Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14936. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Pro duct\aoz15_extension_product_from_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03969 -0.66502 -0.27565 H -1.83605 -0.89541 -1.33277 H -3.12494 -0.53457 -0.17064 H -1.75751 -1.54952 0.31618 C -1.31139 0.54995 0.16953 H -1.90177 1.40701 0.46229 N 0.02735 0.61802 0.2199 C 0.89772 -0.34375 -0.10907 H 0.42331 1.50377 0.54921 H 0.56483 -1.30599 -0.47598 C 2.36493 -0.12615 0.00549 H 2.63765 0.73903 0.62174 H 2.84903 -1.00454 0.45841 H 2.81854 0.01841 -0.98687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1009 estimate D2E/DX2 ! ! R2 R(1,3) 1.0981 estimate D2E/DX2 ! ! R3 R(1,4) 1.101 estimate D2E/DX2 ! ! R4 R(1,5) 1.4848 estimate D2E/DX2 ! ! R5 R(5,6) 1.0811 estimate D2E/DX2 ! ! R6 R(5,7) 1.3414 estimate D2E/DX2 ! ! R7 R(7,8) 1.3382 estimate D2E/DX2 ! ! R8 R(7,9) 1.0246 estimate D2E/DX2 ! ! R9 R(8,10) 1.0823 estimate D2E/DX2 ! ! R10 R(8,11) 1.4877 estimate D2E/DX2 ! ! R11 R(11,12) 1.0967 estimate D2E/DX2 ! ! R12 R(11,13) 1.1005 estimate D2E/DX2 ! ! R13 R(11,14) 1.1007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4274 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.4948 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.6164 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.2968 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0309 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.7449 estimate D2E/DX2 ! ! A7 A(1,5,6) 117.517 estimate D2E/DX2 ! ! A8 A(1,5,7) 122.8399 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.6432 estimate D2E/DX2 ! ! A10 A(5,7,8) 127.114 estimate D2E/DX2 ! ! A11 A(5,7,9) 116.2078 estimate D2E/DX2 ! ! A12 A(8,7,9) 116.6779 estimate D2E/DX2 ! ! A13 A(7,8,10) 121.4851 estimate D2E/DX2 ! ! A14 A(7,8,11) 121.1582 estimate D2E/DX2 ! ! A15 A(10,8,11) 117.3548 estimate D2E/DX2 ! ! A16 A(8,11,12) 113.8241 estimate D2E/DX2 ! ! A17 A(8,11,13) 110.4136 estimate D2E/DX2 ! ! A18 A(8,11,14) 110.8696 estimate D2E/DX2 ! ! A19 A(12,11,13) 106.8004 estimate D2E/DX2 ! ! A20 A(12,11,14) 107.4895 estimate D2E/DX2 ! ! A21 A(13,11,14) 107.134 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 115.6364 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -64.3835 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -4.1983 estimate D2E/DX2 ! ! D4 D(3,1,5,7) 175.7818 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -123.9536 estimate D2E/DX2 ! ! D6 D(4,1,5,7) 56.0265 estimate D2E/DX2 ! ! D7 D(1,5,7,8) 0.2484 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -179.5654 estimate D2E/DX2 ! ! D9 D(6,5,7,8) -179.7719 estimate D2E/DX2 ! ! D10 D(6,5,7,9) 0.4143 estimate D2E/DX2 ! ! D11 D(5,7,8,10) 0.8464 estimate D2E/DX2 ! ! D12 D(5,7,8,11) -179.6633 estimate D2E/DX2 ! ! D13 D(9,7,8,10) -179.3406 estimate D2E/DX2 ! ! D14 D(9,7,8,11) 0.1497 estimate D2E/DX2 ! ! D15 D(7,8,11,12) 16.0286 estimate D2E/DX2 ! ! D16 D(7,8,11,13) 136.1256 estimate D2E/DX2 ! ! D17 D(7,8,11,14) -105.2994 estimate D2E/DX2 ! ! D18 D(10,8,11,12) -164.4608 estimate D2E/DX2 ! ! D19 D(10,8,11,13) -44.3638 estimate D2E/DX2 ! ! D20 D(10,8,11,14) 74.2112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039690 -0.665023 -0.275653 2 1 0 -1.836048 -0.895410 -1.332769 3 1 0 -3.124938 -0.534571 -0.170639 4 1 0 -1.757514 -1.549524 0.316175 5 6 0 -1.311392 0.549947 0.169530 6 1 0 -1.901774 1.407007 0.462294 7 7 0 0.027347 0.618022 0.219899 8 6 0 0.897716 -0.343748 -0.109074 9 1 0 0.423309 1.503773 0.549207 10 1 0 0.564825 -1.305990 -0.475980 11 6 0 2.364926 -0.126151 0.005492 12 1 0 2.637649 0.739029 0.621738 13 1 0 2.849027 -1.004542 0.458414 14 1 0 2.818544 0.018408 -0.986868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100928 0.000000 3 H 1.098093 1.772565 0.000000 4 H 1.101011 1.775683 1.771148 0.000000 5 C 1.484843 2.149703 2.140290 2.151350 0.000000 6 H 2.203836 2.920222 2.380433 2.963653 1.081117 7 N 2.482825 2.858933 3.379037 2.809493 1.341415 8 C 2.959615 3.045526 4.027648 2.947029 2.399264 9 H 3.383849 3.795077 4.154886 3.759377 2.015720 10 H 2.689697 2.582025 3.781887 2.465781 2.716869 11 C 4.446354 4.475588 5.507852 4.372302 3.741568 12 H 4.965297 5.148345 5.954606 4.964706 3.979343 13 H 4.955167 5.016989 6.025350 4.640847 4.450728 14 H 4.957352 4.756042 6.024699 5.009655 4.321592 6 7 8 9 10 6 H 0.000000 7 N 2.098276 0.000000 8 C 3.350933 1.338195 0.000000 9 H 2.328718 1.024590 2.017853 0.000000 10 H 3.784815 2.115408 1.082287 2.994295 0.000000 11 C 4.556750 2.462527 1.487676 2.592712 2.205493 12 H 4.591076 2.643822 2.175743 2.343799 3.111862 13 H 5.327823 3.263661 2.136892 3.490558 2.486271 14 H 5.129296 3.099452 2.142722 3.209827 2.663510 11 12 13 14 11 C 0.000000 12 H 1.096665 0.000000 13 H 1.100483 1.763915 0.000000 14 H 1.100657 1.771900 1.770931 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 2.073208 -0.619953 -0.002983 2 1 0 1.908674 -1.199730 0.918336 3 1 0 3.150486 -0.420961 -0.078363 4 1 0 1.799044 -1.264070 -0.852791 5 6 0 1.296563 0.645577 0.001066 6 1 0 1.852506 1.572797 0.003112 7 7 0 -0.044504 0.676076 0.001854 8 6 0 -0.876029 -0.372414 0.003895 9 1 0 -0.475978 1.605376 -0.002219 10 1 0 -0.504194 -1.388713 0.018778 11 6 0 -2.351770 -0.184473 -0.002943 12 1 0 -2.668256 0.826553 -0.286378 13 1 0 -2.823624 -0.877141 -0.716124 14 1 0 -2.778964 -0.399063 0.988470 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2641202 2.5994457 2.2849349 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.917795118574 -1.171540619210 -0.005637682115 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 H2 Shell 2 S 6 bf 5 - 5 3.606871733696 -2.267161920215 1.735403066594 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 H3 Shell 3 S 6 bf 6 - 6 5.953556563225 -0.795501107538 -0.148085439473 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 7 - 7 3.399701241670 -2.388745213439 -1.611541879460 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 C5 Shell 5 SP 6 bf 8 - 11 2.450149376120 1.219963337274 0.002013872657 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 H6 Shell 6 S 6 bf 12 - 12 3.500729889493 2.972154674066 0.005880617717 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 N7 Shell 7 SP 6 bf 13 - 16 -0.084101285934 1.277597775532 0.003502791633 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 C8 Shell 8 SP 6 bf 17 - 20 -1.655454640626 -0.703760021744 0.007361016123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.899467549760 3.033720539115 -0.004192967020 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 -0.952789218178 -2.624286841322 0.035484371676 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 -4.444200387124 -0.348603822331 -0.005562209644 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 -5.042273359193 1.561959179154 -0.541176296215 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 -5.335876591071 -1.657556356871 -1.353279111454 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 -5.251480510005 -0.754120625609 1.867938114077 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 115.6573330291 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) = 0.236543403939E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0013 ********************************************************************** 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 -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 Alpha occ. eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 Alpha occ. eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 Alpha virt. eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20321 Alpha virt. eigenvalues -- 0.21401 0.21650 0.22168 0.22602 0.23268 Alpha virt. eigenvalues -- 0.24520 0.24641 0.25331 0.26220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 1 1 C 1S 0.09143 -0.33929 0.56131 -0.13996 0.25740 2 1PX -0.05447 0.03543 -0.00293 -0.01896 0.17897 3 1PY 0.03547 -0.06321 0.01984 0.10625 -0.15270 4 1PZ 0.00001 -0.00023 -0.00017 0.00066 -0.00024 5 2 H 1S 0.04056 -0.13964 0.25080 -0.09406 0.14607 6 3 H 1S 0.02320 -0.14492 0.25745 -0.06139 0.20480 7 4 H 1S 0.04284 -0.13889 0.25106 -0.09851 0.13921 8 5 C 1S 0.30633 -0.36914 0.19406 0.31874 -0.28963 9 1PX -0.21124 -0.00364 0.19730 -0.06699 0.14522 10 1PY -0.00749 0.04852 -0.17988 0.21063 0.01906 11 1PZ 0.00003 0.00016 -0.00060 0.00001 -0.00106 12 6 H 1S 0.08844 -0.15057 0.07309 0.22187 -0.08926 13 7 N 1S 0.76864 -0.02218 -0.21574 -0.01546 0.11307 14 1PX 0.01139 -0.29765 0.02154 0.32693 -0.38829 15 1PY -0.03270 -0.06116 -0.13923 0.37440 0.40028 16 1PZ -0.00031 -0.00004 -0.00007 -0.00146 -0.00280 17 8 C 1S 0.31289 0.35541 0.18819 -0.35109 -0.24065 18 1PX 0.12863 -0.17009 -0.12132 -0.24420 -0.11245 19 1PY 0.16978 0.05737 -0.08444 -0.06949 0.24616 20 1PZ -0.00038 -0.00047 -0.00018 -0.00135 -0.00304 21 9 H 1S 0.27504 0.03578 -0.13514 0.12300 0.37538 22 10 H 1S 0.09187 0.10527 0.12061 -0.17232 -0.25516 23 11 C 1S 0.09496 0.50059 0.37076 0.34559 -0.00964 24 1PX 0.06272 0.07362 0.01187 -0.18163 -0.03560 25 1PY 0.02007 0.00206 -0.02545 0.00800 0.11480 26 1PZ -0.00021 -0.00017 0.00018 -0.00187 -0.00360 27 12 H 1S 0.05051 0.22211 0.15507 0.19555 0.07145 28 13 H 1S 0.02743 0.21085 0.17490 0.19675 -0.03982 29 14 H 1S 0.03216 0.21212 0.16933 0.19362 -0.01479 6 7 8 9 10 O O O O O Eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 1 1 C 1S -0.06076 -0.05272 0.00117 -0.00035 -0.02068 2 1PX 0.10599 -0.03474 0.00512 0.02010 0.44004 3 1PY 0.23804 0.31357 0.00030 0.00586 0.08708 4 1PZ -0.00004 0.00192 0.35172 -0.51421 0.01345 5 2 H 1S -0.11366 -0.13437 0.20444 -0.31326 -0.08163 6 3 H 1S 0.06885 -0.01062 -0.01245 0.04035 0.31782 7 4 H 1S -0.12824 -0.14772 -0.19018 0.27798 -0.13162 8 5 C 1S 0.21730 0.17167 -0.00092 -0.00350 -0.08465 9 1PX 0.40341 0.27351 0.00077 0.00114 0.07830 10 1PY 0.27972 -0.07973 -0.00001 0.00658 0.17718 11 1PZ 0.00069 -0.00102 0.34412 -0.23273 0.00919 12 6 H 1S 0.39301 0.14134 -0.00004 0.00227 0.08943 13 7 N 1S -0.12627 -0.01294 0.00351 0.00655 0.09795 14 1PX -0.24840 -0.20046 -0.00186 -0.00310 -0.09059 15 1PY 0.18803 -0.35390 -0.00119 -0.00712 -0.11886 16 1PZ 0.00139 -0.00211 0.50353 -0.08187 0.00501 17 8 C 1S 0.27707 -0.11746 -0.00355 -0.00582 -0.05845 18 1PX -0.16734 0.15053 -0.00194 0.00608 0.34711 19 1PY -0.08921 0.46845 0.00956 0.00996 -0.05830 20 1PZ 0.00236 -0.00494 0.37394 0.13118 -0.00510 21 9 H 1S 0.16461 -0.17756 -0.00265 -0.00534 -0.03736 22 10 H 1S 0.15323 -0.31321 -0.00632 -0.00788 0.07109 23 11 C 1S -0.11001 0.04139 0.00275 0.00278 -0.01611 24 1PX 0.32798 -0.13096 -0.00375 -0.01354 -0.41845 25 1PY -0.06815 0.31195 -0.00397 -0.01826 -0.36769 26 1PZ 0.00312 -0.00569 0.42071 0.53326 -0.03001 27 12 H 1S -0.15065 0.23329 -0.07831 -0.11131 -0.16857 28 13 H 1S -0.11480 -0.07231 -0.18281 -0.23590 0.30675 29 14 H 1S -0.12299 0.00836 0.26380 0.35593 0.14386 11 12 13 14 15 O O O O O Eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 1 1 C 1S -0.03085 -0.02194 0.00618 0.02967 -0.00035 2 1PX 0.44626 -0.27044 0.03312 0.19932 0.00060 3 1PY -0.26637 -0.15070 0.07412 0.46909 0.00180 4 1PZ -0.00687 -0.03512 -0.41647 0.05259 -0.10220 5 2 H 1S 0.03569 0.06632 -0.30183 -0.16249 -0.11781 6 3 H 1S 0.27601 -0.23072 0.06133 0.23194 0.00937 7 4 H 1S 0.02300 0.13963 0.21184 -0.26423 0.10842 8 5 C 1S -0.06100 -0.00225 -0.00274 -0.03718 -0.00104 9 1PX -0.21562 0.19810 -0.01663 -0.03545 0.00204 10 1PY 0.40342 0.12385 -0.06778 -0.39957 -0.00207 11 1PZ 0.00405 0.01472 0.24033 -0.03310 0.68440 12 6 H 1S 0.13711 0.15824 -0.05318 -0.30644 -0.00021 13 7 N 1S -0.02174 -0.06109 0.00546 0.01628 0.00044 14 1PX 0.20729 -0.17752 0.02206 0.08657 0.00015 15 1PY -0.11482 0.10518 0.01852 0.17969 0.00184 16 1PZ 0.00906 0.04389 0.58954 -0.07466 0.00012 17 8 C 1S 0.08590 0.00928 -0.00165 0.00973 0.00080 18 1PX 0.00393 0.40904 -0.02951 0.03349 0.00443 19 1PY -0.02094 -0.28809 -0.01357 -0.29514 -0.00700 20 1PZ 0.00610 0.03218 0.27314 -0.02637 -0.67703 21 9 H 1S -0.17246 0.16485 0.00972 0.15222 0.00209 22 10 H 1S 0.05287 0.32528 0.00205 0.20819 0.00016 23 11 C 1S 0.01025 -0.06236 0.00135 -0.02175 0.00062 24 1PX 0.10922 -0.38660 0.02686 -0.03147 -0.00091 25 1PY 0.42008 0.28640 0.00926 0.25786 0.00436 26 1PZ -0.00207 -0.00874 -0.32270 0.04711 0.11057 27 12 H 1S 0.27449 0.27353 0.06949 0.18674 -0.03370 28 13 H 1S -0.22447 -0.03853 0.15293 -0.15166 -0.09015 29 14 H 1S -0.08818 0.03252 -0.23954 -0.00764 0.12439 16 17 18 19 20 V V V V V Eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20321 1 1 C 1S 0.00040 0.01854 -0.11314 0.15748 0.06650 2 1PX -0.00019 -0.00193 0.16895 -0.23293 -0.21258 3 1PY 0.00142 0.01247 -0.26777 0.42675 0.17367 4 1PZ 0.02185 -0.00003 0.00024 0.00250 -0.00450 5 2 H 1S 0.08095 0.01370 -0.03721 0.07825 0.01151 6 3 H 1S -0.00693 -0.08541 -0.05028 0.02685 0.13965 7 4 H 1S -0.07409 0.02271 -0.03470 0.08481 -0.00876 8 5 C 1S -0.00128 -0.23095 0.00630 -0.24193 -0.16868 9 1PX 0.00149 0.41700 0.27097 -0.08357 -0.21787 10 1PY 0.00172 0.00756 -0.25201 0.41254 0.12366 11 1PZ -0.54035 0.00068 -0.00162 0.00175 -0.00049 12 6 H 1S -0.00077 0.04606 0.09656 -0.14374 0.15789 13 7 N 1S 0.00182 0.56191 -0.00382 -0.01313 -0.00686 14 1PX -0.00017 0.00653 0.17976 0.07836 -0.11142 15 1PY 0.00299 0.00272 -0.20729 0.19364 -0.25613 16 1PZ 0.61881 -0.00245 0.00092 -0.00241 0.00399 17 8 C 1S 0.00128 -0.23319 -0.25342 -0.10237 -0.03237 18 1PX 0.00384 -0.23351 0.38699 0.43632 -0.07844 19 1PY -0.00632 -0.31936 -0.16974 0.08600 -0.23838 20 1PZ -0.54808 0.00288 0.00329 0.00382 -0.00615 21 9 H 1S -0.00102 -0.47278 0.32703 -0.15940 0.17054 22 10 H 1S -0.00116 0.02711 -0.13285 0.01748 -0.21816 23 11 C 1S 0.00125 0.04205 0.16733 0.12257 -0.04767 24 1PX -0.00007 0.03969 0.49690 0.39127 -0.02495 25 1PY 0.00372 0.00191 -0.07586 0.03004 -0.47139 26 1PZ 0.01175 -0.00351 0.00445 -0.00838 0.05027 27 12 H 1S -0.02497 0.04564 0.08409 -0.02186 0.49257 28 13 H 1S -0.06189 -0.06783 0.04657 0.11500 -0.28001 29 14 H 1S 0.08625 -0.03310 0.05399 0.08849 -0.12991 21 22 23 24 25 V V V V V Eigenvalues -- 0.21401 0.21650 0.22168 0.22602 0.23268 1 1 C 1S 0.00858 -0.00327 0.04628 -0.00129 0.07618 2 1PX -0.37722 -0.01377 0.05588 0.01104 -0.36299 3 1PY -0.12694 -0.01206 0.30828 0.01465 -0.23357 4 1PZ 0.00458 -0.00634 -0.01432 0.65005 0.01529 5 2 H 1S -0.16045 0.00022 0.15432 -0.54330 -0.22584 6 3 H 1S 0.42113 0.01910 -0.17102 0.03133 0.32975 7 4 H 1S -0.20367 -0.01821 0.15734 0.52103 -0.24769 8 5 C 1S -0.11621 0.00277 -0.30849 -0.00833 -0.18405 9 1PX -0.28516 -0.01074 0.04158 -0.00615 0.35087 10 1PY -0.12965 -0.01007 0.12052 0.00034 0.07518 11 1PZ 0.00070 -0.01510 0.00211 -0.08728 -0.00216 12 6 H 1S 0.36717 0.01284 0.12246 0.00838 -0.08933 13 7 N 1S 0.02573 0.00442 0.01661 -0.00063 0.01987 14 1PX -0.24913 -0.01605 0.22813 0.00083 0.43427 15 1PY -0.10831 0.00460 -0.35916 -0.01337 0.11893 16 1PZ -0.00240 0.02839 -0.00087 0.02845 0.00037 17 8 C 1S -0.23842 -0.02827 0.09301 -0.01041 0.34269 18 1PX -0.06054 -0.00174 -0.17474 -0.00984 0.06930 19 1PY -0.13349 0.00909 -0.19221 0.00315 0.09766 20 1PZ 0.00661 -0.08673 0.00348 -0.00848 -0.00102 21 9 H 1S -0.01926 -0.01819 0.38138 0.01118 0.06030 22 10 H 1S 0.10285 0.03382 -0.21142 0.00986 -0.20764 23 11 C 1S 0.05940 0.00481 0.05549 0.00347 0.01354 24 1PX 0.10610 0.01699 -0.16023 -0.00323 -0.15827 25 1PY 0.26477 0.05531 0.30406 -0.00092 -0.01666 26 1PZ -0.05239 0.64286 -0.00279 0.00741 0.01050 27 12 H 1S -0.26695 0.11111 -0.34202 -0.00094 -0.02262 28 13 H 1S 0.13533 0.46987 0.09258 -0.00002 -0.06050 29 14 H 1S 0.09733 -0.58100 -0.02974 -0.00945 -0.06700 26 27 28 29 V V V V Eigenvalues -- 0.24520 0.24641 0.25331 0.26220 1 1 C 1S 0.08549 -0.19734 0.28106 0.53918 2 1PX 0.10580 -0.10538 0.12096 0.03664 3 1PY 0.08882 0.01163 -0.07941 -0.11577 4 1PZ -0.01001 -0.00651 0.00475 -0.00299 5 2 H 1S -0.00074 0.10554 -0.17613 -0.34478 6 3 H 1S -0.17059 0.20792 -0.24199 -0.30674 7 4 H 1S -0.00423 0.08440 -0.16062 -0.35277 8 5 C 1S -0.38536 0.13441 0.09010 -0.01035 9 1PX -0.07469 0.11769 -0.17981 0.00825 10 1PY -0.29817 0.15346 -0.01864 0.25137 11 1PZ 0.00019 0.00103 -0.00002 0.00076 12 6 H 1S 0.52354 -0.26436 0.03647 -0.15356 13 7 N 1S -0.03250 -0.00215 -0.02186 0.00158 14 1PX 0.24721 -0.01063 -0.21174 0.02569 15 1PY 0.17712 -0.17430 0.15552 -0.23802 16 1PZ 0.00004 0.00015 -0.00114 0.00069 17 8 C 1S -0.01493 -0.27810 0.13983 -0.21566 18 1PX 0.06050 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28 29 26 1PZ 1.16197 27 12 H 1S -0.21998 0.86868 28 13 H 1S -0.55552 0.02689 0.84812 29 14 H 1S 0.77262 0.02036 0.02243 0.85265 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06728 2 1PX 0.00000 1.11248 3 1PY 0.00000 0.00000 1.04412 4 1PZ 0.00000 0.00000 0.00000 1.15250 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85769 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 3 H 1S 0.85648 7 4 H 1S 0.00000 0.85749 8 5 C 1S 0.00000 0.00000 1.08445 9 1PX 0.00000 0.00000 0.00000 0.88019 10 1PY 0.00000 0.00000 0.00000 0.00000 1.07575 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1PZ 1.40031 12 6 H 1S 0.00000 0.83208 13 7 N 1S 0.00000 0.00000 1.36226 14 1PX 0.00000 0.00000 0.00000 1.07882 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11251 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1PZ 1.23084 17 8 C 1S 0.00000 1.08482 18 1PX 0.00000 0.00000 0.94600 19 1PY 0.00000 0.00000 0.00000 1.01287 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38369 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 0.78294 22 10 H 1S 0.00000 0.81512 23 11 C 1S 0.00000 0.00000 1.07031 24 1PX 0.00000 0.00000 0.00000 1.01375 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15379 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 1.16197 27 12 H 1S 0.00000 0.86868 28 13 H 1S 0.00000 0.00000 0.84812 29 14 H 1S 0.00000 0.00000 0.00000 0.85265 Gross orbital populations: 1 1 1 C 1S 1.06728 2 1PX 1.11248 3 1PY 1.04412 4 1PZ 1.15250 5 2 H 1S 0.85769 6 3 H 1S 0.85648 7 4 H 1S 0.85749 8 5 C 1S 1.08445 9 1PX 0.88019 10 1PY 1.07575 11 1PZ 1.40031 12 6 H 1S 0.83208 13 7 N 1S 1.36226 14 1PX 1.07882 15 1PY 1.11251 16 1PZ 1.23084 17 8 C 1S 1.08482 18 1PX 0.94600 19 1PY 1.01287 20 1PZ 1.38369 21 9 H 1S 0.78294 22 10 H 1S 0.81512 23 11 C 1S 1.07031 24 1PX 1.01375 25 1PY 1.15379 26 1PZ 1.16197 27 12 H 1S 0.86868 28 13 H 1S 0.84812 29 14 H 1S 0.85265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857692 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.440702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832084 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 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 N 4.784429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.427391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.782944 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868677 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 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.848119 0.000000 14 H 0.000000 0.852652 Mulliken charges: 1 1 C -0.376392 2 H 0.142308 3 H 0.143521 4 H 0.142506 5 C -0.440702 6 H 0.167916 7 N 0.215571 8 C -0.427391 9 H 0.217056 10 H 0.184877 11 C -0.399821 12 H 0.131323 13 H 0.151881 14 H 0.147348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051943 5 C -0.272786 7 N 0.432627 8 C -0.242514 11 C 0.030731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9015 Y= 1.2367 Z= 0.0019 Tot= 1.5304 N-N= 1.156573330291D+02 E-N=-1.936070630738D+02 KE=-1.856882314662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192988 -1.031223 2 O -0.979094 -0.989949 3 O -0.934416 -0.947601 4 O -0.822683 -0.795679 5 O -0.738659 -0.709263 6 O -0.631069 -0.615622 7 O -0.592980 -0.556631 8 O -0.543414 -0.521553 9 O -0.506170 -0.515044 10 O -0.496557 -0.483580 11 O -0.483403 -0.463958 12 O -0.465329 -0.460053 13 O -0.449811 -0.443809 14 O -0.445240 -0.451699 15 O -0.263925 -0.298746 16 V 0.040298 -0.221966 17 V 0.104969 -0.222979 18 V 0.162631 -0.175791 19 V 0.176056 -0.161175 20 V 0.203207 -0.198832 21 V 0.214013 -0.205904 22 V 0.216504 -0.213899 23 V 0.221680 -0.179822 24 V 0.226016 -0.215506 25 V 0.232677 -0.158952 26 V 0.245204 -0.189955 27 V 0.246411 -0.229244 28 V 0.253311 -0.199192 29 V 0.262203 -0.208586 Total kinetic energy from orbitals=-1.856882314662D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121908 -0.000123718 -0.000124911 2 1 -0.000028957 0.000012312 0.000295623 3 1 0.000335651 -0.000031856 -0.000098845 4 1 -0.000136895 0.000217444 -0.000149259 5 6 -0.000039141 -0.000054184 0.000031349 6 1 -0.000000244 -0.000007185 0.000008406 7 7 -0.000008299 -0.000025994 0.000083320 8 6 0.000041630 -0.000015405 0.000072163 9 1 0.000000616 -0.000003062 0.000005627 10 1 0.000008689 0.000008903 0.000018709 11 6 0.000027535 0.000052137 -0.000095101 12 1 -0.000030123 -0.000061033 -0.000095174 13 1 -0.000013030 0.000069821 -0.000016254 14 1 -0.000035522 -0.000038181 0.000064346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335651 RMS 0.000098230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344962 RMS 0.000092082 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00929 0.00966 0.01581 0.01592 0.02467 Eigenvalues --- 0.02488 0.02509 0.06986 0.07218 0.07305 Eigenvalues --- 0.07388 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33571 0.33580 Eigenvalues --- 0.33610 0.33629 0.33705 0.33894 0.34021 Eigenvalues --- 0.34054 0.35719 0.35860 0.43614 0.56889 Eigenvalues --- 0.57611 RFO step: Lambda=-8.11033834D-06 EMin= 9.28974219D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00637414 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08045 -0.00029 0.00000 -0.00087 -0.00087 2.07958 R2 2.07510 -0.00034 0.00000 -0.00102 -0.00102 2.07408 R3 2.08061 -0.00029 0.00000 -0.00086 -0.00086 2.07975 R4 2.80595 -0.00006 0.00000 -0.00018 -0.00018 2.80577 R5 2.04301 0.00000 0.00000 -0.00001 -0.00001 2.04301 R6 2.53491 -0.00001 0.00000 -0.00001 -0.00001 2.53489 R7 2.52882 0.00000 0.00000 0.00000 0.00000 2.52882 R8 1.93619 0.00000 0.00000 0.00000 0.00000 1.93619 R9 2.04523 -0.00002 0.00000 -0.00005 -0.00005 2.04518 R10 2.81130 -0.00006 0.00000 -0.00017 -0.00017 2.81113 R11 2.07240 -0.00011 0.00000 -0.00032 -0.00032 2.07208 R12 2.07961 -0.00007 0.00000 -0.00020 -0.00020 2.07941 R13 2.07994 -0.00008 0.00000 -0.00023 -0.00023 2.07971 A1 1.87496 -0.00003 0.00000 -0.00024 -0.00024 1.87472 A2 1.87614 -0.00004 0.00000 -0.00021 -0.00021 1.87593 A3 1.94807 0.00002 0.00000 0.00008 0.00008 