.00002 2.12132 A5 2.02909 0.00002 0.00000 -0.00001 -0.00001 2.02908 A6 2.10474 -0.00003 0.00000 0.00002 0.00002 2.10476 A7 1.62027 -0.00002 0.00000 -0.00004 -0.00004 1.62023 A8 2.18253 0.00001 0.00000 0.00001 0.00001 2.18254 A9 2.19386 0.00001 0.00000 0.00000 0.00000 2.19386 A10 1.93996 0.00000 0.00000 0.00000 0.00000 1.93996 A11 1.92972 0.00000 0.00000 -0.00001 -0.00001 1.92971 A12 1.96859 -0.00001 0.00000 0.00002 0.00002 1.96861 A13 1.87764 0.00000 0.00000 0.00000 0.00000 1.87764 A14 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A15 1.87047 0.00000 0.00000 -0.00001 -0.00001 1.87046 A16 1.94148 0.00000 0.00000 -0.00003 -0.00003 1.94145 A17 1.93780 0.00000 0.00000 0.00002 0.00002 1.93782 A18 1.96077 0.00000 0.00000 0.00002 0.00002 1.96079 A19 1.87394 0.00000 0.00000 -0.00001 -0.00001 1.87393 A20 1.87997 0.00000 0.00000 -0.00002 -0.00002 1.87995 A21 1.86574 0.00000 0.00000 0.00001 0.00001 1.86575 D1 -0.88995 0.00000 0.00000 0.00004 0.00004 -0.88992 D2 1.52647 0.00000 0.00000 0.00001 0.00001 1.52648 D3 2.22924 0.00000 0.00000 0.00004 0.00004 2.22928 D4 -1.63752 0.00000 0.00000 0.00001 0.00001 -1.63751 D5 -0.63606 0.00000 0.00000 -0.00141 -0.00141 -0.63748 D6 1.44973 0.00000 0.00000 -0.00143 -0.00143 1.44830 D7 -2.74516 0.00000 0.00000 -0.00139 -0.00139 -2.74655 D8 2.52678 0.00000 0.00000 -0.00141 -0.00141 2.52537 D9 -1.67061 0.00000 0.00000 -0.00143 -0.00143 -1.67204 D10 0.41768 0.00000 0.00000 -0.00139 -0.00139 0.41629 D11 2.03001 0.00000 0.00000 -0.00009 -0.00009 2.02992 D12 -0.37924 0.00000 0.00000 -0.00007 -0.00007 -0.37930 D13 -1.37316 0.00000 0.00000 -0.00012 -0.00012 -1.37327 D14 2.50078 0.00000 0.00000 -0.00009 -0.00009 2.50069 D15 -1.17773 0.00000 0.00000 -0.00003 -0.00003 -1.17776 D16 0.90638 0.00000 0.00000 -0.00004 -0.00004 0.90634 D17 3.00037 0.00000 0.00000 -0.00004 -0.00004 3.00033 D18 2.21215 0.00000 0.00000 0.00000 0.00000 2.21215 D19 -1.98692 0.00000 0.00000 -0.00001 -0.00001 -1.98693 D20 0.10707 0.00000 0.00000 -0.00001 -0.00001 0.10706 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002090 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-5.937709D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898271 0.128400 -0.100829 2 6 0 0.885189 -0.533617 0.587271 3 1 0 -1.355523 0.024871 0.875694 4 1 0 1.107099 -1.356897 1.259146 5 7 0 0.123093 -0.716916 -0.560186 6 1 0 -0.020879 -1.590744 -1.035131 7 6 0 1.696609 0.702996 0.769327 8 1 0 1.467527 1.189981 1.726927 9 1 0 2.770081 0.464529 0.766394 10 1 0 1.526776 1.444346 -0.024077 11 6 0 -1.364608 1.237120 -0.971861 12 1 0 -2.444241 1.404267 -0.859349 13 1 0 -0.857835 2.179942 -0.716346 14 1 0 -1.165005 1.045173 -2.035450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022987 0.000000 3 H 1.083234 2.327206 0.000000 4 H 2.842033 1.085565 2.849706 0.000000 5 N 1.403122 1.389621 2.190504 2.165136 0.000000 6 H 2.144340 2.137911 2.835973 2.567241 1.004926 7 C 2.796558 1.490221 3.128367 2.197864 2.501941 8 H 3.172483 2.146794 3.170440 2.614444 3.267207 9 H 3.784425 2.140374 4.150405 2.515136 3.187817 10 H 2.760155 2.167421 3.336487 3.109623 2.632259 11 C 1.485068 3.260059 2.209771 4.220859 2.490178 12 H 2.143178 4.114998 2.469497 4.972330 3.343669 13 H 2.142270 3.478642 2.725182 4.502529 3.062416 14 H 2.157400 3.684364 3.090643 4.667629 2.634494 6 7 8 9 10 6 H 0.000000 7 C 3.386307 0.000000 8 H 4.192463 1.098467 0.000000 9 H 3.906290 1.099645 1.773570 0.000000 10 H 3.553764 1.099060 1.770374 1.769377 0.000000 11 C 3.131521 3.562032 3.912374 4.551273 3.049810 12 H 3.856640 4.504554 4.694323 5.542139 4.058111 13 H 3.875590 3.303601 3.515240 4.278193 2.589731 14 H 3.042651 4.021529 4.594200 4.865428 3.383880 11 12 13 14 11 C 0.000000 12 H 1.098273 0.000000 13 H 1.100465 1.771668 0.000000 14 H 1.099048 1.774431 1.766944 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840170 -0.285688 0.458825 2 6 0 1.154945 -0.491971 0.195311 3 1 0 -0.739399 -0.324326 1.536669 4 1 0 1.856961 -1.148570 0.699794 5 7 0 0.007347 -0.985025 -0.413754 6 1 0 -0.133518 -1.931789 -0.719812 7 6 0 1.636573 0.887363 -0.098336 8 1 0 1.782028 1.461720 0.826643 9 1 0 2.601465 0.855673 -0.624832 10 1 0 0.940358 1.455821 -0.730849 11 6 0 -1.911494 0.572406 -0.108066 12 1 0 -2.812684 0.550223 0.519285 13 1 0 -1.583675 1.620762 -0.175185 14 1 0 -2.202087 0.263004 -1.121837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9912319 3.5336024 2.8910043 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4582785922 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000016 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156268645E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0046 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 0.000013302 0.000003184 0.000012779 2 6 -0.000011380 -0.000002144 0.000006629 3 1 -0.000000286 -0.000001301 -0.000000984 4 1 -0.000002700 -0.000001261 -0.000000695 5 7 0.000011019 -0.000009864 -0.000003344 6 1 0.000002817 -0.000000769 -0.000002045 7 6 -0.000003413 0.000004793 -0.000008318 8 1 -0.000000051 -0.000000113 0.000000373 9 1 0.000000092 0.000000609 -0.000000365 10 1 -0.000007309 -0.000004271 -0.000003221 11 6 -0.000002227 0.000010615 -0.000000020 12 1 -0.000000499 -0.000000356 -0.000001015 13 1 -0.000000359 -0.000000069 0.000000838 14 1 0.000000994 0.000000949 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013302 RMS 0.000005099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037032 RMS 0.000009635 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05294 0.00030 0.00100 0.00735 0.01558 Eigenvalues --- 0.02265 0.03718 0.04389 0.04593 0.04634 Eigenvalues --- 0.04678 0.08099 0.09904 0.10077 0.10804 Eigenvalues --- 0.11086 0.11694 0.11907 0.12140 0.12823 Eigenvalues --- 0.14033 0.19400 0.23011 0.25128 0.25661 Eigenvalues --- 0.25957 0.26021 0.26035 0.27519 0.27600 Eigenvalues --- 0.27761 0.36180 0.37606 0.40319 0.50917 Eigenvalues --- 0.84074 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.48770 0.45767 0.39543 0.36627 0.34733 D1 D14 A9 D3 R5 1 0.20516 0.16612 -0.10280 0.09482 -0.09069 RFO step: Lambda0=1.875151982D-09 Lambda=-2.84038931D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135287 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R2 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R3 2.80637 0.00001 0.00000 0.00006 0.00006 2.80643 R4 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R5 2.62600 -0.00002 0.00000 -0.00004 -0.00004 2.62596 R6 2.81611 -0.00001 0.00000 0.00002 0.00002 2.81613 R7 1.89904 0.00000 0.00000 -0.00001 -0.00001 1.89903 R8 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 R10 2.07692 0.00000 0.00000 0.00001 0.00001 2.07693 R11 2.07544 0.00000 0.00000 0.00002 0.00002 2.07546 R12 2.07958 0.00000 0.00000 -0.00002 -0.00002 2.07956 R13 2.07690 0.00000 0.00000 -0.00001 -0.00001 2.07689 A1 2.14697 0.00000 0.00000 -0.00006 -0.00006 2.14691 A2 2.05731 0.00000 0.00000 -0.00010 -0.00010 2.05721 A3 2.07869 0.00001 0.00000 0.00016 0.00016 2.07886 A4 2.12132 0.00001 0.00000 0.00003 0.00003 2.12134 A5 2.02908 0.00002 0.00000 0.00000 0.00000 2.02908 A6 2.10476 -0.00004 0.00000 -0.00002 -0.00002 2.10473 A7 1.62023 -0.00004 0.00000 0.00003 0.00003 1.62026 A8 2.18254 0.00002 0.00000 0.00004 0.00004 2.18259 A9 2.19386 0.00002 0.00000 0.00007 0.00007 2.19393 A10 1.93996 0.00000 0.00000 0.00001 0.00001 1.93996 A11 1.92971 0.00000 0.00000 0.00001 0.00001 1.92972 A12 1.96861 -0.00001 0.00000 -0.00003 -0.00003 1.96858 A13 1.87764 0.00000 0.00000 0.00001 0.00001 1.87764 A14 1.87345 0.00000 0.00000 -0.00001 -0.00001 1.87344 A15 1.87046 0.00000 0.00000 0.00002 0.00002 1.87048 A16 1.94145 0.00000 0.00000 -0.00008 -0.00008 1.94137 A17 1.93782 0.00000 0.00000 -0.00002 -0.00002 1.93780 A18 1.96079 0.00000 0.00000 0.00007 0.00007 1.96086 A19 1.87393 0.00000 0.00000 0.00002 0.00002 1.87395 A20 1.87995 0.00000 0.00000 -0.00004 -0.00004 1.87991 A21 1.86575 0.00000 0.00000 0.00005 0.00005 1.86580 D1 -0.88992 -0.00001 0.00000 -0.00008 -0.00008 -0.89000 D2 1.52648 0.00000 0.00000 0.00010 0.00010 1.52658 D3 2.22928 -0.00001 0.00000 -0.00006 -0.00006 2.22922 D4 -1.63751 0.00000 0.00000 0.00012 0.00012 -1.63740 D5 -0.63748 0.00000 0.00000 -0.00313 -0.00313 -0.64061 D6 1.44830 0.00000 0.00000 -0.00318 -0.00318 1.44512 D7 -2.74655 0.00000 0.00000 -0.00308 -0.00308 -2.74963 D8 2.52537 0.00000 0.00000 -0.00315 -0.00315 2.52221 D9 -1.67204 0.00000 0.00000 -0.00320 -0.00320 -1.67524 D10 0.41629 0.00000 0.00000 -0.00310 -0.00310 0.41319 D11 2.02992 0.00000 0.00000 0.00014 0.00014 2.03006 D12 -0.37930 0.00000 0.00000 -0.00002 -0.00002 -0.37933 D13 -1.37327 0.00001 0.00000 0.00015 0.00015 -1.37312 D14 2.50069 0.00000 0.00000 -0.00001 -0.00001 2.50068 D15 -1.17776 0.00000 0.00000 0.00007 0.00007 -1.17769 D16 0.90634 0.00000 0.00000 0.00009 0.00009 0.90643 D17 3.00033 0.00000 0.00000 0.00010 0.00010 3.00043 D18 2.21215 0.00000 0.00000 0.00005 0.00005 2.21220 D19 -1.98693 0.00000 0.00000 0.00007 0.00007 -1.98686 D20 0.10706 0.00000 0.00000 0.00008 0.00008 0.10714 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004779 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-1.326436D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898274 0.128579 -0.100635 2 6 0 0.885142 -0.533713 0.587361 3 1 0 -1.355409 0.025399 0.875986 4 1 0 1.107070 -1.356850 1.259402 5 7 0 0.122790 -0.717160 -0.559878 6 1 0 -0.021447 -1.591039 -1.034639 7 6 0 1.696784 0.702840 0.768929 8 1 0 1.468027 1.190075 1.726477 9 1 0 2.770223 0.464240 0.765749 10 1 0 1.526794 1.444029 -0.024599 11 6 0 -1.364576 1.237273 -0.971775 12 1 0 -2.444730 1.402510 -0.861369 13 1 0 -0.859910 2.180703 -0.714370 14 1 0 -1.162476 1.046565 -2.035108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023003 0.000000 3 H 1.083239 2.327225 0.000000 4 H 2.842113 1.085563 2.849811 0.000000 5 N 1.403122 1.389600 2.190473 2.165130 0.000000 6 H 2.144360 2.137926 2.835986 2.567298 1.004922 7 C 2.796470 1.490232 3.128301 2.197874 2.501916 8 H 3.172458 2.146808 3.170425 2.614436 3.267204 9 H 3.784331 2.140389 4.150370 2.515182 3.187772 10 H 2.759918 2.167412 3.336264 3.109623 2.632202 11 C 1.485101 3.260142 2.209738 4.220978 2.490326 12 H 2.143162 4.115316 2.470113 4.972628 3.343061 13 H 2.142278 3.479621 2.723984 4.503229 3.063850 14 H 2.157473 3.683390 3.091031 4.667017 2.634187 6 7 8 9 10 6 H 0.000000 7 C 3.386304 0.000000 8 H 4.192480 1.098465 0.000000 9 H 3.906276 1.099642 1.773570 