Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9348. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_op tmin_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.39908 -1.26007 0. C -1.87722 -1.26007 0. C -2.63619 1.07736 -0.13319 H -3.79104 -1.94547 -0.79278 H -1.4886 -1.7014 -0.95233 H -2.67187 1.82343 0.6998 H -2.59707 1.65495 -1.09092 O -3.86829 0.18425 -0.10359 O -1.40845 0.1805 0.14518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,4) 1.1189 estimate D2E/DX2 ! ! R3 R(1,8) 1.5222 estimate D2E/DX2 ! ! R4 R(2,5) 1.1193 estimate D2E/DX2 ! ! R5 R(2,9) 1.5219 estimate D2E/DX2 ! ! R6 R(3,6) 1.1188 estimate D2E/DX2 ! ! R7 R(3,7) 1.1191 estimate D2E/DX2 ! ! R8 R(3,8) 1.522 estimate D2E/DX2 ! ! R9 R(3,9) 1.5457 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.5067 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.9539 estimate D2E/DX2 ! ! A3 A(4,1,8) 115.1534 estimate D2E/DX2 ! ! A4 A(1,2,5) 110.3173 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.9403 estimate D2E/DX2 ! ! A6 A(5,2,9) 110.332 estimate D2E/DX2 ! ! A7 A(6,3,7) 107.1046 estimate D2E/DX2 ! ! A8 A(6,3,8) 110.5486 estimate D2E/DX2 ! ! A9 A(6,3,9) 106.1507 estimate D2E/DX2 ! ! A10 A(7,3,8) 110.3522 estimate D2E/DX2 ! ! A11 A(7,3,9) 115.2028 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.3981 estimate D2E/DX2 ! ! A13 A(1,8,3) 107.9735 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.702 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 15.9812 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 136.6 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -110.7615 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 9.8573 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -1.3604 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -125.3458 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -14.3486 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 106.2609 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -122.8844 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 118.8171 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -7.4951 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 131.7383 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -109.9215 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 13.4644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.399082 -1.260072 0.000000 2 6 0 -1.877224 -1.260072 0.000000 3 6 0 -2.636191 1.077361 -0.133186 4 1 0 -3.791044 -1.945466 -0.792776 5 1 0 -1.488597 -1.701399 -0.952334 6 1 0 -2.671868 1.823431 0.699798 7 1 0 -2.597070 1.654946 -1.090922 8 8 0 -3.868288 0.184248 -0.103590 9 8 0 -1.408451 0.180496 0.145183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.462384 2.461171 0.000000 4 H 1.118881 2.181964 3.302458 0.000000 5 H 2.179831 1.119259 3.116005 2.320838 0.000000 6 H 3.244464 3.260240 1.118819 4.205344 4.068673 7 H 3.214135 3.194623 1.119104 3.804922 3.537369 8 O 1.522152 2.461936 1.522035 2.239783 3.152612 9 O 2.461488 1.521861 1.545705 3.328097 2.180022 6 7 8 9 6 H 0.000000 7 H 1.800183 0.000000 8 O 2.182607 2.180315 0.000000 9 O 2.145474 2.261587 2.472388 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157261 -0.661387 -0.166416 2 6 0 -1.036556 0.851804 -0.058085 3 6 0 1.224844 -0.104195 0.113666 4 1 0 -1.906892 -1.048413 0.568539 5 1 0 -1.488479 1.210032 0.901175 6 1 0 2.002806 -0.144642 -0.689388 7 1 0 1.759602 -0.177689 1.093985 8 8 0 0.239092 -1.253781 -0.039084 9 8 0 0.441758 1.209204 -0.112078 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4900086 7.3401987 3.9063244 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.186906188592 -1.249840262575 -0.314480349170 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.958806405169 1.609675929869 -0.109764142579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.314620467941 -0.196900106638 0.214797018988 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 H4 Shell 4 S 6 bf 13 - 13 -3.603503862702 -1.981213888801 1.074382073997 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 H5 Shell 5 S 6 bf 14 - 14 -2.812817971233 2.286628274857 1.702973600286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.784754709670 -0.273333304191 -1.302754905847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.325166195022 -0.335783777433 2.067331972923 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 O8 Shell 8 SP 6 bf 17 - 20 0.451817956049 -2.369303662534 -0.073858335111 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.834801254472 2.285064828988 -0.211797652988 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 113.3396188101 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = 0.477563355141E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08726 -1.02091 -0.93202 -0.86692 -0.75478 Alpha occ. eigenvalues -- -0.62833 -0.58860 -0.57858 -0.56853 -0.50322 Alpha occ. eigenvalues -- -0.48493 -0.44074 -0.41008 -0.33019 Alpha virt. eigenvalues -- -0.04917 0.04073 0.04901 0.08493 0.12388 Alpha virt. eigenvalues -- 0.13774 0.16401 0.16877 0.17480 0.17995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08726 -1.02091 -0.93202 -0.86692 -0.75478 1 1 C 1S 0.25762 -0.07691 0.49322 