1.94815 A4 1.87268 -0.00002 0.00000 -0.00010 -0.00010 1.87258 A5 1.93785 0.00001 0.00000 0.00002 0.00002 1.93788 A6 1.95032 0.00006 0.00000 0.00041 0.00041 1.95073 A7 2.05106 0.00000 0.00000 0.00001 0.00001 2.05106 A8 2.14396 -0.00001 0.00000 -0.00005 -0.00005 2.14391 A9 2.08817 0.00001 0.00000 0.00004 0.00003 2.08820 A10 2.21856 -0.00001 0.00000 -0.00006 -0.00006 2.21850 A11 2.02821 0.00001 0.00000 0.00004 0.00004 2.02825 A12 2.03641 0.00001 0.00000 0.00003 0.00003 2.03644 A13 2.12031 0.00000 0.00000 -0.00001 -0.00001 2.12031 A14 2.11461 0.00001 0.00000 0.00005 0.00004 2.11465 A15 2.04823 -0.00001 0.00000 -0.00007 -0.00007 2.04816 A16 1.98660 0.00000 0.00000 -0.00002 -0.00002 1.98658 A17 1.92708 0.00004 0.00000 0.00029 0.00029 1.92737 A18 1.93504 -0.00002 0.00000 -0.00020 -0.00020 1.93484 A19 1.86402 0.00000 0.00000 0.00010 0.00010 1.86412 A20 1.87605 0.00000 0.00000 -0.00008 -0.00008 1.87596 A21 1.86984 -0.00001 0.00000 -0.00008 -0.00008 1.86976 D1 2.01824 0.00001 0.00000 0.00287 0.00287 2.02110 D2 -1.12370 0.00008 0.00000 0.00780 0.00780 -1.11590 D3 -0.07327 0.00002 0.00000 0.00310 0.00310 -0.07017 D4 3.06797 0.00010 0.00000 0.00804 0.00804 3.07601 D5 -2.16340 0.00001 0.00000 0.00294 0.00294 -2.16046 D6 0.97785 0.00009 0.00000 0.00787 0.00787 0.98572 D7 0.00434 -0.00002 0.00000 -0.00186 -0.00186 0.00247 D8 -3.13401 -0.00011 0.00000 -0.00554 -0.00554 -3.13954 D9 -3.13761 0.00006 0.00000 0.00317 0.00317 -3.13444 D10 0.00723 -0.00003 0.00000 -0.00050 -0.00050 0.00673 D11 0.01477 -0.00014 0.00000 -0.00489 -0.00489 0.00988 D12 -3.13572 -0.00020 0.00000 -0.00882 -0.00882 3.13865 D13 -3.13008 -0.00005 0.00000 -0.00121 -0.00121 -3.13129 D14 0.00261 -0.00011 0.00000 -0.00514 -0.00514 -0.00252 D15 0.27975 -0.00001 0.00000 -0.00121 -0.00121 0.27854 D16 2.37584 0.00001 0.00000 -0.00089 -0.00089 2.37495 D17 -1.83782 0.00001 0.00000 -0.00094 -0.00094 -1.83876 D18 -2.87038 -0.00007 0.00000 -0.00499 -0.00499 -2.87537 D19 -0.77430 -0.00005 0.00000 -0.00466 -0.00466 -0.77896 D20 1.29523 -0.00005 0.00000 -0.00471 -0.00471 1.29052 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.020121 0.001800 NO RMS Displacement 0.006374 0.001200 NO Predicted change in Energy=-4.055134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039494 -0.664340 -0.277508 2 1 0 -1.828341 -0.895307 -1.332543 3 1 0 -3.124655 -0.530945 -0.181286 4 1 0 -1.764812 -1.549441 0.316095 5 6 0 -1.311466 0.548601 0.173300 6 1 0 -1.901863 1.406350 0.463989 7 7 0 0.027218 0.615946 0.225852 8 6 0 0.897576 -0.345651 -0.103658 9 1 0 0.423195 1.502011 0.554294 10 1 0 0.564599 -1.308551 -0.468679 11 6 0 2.364882 -0.125298 0.002960 12 1 0 2.639095 0.743236 0.613497 13 1 0 2.852700 -1.000587 0.457636 14 1 0 2.813356 0.015202 -0.992182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100468 0.000000 3 H 1.097555 1.771604 0.000000 4 H 1.100554 1.774806 1.770281 0.000000 5 C 1.484748 2.149323 2.139814 2.151207 0.000000 6 H 2.203751 2.920712 2.380066 2.962660 1.081112 7 N 2.482701 2.855798 3.378672 2.812191 1.341407 8 C 2.959420 3.040215 4.027245 2.951883 2.399221 9 H 3.383757 3.791663 4.154664 3.762376 2.015738 10 H 2.689397 2.577440 3.781251 2.469829 2.716757 11 C 4.446094 4.467617 5.507586 4.379567 3.741482 12 H 4.966322 5.141000 5.956176 4.973853 3.979773 13 H 4.958534 5.012781 6.029722 4.652171 4.452090 14 H 4.952039 4.742386 6.017956 5.011918 4.319377 6 7 8 9 10 6 H 0.000000 7 N 2.098286 0.000000 8 C 3.350909 1.338196 0.000000 9 H 2.328777 1.024589 2.017868 0.000000 10 H 3.784705 2.115382 1.082262 2.994283 0.000000 11 C 4.556710 2.462477 1.487585 2.592730 2.205345 12 H 4.591554 2.643553 2.175517 2.342958 3.111988 13 H 5.329095 3.263472 2.136937 3.489245 2.487631 14 H 5.127282 3.099526 2.142405 3.211706 2.661444 11 12 13 14 11 C 0.000000 12 H 1.096495 0.000000 13 H 1.100376 1.763757 0.000000 14 H 1.100534 1.771611 1.770691 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 2.073044 -0.619975 -0.000872 2 1 0 1.900794 -1.202562 0.916708 3 1 0 3.150431 -0.420995 -0.066217 4 1 0 1.806470 -1.261284 -0.854617 5 6 0 1.296573 0.645555 0.000753 6 1 0 1.852585 1.572704 0.007787 7 7 0 -0.044485 0.676126 -0.000903 8 6 0 -0.876000 -0.372373 -0.001503 9 1 0 -0.475944 1.605441 -0.001416 10 1 0 -0.504133 -1.388693 0.008479 11 6 0 -2.351672 -0.184501 0.000365 12 1 0 -2.669511 0.828516 -0.273636 13 1 0 -2.827270 -0.871707 -0.715443 14 1 0 -2.773698 -0.406543 0.992216 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2654379 2.5997435 2.2851333 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 115.6624758067 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000701 0.000045 0.000006 Ang= -0.08 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) = 0.236490237053E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0013 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 -0.000052632 -0.000066766 -0.000003880 2 1 0.000034201 -0.000030360 0.000038023 3 1 0.000039657 0.000005845 -0.000052928 4 1 -0.000051506 0.000045924 0.000000168 5 6 0.000014845 0.000074992 -0.000086201 6 1 -0.000002075 -0.000045250 0.000139222 7 7 0.000010274 0.000050121 -0.000122653 8 6 -0.000013954 0.000023127 -0.000048788 9 1 -0.000001255 -0.000032418 0.000085867 10 1 -0.000001205 -0.000022814 0.000048649 11 6 0.000023456 -0.000003367 0.000029571 12 1 0.000003459 0.000007978 -0.000036014 13 1 0.000008885 0.000019377 0.000014913 14 1 -0.000012149 -0.000026389 -0.000005949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139222 RMS 0.000046576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092276 RMS 0.000031507 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.32D-06 DEPred=-4.06D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4572D-02 Trust test= 1.31D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00504 0.00937 0.01588 0.01858 0.02114 Eigenvalues --- 0.02472 0.03219 0.06977 0.07217 0.07308 Eigenvalues --- 0.07386 0.15947 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.21997 0.22000 0.22004 0.33421 0.33597 Eigenvalues --- 0.33617 0.33630 0.33759 0.33828 0.34045 Eigenvalues --- 0.34993 0.35733 0.35862 0.43614 0.56901 Eigenvalues --- 0.57612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.83540462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45272 -0.45272 Iteration 1 RMS(Cart)= 0.00714171 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07958 -0.00002 -0.00039 -0.00019 -0.00059 2.07900 R2 2.07408 -0.00004 -0.00046 -0.00029 -0.00075 2.07332 R3 2.07975 -0.00005 -0.00039 -0.00031 -0.00070 2.07905 R4 2.80577 0.00006 -0.00008 0.00023 0.00015 2.80591 R5 2.04301 0.00000 0.00000 0.00001 0.00001 2.04301 R6 2.53489 0.00002 -0.00001 0.00004 0.00004 2.53493 R7 2.52882 0.00001 0.00000 0.00002 0.00002 2.52884 R8 1.93619 0.00000 0.00000 0.00000 0.00000 1.93619 R9 2.04518 0.00000 -0.00002 0.00001 -0.00001 2.04517 R10 2.81113 0.00002 -0.00008 0.00008 0.00000 2.81113 R11 2.07208 -0.00001 -0.00015 -0.00009 -0.00023 2.07184 R12 2.07941 -0.00001 -0.00009 -0.00004 -0.00014 2.07927 R13 2.07971 0.00000 -0.00010 -0.00004 -0.00014 2.07957 A1 1.87472 -0.00001 -0.00011 -0.00006 -0.00017 1.87455 A2 1.87593 -0.00001 -0.00010 -0.00013 -0.00023 1.87570 A3 1.94815 0.00000 0.00004 0.00004 0.00007 1.94823 A4 1.87258 -0.00001 -0.00005 -0.00006 -0.00010 1.87248 A5 1.93788 0.00001 0.00001 0.00011 0.00012 1.93800 A6 1.95073 0.00001 0.00019 0.00008 0.00027 1.95100 A7 2.05106 0.00000 0.00000 0.00003 0.00003 2.05109 A8 2.14391 0.00000 -0.00002 0.00000 -0.00002 2.14389 A9 2.08820 0.00000 0.00002 -0.00003 -0.00001 2.08819 A10 2.21850 0.00000 -0.00003 0.00000 -0.00003 2.21846 A11 2.02825 0.00000 0.00002 0.00001 0.00003 2.02828 A12 2.03644 0.00000 0.00001 -0.00001 0.00000 2.03644 A13 2.12031 0.00000 0.00000 0.00000 -0.00001 2.12030 A14 2.11465 0.00001 0.00002 0.00007 0.00009 2.11474 A15 2.04816 -0.00001 -0.00003 -0.00005 -0.00008 2.04808 A16 1.98658 0.00001 -0.00001 0.00014 0.00013 1.98671 A17 1.92737 0.00003 0.00013 0.00033 0.00046 1.92783 A18 1.93484 -0.00003 -0.00009 -0.00040 -0.00049 1.93435 A19 1.86412 -0.00001 0.00004 0.00007 0.00011 1.86423 A20 1.87596 0.00000 -0.00004 -0.00008 -0.00012 1.87584 A21 1.86976 0.00000 -0.00004 -0.00006 -0.00010 1.86966 D1 2.02110 0.00006 0.00130 0.00887 0.01017 2.03127 D2 -1.11590 0.00004 0.00353 0.00705 0.01058 -1.10532 D3 -0.07017 0.00006 0.00140 0.00884 0.01025 -0.05992 D4 3.07601 0.00004 0.00364 0.00702 0.01066 3.08667 D5 -2.16046 0.00006 0.00133 0.00878 0.01011 -2.15035 D6 0.98572 0.00003 0.00356 0.00696 0.01053 0.99625 D7 0.00247 -0.00004 -0.00084 -0.00198 -0.00283 -0.00035 D8 -3.13954 0.00001 -0.00251 0.00049 -0.00202 -3.14156 D9 -3.13444 -0.00006 0.00144 -0.00384 -0.00240 -3.13684 D10 0.00673 -0.00001 -0.00023 -0.00137 -0.00159 0.00514 D11 0.00988 -0.00004 -0.00221 -0.00337 -0.00559 0.00429 D12 3.13865 -0.00002 -0.00399 -0.00176 -0.00576 3.13289 D13 -3.13129 -0.00009 -0.00055 -0.00585 -0.00640 -3.13769 D14 -0.00252 -0.00007 -0.00233 -0.00425 -0.00657 -0.00910 D15 0.27854 -0.00005 -0.00055 -0.00526 -0.00581 0.27273 D16 2.37495 -0.00003 -0.00040 -0.00485 -0.00525 2.36970 D17 -1.83876 -0.00003 -0.00043 -0.00496 -0.00538 -1.84414 D18 -2.87537 -0.00003 -0.00226 -0.00372 -0.00598 -2.88135 D19 -0.77896 -0.00001 -0.00211 -0.00330 -0.00541 -0.78437 D20 1.29052 -0.00001 -0.00213 -0.00341 -0.00555 1.28497 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023130 0.001800 NO RMS Displacement 0.007141 0.001200 NO Predicted change in Energy=-2.840140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039438 -0.663586 -0.279695 2 1 0 -1.819642 -0.896141 -1.332289 3 1 0 -3.124612 -0.526759 -0.193527 4 1 0 -1.773207 -1.548934 0.316700 5 6 0 -1.311556 0.547457 0.176667 6 1 0 -1.902036 1.404086 0.470488 7 7 0 0.027129 0.614564 0.230004 8 6 0 0.897512 -0.346668 -0.100535 9 1 0 0.423056 1.499814 0.560689 10 1 0 0.564431 -1.310738 -0.462346 11 6 0 2.364938 -0.124347 0.000205 12 1 0 2.640276 0.749105 0.602950 13 1 0 2.855209 -0.995564 0.459861 14 1 0 2.809928 0.008940 -0.997406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100157 0.000000 3 H 1.097156 1.770923 0.000000 4 H 1.100185 1.774108 1.769595 0.000000 5 C 1.484825 2.149204 2.139663 2.151182 0.000000 6 H 2.203842 2.923668 2.379867 2.959826 1.081115 7 N 2.482772 2.851938 3.378678 2.815927 1.341426 8 C 2.959427 3.033491 4.027228 2.958423 2.399226 9 H 3.383847 3.788623 4.154731 3.765364 2.015771 10 H 2.689293 2.571477 3.780995 2.475520 2.716718 11 C 4.446082 4.458914 5.507688 4.387922 3.741533 12 H 4.967341 5.132529 5.957864 4.984150 3.979869 13 H 4.961322 5.007586 6.033652 4.663577 4.452308 14 H 4.948106 4.729085 6.012650 5.015872 4.319153 6 7 8 9 10 6 H 0.000000 7 N 2.098298 0.000000 8 C 3.350922 1.338205 0.000000 9 H 2.328809 1.024587 2.017876 0.000000 10 H 3.784694 2.115380 1.082257 2.994294 0.000000 11 C 4.556790 2.462549 1.487586 2.592865 2.205290 12 H 4.591203 2.643053 2.175508 2.341243 3.112385 13 H 5.328209 3.262420 2.137215 3.486036 2.489471 14 H 5.128719 3.101176 2.142001 3.216757 2.658966 11 12 13 14 11 C 0.000000 12 H 1.096371 0.000000 13 H 1.100304 1.763672 0.000000 14 H 1.100459 1.771373 1.770510 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 2.073030 -0.620043 0.000846 2 1 0 1.891829 -1.206730 0.913704 3 1 0 3.150652 -0.421056 -0.052862 4 1 0 1.815094 -1.257401 -0.858020 5 6 0 1.296593 0.645599 0.000660 6 1 0 1.852623 1.572740 0.007697 7 7 0 -0.044481 0.676219 -0.002135 8 6 0 -0.876001 -0.372283 -0.005471 9 1 0 -0.475934 1.605534 -0.002009 10 1 0 -0.504094 -1.388627 -0.002247 11 6 0 -2.351675 -0.184584 0.002765 12 1 0 -2.670463 0.831268 -0.258863 13 1 0 -2.829766 -0.863917 -0.718763 14 1 0 -2.770249 -0.417484 0.993505 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2644342 2.5997778 2.2851080 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 115.6639365940 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001014 0.000084 0.000000 Ang= -0.12 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) = 0.236447705029E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0013 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 0.000055860 0.000067067 0.000049231 2 1 0.000072684 -0.000051702 -0.000138095 3 1 -0.000167535 0.000050724 -0.000026885 4 1 0.000025635 -0.000081832 0.000122593 5 6 0.000024086 0.000055103 -0.000081758 6 1 -0.000001317 -0.000054348 0.000138172 7 7 0.000001368 -0.000002415 -0.000051931 8 6 -0.000026593 0.000025714 -0.000033879 9 1 -0.000001253 0.000000123 -0.000001221 10 1 -0.000000855 -0.000000911 -0.000028140 11 6 -0.000018070 -0.000033815 0.000069684 12 1 0.000018151 0.000056296 -0.000000169 13 1 0.000001829 -0.000017119 0.000035554 14 1 0.000016010 -0.000012886 -0.000053156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167535 RMS 0.000058516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169920 RMS 0.000045343 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.25D-06 DEPred=-2.84D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5078D-02 Trust test= 1.50D+00 RLast= 3.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00191 0.00938 0.01590 0.01848 0.02415 Eigenvalues --- 0.02677 0.03539 0.06976 0.07216 0.07314 Eigenvalues --- 0.07386 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16251 Eigenvalues --- 0.21996 0.22002 0.22006 0.33571 0.33606 Eigenvalues --- 0.33628 0.33728 0.33768 0.34044 0.34184 Eigenvalues --- 0.35717 0.35861 0.41886 0.43614 0.56915 Eigenvalues --- 0.57633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.34233560D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03142 -1.07829 0.04687 Iteration 1 RMS(Cart)= 0.01061736 RMS(Int)= 0.00006652 Iteration 2 RMS(Cart)= 0.00007495 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07900 0.00016 -0.00057 0.00039 -0.00017 2.07882 R2 2.07332 0.00017 -0.00073 0.00040 -0.00033 2.07299 R3 2.07905 0.00014 -0.00068 0.00034 -0.00034 2.07871 R4 2.80591 0.00002 0.00016 -0.00012 0.00004 2.80595 R5 2.04301 0.00000 0.00001 -0.00004 -0.00003 2.04298 R6 2.53493 -0.00001 0.00004 -0.00006 -0.00003 2.53490 R7 2.52884 -0.00002 0.00002 -0.00006 -0.00004 2.52880 R8 1.93619 0.00000 0.00000 0.00000 -0.00001 1.93618 R9 2.04517 0.00001 -0.00001 0.00002 0.00001 2.04518 R10 2.81113 0.00002 0.00001 -0.00004 -0.00003 2.81111 R11 2.07184 0.00005 -0.00023 0.00010 -0.00013 2.07172 R12 2.07927 0.00003 -0.00013 0.00005 -0.00008 2.07919 R13 2.07957 0.00005 -0.00014 0.00016 0.00002 2.07959 A1 1.87455 0.00001 -0.00016 0.00008 -0.00009 1.87447 A2 1.87570 0.00002 -0.00023 0.00014 -0.00009 1.87561 A3 1.94823 0.00000 0.00007 0.00003 0.00010 1.94832 A4 1.87248 0.00003 -0.00010 0.00026 0.00016 1.87264 A5 1.93800 -0.00001 0.00012 -0.00007 0.00005 1.93805 A6 1.95100 -0.00005 0.00026 -0.00040 -0.00014 1.95086 A7 2.05109 0.00000 0.00003 0.00003 0.00006 2.05115 A8 2.14389 -0.00001 -0.00002 -0.00010 -0.00012 2.14377 A9 2.08819 0.00000 -0.00001 0.00008 0.00007 2.08826 A10 2.21846 0.00000 -0.00003 -0.00002 -0.00005 2.21841 A11 2.02828 0.00000 0.00003 0.00000 0.00003 2.02831 A12 2.03644 0.00000 0.00000 0.00002 0.00003 2.03647 A13 2.12030 0.00000 -0.00001 0.00002 0.00001 2.12031 A14 2.11474 0.00000 0.00009 0.00003 0.00012 2.11486 A15 2.04808 0.00000 -0.00008 -0.00005 -0.00013 2.04794 A16 1.98671 0.00001 0.00013 0.00011 0.00024 1.98695 A17 1.92783 -0.00001 0.00046 -0.00007 0.00039 1.92822 A18 1.93435 -0.00001 -0.00049 -0.00016 -0.00065 1.93369 A19 1.86423 0.00000 0.00011 0.00013 0.00024 1.86447 A20 1.87584 0.00000 -0.00012 -0.00009 -0.00021 1.87564 A21 1.86966 0.00001 -0.00009 0.00008 -0.00001 1.86965 D1 2.03127 0.00007 0.01035 0.00905 0.01941 2.05068 D2 -1.10532 0.00003 0.01055 0.00797 0.01852 -1.08680 D3 -0.05992 0.00006 0.01043 0.00899 0.01941 -0.04051 D4 3.08667 0.00002 0.01062 0.00790 0.01853 3.10520 D5 -2.15035 0.00006 0.01029 0.00897 0.01927 -2.13108 D6 0.99625 0.00002 0.01049 0.00789 0.01838 1.01463 D7 -0.00035 -0.00001 -0.00283 0.00008 -0.00275 -0.00310 D8 -3.14156 0.00002 -0.00182 -0.00102 -0.00284 3.13878 D9 -3.13684 -0.00005 -0.00263 -0.00102 -0.00365 -3.14049 D10 0.00514 -0.00002 -0.00162 -0.00213 -0.00375 0.00139 D11 0.00429 0.00002 -0.00553 -0.00060 -0.00613 -0.00184 D12 3.13289 0.00005 -0.00553 -0.00076 -0.00629 3.12660 D13 -3.13769 -0.00001 -0.00654 0.00051 -0.00603 3.13947 D14 -0.00910 0.00002 -0.00654 0.00035 -0.00619 -0.01529 D15 0.27273 -0.00004 -0.00594 -0.00488 -0.01082 0.26191 D16 2.36970 -0.00003 -0.00537 -0.00468 -0.01005 2.35965 D17 -1.84414 -0.00004 -0.00551 -0.00472 -0.01023 -1.85437 D18 -2.88135 -0.00002 -0.00593 -0.00504 -0.01097 -2.89231 D19 -0.78437 -0.00001 -0.00536 -0.00484 -0.01020 -0.79457 D20 1.28497 -0.00001 -0.00550 -0.00488 -0.01038 1.27459 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.036800 0.001800 NO RMS Displacement 0.010617 0.001200 NO Predicted change in Energy=-3.024021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039224 -0.662701 -0.282157 2 1 0 -1.804778 -0.899681 -1.330500 3 1 0 -3.124649 -0.519744 -0.213000 4 1 0 -1.786852 -1.547501 0.320711 5 6 0 -1.311695 0.545715 0.181733 6 1 0 -1.902387 1.400117 0.481493 7 7 0 0.026961 0.612654 0.235647 8 6 0 0.897372 -0.347476 -0.097922 9 1 0 0.422820 1.496803 0.569335 10 1 0 0.564228 -1.312267 -0.457765 11 6 0 2.364889 -0.123020 -0.003666 12 1 0 2.641459 0.757319 0.588277 13 1 0 2.857476 -0.988712 0.463782 14 1 0 2.806368 -0.000279 -1.004201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100066 0.000000 3 H 1.096981 1.770654 0.000000 4 H 1.100006 1.773835 1.769416 0.000000 5 C 1.484844 2.149220 2.139584 2.150964 0.000000 6 H 2.203885 2.929491 2.379520 2.954261 1.081100 7 N 2.482694 2.845213 3.378795 2.821954 1.341412 8 C 2.959206 3.020893 4.027353 2.969911 2.399161 9 H 3.383808 3.783477 4.154883 3.769914 2.015774 10 H 2.689003 2.558141 3.780981 2.487758 2.716642 11 C 4.445788 4.444076 5.507835 4.401287 3.741504 12 H 4.968189 5.118239 5.959944 4.999373 3.979633 13 H 4.963907 4.996397 6.038525 4.680010 4.451517 14 H 4.943674 4.709359 6.006065 5.024636 4.320069 6 7 8 9 10 6 H 0.000000 7 N 2.098314 0.000000 8 C 3.350888 1.338183 0.000000 9 H 2.328873 1.024583 2.017869 0.000000 10 H 3.784630 2.115372 1.082263 2.994296 0.000000 11 C 4.556860 2.462600 1.487573 2.593027 2.205197 12 H 4.590329 2.642134 2.175610 2.338708 3.113242 13 H 5.325703 3.260097 2.137453 3.480873 2.492573 14 H 5.132327 3.104516 2.141532 3.224682 2.654637 11 12 13 14 11 C 0.000000 12 H 1.096305 0.000000 13 H 1.100261 1.763743 0.000000 14 H 1.100472 1.771197 1.770477 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 2.072823 -0.620187 0.002703 2 1 0 1.876331 -1.214922 0.907041 3 1 0 3.151058 -0.421105 -0.031119 4 1 0 1.829113 -1.249694 -0.865824 5 6 0 1.296634 0.645628 0.000700 6 1 0 1.852790 1.572683 0.006692 7 7 0 -0.044420 0.676351 -0.003475 8 6 0 -0.875940 -0.372109 -0.009726 9 1 0 -0.475833 1.605680 -0.001929 10 1 0 -0.504040 -1.388459 -0.013720 11 6 0 -2.351579 -0.184660 0.005293 12 1 0 -2.671269 0.835233 -0.238634 13 1 0 -2.831888 -0.852353 -0.725503 14 1 0 -2.766949 -0.433555 0.993502 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2620352 2.6000662 2.2852879 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 115.6660511209 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001643 0.000176 0.000015 Ang= -0.19 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) = 0.236403106775E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0013 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 0.000102744 0.000120379 0.000066821 2 1 0.000068176 -0.000060598 -0.000202616 3 1 -0.000253237 0.000063311 -0.000020868 4 1 0.000062261 -0.000147783 0.000174501 5 6 0.000003615 0.000034273 -0.000028060 6 1 -0.000000760 -0.000042296 0.000112524 7 7 0.000007810 0.000002277 -0.000026204 8 6 -0.000020653 0.000012306 -0.000027852 9 1 0.000002900 0.000022830 -0.000053375 10 1 0.000001062 0.000017717 -0.000092194 11 6 -0.000029649 -0.000056839 0.000090596 12 1 0.000023083 0.000076062 0.000014894 13 1 -0.000001314 -0.000038324 0.000050113 14 1 0.000033961 -0.000003315 -0.000058280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253237 RMS 0.000078944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257504 RMS 0.000067552 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.46D-06 DEPred=-3.02D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6430D-01 Trust test= 1.47D+00 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00940 0.01590 0.01830 0.02446 Eigenvalues --- 0.02923 0.04152 0.06982 0.07215 0.07311 Eigenvalues --- 0.07390 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16030 0.16348 Eigenvalues --- 0.21995 0.22003 0.22009 0.33583 0.33607 Eigenvalues --- 0.33629 0.33732 0.33768 0.34044 0.34212 Eigenvalues --- 0.35717 0.35861 0.43612 0.44498 0.56926 Eigenvalues --- 0.57630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.83312123D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38115 -4.02237 1.33065 0.31057 Iteration 1 RMS(Cart)= 0.01469302 RMS(Int)= 0.00014613 Iteration 2 RMS(Cart)= 0.00015796 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 0.00022 0.00083 -0.00038 0.00044 2.07927 R2 2.07299 0.00026 0.00077 -0.00037 0.00040 2.07340 R3 2.07871 0.00023 0.00061 -0.00021 0.00040 2.07911 R4 2.80595 0.00002 -0.00010 0.00020 0.00010 2.80605 R5 2.04298 0.00000 -0.00008 0.00004 -0.00003 2.04295 R6 2.53490 0.00001 -0.00012 0.00020 0.00008 2.53498 R7 2.52880 0.00000 -0.00013 0.00015 0.00003 2.52882 R8 1.93618 0.00000 -0.00001 0.00003 0.00002 1.93620 R9 2.04518 0.00001 0.00006 0.00001 0.00006 2.04524 R10 2.81111 0.00003 -0.00001 0.00004 0.00003 2.81114 R11 2.07172 0.00007 0.00018 -0.00012 0.00006 2.07178 R12 2.07919 0.00005 0.00009 -0.00001 0.00009 2.07928 R13 2.07959 0.00007 0.00036 -0.00014 0.00022 2.07981 A1 1.87447 0.00000 0.00014 -0.00047 -0.00033 1.87414 A2 1.87561 0.00003 0.00023 -0.00014 0.00010 1.87571 A3 1.94832 0.00001 0.00009 0.00040 0.00049 1.94881 A4 1.87264 0.00004 0.00058 -0.00002 0.00057 1.87321 A5 1.93805 -0.00001 -0.00008 0.00009 0.00001 1.93806 A6 1.95086 -0.00007 -0.00091 0.00009 -0.00081 1.95005 A7 2.05115 0.00000 0.00008 0.00001 0.00009 2.05124 A8 2.14377 0.00000 -0.00024 0.00011 -0.00013 2.14364 A9 2.08826 0.00000 0.00017 -0.00012 0.00005 2.08831 A10 2.21841 0.00001 -0.00006 0.00006 0.00001 2.21841 A11 2.02831 0.00000 0.00001 0.00002 0.00003 2.02834 A12 2.03647 0.00000 0.00005 -0.00008 -0.00003 2.03644 A13 2.12031 0.00000 0.00005 0.00002 0.00007 2.12038 