0.000000 10 H 3.553712 1.099066 1.770372 1.769393 0.000000 11 C 3.131661 3.561964 3.912343 4.551168 3.049575 12 H 3.855342 4.505502 4.695929 5.542888 4.058931 13 H 3.877065 3.304684 3.515448 4.279587 2.591299 14 H 3.042999 4.019470 4.592349 4.863130 3.381169 11 12 13 14 11 C 0.000000 12 H 1.098284 0.000000 13 H 1.100456 1.771680 0.000000 14 H 1.099042 1.774411 1.766965 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840136 -0.285731 0.458753 2 6 0 1.155013 -0.491944 0.195319 3 1 0 -0.739409 -0.324344 1.536608 4 1 0 1.857127 -1.148450 0.699782 5 7 0 0.007467 -0.985107 -0.413710 6 1 0 -0.133363 -1.931859 -0.719810 7 6 0 1.636454 0.887465 -0.098343 8 1 0 1.781926 1.461824 0.826630 9 1 0 2.601291 0.855912 -0.624943 10 1 0 0.940073 1.455838 -0.730760 11 6 0 -1.911533 0.572374 -0.108070 12 1 0 -2.813775 0.547587 0.517687 13 1 0 -1.584883 1.621277 -0.172140 14 1 0 -2.200035 0.264982 -1.123042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9907407 3.5336874 2.8909620 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4579575742 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000028 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156126046E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0046 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 0.000003675 0.000008113 0.000000098 2 6 0.000001322 -0.000000775 0.000012150 3 1 0.000000929 0.000000459 -0.000000326 4 1 -0.000002892 -0.000002049 -0.000000951 5 7 -0.000004893 0.000007103 -0.000005996 6 1 0.000003349 0.000000891 -0.000002285 7 6 -0.000007638 0.000002540 -0.000009471 8 1 -0.000000170 -0.000000657 0.000000564 9 1 -0.000000199 0.000000100 -0.000000380 10 1 -0.000005169 -0.000004256 -0.000001702 11 6 0.000010905 -0.000010234 0.000007066 12 1 0.000000513 -0.000000518 0.000000378 13 1 -0.000000147 -0.000000262 -0.000000120 14 1 0.000000416 -0.000000456 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012150 RMS 0.000004500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031255 RMS 0.000007851 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05138 0.00031 0.00106 0.00838 0.01551 Eigenvalues --- 0.02259 0.03638 0.04389 0.04592 0.04634 Eigenvalues --- 0.04678 0.08064 0.09891 0.10087 0.10800 Eigenvalues --- 0.11088 0.11704 0.11908 0.12164 0.12859 Eigenvalues --- 0.14034 0.19423 0.22920 0.25143 0.25661 Eigenvalues --- 0.25958 0.26021 0.26035 0.27526 0.27605 Eigenvalues --- 0.27760 0.35919 0.37607 0.40174 0.50794 Eigenvalues --- 0.83011 Eigenvectors required to have negative eigenvalues: D13 D2 D11 A7 D4 1 0.49520 0.43281 0.38823 0.36609 0.29720 D1 D14 A9 D12 D3 1 0.22587 0.21857 -0.12260 0.11160 0.09026 RFO step: Lambda0=3.591014985D-11 Lambda=-1.31468661D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034947 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R2 2.65152 -0.00001 0.00000 -0.00005 -0.00005 2.65147 R3 2.80643 -0.00002 0.00000 -0.00004 -0.00004 2.80640 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05140 R5 2.62596 -0.00001 0.00000 0.00001 0.00001 2.62597 R6 2.81613 -0.00001 0.00000 0.00000 0.00000 2.81613 R7 1.89903 0.00000 0.00000 -0.00003 -0.00003 1.89900 R8 2.07580 0.00000 0.00000 0.00000 0.00000 2.07579 R9 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R10 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R11 2.07546 0.00000 0.00000 0.00001 0.00001 2.07546 R12 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R13 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A1 2.14691 0.00000 0.00000 0.00002 0.00002 2.14693 A2 2.05721 0.00000 0.00000 0.00002 0.00002 2.05723 A3 2.07886 -0.00001 0.00000 -0.00004 -0.00004 2.07882 A4 2.12134 0.00001 0.00000 0.00000 0.00000 2.12135 A5 2.02908 0.00002 0.00000 0.00008 0.00008 2.02916 A6 2.10473 -0.00003 0.00000 -0.00009 -0.00009 2.10464 A7 1.62026 -0.00002 0.00000 -0.00004 -0.00004 1.62022 A8 2.18259 0.00001 0.00000 0.00019 0.00019 2.18277 A9 2.19393 0.00001 0.00000 0.00016 0.00016 2.19409 A10 1.93996 0.00000 0.00000 0.00000 0.00000 1.93996 A11 1.92972 0.00000 0.00000 0.00000 0.00000 1.92972 A12 1.96858 -0.00001 0.00000 -0.00002 -0.00002 1.96856 A13 1.87764 0.00000 0.00000 0.00001 0.00001 1.87765 A14 1.87344 0.00000 0.00000 0.00002 0.00002 1.87346 A15 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A16 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A17 1.93780 0.00000 0.00000 0.00001 0.00001 1.93781 A18 1.96086 0.00000 0.00000 0.00001 0.00001 1.96087 A19 1.87395 0.00000 0.00000 -0.00001 -0.00001 1.87394 A20 1.87991 0.00000 0.00000 -0.00001 -0.00001 1.87990 A21 1.86580 0.00000 0.00000 0.00000 0.00000 1.86580 D1 -0.89000 0.00000 0.00000 -0.00010 -0.00010 -0.89010 D2 1.52658 0.00000 0.00000 0.00025 0.00025 1.52683 D3 2.22922 0.00000 0.00000 -0.00002 -0.00002 2.22919 D4 -1.63740 0.00000 0.00000 0.00033 0.00033 -1.63707 D5 -0.64061 0.00000 0.00000 -0.00044 -0.00044 -0.64105 D6 1.44512 0.00000 0.00000 -0.00045 -0.00045 1.44468 D7 -2.74963 0.00000 0.00000 -0.00043 -0.00043 -2.75006 D8 2.52221 0.00000 0.00000 -0.00051 -0.00051 2.52170 D9 -1.67524 0.00000 0.00000 -0.00052 -0.00052 -1.67576 D10 0.41319 0.00000 0.00000 -0.00050 -0.00050 0.41269 D11 2.03006 0.00000 0.00000 0.00005 0.00005 2.03011 D12 -0.37933 0.00000 0.00000 -0.00032 -0.00032 -0.37965 D13 -1.37312 0.00001 0.00000 0.00002 0.00002 -1.37310 D14 2.50068 0.00000 0.00000 -0.00035 -0.00035 2.50033 D15 -1.17769 0.00000 0.00000 0.00054 0.00054 -1.17715 D16 0.90643 0.00000 0.00000 0.00055 0.00055 0.90697 D17 3.00043 0.00000 0.00000 0.00054 0.00054 3.00097 D18 2.21220 0.00000 0.00000 0.00058 0.00058 2.21278 D19 -1.98686 0.00000 0.00000 0.00058 0.00058 -1.98628 D20 0.10714 0.00000 0.00000 0.00057 0.00057 0.10771 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-6.555449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0832 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4851 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3896 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4902 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0985 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0991 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1005 -DE/DX = 0.0 ! ! R13 R(11,14) 1.099 -DE/DX = 0.0 ! ! A1 A(3,1,5) 123.009 -DE/DX = 0.0 ! ! A2 A(3,1,11) 117.8693 -DE/DX = 0.0 ! ! A3 A(5,1,11) 119.1098 -DE/DX = 0.0 ! ! A4 A(4,2,5) 121.544 -DE/DX = 0.0 ! ! A5 A(4,2,7) 116.2578 -DE/DX = 0.0 ! ! A6 A(5,2,7) 120.5924 -DE/DX = 0.0 ! ! A7 A(1,5,2) 92.834 -DE/DX = 0.0 ! ! A8 A(1,5,6) 125.0531 -DE/DX = 0.0 ! ! A9 A(2,5,6) 125.7028 -DE/DX = 0.0 ! ! A10 A(2,7,8) 111.1518 -DE/DX = 0.0 ! ! A11 A(2,7,9) 110.5648 -DE/DX = 0.0 ! ! A12 A(2,7,10) 112.7913 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.581 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.3401 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.1708 -DE/DX = 0.0 ! ! A16 A(1,11,12) 111.2326 -DE/DX = 0.0 ! ! A17 A(1,11,13) 111.0277 -DE/DX = 0.0 ! ! A18 A(1,11,14) 112.349 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.3694 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.7111 -DE/DX = 0.0 ! ! A21 A(13,11,14) 106.9022 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -50.9931 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 87.4664 -DE/DX = 0.0 ! ! D3 D(11,1,5,2) 127.7247 -DE/DX = 0.0 ! ! D4 D(11,1,5,6) -93.8159 -DE/DX = 0.0 ! ! D5 D(3,1,11,12) -36.7042 -DE/DX = 0.0 ! ! D6 D(3,1,11,13) 82.7995 -DE/DX = 0.0 ! ! D7 D(3,1,11,14) -157.5423 -DE/DX = 0.0 ! ! D8 D(5,1,11,12) 144.5122 -DE/DX = 0.0 ! ! D9 D(5,1,11,13) -95.9842 -DE/DX = 0.0 ! ! D10 D(5,1,11,14) 23.674 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 116.314 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -21.7338 -DE/DX = 0.0 ! ! D13 D(7,2,5,1) -78.6739 -DE/DX = 0.0 ! ! D14 D(7,2,5,6) 143.2783 -DE/DX = 0.0 ! ! D15 D(4,2,7,8) -67.4769 -DE/DX = 0.0 ! ! D16 D(4,2,7,9) 51.9344 -DE/DX = 0.0 ! ! D17 D(4,2,7,10) 171.912 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 126.75 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -113.8388 -DE/DX = 0.0 ! ! D20 D(5,2,7,10) 6.1388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898274 0.128579 -0.100635 2 6 0 0.885142 -0.533713 0.587361 3 1 0 -1.355409 0.025399 0.875986 4 1 0 1.107070 -1.356850 1.259402 5 7 0 0.122790 -0.717160 -0.559878 6 1 0 -0.021447 -1.591039 -1.034639 7 6 0 1.696784 0.702840 0.768929 8 1 0 1.468027 1.190075 1.726477 9 1 0 2.770223 0.464240 0.765749 10 1 0 1.526794 1.444029 -0.024599 11 6 0 -1.364576 1.237273 -0.971775 12 1 0 -2.444730 1.402510 -0.861369 13 1 0 -0.859910 2.180703 -0.714370 14 1 0 -1.162476 1.046565 -2.035108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023003 0.000000 3 H 1.083239 2.327225 0.000000 4 H 2.842113 1.085563 2.849811 0.000000 5 N 1.403122 1.389600 2.190473 2.165130 0.000000 6 H 2.144360 2.137926 2.835986 2.567298 1.004922 7 C 2.796470 1.490232 3.128301 2.197874 2.501916 8 H 3.172458 2.146808 3.170425 2.614436 3.267204 9 H 3.784331 2.140389 4.150370 2.515182 3.187772 10 H 2.759918 2.167412 3.336264 3.109623 2.632202 11 C 1.485101 3.260142 2.209738 4.220978 2.490326 12 H 2.143162 4.115316 2.470113 4.972628 3.343061 13 H 2.142278 3.479621 2.723984 4.503229 3.063850 14 H 2.157473 3.683390 3.091031 4.667017 2.634187 6 7 8 9 10 6 H 0.000000 7 C 3.386304 0.000000 8 H 4.192480 1.098465 0.000000 9 H 3.906276 1.099642 1.773570 0.000000 10 H 3.553712 1.099066 1.770372 1.769393 0.000000 11 C 3.131661 3.561964 3.912343 4.551168 3.049575 12 H 3.855342 4.505502 4.695929 5.542888 4.058931 13 H 3.877065 3.304684 3.515448 4.279587 2.591299 14 H 3.042999 4.019470 4.592349 4.863130 3.381169 11 12 13 14 11 C 0.000000 12 H 1.098284 0.000000 13 H 1.100456 1.771680 0.000000 14 H 1.099042 1.774411 1.766965 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840136 -0.285731 0.458753 2 6 0 1.155013 -0.491944 0.195319 3 1 0 -0.739409 -0.324344 1.536608 4 1 0 1.857127 -1.148450 0.699782 5 7 0 0.007467 -0.985107 -0.413710 6 1 0 -0.133363 -1.931859 -0.719810 7 6 0 1.636454 0.887465 -0.098343 8 1 0 1.781926 1.461824 0.826630 9 1 0 2.601291 0.855912 -0.624943 10 1 0 0.940073 1.455838 -0.730760 11 6 0 -1.911533 0.572374 -0.108070 12 1 0 -2.813775 0.547587 0.517687 13 1 0 -1.584883 1.621277 -0.172140 14 1 0 -2.200035 0.264982 -1.123042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9907407 3.5336874 2.8909620 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 Alpha