0.22328 -0.40112 2 1PX 0.16190 -0.09971 -0.03209 -0.12232 0.01551 3 1PY 0.03489 0.09476 0.11997 0.17288 0.24071 4 1PZ 0.03707 -0.01094 0.08026 0.04865 -0.06583 5 2 C 1S 0.23435 0.16017 0.45660 0.21817 0.42389 6 1PX 0.12821 0.14617 -0.04840 -0.13913 0.04408 7 1PY -0.07416 0.05036 -0.13936 -0.15731 0.20419 8 1PZ 0.01645 0.00795 0.05739 0.04880 0.09872 9 3 C 1S 0.33894 0.03542 -0.40917 0.51872 -0.02405 10 1PX -0.16770 0.00478 -0.06175 0.14213 -0.03913 11 1PY -0.01668 0.23314 0.01166 -0.01771 -0.25017 12 1PZ -0.02709 -0.00804 0.01121 0.03471 0.02820 13 4 H 1S 0.07665 -0.02456 0.24124 0.13154 -0.27343 14 5 H 1S 0.08036 0.05741 0.22129 0.12681 0.27930 15 6 H 1S 0.10919 0.01587 -0.20462 0.27077 -0.03398 16 7 H 1S 0.10867 0.00854 -0.19094 0.28586 0.00032 17 8 O 1S 0.60437 -0.59539 -0.09317 -0.34450 0.08302 18 1PX -0.02951 0.02399 -0.26195 0.13931 0.38394 19 1PY 0.20310 -0.06225 -0.02662 0.15182 0.01722 20 1PZ 0.00635 -0.00235 -0.01119 0.03675 0.03236 21 9 O 1S 0.45533 0.70163 -0.11779 -0.36080 -0.10731 22 1PX -0.05756 -0.05894 -0.22035 0.10263 -0.38848 23 1PY -0.16989 -0.10077 0.06146 -0.15862 0.07524 24 1PZ 0.02622 0.02550 -0.00066 0.03592 0.01910 6 7 8 9 10 O O O O O Eigenvalues -- -0.62833 -0.58860 -0.57858 -0.56853 -0.50322 1 1 C 1S -0.00619 -0.09831 0.13208 -0.14431 0.06172 2 1PX 0.27419 0.25276 -0.34023 -0.10433 0.01449 3 1PY 0.21882 -0.05824 0.05653 0.14637 0.42750 4 1PZ -0.19446 0.07511 0.13836 0.07003 -0.25103 5 2 C 1S -0.01037 -0.05078 -0.19709 0.04252 0.12398 6 1PX 0.16679 0.13304 0.09681 -0.36564 -0.12473 7 1PY -0.22441 0.02950 -0.15052 -0.06602 -0.35974 8 1PZ -0.22054 0.12248 -0.12303 0.24267 -0.30741 9 3 C 1S -0.01974 0.03723 -0.04962 -0.07710 -0.07624 10 1PX -0.29010 -0.17168 -0.29742 -0.33962 0.16256 11 1PY 0.03049 0.11953 -0.29134 0.23007 0.06907 12 1PZ -0.24670 0.53272 0.15689 -0.07415 0.30724 13 4 H 1S -0.26675 -0.13024 0.27282 -0.03749 -0.23298 14 5 H 1S -0.23298 0.00443 -0.24332 0.25421 -0.19133 15 6 H 1S -0.02827 -0.33195 -0.24292 -0.17562 -0.13694 16 7 H 1S -0.24651 0.28537 -0.01649 -0.21597 0.23293 17 8 O 1S -0.18089 -0.09762 -0.05792 0.09860 0.14446 18 1PX -0.04230 -0.28331 0.47698 0.19173 0.07085 19 1PY 0.37432 0.15439 0.21467 -0.01575 -0.32919 20 1PZ -0.18170 0.27406 0.25731 0.05313 -0.00547 21 9 O 1S -0.17351 -0.12194 0.09326 0.01422 0.09225 22 1PX -0.06909 -0.08388 -0.09066 0.53829 0.18163 23 1PY -0.33983 -0.16643 0.06647 -0.23377 0.11976 24 1PZ -0.14427 0.32462 -0.02507 0.16071 -0.09973 11 12 13 14 15 O O O O V Eigenvalues -- -0.48493 -0.44074 -0.41008 -0.33019 -0.04917 1 1 C 1S 0.05782 -0.11799 -0.00857 -0.11546 -0.25845 2 1PX 0.23038 0.13166 0.11735 0.13911 0.03599 3 1PY 0.05475 0.10050 0.27560 0.14903 0.15033 4 1PZ -0.06845 0.26894 0.21191 0.45588 0.58374 5 2 C 1S -0.03194 0.05239 -0.11937 -0.16016 0.23376 6 1PX -0.25725 -0.03003 0.19276 0.17049 -0.11694 7 1PY 0.01452 -0.03632 -0.35334 -0.27721 0.20200 8 1PZ 0.07419 -0.03457 0.21924 0.43262 -0.48346 9 3 C 1S -0.01595 -0.01432 -0.06385 -0.05221 0.01257 10 1PX 0.01244 0.07251 0.18098 0.07062 0.00347 11 1PY -0.24612 0.01717 -0.05086 -0.04743 0.19199 12 1PZ 0.03865 -0.12562 -0.22177 0.11704 0.00556 13 4 H 1S -0.13905 -0.06484 -0.07999 0.04533 0.18896 14 5 H 1S 0.11923 0.01573 -0.14045 0.06599 -0.21654 15 6 H 1S -0.01670 0.12363 0.23779 -0.10806 -0.00840 16 7 H 1S 0.03367 -0.08444 -0.17706 0.15278 0.00707 17 8 O 1S -0.14724 -0.00048 0.01783 -0.00580 0.04855 18 1PX -0.09978 -0.16653 0.02246 0.05561 -0.06564 19 1PY 0.53060 -0.01054 -0.07549 -0.04180 0.13433 20 1PZ -0.05475 0.74516 0.17175 -0.41671 -0.20997 21 9 O 1S 0.19040 0.00776 0.01931 0.02148 -0.04280 22 1PX 0.25261 0.05529 -0.05872 -0.00967 0.04970 23 1PY 0.59017 -0.02206 0.17047 -0.04882 0.11110 24 1PZ -0.03169 -0.49502 0.60783 -0.41475 0.14311 16 17 18 19 20 V V V V V Eigenvalues -- 0.04073 0.04901 0.08493 0.12388 0.13774 1 1 C 1S -0.09371 0.13674 0.16651 0.39847 0.10336 2 1PX -0.40790 0.18017 0.33999 0.26706 -0.16217 3 1PY 0.22676 -0.03992 -0.16732 0.29441 0.52638 4 1PZ -0.19805 -0.00153 -0.00118 0.10610 -0.02563 5 2 C 1S -0.05652 0.11647 0.15617 -0.39032 -0.12133 6 1PX 0.25139 0.40767 0.33953 -0.32022 0.28955 7 1PY 0.04019 0.09431 0.16370 0.36806 0.48369 8 1PZ 0.16176 0.04506 -0.07757 0.01222 0.03780 9 3 C 1S -0.10709 0.31729 -0.30777 0.00046 -0.00090 10 1PX 0.18437 -0.38577 0.40342 0.02443 -0.03904 11 1PY 0.56148 0.26896 0.02309 0.28892 -0.38118 12 1PZ 0.03462 -0.03948 0.03906 0.01672 -0.05688 13 4 H 1S 0.06767 -0.01390 0.06504 -0.11610 0.04540 14 5 H 1S 0.00870 -0.02416 0.03913 0.04666 0.00406 15 6 H 1S 0.04155 -0.08144 -0.04079 0.01602 -0.04052 16 7 H 1S 0.03324 -0.11178 0.02864 -0.01330 0.05398 17 8 O 1S 0.19660 -0.07074 -0.00993 -0.00370 0.00235 18 1PX -0.03891 0.13377 0.43205 0.26843 -0.29229 19 1PY 0.42552 -0.29583 0.14448 -0.04567 -0.09562 20 1PZ 0.04143 0.01046 0.06242 0.01946 -0.02793 21 9 O 1S -0.09958 -0.17528 -0.02863 0.02179 -0.01466 22 1PX -0.05238 0.16161 0.37705 -0.32381 0.28716 23 1PY 0.16138 0.48730 -0.18029 -0.02837 -0.12684 24 1PZ -0.09467 -0.09193 0.03726 -0.01856 0.02283 21 22 23 24 V V V V Eigenvalues -- 0.16401 0.16877 0.17480 0.17995 1 1 C 1S -0.26910 -0.11537 0.03348 0.11376 2 1PX 0.30351 