A14 2.11486 0.00000 0.00012 0.00010 0.00022 2.11508 A15 2.04794 -0.00001 -0.00016 -0.00012 -0.00028 2.04767 A16 1.98695 0.00001 0.00037 -0.00007 0.00030 1.98725 A17 1.92822 -0.00004 0.00009 0.00003 0.00013 1.92835 A18 1.93369 0.00001 -0.00070 0.00019 -0.00051 1.93319 A19 1.86447 0.00001 0.00037 0.00002 0.00039 1.86486 A20 1.87564 -0.00001 -0.00027 -0.00021 -0.00047 1.87516 A21 1.86965 0.00001 0.00015 0.00003 0.00018 1.86982 D1 2.05068 0.00006 0.02863 0.00489 0.03352 2.08419 D2 -1.08680 0.00001 0.02431 0.00562 0.02993 -1.05687 D3 -0.04051 0.00005 0.02844 0.00516 0.03360 -0.00691 D4 3.10520 0.00000 0.02412 0.00589 0.03001 3.13521 D5 -2.13108 0.00006 0.02836 0.00506 0.03342 -2.09766 D6 1.01463 0.00001 0.02404 0.00579 0.02983 1.04446 D7 -0.00310 0.00001 -0.00132 -0.00038 -0.00170 -0.00480 D8 3.13878 0.00005 -0.00175 0.00007 -0.00168 3.13710 D9 -3.14049 -0.00004 -0.00573 0.00037 -0.00537 3.13733 D10 0.00139 0.00000 -0.00616 0.00082 -0.00534 -0.00395 D11 -0.00184 0.00009 -0.00391 0.00152 -0.00239 -0.00422 D12 3.12660 0.00013 -0.00279 0.00198 -0.00081 3.12579 D13 3.13947 0.00006 -0.00348 0.00107 -0.00241 3.13705 D14 -0.01529 0.00009 -0.00236 0.00153 -0.00083 -0.01612 D15 0.26191 -0.00004 -0.01584 -0.00451 -0.02035 0.24156 D16 2.35965 -0.00004 -0.01504 -0.00450 -0.01954 2.34011 D17 -1.85437 -0.00004 -0.01523 -0.00433 -0.01956 -1.87394 D18 -2.89231 0.00000 -0.01476 -0.00407 -0.01882 -2.91114 D19 -0.79457 -0.00001 -0.01396 -0.00406 -0.01802 -0.81260 D20 1.27459 0.00000 -0.01415 -0.00389 -0.01804 1.25654 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.050981 0.001800 NO RMS Displacement 0.014694 0.001200 NO Predicted change in Energy=-6.227564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039161 -0.662221 -0.283460 2 1 0 -1.783396 -0.909040 -1.324770 3 1 0 -3.124817 -0.509599 -0.239979 4 1 0 -1.807409 -1.544528 0.331602 5 6 0 -1.311944 0.543322 0.188501 6 1 0 -1.902901 1.393654 0.499054 7 7 0 0.026793 0.610944 0.240610 8 6 0 0.897377 -0.346521 -0.100145 9 1 0 0.422575 1.493364 0.578960 10 1 0 0.564389 -1.310211 -0.463169 11 6 0 2.364957 -0.121476 -0.008037 12 1 0 2.641868 0.767229 0.571168 13 1 0 2.856966 -0.980837 0.471649 14 1 0 2.806692 -0.012851 -1.010219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100301 0.000000 3 H 1.097194 1.770801 0.000000 4 H 1.100217 1.774258 1.770126 0.000000 5 C 1.484898 2.149793 2.139801 2.150600 0.000000 6 H 2.203977 2.939901 2.379416 2.944498 1.081082 7 N 2.482692 2.835057 3.379235 2.831720 1.341456 8 C 2.959142 3.000446 4.027927 2.989564 2.399215 9 H 3.383853 3.776513 4.155300 3.776613 2.015837 10 H 2.688988 2.532861 3.781671 2.512368 2.716778 11 C 4.445731 4.422995 5.508363 4.421434 3.741683 12 H 4.968475 5.097786 5.961787 5.019729 3.978592 13 H 4.964249 4.976468 6.042368 4.700400 4.447813 14 H 4.942889 4.687324 6.001902 5.043456 4.325438 6 7 8 9 10 6 H 0.000000 7 N 2.098368 0.000000 8 C 3.350941 1.338196 0.000000 9 H 2.328985 1.024593 2.017870 0.000000 10 H 3.784743 2.115455 1.082297 2.994358 0.000000 11 C 4.557124 2.462779 1.487590 2.593284 2.205059 12 H 4.588304 2.640513 2.175856 2.335079 3.114728 13 H 5.319332 3.255307 2.137591 3.472671 2.497656 14 H 5.141637 3.111516 2.141274 3.237002 2.647702 11 12 13 14 11 C 0.000000 12 H 1.096337 0.000000 13 H 1.100306 1.764060 0.000000 14 H 1.100589 1.771009 1.770722 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 2.072725 -0.620348 0.003309 2 1 0 1.853669 -1.229110 0.893302 3 1 0 3.151674 -0.421121 -0.000049 4 1 0 1.850464 -1.236125 -0.880940 5 6 0 1.296759 0.645667 0.000734 6 1 0 1.853027 1.572651 0.002711 7 7 0 -0.044337 0.676481 -0.003272 8 6 0 -0.875938 -0.371925 -0.010664 9 1 0 -0.475719 1.605832 -0.000623 10 1 0 -0.504170 -1.388339 -0.018085 11 6 0 -2.351611 -0.184729 0.005741 12 1 0 -2.671137 0.840215 -0.216402 13 1 0 -2.830817 -0.836833 -0.739776 14 1 0 -2.768239 -0.454523 0.988049 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2588205 2.6000532 2.2852287 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 115.6636261728 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002414 0.000342 0.000019 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) = 0.236336713040E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0013 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 0.000089073 0.000090350 0.000038475 2 1 0.000013518 -0.000029340 -0.000087553 3 1 -0.000127928 0.000035365 -0.000017837 4 1 0.000043538 -0.000069542 0.000090711 5 6 0.000017851 -0.000050109 0.000044702 6 1 0.000004327 -0.000008835 0.000018199 7 7 -0.000008556 -0.000027817 -0.000012147 8 6 -0.000027288 0.000021534 0.000013640 9 1 -0.000001369 0.000019007 -0.000051890 10 1 -0.000001848 0.000037528 -0.000106989 11 6 -0.000027144 -0.000035117 0.000039690 12 1 0.000012635 0.000050485 -0.000001230 13 1 -0.000009104 -0.000024866 0.000039628 14 1 0.000022296 -0.000008643 -0.000007399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127928 RMS 0.000046775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130796 RMS 0.000041935 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.64D-06 DEPred=-6.23D-07 R= 1.07D+01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 5.0454D-01 2.7360D-01 Trust test= 1.07D+01 RLast= 9.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00058 0.00960 0.01592 0.01818 0.02467 Eigenvalues --- 0.03015 0.03693 0.06986 0.07218 0.07308 Eigenvalues --- 0.07392 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16057 0.16237 Eigenvalues --- 0.21995 0.22003 0.22009 0.33586 0.33614 Eigenvalues --- 0.33636 0.33731 0.33763 0.34044 0.34323 Eigenvalues --- 0.35718 0.35862 0.37468 0.43614 0.56973 Eigenvalues --- 0.57693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.52968088D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54656 -3.17635 2.06443 -0.16449 -0.27015 Iteration 1 RMS(Cart)= 0.01169399 RMS(Int)= 0.00008724 Iteration 2 RMS(Cart)= 0.00009446 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07927 0.00009 0.00048 -0.00019 0.00029 2.07956 R2 2.07340 0.00013 0.00055 -0.00013 0.00042 2.07382 R3 2.07911 0.00012 0.00063 -0.00021 0.00042 2.07953 R4 2.80605 -0.00004 0.00011 -0.00037 -0.00026 2.80579 R5 2.04295 0.00000 0.00000 -0.00004 -0.00005 2.04290 R6 2.53498 -0.00004 0.00018 -0.00030 -0.00012 2.53486 R7 2.52882 -0.00004 0.00011 -0.00027 -0.00016 2.52867 R8 1.93620 0.00000 0.00004 -0.00003 0.00000 1.93620 R9 2.04524 0.00000 0.00006 -0.00003 0.00003 2.04527 R10 2.81114 0.00000 0.00005 -0.00011 -0.00006 2.81108 R11 2.07178 0.00004 0.00011 0.00000 0.00011 2.07189 R12 2.07928 0.00003 0.00015 0.00000 0.00015 2.07942 R13 2.07981 0.00001 0.00018 -0.00012 0.00006 2.07987 A1 1.87414 -0.00001 -0.00051 -0.00004 -0.00055 1.87359 A2 1.87571 0.00002 0.00014 0.00002 0.00015 1.87586 A3 1.94881 0.00003 0.00065 0.00013 0.00078 1.94960 A4 1.87321 0.00003 0.00054 0.00014 0.00068 1.87389 A5 1.93806 -0.00001 -0.00001 -0.00003 -0.00004 1.93802 A6 1.95005 -0.00006 -0.00080 -0.00021 -0.00101 1.94904 A7 2.05124 0.00000 0.00006 0.00006 0.00012 2.05136 A8 2.14364 0.00000 -0.00002 -0.00009 -0.00012 2.14352 A9 2.08831 0.00000 -0.00003 0.00003 0.00000 2.08830 A10 2.21841 -0.00001 0.00007 -0.00016 -0.00010 2.21832 A11 2.02834 0.00000 0.00002 0.00003 0.00004 2.02838 A12 2.03644 0.00000 -0.00008 0.00014 0.00005 2.03649 A13 2.12038 0.00000 0.00009 -0.00009 0.00000 2.12038 A14 2.11508 0.00000 0.00020 -0.00001 0.00019 2.11527 A15 2.04767 0.00000 -0.00027 0.00010 -0.00017 2.04750 A16 1.98725 0.00000 0.00012 0.00008 0.00020 1.98745 A17 1.92835 -0.00004 -0.00017 -0.00010 -0.00027 1.92808 A18 1.93319 0.00003 0.00002 0.00001 0.00003 1.93322 A19 1.86486 0.00001 0.00028 0.00007 0.00036 1.86521 A20 1.87516 -0.00002 -0.00047 -0.00005 -0.00052 1.87465 A21 1.86982 0.00001 0.00023 -0.00001 0.00022 1.87004 D1 2.08419 0.00002 0.02540 0.00095 0.02636 2.11055 D2 -1.05687 0.00000 0.02281 0.00119 0.02400 -1.03287 D3 -0.00691 0.00002 0.02562 0.00094 0.02656 0.01965 D4 3.13521 0.00000 0.02303 0.00118 0.02421 -3.12377 D5 -2.09766 0.00002 0.02548 0.00093 0.02640 -2.07126 D6 1.04446 0.00000 0.02288 0.00117 0.02405 1.06851 D7 -0.00480 0.00002 0.00011 0.00018 0.00029 -0.00451 D8 3.13710 0.00004 -0.00033 0.00094 0.00061 3.13771 D9 3.13733 0.00000 -0.00254 0.00043 -0.00211 3.13522 D10 -0.00395 0.00002 -0.00298 0.00118 -0.00179 -0.00574 D11 -0.00422 0.00009 0.00255 0.00073 0.00328 -0.00095 D12 3.12579 0.00011 0.00412 0.00074 0.00486 3.13065 D13 3.13705 0.00007 0.00299 -0.00003 0.00296 3.14001 D14 -0.01612 0.00009 0.00456 -0.00002 0.00454 -0.01157 D15 0.24156 -0.00003 -0.01669 -0.00334 -0.02003 0.22154 D16 2.34011 -0.00003 -0.01637 -0.00326 -0.01963 2.32048 D17 -1.87394 -0.00003 -0.01618 -0.00334 -0.01951 -1.89345 D18 -2.91114 -0.00001 -0.01518 -0.00332 -0.01851 -2.92965 D19 -0.81260 -0.00002 -0.01486 -0.00325 -0.01811 -0.83070 D20 1.25654 -0.00001 -0.01467 -0.00332 -0.01799 1.23855 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.035779 0.001800 NO RMS Displacement 0.011695 0.001200 NO Predicted change in Energy=-1.239828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038917 -0.662416 -0.282852 2 1 0 -1.767691 -0.918274 -1.318214 3 1 0 -3.124351 -0.502463 -0.258912 4 1 0 -1.822631 -1.541753 0.342414 5 6 0 -1.312060 0.541380 0.193671 6 1 0 -1.903191 1.388527 0.512408 7 7 0 0.026667 0.610253 0.242674 8 6 0 0.897300 -0.344282 -0.105765 9 1 0 0.422359 1.491086 0.585246 10 1 0 0.564402 -1.305200 -0.476188 11 6 0 2.364859 -0.120607 -0.010551 12 1 0 2.641271 0.773943 0.559944 13 1 0 2.853453 -0.975833 0.480067 14 1 0 2.810517 -0.023135 -1.012177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100455 0.000000 3 H 1.097418 1.770747 0.000000 4 H 1.100441 1.774664 1.770929 0.000000 5 C 1.484762 2.150346 2.139822 2.149942 0.000000 6 H 2.203912 2.948028 2.379499 2.936312 1.081058 7 N 2.482438 2.827098 3.379147 2.839186 1.341392 8 C 2.958705 2.983568 4.027673 3.005466 2.399027 9 H 3.383643 3.771537 4.155237 3.781145 2.015808 10 H 2.688460 2.509457 3.781334 2.534560 2.716556 11 C 4.445328 4.407292 5.508078 4.436137 3.741613 12 H 4.967654 5.082324 5.961722 5.033506 3.977067 13 H 4.961407 4.959043 6.041880 4.712216 4.442461 14 H 4.945463 4.674925 6.001652 5.060354 4.332250 6 7 8 9 10 6 H 0.000000 7 N 2.098289 0.000000 8 C 3.350748 1.338114 0.000000 9 H 2.328949 1.024595 2.017830 0.000000 10 H 3.784508 2.115391 1.082312 2.994333 0.000000 11 C 4.557106 2.462808 1.487557 2.593421 2.204932 12 H 4.586077 2.638865 2.176012 2.332060 3.116053 13 H 5.311959 3.250038 2.137427 3.465107 2.502531 14 H 5.151329 3.118598 2.141289 3.247756 2.641213 11 12 13 14 11 C 0.000000 12 H 1.096397 0.000000 13 H 1.100383 1.764403 0.000000 14 H 1.100621 1.770746 1.770951 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 2.072419 -0.620438 0.002316 2 1 0 1.836723 -1.240901 0.880083 3 1 0 3.151452 -0.421424 0.022477 4 1 0 1.866513 -1.224372 -0.894254 5 6 0 1.296792 0.645626 0.000608 6 1 0 1.853140 1.572536 -0.000355 7 7 0 -0.044241 0.676569 -0.001828 8 6 0 -0.875800 -0.371773 -0.007899 9 1 0 -0.475569 1.605947 0.000735 10 1 0 -0.504033 -1.388222 -0.012404 11 6 0 -2.351508 -0.184772 0.003993 12 1 0 -2.670126 0.843721 -0.202819 13 1 0 -2.826659 -0.824886 -0.754511 14 1 0 -2.773165 -0.470234 0.979740 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2581563 2.6004456 2.2855068 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 115.6658583123 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001918 0.000311 0.000018 Ang= -0.22 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) = 0.236302492267E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0013 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 -0.000021271 -0.000027287 -0.000008087 2 1 -0.000020615 -0.000002015 -0.000006868 3 1 -0.000015691 -0.000005708 0.000002246 4 1 0.000010150 -0.000012560 -0.000001291 5 6 -0.000024241 0.000012955 0.000053207 6 1 -0.000009297 0.000025677 -0.000035600 7 7 0.000024165 0.000022318 0.000044303 8 6 0.000027273 -0.000018271 -0.000004714 9 1 0.000002228 0.000003699 -0.000000514 10 1 0.000004752 0.000009265 -0.000056629 11 6 0.000013024 -0.000005962 0.000000505 12 1 0.000003412 0.000018138 -0.000020541 13 1 0.000000836 -0.000002789 0.000023190 14 1 0.000005276 -0.000017459 0.000010793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056629 RMS 0.000020311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081132 RMS 0.000021977 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.42D-06 DEPred=-1.24D-06 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 5.0454D-01 2.3381D-01 Trust test= 2.76D+00 RLast= 7.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00999 0.01592 0.01792 0.01999 Eigenvalues --- 0.02490 0.03079 0.06976 0.07220 0.07308 Eigenvalues --- 0.07389 0.15884 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16093 Eigenvalues --- 0.21995 0.22002 0.22098 0.33541 0.33603 Eigenvalues --- 0.33626 0.33731 0.33764 0.34044 0.34351 Eigenvalues --- 0.35151 0.35729 0.35872 0.43614 0.57097 Eigenvalues --- 0.57838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.73174392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09398 0.18517 -0.87345 0.95562 -0.36132 Iteration 1 RMS(Cart)= 0.00267470 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07956 0.00000 0.00004 0.00000 0.00004 2.07960 R2 2.07382 0.00001 0.00007 0.00003 0.00011 2.07393 R3 2.07953 0.00001 0.00010 0.00000 0.00010 2.07963 R4 2.80579 0.00007 0.00004 0.00011 0.00015 2.80594 R5 2.04290 0.00001 0.00001 0.00003 0.00003 2.04294 R6 2.53486 0.00008 0.00004 0.00008 0.00012 2.53499 R7 2.52867 0.00006 0.00002 0.00005 0.00007 2.52874 R8 1.93620 0.00000 0.00001 0.00000 0.00001 1.93621 R9 2.04527 0.00001 0.00001 0.00002 0.00003 2.04531 R10 2.81108 0.00002 0.00002 0.00003 0.00005 2.81113 R11 2.07189 0.00000 0.00002 0.00001 0.00003 2.07192 R12 2.07942 0.00001 0.00004 0.00003 0.00006 2.07949 R13 2.07987 -0.00001 0.00000 -0.00002 -0.00002 2.07985 A1 1.87359 -0.00001 -0.00015 -0.00007 -0.00022 1.87337 A2 1.87586 -0.00001 0.00001 -0.00001 0.00000 1.87586 A3 1.94960 0.00002 0.00018 0.00010 0.00028 1.94987 A4 1.87389 0.00000 0.00009 0.00003 0.00012 1.87401 A5 1.93802 0.00000 0.00001 0.00001 0.00002 1.93804 A6 1.94904 0.00000 -0.00014 -0.00005 -0.00019 1.94885 A7 2.05136 -0.00002 0.00001 -0.00008 -0.00007 2.05129 A8 2.14352 0.00003 0.00002 0.00012 0.00014 2.14366 A9 2.08830 -0.00001 -0.00003 -0.00003 -0.00007 2.08824 A10 2.21832 0.00003 0.00001 0.00011 0.00012 2.21844 A11 2.02838 -0.00001 0.00000 -0.00006 -0.00006 2.02832 A12 2.03649 -0.00002 -0.00002 -0.00004 -0.00006 2.03643 A13 2.12038 0.00000 0.00001 0.00002 0.00003 2.12040 A14 2.11527 0.00001 0.00004 0.00004 0.00008 2.11535 A15 2.04750 -0.00001 -0.00005 -0.00006 -0.00010 2.04739 A16 1.98745 0.00000 0.00001 0.00006 0.00006 1.98752 A17 1.92808 -0.00001 -0.00006 -0.00002 -0.00007 1.92800 A18 1.93322 0.00001 0.00007 -0.00002 0.00005 1.93327 A19 1.86521 0.00000 0.00004 0.00006 0.00009 1.86531 A20 1.87465 -0.00001 -0.00010 -0.00006 -0.00017 1.87448 A21 1.87004 0.00000 0.00004 -0.00001 0.00003 1.87007 D1 2.11055 -0.00001 0.00397 0.00006 0.00403 2.11458 D2 -1.03287 -0.00001 0.00343 0.00051 0.00393 -1.02893 D3 0.01965 -0.00001 0.00404 0.00008 0.00412 0.02377 D4 -3.12377 -0.00001 0.00349 0.00053 0.00402 -3.11975 D5 -2.07126 -0.00001 0.00401 0.00007 0.00409 -2.06717 D6 1.06851 -0.00001 0.00347 0.00052 0.00399 1.07249 D7 -0.00451 0.00001 0.00016 0.00033 0.00050 -0.00402 D8 3.13771 0.00001 0.00055 0.00008 0.00063 3.13834 D9 3.13522 0.00002 -0.00040 0.00079 0.00039 3.13561 D10 -0.00574 0.00002 -0.00001 0.00053 0.00053 -0.00522 D11 -0.00095 0.00002 0.00127 0.00011 0.00138 0.00043 D12 3.13065 0.00002 0.00189 -0.00022 0.00167 3.13232 D13 3.14001 0.00002 0.00088 0.00037 0.00124 3.14125 D14 -0.01157 0.00002 0.00150 0.00003 0.00153 -0.01004 D15 0.22154 -0.00002 -0.00323 -0.00316 -0.00640 0.21514 D16 2.32048 -0.00002 -0.00322 -0.00307 -0.00629 2.31419 D17 -1.89345 -0.00002 -0.00316 -0.00310 -0.00626 -1.89971 D18 -2.92965 -0.00002 -0.00264 -0.00348 -0.00612 -2.93577 D19 -0.83070 -0.00002 -0.00263 -0.00338 -0.00601 -0.83671 D20 1.23855 -0.00002 -0.00256 -0.00342 -0.00598 1.23257 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-3.491883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039185 -0.662517 -0.282628 2 1 0 -1.765845 -0.919723 -1.317124 3 1 0 -3.124548 -0.501282 -0.261621 4 1 0 -1.825380 -1.541530 0.344036 5 6 0 -1.312108 0.540876 0.194818 6 1 0 -1.903197 1.387523 0.515019 7 7 0 0.026696 0.610027 0.243057 8 6 0 0.897499 -0.343632 -0.107502 9 1 0 0.422328 1.490380 0.586944 10 1 0 0.564775 -1.303634 -0.480499 11 6 0 2.365063 -0.120410 -0.010878 12 1 0 2.641176 0.776026 0.556825 13 1 0 2.852406 -0.974254 0.483456 14 1 0 2.812306 -0.026623 -1.012136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100479 0.000000 3 H 1.097474 1.770665 0.000000 4 H 1.100493 1.774723 1.771093 0.000000 5 C 1.484841 2.150627 2.139946 2.149914 0.000000 6 H 2.203950 2.949406 2.379591 2.935071 1.081076 7 N 2.482656 2.826217 3.379356 2.840701 1.341456 8 C 2.959134 2.981353 4.028085 3.008807 2.399190 9 H 3.383810 3.771230 4.155371 3.782020 2.015834 10 H 2.689014 2.505817 3.781902 2.539546 2.716793 11 C 4.445799 4.405630 5.508517 4.439072 3.741817 12 H 4.967884 5.080264 5.961958 5.036513 3.976782 13 H 4.961022 4.957147 6.041757 4.714120 4.440958 14 H 4.947071 4.674410 6.002900 5.063820 4.334695 6 7 8 9 10 6 H 0.000000 7 N 2.098321 0.000000 8 C 3.350869 1.338153 0.000000 9 H 2.328909 1.024599 2.017831 0.000000 10 H 3.784741 2.115457 1.082329 2.994368 0.000000 11 C 4.557244 2.462921 1.487585 2.593502 2.204903 12 H 4.585520 2.638467 2.176091 2.331200 3.116483 13 H 5.309872 3.248442 2.137423 3.462717 2.504188 14 H 5.154413 3.120970 2.141341 3.251207 2.639088 11 12 13 14 11 C 0.000000 12 H 1.096414 0.000000 13 H 1.100417 1.764506 0.000000 14 H 1.100609 1.770642 1.770991 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 2.072716 -0.620374 0.001881 2 1 0 1.834665 -1.243017 0.877496 3 1 0 3.151703 -0.421221 0.025840 4 1 0 1.869539 -1.222240 -0.896763 5 6 0 1.296821 0.645619 0.000583 6 1 0 1.853080 1.572604 -0.000536 7 7 0 -0.044278 0.676510 -0.001421 8 6 0 -0.875946 -0.371799 -0.006830 9 1 0 -0.475591 1.605901 0.000822 10 1 0 -0.504285 -1.388310 -0.009815 11 6 0 -2.351691 -0.184768 0.003363 12 1 0 -2.669958 0.844752 -0.198922 13 1 0 -2.825476 -0.821226 -0.759111 14 1 0 -2.775127 -0.474881 0.976953 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2590606 2.5999430 2.2851329 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 115.6620286373 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000470 0.000061 -0.000011 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) = 0.236296953859E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0013 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 0.000001486 -0.000004095 0.000003518 2 1 -0.000014686 0.000014383 0.000014099 3 1 0.000016980 -0.000006279 0.000014345 4 1 0.000007250 0.000009572 -0.000020622 5 6 0.000016746 -0.000023206 0.000011472 6 1 -0.000001743 0.000015505 -0.000038795 7 7 -0.000012760 -0.000027336 0.000036542 8 6 -0.000002383 0.000015651 -0.000002948 9 1 -0.000001109 -0.000002256 0.000009815 10 1 -0.000000220 0.000012562 -0.000030890 11 6 -0.000003216 -0.000001094 0.000006064 12 1 -0.000001782 0.000008936 -0.000026274 13 1 -0.000001902 0.000006563 0.000016788 14 1 -0.000002660 -0.000018905 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038795 RMS 0.000015225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025709 RMS 0.000011341 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.54D-07 DEPred=-3.49D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00379 0.01587 0.01835 0.02199 Eigenvalues --- 0.02502 0.03129 0.06983 0.07221 0.07309 Eigenvalues --- 0.07389 0.15932 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16018 0.16210 Eigenvalues --- 0.21993 0.21999 0.22686 0.33544 0.33598 Eigenvalues --- 0.33621 0.33733 0.33761 0.34044 0.34821 Eigenvalues --- 0.35705 0.35872 0.37922 0.43616 0.57343 Eigenvalues --- 0.62391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.82246969D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08206 -0.74044 -0.72670 0.56081 -0.17573 Iteration 1 RMS(Cart)= 0.00490860 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07960 -0.00002 -0.00005 0.00003 -0.00003 2.07958 R2 2.07393 -0.00002 0.00005 0.00004 0.00009 2.07402 R3 2.07963 -0.00002 0.00004 0.00003 0.00007 2.07970 R4 2.80594 -0.00002 0.00004 -0.00002 0.00002 2.80596 R5 2.04294 0.00000 0.00003 0.00001 0.00004 2.04298 R6 2.53499 -0.00003 0.00005 -0.00002 0.00003 2.53502 R7 2.52874 -0.00002 0.00001 -0.00001 0.00000 2.52875 R8 1.93621 0.00000 0.00000 0.00001 0.00001 1.93623 R9 2.04531 0.00000 0.00002 0.00001 0.00004 2.04534 R10 2.81113 -0.00001 0.00002 -0.00002 0.00000 2.81113 R11 2.07192 -0.00001 0.00003 -0.00001 0.00002 2.07194 R12 2.07949 0.00000 0.00007 0.00003 0.00011 2.07959 R13 2.07985 -0.00001 -0.00009 0.00001 -0.00008 2.07977 A1 1.87337 0.00000 -0.00032 0.00001 -0.00031 1.87306 A2 1.87586 0.00000 0.00000 0.00002 0.00001 1.87587 A3 1.94987 0.00000 0.00040 -0.00002 0.00037 1.95025 A4 1.87401 0.00000 0.00017 0.00005 0.00022 1.87422 A5 1.93804 0.00000 0.00001 -0.00003 -0.00002 1.93802 A6 1.94885 0.00000 -0.00026 -0.00002 -0.00029 1.94856 A7 2.05129 0.00000 -0.00006 -0.00002 -0.00008 2.05120 A8 2.14366 0.00000 0.00014 0.00000 0.00014 2.14380 A9 2.08824 0.00000 -0.00008 0.00003 -0.00005 2.08818 A10 2.21844 -0.00001 0.00008 -0.00002 0.00006 2.21850 A11 2.02832 0.00000 -0.00005 0.00000 -0.00005 2.02828 A12 2.03643 0.00000 -0.00003 0.00002 -0.00002 2.03641 A13 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 A14 2.11535 0.00000 0.00008 0.00006 0.00014 2.11549 A15 2.04739 0.00000 -0.00009 -0.00005 -0.00014 2.04726 A16 1.98752 0.00000 0.00006 0.00005 0.00011 1.98763 A17 1.92800 0.00000 -0.00015 0.00005 -0.00010 1.92790 A18 1.93327 0.00000 0.00015 -0.00013 0.00001 1.93328 A19 1.86531 0.00000 0.00012 0.00010 0.00022 1.86553 A20 1.87448 0.00000 -0.00021 -0.00010 -0.00031 1.87417 A21 1.87007 0.00000 0.00004 0.00003 0.00007 1.87014 D1 2.11458 -0.00002 0.00387 -0.00042 0.00345 2.11804 D2 -1.02893 -0.00001 0.00419 -0.00047 0.00372 -1.02521 D3 0.02377 -0.00002 0.00400 -0.00040 0.00360 0.02737 D4 -3.11975 -0.00001 0.00432 -0.00045 0.00387 -3.11588 D5 -2.06717 -0.00002 0.00396 -0.00043 0.00353 -2.06364 D6 1.07249 -0.00001 0.00427 -0.00048 0.00380 1.07629 D7 -0.00402 0.00001 0.00081 0.00027 0.00108 -0.00294 D8 3.13834 0.00001 0.00103 0.00036 0.00140 3.13974 D9 3.13561 0.00001 0.00113 0.00022 0.00135 3.13696 D10 -0.00522 0.00001 0.00135 0.00031 0.00167 -0.00355 D11 0.00043 0.00000 0.00245 -0.00017 0.00228 0.00271 D12 3.13232 0.00000 0.00267 0.00016 0.00283 3.13515 D13 3.14125 0.00000 0.00222 -0.00026 0.00197 -3.13997 D14 -0.01004 0.00000 0.00244 0.00007 0.00251 -0.00753 D15 0.21514 -0.00002 -0.00783 -0.00571 -0.01354 0.20160 D16 2.31419 -0.00002 -0.00775 -0.00550 -0.01325 2.30094 D17 -1.89971 -0.00002 -0.00771 -0.00551 -0.01322 -1.91294 D18 -2.93577 -0.00002 -0.00762 -0.00539 -0.01302 -2.94878 D19 -0.83671 -0.00002 -0.00754 -0.00518 -0.01273 -0.84944 D20 1.23257 -0.00002 -0.00750 -0.00520 -0.01270 1.21987 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.004909 0.001200 NO Predicted change in Energy=-6.337741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039333 -0.662592 -0.282462 2 1 0 -1.764372 -0.920105 -1.316438 3 1 0 -3.124630 -0.500306 -0.263766 4 1 0 -1.827464 -1.541789 0.344666 5 6 0 -1.312141 0.540035 0.196774 6 1 0 -1.903253 1.385906 0.519051 7 7 0 0.026693 0.609655 0.243923 8 6 0 0.897657 -0.342442 -0.110465 9 1 0 0.422209 1.489024 0.590474 10 1 0 0.565103 -1.300696 -0.488135 11 6 0 2.365202 -0.120233 -0.011246 12 1 0 2.640842 0.780567 0.549762 13 1 0 2.849933 -0.970737 0.491469 14 1 0 2.815541 -0.035061 -1.011841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100465 0.000000 3 H 1.097522 1.770494 0.000000 4 H 1.100529 1.774749 1.771303 0.000000 5 C 1.484852 2.150891 2.139981 2.149749 0.000000 6 H 2.203925 2.950592 2.379571 2.933863 1.081099 7 N 2.482772 2.825386 3.379437 2.841964 1.341472 8 C 2.959390 2.979004 4.028301 3.011954 2.399244 9 H 3.383882 3.771120 4.155385 3.782496 2.015825 10 H 2.689343 2.501477 3.782207 2.544811 2.716881 11 C 4.446082 4.404169 5.508763 4.441390 3.741935 12 H 4.967831 5.077490 5.961806 5.039957 3.975995 13 H 4.959722 4.956097 6.040454 4.714414 4.437583 14 H 4.949303 4.674579 6.005139 5.066344 4.339268 6 7 8 9 10 6 H 0.000000 7 N 2.098322 0.000000 8 C 3.350907 1.338155 0.000000 9 H 2.328843 1.024607 2.017829 0.000000 10 H 3.784844 2.115476 1.082349 2.994387 0.000000 11 C 4.557344 2.463021 1.487585 2.593645 2.204830 12 H 4.584341 2.637523 2.176176 2.329357 3.117304 13 H 5.305404 3.244935 2.137395 3.457466 2.507777 14 H 5.160407 3.125744 2.141318 3.258571 2.634497 11 12 13 14 11 C 0.000000 12 H 1.096425 0.000000 13 H 1.100474 1.764705 0.000000 14 H 1.100568 1.770416 1.771048 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 2.072886 -0.620335 0.001097 2 1 0 1.832841 -1.245237 0.874538 3 1 0 3.151820 -0.421081 0.028540 4 1 0 1.872042 -1.219980 -0.899598 5 6 0 1.296831 0.645573 0.000547 6 1 0 1.853065 1.572599 -0.000325 7 7 0 -0.044285 0.676486 -0.000782 8 6 0 -0.876041 -0.371761 -0.004929 9 1 0 -0.475539 1.605914 0.000658 10 1 0 -0.504461 -1.388328 -0.005195 11 6 0 -2.351810 -0.184784 0.002282 12 1 0 -2.669498 0.846867 -0.189860 13 1 0 -2.822959 -0.813178 -0.768550 14 1 0 -2.778511 -0.485136 0.971284 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2601184 2.5996413 2.2849122 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 115.6601417301 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000855 0.000076 -0.000006 Ang= -0.10 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) = 0.236286840246E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0013 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 -0.000005493 -0.000003993 0.000006910 2 1 -0.000000681 0.000026329 0.000016708 3 1 0.000039308 -0.000013336 0.000031062 4 1 -0.000001011 0.000017304 -0.000036711 5 6 0.000021093 -0.000005010 -0.000040938 6 1 0.000004479 0.000003709 -0.000028130 7 7 -0.000022523 -0.000050429 0.000053233 8 6 -0.000015676 0.000027862 -0.000015275 9 1 0.000000128 -0.000007605 0.000018132 10 1 -0.000001332 0.000004566 0.000004669 11 6 -0.000005609 -0.000000888 0.000024298 12 1 -0.000003845 0.000000524 -0.000031644 13 1 -0.000001798 0.000019888 0.000007569 14 1 -0.000007039 -0.000018920 -0.000009884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053233 RMS 0.000021013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057082 RMS 0.000021408 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.01D-06 DEPred=-6.34D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 5.0454D-01 1.0123D-01 Trust test= 1.60D+00 RLast= 3.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00152 0.01590 0.01837 0.02455 Eigenvalues --- 0.03108 0.03389 0.07008 0.07228 0.07311 Eigenvalues --- 0.07393 0.15985 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.16091 0.16498 Eigenvalues --- 0.21990 0.22005 0.23112 0.33579 0.33617 Eigenvalues --- 0.33645 0.33739 0.33774 0.34046 0.34860 Eigenvalues --- 0.35703 0.35867 0.38714 0.43616 0.57346 Eigenvalues --- 0.64103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.13494194D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.41376 -5.08813 1.01946 0.99232 -0.33741 Iteration 1 RMS(Cart)= 0.01403483 RMS(Int)= 0.00016670 Iteration 2 RMS(Cart)= 0.00017707 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07958 -0.00002 -0.00020 0.00012 -0.00008 2.07949 R2 2.07402 -0.00004 -0.00001 0.00007 0.00005 2.07407 R3 2.07970 -0.00003 -0.00007 0.00009 0.00002 2.07972 R4 2.80596 -0.00004 0.00003 0.00004 0.00007 2.80604 R5 2.04298 -0.00001 0.00011 -0.00002 0.00008 2.04306 R6 2.53502 -0.00006 0.00001 0.00003 0.00004 2.53506 R7 2.52875 -0.00004 0.00000 -0.00001 -0.00002 2.52873 R8 1.93623 0.00000 0.00004 0.00000 0.00004 1.93626 R9 2.04534 -0.00001 0.00008 0.00001 0.00009 2.04543 R10 2.81113 -0.00002 -0.00004 0.00003 -0.00001 2.81112 R11 2.07194 -0.00002 -0.00003 0.00001 -0.00003 2.07191 R12 2.07959 -0.00001 0.00019 -0.00001 0.00018 2.07978 R13 2.07977 0.00000 -0.00019 0.00009 -0.00010 2.07967 A1 1.87306 0.00002 -0.00042 0.00010 -0.00032 1.87274 A2 1.87587 0.00000 -0.00002 0.00001 -0.00001 1.87586 A3 1.95025 -0.00003 0.00046 -0.00012 0.00035 1.95059 A4 1.87422 -0.00001 0.00029 -0.00006 0.00023 1.87445 A5 1.93802 0.00000 -0.00005 0.00005 -0.00001 1.93801 A6 1.94856 0.00002 -0.00027 0.00003 -0.00024 1.94832 A7 2.05120 0.00001 -0.00021 0.00008 -0.00013 2.05107 A8 2.14380 -0.00003 0.00027 -0.00010 0.00017 2.14397 A9 2.08818 0.00001 -0.00005 0.00001 -0.00004 2.08814 A10 2.21850 -0.00002 0.00008 -0.00003 0.00005 2.21855 A11 2.02828 0.00001 -0.00009 0.00006 -0.00002 2.02825 A12 2.03641 0.00001 0.00001 -0.00003 -0.00002 2.03639 A13 2.12040 0.00000 -0.00002 0.00000 -0.00001 2.12039 A14 2.11549 0.00000 0.00031 0.00008 0.00039 2.11588 A15 2.04726 0.00000 -0.00028 -0.00008 -0.00036 2.04689 A16 1.98763 0.00000 0.00025 0.00013 0.00037 1.98800 A17 1.92790 0.00001 0.00001 0.00008 0.00009 1.92799 A18 1.93328 -0.00002 -0.00024 -0.00019 -0.00043 1.93285 A19 1.86553 0.00000 0.00049 0.00016 0.00065 1.86618 A20 1.87417 0.00000 -0.00060 -0.00021 -0.00082 1.87335 A21 1.87014 0.00000 0.00010 0.00005 0.00015 1.87029 D1 2.11804 -0.00002 -0.00091 -0.00114 -0.00205 2.11599 D2 -1.02521 -0.00001 0.00049 -0.00151 -0.00102 -1.02623 D3 0.02737 -0.00002 -0.00066 -0.00121 -0.00187 0.02550 D4 -3.11588 -0.00002 0.00075 -0.00159 -0.00084 -3.11672 D5 -2.06364 -0.00002 -0.00081 -0.00119 -0.00199 -2.06564 D6 1.07629 -0.00002 0.00060 -0.00156 -0.00096 1.07533 D7 -0.00294 -0.00001 0.00209 0.00005 0.00214 -0.00080 D8 3.13974 -0.00001 0.00275 -0.00026 0.00249 -3.14095 D9 3.13696 0.00000 0.00353 -0.00034 0.00319 3.14015 D10 -0.00355 -0.00001 0.00419 -0.00064 0.00354 -0.00001 D11 0.00271 -0.00003 0.00254 -0.00013 0.00241 0.00512 D12 3.13515 -0.00004 0.00342 0.00045 0.00387 3.13901 D13 -3.13997 -0.00003 0.00188 0.00017 0.00205 -3.13791 D14 -0.00753 -0.00003 0.00275 0.00075 0.00351 -0.00402 D15 0.20160 -0.00003 -0.02926 -0.00873 -0.03798 0.16361 D16 2.30094 -0.00001 -0.02844 -0.00838 -0.03682 2.26412 D17 -1.91294 -0.00002 -0.02847 -0.00839 -0.03686 -1.94980 D18 -2.94878 -0.00003 -0.02842 -0.00817 -0.03659 -2.98537 D19 -0.84944 -0.00001 -0.02760 -0.00782 -0.03543 -0.88486 D20 1.21987 -0.00002 -0.02763 -0.00784 -0.03546 1.18441 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.051728 0.001800 NO RMS Displacement 0.014035 0.001200 NO Predicted change in Energy=-3.825113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039458 -0.662146 -0.283740 2 1 0 -1.766619 -0.913388 -1.319772 3 1 0 -3.124868 -0.500798 -0.262040 4 1 0 -1.825495 -1.544838 0.337760 5 6 0 -1.312263 0.538157 0.201399 6 1 0 -1.903536 1.382239 0.528191 7 7 0 0.026600 0.608384 0.247441 8 6 0 0.897852 -0.340259 -0.115370 9 1 0 0.421892 1.485233 0.600625 10 1 0 0.565577 -1.295029 -0.502134 11 6 0 2.365392 -0.120015 -0.011839 12 1 0 2.640477 0.794753 0.526345 13 1 0 2.844059 -0.958634 0.516228 14 1 0 2.822378 -0.062434 -1.011327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100421 0.000000 3 H 1.097551 1.770273 0.000000 4 H 1.100539 1.774714 1.771482 0.000000 5 C 1.484890 2.151135 2.140032 2.149620 0.000000 6 H 2.203910 2.950189 2.379484 2.934303 1.081143 7 N 2.482941 2.826231 3.379586 2.841615 1.341494 8 C 2.959688 2.979675 4.028592 3.012134 2.399284 9 H 3.384019 3.772385 4.155480 3.781689 2.015845 10 H 2.689692 2.500663 3.782569 2.546576 2.716949 11 C 4.446408 4.406092 5.509133 4.440256 3.742166 12 H 4.967956 5.074287 5.961477 5.045211 3.974367 13 H 4.957478 4.962992 6.036837 4.709588 4.428827 14 H 4.952422 4.677408 6.010268 5.061648 4.350479 6 7 8 9 10 6 H 0.000000 7 N 2.098355 0.000000 8 C 3.350961 1.338146 0.000000 9 H 2.328834 1.024626 2.017822 0.000000 10 H 3.784950 2.115500 1.082395 2.994425 0.000000 11 C 4.557647 2.463279 1.487582 2.594056 2.204627 12 H 4.581833 2.635314 2.176418 2.324737 3.119322 13 H 5.293343 3.235099 2.137528 3.441875 2.518274 14 H 5.176046 3.138609 2.140964 3.279633 2.621396 11 12 13 14 11 C 0.000000 12 H 1.096410 0.000000 13 H 1.100572 1.765195 0.000000 14 H 1.100513 1.769828 1.771177 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 2.073047 -0.620383 -0.000041 2 1 0 1.834525 -1.245563 0.873564 3 1 0 3.152028 -0.421050 0.026079 4 1 0 1.870852 -1.219810 -0.900592 5 6 0 1.296889 0.645507 0.000532 6 1 0 1.853209 1.572534 0.000869 7 7 0 -0.044245 0.676564 -0.000068 8 6 0 -0.876161 -0.371551 -0.002078 9 1 0 -0.475383 1.606069 -0.000170 10 1 0 -0.504720 -1.388212 0.001267 11 6 0 -2.351982 -0.184881 0.000776 12 1 0 -2.668884 0.852538 -0.158752 13 1 0 -2.817662 -0.787866 -0.793459 14 1 0 -2.785009 -0.516744 0.956540 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2600777 2.5992673 2.2846068 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 115.6575720791 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002153 0.000066 -0.000001 Ang= -0.25 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) = 0.236253788422E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0013 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 0.000002935 0.000018149 0.000015039 2 1 0.000026004 0.000037440 0.000006314 3 1 0.000053294 -0.000018072 0.000051493 4 1 -0.000013802 0.000016059 -0.000042122 5 6 0.000011806 0.000021050 -0.000115640 6 1 0.000020298 -0.000026377 0.000003883 7 7 -0.000028893 -0.000078981 0.000069305 8 6 -0.000032445 0.000038929 -0.000025709 9 1 -0.000001617 -0.000010952 0.000009963 10 1 -0.000000984 -0.000003175 0.000045366 11 6 -0.000016312 -0.000010524 0.000059513 12 1 -0.000008359 -0.000004752 -0.000035157 13 1 -0.000004992 0.000035970 -0.000007588 14 1 -0.000006933 -0.000014763 -0.000034660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115640 RMS 0.000034945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100081 RMS 0.000037735 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.31D-06 DEPred=-3.83D-07 R= 8.64D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 5.0454D-01 2.6994D-01 Trust test= 8.64D+00 RLast= 9.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00089 0.01592 0.01827 0.02429 Eigenvalues --- 0.03141 0.04110 0.07031 0.07232 0.07329 Eigenvalues --- 0.07393 0.15985 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16010 0.16011 0.16122 0.16978 Eigenvalues --- 0.21992 0.22025 0.23580 0.33573 0.33614 Eigenvalues --- 0.33681 0.33746 0.33894 0.34052 0.35006 Eigenvalues --- 0.35684 0.35857 0.38117 0.43623 0.57342 Eigenvalues --- 0.64770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.63867201D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.62821 -5.84407 0.00000 2.65437 -0.43851 Iteration 1 RMS(Cart)= 0.04623666 RMS(Int)= 0.00182844 Iteration 2 RMS(Cart)= 0.00191275 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07949 -0.00001 -0.00021 0.00012 -0.00009 2.07940 R2 2.07407 -0.00005 -0.00005 -0.00001 -0.00006 2.07401 R3 2.07972 -0.00004 -0.00011 0.00006 -0.00005 2.07967 R4 2.80604 -0.00009 -0.00023 0.00036 0.00014 2.80617 R5 2.04306 -0.00003 0.00012 -0.00006 0.00006 2.04312 R6 2.53506 -0.00010 -0.00024 0.00036 0.00012 2.53518 R7 2.52873 -0.00008 -0.00030 0.00023 -0.00007 2.52866 R8 1.93626 -0.00001 0.00009 -0.00002 0.00007 1.93633 R9 2.04543 -0.00001 0.00017 0.00005 0.00022 2.04565 R10 2.81112 -0.00004 -0.00017 0.00007 -0.00010 2.81102 R11 2.07191 -0.00002 -0.00017 -0.00003 -0.00020 2.07172 R12 2.07978 -0.00003 0.00035 -0.00004 0.00031 2.08009 R13 2.07967 0.00003 -0.00013 0.00011 -0.00002 2.07965 A1 1.87274 0.00005 -0.00023 0.00006 -0.00017 1.87256 A2 1.87586 0.00001 0.00000 -0.00002 -0.00003 1.87584 A3 1.95059 -0.00007 0.00016 -0.00009 0.00007 1.95067 A4 1.87445 -0.00002 0.00038 -0.00026 0.00011 1.87456 A5 1.93801 -0.00001 -0.00005 0.00005 0.00000 1.93802 A6 1.94832 0.00004 -0.00025 0.00025 0.00000 1.94832 A7 2.05107 0.00003 -0.00008 -0.00002 -0.00010 2.05097 A8 2.14397 -0.00006 -0.00004 0.00015 0.00011 2.14408 A9 2.08814 0.00003 0.00012 -0.00013 -0.00001 2.08814 A10 2.21855 -0.00004 -0.00027 0.00034 0.00007 2.21862 A11 2.02825 0.00002 0.00016 -0.00014 0.00001 2.02827 A12 2.03639 0.00002 0.00011 -0.00020 -0.00009 2.03630 A13 2.12039 0.00000 -0.00011 0.00021 0.00010 2.12049 A14 2.11588 -0.00001 0.00100 0.00005 0.00104 2.11692 A15 2.04689 0.00001 -0.00086 -0.00025 -0.00111 2.04578 A16 1.98800 0.00000 0.00106 0.00007 0.00113 1.98913 A17 1.92799 0.00003 0.00058 0.00029 0.00086 1.92885 A18 1.93285 -0.00004 -0.00170 -0.00033 -0.00202 1.93082 A19 1.86618 0.00000 0.00181 0.00040 0.00221 1.86839 A20 1.87335 0.00001 -0.00213 -0.00048 -0.00261 1.87074 A21 1.87029 0.00000 0.00040 0.00006 0.00046 1.87074 D1 2.11599 -0.00001 -0.01247 0.00263 -0.00984 2.10615 D2 -1.02623 -0.00002 -0.01014 0.00194 -0.00820 -1.03443 D3 0.02550 -0.00002 -0.01225 0.00258 -0.00967 0.01583 D4 -3.11672 -0.00003 -0.00992 0.00190 -0.00802 -3.12475 D5 -2.06564 -0.00002 -0.01253 0.00271 -0.00982 -2.07546 D6 1.07533 -0.00002 -0.01021 0.00203 -0.00818 1.06715 D7 -0.00080 -0.00003 0.00440 -0.00114 0.00325 0.00245 D8 -3.14095 -0.00004 0.00483 -0.00172 0.00311 -3.13784 D9 3.14015 -0.00003 0.00677 -0.00184 0.00493 -3.13811 D10 -0.00001 -0.00004 0.00721 -0.00241 0.00479 0.00479 D11 0.00512 -0.00007 0.00207 -0.00153 0.00054 0.00566 D12 3.13901 -0.00006 0.00619 -0.00068 0.00551 -3.13866 D13 -3.13791 -0.00005 0.00163 -0.00096 0.00067 -3.13724 D14 -0.00402 -0.00005 0.00576 -0.00011 0.00565 0.00163 D15 0.16361 -0.00003 -0.10242 -0.01737 -0.11979 0.04383 D16 2.26412 -0.00001 -0.09892 -0.01660 -0.11551 2.14860 D17 -1.94980 -0.00001 -0.09913 -0.01655 -0.11567 -2.06547 D18 -2.98537 -0.00003 -0.09845 -0.01655 -0.11501 -3.10038 D19 -0.88486 -0.00001 -0.09495 -0.01578 -0.11073 -0.99560 D20 1.18441 -0.00001 -0.09517 -0.01573 -0.11090 1.07351 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.171777 0.001800 NO RMS Displacement 0.046229 0.001200 NO Predicted change in Energy=-7.264444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039426 -0.659503 -0.290714 2 1 0 -1.774839 -0.884971 -1.334736 3 1 0 -3.125202 -0.503238 -0.255831 4 1 0 -1.816449 -1.555770 0.307710 5 6 0 -1.312741 0.532056 0.216465 6 1 0 -1.904520 1.369268 0.559702 7 7 0 0.026179 0.603372 0.260995 8 6 0 0.898100 -0.335184 -0.125529 9 1 0 0.420965 1.472580 0.633228 10 1 0 0.566546 -1.281306 -0.533894 11 6 0 2.365648 -0.119051 -0.014471 12 1 0 2.641454 0.838358 0.442893 13 1 0 2.827443 -0.912050 0.593408 14 1 0 2.838829 -0.153334 -1.007462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100373 0.000000 3 H 1.097518 1.770094 0.000000 4 H 1.100511 1.774636 1.771507 0.000000 5 C 1.484963 2.151214 2.140073 2.149666 0.000000 6 H 2.203933 2.947423 2.379377 2.937193 1.081174 7 N 2.483136 2.829345 3.379778 2.838901 1.341557 8 C 2.959988 2.984804 4.028918 3.007707 2.399351 9 H 3.384225 3.775247 4.155670 3.779271 2.015941 10 H 2.690142 2.506095 3.783082 2.542104 2.717174 11 C 4.446693 4.412864 5.509563 4.433723 3.742702 12 H 4.969146 5.062951 5.961747 5.061919 3.972499 13 H 4.952966 4.989937 6.026800 4.696992 4.400983 14 H 4.956542 4.682770 6.021383 5.036677 4.382156 6 7 8 9 10 6 H 0.000000 7 N 2.098433 0.000000 8 C 3.351026 1.338109 0.000000 9 H 2.328940 1.024664 2.017767 0.000000 10 H 3.785189 2.115622 1.082514 2.994538 0.000000 11 C 4.558410 2.463918 1.487529 2.595110 2.203952 12 H 4.578361 2.632104 2.177060 2.317118 3.122873 13 H 5.253286 3.202199 2.138225 3.388094 2.553197 14 H 5.222421 3.176883 2.139464 3.343879 2.580670 11 12 13 14 11 C 0.000000 12 H 1.096305 0.000000 13 H 1.100735 1.766684 0.000000 14 H 1.100503 1.768033 1.771599 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 2.073076 -0.620701 -0.001421 2 1 0 1.841223 -1.242573 0.876270 3 1 0 3.152229 -0.421517 0.015827 4 1 0 1.863873 -1.223439 -0.898118 5 6 0 1.297147 0.645414 0.000365 6 1 0 1.853773 1.572291 0.002378 7 7 0 -0.044041 0.676903 0.000723 8 6 0 -0.876347 -0.370856 0.002212 9 1 0 -0.474911 1.606571 -0.001448 10 1 0 -0.505360 -1.387795 0.008530 11 6 0 -2.352235 -0.185147 -0.001302 12 1 0 -2.669066 0.863294 -0.048985 13 1 0 -2.803543 -0.698262 -0.864234 14 1 0 -2.799771 -0.619150 0.905594 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2566615 2.5988242 2.2841803 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 115.6537970066 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006873 0.000110 0.000021 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) = 0.236182258902E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0013 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 0.000047574 0.000064655 0.000027680 2 1 0.000056001 0.000042702 -0.000009476 3 1 0.000039385 -0.000016201 0.000066662 4 1 -0.000025756 0.000007875 -0.000032103 5 6 0.000037764 0.000021780 -0.000181907 6 1 0.000039076 -0.000061715 0.000047547 7 7 -0.000033716 -0.000095193 0.000061384 8 6 -0.000086270 0.000018766 -0.000044672 9 1 -0.000010752 -0.000011404 -0.000017800 10 1 -0.000025054 0.000006180 0.000090170 11 6 -0.000012442 -0.000027154 0.000088868 12 1 -0.000038072 0.000013072 -0.000021025 13 1 0.000001246 0.000043213 -0.000043776 14 1 0.000011016 -0.000006576 -0.000031551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181907 RMS 0.000051587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194096 RMS 0.000059170 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.15D-06 DEPred=-7.26D-07 R= 9.85D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4584D-01 Trust test= 9.85D+00 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00080 0.01591 0.01808 0.02370 Eigenvalues --- 0.03114 0.03820 0.07012 0.07229 0.07338 Eigenvalues --- 0.07396 0.15982 0.15995 0.16000 0.16000 Eigenvalues --- 0.16005 0.16010 0.16043 0.16136 0.16938 Eigenvalues --- 0.22009 0.22112 0.23676 0.33558 0.33613 Eigenvalues --- 0.33675 0.33745 0.33871 0.34044 0.34930 Eigenvalues --- 0.35649 0.35808 0.37559 0.43631 0.57342 Eigenvalues --- 0.65077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.80180316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73517 -1.98607 1.21166 -1.50598 1.54521 Iteration 1 RMS(Cart)= 0.01606515 RMS(Int)= 0.00019897 Iteration 2 RMS(Cart)= 0.00020701 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07940 0.00001 -0.00003 0.00009 0.00007 2.07947 R2 2.07401 -0.00004 -0.00028 0.00011 -0.00017 2.07383 R3 2.07967 -0.00003 -0.00022 0.00008 -0.00014 2.07953 R4 2.80617 -0.00015 -0.00022 0.00001 -0.00021 2.80596 R5 2.04312 -0.00005 -0.00012 -0.00004 -0.00015 2.04297 R6 2.53518 -0.00019 -0.00015 -0.00003 -0.00018 2.53500 R7 2.52866 -0.00014 -0.00015 -0.00001 -0.00016 2.52850 R8 1.93633 -0.00002 -0.00001 -0.00003 -0.00004 1.93629 R9 2.04565 -0.00003 0.00000 -0.00004 -0.00004 2.04562 R10 2.81102 -0.00004 -0.00015 0.00012 -0.00003 2.81100 R11 2.07172 -0.00001 -0.00016 0.00009 -0.00007 2.07164 R12 2.08009 -0.00005 -0.00011 -0.00005 -0.00016 2.07993 R13 2.07965 0.00003 0.00015 -0.00001 0.00014 2.07979 A1 1.87256 0.00007 0.00063 0.00015 0.00078 1.87335 A2 1.87584 0.00002 0.00000 0.00002 0.00001 1.87585 A3 1.95067 -0.00010 -0.00082 -0.00014 -0.00096 1.94971 A4 1.87456 -0.00003 -0.00039 -0.00018 -0.00058 1.87399 A5 1.93802 -0.00001 -0.00002 0.00001 -0.00001 1.93801 A6 1.94832 0.00006 0.00062 0.00015 0.00076 1.94909 A7 2.05097 0.00006 0.00020 0.00005 0.00026 2.05122 A8 2.14408 -0.00009 -0.00035 0.00001 -0.00034 2.14374 A9 2.08814 0.00003 0.00015 -0.00006 0.00009 2.08823 A10 2.21862 -0.00007 -0.00019 0.00002 -0.00018 2.21844 A11 2.02827 0.00003 0.00013 -0.00003 0.00010 2.02837 A12 2.03630 0.00004 0.00006 0.00002 0.00008 2.03638 A13 2.12049 0.00000 0.00004 -0.00001 0.00003 2.12052 A14 2.11692 -0.00008 0.00015 -0.00046 -0.00030 2.11661 A15 2.04578 0.00008 -0.00020 0.00047 0.00028 2.04605 A16 1.98913 -0.00006 0.00026 -0.00061 -0.00035 1.98878 A17 1.92885 0.00005 0.00065 0.00030 0.00095 1.92980 A18 1.93082 -0.00001 -0.00102 0.00036 -0.00067 1.93016 A19 1.86839 0.00002 0.00066 0.00024 0.00090 1.86928 A20 1.87074 0.00002 -0.00063 -0.00014 -0.00077 1.86996 A21 1.87074 -0.00002 0.00010 -0.00014 -0.00004 1.87070 D1 2.10615 0.00000 -0.01104 -0.00185 -0.01289 2.09326 D2 -1.03443 -0.00002 -0.01097 -0.00233 -0.01330 -1.04773 D3 0.01583 -0.00002 -0.01128 -0.00196 -0.01323 0.00260 D4 -3.12475 -0.00003 -0.01121 -0.00243 -0.01364 -3.13839 D5 -2.07546 -0.00001 -0.01118 -0.00183 -0.01301 -2.08846 D6 1.06715 -0.00002 -0.01111 -0.00230 -0.01342 1.05373 D7 0.00245 -0.00005 -0.00109 -0.00034 -0.00144 0.00101 D8 -3.13784 -0.00006 -0.00185 -0.00049 -0.00234 -3.14018 D9 -3.13811 -0.00007 -0.00103 -0.00083 -0.00186 -3.13996 D10 0.00479 -0.00008 -0.00179 -0.00098 -0.00276 0.00203 D11 0.00566 -0.00008 -0.00483 0.00028 -0.00456 0.00110 D12 -3.13866 -0.00006 -0.00347 0.00116 -0.00230 -3.14096 D13 -3.13724 -0.00006 -0.00407 0.00042 -0.00365 -3.14089 D14 0.00163 -0.00005 -0.00270 0.00131 -0.00140 0.00023 D15 0.04383 -0.00003 -0.03013 -0.00345 -0.03358 0.01025 D16 2.14860 -0.00001 -0.02862 -0.00334 -0.03196 2.11664 D17 -2.06547 0.00000 -0.02873 -0.00310 -0.03183 -2.09730 D18 -3.10038 -0.00002 -0.02882 -0.00260 -0.03142 -3.13179 D19 -0.99560 0.00000 -0.02731 -0.00249 -0.02980 -1.02540 D20 1.07351 0.00001 -0.02742 -0.00225 -0.02967 1.04384 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.055052 0.001800 NO RMS Displacement 0.016066 0.001200 NO Predicted change in Energy=-1.750931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038949 -0.657732 -0.294722 2 1 0 -1.783257 -0.868071 -1.344139 3 1 0 -3.124937 -0.507195 -0.246624 4 1 0 -1.806229 -1.560748 0.289546 5 6 0 -1.312714 0.530740 0.219962 6 1 0 -1.904492 1.365745 0.568285 7 7 0 0.026110 0.601483 0.265478 8 6 0 0.897734 -0.335619 -0.124934 9 1 0 0.421040 1.469146 0.641087 10 1 0 0.565926 -1.281373 -0.533892 11 6 0 2.365274 -0.119073 -0.014781 12 1 0 2.640919 0.851175 0.414681 13 1 0 2.824290 -0.894785 0.616891 14 1 0 2.841273 -0.182467 -1.005072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100408 0.000000 3 H 1.097426 1.770558 0.000000 4 H 1.100439 1.774615 1.771000 0.000000 5 C 1.484851 2.150464 2.139898 2.150052 0.000000 6 H 2.203933 2.943128 2.379384 2.941380 1.081094 7 N 2.482724 2.832714 3.379424 2.834306 1.341464 8 C 2.959171 2.992938 4.028166 2.997357 2.399085 9 H 3.383918 3.776590 4.155467 3.776846 2.015901 10 H 2.689146 2.519123 3.782108 2.526503 2.716861 11 C 4.445864 4.420238 5.508794 4.424080 3.742320 12 H 4.968020 5.061876 5.960502 5.060648 3.971374 13 H 4.953618 5.007578 6.024050 4.689602 4.393686 14 H 4.954498 4.687356 6.022986 5.017467 4.389190 6 7 8 9 10 6 H 0.000000 7 N 2.098336 0.000000 8 C 3.350770 1.338025 0.000000 9 H 2.328968 1.024642 2.017722 0.000000 10 H 3.784837 2.115547 1.082494 2.994482 0.000000 11 C 4.558021 2.463623 1.487515 2.594735 2.204104 12 H 4.577023 2.630938 2.176777 2.315385 3.123003 13 H 5.241539 3.192510 2.138829 3.371107 2.563973 14 H 5.233995 3.186538 2.139029 3.360832 2.570372 11 12 13 14 11 C 0.000000 12 H 1.096266 0.000000 13 H 1.100651 1.767170 0.000000 14 H 1.100578 1.767557 1.771567 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 2.072572 -0.620759 -0.000414 2 1 0 1.849595 -1.235027 0.884941 3 1 0 3.151808 -0.421810 0.003013 4 1 0 1.853785 -1.230950 -0.889664 5 6 0 1.297080 0.645494 0.000145 6 1 0 1.853706 1.572279 0.001190 7 7 0 -0.044015 0.676922 0.000092 8 6 0 -0.876036 -0.370958 0.000636 9 1 0 -0.475010 1.606510 -0.000787 10 1 0 -0.504852 -1.387822 0.002211 11 6 0 -2.351897 -0.185121 -0.000306 12 1 0 -2.668235 0.864450 -0.011718 13 1 0 -2.801946 -0.668409 -0.880830 14 1 0 -2.801056 -0.649608 0.890637 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2555242 2.5997518 2.2848625 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 115.6608171096 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001670 -0.000115 0.000017 Ang= -0.19 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) = 0.236155965574E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0013 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 0.000017962 0.000023944 0.000002911 2 1 0.000021640 0.000008922 -0.000015373 3 1 -0.000009384 -0.000005378 0.000022270 4 1 -0.000010128 -0.000010259 0.000000241 5 6 -0.000011537 0.000017385 -0.000053519 6 1 0.000007810 -0.000019913 0.000025656 7 7 -0.000010468 0.000003330 0.000030139 8 6 0.000003509 -0.000060062 -0.000017394 9 1 -0.000004052 0.000005961 -0.000017549 10 1 -0.000003299 0.000020163 0.000020737 11 6 -0.000001040 -0.000016696 0.000028733 12 1 0.000002333 0.000025564 -0.000000229 13 1 -0.000007832 0.000012032 -0.000024280 14 1 0.000004485 -0.000004993 -0.000002341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060062 RMS 0.000019331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028853 RMS 0.000013721 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.63D-06 DEPred=-1.75D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 8.4853D-01 2.5165D-01 Trust test= 1.50D+00 RLast= 8.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00078 0.01487 0.01608 0.01812 Eigenvalues --- 0.02389 0.03142 0.06930 0.07221 0.07300 Eigenvalues --- 0.07404 0.15526 0.15980 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16052 0.16232 Eigenvalues --- 0.21877 0.22012 0.22689 0.33503 0.33582 Eigenvalues --- 0.33615 0.33743 0.33746 0.34052 0.34844 Eigenvalues --- 0.35675 0.35812 0.36479 0.43613 0.57332 Eigenvalues --- 0.62489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.24750177D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29782 -0.17298 -0.76350 1.19301 -0.55434 Iteration 1 RMS(Cart)= 0.00408479 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07947 0.00002 0.00005 0.00003 0.00008 2.07955 R2 2.07383 0.00001 -0.00004 0.00006 0.00002 2.07385 R3 2.07953 0.00001 -0.00002 0.00003 0.00001 2.07954 R4 2.80596 -0.00003 -0.00008 0.00003 -0.00005 2.80592 R5 2.04297 -0.00001 -0.00007 0.00002 -0.00005 2.04292 R6 2.53500 -0.00002 -0.00005 0.00005 0.00000 2.53500 R7 2.52850 0.00001 -0.00004 0.00010 0.00005 2.52855 R8 1.93629 0.00000 -0.00002 0.00001 -0.00001 1.93628 R9 2.04562 -0.00002 -0.00002 -0.00006 -0.00008 2.04553 R10 2.81100 0.00000 -0.00002 0.00005 0.00003 2.81103 R11 2.07164 0.00002 -0.00002 0.00009 0.00008 2.07172 R12 2.07993 -0.00003 -0.00007 -0.00005 -0.00011 2.07982 R13 2.07979 0.00000 0.00006 -0.00003 0.00003 2.07982 A1 1.87335 0.00002 0.00025 0.00006 0.00030 1.87365 A2 1.87585 0.00000 0.00002 0.00000 0.00002 1.87587 A3 1.94971 -0.00003 -0.00029 -0.00004 -0.00033 1.94938 A4 1.87399 -0.00001 -0.00018 -0.00008 -0.00026 1.87373 A5 1.93801 0.00000 -0.00001 0.00002 0.00001 1.93802 A6 1.94909 0.00002 0.00022 0.00004 0.00026 1.94935 A7 2.05122 0.00001 0.00010 -0.00003 0.00007 2.05130 A8 2.14374 -0.00002 -0.00012 0.00003 -0.00009 2.14364 A9 2.08823 0.00001 0.00002 0.00000 0.00002 2.08824 A10 2.21844 -0.00001 -0.00004 0.00002 -0.00002 2.21842 A11 2.02837 0.00000 0.00002 -0.00003 -0.00001 2.02835 A12 2.03638 0.00001 0.00002 0.00001 0.00003 2.03641 A13 2.12052 0.00000 0.00003 -0.00004 -0.00001 2.12051 A14 2.11661 -0.00002 -0.00013 -0.00004 -0.00016 2.11645 A15 2.04605 0.00002 0.00010 0.00007 0.00017 2.04623 A16 1.98878 0.00000 -0.00014 0.00008 -0.00006 1.98871 A17 1.92980 0.00000 0.00028 -0.00006 0.00022 1.93002 A18 1.93016 0.00000 -0.00017 0.00002 -0.00015 1.93001 A19 1.86928 0.00001 0.00025 0.00007 0.00032 1.86960 A20 1.86996 0.00000 -0.00021 -0.00001 -0.00022 1.86974 A21 1.87070 -0.00001 -0.00001 -0.00011 -0.00012 1.87059 D1 2.09326 0.00000 -0.00184 -0.00058 -0.00242 2.09084 D2 -1.04773 0.00000 -0.00227 -0.00073 -0.00299 -1.05072 D3 0.00260 0.00000 -0.00196 -0.00064 -0.00259 0.00001 D4 -3.13839 -0.00001 -0.00238 -0.00078 -0.00316 -3.14156 D5 -2.08846 0.00000 -0.00187 -0.00058 -0.00245 -2.09091 D6 1.05373 -0.00001 -0.00230 -0.00072 -0.00302 1.05071 D7 0.00101 -0.00002 -0.00079 -0.00009 -0.00088 0.00013 D8 -3.14018 -0.00002 -0.00113 -0.00016 -0.00129 -3.14147 D9 -3.13996 -0.00003 -0.00122 -0.00024 -0.00147 -3.14143 D10 0.00203 -0.00003 -0.00156 -0.00031 -0.00187 0.00016 D11 0.00110 -0.00001 -0.00156 0.00029 -0.00127 -0.00017 D12 -3.14096 -0.00001 -0.00090 0.00009 -0.00081 3.14141 D13 -3.14089 -0.00001 -0.00122 0.00036 -0.00087 3.14143 D14 0.00023 -0.00001 -0.00056 0.00015 -0.00041 -0.00017 D15 0.01025 -0.00001 -0.00820 0.00011 -0.00809 0.00215 D16 2.11664 0.00000 -0.00776 0.00021 -0.00756 2.10909 D17 -2.09730 0.00000 -0.00770 0.00005 -0.00766 -2.10496 D18 -3.13179 -0.00001 -0.00756 -0.00009 -0.00765 -3.13945 D19 -1.02540 0.00001 -0.00713 0.00001 -0.00712 -1.03251 D20 1.04384 0.00000 -0.00707 -0.00015 -0.00721 1.03663 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013854 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-1.706962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038883 -0.657197 -0.295893 2 1 0 -1.785152 -0.863653 -1.346601 3 1 0 -3.124926 -0.508036 -0.244662 4 1 0 -1.804028 -1.561982 0.284783 5 6 0 -1.312724 0.530382 0.220888 6 1 0 -1.904469 1.364585 0.571100 7 7 0 0.026103 0.600952 0.266605 8 6 0 0.897674 -0.335945 -0.124509 9 1 0 0.421072 1.468406 0.642638 10 1 0 0.565788 -1.281740 -0.533193 11 6 0 2.365216 -0.119031 -0.014882 12 1 0 2.640792 0.854452 0.407350 13 1 0 2.823760 -0.890193 0.622573 14 1 0 2.841762 -0.189771 -1.004431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100450 0.000000 3 H 1.097435 1.770798 0.000000 4 H 1.100444 1.774664 1.770843 0.000000 5 C 1.484827 2.150243 2.139889 2.150221 0.000000 6 H 2.203939 2.942254 2.379431 2.942255 1.081067 7 N 2.482641 2.833398 3.379383 2.833371 1.341464 8 C 2.959044 2.994920 4.028072 2.994976 2.399100 9 H 3.383844 3.776638 4.155445 3.776557 2.015889 10 H 2.688992 2.522569 3.781962 2.522627 2.716842 11 C 4.445748 4.421934 5.508701 4.422047 3.742268 12 H 4.967795 5.061345 5.960285 5.060691 3.971156 13 H 4.954105 5.012028 6.023703 4.688478 4.392025 14 H 4.953908 4.688234 6.023280 5.012823 4.390875 6 7 8 9 10 6 H 0.000000 7 N 2.098324 0.000000 8 C 3.350774 1.338052 0.000000 9 H 2.328957 1.024635 2.017758 0.000000 10 H 3.784795 2.115530 1.082450 2.994465 0.000000 11 C 4.557928 2.463547 1.487531 2.594607 2.204196 12 H 4.576729 2.630717 2.176782 2.315050 3.123072 13 H 5.238590 3.190158 2.138955 3.366942 2.566620 14 H 5.236892 3.188842 2.138950 3.364837 2.567980 11 12 13 14 11 C 0.000000 12 H 1.096308 0.000000 13 H 1.100591 1.767366 0.000000 14 H 1.100595 1.767461 1.771456 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 2.072502 -0.620743 0.000003 2 1 0 1.851498 -1.233033 0.887274 3 1 0 3.151762 -0.421846 0.000136 4 1 0 1.851608 -1.232884 -0.887390 5 6 0 1.297080 0.645525 0.000039 6 1 0 1.853665 1.572304 0.000179 7 7 0 -0.044017 0.676891 -0.000058 8 6 0 -0.875990 -0.371062 -0.000059 9 1 0 -0.475041 1.606459 -0.000137 10 1 0 -0.504747 -1.387859 -0.000134 11 6 0 -2.351848 -0.185072 0.000053 12 1 0 -2.668024 0.864651 -0.002025 13 1 0 -2.801827 -0.660727 -0.884579 14 1 0 -2.801238 -0.657199 0.886874 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2554391 2.5998819 2.2849583 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 115.6616071421 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 -0.000028 0.000003 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) = 0.236154122247E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0013 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 0.000006145 0.000006458 -0.000003489 2 1 0.000001748 0.000000275 -0.000000218 3 1 -0.000004181 -0.000000780 0.000002800 4 1 -0.000001792 -0.000002241 0.000001482 5 6 0.000004673 -0.000006150 -0.000002527 6 1 -0.000000313 -0.000000367 0.000003418 7 7 -0.000004162 0.000001023 -0.000001309 8 6 0.000005136 -0.000012219 0.000005360 9 1 0.000000742 0.000001004 -0.000004852 10 1 0.000001605 0.000010831 -0.000000168 11 6 -0.000008939 0.000002023 0.000001428 12 1 0.000002171 0.000002432 -0.000001208 13 1 -0.000003213 -0.000001938 -0.000001383 14 1 0.000000382 -0.000000351 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012219 RMS 0.000004063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009892 RMS 0.000002800 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.84D-07 DEPred=-1.71D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00082 0.01283 0.01612 0.01823 Eigenvalues --- 0.02304 0.03144 0.06919 0.07222 0.07284 Eigenvalues --- 0.07399 0.15288 0.15946 0.15999 0.16000 Eigenvalues --- 0.16003 0.16007 0.16013 0.16044 0.16233 Eigenvalues --- 0.21738 0.22010 0.22695 0.33477 0.33560 Eigenvalues --- 0.33601 0.33741 0.33777 0.34027 0.34768 Eigenvalues --- 0.35606 0.35823 0.36565 0.43610 0.57314 Eigenvalues --- 0.62674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.09042832D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19205 -0.22856 0.04086 0.04275 -0.04710 Iteration 1 RMS(Cart)= 0.00109510 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07955 0.00000 0.00001 -0.00001 0.00000 2.07955 R2 2.07385 0.00000 0.00001 0.00000 0.00002 2.07387 R3 2.07954 0.00000 0.00001 0.00000 0.00001 2.07955 R4 2.80592 0.00000 0.00000 -0.00002 -0.00001 2.80590 R5 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R6 2.53500 -0.00001 0.00001 -0.00002 -0.00001 2.53499 R7 2.52855 0.00000 0.00001 -0.00002 -0.00001 2.52854 R8 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R9 2.04553 -0.00001 -0.00001 -0.00002 -0.00003 2.04550 R10 2.81103 -0.00001 0.00001 -0.00004 -0.00003 2.81100 R11 2.07172 0.00000 0.00002 -0.00001 0.00001 2.07173 R12 2.07982 0.00000 -0.00001 0.00001 0.00000 2.07982 R13 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A1 1.87365 0.00000 0.00001 0.00001 0.00002 1.87368 A2 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A3 1.94938 0.00000 -0.00001 0.00000 -0.00001 1.94937 A4 1.87373 0.00000 -0.00002 -0.00001 -0.00003 1.87370 A5 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A6 1.94935 0.00000 0.00001 0.00000 0.00001 1.94936 A7 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 A8 2.14364 0.00000 0.00000 0.00000 0.00000 2.14365 A9 2.08824 0.00000 0.00000 0.00000 -0.00001 2.08824 A10 2.21842 0.00000 0.00001 -0.00002 -0.00001 2.21841 A11 2.02835 0.00000 -0.00001 0.00002 0.00001 2.02837 A12 2.03641 0.00000 0.00000 0.00000 0.00000 2.03641 A13 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A14 2.11645 0.00000 0.00000 0.00001 0.00001 2.11646 A15 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A16 1.98871 0.00000 0.00002 0.00002 0.00004 1.98876 A17 1.93002 -0.00001 0.00002 -0.00003 -0.00001 1.93000 A18 1.93001 0.00000 -0.00003 0.00000 -0.00004 1.92997 A19 1.86960 0.00000 0.00007 0.00002 0.00008 1.86969 A20 1.86974 0.00000 -0.00006 -0.00001 -0.00007 1.86967 A21 1.87059 0.00000 -0.00001 0.00001 0.00000 1.87058 D1 2.09084 0.00000 -0.00013 0.00014 0.00001 2.09085 D2 -1.05072 0.00000 -0.00017 0.00014 -0.00003 -1.05075 D3 0.00001 0.00000 -0.00014 0.00013 -0.00002 -0.00001 D4 -3.14156 0.00000 -0.00018 0.00013 -0.00005 3.14158 D5 -2.09091 0.00000 -0.00013 0.00015 0.00002 -2.09089 D6 1.05071 0.00000 -0.00017 0.00015 -0.00002 1.05069 D7 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D8 -3.14147 0.00000 -0.00003 -0.00006 -0.00009 -3.14155 D9 -3.14143 0.00000 -0.00004 -0.00008 -0.00012 -3.14155 D10 0.00016 0.00000 -0.00007 -0.00005 -0.00012 0.00003 D11 -0.00017 0.00000 0.00004 0.00009 0.00013 -0.00004 D12 3.14141 0.00000 0.00013 0.00004 0.00018 3.14159 D13 3.14143 0.00000 0.00007 0.00007 0.00014 3.14156 D14 -0.00017 0.00000 0.00016 0.00002 0.00018 0.00001 D15 0.00215 0.00000 -0.00264 -0.00015 -0.00279 -0.00063 D16 2.10909 0.00000 -0.00252 -0.00014 -0.00266 2.10643 D17 -2.10496 0.00000 -0.00255 -0.00015 -0.00269 -2.10765 D18 -3.13945 0.00000 -0.00255 -0.00020 -0.00274 3.14100 D19 -1.03251 0.00000 -0.00243 -0.00018 -0.00261 -1.03512 D20 1.03663 0.00000 -0.00245 -0.00020 -0.00265 1.03398 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004059 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-3.507696D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038857 -0.657126 -0.296071 2 1 0 -1.785232 -0.862985 -1.346924 3 1 0 -3.124913 -0.508078 -0.244607 4 1 0 -1.803882 -1.562220 0.284082 5 6 0 -1.312723 0.530217 0.221265 6 1 0 -1.904483 1.364188 0.572010 7 7 0 0.026098 0.600845 0.266892 8 6 0 0.897673 -0.335832 -0.124726 9 1 0 0.421063 1.468150 0.643271 10 1 0 0.565787 -1.281393 -0.533906 11 6 0 2.365198 -0.119001 -0.014939 12 1 0 2.640851 0.855333 0.405284 13 1 0 2.823303 -0.888953 0.624290 14 1 0 2.842106 -0.191919 -1.004155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100452 0.000000 3 H 1.097443 1.770821 0.000000 4 H 1.100449 1.774671 1.770833 0.000000 5 C 1.484820 2.150232 2.139890 2.150227 0.000000 6 H 2.203935 2.942249 2.379431 2.942258 1.081068 7 N 2.482631 2.833393 3.379380 2.833368 1.341458 8 C 2.959020 2.994935 4.028056 2.994921 2.399083 9 H 3.383839 3.776613 4.155448 3.776577 2.015892 10 H 2.688949 2.522569 3.781927 2.522558 2.716802 11 C 4.445708 4.421964 5.508670 4.421937 3.742243 12 H 4.967806 5.060935 5.960309 5.061117 3.971185 13 H 4.953929 5.012480 6.023398 4.688269 4.391262 14 H 4.953948 4.688292 6.023470 5.012234 4.391553 6 7 8 9 10 6 H 0.000000 7 N 2.098316 0.000000 8 C 3.350759 1.338047 0.000000 9 H 2.328959 1.024635 2.017752 0.000000 10 H 3.784756 2.115505 1.082434 2.994441 0.000000 11 C 4.557909 2.463534 1.487515 2.594600 2.204170 12 H 4.576766 2.630751 2.176799 2.315089 3.123070 13 H 5.237493 3.189293 2.138930 3.365568 2.567451 14 H 5.237927 3.189661 2.138908 3.366198 2.567045 11 12 13 14 11 C 0.000000 12 H 1.096311 0.000000 13 H 1.100591 1.767424 0.000000 14 H 1.100594 1.767416 1.771453 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 2.072481 -0.620748 -0.000008 2 1 0 1.851543 -1.232969 0.887329 3 1 0 3.151751 -0.421860 -0.000009 4 1 0 1.851516 -1.232957 -0.887342 5 6 0 1.297074 0.645521 0.000009 6 1 0 1.853665 1.572298 0.000027 7 7 0 -0.044017 0.676902 -0.000006 8 6 0 -0.875985 -0.371049 0.000016 9 1 0 -0.475044 1.606468 -0.000028 10 1 0 -0.504734 -1.387826 0.000013 11 6 0 -2.351828 -0.185076 -0.000004 12 1 0 -2.668061 0.864636 0.000595 13 1 0 -2.801424 -0.658482 -0.886035 14 1 0 -2.801545 -0.659514 0.885417 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553774 2.5999228 2.2849886 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 115.6619306814 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000004 0.000000 Ang= -0.02 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) = 0.236154086893E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0013 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 0.000000104 0.000000860 -0.000002282 2 1 0.000000041 0.000000003 0.000000759 3 1 -0.000000442 -0.000000531 0.000000676 4 1 -0.000000766 -0.000000601 0.000000243 5 6 -0.000000801 -0.000000815 0.000000609 6 1 -0.000000980 0.000000700 0.000000706 7 7 -0.000001678 0.000005188 0.000001288 8 6 0.000000587 -0.000005682 -0.000000758 9 1 -0.000000213 0.000000157 -0.000000865 10 1 -0.000000647 0.000000243 -0.000000387 11 6 0.000002310 0.000001753 -0.000000068 12 1 -0.000000584 -0.000000398 -0.000000603 13 1 0.000001317 -0.000001258 0.000000565 14 1 0.000001754 0.000000382 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005682 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006890 RMS 0.000001407 Search for a local minimum. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.54D-09 DEPred=-3.51D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.60D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00081 0.01276 0.01597 0.01821 Eigenvalues --- 0.01918 0.03144 0.06912 0.07200 0.07236 Eigenvalues --- 0.07427 0.15046 0.15733 0.15991 0.16000 Eigenvalues --- 0.16004 0.16010 0.16020 0.16137 0.16421 Eigenvalues --- 0.21702 0.21965 0.22790 0.33462 0.33541 Eigenvalues --- 0.33611 0.33720 0.34004 0.34330 0.34826 Eigenvalues --- 0.35423 0.35765 0.36877 0.43607 0.57302 Eigenvalues --- 0.64764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.61386098D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90386 0.15050 -0.07108 0.01509 0.00163 Iteration 1 RMS(Cart)= 0.00022850 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R2 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R3 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R4 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R5 2.04292 0.00000 0.00000 0.00000 0.00000 2.04293 R6 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R7 2.52854 0.00001 0.00001 0.00000 0.00001 2.52855 R8 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R9 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R10 2.81100 0.00000 0.00001 0.00001 0.00001 2.81101 R11 2.07173 0.00000 0.00001 -0.00001 0.00000 2.07173 R12 2.07982 0.00000 0.00000 0.00001 0.00000 2.07982 R13 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A1 1.87368 0.00000 0.00000 0.00000 0.00001 1.87368 A2 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A3 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A4 1.87370 0.00000 0.00000 -0.00001 -0.00001 1.87369 A5 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A6 1.94936 0.00000 0.00000 0.00000 0.00000 1.94937 A7 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 A8 2.14365 0.00000 0.00000 0.00000 0.00000 2.14365 A9 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A10 2.21841 0.00000 0.00000 0.00000 0.00000 2.21841 A11 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A12 2.03641 0.00000 0.00000 0.00000 0.00000 2.03641 A13 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A14 2.11646 0.00000 -0.00001 0.00000 -0.00001 2.11645 A15 2.04623 0.00000 0.00001 0.00001 0.00001 2.04624 A16 1.98876 0.00000 0.00000 -0.00001 -0.00001 1.98874 A17 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A18 1.92997 0.00000 0.00001 0.00001 0.00002 1.93000 A19 1.86969 0.00000 -0.00001 0.00000 -0.00001 1.86968 A20 1.86967 0.00000 0.00001 -0.00001 0.00001 1.86968 A21 1.87058 0.00000 -0.00001 0.00000 -0.00001 1.87058 D1 2.09085 0.00000 0.00010 -0.00007 0.00003 2.09088 D2 -1.05075 0.00000 0.00008 -0.00005 0.00003 -1.05072 D3 -0.00001 0.00000 0.00010 -0.00007 0.00002 0.00001 D4 3.14158 0.00000 0.00007 -0.00005 0.00002 -3.14159 D5 -2.09089 0.00000 0.00010 -0.00006 0.00003 -2.09086 D6 1.05069 0.00000 0.00008 -0.00004 0.00003 1.05072 D7 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D8 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D9 -3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14159 D10 0.00003 0.00000 -0.00005 0.00001 -0.00004 -0.00001 D11 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 D12 3.14159 0.00000 -0.00003 0.00003 -0.00001 3.14159 D13 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D14 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 D15 -0.00063 0.00000 0.00058 0.00001 0.00060 -0.00003 D16 2.10643 0.00000 0.00057 0.00001 0.00058 2.10701 D17 -2.10765 0.00000 0.00056 0.00002 0.00058 -2.10707 D18 3.14100 0.00000 0.00056 0.00001 0.00057 3.14157 D19 -1.03512 0.00000 0.00054 0.00000 0.00055 -1.03458 D20 1.03398 0.00000 0.00054 0.00001 0.00055 1.03453 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-2.791543D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1005 