virt. eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 Alpha virt. eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 Alpha virt. eigenvalues -- 0.23622 0.25260 0.25594 0.25981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 1 1 C 1S 0.33352 0.33598 0.16866 0.41903 -0.23792 2 1PX 0.14574 -0.16756 -0.09900 0.14556 -0.01010 3 1PY -0.09517 0.07592 0.14673 -0.02255 0.12383 4 1PZ -0.10884 -0.05485 0.01595 0.15235 0.06454 5 2 C 1S 0.34680 -0.30456 0.21314 0.12934 0.48748 6 1PX -0.19020 -0.07273 0.12378 -0.11554 0.05860 7 1PY -0.05736 -0.06767 0.21354 0.03617 -0.20803 8 1PZ -0.07239 0.03886 0.01422 0.10643 0.00471 9 3 H 1S 0.11117 0.12099 0.08692 0.29437 -0.08012 10 4 H 1S 0.10175 -0.13502 0.08532 0.03755 0.32822 11 5 N 1S 0.73143 -0.00704 -0.27268 -0.23954 -0.10426 12 1PX 0.03174 -0.18479 0.01176 -0.02611 0.40747 13 1PY 0.03929 0.01231 0.15897 0.37331 0.03530 14 1PZ 0.15535 0.00783 0.01700 0.31418 0.03936 15 6 H 1S 0.23543 0.00529 -0.17012 -0.35205 -0.09844 16 7 C 1S 0.11314 -0.37924 0.53401 -0.14650 -0.25805 17 1PX -0.04707 -0.00264 -0.00611 -0.07697 -0.05102 18 1PY -0.05854 0.05863 -0.02581 -0.08288 -0.25674 19 1PZ 0.00221 -0.01088 0.01614 0.04848 0.04392 20 8 H 1S 0.03796 -0.16203 0.24334 -0.07508 -0.17773 21 9 H 1S 0.03516 -0.17244 0.23703 -0.11778 -0.15161 22 10 H 1S 0.05716 -0.14502 0.23758 -0.08019 -0.18765 23 11 C 1S 0.09464 0.53702 0.37940 -0.22795 0.18764 24 1PX 0.05410 0.03459 0.02213 0.15733 -0.12055 25 1PY -0.03888 -0.04164 0.00327 -0.09853 0.12025 26 1PZ 0.00406 0.02836 0.02312 0.11050 -0.02938 27 12 H 1S 0.02697 0.23971 0.17093 -0.13986 0.13304 28 13 H 1S 0.03678 0.22567 0.18114 -0.13533 0.12921 29 14 H 1S 0.04413 0.23217 0.15686 -0.17208 0.09807 6 7 8 9 10 O O O O O Eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 1 1 C 1S -0.21012 -0.01236 -0.11206 -0.01342 0.04841 2 1PX 0.18574 -0.02029 0.28007 0.05605 0.03905 3 1PY 0.04489 0.15303 -0.28186 0.19870 0.09627 4 1PZ -0.32514 0.42390 0.11484 -0.00201 -0.05905 5 2 C 1S -0.07944 -0.10704 -0.07309 0.03825 -0.05977 6 1PX -0.30873 -0.30843 -0.14404 0.01422 0.02525 7 1PY 0.14239 -0.08319 -0.17786 0.18937 -0.36079 8 1PZ -0.23142 -0.22736 0.27153 0.12931 0.05968 9 3 H 1S -0.30416 0.25720 0.04410 -0.00180 -0.01794 10 4 H 1S -0.28807 -0.23019 0.05194 -0.00984 0.16144 11 5 N 1S 0.08235 0.01346 -0.04476 0.01240 -0.02461 12 1PX 0.10468 0.43408 -0.05826 -0.06133 0.04120 13 1PY 0.46032 -0.10670 -0.05506 -0.09595 0.01052 14 1PZ 0.05167 -0.03562 0.37026 -0.14945 0.09121 15 6 H 1S -0.28750 0.03779 -0.07410 0.13321 -0.05206 16 7 C 1S -0.00868 0.03795 0.01660 -0.01221 -0.02983 17 1PX -0.17259 -0.11474 0.05946 -0.33643 0.35121 18 1PY 0.03326 0.20483 0.34354 0.01589 0.19467 19 1PZ -0.11169 -0.18319 0.26261 0.39552 -0.27373 20 8 H 1S -0.07003 -0.01993 0.29363 0.20735 -0.07408 21 9 H 1S -0.06959 0.00584 -0.04903 -0.35432 0.30262 22 10 H 1S 0.11867 0.20185 -0.00382 0.00303 0.02484 23 11 C 1S 0.04853 -0.00257 0.02236 -0.00688 0.00850 24 1PX -0.00498 -0.07420 -0.34622 0.35702 0.42175 25 1PY 0.10884 0.17817 0.22629 0.34678 0.28867 26 1PZ -0.20178 0.27599 -0.17339 0.01762 -0.14321 27 12 H 1S -0.04959 0.14307 0.13895 -0.21292 -0.31299 28 13 H 1S 0.09548 0.09059 0.09964 0.30961 0.29928 29 14 H 1S 0.11798 -0.18952 0.13772 -0.14770 -0.03922 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 1 1 C 1S -0.03469 -0.02698 -0.02761 -0.03145 -0.05916 2 1PX 0.23724 -0.11135 -0.01222 -0.18529 0.37547 3 1PY -0.16338 0.16368 -0.07487 -0.05934 0.56094 4 1PZ 0.09512 -0.20717 -0.26484 -0.15566 -0.01247 5 2 C 1S -0.03067 -0.04441 0.03520 0.06631 0.02867 6 1PX 0.08435 -0.08870 0.13510 -0.27160 -0.28460 7 1PY 0.31770 -0.10835 -0.14873 0.15679 0.15420 8 1PZ -0.03917 -0.05984 0.18148 0.06359 0.54877 9 3 H 1S 0.07258 -0.19087 -0.22010 -0.22783 -0.02138 10 4 H 1S -0.14031 -0.04274 0.23201 -0.21917 0.00757 11 5 N 1S 0.05419 0.11222 -0.01023 -0.19082 -0.00671 12 1PX -0.22404 0.12182 -0.24349 0.12044 -0.04017 13 1PY 0.03463 0.19425 0.03041 -0.43298 -0.02877 14 1PZ 0.01587 -0.04139 0.11270 0.60817 -0.11293 15 6 H 1S 0.01565 -0.11902 -0.03558 0.11194 0.14639 16 7 C 1S 0.01373 -0.01552 -0.01288 0.06733 -0.02797 17 1PX 0.22361 0.37877 -0.28423 -0.00494 0.08979 18 1PY -0.41389 0.09811 0.16893 -0.18794 0.01280 19 1PZ -0.08214 0.37068 -0.26815 -0.00625 -0.11111 20 8 H 1S -0.18541 0.30170 -0.14264 -0.05700 -0.10916 21 9 H 1S 0.19025 0.10460 -0.10223 0.04905 0.13071 22 10 H 1S -0.21645 -0.30696 0.31429 -0.05110 0.00227 23 11 C 1S -0.02289 0.02709 0.00189 0.07578 0.00989 24 1PX -0.16569 0.04242 -0.06876 0.18695 -0.05910 25 1PY 0.44849 -0.05864 0.09778 -0.09117 -0.11677 26 1PZ 0.15346 0.41896 0.43682 0.07830 0.01626 27 12 H 1S 0.14833 0.16701 0.23408 -0.05612 0.07602 28 13 H 1S 0.25537 -0.04651 0.04492 0.01565 -0.14358 29 14 H 1S -0.17585 -0.27244 -0.31520 -0.05191 0.05042 16 17 18 19 20 V V V V V Eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 1 1 C 1S -0.09109 -0.24292 -0.09418 0.10244 0.44764 2 1PX -0.49582 -0.15177 0.34285 -0.35574 -0.00480 3 1PY -0.40153 0.23290 -0.31835 0.28184 -0.01612 4 1PZ 0.09305 0.24325 0.08017 -0.02101 -0.29095 5 2 C 1S 0.10304 -0.26701 0.08933 0.27525 -0.22167 6 1PX -0.35164 0.32360 0.26920 0.07651 0.25998 7 1PY 0.14774 0.08337 0.42543 0.40177 0.04943 8 1PZ 0.49853 0.19527 0.02592 -0.14556 0.23565 9 3 H 1S 0.00795 0.03960 -0.05470 -0.01262 -0.09235 10 4 H 1S 0.00436 0.00664 -0.00497 0.04794 -0.07270 11 5 N 1S 0.10933 0.49104 0.01187 0.04682 0.00452 12 1PX 0.07058 0.03514 0.27410 -0.11919 0.53452 13 1PY 0.15918 -0.05968 -0.00922 0.02013 -0.06274 14 1PZ -0.29085 0.29400 -0.02600 0.18040 -0.05928 15 6 H 1S -0.10584 -0.45596 0.02912 0.05923 -0.00134 16 7 C 1S -0.00973 0.06527 -0.13457 -0.14946 0.03854 17 1PX 0.02084 -0.03111 0.17090 0.15603 0.05657 18 1PY 0.02049 -0.10245 0.38438 0.45267 -0.07189 19 1PZ -0.03190 0.02554 -0.05750 -0.10957 0.12314 20 8 H 1S -0.07198 -0.05758 -0.09925 -0.05113 -0.13446 21 9 H 1S 0.08742 -0.04259 -0.08213 -0.07133 -0.03284 22 10 H 1S 0.00523 0.05850 -0.01268 -0.09505 0.15249 23 11 C 1S -0.00401 0.05095 0.14015 -0.10408 -0.10420 24 1PX 0.01865 0.05297 0.29799 -0.28463 -0.21825 25 1PY 0.02973 -0.04354 -0.26005 0.24424 0.15218 26 1PZ -0.00464 0.03535 0.14081 -0.11074 -0.22650 27 12 H 1S -0.07979 -0.06135 0.07055 -0.11081 0.06208 28 13 H 1S 0.09865 -0.03658 0.08264 -0.08282 -0.01487 29 14 H 1S -0.03193 0.05484 0.03139 -0.01754 -0.16893 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 1 1 C 1S 0.21775 -0.08652 -0.07900 -0.05629 -0.06018 2 1PX 0.05952 -0.03253 0.02056 -0.00740 -0.06239 3 1PY -0.04132 -0.01837 0.08241 0.01369 0.01181 4 1PZ 0.16338 -0.11041 -0.05192 0.00846 0.10742 5 2 C 1S -0.27311 -0.15583 -0.07922 0.15471 -0.28365 6 1PX -0.06642 -0.07394 -0.03488 0.05057 -0.27107 7 1PY 0.12294 0.13869 0.05591 -0.11253 0.17008 8 1PZ -0.05860 -0.07107 -0.07105 -0.05703 -0.17345 9 3 H 1S -0.34419 0.17902 0.11744 0.04004 -0.04703 10 4 H 1S 0.35130 0.27790 0.14123 -0.18750 0.51186 11 5 N 1S -0.00813 0.02304 0.00462 -0.01627 -0.03210 12 1PX 0.13379 0.05115 -0.01544 -0.10928 -0.02902 13 1PY 0.03617 -0.04885 0.00728 0.00210 0.12272 14 1PZ 0.00201 0.02817 0.05197 -0.00166 0.09318 15 6 H 1S 0.06352 -0.04845 0.02234 -0.00307 0.16090 16 7 C 1S 0.03059 0.01042 -0.02030 -0.01020 0.08420 17 1PX -0.29344 -0.35231 -0.11710 -0.08876 0.34866 18 1PY 0.03731 0.12911 0.04427 0.18523 -0.12182 19 1PZ 0.02459 -0.01687 0.07763 0.57706 0.20893 20 8 H 1S -0.02682 -0.01625 -0.06468 -0.57186 -0.21288 21 9 H 1S 0.25606 0.31167 0.15671 0.37417 -0.26148 22 10 H 1S -0.23948 -0.33646 -0.06295 0.20411 0.33898 23 11 C 1S 0.00077 0.01877 0.00758 -0.01069 -0.03203 24 1PX -0.14257 0.26388 -0.32721 0.04213 0.09634 25 1PY 0.09256 0.10468 -0.49137 0.04710 -0.00336 26 1PZ 0.33105 -0.32842 -0.13252 0.06818 -0.07998 27 12 H 1S -0.31203 0.40932 -0.21458 0.00083 0.13550 28 13 H 1S -0.01967 -0.21003 0.56961 -0.05812 -0.02021 29 14 H 1S 0.33013 -0.23384 -0.37347 0.09494 -0.03036 26 27 28 29 V V V V Eigenvalues -- 0.23622 0.25260 0.25594 0.25981 1 1 C 1S -0.26910 0.08335 -0.05749 -0.10501 2 1PX 0.00056 0.13594 0.04105 -0.12377 3 1PY -0.05452 -0.04909 -0.06431 0.04154 4 1PZ -0.48589 0.00460 0.21369 0.12090 5 2 C 1S -0.12464 0.04915 -0.01887 -0.08379 6 1PX 0.00361 -0.14844 0.08369 0.18958 7 1PY 0.06560 -0.09712 -0.01065 -0.16553 8 1PZ 0.02251 -0.05091 0.02994 0.15583 9 3 H 1S 0.60719 -0.06102 -0.12196 -0.01476 10 4 H 1S 0.10032 0.03025 -0.05167 -0.16636 11 5 N 1S -0.04678 0.00601 -0.01248 -0.02885 12 1PX 0.15127 -0.08331 -0.00593 0.06833 13 1PY 0.03971 -0.24892 0.21612 0.45416 14 1PZ 0.05683 -0.18046 0.07852 0.21064 15 6 H 1S 0.09772 -0.28750 0.22215 0.47383 16 7 C 1S 0.04089 0.48073 -0.17160 0.37982 17 1PX 0.02108 0.08119 -0.02951 -0.06634 18 1PY -0.01409 0.15818 -0.07758 0.07969 19 1PZ -0.00454 -0.01905 0.03219 -0.05848 20 8 H 1S -0.02446 -0.32813 0.10823 -0.19603 21 9 H 1S -0.04544 -0.32713 0.12307 -0.17964 22 10 H 1S -0.00635 -0.30488 0.14718 -0.31311 23 11 C 1S 0.14221 0.27290 0.56019 -0.08631 24 1PX -0.09607 -0.08208 -0.07136 0.05664 25 1PY 0.11411 0.02834 0.07903 -0.04025 26 1PZ 0.26706 -0.03939 -0.13154 -0.02472 27 12 H 1S -0.29810 -0.18319 -0.29255 0.08724 28 13 H 1S -0.14890 -0.14187 -0.36258 0.07406 29 14 H 1S 0.14183 -0.19725 -0.41411 0.03117 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10265 2 1PX -0.10258 0.88512 3 1PY -0.05229 0.12216 1.16617 4 1PZ 0.11813 0.09411 -0.00494 0.98213 5 2 C 1S 0.01563 0.11370 0.08469 -0.00935 1.10068 6 1PX -0.04476 -0.32626 -0.31308 0.00174 0.08647 7 1PY 0.02358 0.16430 0.14090 -0.01978 -0.01289 8 1PZ 0.04089 0.46729 0.41381 -0.05475 0.07320 9 3 H 1S 0.61376 0.11233 -0.03820 0.75369 -0.00710 10 4 H 1S 0.02433 0.02942 -0.00204 -0.02956 0.58640 11 5 N 1S 0.21597 0.27300 -0.16272 -0.27435 0.18654 12 1PX -0.33124 -0.16428 0.32028 0.33969 0.41889 13 1PY 0.22536 0.32964 0.10338 -0.24433 0.09136 14 1PZ 0.23824 0.05217 -0.51912 -0.14829 0.23765 15 6 H 1S -0.03417 -0.03569 0.08021 0.06300 -0.00431 16 7 C 1S -0.00312 -0.01794 -0.03583 -0.00313 0.24804 17 1PX -0.00096 0.02852 0.04221 0.00425 -0.19060 18 1PY -0.00888 0.01981 0.04716 0.00428 -0.47610 19 1PZ -0.01112 -0.04576 -0.03387 0.00758 0.09799 20 8 H 1S -0.00748 -0.05688 -0.04582 0.01119 -0.00604 21 9 H 1S 0.00811 0.06970 0.07329 -0.00354 -0.00829 22 10 H 1S 0.00841 0.01331 0.00632 -0.01209 0.01733 23 11 C 1S 0.24141 -0.30471 0.23966 -0.18264 0.02201 24 1PX 0.37702 -0.27182 0.34943 -0.24232 0.01620 25 1PY -0.28862 0.36179 -0.13418 0.18452 -0.03916 26 1PZ 0.17441 -0.22060 0.17212 -0.03171 0.00757 27 12 H 1S -0.01992 -0.03909 -0.00008 0.02172 0.00662 28 13 H 1S 0.01667 0.01971 0.01098 -0.00776 -0.01951 29 14 H 1S 0.01351 0.00300 -0.00816 -0.00910 0.01104 6 7 8 9 10 6 1PX 0.94719 7 1PY -0.08672 1.01212 8 1PZ -0.08088 0.01937 1.12159 9 3 H 1S 0.02227 0.00471 -0.01231 0.86213 10 4 H 1S 0.50596 -0.48853 0.35197 0.02331 0.86652 11 5 N 1S -0.25478 -0.16252 -0.28746 -0.00031 0.00531 12 1PX -0.41153 -0.29061 -0.42292 0.01193 -0.04174 13 1PY -0.03308 0.02475 -0.23998 0.02968 0.04364 14 1PZ -0.46586 -0.09735 0.20945 -0.10558 -0.07760 15 6 H 1S -0.01591 0.06790 0.16451 0.02785 -0.01008 16 7 C 1S 0.10419 0.39379 -0.10125 -0.00719 -0.02241 17 1PX 0.04227 -0.24255 0.04074 0.00192 0.00579 18 1PY -0.18593 -0.58216 0.16975 0.01060 0.04660 19 1PZ 0.01698 0.15694 0.09925 -0.00034 -0.01360 20 8 H 1S 0.00875 0.00863 0.01647 0.00732 0.00611 21 9 H 1S 0.02341 0.00350 -0.00566 -0.00158 -0.00649 22 10 H 1S -0.01131 -0.00823 -0.01289 0.00277 0.06366 23 11 C 1S -0.03507 -0.01267 0.00189 -0.02593 -0.00462 24 1PX -0.01254 -0.02855 -0.03961 -0.03854 -0.00354 25 1PY 0.06913 0.00222 -0.03410 0.02934 0.00330 26 1PZ -0.01356 0.00044 0.01090 -0.03027 0.00046 27 12 H 1S -0.02857 0.02413 0.06165 -0.00488 0.00549 28 13 H 1S 0.06152 -0.02337 -0.07943 0.01340 0.00041 29 14 H 1S -0.02927 0.00610 0.02460 0.05980 -0.00177 11 12 13 14 15 11 5 N 1S 1.47890 12 1PX -0.03663 1.10135 13 1PY 0.07173 -0.05123 1.26271 14 1PZ -0.21509 0.06913 -0.22812 1.38744 15 6 H 1S 0.52347 -0.09570 -0.74918 -0.19268 0.75539 16 7 C 1S -0.02417 0.00029 -0.03701 0.02892 0.03871 17 1PX 0.03529 0.00992 0.00868 0.01713 -0.03807 18 1PY 0.03717 0.00875 0.04049 -0.03111 -0.06650 19 1PZ 0.02229 0.01883 0.00383 -0.01344 -0.00767 20 8 H 1S 0.04233 0.05047 0.02520 -0.01520 -0.03277 21 9 H 1S 0.00776 0.01007 -0.01270 0.05201 0.00626 22 10 H 1S -0.02149 -0.02708 -0.00113 -0.01619 0.01692 23 11 C 1S -0.02611 0.02154 -0.02853 0.03500 0.02315 24 1PX -0.04496 0.01840 -0.04684 0.04256 0.04520 25 1PY 0.03071 -0.02695 0.00858 0.00669 -0.02805 26 1PZ 0.01495 0.00236 -0.01194 0.02952 0.00079 27 12 H 1S 0.04465 -0.02857 0.04374 -0.00713 -0.01812 28 13 H 1S 0.00419 -0.02306 -0.02433 0.05906 -0.00625 29 14 H 1S -0.01662 0.01795 0.00378 -0.04166 0.01880 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX 0.01324 1.15229 18 1PY 0.04110 -0.04977 1.04899 19 1PZ -0.00894 0.01774 0.02063 1.15891 20 8 H 1S 0.50156 0.10379 0.41748 0.72598 0.85008 21 9 H 1S 0.49918 0.74156 -0.05516 -0.40002 0.02203 22 10 H 1S 0.49708 -0.55543 0.41581 -0.48727 0.02709 23 11 C 1S -0.00324 0.00690 -0.00896 0.00679 0.00116 24 1PX -0.00078 0.00079 -0.01019 0.00918 0.00703 25 1PY -0.00759 0.00512 -0.00523 0.00489 0.00207 26 1PZ 0.00328 -0.00175 -0.00252 0.00005 -0.00101 27 12 H 1S 0.00042 0.00027 0.00526 -0.00917 -0.00901 28 13 H 1S 0.00413 -0.01172 -0.00773 0.00940 0.01178 29 14 H 1S -0.00275 0.00388 0.00341 -0.00242 -0.00245 21 22 23 24 25 21 9 H 1S 0.85100 22 10 H 1S 0.02630 0.84064 23 11 C 1S 0.00573 -0.00107 1.07709 24 1PX 0.00067 0.00440 -0.02931 1.09411 25 1PY -0.00744 0.00443 0.02088 0.05262 1.12379 26 1PZ 0.00214 -0.00262 -0.01456 -0.02986 0.02999 27 12 H 1S 0.00714 0.00184 0.50037 -0.67915 -0.03497 28 13 H 1S -0.01469 0.01723 0.49655 0.27207 0.79693 29 14 H 1S 0.00560 0.00141 0.49718 -0.20382 -0.25858 26 27 28 29 26 1PZ 1.15697 27 12 H 1S 0.49960 0.84764 28 13 H 1S -0.03749 0.02696 0.84606 29 14 H 1S -0.78108 0.02409 0.02860 0.84315 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10265 2 1PX 0.00000 0.88512 3 1PY 0.00000 0.00000 1.16617 4 1PZ 0.00000 0.00000 0.00000 0.98213 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10068 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94719 7 1PY 0.00000 1.01212 8 1PZ 0.00000 0.00000 1.12159 9 3 H 1S 0.00000 0.00000 0.00000 0.86213 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86652 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.47890 12 1PX 0.00000 1.10135 13 1PY 0.00000 0.00000 1.26271 14 1PZ 0.00000 0.00000 0.00000 1.38744 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.75539 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX 0.00000 1.15229 18 1PY 0.00000 0.00000 1.04899 19 1PZ 0.00000 0.00000 0.00000 1.15891 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85008 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85100 22 10 H 1S 0.00000 0.84064 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09411 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12379 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15697 27 12 H 1S 0.00000 0.84764 28 13 H 1S 0.00000 0.00000 0.84606 29 14 H 1S 0.00000 0.00000 0.00000 0.84315 Gross orbital populations: 1 1 1 C 1S 1.10265 2 1PX 0.88512 3 1PY 1.16617 4 1PZ 0.98213 5 2 C 1S 1.10068 6 1PX 0.94719 7 1PY 1.01212 8 1PZ 1.12159 9 3 H 1S 0.86213 10 4 H 1S 0.86652 11 5 N 1S 1.47890 12 1PX 1.10135 13 1PY 1.26271 14 1PZ 1.38744 15 6 H 1S 0.75539 16 7 C 1S 1.07717 17 1PX 1.15229 18 1PY 1.04899 19 1PZ 1.15891 20 8 H 1S 0.85008 21 9 H 1S 0.85100 22 10 H 1S 0.84064 23 11 C 1S 1.07709 24 1PX 1.09411 25 1PY 1.12379 26 1PZ 1.15697 27 12 H 1S 0.84764 28 13 H 1S 0.84606 29 14 H 1S 0.84315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181583 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862130 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866521 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.230403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.755386 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.437365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847642 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846062 0.000000 14 H 0.000000 0.843154 Mulliken charges: 1 1 C -0.136069 2 C -0.181583 3 H 0.137870 4 H 0.133479 5 N -0.230403 6 H 0.244614 7 C -0.437365 8 H 0.149917 9 H 0.149000 10 H 0.159357 11 C -0.451959 12 H 0.152358 13 H 0.153938 14 H 0.156846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001801 2 C -0.048105 5 N 0.014211 7 C 0.020909 11 C 0.011184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0093 Y= -0.2667 Z= 0.1077 Tot= 0.2877 N-N= 1.174579575742D+02 E-N=-1.974308827598D+02 KE=-1.849766710310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181876 -1.035749 2 O -0.954971 -0.979527 3 O -0.946360 -0.950868 4 O -0.764808 -0.750464 5 O -0.748033 -0.747476 6 O -0.644184 -0.625110 7 O -0.580758 -0.551617 8 O -0.534652 -0.504426 9 O -0.511656 -0.513905 10 O -0.499977 -0.497375 11 O -0.481452 -0.468002 12 O -0.474050 -0.480147 13 O -0.455630 -0.469077 14 O -0.348690 -0.359230 15 O -0.281468 -0.315861 16 V 0.016147 -0.260193 17 V 0.114728 -0.222662 18 V 0.169995 -0.148555 19 V 0.178035 -0.155376 20 V 0.193823 -0.166115 21 V 0.214737 -0.232352 22 V 0.215925 -0.224316 23 V 0.218961 -0.218644 24 V 0.220339 -0.215731 25 V 0.228945 -0.211369 26 V 0.236216 -0.207901 27 V 0.252603 -0.207476 28 V 0.255941 -0.216291 29 V 0.259808 -0.168796 Total kinetic energy from orbitals=-1.849766710310D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.8982739252,0. 1285792843,-0.1006350202|C,0.885141932,-0.5337127234,0.5873606582|H,-1 .3554086192,0.0253991899,0.8759862584|H,1.1070704865,-1.3568502903,1.2 594015113|N,0.1227904951,-0.7171597181,-0.5598777016|H,-0.0214465548,- 1.5910390948,-1.0346393699|C,1.6967838612,0.7028401467,0.7689290607|H, 1.4680267973,1.1900747602,1.7264773404|H,2.7702234915,0.4642399275,0.7 657487443|H,1.5267943896,1.4440293762,-0.0245992732|C,-1.3645755252,1. 2372732547,-0.9717746114|H,-2.444730407,1.4025096262,-0.8613693592|H,- 0.8599101833,2.1807028962,-0.714370147|H,-1.1624764386,1.0465650746,-2 .0351084208||Version=EM64W-G09RevD.01|State=1-A|HF=0.0851156|RMSD=3.04 2e-009|RMSF=4.500e-006|Dipole=-0.0375624,-0.1043585,0.0226853|PG=C01 [ X(C4H9N1)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:20:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8982739252,0.1285792843,-0.1006350202 C,0,0.885141932,-0.5337127234,0.5873606582 H,0,-1.3554086192,0.0253991899,0.8759862584 H,0,1.1070704865,-1.3568502903,1.2594015113 N,0,0.1227904951,-0.7171597181,-0.5598777016 H,0,-0.0214465548,-1.5910390948,-1.0346393699 C,0,1.6967838612,0.7028401467,0.7689290607 H,0,1.4680267973,1.1900747602,1.7264773404 H,0,2.7702234915,0.4642399275,0.7657487443 H,0,1.5267943896,1.4440293762,-0.0245992732 C,0,-1.3645755252,1.2372732547,-0.9717746114 H,0,-2.444730407,1.4025096262,-0.8613693592 H,0,-0.8599101833,2.1807028962,-0.714370147 H,0,-1.1624764386,1.0465650746,-2.0351084208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0832 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4851 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3896 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4902 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0049 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0985 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1005 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.099 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 123.009 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 117.8693 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 119.1098 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 121.544 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 116.2578 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 120.5924 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 92.834 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 125.0531 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 125.7028 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 111.1518 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 110.5648 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 112.7913 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.581 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.3401 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.1708 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 111.2326 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 111.0277 calculate D2E/DX2 analytically ! ! A18 A(1,11,14) 112.349 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.3694 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.7111 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 106.9022 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) -50.9931 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 87.4664 