0.15797 -0.00891 -0.21832 3 1PY 0.20175 0.05016 -0.02208 -0.08121 4 1PZ -0.25471 -0.11820 0.03000 0.23122 5 2 C 1S -0.21218 -0.07629 0.02475 -0.25877 6 1PX 0.03871 -0.01215 0.03530 0.23128 7 1PY -0.11728 -0.07037 0.03350 -0.16688 8 1PZ -0.19310 -0.06807 0.00655 -0.44572 9 3 C 1S 0.08141 -0.21516 -0.40446 -0.00270 10 1PX 0.01530 -0.19298 -0.41727 -0.00369 11 1PY -0.01241 0.06911 0.01109 -0.00058 12 1PZ 0.24855 -0.53838 0.29605 -0.02580 13 4 H 1S 0.58625 0.25215 -0.05031 -0.35068 14 5 H 1S 0.35489 0.12066 -0.02254 0.63374 15 6 H 1S 0.11836 -0.12109 0.72613 -0.01360 16 7 H 1S -0.27438 0.66371 0.17239 0.02337 17 8 O 1S -0.01644 -0.02529 -0.02195 0.01576 18 1PX -0.01243 0.02381 0.03526 -0.02559 19 1PY -0.04294 -0.04096 -0.02055 0.02011 20 1PZ 0.00336 0.07369 -0.03749 -0.03219 21 9 O 1S 0.00831 -0.01967 -0.02040 -0.02095 22 1PX -0.04666 -0.05034 0.06428 0.01922 23 1PY 0.00787 0.06058 0.00035 0.02426 24 1PZ -0.00330 0.05756 -0.02832 0.05112 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21751 2 1PX -0.14959 0.84366 3 1PY -0.01648 0.14164 0.96467 4 1PZ -0.03280 0.02623 0.03182 0.94979 5 2 C 1S 0.28793 -0.00161 0.42681 -0.22591 1.23744 6 1PX -0.07951 0.18264 -0.02423 0.22872 -0.16512 7 1PY -0.40530 -0.14560 -0.71383 -0.27378 0.09318 8 1PZ -0.24229 0.15323 0.01529 0.71907 -0.04658 9 3 C 1S 0.02384 0.01631 -0.06176 -0.04086 0.02472 10 1PX -0.01142 0.03177 0.04042 0.05048 -0.01153 11 1PY -0.01957 0.03930 -0.05353 -0.07209 0.04132 12 1PZ 0.00118 0.00137 0.00519 -0.00576 -0.00712 13 4 H 1S 0.63249 -0.51042 -0.36731 0.35672 -0.06913 14 5 H 1S -0.07858 0.00394 -0.01280 0.16418 0.63115 15 6 H 1S 0.02515 0.04331 -0.00899 0.01482 0.03177 16 7 H 1S 0.01897 0.04216 -0.01000 0.00620 0.00866 17 8 O 1S 0.07026 0.21633 -0.10226 0.00153 0.01519 18 1PX -0.37293 -0.61771 0.34232 -0.00028 -0.01782 19 1PY 0.20237 0.38662 -0.05728 -0.02369 -0.06282 20 1PZ -0.10551 -0.05681 0.06837 0.29242 0.08720 21 9 O 1S 0.00841 -0.02025 0.03137 0.01504 0.06268 22 1PX -0.00060 -0.04107 0.06609 -0.04237 -0.38838 23 1PY 0.07594 0.03135 0.01692 -0.05810 -0.11870 24 1PZ 0.08081 -0.05680 -0.00546 -0.20968 -0.04154 6 7 8 9 10 6 1PX 0.79778 7 1PY -0.12320 1.00957 8 1PZ 0.02648 -0.05041 0.97969 9 3 C 1S 0.02617 0.05999 -0.02443 1.15293 10 1PX 0.01224 -0.05260 0.02522 0.10933 0.88141 11 1PY -0.06447 -0.01904 0.00905 -0.00125 -0.02706 12 1PZ -0.00808 -0.01357 0.00349 0.02344 -0.04855 13 4 H 1S 0.00320 0.00042 0.12035 0.02925 -0.04543 14 5 H 1S -0.35046 0.35350 0.51333 0.02602 -0.03230 15 6 H 1S 0.04790 0.01371 -0.01029 0.55151 0.50639 16 7 H 1S 0.03124 -0.01095 0.00981 0.56548 0.29181 17 8 O 1S -0.03188 -0.01905 -0.00736 0.05380 -0.14650 18 1PX -0.04618 -0.06235 -0.00521 0.21426 -0.22772 19 1PY -0.01883 0.03840 0.04568 0.33714 -0.53939 20 1PZ -0.07315 0.07470 -0.22291 0.04653 -0.06243 21 9 O 1S 0.23486 0.05943 -0.01512 0.04687 -0.10235 22 1PX -0.73456 -0.22514 0.08655 0.15592 -0.08654 23 1PY -0.28514 0.07129 0.02653 -0.36343 0.47624 24 1PZ 0.08562 -0.02721 0.23430 0.06013 -0.06533 11 12 13 14 15 11 1PY 0.68235 12 1PZ -0.00060 1.10448 13 4 H 1S -0.06198 -0.01215 0.81393 14 5 H 1S 0.05407 -0.00470 0.05061 0.81218 15 6 H 1S -0.03433 -0.63103 -0.00620 -0.01109 0.86378 16 7 H 1S -0.03474 0.74332 -0.00125 0.00837 -0.03774 17 8 O 1S -0.19338 -0.02381 -0.00583 0.01210 0.00253 18 1PX -0.40536 -0.05237 0.05463 -0.04068 -0.01631 19 1PY -0.41839 -0.08450 -0.05426 0.04416 -0.04515 20 1PZ -0.01625 0.08980 0.00552 -0.07869 0.06757 21 9 O 1S 0.20345 -0.02094 0.01834 -0.00046 -0.00289 22 1PX 0.34582 -0.03820 -0.05747 0.05242 0.00194 23 1PY -0.56616 0.08904 -0.04463 0.03569 0.05671 24 1PZ 0.11987 0.08104 -0.04722 -0.01980 0.05802 16 17 18 19 20 16 7 H 1S 0.87276 17 8 O 1S 0.00202 1.90446 18 1PX -0.00202 0.05569 1.25901 19 1PY -0.05853 -0.22425 -0.02297 1.35384 20 1PZ -0.07903 0.01030 -0.11028 0.01182 1.88230 21 9 O 1S 0.01052 0.01721 0.03951 -0.00090 -0.00418 22 1PX -0.00415 0.04051 -0.02721 0.03696 0.01719 23 1PY 0.04256 -0.00592 -0.00783 0.15105 0.03222 24 1PZ -0.09222 0.01076 0.02891 -0.01916 0.05992 21 22 23 24 21 9 O 1S 1.90942 22 1PX 0.09682 1.25995 23 1PY 0.20295 0.04465 1.34088 24 1PZ -0.03191 -0.04050 0.09715 1.90622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21751 2 1PX 0.00000 0.84366 3 1PY 0.00000 0.00000 0.96467 4 1PZ 0.00000 0.00000 0.00000 0.94979 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23744 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.79778 7 1PY 0.00000 1.00957 8 1PZ 0.00000 0.00000 0.97969 9 3 C 1S 0.00000 0.00000 0.00000 1.15293 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88141 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.68235 12 1PZ 0.00000 1.10448 13 4 H 1S 0.00000 0.00000 0.81393 14 5 H 1S 0.00000 0.00000 0.00000 0.81218 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86378 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87276 17 8 O 1S 0.00000 1.90446 18 1PX 0.00000 0.00000 1.25901 19 1PY 0.00000 0.00000 0.00000 1.35384 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.88230 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.90942 22 1PX 0.00000 1.25995 23 1PY 0.00000 0.00000 1.34088 24 1PZ 0.00000 0.00000 0.00000 1.90622 