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4848 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3415 -DE/DX = 0.0 ! ! R7 R(7,8) 1.338 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0246 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0824 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4875 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4795 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.6905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.355 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0401 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.531 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.8219 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.6471 -DE/DX = 0.0 ! ! A10 A(5,7,8) 127.1056 -DE/DX = 0.0 ! ! A11 A(5,7,9) 116.2169 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.6775 -DE/DX = 0.0 ! ! A13 A(7,8,10) 121.4956 -DE/DX = 0.0 ! ! A14 A(7,8,11) 121.264 -DE/DX = 0.0 ! ! A15 A(10,8,11) 117.2404 -DE/DX = 0.0 ! ! A16 A(8,11,12) 113.9473 -DE/DX = 0.0 ! ! A17 A(8,11,13) 110.581 -DE/DX = 0.0 ! ! A18 A(8,11,14) 110.5792 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1252 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1244 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1766 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 119.7967 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.2037 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -0.0006 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) -180.001 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -119.7994 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) 60.2002 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 0.0028 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -179.9978 -DE/DX = 0.0 ! ! D9 D(6,5,7,8) 180.0024 -DE/DX = 0.0 ! ! D10 D(6,5,7,9) 0.0019 -DE/DX = 0.0 ! ! D11 D(5,7,8,10) -0.0022 -DE/DX = 0.0 ! ! D12 D(5,7,8,11) 180.0 -DE/DX = 0.0 ! ! D13 D(9,7,8,10) 179.9983 -DE/DX = 0.0 ! ! D14 D(9,7,8,11) 0.0005 -DE/DX = 0.0 ! ! D15 D(7,8,11,12) -0.0361 -DE/DX = 0.0 ! ! D16 D(7,8,11,13) 120.6897 -DE/DX = 0.0 ! ! D17 D(7,8,11,14) -120.7595 -DE/DX = 0.0 ! ! D18 D(10,8,11,12) 179.966 -DE/DX = 0.0 ! ! D19 D(10,8,11,13) -59.3082 -DE/DX = 0.0 ! ! D20 D(10,8,11,14) 59.2426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038857 -0.657126 -0.296071 2 1 0 -1.785232 -0.862985 -1.346924 3 1 0 -3.124913 -0.508078 -0.244607 4 1 0 -1.803882 -1.562220 0.284082 5 6 0 -1.312723 0.530217 0.221265 6 1 0 -1.904483 1.364188 0.572010 7 7 0 0.026098 0.600845 0.266892 8 6 0 0.897673 -0.335832 -0.124726 9 1 0 0.421063 1.468150 0.643271 10 1 0 0.565787 -1.281393 -0.533906 11 6 0 2.365198 -0.119001 -0.014939 12 1 0 2.640851 0.855333 0.405284 13 1 0 2.823303 -0.888953 0.624290 14 1 0 2.842106 -0.191919 -1.004155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100452 0.000000 3 H 1.097443 1.770821 0.000000 4 H 1.100449 1.774671 1.770833 0.000000 5 C 1.484820 2.150232 2.139890 2.150227 0.000000 6 H 2.203935 2.942249 2.379431 2.942258 1.081068 7 N 2.482631 2.833393 3.379380 2.833368 1.341458 8 C 2.959020 2.994935 4.028056 2.994921 2.399083 9 H 3.383839 3.776613 4.155448 3.776577 2.015892 10 H 2.688949 2.522569 3.781927 2.522558 2.716802 11 C 4.445708 4.421964 5.508670 4.421937 3.742243 12 H 4.967806 5.060935 5.960309 5.061117 3.971185 13 H 4.953929 5.012480 6.023398 4.688269 4.391262 14 H 4.953948 4.688292 6.023470 5.012234 4.391553 6 7 8 9 10 6 H 0.000000 7 N 2.098316 0.000000 8 C 3.350759 1.338047 0.000000 9 H 2.328959 1.024635 2.017752 0.000000 10 H 3.784756 2.115505 1.082434 2.994441 0.000000 11 C 4.557909 2.463534 1.487515 2.594600 2.204170 12 H 4.576766 2.630751 2.176799 2.315089 3.123070 13 H 5.237493 3.189293 2.138930 3.365568 2.567451 14 H 5.237927 3.189661 2.138908 3.366198 2.567045 11 12 13 14 11 C 0.000000 12 H 1.096311 0.000000 13 H 1.100591 1.767424 0.000000 14 H 1.100594 1.767416 1.771453 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 2.072481 -0.620748 -0.000008 2 1 0 1.851543 -1.232969 0.887329 3 1 0 3.151751 -0.421860 -0.000009 4 1 0 1.851516 -1.232957 -0.887342 5 6 0 1.297074 0.645521 0.000009 6 1 0 1.853665 1.572298 0.000027 7 7 0 -0.044017 0.676902 -0.000006 8 6 0 -0.875985 -0.371049 0.000016 9 1 0 -0.475044 1.606468 -0.000028 10 1 0 -0.504734 -1.387826 0.000013 11 6 0 -2.351828 -0.185076 -0.000004 12 1 0 -2.668061 0.864636 0.000595 13 1 0 -2.801424 -0.658482 -0.886035 14 1 0 -2.801545 -0.659514 0.885417 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553774 2.5999228 2.2849886 ********************************************************************** 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 C 1S 0.09150 -0.33987 0.56112 -0.13950 0.25708 2 1PX -0.05443 0.03531 -0.00272 -0.01889 0.17870 3 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 6 3 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20472 7 4 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 8 5 C 1S 0.30620 -0.36897 0.19349 0.31895 -0.29001 9 1PX -0.21117 -0.00368 0.19707 -0.06677 0.14503 10 1PY -0.00740 0.04882 -0.17991 0.21057 0.01873 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 13 7 N 1S 0.76858 -0.02228 -0.21584 -0.01533 0.11298 14 1PX 0.01121 -0.29738 0.02119 0.32723 -0.38815 15 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 16 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 17 8 C 1S 0.31305 0.35501 0.18833 -0.35152 -0.24074 18 1PX 0.12873 -0.17028 -0.12168 -0.24408 -0.11178 19 1PY 0.16975 0.05705 -0.08462 -0.06953 0.24647 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.27506 0.03606 -0.13489 0.12337 0.37513 22 10 H 1S 0.09189 0.10516 0.12065 -0.17237 -0.25512 23 11 C 1S 0.09504 0.50053 0.37116 0.34506 -0.01011 24 1PX 0.06263 0.07351 0.01206 -0.18168 -0.03624 25 1PY 0.02026 0.00235 -0.02545 0.00826 0.11595 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 28 13 H 1S 0.02958 0.21129 0.17243 0.19486 -0.02868 29 14 H 1S 0.02957 0.21128 0.17244 0.19486 -0.02874 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 C 1S -0.06042 -0.05276 0.00000 0.00000 -0.02038 2 1PX 0.10664 -0.03490 0.00001 -0.00009 0.44156 3 1PY 0.23784 0.31391 -0.00002 0.00000 0.08740 4 1PZ 0.00001 0.00001 0.35483 -0.51299 -0.00010 5 2 H 1S -0.12101 -0.14120 0.19940 -0.29660 -0.10790 6 3 H 1S 0.06958 -0.01065 0.00000 -0.00006 0.32050 7 4 H 1S -0.12102 -0.14122 -0.19938 0.29663 -0.10780 8 5 C 1S 0.21711 0.17201 -0.00001 0.00002 -0.08464 9 1PX 0.40363 0.27376 -0.00002 0.00000 0.07715 10 1PY 0.27942 -0.08013 0.00001 -0.00004 0.17624 11 1PZ 0.00001 0.00001 0.34579 -0.23002 -0.00004 12 6 H 1S 0.39290 0.14152 0.00000 -0.00002 0.08835 13 7 N 1S -0.12601 -0.01357 0.00000 -0.00002 0.09907 14 1PX -0.24848 -0.20056 0.00001 0.00001 -0.08992 15 1PY 0.18853 -0.35410 0.00001 0.00002 -0.11951 16 1PZ 0.00000 0.00002 0.50484 -0.07693 -0.00001 17 8 C 1S 0.27674 -0.11699 0.00001 0.00001 -0.05927 18 1PX -0.16762 0.15154 0.00001 -0.00004 0.34259 19 1PY -0.08885 0.46736 -0.00001 -0.00001 -0.05379 20 1PZ 0.00000 0.00000 0.37426 0.13561 0.00003 21 9 H 1S 0.16483 -0.17751 0.00000 0.00002 -0.03903 22 10 H 1S 0.15286 -0.31200 0.00001 0.00001 0.06622 23 11 C 1S -0.11013 0.04122 0.00000 -0.00001 -0.01459 24 1PX 0.32827 -0.13250 -0.00001 0.00005 -0.41435 25 1PY -0.06763 0.31218 0.00002 0.00009 -0.37355 26 1PZ 0.00001 0.00000 0.41693 0.53683 0.00010 27 12 H 1S -0.15119 0.24001 0.00017 0.00027 -0.18918 28 13 H 1S -0.11872 -0.03479 -0.23056 -0.31279 0.23423 29 14 H 1S -0.11869 -0.03498 0.23039 0.31248 0.23463 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 C 1S -0.03139 -0.02141 -0.00002 0.03062 0.00000 2 1PX 0.44437 -0.26979 -0.00016 0.20495 0.00000 3 1PY -0.26607 -0.14025 -0.00030 0.47798 0.00000 4 1PZ -0.00003 0.00005 -0.42048 -0.00025 -0.10210 5 2 H 1S 0.02910 0.10004 -0.26290 -0.21967 -0.11341 6 3 H 1S 0.27483 -0.23080 -0.00017 0.24115 0.00000 7 4 H 1S 0.02913 0.09998 0.26319 -0.21936 0.11341 8 5 C 1S -0.06127 -0.00282 0.00002 -0.03716 0.00000 9 1PX -0.21262 0.20149 0.00004 -0.03923 -0.00001 10 1PY 0.40357 0.11506 0.00025 -0.40827 -0.00001 11 1PZ -0.00001 -0.00001 0.24324 0.00015 0.68467 12 6 H 1S 0.13797 0.15342 0.00020 -0.31340 0.00000 13 7 N 1S -0.02261 -0.06013 -0.00002 0.01785 0.00000 14 1PX 0.20521 -0.17990 -0.00008 0.09017 0.00000 15 1PY -0.11366 0.10815 -0.00008 0.17896 0.00000 16 1PZ 0.00000 -0.00005 0.59552 0.00037 0.00005 17 8 C 1S 0.08611 0.00843 0.00000 0.00876 -0.00001 18 1PX 0.01138 0.41407 0.00001 0.02492 0.00000 19 1PY -0.02729 -0.29502 0.00017 -0.29119 -0.00001 20 1PZ -0.00001 -0.00004 0.27466 0.00017 -0.67663 21 9 H 1S -0.16955 0.16950 -0.00007 0.15080 0.00000 22 10 H 1S 0.05935 0.33002 -0.00010 0.20270 0.00000 23 11 C 1S 0.00867 -0.06386 0.00001 -0.02127 0.00000 24 1PX 0.10133 -0.39389 -0.00001 -0.02457 0.00000 25 1PY 0.42430 0.27807 -0.00015 0.24847 -0.00001 26 1PZ -0.00003 -0.00002 -0.32837 -0.00023 0.11188 27 12 H 1S 0.28978 0.27565 -0.00026 0.19623 0.00008 28 13 H 1S -0.16143 -0.00205 0.20957 -0.08681 -0.11125 29 14 H 1S -0.16177 -0.00224 -0.20931 -0.08728 0.11117 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 C 1S 0.00000 0.01848 -0.11280 0.15744 0.06756 2 1PX 0.00000 -0.00194 0.16787 -0.23225 -0.20918 3 1PY 0.00000 0.01244 -0.26698 0.42612 0.17889 4 1PZ 0.02188 0.00000 0.00000 0.00001 0.00000 5 2 H 1S 0.07768 0.01831 -0.03573 0.08121 0.00410 6 3 H 1S 0.00000 -0.08550 -0.05000 0.02665 0.13506 7 4 H 1S -0.07768 0.01831 -0.03573 0.08122 0.00410 8 5 C 1S 0.00000 -0.23083 0.00579 -0.24147 -0.16761 9 1PX 0.00000 0.41695 0.27023 -0.08295 -0.21618 10 1PY 0.00001 0.00723 -0.25120 0.41198 0.12919 11 1PZ -0.54012 0.00000 0.00000 0.00001 0.00000 12 6 H 1S -0.00001 0.04605 0.09650 -0.14380 0.15155 13 7 N 1S 0.00000 0.56196 -0.00374 -0.01312 -0.00650 14 1PX -0.00001 0.00636 0.17928 0.07847 -0.11027 15 1PY 0.00001 0.00273 -0.20812 0.19489 -0.25420 16 1PZ 0.61886 0.00001 0.00001 -0.00001 0.00000 17 8 C 1S 0.00000 -0.23350 -0.25355 -0.10186 -0.03233 18 1PX 0.00000 -0.23344 0.38698 0.43643 -0.07797 19 1PY 0.00000 -0.31923 -0.17049 0.08641 -0.23481 20 1PZ -0.54844 0.00000 0.00001 0.00000 0.00002 21 9 H 1S 0.00000 -0.47303 0.32721 -0.16022 0.16702 22 10 H 1S 0.00000 0.02740 -0.13394 0.01815 -0.21641 23 11 C 1S 0.00000 0.04257 0.16676 0.12323 -0.04967 24 1PX 0.00000 0.03973 0.49756 0.39076 -0.02281 25 1PY -0.00001 0.00396 -0.07690 0.03602 -0.47810 26 1PZ 0.01316 0.00001 0.00000 0.00002 -0.00011 27 12 H 1S 0.00006 0.04693 0.08641 -0.02778 0.50417 28 13 H 1S -0.07677 -0.05158 0.04974 0.10395 -0.20884 29 14 H 1S 0.07671 -0.05166 0.04973 0.10402 -0.20916 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 C 1S 0.00892 0.00001 0.04690 0.00001 0.07606 2 1PX -0.37897 0.00002 0.05270 -0.00001 -0.36450 3 1PY -0.12683 0.00004 0.30604 -0.00001 -0.23510 4 1PZ 0.00002 -0.00776 -0.00003 0.65051 -0.00006 5 2 H 1S -0.18335 0.00918 0.15335 -0.53301 -0.23804 6 3 H 1S 0.42364 -0.00004 -0.16709 0.00001 0.33164 7 4 H 1S -0.18332 -0.00913 0.15329 0.53299 -0.23813 8 5 C 1S -0.11652 -0.00003 -0.31030 -0.00003 -0.18285 9 1PX -0.28870 0.00002 0.04223 0.00004 0.34957 10 1PY -0.13044 0.00003 0.11967 0.00002 0.07354 11 1PZ -0.00001 -0.01481 0.00001 -0.08733 0.00001 12 6 H 1S 0.37007 -0.00001 0.12430 -0.00001 -0.08851 13 7 N 1S 0.02522 -0.00001 0.01641 0.00000 0.01978 14 1PX -0.25216 0.00004 0.22948 0.00006 0.43229 15 1PY -0.10960 -0.00003 -0.35868 -0.00001 0.12104 16 1PZ 0.00001 0.02782 0.00001 0.02842 0.00000 17 8 C 1S -0.23964 0.00006 0.09682 0.00004 0.34244 18 1PX -0.06103 0.00000 -0.17428 0.00000 0.07035 19 1PY -0.13530 -0.00004 -0.19414 0.00000 0.09797 20 1PZ -0.00001 -0.08616 0.00000 -0.00845 0.00000 21 9 H 1S -0.01821 0.00007 0.38286 0.00003 0.05764 22 10 H 1S 0.10205 -0.00009 -0.21589 -0.00003 -0.20755 23 11 C 1S 0.05953 0.00000 0.05482 0.00000 0.01224 24 1PX 0.10532 -0.00005 -0.16271 -0.00003 -0.15702 25 1PY 0.26196 -0.00009 0.30297 0.00001 -0.02147 26 1PZ 0.00010 0.64606 -0.00004 0.00849 -0.00003 27 12 H 1S -0.25977 -0.00027 -0.35011 -0.00002 -0.01904 28 13 H 1S 0.11277 0.53583 0.03539 0.00607 -0.06368 29 14 H 1S 0.11287 -0.53558 0.03572 -0.00608 -0.06366 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 C 1S 0.07053 -0.19960 0.27420 0.54406 2 1PX 0.09805 -0.11282 0.12120 0.03870 3 1PY 0.09033 0.00486 -0.07782 -0.11710 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.00504 0.09250 -0.16348 -0.35160 6 3 H 1S -0.15480 0.21852 -0.23931 -0.31082 7 4 H 1S 0.00505 0.09249 -0.16347 -0.35160 8 5 C 1S -0.37527 0.16134 0.08852 -0.00948 9 1PX -0.06490 0.12342 -0.18059 0.00609 10 1PY -0.28499 0.17648 -0.02398 0.25082 11 1PZ 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.50203 -0.30266 0.04154 -0.15263 13 7 N 1S -0.03238 0.00013 -0.02239 0.00151 14 1PX 0.24738 -0.02764 -0.21090 0.02300 15 1PY 0.16171 -0.18842 0.16016 -0.23523 16 1PZ 0.00000 0.00000 0.00000 0.00000 17 8 C 1S -0.03684 -0.27649 0.14354 -0.21196 18 1PX 0.05696 -0.03100 0.24446 -0.15205 19 1PY 0.37607 0.10274 -0.26685 0.10504 20 1PZ 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.02684 0.14241 -0.16147 0.16366 22 10 H 1S 0.33328 0.30557 -0.37075 0.29098 23 11 C 1S 0.17976 0.44970 0.41356 -0.07297 24 1PX -0.08001 -0.11069 -0.09310 0.03580 25 1PY -0.14932 -0.07195 0.02223 -0.01094 26 1PZ 0.00000 0.00000 -0.00002 0.00001 27 12 H 1S -0.00118 -0.22039 -0.24455 0.04304 28 13 H 1S -0.18394 -0.32585 -0.24990 0.04255 29 14 H 1S -0.18406 -0.32593 -0.24986 0.04253 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06703 2 1PX 0.02915 1.11266 3 1PY -0.05042 0.07400 1.04402 4 1PZ 0.00000 0.00000 0.00000 1.15259 5 2 H 1S 0.49869 -0.19044 -0.45212 0.69019 0.85767 6 3 H 1S 0.50143 0.82755 0.18586 -0.00001 0.02294 7 4 H 1S 0.49869 -0.19045 -0.45211 -0.69019 0.01851 8 5 C 1S 0.24664 -0.28475 0.42678 0.00001 0.01104 9 1PX 0.19972 -0.10264 0.33109 0.00000 -0.01000 10 1PY -0.37331 0.35402 -0.49861 -0.00001 0.00306 11 1PZ 0.00000 0.00000 -0.00001 0.13702 -0.00891 12 6 H 1S -0.00827 0.00225 -0.02215 0.00000 0.03993 13 7 N 1S -0.00634 0.03812 0.00590 0.00000 -0.01098 14 1PX -0.00769 0.02457 -0.00487 0.00000 -0.00640 15 1PY 0.01321 0.00220 0.00476 0.00000 0.00307 16 1PZ 0.00000 0.00000 0.00000 -0.06363 -0.06636 17 8 C 1S -0.02229 0.00763 -0.00820 0.00000 0.00214 18 1PX -0.01324 -0.00299 -0.01488 0.00000 0.00868 19 1PY 0.00359 -0.00678 -0.02802 0.00000 0.00778 20 1PZ 0.00000 0.00000 0.00000 0.03366 0.07777 21 9 H 1S 0.04593 -0.06451 0.06807 0.00000 0.00495 22 10 H 1S 0.00396 -0.01729 -0.00254 0.00000 0.01655 23 11 C 1S 0.00267 0.00053 -0.00153 0.00000 0.00049 24 1PX 0.00729 -0.00192 0.00173 0.00000 0.00058 25 1PY -0.00202 0.00202 -0.00132 0.00000 -0.00025 26 1PZ 0.00000 0.00000 0.00000 -0.00160 -0.00482 27 12 H 1S -0.00178 0.00178 0.00208 0.00000 -0.00104 28 13 H 1S -0.00044 -0.00086 -0.00161 0.00377 0.00937 29 14 H 1S -0.00044 -0.00086 -0.00161 -0.00377 -0.00781 6 7 8 9 10 6 3 H 1S 0.85652 7 4 H 1S 0.02293 0.85767 8 5 C 1S -0.01467 0.01104 1.08440 9 1PX 0.03133 -0.01000 0.10716 0.88018 10 1PY 0.00007 0.00306 0.05744 0.02483 1.07567 11 1PZ 0.00000 0.00891 0.00000 -0.00001 -0.00001 12 6 H 1S -0.01635 0.03993 0.59672 0.37290 0.67849 13 7 N 1S 0.04931 -0.01099 0.25391 -0.48457 -0.01810 14 1PX 0.05026 -0.00641 0.47589 -0.64159 -0.00137 15 1PY -0.00652 0.00307 -0.04194 0.04324 0.12431 16 1PZ 0.00000 0.06635 0.00001 -0.00001 -0.00001 17 8 C 1S 0.00352 0.00214 -0.00329 0.03281 0.02202 18 1PX -0.00295 0.00868 -0.01768 0.05969 0.00519 19 1PY -0.01893 0.00778 -0.00024 0.06674 0.01779 20 1PZ 0.00000 -0.07777 0.00000 0.00000 0.00001 21 9 H 1S -0.02569 0.00495 -0.02352 0.08115 -0.00018 22 10 H 1S 0.00091 0.01656 -0.01298 0.01163 0.00045 23 11 C 1S 0.00226 0.00049 0.02816 -0.04289 -0.00476 24 1PX 0.00372 0.00058 0.05263 -0.07987 -0.00612 25 1PY 0.00281 -0.00025 0.00807 -0.01525 0.00098 26 1PZ 0.00000 0.00482 0.00000 0.00000 0.00000 27 12 H 1S 0.00333 -0.00103 0.00582 -0.01417 -0.00202 28 13 H 1S -0.00211 -0.00782 -0.00706 0.01549 0.00117 29 14 H 1S -0.00211 0.00936 -0.00707 0.01551 0.00117 11 12 13 14 15 11 1PZ 1.40085 12 6 H 1S 0.00001 0.83205 13 7 N 1S -0.00001 -0.03717 1.36225 14 1PX -0.00001 -0.01367 -0.01058 1.07883 15 1PY 0.00001 0.00319 0.02810 -0.01940 1.11225 16 1PZ 0.67431 0.00000 0.00000 0.00000 0.00001 17 8 C 1S -0.00001 0.05785 0.25756 -0.28537 -0.38494 18 1PX 0.00000 0.05423 0.29682 -0.15288 -0.38278 19 1PY -0.00001 0.06290 0.37812 -0.36176 -0.36294 20 1PZ -0.59647 0.00000 -0.00001 0.00001 0.00002 21 9 H 1S 0.00000 -0.01127 0.50863 -0.33854 0.73392 22 10 H 1S 0.00000 0.00551 -0.01995 0.00932 0.00775 23 11 C 1S 0.00000 -0.00603 -0.01903 0.01737 -0.01016 24 1PX 0.00000 -0.01369 -0.03416 0.01083 0.01819 25 1PY -0.00001 -0.00207 -0.04122 0.00783 -0.00028 26 1PZ 0.03484 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S 0.00005 -0.00463 -0.03203 0.01338 0.01529 28 13 H 1S -0.06599 0.00601 0.03089 -0.01828 -0.02338 29 14 H 1S 0.06595 0.00602 0.03093 -0.01831 -0.02340 16 17 18 19 20 16 1PZ 1.23086 17 8 C 1S 0.00001 1.08474 18 1PX 0.00001 -0.02018 0.94614 19 1PY 0.00001 -0.12181 -0.10116 1.01321 20 1PZ 0.68409 0.00001 0.00000 0.00001 1.38345 21 9 H 1S -0.00001 -0.00665 -0.04449 -0.08151 0.00000 22 10 H 1S 0.00000 0.59075 0.28399 -0.72095 0.00000 23 11 C 1S 0.00000 0.24813 -0.41684 0.08285 -0.00001 24 1PX 0.00000 0.51332 -0.67428 0.13859 -0.00001 25 1PY 0.00000 -0.04095 0.09432 0.07954 0.00000 26 1PZ -0.05272 0.00001 -0.00001 0.00001 0.12591 27 12 H 1S -0.00004 0.01550 0.02597 0.00510 -0.00001 28 13 H 1S 0.06486 -0.00441 -0.01494 -0.01223 0.00824 29 14 H 1S -0.06481 -0.00443 -0.01497 -0.01225 -0.00823 21 22 23 24 25 21 9 H 1S 0.78303 22 10 H 1S 0.10052 0.81495 23 11 C 1S -0.01500 -0.01257 1.07026 24 1PX -0.02322 -0.01876 -0.04822 1.01364 25 1PY 0.02858 0.00574 0.00348 0.02802 1.15047 26 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 27 12 H 1S 0.04100 0.06283 0.50109 -0.20779 0.82417 28 13 H 1S -0.00570 -0.00039 0.49779 -0.31949 -0.37207 29 14 H 1S -0.00572 -0.00042 0.49779 -0.31959 -0.37288 26 27 28 29 26 1PZ 1.16472 27 12 H 1S 0.00047 0.86945 28 13 H 1S -0.69052 0.02389 0.85021 29 14 H 1S 0.69004 0.02390 0.02183 0.85020 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06703 2 1PX 0.00000 1.11266 3 1PY 0.00000 0.00000 1.04402 4 1PZ 0.00000 0.00000 0.00000 1.15259 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85767 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 3 H 1S 0.85652 7 4 H 1S 0.00000 0.85767 8 5 C 1S 0.00000 0.00000 1.08440 9 1PX 0.00000 0.00000 0.00000 0.88018 10 1PY 0.00000 0.00000 0.00000 0.00000 1.07567 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1PZ 1.40085 12 6 H 1S 0.00000 0.83205 13 7 N 1S 0.00000 0.00000 1.36225 14 1PX 0.00000 0.00000 0.00000 1.07883 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11225 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1PZ 1.23086 17 8 C 1S 0.00000 1.08474 18 1PX 0.00000 0.00000 0.94614 19 1PY 0.00000 0.00000 0.00000 1.01321 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38345 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 0.78303 22 10 H 1S 0.00000 0.81495 23 11 C 1S 0.00000 0.00000 1.07026 24 1PX 0.00000 0.00000 0.00000 1.01364 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15047 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 1.16472 27 12 H 1S 0.00000 0.86945 28 13 H 1S 0.00000 0.00000 0.85021 29 14 H 1S 0.00000 0.00000 0.00000 0.85020 Gross orbital populations: 1 1 1 C 1S 1.06703 2 1PX 1.11266 3 1PY 1.04402 4 1PZ 1.15259 5 2 H 1S 0.85767 6 3 H 1S 0.85652 7 4 H 1S 0.85767 8 5 C 1S 1.08440 9 1PX 0.88018 10 1PY 1.07567 11 1PZ 1.40085 12 6 H 1S 0.83205 13 7 N 1S 1.36225 14 1PX 1.07883 15 1PY 1.11225 16 1PZ 1.23086 17 8 C 1S 1.08474 18 1PX 0.94614 19 1PY 1.01321 20 1PZ 1.38345 21 9 H 1S 0.78303 22 10 H 1S 0.81495 23 11 C 1S 1.07026 24 1PX 1.01364 25 1PY 1.15047 26 1PZ 1.16472 27 12 H 1S 0.86945 28 13 H 1S 0.85021 29 14 H 1S 0.85020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376303 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857675 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856523 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857675 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.441099 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832054 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 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 N 4.784192 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.427540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.783035 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814949 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869449 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 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.850209 0.000000 14 H 0.000000 0.850197 Mulliken charges: 1 1 C -0.376303 2 H 0.142325 3 H 0.143477 4 H 0.142325 5 C -0.441099 6 H 0.167946 7 N 0.215808 8 C -0.427540 9 H 0.216965 10 H 0.185051 11 C -0.399102 12 H 0.130551 13 H 0.149791 14 H 0.149803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051825 5 C -0.273153 7 N 0.432773 8 C -0.242489 11 C 0.031044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9070 Y= 1.2331 Z= -0.0001 Tot= 1.5307 N-N= 1.156619306814D+02 E-N=-1.936129703436D+02 KE=-1.857006480931D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193021 -1.031282 2 O -0.979267 -0.990125 3 O -0.934644 -0.947795 4 O -0.822784 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593008 -0.556441 8 O -0.543199 -0.521204 9 O -0.505907 -0.514869 10 O -0.496701 -0.484041 11 O -0.483439 -0.464282 12 O -0.465634 -0.459671 13 O -0.449781 -0.443754 14 O -0.445605 -0.452162 15 O -0.263872 -0.298683 16 V 0.040364 -0.221845 17 V 0.104995 -0.222941 18 V 0.162544 -0.175897 19 V 0.176041 -0.161291 20 V 0.202824 -0.198721 21 V 0.214095 -0.205417 22 V 0.216687 -0.213971 23 V 0.221768 -0.179683 24 V 0.226134 -0.215474 25 V 0.232761 -0.159209 26 V 0.245244 -0.191389 27 V 0.246402 -0.227611 28 V 0.253298 -0.198815 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857006480931D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H9N1|AOZ15|26-Jan-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,-2.03885733,-0.6571255197,-0.296071 4849|H,-1.7852322177,-0.8629853735,-1.3469240119|H,-3.1249128829,-0.50 80783988,-0.2446069804|H,-1.8038821768,-1.5622197709,0.2840822353|C,-1 .3127229654,0.5302172691,0.2212653725|H,-1.904483069,1.3641877585,0.57 20100707|N,0.0260976934,0.6008452317,0.2668918882|C,0.8976725043,-0.33 58317698,-0.124725542|H,0.4210631118,1.4681496907,0.643271301|H,0.5657 866832,-1.2813930852,-0.5339059964|C,2.3651981321,-0.119000554,-0.0149 39439|H,2.6408507156,0.8553334214,0.4052835875|H,2.8233027749,-0.88895 28653,0.624290421|H,2.8421060266,-0.1919190343,-1.0041554216||Version= EM64W-G09RevD.01|State=1-A|HF=0.0236154|RMSD=2.710e-009|RMSF=1.498e-00 6|Dipole=0.3379328,0.45673,0.1997192|PG=C01 [X(C4H9N1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:38:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.03885733,-0.6571255197,-0.2960714849 H,0,-1.7852322177,-0.8629853735,-1.3469240119 H,0,-3.1249128829,-0.5080783988,-0.2446069804 H,0,-1.8038821768,-1.5622197709,0.2840822353 C,0,-1.3127229654,0.5302172691,0.2212653725 H,0,-1.904483069,1.3641877585,0.5720100707 N,0,0.0260976934,0.6008452317,0.2668918882 C,0,0.8976725043,-0.3358317698,-0.124725542 H,0,0.4210631118,1.4681496907,0.643271301 H,0,0.5657866832,-1.2813930852,-0.5339059964 C,0,2.3651981321,-0.119000554,-0.014939439 H,0,2.6408507156,0.8553334214,0.4052835875 H,0,2.8233027749,-0.8889528653,0.624290421 H,0,2.8421060266,-0.1919190343,-1.0041554216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1005 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.3415 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.338 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0246 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.4875 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.3537 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.4795 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.6905 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.355 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0401 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6903 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 117.531 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.8219 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.6471 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 127.1056 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 116.2169 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.6775 calculate D2E/DX2 analytically ! ! A13 A(7,8,10) 121.4956 calculate D2E/DX2 analytically ! ! A14 A(7,8,11) 121.264 calculate D2E/DX2 analytically ! ! A15 A(10,8,11) 117.2404 calculate D2E/DX2 analytically ! ! A16 A(8,11,12) 113.9473 calculate D2E/DX2 analytically ! ! A17 A(8,11,13) 110.581 calculate D2E/DX2 analytically ! ! A18 A(8,11,14) 110.5792 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1252 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1244 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.1766 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 119.7967 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -60.2037 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -0.0006 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 179.999 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -119.7994 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) 60.2002 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 0.0028 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -179.9978 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,8) -179.9976 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,9) 0.0019 calculate D2E/DX2 analytically ! ! D11 D(5,7,8,10) -0.0022 calculate D2E/DX2 analytically ! ! D12 D(5,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,7,8,10) 179.9983 calculate D2E/DX2 analytically ! ! D14 D(9,7,8,11) 0.0005 calculate D2E/DX2 analytically ! ! D15 D(7,8,11,12) -0.0361 calculate D2E/DX2 analytically ! ! D16 D(7,8,11,13) 120.6897 calculate D2E/DX2 analytically ! ! D17 D(7,8,11,14) -120.7595 calculate D2E/DX2 analytically ! ! D18 D(10,8,11,12) 179.966 calculate D2E/DX2 analytically ! ! D19 D(10,8,11,13) -59.3082 calculate D2E/DX2 analytically ! ! D20 D(10,8,11,14) 59.2426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038857 -0.657126 -0.296071 2 1 0 -1.785232 -0.862985 -1.346924 3 1 0 -3.124913 -0.508078 -0.244607 4 1 0 -1.803882 -1.562220 0.284082 5 6 0 -1.312723 0.530217 0.221265 6 1 0 -1.904483 1.364188 0.572010 7 7 0 0.026098 0.600845 0.266892 8 6 0 0.897673 -0.335832 -0.124726 9 1 0 0.421063 1.468150 0.643271 10 1 0 0.565787 -1.281393 -0.533906 11 6 0 2.365198 -0.119001 -0.014939 12 1 0 2.640851 0.855333 0.405284 13 1 0 2.823303 -0.888953 0.624290 14 1 0 2.842106 -0.191919 -1.004155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100452 0.000000 3 H 1.097443 1.770821 0.000000 4 H 1.100449 1.774671 1.770833 0.000000 5 C 1.484820 2.150232 2.139890 2.150227 0.000000 6 H 2.203935 2.942249 2.379431 2.942258 1.081068 7 N 2.482631 2.833393 3.379380 2.833368 1.341458 8 C 2.959020 2.994935 4.028056 2.994921 2.399083 9 H 3.383839 3.776613 4.155448 3.776577 2.015892 10 H 2.688949 2.522569 3.781927 2.522558 2.716802 11 C 4.445708 4.421964 5.508670 4.421937 3.742243 12 H 4.967806 5.060935 5.960309 5.061117 3.971185 13 H 4.953929 5.012480 6.023398 4.688269 4.391262 14 H 4.953948 4.688292 6.023470 5.012234 4.391553 6 7 8 9 10 6 H 0.000000 7 N 2.098316 0.000000 8 C 3.350759 1.338047 0.000000 9 H 2.328959 1.024635 2.017752 0.000000 10 H 3.784756 2.115505 1.082434 2.994441 0.000000 11 C 4.557909 2.463534 1.487515 2.594600 2.204170 12 H 4.576766 2.630751 2.176799 2.315089 3.123070 13 H 5.237493 3.189293 2.138930 3.365568 2.567451 14 H 5.237927 3.189661 2.138908 3.366198 2.567045 11 12 13 14 11 C 0.000000 12 H 1.096311 0.000000 13 H 1.100591 1.767424 0.000000 14 H 1.100594 1.767416 1.771453 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 2.072481 -0.620748 -0.000008 2 1 0 1.851543 -1.232969 0.887329 3 1 0 3.151751 -0.421860 -0.000009 4 1 0 1.851516 -1.232957 -0.887342 5 6 0 1.297074 0.645521 0.000009 6 1 0 1.853665 1.572298 0.000027 7 7 0 -0.044017 0.676902 -0.000006 8 6 0 -0.875985 -0.371049 0.000016 9 1 0 -0.475044 1.606468 -0.000028 10 1 0 -0.504734 -1.387826 0.000013 11 6 0 -2.351828 -0.185076 -0.000004 12 1 0 -2.668061 0.864636 0.000595 13 1 0 -2.801424 -0.658482 -0.886035 14 1 0 -2.801545 -0.659514 0.885417 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553774 2.5999228 2.2849886 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.916420727847 -1.173043260031 -0.000015264797 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 H2 Shell 2 S 6 bf 5 - 5 3.498909264714 -2.329973046599 1.676808927565 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 H3 Shell 3 S 6 bf 6 - 6 5.955945707234 -0.797200160933 -0.000017272760 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 7 - 7 3.498858035358 -2.329951013009 -1.676833655153 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 C5 Shell 5 SP 6 bf 8 - 11 2.451115117365 1.219857820375 0.000016077841 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 H6 Shell 6 S 6 bf 12 - 12 3.502919093487 2.971212367518 0.000051721926 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 N7 Shell 7 SP 6 bf 13 - 16 -0.083180299698 1.279159384661 -0.000011563834 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 C8 Shell 8 SP 6 bf 17 - 20 -1.655370995378 -0.701180532605 0.000029822555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.897702389636 3.035783890292 -0.000053572040 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 -0.953809547323 -2.622611315814 0.000024822381 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 -4.444311195410 -0.349742628567 -0.000006919142 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 -5.041904288452 1.633925305972 0.001125178225 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 -5.293923546092 -1.244350203714 -1.674363938223 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 -5.294152157948 -1.246299911383 1.673196436183 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 115.6619306814 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Product\aoz15_extension_product_from_IRC.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) = 0.236154086892E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0013 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=4.25D-01 Max=5.55D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.72D-02 Max=2.65D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.32D-02 Max=6.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.53D-03 Max=5.75D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.93D-04 Max=6.82D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=2.29D-05 Max=1.11D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 43 RMS=2.36D-06 Max=1.40D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 14 RMS=2.58D-07 Max=9.77D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=3.21D-08 Max=1.25D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=1.48D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 48.29 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 C 1S 0.09150 -0.33987 0.56112 -0.13950 0.25708 2 1PX -0.05443 0.03531 -0.00272 -0.01889 0.17870 3 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 6 3 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20472 7 4 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 8 5 C 1S 0.30620 -0.36897 0.19349 0.31895 -0.29001 9 1PX -0.21117 -0.00368 0.19707 -0.06677 0.14503 10 1PY -0.00740 0.04882 -0.17991 0.21057 0.01873 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 13 7 N 1S 0.76858 -0.02228 -0.21584 -0.01533 0.11298 14 1PX 0.01121 -0.29738 0.02119 0.32723 -0.38815 15 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 16 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 17 8 C 1S 0.31305 0.35501 0.18833 -0.35152 -0.24074 18 1PX 0.12873 -0.17028 -0.12168 -0.24408 -0.11178 19 1PY 0.16975 0.05705 -0.08462 -0.06953 0.24647 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.27506 0.03606 -0.13489 0.12337 0.37513 22 10 H 1S 0.09189 0.10516 0.12065 -0.17237 -0.25512 23 11 C 1S 0.09504 0.50053 0.37116 0.34506 -0.01011 24 1PX 0.06263 0.07351 0.01206 -0.18168 -0.03624 25 1PY 0.02026 0.00235 -0.02545 0.00826 0.11595 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 28 13 H 1S 0.02958 0.21129 0.17243 0.19486 -0.02868 29 14 H 1S 0.02957 0.21128 0.17244 0.19486 -0.02874 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 C 1S -0.06042 -0.05276 0.00000 0.00000 -0.02038 2 1PX 0.10664 -0.03490 0.00001 -0.00009 0.44156 3 1PY 0.23784 0.31391 -0.00002 0.00000 0.08740 4 1PZ 0.00001 0.00001 0.35483 -0.51299 -0.00010 5 2 H 1S -0.12101 -0.14120 0.19940 -0.29660 -0.10790 6 3 H 1S 0.06958 -0.01065 0.00000 -0.00006 0.32050 7 4 H 1S -0.12102 -0.14122 -0.19938 0.29663 -0.10780 8 5 C 1S 0.21711 0.17201 -0.00001 0.00002 -0.08464 9 1PX 0.40363 0.27376 -0.00002 0.00000 0.07715 10 1PY 0.27942 -0.08013 0.00001 -0.00004 0.17624 11 1PZ 0.00001 0.00001 0.34579 -0.23002 -0.00004 12 6 H 1S 0.39290 0.14152 0.00000 -0.00002 0.08835 13 7 N 1S -0.12601 -0.01357 0.00000 -0.00002 0.09907 14 1PX -0.24848 -0.20056 0.00001 0.00001 -0.08992 15 1PY 0.18853 -0.35410 0.00001 0.00002 -0.11951 16 1PZ 0.00000 0.00002 0.50484 -0.07693 -0.00001 17 8 C 1S 0.27674 -0.11699 0.00001 0.00001 -0.05927 18 1PX -0.16762 0.15154 0.00001 -0.00004 0.34259 19 1PY -0.08885 0.46736 -0.00001 -0.00001 -0.05379 20 1PZ 0.00000 0.00000 0.37426 0.13561 0.00003 21 9 H 1S 0.16483 -0.17751 0.00000 0.00002 -0.03903 22 10 H 1S 0.15286 -0.31200 0.00001 0.00001 0.06622 23 11 C 1S -0.11013 0.04122 0.00000 -0.00001 -0.01459 24 1PX 0.32827 -0.13250 -0.00001 0.00005 -0.41436 25 1PY -0.06763 0.31218 0.00002 0.00009 -0.37355 26 1PZ 0.00001 0.00000 0.41693 0.53683 0.00010 27 12 H 1S -0.15119 0.24001 0.00017 0.00027 -0.18918 28 13 H 1S -0.11872 -0.03479 -0.23056 -0.31279 0.23423 29 14 H 1S -0.11869 -0.03498 0.23039 0.31248 0.23463 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 C 1S -0.03139 -0.02141 -0.00002 0.03062 0.00000 2 1PX 0.44437 -0.26979 -0.00016 0.20495 0.00000 3 1PY -0.26607 -0.14025 -0.00030 0.47798 0.00000 4 1PZ -0.00003 0.00005 -0.42048 -0.00025 -0.10210 5 2 H 1S 0.02910 0.10004 -0.26290 -0.21967 -0.11341 6 3 H 1S 0.27483 -0.23080 -0.00017 0.24115 0.00000 7 4 H 1S 0.02913 0.09998 0.26319 -0.21936 0.11341 8 5 C 1S -0.06127 -0.00282 0.00002 -0.03716 0.00000 9 1PX -0.21262 0.20149 0.00004 -0.03923 -0.00001 10 1PY 0.40357 0.11506 0.00025 -0.40827 -0.00001 11 1PZ -0.00001 -0.00001 0.24324 0.00015 0.68467 12 6 H 1S 0.13797 0.15342 0.00020 -0.31340 0.00000 13 7 N 1S -0.02261 -0.06013 -0.00002 0.01785 0.00000 14 1PX 0.20521 -0.17990 -0.00008 0.09017 0.00000 15 1PY -0.11366 0.10815 -0.00008 0.17896 0.00000 16 1PZ 0.00000 -0.00005 0.59552 0.00037 0.00005 17 8 C 1S 0.08611 0.00843 0.00000 0.00876 -0.00001 18 1PX 0.01138 0.41407 0.00001 0.02492 0.00000 19 1PY -0.02729 -0.29502 0.00017 -0.29119 -0.00001 20 1PZ -0.00001 -0.00004 0.27466 0.00017 -0.67663 21 9 H 1S -0.16955 0.16950 -0.00007 0.15080 0.00000 22 10 H 1S 0.05935 0.33002 -0.00010 0.20270 0.00000 23 11 C 1S 0.00867 -0.06386 0.00001 -0.02127 0.00000 24 1PX 0.10133 -0.39389 -0.00001 -0.02457 0.00000 25 1PY 0.42430 0.27807 -0.00015 0.24847 -0.00001 26 1PZ -0.00003 -0.00002 -0.32837 -0.00023 0.11188 27 12 H 1S 0.28978 0.27565 -0.00026 0.19623 0.00008 28 13 H 1S -0.16143 -0.00205 0.20957 -0.08681 -0.11125 29 14 H 1S -0.16177 -0.00224 -0.20931 -0.08728 0.11117 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 C 1S 0.00000 0.01848 -0.11280 0.15744 0.06756 2 1PX 0.00000 -0.00194 0.16787 -0.23225 -0.20918 3 1PY 0.00000 0.01244 -0.26698 0.42612 0.17889 4 1PZ 0.02188 0.00000 0.00000 0.00001 0.00000 5 2 H 1S 0.07768 0.01831 -0.03573 0.08121 0.00410 6 3 H 1S 0.00000 -0.08550 -0.05000 0.02665 0.13506 7 4 H 1S -0.07768 0.01831 -0.03573 0.08122 0.00410 8 5 C 1S 0.00000 -0.23083 0.00579 -0.24147 -0.16761 9 1PX 0.00000 0.41695 0.27023 -0.08295 -0.21618 10 1PY 0.00001 0.00723 -0.25120 0.41198 0.12919 11 1PZ -0.54012 0.00000 0.00000 0.00001 0.00000 12 6 H 1S -0.00001 0.04605 0.09650 -0.14380 0.15155 13 7 N 1S 0.00000 0.56196 -0.00374 -0.01312 -0.00650 14 1PX -0.00001 0.00636 0.17928 0.07847 -0.11027 15 1PY 0.00001 0.00273 -0.20812 0.19489 -0.25420 16 1PZ 0.61886 0.00001 0.00001 -0.00001 0.00000 17 8 C 1S 0.00000 -0.23350 -0.25355 -0.10186 -0.03233 18 1PX 0.00000 -0.23344 0.38698 0.43643 -0.07797 19 1PY 0.00000 -0.31923 -0.17049 0.08641 -0.23481 20 1PZ -0.54844 0.00000 0.00001 0.00000 0.00002 21 9 H 1S 0.00000 -0.47303 0.32721 -0.16022 0.16702 22 10 H 1S 0.00000 0.02740 -0.13394 0.01815 -0.21641 23 11 C 1S 0.00000 0.04257 0.16676 0.12323 -0.04967 24 1PX 0.00000 0.03973 0.49756 0.39076 -0.02281 25 1PY -0.00001 0.00396 -0.07690 0.03602 -0.47810 26 1PZ 0.01316 0.00001 0.00000 0.00002 -0.00011 27 12 H 1S 0.00006 0.04693 0.08641 -0.02778 0.50417 28 13 H 1S -0.07677 -0.05158 0.04974 0.10395 -0.20884 29 14 H 1S 0.07671 -0.05166 0.04973 0.10402 -0.20916 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 C 1S 0.00892 0.00001 0.04690 0.00001 0.07606 2 1PX -0.37897 0.00002 0.05270 -0.00001 -0.36450 3 1PY -0.12683 0.00004 0.30604 -0.00001 -0.23510 4 1PZ 0.00002 -0.00776 -0.00003 0.65051 -0.00006 5 2 H 1S -0.18335 0.00918 0.15335 -0.53301 -0.23804 6 3 H 1S 0.42364 -0.00004 -0.16709 0.00001 0.33164 7 4 H 1S -0.18332 -0.00913 0.15329 0.53299 -0.23813 8 5 C 1S -0.11652 -0.00003 -0.31030 -0.00003 -0.18285 9 1PX -0.28870 0.00002 0.04223 0.00004 0.34957 10 1PY -0.13044 0.00003 0.11967 0.00002 0.07354 11 1PZ -0.00001 -0.01481 0.00001 -0.08733 0.00001 12 6 H 1S 0.37007 -0.00001 0.12430 -0.00001 -0.08851 13 7 N 1S 0.02522 -0.00001 0.01641 0.00000 0.01978 14 1PX -0.25216 0.00004 0.22948 0.00006 0.43229 15 1PY -0.10960 -0.00003 -0.35868 -0.00001 0.12104 16 1PZ 0.00001 0.02782 0.00001 0.02842 0.00000 17 8 C 1S -0.23964 0.00006 0.09682 0.00004 0.34244 18 1PX -0.06103 0.00000 -0.17428 0.00000 0.07035 19 1PY -0.13530 -0.00004 -0.19414 0.00000 0.09797 20 1PZ -0.00001 -0.08616 0.00000 -0.00845 0.00000 21 9 H 1S -0.01821 0.00007 0.38286 0.00003 0.05764 22 10 H 1S 0.10205 -0.00009 -0.21589 -0.00003 -0.20755 23 11 C 1S 0.05953 0.00000 0.05482 0.00000 0.01224 24 1PX 0.10532 -0.00005 -0.16271 -0.00003 -0.15702 25 1PY 0.26196 -0.00009 0.30297 0.00001 -0.02147 26 1PZ 0.00010 0.64606 -0.00004 0.00849 -0.00003 27 12 H 1S -0.25977 -0.00027 -0.35011 -0.00002 -0.01904 28 13 H 1S 0.11277 0.53583 0.03539 0.00607 -0.06368 29 14 H 1S 0.11287 -0.53558 0.03572 -0.00608 -0.06366 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 C 1S 0.07053 -0.19960 0.27420 0.54406 2 1PX 0.09805 -0.11282 0.12120 0.03870 3 1PY 0.09033 0.00486 -0.07782 -0.11710 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.00504 0.09250 -0.16348 -0.35160 6 3 H 1S -0.15480 0.21852 -0.23931 -0.31082 7 4 H 1S 0.00505 0.09249 -0.16347 -0.35160 8 5 C 1S -0.37527 0.16134 0.08852 -0.00948 9 1PX -0.06490 0.12342 -0.18059 0.00609 10 1PY -0.28499 0.17648 -0.02398 0.25082 11 1PZ 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.50203 -0.30266 0.04154 -0.15263 13 7 N 1S -0.03238 0.00013 -0.02239 0.00151 14 1PX 0.24738 -0.02764 -0.21090 0.02300 15 1PY 0.16171 -0.18842 0.16016 -0.23523 16 1PZ 0.00000 0.00000 0.00000 0.00000 17 8 C 1S -0.03684 -0.27649 0.14354 -0.21196 18 1PX 0.05696 -0.03100 0.24446 -0.15205 19 1PY 0.37607 0.10274 -0.26685 0.10504 20 1PZ 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.02684 0.14241 -0.16147 0.16366 22 10 H 1S 0.33328 0.30557 -0.37075 0.29098 23 11 C 1S 0.17976 0.44970 0.41356 -0.07297 24 1PX -0.08001 -0.11069 -0.09310 0.03580 25 1PY -0.14932 -0.07195 0.02223 -0.01094 26 1PZ 0.00000 0.00000 -0.00002 0.00001 27 12 H 1S -0.00118 -0.22039 -0.24455 0.04304 28 13 H 1S -0.18394 -0.32585 -0.24990 0.04255 29 14 H 1S -0.18406 -0.32593 -0.24986 0.04253 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06703 2 1PX 0.02915 1.11266 3 1PY -0.05042 0.07400 1.04402 4 1PZ 0.00000 0.00000 0.00000 1.15259 5 2 H 1S 0.49869 -0.19044 -0.45212 0.69019 0.85767 6 3 H 1S 0.50143 0.82755 0.18586 -0.00001 0.02294 7 4 H 1S 0.49869 -0.19045 -0.45211 -0.69019 0.01851 8 5 C 1S 0.24664 -0.28475 0.42678 0.00001 0.01104 9 1PX 0.19972 -0.10264 0.33109 0.00000 -0.01000 10 1PY -0.37331 0.35402 -0.49861 -0.00001 0.00306 11 1PZ 0.00000 0.00000 -0.00001 0.13702 -0.00891 12 6 H 1S -0.00827 0.00225 -0.02215 0.00000 0.03993 13 7 N 1S -0.00634 0.03812 0.00590 0.00000 -0.01098 14 1PX -0.00769 0.02457 -0.00487 0.00000 -0.00640 15 1PY 0.01321 0.00220 0.00476 0.00000 0.00307 16 1PZ 0.00000 0.00000 0.00000 -0.06363 -0.06636 17 8 C 1S -0.02229 0.00763 -0.00820 0.00000 0.00214 18 1PX -0.01324 -0.00299 -0.01488 0.00000 0.00868 19 1PY 0.00359 -0.00678 -0.02802 0.00000 0.00778 20 1PZ 0.00000 0.00000 0.00000 0.03366 0.07777 21 9 H 1S 0.04593 -0.06451 0.06807 0.00000 0.00495 22 10 H 1S 0.00396 -0.01729 -0.00254 0.00000 0.01655 23 11 C 1S 0.00267 0.00053 -0.00153 0.00000 0.00049 24 1PX 0.00729 -0.00192 0.00173 0.00000 0.00058 25 1PY -0.00202 0.00202 -0.00132 0.00000 -0.00025 26 1PZ 0.00000 0.00000 0.00000 -0.00160 -0.00482 27 12 H 1S -0.00178 0.00178 0.00208 0.00000 -0.00104 28 13 H 1S -0.00044 -0.00086 -0.00161 0.00377 0.00937 29 14 H 1S -0.00044 -0.00086 -0.00161 -0.00377 -0.00781 6 7 8 9 10 6 3 H 1S 0.85652 7 4 H 1S 0.02293 0.85767 8 5 C 1S -0.01467 0.01104 1.08440 9 1PX 0.03133 -0.01000 0.10716 0.88018 10 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0.00117 11 12 13 14 15 11 1PZ 1.40085 12 6 H 1S 0.00001 0.83205 13 7 N 1S -0.00001 -0.03717 1.36225 14 1PX -0.00001 -0.01367 -0.01058 1.07883 15 1PY 0.00001 0.00319 0.02810 -0.01940 1.11225 16 1PZ 0.67431 0.00000 0.00000 0.00000 0.00001 17 8 C 1S -0.00001 0.05785 0.25756 -0.28537 -0.38494 18 1PX 0.00000 0.05423 0.29682 -0.15288 -0.38278 19 1PY -0.00001 0.06290 0.37812 -0.36176 -0.36294 20 1PZ -0.59647 0.00000 -0.00001 0.00001 0.00002 21 9 H 1S 0.00000 -0.01127 0.50863 -0.33854 0.73392 22 10 H 1S 0.00000 0.00551 -0.01995 0.00932 0.00775 23 11 C 1S 0.00000 -0.00603 -0.01903 0.01737 -0.01016 24 1PX 0.00000 -0.01369 -0.03416 0.01083 0.01819 25 1PY -0.00001 -0.00207 -0.04122 0.00783 -0.00028 26 1PZ 0.03484 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S 0.00005 -0.00463 -0.03203 0.01338 0.01529 28 13 H 1S -0.06599 0.00601 0.03089 -0.01828 -0.02338 29 14 H 1S 0.06595 0.00602 0.03093 -0.01831 -0.02340 16 17 18 19 20 16 1PZ 1.23086 17 8 C 1S 0.00001 1.08474 18 1PX 0.00001 -0.02018 0.94614 19 1PY 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28 13 H 1S -0.69052 0.02389 0.85021 29 14 H 1S 0.69004 0.02390 0.02183 0.85020 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06703 2 1PX 0.00000 1.11266 3 1PY 0.00000 0.00000 1.04402 4 1PZ 0.00000 0.00000 0.00000 1.15259 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85767 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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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 1PZ 1.23086 17 8 C 1S 0.00000 1.08474 18 1PX 0.00000 0.00000 0.94614 19 1PY 0.00000 0.00000 0.00000 1.01321 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38345 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 0.78303 22 10 H 1S 0.00000 0.81495 23 11 C 1S 0.00000 0.00000 1.07026 24 1PX 0.00000 0.00000 0.00000 1.01364 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15047 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 1.16472 27 12 H 1S 0.00000 0.86945 28 13 H 1S 0.00000 0.00000 0.85021 29 14 H 1S 0.00000 0.00000 0.00000 0.85020 Gross orbital populations: 1 1 1 C 1S 1.06703 2 1PX 1.11266 3 1PY 1.04402 4 1PZ 1.15259 5 2 H 1S 0.85767 6 3 H 1S 0.85652 7 4 H 1S 0.85767 8 5 C 1S 1.08440 9 1PX 0.88018 10 1PY 1.07567 11 1PZ 1.40085 12 6 H 1S 0.83205 13 7 N 1S 1.36225 14 1PX 1.07883 15 1PY 1.11225 16 1PZ 1.23086 17 8 C 1S 1.08474 18 1PX 0.94614 19 1PY 1.01321 20 1PZ 1.38345 21 9 H 1S 0.78303 22 10 H 1S 0.81495 23 11 C 1S 1.07026 24 1PX 1.01364 25 1PY 1.15047 26 1PZ 1.16472 27 12 H 1S 0.86945 28 13 H 1S 0.85021 29 14 H 1S 0.85020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376303 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857675 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856523 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857675 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.441099 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832054 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 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 N 4.784192 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.427540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.783035 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814949 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869449 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 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.850209 0.000000 14 H 0.000000 0.850197 Mulliken charges: 1 1 C -0.376303 2 H 0.142325 3 H 0.143477 4 H 0.142325 5 C -0.441099 6 H 0.167946 7 N 0.215808 8 C -0.427540 9 H 0.216965 10 H 0.185051 11 C -0.399102 12 H 0.130551 13 H 0.149791 14 H 0.149803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051825 5 C -0.273153 7 N 0.432773 8 C -0.242489 11 C 0.031044 APT charges: 1 1 C -0.395544 2 H 0.131718 3 H 0.174967 4 H 0.131717 5 C -0.845218 6 H 0.227804 7 N 0.922013 8 C -0.728681 9 H 0.179557 10 H 0.193655 11 C -0.493387 12 H 0.152660 13 H 0.174345 14 H 0.174392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042857 5 C -0.617414 7 N 1.101570 8 C -0.535025 11 C 0.008010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9070 Y= 1.2331 Z= -0.0001 Tot= 1.5307 N-N= 1.156619306814D+02 E-N=-1.936129703415D+02 KE=-1.857006480968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193021 -1.031282 2 O -0.979267 -0.990125 3 O -0.934644 -0.947795 4 O -0.822784 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593008 -0.556441 8 O -0.543199 -0.521204 9 O -0.505907 -0.514869 10 O -0.496701 -0.484041 11 O -0.483439 -0.464282 12 O -0.465634 -0.459671 13 O -0.449781 -0.443754 14 O -0.445605 -0.452162 15 O -0.263872 -0.298683 16 V 0.040364 -0.221845 17 V 0.104995 -0.222941 18 V 0.162544 -0.175897 19 V 0.176041 -0.161291 20 V 0.202824 -0.198721 21 V 0.214095 -0.205417 22 V 0.216687 -0.213971 23 V 0.221768 -0.179683 24 V 0.226134 -0.215474 25 V 0.232761 -0.159209 26 V 0.245244 -0.191389 27 V 0.246402 -0.227611 28 V 0.253298 -0.198815 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857006480968D+01 Exact polarizability: 88.113 18.335 37.155 0.001 0.000 19.611 Approx polarizability: 56.503 14.306 28.015 0.000 0.000 12.427 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 --- -1.8365 -1.7220 -1.5347 -0.0021 0.0250 0.2123 Low frequencies --- 41.8726 103.3745 158.2558 Diagonal vibrational polarizability: 8.2145333 4.8495745 32.5832413 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 -- 41.8725 103.3745 158.2558 Red. masses -- 1.0650 1.0969 2.0715 Frc consts -- 0.0011 0.0069 0.0306 IR Inten -- 0.4583 0.0584 5.