calculate D2E/DX2 analytically ! ! D3 D(11,1,5,2) 127.7247 calculate D2E/DX2 analytically ! ! D4 D(11,1,5,6) -93.8159 calculate D2E/DX2 analytically ! ! D5 D(3,1,11,12) -36.7042 calculate D2E/DX2 analytically ! ! D6 D(3,1,11,13) 82.7995 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,14) -157.5423 calculate D2E/DX2 analytically ! ! D8 D(5,1,11,12) 144.5122 calculate D2E/DX2 analytically ! ! D9 D(5,1,11,13) -95.9842 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,14) 23.674 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) 116.314 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -21.7338 calculate D2E/DX2 analytically ! ! D13 D(7,2,5,1) -78.6739 calculate D2E/DX2 analytically ! ! D14 D(7,2,5,6) 143.2783 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,8) -67.4769 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,9) 51.9344 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,10) 171.912 calculate D2E/DX2 analytically ! ! D18 D(5,2,7,8) 126.75 calculate D2E/DX2 analytically ! ! D19 D(5,2,7,9) -113.8388 calculate D2E/DX2 analytically ! ! D20 D(5,2,7,10) 6.1388 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898274 0.128579 -0.100635 2 6 0 0.885142 -0.533713 0.587361 3 1 0 -1.355409 0.025399 0.875986 4 1 0 1.107070 -1.356850 1.259402 5 7 0 0.122790 -0.717160 -0.559878 6 1 0 -0.021447 -1.591039 -1.034639 7 6 0 1.696784 0.702840 0.768929 8 1 0 1.468027 1.190075 1.726477 9 1 0 2.770223 0.464240 0.765749 10 1 0 1.526794 1.444029 -0.024599 11 6 0 -1.364576 1.237273 -0.971775 12 1 0 -2.444730 1.402510 -0.861369 13 1 0 -0.859910 2.180703 -0.714370 14 1 0 -1.162476 1.046565 -2.035108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023003 0.000000 3 H 1.083239 2.327225 0.000000 4 H 2.842113 1.085563 2.849811 0.000000 5 N 1.403122 1.389600 2.190473 2.165130 0.000000 6 H 2.144360 2.137926 2.835986 2.567298 1.004922 7 C 2.796470 1.490232 3.128301 2.197874 2.501916 8 H 3.172458 2.146808 3.170425 2.614436 3.267204 9 H 3.784331 2.140389 4.150370 2.515182 3.187772 10 H 2.759918 2.167412 3.336264 3.109623 2.632202 11 C 1.485101 3.260142 2.209738 4.220978 2.490326 12 H 2.143162 4.115316 2.470113 4.972628 3.343061 13 H 2.142278 3.479621 2.723984 4.503229 3.063850 14 H 2.157473 3.683390 3.091031 4.667017 2.634187 6 7 8 9 10 6 H 0.000000 7 C 3.386304 0.000000 8 H 4.192480 1.098465 0.000000 9 H 3.906276 1.099642 1.773570 0.000000 10 H 3.553712 1.099066 1.770372 1.769393 0.000000 11 C 3.131661 3.561964 3.912343 4.551168 3.049575 12 H 3.855342 4.505502 4.695929 5.542888 4.058931 13 H 3.877065 3.304684 3.515448 4.279587 2.591299 14 H 3.042999 4.019470 4.592349 4.863130 3.381169 11 12 13 14 11 C 0.000000 12 H 1.098284 0.000000 13 H 1.100456 1.771680 0.000000 14 H 1.099042 1.774411 1.766965 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840136 -0.285731 0.458753 2 6 0 1.155013 -0.491944 0.195319 3 1 0 -0.739409 -0.324344 1.536608 4 1 0 1.857127 -1.148450 0.699782 5 7 0 0.007467 -0.985107 -0.413710 6 1 0 -0.133363 -1.931859 -0.719810 7 6 0 1.636454 0.887465 -0.098343 8 1 0 1.781926 1.461824 0.826630 9 1 0 2.601291 0.855912 -0.624943 10 1 0 0.940073 1.455838 -0.730760 11 6 0 -1.911533 0.572374 -0.108070 12 1 0 -2.813775 0.547587 0.517687 13 1 0 -1.584883 1.621277 -0.172140 14 1 0 -2.200035 0.264982 -1.123042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9907407 3.5336874 2.8909620 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.587627313074 -0.539952725085 0.866918108913 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 2.182657779665 -0.929639905112 0.369099745754 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 H3 Shell 3 S 6 bf 9 - 9 -1.397279820119 -0.612920550864 2.903767979225 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 H4 Shell 4 S 6 bf 10 - 10 3.509460889602 -2.170255814237 1.322396696260 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 N5 Shell 5 SP 6 bf 11 - 14 0.014110081756 -1.861583068101 -0.781798825637 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.252018710921 -3.650683866795 -1.360243636275 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 C7 Shell 7 SP 6 bf 16 - 19 3.092449451751 1.677065724139 -0.185841390878 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 H8 Shell 8 S 6 bf 20 - 20 3.367352054827 2.762447390758 1.562104590446 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 4.915726848093 1.617438470059 -1.180970291965 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 1.776480249559 2.751134898937 -1.380935865185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -3.612274455425 1.081629924117 -0.204222311512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -5.317265066204 1.034788670733 0.978286704907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.994995439275 3.063770229092 -0.325296746083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -4.157464355363 0.500743940677 -2.122242565526 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4579575742 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156126045E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0046 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.36D-01 Max=5.66D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.33D-02 Max=2.93D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.63D-02 Max=7.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.75D-03 Max=9.84D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.92D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.23D-05 Max=2.63D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=4.56D-06 Max=2.96D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=6.90D-07 Max=3.06D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 6 RMS=1.09D-07 Max=4.63D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=9.56D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.35D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 Alpha virt. eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 Alpha virt. eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 Alpha virt. eigenvalues -- 0.23622 0.25260 0.25594 0.25981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 1 1 C 1S 0.33352 0.33598 0.16866 0.41903 -0.23792 2 1PX 0.14574 -0.16756 -0.09900 0.14556 -0.01010 3 1PY -0.09517 0.07592 0.14673 -0.02255 0.12383 4 1PZ -0.10884 -0.05485 0.01595 0.15235 0.06454 5 2 C 1S 0.34680 -0.30456 0.21314 0.12934 0.48748 6 1PX -0.19020 -0.07273 0.12378 -0.11554 0.05860 7 1PY -0.05736 -0.06767 0.21354 0.03617 -0.20803 8 1PZ -0.07239 0.03886 0.01422 0.10643 0.00471 9 3 H 1S 0.11117 0.12099 0.08692 0.29437 -0.08012 10 4 H 1S 0.10175 -0.13502 0.08532 0.03755 0.32822 11 5 N 1S 0.73143 -0.00704 -0.27268 -0.23954 -0.10426 12 1PX 0.03174 -0.18479 0.01176 -0.02611 0.40747 13 1PY 0.03929 0.01231 0.15897 0.37331 0.03530 14 1PZ 0.15535 0.00783 0.01700 0.31418 0.03936 15 6 H 1S 0.23543 0.00529 -0.17012 -0.35205 -0.09844 16 7 C 1S 0.11314 -0.37924 0.53401 -0.14650 -0.25805 17 1PX -0.04707 -0.00264 -0.00611 -0.07697 -0.05102 18 1PY -0.05854 0.05863 -0.02581 -0.08288 -0.25674 19 1PZ 0.00221 -0.01088 0.01614 0.04848 0.04392 20 8 H 1S 0.03796 -0.16203 0.24334 -0.07508 -0.17773 21 9 H 1S 0.03516 -0.17244 0.23703 -0.11778 -0.15161 22 10 H 1S 0.05716 -0.14502 0.23758 -0.08019 -0.18765 23 11 C 1S 0.09464 0.53702 0.37940 -0.22795 0.18764 24 1PX 0.05410 0.03459 0.02213 0.15733 -0.12055 25 1PY -0.03888 -0.04164 0.00327 -0.09853 0.12025 26 1PZ 0.00406 0.02836 0.02312 0.11050 -0.02938 27 12 H 1S 0.02697 0.23971 0.17093 -0.13986 0.13304 28 13 H 1S 0.03678 0.22567 0.18114 -0.13533 0.12921 29 14 H 1S 0.04413 0.23217 0.15686 -0.17208 0.09807 6 7 8 9 10 O O O O O Eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 1 1 C 1S -0.21012 -0.01236 -0.11206 -0.01342 0.04841 2 1PX 0.18574 -0.02029 0.28007 0.05605 0.03905 3 1PY 0.04489 0.15303 -0.28186 0.19870 0.09627 4 1PZ -0.32514 0.42390 0.11484 -0.00201 -0.05905 5 2 C 1S -0.07944 -0.10704 -0.07309 0.03825 -0.05977 6 1PX -0.30873 -0.30843 -0.14404 0.01422 0.02525 7 1PY 0.14239 -0.08319 -0.17786 0.18937 -0.36079 8 1PZ -0.23142 -0.22736 0.27153 0.12931 0.05968 9 3 H 1S -0.30416 0.25720 0.04410 -0.00180 -0.01794 10 4 H 1S -0.28807 -0.23019 0.05194 -0.00984 0.16144 11 5 N 1S 0.08235 0.01346 -0.04476 0.01240 -0.02461 12 1PX 0.10468 0.43408 -0.05826 -0.06133 0.04120 13 1PY 0.46032 -0.10670 -0.05506 -0.09595 0.01052 14 1PZ 0.05167 -0.03562 0.37026 -0.14945 0.09121 15 6 H 1S -0.28750 0.03779 -0.07410 0.13321 -0.05206 16 7 C 1S -0.00868 0.03795 0.01660 -0.01221 -0.02983 17 1PX -0.17259 -0.11474 0.05946 -0.33643 0.35121 18 1PY 0.03326 0.20483 0.34354 0.01589 0.19467 19 1PZ -0.11169 -0.18319 0.26261 0.39552 -0.27373 20 8 H 1S -0.07003 -0.01993 0.29363 0.20735 -0.07408 21 9 H 1S -0.06959 0.00584 -0.04903 -0.35432 0.30262 22 10 H 1S 0.11867 0.20185 -0.00382 0.00303 0.02484 23 11 C 1S 0.04853 -0.00257 0.02236 -0.00688 0.00850 24 1PX -0.00498 -0.07420 -0.34622 0.35702 0.42175 25 1PY 0.10884 0.17817 0.22629 0.34678 0.28867 26 1PZ -0.20178 0.27599 -0.17339 0.01762 -0.14321 27 12 H 1S -0.04959 0.14307 0.13895 -0.21292 -0.31299 28 13 H 1S 0.09548 0.09059 0.09964 0.30961 0.29928 29 14 H 1S 0.11798 -0.18952 0.13772 -0.14770 -0.03922 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 1 1 C 1S -0.03469 -0.02698 -0.02761 -0.03145 -0.05916 2 1PX 0.23724 -0.11135 -0.01222 -0.18529 0.37547 3 1PY -0.16338 0.16368 -0.07487 -0.05934 0.56094 4 1PZ 0.09512 -0.20717 -0.26484 -0.15566 -0.01247 5 2 C 1S -0.03067 -0.04441 0.03520 0.06631 0.02867 6 1PX 0.08435 -0.08870 0.13510 -0.27160 -0.28460 7 1PY 0.31770 -0.10835 -0.14873 0.15679 0.15420 8 1PZ -0.03917 -0.05984 0.18148 0.06359 0.54877 9 3 H 1S 0.07258 -0.19087 -0.22010 -0.22783 -0.02138 10 4 H 1S -0.14031 -0.04274 0.23201 -0.21917 0.00757 11 5 N 1S 0.05419 0.11222 -0.01023 -0.19082 -0.00671 12 1PX -0.22404 0.12182 -0.24349 0.12044 -0.04017 13 1PY 0.03463 0.19425 0.03041 -0.43298 -0.02877 14 1PZ 0.01587 -0.04139 0.11270 0.60817 -0.11293 15 6 H 1S 0.01565 -0.11902 -0.03558 0.11194 0.14639 16 7 C 1S 0.01373 -0.01552 -0.01288 0.06733 -0.02797 17 1PX 0.22361 0.37877 -0.28423 -0.00494 0.08979 18 1PY -0.41389 0.09811 0.16893 -0.18794 0.01280 19 1PZ -0.08214 0.37068 -0.26815 -0.00625 -0.11111 20 8 H 1S -0.18541 0.30170 -0.14264 -0.05700 -0.10916 21 9 H 1S 0.19025 0.10460 -0.10223 0.04905 0.13071 22 10 H 1S -0.21645 -0.30696 0.31429 -0.05110 0.00227 23 11 C 1S -0.02289 0.02709 0.00189 0.07578 