Gross orbital populations: 1 1 1 C 1S 1.21751 2 1PX 0.84366 3 1PY 0.96467 4 1PZ 0.94979 5 2 C 1S 1.23744 6 1PX 0.79778 7 1PY 1.00957 8 1PZ 0.97969 9 3 C 1S 1.15293 10 1PX 0.88141 11 1PY 0.68235 12 1PZ 1.10448 13 4 H 1S 0.81393 14 5 H 1S 0.81218 15 6 H 1S 0.86378 16 7 H 1S 0.87276 17 8 O 1S 1.90446 18 1PX 1.25901 19 1PY 1.35384 20 1PZ 1.88230 21 9 O 1S 1.90942 22 1PX 1.25995 23 1PY 1.34088 24 1PZ 1.90622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.975628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.024480 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.821164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.813929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.812177 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863783 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.872757 0.000000 0.000000 8 O 0.000000 6.399612 0.000000 9 O 0.000000 0.000000 6.416469 Mulliken charges: 1 1 C 0.024372 2 C -0.024480 3 C 0.178836 4 H 0.186071 5 H 0.187823 6 H 0.136217 7 H 0.127243 8 O -0.399612 9 O -0.416469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.210443 2 C 0.163342 3 C 0.442296 8 O -0.399612 9 O -0.416469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3625 Y= -0.5913 Z= 2.1632 Tot= 2.2717 N-N= 1.133396188101D+02 E-N=-1.935135649372D+02 KE=-1.467998164771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.087258 -0.872784 2 O -1.020907 -0.770902 3 O -0.932018 -0.856451 4 O -0.866915 -0.760978 5 O -0.754785 -0.646586 6 O -0.628330 -0.511664 7 O -0.588597 -0.482864 8 O -0.578576 -0.458794 9 O -0.568529 -0.435390 10 O -0.503224 -0.421716 11 O -0.484930 -0.301023 12 O -0.440744 -0.258188 13 O -0.410084 -0.303403 14 O -0.330192 -0.259246 15 V -0.049172 -0.284995 16 V 0.040732 -0.156320 17 V 0.049008 -0.137324 18 V 0.084928 -0.103411 19 V 0.123884 -0.145162 20 V 0.137739 -0.096222 21 V 0.164006 -0.227463 22 V 0.168767 -0.212451 23 V 0.174804 -0.226687 24 V 0.179954 -0.210525 Total kinetic energy from orbitals=-1.467998164771D+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 0.122477851 0.077592642 -0.056625767 2 6 -0.115020308 0.090185969 -0.034892512 3 6 0.006186872 -0.037739155 0.023215247 4 1 -0.018125651 0.010585701 0.035427141 5 1 0.014744014 -0.005490048 0.036746242 6 1 -0.001776836 -0.016703168 -0.003006835 7 1 0.002524254 -0.021376538 0.006639682 8 8 0.056750402 -0.054995531 0.011926813 9 8 -0.067760599 -0.042059871 -0.019430010 ------------------------------------------------------------------- Cartesian Forces: Max 0.122477851 RMS 0.049451651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117051901 RMS 0.034333626 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00405 0.03431 0.04054 0.06772 Eigenvalues --- 0.09421 0.10456 0.11393 0.12042 0.12217 Eigenvalues --- 0.23245 0.23584 0.27547 0.29197 0.29570 Eigenvalues --- 0.30141 0.30177 0.31639 0.31655 0.31678 Eigenvalues --- 0.31684 RFO step: Lambda=-1.20530854D-01 EMin= 2.65737554D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.05446318 RMS(Int)= 0.00282083 Iteration 2 RMS(Cart)= 0.00248627 RMS(Int)= 0.00122103 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00122102 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.11705 0.00000 -0.16506 -0.16421 2.71168 R2 2.11438 -0.02524 0.00000 -0.03355 -0.03355 2.08083 R3 2.87645 -0.09043 0.00000 -0.12645 -0.12606 2.75039 R4 2.11509 -0.02398 0.00000 -0.03191 -0.03191 2.08318 R5 2.87590 -0.08377 0.00000 -0.11576 -0.11555 2.76035 R6 2.11426 -0.01332 0.00000 -0.01770 -0.01770 2.09656 R7 2.11480 -0.01663 0.00000 -0.02211 -0.02211 2.09269 R8 2.87623 -0.05623 0.00000 -0.07463 -0.07525 2.80097 R9 2.92096 -0.06783 0.00000 -0.09470 -0.09547 2.82549 A1 1.92870 0.02490 0.00000 0.08187 0.07956 2.00827 A2 1.88415 0.01558 0.00000 0.02559 0.02541 1.90957 A3 2.00981 -0.00695 0.00000 0.00565 0.00122 2.01102 A4 1.92540 0.02266 0.00000 0.07263 0.07076 1.99616 A5 1.88391 0.00852 0.00000 0.01200 0.01249 1.89641 A6 1.92566 0.00143 0.00000 0.02223 0.01944 1.94510 A7 1.86933 0.01267 0.00000 0.03439 0.03440 1.90373 A8 1.92944 -0.00463 0.00000 -0.01039 -0.01021 1.91923 A9 1.85268 -0.00261 0.00000 -0.00443 -0.00420 1.84848 A10 1.92601 0.00067 0.00000 -0.00392 -0.00376 1.92225 A11 2.01067 -0.00292 0.00000 -0.01354 -0.01340 1.99727 A12 1.87445 -0.00355 0.00000 -0.00262 -0.00358 1.87087 A13 1.88449 -0.01275 0.00000 -0.02200 -0.02154 1.86296 A14 1.86230 -0.00855 0.00000 -0.01294 -0.01292 1.84938 D1 0.27892 -0.00218 0.00000 -0.00603 -0.00545 0.27348 D2 2.38412 0.01836 0.00000 0.07182 0.07472 2.45884 D3 -1.93315 -0.02143 0.00000 -0.08728 -0.08978 -2.02293 D4 0.17204 -0.00090 0.00000 -0.00943 -0.00961 0.16243 D5 -0.02374 0.00534 0.00000 0.01529 0.01536 -0.00838 D6 -2.18770 -0.03464 0.00000 -0.11617 -0.11563 -2.30333 D7 -0.25043 -0.00154 0.00000 0.00350 0.00331 -0.24712 D8 1.85460 0.03229 0.00000 0.11291 0.11327 1.96787 D9 -2.14474 0.00136 0.00000 -0.00111 -0.00096 -2.14569 D10 2.07375 -0.01185 0.00000 -0.03470 -0.03476 2.03899 D11 -0.13081 -0.00618 0.00000 -0.01330 -0.01317 -0.14399 D12 2.29927 -0.00517 0.00000 -0.01143 -0.01150 2.28776 D13 -1.91849 0.00717 0.00000 0.02059 0.02068 -1.89781 D14 0.23500 0.00330 0.00000 