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.10 2 1 -0.01 -0.06 -0.07 -0.42 -0.23 -0.24 0.15 0.17 0.26 3 1 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 -0.12 4 1 0.01 0.06 -0.07 0.42 0.23 -0.24 -0.15 -0.17 0.26 5 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 6 1 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.07 7 7 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 8 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.26 9 1 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.10 10 1 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.58 11 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.13 12 1 0.00 0.00 -0.56 0.00 0.00 0.11 0.00 0.00 0.29 13 1 -0.07 -0.48 0.29 -0.06 0.03 0.07 -0.24 0.06 0.22 14 1 0.07 0.48 0.29 0.06 -0.03 0.07 0.24 -0.06 0.22 4 5 6 A A A Frequencies -- 214.0158 346.2756 387.8743 Red. masses -- 2.7879 2.2874 2.9895 Frc consts -- 0.0752 0.1616 0.2650 IR Inten -- 0.5956 17.4360 0.7752 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.11 0.00 0.00 0.00 -0.04 0.18 -0.05 0.00 2 1 0.38 0.06 0.00 0.11 -0.17 -0.14 0.28 -0.08 0.00 3 1 0.19 0.36 0.00 0.00 0.00 -0.15 0.16 0.11 0.00 4 1 0.38 0.06 0.00 -0.11 0.17 -0.14 0.28 -0.08 0.00 5 6 -0.03 -0.06 0.00 0.00 0.00 0.23 0.05 -0.12 0.00 6 1 -0.16 0.03 0.00 0.00 0.00 0.54 0.10 -0.14 0.00 7 7 -0.03 -0.17 0.00 0.00 0.00 -0.23 0.03 0.10 0.00 8 6 -0.11 -0.10 0.00 0.00 0.00 0.01 -0.12 0.23 0.00 9 1 -0.03 -0.15 0.00 0.00 0.00 -0.52 0.21 0.18 0.00 10 1 -0.22 -0.14 0.00 0.00 0.00 0.39 -0.08 0.22 0.00 11 6 -0.08 0.17 0.00 0.00 0.00 0.05 -0.18 -0.13 0.00 12 1 0.12 0.23 0.00 0.00 0.00 0.11 -0.49 -0.23 0.00 13 1 -0.18 0.26 0.00 -0.06 0.01 0.08 -0.03 -0.28 0.00 14 1 -0.18 0.26 0.00 0.06 -0.01 0.08 -0.03 -0.28 0.00 7 8 9 A A A Frequencies -- 654.4437 689.4859 758.3254 Red. masses -- 3.2445 1.2155 1.4697 Frc consts -- 0.8187 0.3405 0.4980 IR Inten -- 10.3885 59.6570 206.9423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.34 0.15 0.00 -0.11 0.15 0.08 -0.04 0.06 0.03 3 1 0.03 -0.42 0.00 0.00 0.00 0.09 0.00 0.00 0.05 4 1 -0.34 0.15 0.00 0.11 -0.15 0.08 0.04 -0.06 0.03 5 6 0.22 0.19 0.00 0.00 0.00 -0.12 0.00 0.00 -0.07 6 1 0.08 0.25 0.00 0.00 0.00 0.90 0.00 0.00 0.27 7 7 0.18 -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 0.11 8 6 -0.09 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.15 9 1 0.14 -0.17 0.00 0.00 0.00 0.19 0.00 0.00 -0.17 10 1 -0.32 -0.09 0.00 0.00 0.00 -0.18 0.00 0.00 0.86 11 6 -0.18 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 12 1 -0.26 -0.06 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 13 1 -0.14 -0.08 0.01 0.05 -0.01 -0.02 -0.20 0.03 0.08 14 1 -0.14 -0.08 -0.01 -0.05 0.01 -0.02 0.20 -0.03 0.08 10 11 12 A A A Frequencies -- 961.5464 973.4303 1006.0895 Red. masses -- 1.1658 1.4228 1.3849 Frc consts -- 0.6350 0.7943 0.8259 IR Inten -- 42.5213 17.9584 4.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.08 -0.03 0.00 0.00 0.00 -0.03 2 1 0.04 -0.06 -0.03 -0.08 0.01 -0.01 -0.05 0.09 0.04 3 1 0.00 0.00 -0.04 0.11 -0.29 0.00 0.00 0.00 0.05 4 1 -0.04 0.06 -0.03 -0.08 0.01 0.01 0.05 -0.09 0.04 5 6 0.00 0.00 -0.04 0.03 0.03 0.00 0.00 0.00 0.02 6 1 0.00 0.00 0.12 0.08 -0.01 0.00 0.00 0.00 -0.06 7 7 0.00 0.00 0.10 -0.03 0.09 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 0.11 9 1 0.00 0.00 -0.89 -0.03 0.08 0.00 0.00 0.00 0.10 10 1 0.00 0.00 -0.40 0.24 0.06 0.00 0.00 0.00 -0.10 11 6 0.00 0.00 -0.01 -0.07 -0.11 0.00 0.00 0.00 -0.15 12 1 0.00 0.00 0.03 0.56 0.13 0.00 0.00 0.00 0.28 13 1 -0.04 0.00 0.02 -0.39 0.26 0.00 -0.61 0.03 0.22 14 1 0.04 0.00 0.02 -0.39 0.26 0.00 0.61 -0.03 0.22 13 14 15 A A A Frequencies -- 1018.3901 1027.9998 1131.7300 Red. masses -- 1.3863 1.4453 2.6925 Frc consts -- 0.8471 0.8999 2.0319 IR Inten -- 0.4372 38.2593 7.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 -0.15 -0.01 0.00 -0.05 0.19 0.00 2 1 0.29 -0.52 -0.21 0.31 -0.10 0.02 -0.31 0.22 0.00 3 1 0.00 0.00 -0.28 -0.23 0.72 0.00 -0.02 -0.03 0.00 4 1 -0.29 0.52 -0.21 0.31 -0.10 -0.02 -0.31 0.22 0.00 5 6 0.00 0.00 -0.11 0.05 0.01 0.00 -0.05 -0.21 0.00 6 1 0.00 0.00 0.12 0.18 -0.07 0.00 -0.23 -0.06 0.00 7 7 0.00 0.00 -0.01 0.08 -0.02 0.00 0.07 -0.08 0.00 8 6 0.00 0.00 0.02 0.01 0.01 0.00 -0.09 0.15 0.00 9 1 0.00 0.00 0.20 0.11 0.00 0.00 0.44 0.10 0.00 10 1 0.00 0.00 0.03 0.03 0.01 0.00 -0.11 0.10 0.00 11 6 0.00 0.00 -0.03 -0.05 -0.05 0.00 0.11 -0.10 0.00 12 1 0.00 0.00 0.05 0.22 0.05 0.00 0.50 0.06 0.00 13 1 -0.10 0.01 0.04 -0.18 0.10 0.00 -0.02 0.11 -0.04 14 1 0.10 -0.01 0.04 -0.18 0.10 0.00 -0.02 0.11 0.04 16 17 18 A A A Frequencies -- 1207.4593 1252.3751 1252.6526 Red. masses -- 1.7201 1.1118 1.0777 Frc consts -- 1.4776 1.0274 0.9963 IR Inten -- 6.9702 20.9663 1.9613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.00 0.00 -0.02 0.00 -0.05 -0.04 0.00 2 1 -0.15 0.22 0.06 0.15 0.22 0.19 0.29 0.37 0.35 3 1 0.00 -0.01 0.00 0.03 -0.14 0.00 0.02 -0.26 0.00 4 1 -0.15 0.22 -0.06 0.15 0.22 -0.19 0.29 0.37 -0.35 5 6 -0.01 -0.12 0.00 -0.01 0.04 0.00 0.01 -0.01 0.00 6 1 0.61 -0.48 0.00 0.43 -0.25 0.00 -0.21 0.12 0.00 7 7 0.02 0.04 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 8 6 0.09 -0.10 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 9 1 0.06 0.04 0.00 -0.11 -0.03 0.00 0.07 0.01 0.00 10 1 0.25 -0.02 0.00 -0.45 -0.14 0.00 0.32 0.12 0.00 11 6 -0.10 0.06 0.00 0.03 -0.06 0.00 0.00 0.03 0.00 12 1 -0.29 -0.03 0.00 0.02 -0.04 0.01 0.02 0.02 -0.01 13 1 -0.09 -0.08 0.07 0.19 0.23 -0.22 -0.07 -0.10 0.10 14 1 -0.09 -0.08 -0.07 0.18 0.23 0.22 -0.06 -0.11 -0.10 19 20 21 A A A Frequencies -- 1252.9902 1258.1211 1258.6512 Red. masses -- 1.0525 1.0495 1.1035 Frc consts -- 0.9736 0.9788 1.0299 IR Inten -- 32.7328 37.4466 25.0930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 2 1 -0.01 0.00 0.00 0.48 -0.04 0.06 0.01 0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.00 0.72 0.01 -0.01 0.00 4 1 0.02 0.00 0.00 -0.48 0.04 0.06 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.02 0.25 -0.13 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.07 -0.01 0.00 10 1 0.01 0.00 0.01 0.00 0.00 -0.01 -0.39 -0.11 0.00 11 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.07 0.03 0.00 12 1 0.00 0.00 0.72 0.00 0.00 0.02 0.34 0.09 0.00 13 1 0.25 -0.42 0.07 0.01 -0.01 0.00 -0.19 -0.40 0.34 14 1 -0.25 0.41 0.06 -0.01 0.01 0.00 -0.19 -0.40 -0.34 22 23 24 A A A Frequencies -- 1328.0466 1340.6992 1345.4120 Red. masses -- 1.3831 1.2722 1.4529 Frc consts -- 1.4372 1.3474 1.5496 IR Inten -- 48.8310 9.4271 68.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.08 -0.11 0.00 0.03 -0.04 0.00 2 1 -0.17 0.23 0.15 -0.36 0.25 0.12 -0.11 0.06 0.02 3 1 -0.03 0.25 0.00 -0.06 0.53 0.00 -0.02 0.17 0.00 4 1 -0.17 0.23 -0.15 -0.36 0.25 -0.12 -0.11 0.06 -0.02 5 6 -0.01 -0.06 0.00 0.00 0.04 0.00 0.00 0.04 0.00 6 1 -0.40 0.19 0.00 0.10 -0.04 0.00 0.16 -0.07 0.00 7 7 0.03 0.07 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 8 6 0.14 -0.01 0.00 -0.05 0.01 0.00 -0.08 0.02 0.00 9 1 -0.04 0.03 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.00 10 1 -0.56 -0.24 0.00 0.27 0.11 0.00 0.19 0.09 0.00 11 6 -0.03 -0.02 0.00 -0.03 0.01 0.00 0.17 -0.02 0.00 12 1 -0.17 -0.06 0.00 0.24 0.09 0.00 -0.56 -0.21 0.00 13 1 -0.19 0.08 0.05 0.21 -0.10 -0.06 -0.40 0.22 0.13 14 1 -0.19 0.08 -0.05 0.21 -0.10 0.06 -0.40 0.22 -0.13 25 26 27 A A A Frequencies -- 1480.2699 1541.1533 1731.1488 Red. masses -- 3.4672 1.4447 8.2251 Frc consts -- 4.4762 2.0217 14.5231 IR Inten -- 0.1131 15.3295 594.4268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.03 -0.05 0.00 0.02 -0.02 0.00 2 1 0.00 0.03 0.03 0.02 -0.03 -0.01 0.03 -0.01 0.01 3 1 -0.03 0.17 0.00 0.01 -0.07 0.00 0.01 -0.13 0.00 4 1 0.00 0.03 -0.03 0.02 -0.03 0.01 0.03 -0.01 -0.01 5 6 0.25 -0.07 0.00 -0.15 0.10 0.00 -0.33 0.00 0.00 6 1 -0.17 0.21 0.00 0.07 -0.04 0.00 -0.25 0.10 0.00 7 7 -0.10 0.17 0.00 0.01 -0.03 0.00 0.52 0.25 0.00 8 6 -0.21 -0.23 0.00 0.04 -0.03 0.00 -0.30 -0.24 0.00 9 1 0.61 0.44 0.00 0.89 0.38 0.00 -0.49 -0.20 0.00 10 1 -0.13 -0.19 0.00 -0.06 -0.07 0.00 0.13 -0.01 0.00 11 6 0.07 0.02 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 12 1 -0.06 -0.03 0.00 -0.03 -0.01 0.00 -0.04 -0.03 0.00 13 1 0.15 -0.05 -0.04 -0.01 0.00 0.00 0.08 -0.04 -0.05 14 1 0.15 -0.05 0.04 -0.01 0.00 0.00 0.08 -0.04 0.05 28 29 30 A A A Frequencies -- 2681.7771 2685.4980 2691.0936 Red. masses -- 1.0847 1.0847 1.0849 Frc consts -- 4.5963 4.6091 4.6291 IR Inten -- 36.2643 60.9763 25.5141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.14 0.42 -0.55 0.01 0.03 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.14 -0.42 -0.54 -0.01 -0.03 -0.04 0.00 0.00 0.00 5 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.04 0.26 -0.75 0.00 13 1 0.02 0.02 0.04 -0.31 -0.31 -0.54 -0.18 -0.14 -0.35 14 1 -0.02 -0.02 0.04 0.31 0.31 -0.54 -0.18 -0.14 0.35 31 32 33 A A A Frequencies -- 2693.0203 2758.7927 2775.7167 Red. masses -- 1.0833 1.0559 1.0578 Frc consts -- 4.6290 4.7351 4.8018 IR Inten -- 19.1753 217.8200 30.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 2 1 0.05 0.25 -0.39 0.02 0.03 -0.05 -0.05 -0.11 0.16 3 1 0.73 0.10 0.00 -0.18 -0.03 0.00 0.33 0.06 0.00 4 1 0.05 0.25 0.39 0.02 0.03 0.05 -0.05 -0.11 -0.16 5 6 0.00 0.01 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00 6 1 -0.08 -0.11 0.00 -0.27 -0.44 0.00 0.36 0.57 0.00 7 7 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 9 1 0.00 0.01 0.00 -0.21 0.45 0.00 -0.04 0.08 0.00 10 1 0.01 -0.02 0.00 0.21 -0.60 0.00 0.18 -0.51 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 0.06 0.00 -0.02 0.10 0.00 13 1 0.00 0.00 -0.01 -0.06 -0.06 -0.12 -0.07 -0.07 -0.13 14 1 0.00 0.00 0.01 -0.06 -0.06 0.12 -0.07 -0.07 0.13 34 35 36 A A A Frequencies -- 2780.9893 2782.9849 2792.2080 Red. masses -- 1.0367 1.0419 1.0694 Frc consts -- 4.7237 4.7543 4.9122 IR Inten -- 20.6975 29.6262 202.5413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 2 1 0.07 0.19 -0.27 -0.07 -0.20 0.29 -0.01 -0.04 0.06 3 1 -0.38 -0.07 0.00 0.37 0.07 0.00 0.05 0.01 0.00 4 1 0.07 0.19 0.27 -0.07 -0.20 -0.29 -0.01 -0.04 -0.06 5 6 0.00 -0.01 0.00 0.01 0.03 0.00 0.01 0.02 0.00 6 1 0.08 0.13 0.00 -0.21 -0.33 0.00 -0.14 -0.22 0.00 7 7 -0.01 0.02 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 8 6 0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 9 1 0.15 -0.34 0.00 0.07 -0.13 0.00 0.31 -0.70 0.00 10 1 0.01 -0.04 0.00 -0.07 0.21 0.00 0.16 -0.46 0.00 11 6 0.03 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.11 0.38 0.00 -0.11 0.36 0.00 0.07 -0.20 0.00 13 1 -0.15 -0.17 -0.31 -0.13 -0.15 -0.27 0.06 0.07 0.12 14 1 -0.15 -0.17 0.31 -0.13 -0.15 0.27 0.06 0.07 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 118.30197 694.15183 789.82502 X 0.99995 -0.01013 0.00000 Y 0.01013 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73214 0.12478 0.10966 Rotational constants (GHZ): 15.25538 2.59992 2.28499 Zero-point vibrational energy 301244.6 (Joules/Mol) 71.99919 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.25 148.73 227.69 307.92 498.21 (Kelvin) 558.06 941.60 992.02 1091.06 1383.45 1400.55 1447.54 1465.23 1479.06 1628.30 1737.26 1801.89 1802.29 1802.77 1810.15 1810.92 1910.76 1928.96 1935.75 2129.78 2217.37 2490.73 3858.47 3863.83 3871.88 3874.65 3969.28 3993.63 4001.22 4004.09 4017.36 Zero-point correction= 0.114738 (Hartree/Particle) Thermal correction to Energy= 0.121679 Thermal correction to Enthalpy= 0.122623 Thermal correction to Gibbs Free Energy= 0.083917 Sum of electronic and zero-point Energies= 0.138353 Sum of electronic and thermal Energies= 0.145294 Sum of electronic and thermal Enthalpies= 0.146239 Sum of electronic and thermal Free Energies= 0.107532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.355 22.962 81.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.676 Vibrational 74.577 17.000 17.089 Vibration 1 0.595 1.980 5.168 Vibration 2 0.605 1.947 3.390 Vibration 3 0.621 1.893 2.571 Vibration 4 0.644 1.820 2.009 Vibration 5 0.724 1.583 1.183 Vibration 6 0.756 1.496 1.008 Q Log10(Q) Ln(Q) Total Bot 0.251830D-38 -38.598892 -88.877233 Total V=0 0.150252D+15 14.176821 32.643337 Vib (Bot) 0.117289D-50 -50.930744 -117.272371 Vib (Bot) 1 0.494053D+01 0.693774 1.597473 Vib (Bot) 2 0.198397D+01 0.297535 0.685099 Vib (Bot) 3 0.127814D+01 0.106579 0.245408 Vib (Bot) 4 0.926539D+00 -0.033136 -0.076299 Vib (Bot) 5 0.534095D+00 -0.272382 -0.627182 Vib (Bot) 6 0.463562D+00 -0.333892 -0.768815 Vib (V=0) 0.699793D+02 1.844969 4.248199 Vib (V=0) 1 0.546577D+01 0.737651 1.698505 Vib (V=0) 2 0.254600D+01 0.405859 0.934525 Vib (V=0) 3 0.187246D+01 0.272413 0.627254 Vib (V=0) 4 0.155284D+01 0.191127 0.440086 Vib (V=0) 5 0.123161D+01 0.090474 0.208324 Vib (V=0) 6 0.118183D+01 0.072554 0.167063 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.911665D+05 4.959835 11.420442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000104 0.000000860 -0.000002282 2 1 0.000000041 0.000000003 0.000000759 3 1 -0.000000442 -0.000000531 0.000000676 4 1 -0.000000766 -0.000000601 0.000000243 5 6 -0.000000801 -0.000000814 0.000000608 6 1 -0.000000980 0.000000700 0.000000706 7 7 -0.000001678 0.000005187 0.000001289 8 6 0.000000587 -0.000005682 -0.000000758 9 1 -0.000000213 0.000000157 -0.000000865 10 1 -0.000000647 0.000000244 -0.000000387 11 6 0.000002310 0.000001753 -0.000000068 12 1 -0.000000584 -0.000000398 -0.000000603 13 1 0.000001317 -0.000001258 0.000000565 14 1 0.000001754 0.000000382 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005682 RMS 0.000001498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006890 RMS 0.000001407 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00011 0.00075 0.01196 0.01394 0.01478 Eigenvalues --- 0.01602 0.02949 0.04537 0.04619 0.04666 Eigenvalues --- 0.04739 0.10523 0.10539 0.11117 0.11288 Eigenvalues --- 0.12052 0.12263 0.12590 0.12961 0.14380 Eigenvalues --- 0.15174 0.16013 0.20534 0.25937 0.25946 Eigenvalues --- 0.26118 0.26158 0.27897 0.28015 0.28328 Eigenvalues --- 0.28522 0.29702 0.44199 0.44567 0.63856 Eigenvalues --- 0.74999 Angle between quadratic step and forces= 87.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024055 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R2 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R3 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R4 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R5 2.04292 0.00000 0.00000 0.00001 0.00001 2.04293 R6 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R7 2.52854 0.00001 0.00000 0.00001 0.00001 2.52855 R8 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R9 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R10 2.81100 0.00000 0.00000 0.00001 0.00001 2.81100 R11 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R12 2.07982 0.00000 0.00000 0.00001 0.00001 2.07982 R13 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A1 1.87368 0.00000 0.00000 0.00001 0.00001 1.87368 A2 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A3 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A4 1.87370 0.00000 0.00000 -0.00001 -0.00001 1.87368 A5 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A6 1.94936 0.00000 0.00000 0.00000 0.00000 1.94937 A7 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05130 A8 2.14365 0.00000 0.00000 0.00001 0.00001 2.14365 A9 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A10 2.21841 0.00000 0.00000 0.00000 0.00000 2.21841 A11 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A12 2.03641 0.00000 0.00000 0.00000 0.00000 2.03640 A13 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A14 2.11646 0.00000 0.00000 -0.00001 -0.00001 2.11645 A15 2.04623 0.00000 0.00000 0.00001 0.00001 2.04625 A16 1.98876 0.00000 0.00000 -0.00001 -0.00001 1.98875 A17 1.93000 0.00000 0.00000 -0.00001 -0.00001 1.93000 A18 1.92997 0.00000 0.00000 0.00003 0.00003 1.93000 A19 1.86969 0.00000 0.00000 -0.00001 -0.00001 1.86968 A20 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 A21 1.87058 0.00000 0.00000 -0.00001 -0.00001 1.87057 D1 2.09085 0.00000 0.00000 0.00002 0.00002 2.09087 D2 -1.05075 0.00000 0.00000 0.00003 0.00003 -1.05072 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D5 -2.09089 0.00000 0.00000 0.00003 0.00003 -2.09087 D6 1.05069 0.00000 0.00000 0.00003 0.00003 1.05072 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D16 2.10643 0.00000 0.00000 0.00061 0.00061 2.10704 D17 -2.10765 0.00000 0.00000 0.00061 0.00061 -2.10704 D18 3.14100 0.00000 0.00000 0.00059 0.00059 3.14159 D19 -1.03512 0.00000 0.00000 0.00057 0.00057 -1.03455 D20 1.03398 0.00000 0.00000 0.00057 0.00057 1.03455 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.255117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1005 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4848 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3415 -DE/DX = 0.0 ! ! R7 R(7,8) 1.338 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0246 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0824 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4875 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4795 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.6905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.355 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0401 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.531 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.8219 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.6471 -DE/DX = 0.0 ! ! A10 A(5,7,8) 127.1056 -DE/DX = 0.0 ! ! A11 A(5,7,9) 116.2169 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.6775 -DE/DX = 0.0 ! ! A13 A(7,8,10) 121.4956 -DE/DX = 0.0 ! ! A14 A(7,8,11) 121.264 -DE/DX = 0.0 ! ! A15 A(10,8,11) 117.2404 -DE/DX = 0.0 ! ! A16 A(8,11,12) 113.9473 -DE/DX = 0.0 ! ! A17 A(8,11,13) 110.581 -DE/DX = 0.0 ! ! A18 A(8,11,14) 110.5792 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1252 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1244 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1766 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 119.7967 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.2037 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -0.0006 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) -180.001 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -119.7994 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) 60.2002 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 0.0028 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) 180.0022 -DE/DX = 0.0 ! ! D9 D(6,5,7,8) 180.0024 -DE/DX = 0.0 ! ! D10 D(6,5,7,9) 0.0019 -DE/DX = 0.0 ! ! D11 D(5,7,8,10) -0.0022 -DE/DX = 0.0 ! ! D12 D(5,7,8,11) -180.0 -DE/DX = 0.0 ! ! D13 D(9,7,8,10) 179.9983 -DE/DX = 0.0 ! ! D14 D(9,7,8,11) 0.0005 -DE/DX = 0.0 ! ! D15 D(7,8,11,12) -0.0361 -DE/DX = 0.0 ! ! D16 D(7,8,11,13) 120.6897 -DE/DX = 0.0 ! ! D17 D(7,8,11,14) -120.7595 -DE/DX = 0.0 ! ! D18 D(10,8,11,12) 179.966 -DE/DX = 0.0 ! ! D19 D(10,8,11,13) -59.3082 -DE/DX = 0.0 ! ! D20 D(10,8,11,14) 59.2426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H9N1|AOZ15|26-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.03885733,-0.6571255197,-0.2960714849|H,-1.78 52322177,-0.8629853735,-1.3469240119|H,-3.1249128829,-0.5080783988,-0. 2446069804|H,-1.8038821768,-1.5622197709,0.2840822353|C,-1.3127229654, 0.5302172691,0.2212653725|H,-1.904483069,1.3641877585,0.5720100707|N,0 .0260976934,0.6008452317,0.2668918882|C,0.8976725043,-0.3358317698,-0. 124725542|H,0.4210631118,1.4681496907,0.643271301|H,0.5657866832,-1.28 13930852,-0.5339059964|C,2.3651981321,-0.119000554,-0.014939439|H,2.64 08507156,0.8553334214,0.4052835875|H,2.8233027749,-0.8889528653,0.6242 90421|H,2.8421060266,-0.1919190343,-1.0041554216||Version=EM64W-G09Rev 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