0.00989 24 1PX -0.16569 0.04242 -0.06876 0.18695 -0.05910 25 1PY 0.44849 -0.05864 0.09778 -0.09117 -0.11677 26 1PZ 0.15346 0.41896 0.43682 0.07830 0.01626 27 12 H 1S 0.14833 0.16701 0.23408 -0.05612 0.07602 28 13 H 1S 0.25537 -0.04651 0.04492 0.01565 -0.14358 29 14 H 1S -0.17585 -0.27244 -0.31520 -0.05191 0.05042 16 17 18 19 20 V V V V V Eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 1 1 C 1S -0.09109 -0.24292 -0.09418 0.10244 0.44764 2 1PX -0.49582 -0.15177 0.34285 -0.35574 -0.00480 3 1PY -0.40153 0.23290 -0.31835 0.28184 -0.01612 4 1PZ 0.09305 0.24325 0.08017 -0.02101 -0.29095 5 2 C 1S 0.10304 -0.26701 0.08933 0.27525 -0.22167 6 1PX -0.35164 0.32360 0.26920 0.07651 0.25998 7 1PY 0.14774 0.08337 0.42543 0.40177 0.04943 8 1PZ 0.49853 0.19527 0.02592 -0.14556 0.23565 9 3 H 1S 0.00795 0.03960 -0.05470 -0.01262 -0.09235 10 4 H 1S 0.00436 0.00664 -0.00497 0.04794 -0.07270 11 5 N 1S 0.10933 0.49104 0.01187 0.04682 0.00452 12 1PX 0.07058 0.03514 0.27410 -0.11919 0.53452 13 1PY 0.15918 -0.05968 -0.00922 0.02013 -0.06274 14 1PZ -0.29085 0.29400 -0.02600 0.18040 -0.05928 15 6 H 1S -0.10584 -0.45596 0.02912 0.05923 -0.00134 16 7 C 1S -0.00973 0.06527 -0.13457 -0.14946 0.03854 17 1PX 0.02084 -0.03111 0.17090 0.15603 0.05657 18 1PY 0.02049 -0.10245 0.38438 0.45267 -0.07189 19 1PZ -0.03190 0.02554 -0.05750 -0.10957 0.12314 20 8 H 1S -0.07198 -0.05758 -0.09925 -0.05113 -0.13446 21 9 H 1S 0.08742 -0.04259 -0.08213 -0.07133 -0.03284 22 10 H 1S 0.00523 0.05850 -0.01268 -0.09505 0.15249 23 11 C 1S -0.00401 0.05095 0.14015 -0.10408 -0.10420 24 1PX 0.01865 0.05297 0.29799 -0.28463 -0.21825 25 1PY 0.02973 -0.04354 -0.26005 0.24424 0.15218 26 1PZ -0.00464 0.03535 0.14081 -0.11074 -0.22650 27 12 H 1S -0.07979 -0.06135 0.07055 -0.11081 0.06208 28 13 H 1S 0.09865 -0.03658 0.08264 -0.08282 -0.01487 29 14 H 1S -0.03193 0.05484 0.03139 -0.01754 -0.16893 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 1 1 C 1S 0.21775 -0.08652 -0.07900 -0.05629 -0.06018 2 1PX 0.05952 -0.03253 0.02056 -0.00740 -0.06239 3 1PY -0.04132 -0.01837 0.08241 0.01369 0.01181 4 1PZ 0.16338 -0.11041 -0.05192 0.00846 0.10742 5 2 C 1S -0.27311 -0.15583 -0.07922 0.15471 -0.28365 6 1PX -0.06642 -0.07394 -0.03488 0.05057 -0.27107 7 1PY 0.12294 0.13869 0.05591 -0.11253 0.17008 8 1PZ -0.05860 -0.07107 -0.07105 -0.05703 -0.17345 9 3 H 1S -0.34419 0.17902 0.11744 0.04004 -0.04703 10 4 H 1S 0.35130 0.27790 0.14123 -0.18750 0.51186 11 5 N 1S -0.00813 0.02304 0.00462 -0.01627 -0.03210 12 1PX 0.13379 0.05115 -0.01544 -0.10928 -0.02902 13 1PY 0.03617 -0.04885 0.00728 0.00210 0.12272 14 1PZ 0.00201 0.02817 0.05197 -0.00166 0.09318 15 6 H 1S 0.06352 -0.04845 0.02234 -0.00307 0.16090 16 7 C 1S 0.03059 0.01042 -0.02030 -0.01020 0.08420 17 1PX -0.29344 -0.35231 -0.11710 -0.08876 0.34866 18 1PY 0.03731 0.12911 0.04427 0.18523 -0.12182 19 1PZ 0.02459 -0.01687 0.07763 0.57706 0.20893 20 8 H 1S -0.02682 -0.01625 -0.06468 -0.57186 -0.21288 21 9 H 1S 0.25606 0.31167 0.15671 0.37417 -0.26148 22 10 H 1S -0.23948 -0.33646 -0.06295 0.20411 0.33898 23 11 C 1S 0.00077 0.01877 0.00758 -0.01069 -0.03203 24 1PX -0.14257 0.26388 -0.32721 0.04213 0.09634 25 1PY 0.09256 0.10468 -0.49137 0.04710 -0.00336 26 1PZ 0.33105 -0.32842 -0.13252 0.06818 -0.07998 27 12 H 1S -0.31203 0.40932 -0.21458 0.00083 0.13550 28 13 H 1S -0.01967 -0.21003 0.56961 -0.05812 -0.02021 29 14 H 1S 0.33013 -0.23384 -0.37347 0.09494 -0.03036 26 27 28 29 V V V V Eigenvalues -- 0.23622 0.25260 0.25594 0.25981 1 1 C 1S -0.26910 0.08335 -0.05749 -0.10501 2 1PX 0.00056 0.13594 0.04105 -0.12377 3 1PY -0.05452 -0.04909 -0.06431 0.04154 4 1PZ -0.48589 0.00460 0.21369 0.12090 5 2 C 1S -0.12464 0.04915 -0.01887 -0.08379 6 1PX 0.00361 -0.14844 0.08369 0.18958 7 1PY 0.06560 -0.09712 -0.01065 -0.16553 8 1PZ 0.02251 -0.05091 0.02994 0.15583 9 3 H 1S 0.60719 -0.06102 -0.12196 -0.01476 10 4 H 1S 0.10032 0.03025 -0.05167 -0.16636 11 5 N 1S -0.04678 0.00601 -0.01248 -0.02885 12 1PX 0.15127 -0.08331 -0.00593 0.06833 13 1PY 0.03971 -0.24892 0.21612 0.45416 14 1PZ 0.05683 -0.18046 0.07852 0.21064 15 6 H 1S 0.09772 -0.28750 0.22215 0.47383 16 7 C 1S 0.04089 0.48073 -0.17160 0.37982 17 1PX 0.02108 0.08119 -0.02951 -0.06634 18 1PY -0.01409 0.15818 -0.07758 0.07969 19 1PZ -0.00454 -0.01905 0.03219 -0.05848 20 8 H 1S -0.02446 -0.32813 0.10824 -0.19603 21 9 H 1S -0.04544 -0.32713 0.12307 -0.17964 22 10 H 1S -0.00635 -0.30488 0.14718 -0.31311 23 11 C 1S 0.14221 0.27290 0.56019 -0.08631 24 1PX -0.09607 -0.08208 -0.07136 0.05664 25 1PY 0.11411 0.02834 0.07903 -0.04025 26 1PZ 0.26706 -0.03939 -0.13154 -0.02472 27 12 H 1S -0.29810 -0.18319 -0.29255 0.08724 28 13 H 1S -0.14890 -0.14187 -0.36258 0.07406 29 14 H 1S 0.14183 -0.19725 -0.41411 0.03117 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10265 2 1PX -0.10258 0.88512 3 1PY -0.05229 0.12216 1.16617 4 1PZ 0.11813 0.09411 -0.00494 0.98213 5 2 C 1S 0.01563 0.11370 0.08469 -0.00935 1.10068 6 1PX -0.04476 -0.32626 -0.31308 0.00174 0.08647 7 1PY 0.02358 0.16430 0.14090 -0.01978 -0.01289 8 1PZ 0.04089 0.46729 0.41381 -0.05475 0.07320 9 3 H 1S 0.61376 0.11233 -0.03820 0.75369 -0.00710 10 4 H 1S 0.02433 0.02942 -0.00204 -0.02956 0.58640 11 5 N 1S 0.21597 0.27300 -0.16272 -0.27435 0.18654 12 1PX 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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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94719 7 1PY 0.00000 1.01212 8 1PZ 0.00000 0.00000 1.12159 9 3 H 1S 0.00000 0.00000 0.00000 0.86213 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86652 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.47890 12 1PX 0.00000 1.10135 13 1PY 0.00000 0.00000 1.26271 14 1PZ 0.00000 0.00000 0.00000 1.38744 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.75539 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX 0.00000 1.15229 18 1PY 0.00000 0.00000 1.04899 19 1PZ 0.00000 0.00000 0.00000 1.15891 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85008 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85100 22 10 H 1S 0.00000 0.84064 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09411 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12379 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15697 27 12 H 1S 0.00000 0.84764 28 13 H 1S 0.00000 0.00000 0.84606 29 14 H 1S 0.00000 0.00000 0.00000 0.84315 Gross orbital populations: 1 1 1 C 1S 1.10265 2 1PX 0.88512 3 1PY 1.16617 4 1PZ 0.98213 5 2 C 1S 1.10068 6 1PX 0.94719 7 1PY 1.01212 8 1PZ 1.12159 9 3 H 1S 0.86213 10 4 H 1S 0.86652 11 5 N 1S 1.47890 12 1PX 1.10135 13 1PY 1.26271 14 1PZ 1.38744 15 6 H 1S 0.75539 16 7 C 1S 1.07717 17 1PX 1.15229 18 1PY 1.04899 19 1PZ 1.15891 20 8 H 1S 0.85008 21 9 H 1S 0.85100 22 10 H 1S 0.84064 23 11 C 1S 1.07709 24 1PX 1.09411 25 1PY 1.12379 26 1PZ 1.15697 27 12 H 1S 0.84764 28 13 H 1S 0.84606 29 14 H 1S 0.84315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181583 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862130 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866521 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.230403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.755386 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.437365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847642 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846062 0.000000 14 H 0.000000 0.843154 Mulliken charges: 1 1 C -0.136069 2 C -0.181583 3 H 0.137870 4 H 0.133479 5 N -0.230403 6 H 0.244614 7 C -0.437365 8 H 0.149917 9 H 0.149000 10 H 0.159357 11 C -0.451959 12 H 0.152358 13 H 0.153938 14 H 0.156846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001801 2 C -0.048105 5 N 0.014211 7 C 0.020909 11 C 0.011184 APT charges: 1 1 C 0.025899 2 C -0.085729 3 H 0.072980 4 H 0.189120 5 N -0.250745 6 H 0.223029 7 C -0.587819 8 H 0.159371 9 H 0.176399 10 H 0.144409 11 C -0.591668 12 H 0.190854 13 H 0.158102 14 H 0.175798 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098879 2 C 0.103390 5 N -0.027716 7 C -0.107640 11 C -0.066914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0093 Y= -0.2667 Z= 0.1077 Tot= 0.2877 N-N= 1.174579575742D+02 E-N=-1.974308827591D+02 KE=-1.849766710313D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181876 -1.035749 2 O -0.954971 -0.979527 3 O -0.946360 -0.950868 4 O -0.764808 -0.750464 5 O -0.748033 -0.747476 6 O -0.644184 -0.625110 7 O -0.580758 -0.551617 8 O -0.534652 -0.504426 9 O -0.511656 -0.513905 10 O -0.499977 -0.497375 11 O -0.481452 -0.468002 12 O -0.474050 -0.480147 13 O -0.455630 -0.469077 14 O -0.348690 -0.359230 15 O -0.281468 -0.315861 16 V 0.016147 -0.260193 17 V 0.114728 -0.222662 18 V 0.169995 -0.148555 19 V 0.178035 -0.155376 20 V 0.193823 -0.166115 21 V 0.214737 -0.232352 22 V 0.215925 -0.224316 23 V 0.218961 -0.218644 24 V 0.220339 -0.215731 25 V 0.228945 -0.211369 26 V 0.236216 -0.207901 27 V 0.252603 -0.207476 28 V 0.255941 -0.216291 29 V 0.259808 -0.168796 Total kinetic energy from orbitals=-1.849766710313D+01 Exact polarizability: 88.775 -3.553 30.437 -3.527 4.777 29.065 Approx polarizability: 57.786 -3.297 20.492 -1.823 3.774 19.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -612.3795 -0.8315 -0.3686 -0.1931 1.3254 2.2464 Low frequencies --- 2.5449 69.1256 118.3233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.3168996 7.2324267 32.1053686 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 -- -612.3795 69.1256 118.3233 Red. masses -- 2.4952 1.0364 1.0504 Frc consts -- 0.5513 0.0029 0.0087 IR Inten -- 142.7148 0.1006 0.0871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.05 0.00 -0.01 -0.01 0.01 0.00 0.00 2 6 0.18 -0.12 -0.11 0.00 0.00 0.00 0.01 -0.01 -0.03 3 1 0.24 0.49 -0.05 0.00 -0.04 -0.01 0.03 -0.01 0.00 4 1 0.32 -0.18 -0.42 -0.01 -0.01 -0.01 0.02 -0.01 -0.04 5 7 0.03 0.06 0.19 0.00 0.01 -0.02 -0.01 -0.01 0.00 6 1 -0.10 0.27 -0.35 0.01 0.02 -0.04 -0.02 -0.01 -0.01 7 6 0.00 -0.01 0.04 0.00 0.01 0.03 -0.03 0.00 -0.01 8 1 -0.03 -0.05 0.06 -0.01 -0.01 0.05 -0.59 0.18 -0.03 9 1 0.00 0.08 0.03 0.01 0.02 0.05 0.25 0.06 0.50 10 1 -0.05 -0.02 0.08 0.01 0.02 0.04 0.20 -0.21 -0.45 11 6 -0.09 -0.01 -0.04 0.00 -0.01 0.00 0.02 0.02 0.03 12 1 -0.09 0.02 -0.03 0.19 0.44 0.30 0.02 0.02 0.03 13 1 -0.05 -0.02 -0.01 0.21 -0.11 -0.53 0.04 0.02 0.04 14 1 -0.11 0.02 -0.04 -0.39 -0.36 0.21 0.01 0.04 0.02 4 5 6 A A A Frequencies -- 167.0834 335.3345 407.5014 Red. masses -- 2.5537 2.3682 2.8640 Frc consts -- 0.0420 0.1569 0.2802 IR Inten -- 2.1172 21.8825 8.1218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.16 0.19 0.06 -0.12 -0.14 0.22 2 6 -0.02 0.04 0.05 -0.03 -0.03 -0.15 -0.04 0.08 -0.12 3 1 0.00 0.05 -0.02 0.23 0.31 0.05 -0.13 -0.21 0.19 4 1 -0.14 -0.02 0.15 -0.03 -0.06 -0.17 0.03 -0.01 -0.32 5 7 -0.01 0.12 -0.05 -0.10 -0.06 -0.03 -0.12 0.08 0.04 6 1 -0.01 0.11 -0.05 -0.17 -0.19 0.38 -0.05 0.06 0.03 7 6 0.23 -0.07 -0.02 -0.01 0.01 0.11 0.12 0.05 -0.01 8 1 0.16 0.02 -0.06 -0.07 -0.20 0.26 0.12 -0.03 0.04 9 1 0.32 -0.27 0.15 0.02 0.15 0.17 0.18 -0.05 0.09 10 1 0.42 -0.04 -0.20 0.01 0.15 0.21 0.26 0.18 -0.04 11 6 -0.19 -0.12 0.04 0.01 -0.07 -0.05 0.10 -0.07 -0.08 12 1 -0.15 -0.29 0.10 0.00 -0.23 -0.07 -0.10 0.15 -0.37 13 1 -0.39 -0.06 0.00 -0.26 0.00 -0.18 0.30 -0.13 -0.12 14 1 -0.20 -0.18 0.06 0.10 -0.28 -0.01 0.37 -0.13 -0.15 7 8 9 A A A Frequencies -- 439.8570 541.1028 691.6736 Red. masses -- 1.7801 2.2196 1.2158 Frc consts -- 0.2029 0.3829 0.3427 IR Inten -- 87.1964 76.7440 43.1192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.08 0.07 0.02 -0.08 0.00 -0.07 -0.01 2 6 0.02 0.05 -0.09 -0.10 0.09 -0.05 -0.07 0.03 0.03 3 1 0.05 0.17 -0.08 -0.16 -0.19 -0.05 0.55 0.70 -0.01 4 1 0.01 0.11 0.03 -0.01 0.14 -0.06 -0.15 0.06 0.18 5 7 0.03 -0.11 0.01 -0.05 -0.19 0.13 -0.02 0.00 -0.04 6 1 0.18 -0.38 0.70 -0.07 0.16 -0.77 0.01 0.06 -0.20 7 6 0.09 0.05 0.03 0.07 0.08 0.01 -0.02 0.01 0.01 8 1 0.09 -0.06 0.10 0.12 -0.04 0.07 0.05 0.02 -0.02 9 1 0.12 0.05 0.08 0.12 -0.06 0.10 -0.01 -0.13 0.02 10 1 0.16 0.16 0.05 0.22 0.24 0.02 0.06 0.05 -0.03 11 6 -0.06 0.06 0.03 -0.01 0.01 0.01 0.05 -0.04 0.01 12 1 -0.01 0.10 0.11 0.06 -0.03 0.10 0.05 0.02 0.01 13 1 0.05 0.04 0.14 -0.01 0.02 0.06 0.18 -0.07 0.08 14 1 -0.17 0.20 0.03 -0.10 0.08 0.02 0.02 0.06 -0.01 10 11 12 A A A Frequencies -- 837.2730 979.8261 990.1678 Red. masses -- 1.2117 1.3679 1.4409 Frc consts -- 0.5005 0.7737 0.8323 IR Inten -- 53.8550 27.5532 43.0250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.05 0.05 -0.02 0.02 0.04 -0.01 2 6 0.08 -0.03 -0.09 0.00 0.00 0.03 -0.01 0.02 -0.01 3 1 -0.02 -0.06 0.02 -0.15 0.00 0.00 -0.13 -0.05 0.00 4 1 -0.38 0.18 0.78 -0.06 -0.13 -0.07 0.11 0.16 0.03 5 7 -0.01 0.01 0.02 -0.07 0.02 0.01 0.06 0.07 0.03 6 1 -0.07 0.07 -0.13 -0.18 0.00 0.12 0.04 0.04 0.12 7 6 0.02 0.00 -0.03 0.07 0.01 0.00 -0.12 -0.06 -0.07 8 1 -0.11 -0.16 0.11 -0.08 0.10 -0.03 -0.03 -0.51 0.23 9 1 0.03 0.29 0.00 0.00 0.34 -0.09 0.05 -0.33 0.21 10 1 -0.06 0.02 0.08 -0.17 -0.19 0.05 0.28 0.43 0.01 11 6 -0.01 0.00 0.01 -0.01 -0.12 -0.05 0.00 -0.06 -0.02 12 1 -0.06 0.06 -0.06 0.12 0.12 0.15 0.08 0.04 0.09 13 1 0.04 -0.01 -0.01 0.48 -0.20 0.33 0.23 -0.10 0.16 14 1 0.05 -0.02 -0.01 -0.26 0.41 -0.10 -0.11 0.18 -0.04 13 14 15 A A A Frequencies -- 998.3271 1013.0989 1134.7909 Red. masses -- 1.4214 1.4127 2.0948 Frc consts -- 0.8346 0.8543 1.5894 IR Inten -- 23.3391 22.0424 5.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.03 0.04 -0.01 0.04 0.00 0.10 2 6 0.01 -0.01 -0.04 0.05 -0.03 -0.10 -0.04 0.15 -0.12 3 1 -0.13 0.00 0.01 -0.04 -0.14 -0.02 0.00 0.06 0.09 4 1 -0.10 0.00 0.12 -0.09 0.06 0.20 -0.09 0.07 -0.07 5 7 -0.04 0.05 0.04 0.00 0.00 0.00 0.05 0.00 0.02 6 1 -0.06 0.03 0.08 -0.06 -0.01 0.07 0.71 -0.02 -0.17 7 6 -0.01 0.01 0.02 -0.07 0.04 0.11 0.00 -0.18 0.07 8 1 0.06 0.11 -0.06 0.29 0.45 -0.25 -0.11 -0.02 -0.01 9 1 -0.02 -0.12 -0.02 -0.12 -0.60 -0.06 -0.08 -0.03 -0.09 10 1 0.02 -0.02 -0.04 0.12 -0.07 -0.20 -0.24 -0.41 0.02 11 6 0.14 0.00 -0.08 -0.03 -0.04 0.01 -0.05 0.03 -0.07 12 1 0.44 -0.51 0.44 -0.07 0.15 -0.07 0.01 0.05 0.04 13 1 -0.33 0.12 0.04 0.21 -0.09 0.07 -0.03 0.03 0.08 14 1 -0.32 0.04 0.06 0.04 0.06 -0.03 -0.21 0.17 -0.03 16 17 18 A A A Frequencies -- 1153.8953 1241.2738 1242.6945 Red. masses -- 3.1871 1.0995 1.0652 Frc consts -- 2.5003 0.9981 0.9692 IR Inten -- 21.6624 7.7630 47.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 0.25 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.06 -0.12 0.06 -0.02 0.01 -0.01 0.00 0.00 0.00 3 1 0.13 0.06 0.21 0.01 0.00 -0.01 0.01 0.00 -0.01 4 1 0.21 0.09 0.08 0.49 0.62 0.07 -0.05 -0.06 0.00 5 7 0.02 -0.07 -0.10 0.01 0.00 -0.02 0.01 0.00 0.00 6 1 -0.13 -0.03 -0.17 -0.38 0.05 0.01 0.02 0.00 -0.01 7 6 -0.01 0.11 -0.03 0.04 -0.04 0.05 0.00 0.00 -0.02 8 1 0.13 0.02 0.00 -0.21 -0.04 0.07 0.06 0.03 -0.04 9 1 0.04 -0.05 0.06 -0.14 -0.02 -0.27 0.07 -0.01 0.12 10 1 0.17 0.23 -0.06 0.03 -0.15 -0.07 -0.07 0.02 0.08 11 6 -0.16 0.10 -0.17 0.01 0.00 -0.01 0.01 -0.05 -0.05 12 1 0.00 0.09 0.06 0.00 0.07 -0.01 0.15 0.62 0.21 13 1 -0.18 0.10 0.06 -0.05 0.02 0.13 -0.43 0.14 0.46 14 1 -0.52 0.44 -0.10 -0.02 -0.09 0.03 0.22 -0.19 -0.03 19 20 21 A A A Frequencies -- 1245.8008 1248.8544 1250.2216 Red. masses -- 1.0569 1.0551 1.0568 Frc consts -- 0.9665 0.9695 0.9732 IR Inten -- 32.7172 18.1216 24.6396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 3 1 -0.08 0.05 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 4 1 -0.08 -0.11 -0.01 0.11 0.14 0.00 -0.17 -0.23 -0.04 5 7 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 6 1 0.03 0.00 0.00 -0.05 0.01 -0.01 0.14 -0.02 -0.01 7 6 0.00 0.01 0.00 -0.06 0.00 0.01 0.00 0.04 0.05 8 1 -0.01 -0.01 0.01 0.67 -0.24 0.04 -0.10 -0.26 0.21 9 1 -0.01 0.00 -0.02 0.13 0.33 0.27 -0.28 0.12 -0.50 10 1 0.03 0.03 -0.02 0.00 -0.37 -0.35 0.40 -0.04 -0.49 11 6 0.04 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.20 -0.07 -0.34 -0.01 -0.02 -0.01 0.04 0.09 0.07 13 1 0.16 0.01 0.50 0.02 0.00 0.01 -0.08 0.02 0.02 14 1 -0.44 -0.51 0.28 -0.01 -0.04 0.02 0.09 0.01 -0.03 22 23 24 A A A Frequencies -- 1294.9392 1327.2755 1337.8941 Red. masses -- 1.0747 1.2539 1.4316 Frc consts -- 1.0618 1.3015 1.5098 IR Inten -- 8.4389 11.7996 80.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 0.06 0.00 -0.03 0.05 -0.01 2 6 0.00 0.04 0.01 -0.01 -0.09 0.02 -0.01 -0.07 0.01 3 1 0.77 -0.56 -0.09 0.20 -0.15 -0.02 -0.01 -0.02 -0.01 4 1 -0.08 -0.07 -0.02 0.25 0.24 0.07 0.16 0.16 0.05 5 7 -0.01 0.01 0.04 -0.07 0.00 -0.01 -0.06 0.01 -0.01 6 1 -0.14 0.02 0.09 0.59 -0.07 -0.09 0.45 -0.05 -0.05 7 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.04 -0.01 8 1 -0.02 -0.05 0.03 0.03 0.16 -0.11 0.00 -0.01 0.01 9 1 -0.01 -0.01 -0.01 0.00 0.19 -0.02 0.01 -0.01 0.00 10 1 0.00 -0.02 -0.01 0.14 0.18 0.03 -0.01 0.00 0.00 11 6 0.00 0.00 -0.04 -0.03 0.02 -0.03 0.12 -0.09 0.06 12 1 -0.03 0.01 -0.07 0.15 -0.17 0.23 -0.22 0.24 -0.37 13 1 -0.04 0.02 0.02 0.28 -0.06 0.15 -0.36 0.07 -0.16 14 1 -0.16 0.06 -0.01 0.21 -0.23 -0.02 -0.40 0.36 0.05 25 26 27 A A A Frequencies -- 1339.0954 1396.3872 1507.3823 Red. masses -- 1.2825 7.2355 6.9287 Frc consts -- 1.3549 8.3125 9.2757 IR Inten -- 78.0930 21.2947 26.8328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.29 -0.26 -0.17 -0.29 0.24 0.13 2 6 0.00 -0.03 0.01 0.32 0.17 0.10 0.37 0.26 0.12 3 1 0.05 -0.03 0.00 -0.15 0.09 -0.09 -0.05 0.09 0.07 4 1 0.02 0.02 0.02 0.25 0.14 0.05 0.03 -0.24 -0.06 5 7 -0.02 0.00 0.00 -0.42 0.08 0.06 -0.09 -0.24 -0.23 6 1 0.15 -0.02 -0.02 0.28 -0.07 0.17 -0.16 -0.13 -0.47 7 6 0.05 0.14 -0.03 -0.06 -0.08 0.01 -0.06 -0.08 0.01 8 1 -0.12 -0.38 0.30 -0.09 -0.15 0.11 -0.07 -0.13 0.10 9 1 0.05 -0.52 0.05 -0.02 -0.26 0.01 -0.01 -0.23 0.00 10 1 -0.42 -0.44 -0.01 0.05 0.07 0.03 0.06 0.07 0.02 11 6 -0.02 0.01 -0.01 -0.07 0.08 -0.02 0.08 -0.07 0.02 12 1 0.06 -0.08 0.09 -0.08 0.15 -0.11 0.07 -0.12 0.10 13 1 0.12 -0.03 0.04 -0.19 0.07 -0.03 0.11 -0.04 0.07 14 1 0.09 -0.09 -0.01 0.10 -0.14 0.00 -0.06 0.02 0.02 28 29 30 A A A Frequencies -- 2684.4291 2686.7554 2691.2871 Red. masses -- 1.0843 1.0850 1.0835 Frc consts -- 4.6035 4.6144 4.6236 IR Inten -- 52.1669 32.7923 24.8150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 4 1 0.02 -0.02 0.02 -0.07 0.06 -0.05 0.12 -0.11 0.09 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.06 0.03 0.05 0.04 0.00 0.07 8 1 0.01 0.00 0.00 -0.10 -0.25 -0.39 -0.07 -0.36 -0.53 9 1 -0.10 0.00 0.06 0.71 0.01 -0.38 -0.04 0.00 0.07 10 1 -0.07 0.06 -0.07 0.16 -0.15 0.20 -0.44 0.39 -0.39 11 6 0.05 0.07 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.29 0.03 0.22 -0.02 0.00 0.02 -0.07 0.00 0.04 13 1 -0.22 -0.79 0.06 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 -0.09 -0.07 -0.37 -0.02 -0.02 -0.08 0.05 0.04 0.14 31 32 33 A A A Frequencies -- 2694.3553 2728.9134 2739.2882 Red. masses -- 1.0836 1.0671 1.0694 Frc consts -- 4.6349 4.6822 4.7277 IR Inten -- 38.9210 217.5614 56.5463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 2 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.04 0.03 -0.03 3 1 0.01 -0.01 0.22 0.05 -0.03 0.73 0.05 -0.02 0.62 4 1 0.01 -0.01 0.00 -0.39 0.37 -0.29 0.48 -0.45 0.35 5 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 7 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 -0.01 -0.06 -0.08 -0.01 -0.06 -0.09 0.01 0.06 0.09 9 1 -0.05 0.00 0.03 -0.12 0.00 0.07 0.10 0.00 -0.06 10 1 -0.08 0.08 -0.08 -0.03 0.04 -0.03 0.03 -0.03 0.03 11 6 -0.03 0.01 0.07 0.01 0.00 -0.02 0.00 0.00 -0.01 12 1 0.58 0.01 -0.36 -0.17 0.00 0.11 -0.11 0.00 0.07 13 1 0.00 0.04 0.04 0.03 0.07 -0.01 0.02 0.04 -0.01 14 1 -0.21 -0.18 -0.60 0.02 0.01 0.05 0.02 0.01 0.04 34 35 36 A A A Frequencies -- 2782.2576 2783.3466 2798.7556 Red. masses -- 1.0322 1.0314 1.0700 Frc consts -- 4.7079 4.7077 4.9382 IR Inten -- 31.1619 38.4123 99.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 -0.11 -0.01 0.00 -0.06 0.00 0.00 0.05 4 1 0.07 -0.06 0.05 -0.05 0.05 -0.04 -0.02 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 6 1 0.01 0.08 0.03 0.01 0.08 0.03 0.14 0.92 0.34 7 6 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 8 1 -0.05 -0.20 -0.32 0.05 0.22 0.36 0.00 -0.01 -0.01 9 1 -0.32 0.01 0.17 0.35 -0.02 -0.19 -0.01 0.00 0.01 10 1 0.26 -0.21 0.23 -0.28 0.23 -0.26 0.00 0.00 0.00 11 6 0.02 -0.02 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 12 1 -0.34 -0.01 0.24 -0.31 -0.01 0.22 0.06 0.00 -0.04 13 1 0.12 0.37 -0.02 0.11 0.34 -0.02 -0.02 -0.06 0.00 14 1 -0.12 -0.13 -0.41 -0.11 -0.11 -0.37 0.02 0.02 0.07 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.73332 510.72463 624.27013 X 0.99998 -0.00145 0.00593 Y 0.00156 0.99983 -0.01838 Z -0.00590 0.01839 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43149 0.16959 0.13874 Rotational constants (GHZ): 8.99074 3.53369 2.89096 1 imaginary frequencies ignored. Zero-point vibrational energy 292478.5 (Joules/Mol) 69.90404 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.46 170.24 240.40 482.47 586.30 (Kelvin) 632.86 778.53 995.16 1204.65 1409.75 1424.63 1436.37 1457.62 1632.71 1660.20 1785.91 1787.96 1792.43 1796.82 1798.79 1863.13 1909.65 1924.93 1926.66 2009.09 2168.78 3862.29 3865.64 3872.16 3876.57 3926.29 3941.22 4003.04 4004.61 4026.78 Zero-point correction= 0.111399 (Hartree/Particle) Thermal correction to Energy= 0.117989 Thermal correction to Enthalpy= 0.118933 Thermal correction to Gibbs Free Energy= 0.081408 Sum of electronic and zero-point Energies= 0.196515 Sum of electronic and thermal Energies= 0.203104 Sum of electronic and thermal Enthalpies= 0.204048 Sum of electronic and thermal Free Energies= 0.166524 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.039 22.420 78.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.662 Vibrational 72.262 16.459 14.614 Vibration 1 0.598 1.969 4.178 Vibration 2 0.608 1.934 3.128 Vibration 3 0.624 1.883 2.468 Vibration 4 0.716 1.605 1.234 Vibration 5 0.772 1.454 0.935 Vibration 6 0.800 1.383 0.827 Vibration 7 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.358788D-37 -37.445163 -86.220673 Total V=0 0.623438D+14 13.794793 31.763686 Vib (Bot) 0.168223D-49 -49.774115 -114.609136 Vib (Bot) 1 0.298395D+01 0.474791 1.093248 Vib (Bot) 2 0.172778D+01 0.237488 0.546836 Vib (Bot) 3 0.120728D+01 0.081808 0.188369 Vib (Bot) 4 0.555356D+00 -0.255429 -0.588146 Vib (Bot) 5 0.434974D+00 -0.361537 -0.832470 Vib (Bot) 6 0.393061D+00 -0.405540 -0.933789 Vib (Bot) 7 0.292495D+00 -0.533882 -1.229309 Vib (V=0) 0.292308D+02 1.465841 3.375223 Vib (V=0) 1 0.352555D+01 0.547227 1.260036 Vib (V=0) 2 0.229867D+01 0.361477 0.832331 Vib (V=0) 3 0.180672D+01 0.256891 0.591514 Vib (V=0) 4 0.124728D+01 0.095962 0.220961 Vib (V=0) 5 0.116272D+01 0.065476 0.150765 Vib (V=0) 6 0.113600D+01 0.055379 0.127514 Vib (V=0) 7 0.107927D+01 0.033130 0.076284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.905599D+05 4.956936 11.413767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003675 0.000008113 0.000000099 2 6 0.000001321 -0.000000775 0.000012151 3 1 0.000000929 0.000000459 -0.000000326 4 1 -0.000002893 -0.000002048 -0.000000951 5 7 -0.000004892 0.000007102 -0.000005998 6 1 0.000003348 0.000000890 -0.000002285 7 6 -0.000007638 0.000002540 -0.000009471 8 1 -0.000000170 -0.000000657 0.000000564 9 1 -0.000000199 0.000000100 -0.000000380 10 1 -0.000005169 -0.000004256 -0.000001702 11 6 0.000010905 -0.000010233 0.000007066 12 1 0.000000512 -0.000000518 0.000000378 13 1 -0.000000147 -0.000000262 -0.000000120 14 1 0.000000416 -0.000000456 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012151 RMS 0.000004500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031255 RMS 0.000007851 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10074 0.00033 0.00097 0.00688 0.01581 Eigenvalues --- 0.01864 0.03471 0.04519 0.04578 0.04595 Eigenvalues --- 0.04647 0.07158 0.10058 0.10313 0.10855 Eigenvalues --- 0.11128 0.11425 0.11797 0.12492 0.13043 Eigenvalues --- 0.13490 0.16103 0.17185 0.25934 0.25977 Eigenvalues --- 0.26182 0.26191 0.27295 0.27770 0.27913 Eigenvalues --- 0.27983 0.28490 0.41982 0.43199 0.52539 Eigenvalues --- 0.67643 Eigenvectors required to have negative eigenvalues: A7 D2 D13 D4 D11 1 0.58179 0.38194 0.38148 0.30598 0.29183 A9 D1 D3 D14 A8 1 -0.26248 0.20788 0.13192 0.09417 -0.09329 Angle between quadratic step and forces= 78.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029792 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04703 0.00000 0.00000 0.00000 0.00000 2.04702 R2 2.65152 -0.00001 0.00000 -0.00003 -0.00003 2.65148 R3 2.80643 -0.00002 0.00000 -0.00003 -0.00003 2.80640 R4 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R5 2.62596 -0.00001 0.00000 0.00000 0.00000 2.62596 R6 2.81613 -0.00001 0.00000 0.00000 0.00000 2.81613 R7 1.89903 0.00000 0.00000 -0.00002 -0.00002 1.89900 R8 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R9 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R10 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R11 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R12 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R13 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A1 2.14691 0.00000 0.00000 0.00000 0.00000 2.14692 A2 2.05721 0.00000 0.00000 0.00002 0.00002 2.05723 A3 2.07886 -0.00001 0.00000 -0.00003 -0.00003 2.07883 A4 2.12134 0.00001 0.00000 0.00003 0.00003 2.12137 A5 2.02908 0.00002 0.00000 0.00011 0.00011 2.02919 A6 2.10473 -0.00003 0.00000 -0.00014 -0.00014 2.10459 A7 1.62026 -0.00002 0.00000 -0.00001 -0.00001 1.62025 A8 2.18259 0.00001 0.00000 0.00015 0.00015 2.18273 A9 2.19393 0.00001 0.00000 0.00012 0.00012 2.19404 A10 1.93996 0.00000 0.00000 0.00000 0.00000 1.93997 A11 1.92972 0.00000 0.00000 0.00001 0.00001 1.92973 A12 1.96858 -0.00001 0.00000 -0.00005 -0.00005 1.96853 A13 1.87764 0.00000 0.00000 0.00000 0.00000 1.87765 A14 1.87344 0.00000 0.00000 0.00002 0.00002 1.87346 A15 1.87048 0.00000 0.00000 0.00001 0.00001 1.87050 A16 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A17 1.93780 0.00000 0.00000 0.00001 0.00001 1.93781 A18 1.96086 0.00000 0.00000 0.00001 0.00001 1.96087 A19 1.87395 0.00000 0.00000 -0.00001 -0.00001 1.87394 A20 1.87991 0.00000 0.00000 -0.00001 -0.00001 1.87990 A21 1.86580 0.00000 0.00000 0.00000 0.00000 1.86580 D1 -0.89000 0.00000 0.00000 -0.00007 -0.00007 -0.89007 D2 1.52658 0.00000 0.00000 0.00022 0.00022 1.52679 D3 2.22922 0.00000 0.00000 -0.00008 -0.00008 2.22913 D4 -1.63740 0.00000 0.00000 0.00020 0.00020 -1.63719 D5 -0.64061 0.00000 0.00000 -0.00032 -0.00032 -0.64093 D6 1.44512 0.00000 0.00000 -0.00032 -0.00032 1.44480 D7 -2.74963 0.00000 0.00000 -0.00031 -0.00031 -2.74994 D8 2.52221 0.00000 0.00000 -0.00030 -0.00030 2.52191 D9 -1.67524 0.00000 0.00000 -0.00031 -0.00031 -1.67555 D10 0.41319 0.00000 0.00000 -0.00030 -0.00030 0.41289 D11 2.03006 0.00000 0.00000 0.00011 0.00011 2.03017 D12 -0.37933 0.00000 0.00000 -0.00019 -0.00019 -0.37952 D13 -1.37312 0.00001 0.00000 0.00013 0.00013 -1.37299 D14 2.50068 0.00000 0.00000 -0.00018 -0.00018 2.50050 D15 -1.17769 0.00000 0.00000 0.00037 0.00037 -1.17732 D16 0.90643 0.00000 0.00000 0.00039 0.00039 0.90681 D17 3.00043 0.00000 0.00000 0.00038 0.00038 3.00081 D18 2.21220 0.00000 0.00000 0.00037 0.00037 2.21257 D19 -1.98686 0.00000 0.00000 0.00038 0.00038 -1.98648 D20 0.10714 0.00000 0.00000 0.00037 0.00037 0.10751 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-7.680629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0832 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4851 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3896 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4902 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0985 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0991 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1005 -DE/DX = 0.0 ! ! R13 R(11,14) 1.099 -DE/DX = 0.0 ! ! A1 A(3,1,5) 123.009 -DE/DX = 0.0 ! ! A2 A(3,1,11) 117.8693 -DE/DX = 0.0 ! ! A3 A(5,1,11) 119.1098 -DE/DX = 0.0 ! ! A4 A(4,2,5) 121.544 -DE/DX = 0.0 ! ! A5 A(4,2,7) 116.2578 -DE/DX = 0.0 ! ! A6 A(5,2,7) 120.5924 -DE/DX = 0.0 ! ! A7 A(1,5,2) 92.834 -DE/DX = 0.0 ! ! A8 A(1,5,6) 125.0531 -DE/DX = 0.0 ! ! A9 A(2,5,6) 125.7028 -DE/DX = 0.0 ! ! A10 A(2,7,8) 111.1518 -DE/DX = 0.0 ! ! A11 A(2,7,9) 110.5648 -DE/DX = 0.0 ! ! A12 A(2,7,10) 112.7913 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.581 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.3401 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.1708 -DE/DX = 0.0 ! ! A16 A(1,11,12) 111.2326 -DE/DX = 0.0 ! ! A17 A(1,11,13) 111.0277 -DE/DX = 0.0 ! ! A18 A(1,11,14) 112.349 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.3694 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.7111 -DE/DX = 0.0 ! ! A21 A(13,11,14) 106.9022 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -50.9931 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 87.4664 -DE/DX = 0.0 ! ! D3 D(11,1,5,2) 127.7247 -DE/DX = 0.0 ! ! D4 D(11,1,5,6) -93.8159 -DE/DX = 0.0 ! ! D5 D(3,1,11,12) -36.7042 -DE/DX = 0.0 ! ! D6 D(3,1,11,13) 82.7995 -DE/DX = 0.0 ! ! D7 D(3,1,11,14) -157.5423 -DE/DX = 0.0 ! ! D8 D(5,1,11,12) 144.5122 -DE/DX = 0.0 ! ! D9 D(5,1,11,13) -95.9842 -DE/DX = 0.0 ! ! D10 D(5,1,11,14) 23.674 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 116.314 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -21.7338 -DE/DX = 0.0 ! ! D13 D(7,2,5,1) -78.6739 -DE/DX = 0.0 ! ! D14 D(7,2,5,6) 143.2783 -DE/DX = 0.0 ! ! D15 D(4,2,7,8) -67.4769 -DE/DX = 0.0 ! ! D16 D(4,2,7,9) 51.9344 -DE/DX = 0.0 ! ! D17 D(4,2,7,10) 171.912 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 126.75 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -113.8388 -DE/DX = 0.0 ! ! D20 D(5,2,7,10) 6.1388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.8982739252,0.1285792843,-0.1006350202|C,0.88 5141932,-0.5337127234,0.5873606582|H,-1.3554086192,0.0253991899,0.8759 862584|H,1.1070704865,-1.3568502903,1.2594015113|N,0.1227904951,-0.717 1597181,-0.5598777016|H,-0.0214465548,-1.5910390948,-1.0346393699|C,1. 6967838612,0.7028401467,0.7689290607|H,1.4680267973,1.1900747602,1.726 4773404|H,2.7702234915,0.4642399275,0.7657487443|H,1.5267943896,1.4440 293762,-0.0245992732|C,-1.3645755252,1.2372732547,-0.9717746114|H,-2.4 44730407,1.4025096262,-0.8613693592|H,-0.8599101833,2.1807028962,-0.71 4370147|H,-1.1624764386,1.0465650746,-2.0351084208||Version=EM64W-G09R 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44,0.00112586,-0.00109145,0.00013751,0.00001112,0.00031398,0.00042923, 0.00002655,-0.00006283,-0.00004079,-0.00005964,-0.00006983,-0.00005045 ,0.00004334,0.00001630,-0.00009848,-0.00006357,0.00003544,0.03257961,- 0.03188139,-0.20463408,0.00805317,-0.00294073,-0.00679837,-0.00070156, -0.00941127,-0.01128055,-0.03718355,0.03129239,0.25537529||-0.00000367 ,-0.00000811,-0.00000010,-0.00000132,0.00000077,-0.00001215,-0.0000009 3,-0.00000046,0.00000033,0.00000289,0.00000205,0.00000095,0.00000489,- 0.00000710,0.00000600,-0.00000335,-0.00000089,0.00000229,0.00000764,-0 .00000254,0.00000947,0.00000017,0.00000066,-0.00000056,0.00000020,-0.0 0000010,0.00000038,0.00000517,0.00000426,0.00000170,-0.00001091,0.0000 1023,-0.00000707,-0.00000051,0.00000052,-0.00000038,0.00000015,0.00000 026,0.00000012,-0.00000042,0.00000046,-0.00000097|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:20:58 2018.