0.00419 0.00416 0.23916 Item Value Threshold Converged? Maximum Force 0.117052 0.000450 NO RMS Force 0.034334 0.000300 NO Maximum Displacement 0.115812 0.001800 NO RMS Displacement 0.054900 0.001200 NO Predicted change in Energy=-5.764553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351332 -1.203348 -0.037957 2 6 0 -1.916376 -1.203291 -0.033837 3 6 0 -2.638018 1.041681 -0.132692 4 1 0 -3.815748 -1.900562 -0.752584 5 1 0 -1.458934 -1.685134 -0.913497 6 1 0 -2.675999 1.762146 0.710140 7 1 0 -2.596912 1.602538 -1.086677 8 8 0 -3.834875 0.167748 -0.105729 9 8 0 -1.449618 0.171697 0.125005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434962 0.000000 3 C 2.357529 2.360178 0.000000 4 H 1.101128 2.147184 3.229258 0.000000 5 H 2.140061 1.102374 3.071712 2.372103 0.000000 6 H 3.132072 3.150293 1.109450 4.105365 4.000149 7 H 3.089006 3.073155 1.107401 3.724096 3.483357 8 O 1.455442 2.359143 1.482212 2.167186 3.119416 9 O 2.352407 1.460715 1.495183 3.265423 2.127533 6 7 8 9 6 H 0.000000 7 H 1.805625 0.000000 8 O 2.133246 2.133877 0.000000 9 O 2.091870 2.198127 2.396394 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103578 -0.616915 -0.146968 2 6 0 -0.986770 0.810297 -0.054572 3 6 0 1.182722 -0.103858 0.112936 4 1 0 -1.876313 -1.064408 0.497323 5 1 0 -1.479888 1.250922 0.827421 6 1 0 1.945206 -0.149900 -0.691662 7 1 0 1.689017 -0.170314 1.095579 8 8 0 0.217517 -1.218259 -0.040173 9 8 0 0.428450 1.167828 -0.109456 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1025083 7.8710408 4.2055071 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.4360931717 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001013 0.002270 0.002209 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.104581097503E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9993 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 0.074884811 0.044804746 -0.047722829 2 6 -0.071425553 0.058348949 -0.032299129 3 6 0.005350984 -0.011979855 0.020742629 4 1 -0.018474169 0.004318945 0.029229655 5 1 0.017073638 -0.009061178 0.030621355 6 1 -0.001937117 -0.008787861 -0.000371772 7 1 0.002223816 -0.013969255 0.001689863 8 8 0.026359440 -0.036895976 0.010026793 9 8 -0.034055851 -0.026778516 -0.011916564 ------------------------------------------------------------------- Cartesian Forces: Max 0.074884811 RMS 0.031640190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062388254 RMS 0.020560066 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.82D-02 DEPred=-5.76D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0849D+00 Trust test= 1.01D+00 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00402 0.02586 0.03318 0.06851 Eigenvalues --- 0.09513 0.11074 0.11324 0.11900 0.12169 Eigenvalues --- 0.23262 0.23320 0.27523 0.28967 0.29562 Eigenvalues --- 0.30003 0.31575 0.31633 0.31666 0.31668 Eigenvalues --- 0.37103 RFO step: Lambda=-2.36016971D-02 EMin= 2.69155343D-03 Quartic linear search produced a step of 1.12790. Iteration 1 RMS(Cart)= 0.07929302 RMS(Int)= 0.06514852 Iteration 2 RMS(Cart)= 0.05913389 RMS(Int)= 0.01749766 Iteration 3 RMS(Cart)= 0.00495881 RMS(Int)= 0.01654911 Iteration 4 RMS(Cart)= 0.00003075 RMS(Int)= 0.01654906 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.01654906 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01654906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71168 -0.06239 -0.18521 0.01182 -0.16227 2.54941 R2 2.08083 -0.01391 -0.03784 0.00132 -0.03652 2.04431 R3 2.75039 -0.05136 -0.14219 -0.00752 -0.14501 2.60537 R4 2.08318 -0.01339 -0.03599 0.00027 -0.03572 2.04747 R5 2.76035 -0.04630 -0.13033 0.00357 -0.12348 2.63687 R6 2.09656 -0.00592 -0.01997 0.00909 -0.01087 2.08568 R7 2.09269 -0.00845 -0.02494 0.00512 -0.01982 2.07287 R8 2.80097 -0.02523 -0.08488 0.04700 -0.04623 2.75475 R9 2.82549 -0.03497 -0.10768 0.03337 -0.08388 2.74160 A1 2.00827 0.02380 0.08974 0.17718 0.22802 2.23628 A2 1.90957 0.00970 0.02866 0.01564 0.03437 1.94394 A3 2.01102 -0.00658 0.00137 0.05448 0.00178 2.01280 A4 1.99616 0.02290 0.07981 0.18140 0.23009 2.22625 A5 1.89641 0.00509 0.01409 0.00603 0.01742 1.91383 A6 1.94510 0.00032 0.02192 0.06519 0.04292 1.98801 A7 1.90373 0.00872 0.03881 0.01089 0.04975 1.95349 A8 1.91923 -0.00296 -0.01151 0.00660 -0.00237 1.91686 A9 1.84848 -0.00050 -0.00474 0.02055 0.01964 1.86812 A10 1.92225 0.00114 -0.00424 -0.01031 -0.01460 1.90764 A11 1.99727 -0.00187 -0.01511 -0.01764 -0.03387 1.96340 A12 1.87087 -0.00494 -0.00403 -0.00854 -0.01970 1.85117 A13 1.86296 -0.00667 -0.02429 -0.00354 -0.01738 1.84558 A14 1.84938 -0.00374 -0.01458 0.00697 -0.00136 1.84801 D1 0.27348 -0.00204 -0.00615 -0.04114 -0.04474 0.22874 D2 2.45884 0.01919 0.08427 0.18264 0.29750 2.75633 D3 -2.02293 -0.02291 -0.10126 -0.28987 -0.41924 -2.44217 D4 0.16243 -0.00168 -0.01084 -0.06608 -0.07701 0.08542 D5 -0.00838 0.00470 0.01733 0.03881 0.05244 0.04406 D6 -2.30333 -0.03232 -0.13042 -0.27533 -0.38852 -2.69184 D7 -0.24712 -0.00096 0.00373 0.06676 0.06981 -0.17731 D8 1.96787 0.03264 0.12776 0.35235 0.47326 2.44114 D9 -2.14569 0.00006 -0.00108 -0.01849 -0.01675 -2.16245 D10 2.03899 -0.00959 -0.03920 -0.02965 -0.06766 1.97133 D11 -0.14399 -0.00471 -0.01486 0.00446 -0.00548 -0.14947 D12 2.28776 -0.00351 -0.01298 -0.02986 -0.04381 2.24395 D13 -1.89781 0.00592 0.02333 -0.01252 0.01126 -1.88655 D14 0.23916 0.00252 0.00469 -0.04355 -0.04109 0.19807 Item Value Threshold Converged? Maximum Force 0.062388 0.000450 NO RMS Force 0.020560 0.000300 NO Maximum Displacement 0.334626 0.001800 NO RMS Displacement 0.132635 0.001200 NO Predicted change in Energy=-6.801487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301289 -1.132705 -0.189539 2 6 0 -1.952380 -1.131540 -0.167375 3 6 0 -2.645776 1.031039 -0.118536 4 1 0 -3.961483 -1.868754 -0.628486 5 1 0 -1.281857 -1.756038 -0.745574 6 1 0 -2.676786 1.683316 0.771248 7 1 0 -2.624836 1.609759 -1.050129 8 8 0 -3.806110 0.148651 -0.125462 9 8 0 -1.487295 0.169747 0.026027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349091 0.000000 3 C 2.261975 2.271548 0.000000 4 H 1.081803 2.189201 3.224893 0.000000 5 H 2.185365 1.083473 3.165636 2.684550 0.000000 6 H 3.040245 3.054373 1.103695 4.028263 4.009456 7 H 2.952848 2.957392 1.096914 3.750261 3.636610 8 O 1.378704 2.253211 1.457749 2.084969 3.222457 9 O 2.243529 1.395369 1.450793 3.271923 2.084759 6 7 8 9 6 H 0.000000 7 H 1.823603 0.000000 8 O 2.105863 2.094099 0.000000 9 O 2.064252 2.127380 2.323854 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024625 -0.615112 -0.072563 2 6 0 -0.962108 0.732015 -0.035317 3 6 0 1.162695 -0.061644 0.088163 4 1 0 -1.827527 -1.256143 0.266150 5 1 0 -1.608943 1.408291 0.510732 6 1 0 1.895011 -0.088658 -0.737141 7 1 0 1.650113 -0.105266 1.069866 8 8 0 0.233579 -1.177771 -0.038474 9 8 0 0.370868 1.141549 -0.085439 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7696091 8.4218101 4.4718821 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3987333684 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.003345 0.002816 -0.016253 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.677447091658E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9956 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 0.000185800 -0.015532506 -0.026499301 2 6 0.001104792 0.000170616 -0.026868902 3 6 -0.000244694 0.013136979 0.013875319 4 1 -0.006675366 0.001588158 0.016311002 5 1 0.006754237 -0.003632284 0.021074718 6 1 -0.001941510 -0.003692719 0.000652541 7 1 0.001638701 -0.004835912 -0.002857920 8 8 -0.009826963 0.008520262 0.005917656 9 8 0.009005002 0.004277406 -0.001605113 ------------------------------------------------------------------- Cartesian Forces: Max 0.026868902 RMS 0.010897099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018301192 RMS 0.006999195 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.73D-02 DEPred=-6.80D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 8.4853D-01 2.7682D+00 Trust test= 8.42D-01 RLast= 9.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00390 0.01126 0.02009 0.07025 Eigenvalues --- 0.09539 0.11141 0.11522 0.12630 0.13962 Eigenvalues --- 0.22618 0.23335 0.27440 0.29017 0.29770 Eigenvalues --- 0.30203 0.31501 0.31650 0.31663 0.31718 Eigenvalues --- 0.46709 RFO step: Lambda=-2.07884770D-02 EMin= 2.67328724D-03 Quartic linear search produced a step of 0.35040. Iteration 1 RMS(Cart)= 0.07152303 RMS(Int)= 0.06515048 Iteration 2 RMS(Cart)= 0.04830864 RMS(Int)= 0.01834941 Iteration 3 RMS(Cart)= 0.00394086 RMS(Int)= 0.01783875 Iteration 4 RMS(Cart)= 0.00001749 RMS(Int)= 0.01783874 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.01783874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54941 0.01200 -0.05686 0.08703 0.04216 2.59157 R2 2.04431 -0.00363 -0.01280 -0.00155 -0.01435 2.02996 R3 2.60537 0.01261 -0.05081 0.09340 0.04728 2.65265 R4 2.04747 -0.00497 -0.01252 -0.00660 -0.01912 2.02835 R5 2.63687 0.00826 -0.04327 0.06905 0.02936 2.66623 R6 2.08568 -0.00160 -0.00381 -0.00389 -0.00771 2.07798 R7 2.07287 -0.00009 -0.00694 0.00528 -0.00167 2.07120 R8 2.75475 0.00489 -0.01620 0.03443 0.00900 2.76375 R9 2.74160 0.00448 -0.02939 0.05091 0.01151 2.75311 A1 2.23628 0.01196 0.07990 0.06549 0.09504 2.33132 A2 1.94394 -0.00276 0.01204 -0.01483 -0.01362 1.93031 A3 2.01280 -0.00297 0.00062 0.05896 0.00816 2.02096 A4 2.22625 0.01240 0.08062 0.07547 0.11391 2.34016 A5 1.91383 -0.00110 0.00610 0.00234 0.00157 1.91540 A6 1.98801 -0.00233 0.01504 0.05328 0.02054 2.00856 A7 1.95349 0.00451 0.01743 0.02146 0.03895 1.99244 A8 1.91686 -0.00279 -0.00083 -0.01171 -0.00885 1.90801 A9 1.86812 0.00031 0.00688 0.00395 0.01532 1.88344 A10 1.90764 -0.00064 -0.00512 -0.01379 -0.02009 1.88756 A11 1.96340 -0.00300 -0.01187 -0.02366 -0.03728 1.92612 A12 1.85117 0.00138 -0.00690 0.02402 0.01079 1.86197 A13 1.84558 0.00070 -0.00609 -0.00059 0.00478 1.85036 A14 1.84801 0.00179 -0.00048 -0.00039 0.00773 1.85575 D1 0.22874 -0.00167 -0.01568 -0.01665 -0.03324 0.19550 D2 2.75633 0.01257 0.10424 0.22998 0.35474 3.11108 D3 -2.44217 -0.01546 -0.14690 -0.29757 -0.46439 -2.90657 D4 0.08542 -0.00121 -0.02698 -0.05093 -0.07642 0.00901 D5 0.04406 0.00104 0.01838 0.02062 0.03364 0.07770 D6 -2.69184 -0.01523 -0.13614 -0.22660 -0.34025 -3.03210 D7 -0.17731 0.00055 0.02446 0.05867 0.08507 -0.09224 D8 2.44114 0.01830 0.16583 0.28032 0.42952 2.87066 D9 -2.16245 -0.00052 -0.00587 0.00188 -0.00100 -2.16345 D10 1.97133 -0.00390 -0.02371 -0.00815 -0.03051 1.94082 D11 -0.14947 -0.00078 -0.00192 0.01364 0.01835 -0.13112 D12 2.24395 -0.00199 -0.01535 -0.04152 -0.05868 2.18527 D13 -1.88655 0.00198 0.00394 -0.02691 -0.02341 -1.90997 D14 0.19807 0.00039 -0.01440 -0.04177 -0.06144 0.13663 Item Value Threshold Converged? Maximum Force 0.018301 0.000450 NO RMS Force 0.006999 0.000300 NO Maximum Displacement 0.335702 0.001800 NO RMS Displacement 0.115363 0.001200 NO Predicted change in Energy=-2.363865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.310580 -1.125302 -0.339987 2 6 0 -1.939763 -1.119268 -0.300494 3 6 0 -2.650646 1.054375 -0.103633 4 1 0 -4.043153 -1.892943 -0.507289 5 1 0 -1.181903 -1.830759 -0.567929 6 1 0 -2.671902 1.626567 0.835145 7 1 0 -2.649169 1.674794 -1.007162 8 8 0 -3.815573 0.171859 -0.158907 9 8 0 -1.475124 0.194152 -0.077571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371399 0.000000 3 C 2.289621 2.295394 0.000000 4 H 1.074211 2.250687 3.284616 0.000000 5 H 2.254084 1.073356 3.270592 2.862569 0.000000 6 H 3.059677 3.060280 1.099618 4.008667 4.017688 7 H 2.953493 2.968067 1.096032 3.862876 3.825532 8 O 1.403722 2.281605 1.462514 2.106317 3.333766 9 O 2.275680 1.410906 1.456885 3.336975 2.103970 6 7 8 9 6 H 0.000000 7 H 1.843078 0.000000 8 O 2.100547 2.082990 0.000000 9 O 2.077773 2.105902 2.341968 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006340 -0.681656 -0.003598 2 6 0 -1.008782 0.689737 -0.006769 3 6 0 1.179278 -0.001584 0.050666 4 1 0 -1.781667 -1.423379 0.047809 5 1 0 -1.755367 1.435571 0.189280 6 1 0 1.864033 0.005951 -0.809691 7 1 0 1.682385 -0.020252 1.024227 8 8 0 0.308126 -1.173246 -0.034482 9 8 0 0.317584 1.168637 -0.052195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6108956 8.2696434 4.3525753 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.7971775921 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.000871 -0.000837 -0.026604 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.849135958657E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9944 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 0.028275924 0.000262733 -0.001193350 2 6 -0.028698656 0.007336097 -0.010100972 3 6 -0.001296841 0.000662947 0.005563279 4 1 0.000083510 0.005493712 0.003407918 5 1 -0.000425181 0.003297778 0.008070457 6 1 -0.001086050 -0.002709621 0.000456886 7 1 0.001571071 -0.001528022 -0.002105789 8 8 0.003496714 -0.005735098 -0.000240823 9 8 -0.001920490 -0.007080527 -0.003857607 ------------------------------------------------------------------- Cartesian Forces: Max 0.028698656 RMS 0.008741961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027306346 RMS 0.005553134 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.72D-02 DEPred=-2.36D-02 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 8.36D-01 DXNew= 1.4270D+00 2.5070D+00 Trust test= 7.26D-01 RLast= 8.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00363 0.00461 0.02826 0.06835 Eigenvalues --- 0.08834 0.11196 0.11309 0.12357 0.15806 Eigenvalues --- 0.22482 0.23432 0.27610 0.29163 0.29855 Eigenvalues --- 0.30375 0.31125 0.31661 0.31671 0.31763 Eigenvalues --- 0.54257 RFO step: Lambda=-6.29130442D-03 EMin= 2.55373988D-03 Quartic linear search produced a step of 0.22392. Iteration 1 RMS(Cart)= 0.05894564 RMS(Int)= 0.01129547 Iteration 2 RMS(Cart)= 0.00815421 RMS(Int)= 0.00570418 Iteration 3 RMS(Cart)= 0.00013866 RMS(Int)= 0.00570059 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00570059 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00570059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59157 -0.02731 0.00944 -0.09014 -0.07717 2.51440 R2 2.02996 -0.00451 -0.00321 -0.01810 -0.02131 2.00865 R3 2.65265 -0.00645 0.01059 -0.01378 -0.00292 2.64973 R4 2.02835 -0.00450 -0.00428 -0.01909 -0.02337 2.00498 R5 2.66623 -0.00778 0.00657 -0.02174 -0.01304 2.65318 R6 2.07798 -0.00100 -0.00173 -0.00307 -0.00480 2.07318 R7 2.07120 0.00087 -0.00037 0.00416 0.00379 2.07499 R8 2.76375 -0.00470 0.00202 -0.00680 -0.00820 2.75555 R9 2.75311 -0.00420 0.00258 -0.00782 -0.00736 2.74575 A1 2.33132 0.00264 0.02128 0.04116 0.05379 2.38511 A2 1.93031 0.00283 -0.00305 0.00593 0.00313 1.93344 A3 2.02096 -0.00538 0.00183 -0.04981 -0.05667 1.96429 A4 2.34016 0.00187 0.02551 0.04885 0.05597 2.39613 A5 1.91540 0.00456 0.00035 0.01913 0.01273 1.92813 A6 2.00856 -0.00544 0.00460 -0.03706 -0.05023 1.95833 A7 1.99244 0.00245 0.00872 0.03073 0.03953 2.03197 A8 1.90801 -0.00045 -0.00198 -0.00866 -0.00866 1.89935 A9 1.88344 0.00156 0.00343 0.01566 0.02055 1.90398 A10 1.88756 0.00136 -0.00450 0.00183 -0.00364 1.88391 A11 1.92612 -0.00138 -0.00835 -0.02623 -0.03478 1.89134 A12 1.86197 -0.00403 0.00242 -0.01657 -0.01772 1.84425 A13 1.85036 -0.00131 0.00107 0.00616 0.00640 1.85676 A14 1.85575 -0.00197 0.00173 -0.00034 0.00478 1.86053 D1 0.19550 -0.00191 -0.00744 -0.21233 -0.22222 -0.02672 D2 3.11108 0.00320 0.07943 -0.03728 0.04557 -3.12654 D3 -2.90657 -0.00460 -0.10399 -0.11956 -0.23074 -3.13730 D4 0.00901 0.00051 -0.01711 0.05548 0.03706 0.04606 D5 0.07770 -0.00050 0.00753 -0.09995 -0.09373 -0.01603 D6 -3.03210 -0.00283 -0.07619 -0.02734 -0.10248 -3.13458 D7 -0.09224 -0.00026 0.01905 0.01363 0.03582 -0.05642 D8 2.87066 0.00455 0.09618 0.16280 0.24511 3.11577 D9 -2.16345 0.00141 -0.00022 0.10204 0.10242 -2.06103 D10 1.94082 -0.00223 -0.00683 0.06832 0.06133 2.00215 D11 -0.13112 0.00084 0.00411 0.10708 0.11269 -0.01843 D12 2.18527 -0.00247 -0.01314 -0.08701 -0.10153 2.08374 D13 -1.90997 0.00076 -0.00524 -0.05506 -0.06127 -1.97124 D14 0.13663 -0.00065 -0.01376 -0.07622 -0.09236 0.04427 Item Value Threshold Converged? Maximum Force 0.027306 0.000450 NO RMS Force 0.005553 0.000300 NO Maximum Displacement 0.206128 0.001800 NO RMS Displacement 0.064968 0.001200 NO Predicted change in Energy=-3.993928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289819 -1.130104 -0.357377 2 6 0 -1.959432 -1.112538 -0.370008 3 6 0 -2.651698 1.054804 -0.102704 4 1 0 -4.054173 -1.862667 -0.451936 5 1 0 -1.171283 -1.817254 -0.458850 6 1 0 -2.675918 1.549113 0.876405 7 1 0 -2.648834 1.712340 -0.982094 8 8 0 -3.803025 0.166416 -0.209887 9 8 0 -1.483630 0.193365 -0.171375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330564 0.000000 3 C 2.290389 2.290864 0.000000 4 H 1.062932 2.226510 3.255847 0.000000 5 H 2.229500 1.060988 3.250722 2.883256 0.000000 6 H 3.012856 3.025109 1.097079 3.912074 3.921640 7 H 2.980038 2.971508 1.098038 3.877721 3.861991 8 O 1.402176 2.249489 1.458176 2.058845 3.304996 9 O 2.246884 1.404003 1.452989 3.303585 2.054944 6 7 8 9 6 H 0.000000 7 H 1.865850 0.000000 8 O 2.088601 2.078062 0.000000 9 O 2.087450 2.079002 2.319872 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006274 -0.663978 -0.009378 2 6 0 -1.006635 0.666355 0.015444 3 6 0 1.185425 0.000853 0.009113 4 1 0 -1.735505 -1.437312 -0.010672 5 1 0 -1.726503 1.445725 0.023710 6 1 0 1.795590 -0.008960 -0.902581 7 1 0 1.730847 0.003116 0.962106 8 8 0 0.304731 -1.161274 -0.001602 9 8 0 0.307828 1.158531 -0.018853 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6763628 8.4779540 4.4204087 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2930949845 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001122 -0.003179 -0.001146 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.875057879511E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9943 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 -0.017356917 -0.000104403 -0.002474694 2 6 0.016672005 0.001838797 0.003230573 3 6 -0.001829984 0.000544114 -0.001260102 4 1 -0.002989688 -0.002372058 -0.000142408 5 1 0.003258487 -0.003213199 -0.000567884 6 1 0.000380625 -0.000794704 0.000121874 7 1 -0.000016935 0.000894663 0.000089156 8 8 -0.003521236 0.001670078 0.001768854 9 8 0.005403642 0.001536713 -0.000765370 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356917 RMS 0.005063733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020198302 RMS 0.003761684 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.59D-03 DEPred=-3.99D-03 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 2.4000D+00 1.5272D+00 Trust test= 6.49D-01 RLast= 5.09D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00336 0.00507 0.02540 0.07093 Eigenvalues --- 0.08661 0.11004 0.11161 0.12206 0.16003 Eigenvalues --- 0.22488 0.23611 0.27650 0.29246 0.29890 Eigenvalues --- 0.31023 0.31598 0.31651 0.31666 0.33372 Eigenvalues --- 0.66603 RFO step: Lambda=-1.10986366D-03 EMin= 2.44804016D-03 Quartic linear search produced a step of -0.21669. Iteration 1 RMS(Cart)= 0.05346495 RMS(Int)= 0.00330325 Iteration 2 RMS(Cart)= 0.00320884 RMS(Int)= 0.00156238 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00156237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51440 0.02020 0.01672 0.01176 0.02748 2.54188 R2 2.00865 0.00380 0.00462 0.00260 0.00722 2.01587 R3 2.64973 0.00173 0.00063 -0.00607 -0.00504 2.64469 R4 2.00498 0.00460 0.00506 0.00460 0.00966 2.01464 R5 2.65318 0.00184 0.00283 -0.00688 -0.00514 2.64804 R6 2.07318 -0.00026 0.00104 -0.00240 -0.00136 2.07182 R7 2.07499 0.00046 -0.00082 0.00191 0.00109 2.07608 R8 2.75555 0.00292 0.00178 -0.00194 0.00110 2.75666 R9 2.74575 0.00440 0.00160 0.00366 0.00557 2.75132 A1 2.38511 0.00134 -0.01166 0.01224 0.00128 2.38640 A2 1.93344 -0.00190 -0.00068 0.00106 -0.00381 1.92963 A3 1.96429 0.00058 0.01228 -0.01131 0.00166 1.96595 A4 2.39613 0.00041 -0.01213 0.00567 -0.00414 2.39198 A5 1.92813 -0.00126 -0.00276 0.00689 -0.00040 1.92773 A6 1.95833 0.00088 0.01088 -0.01061 0.00268 1.96101 A7 2.03197 0.00006 -0.00857 0.00833 -0.00028 2.03169 A8 1.89935 -0.00114 0.00188 -0.00808 -0.00585 1.89350 A9 1.90398 -0.00204 -0.00445 -0.00743 -0.01165 1.89234 A10 1.88391 -0.00063 0.00079 0.00324 0.00440 1.88831 A11 1.89134 -0.00033 0.00754 -0.00443 0.00352 1.89486 A12 1.84425 0.00463 0.00384 0.00879 0.01125 1.85550 A13 1.85676 -0.00030 -0.00139 -0.00210 -0.00519 1.85158 A14 1.86053 -0.00111 -0.00104 -0.00334 -0.00959 1.85095 D1 -0.02672 0.00072 0.04815 -0.00961 0.03886 0.01214 D2 -3.12654 -0.00023 -0.00987 -0.07704 -0.08735 3.06930 D3 -3.13730 -0.00033 0.05000 -0.10159 -0.05106 3.09482 D4 0.04606 -0.00129 -0.00803 -0.16902 -0.17727 -0.13120 D5 -0.01603 0.00119 0.02031 0.07366 0.09372 0.07769 D6 -3.13458 0.00038 0.02221 0.00491 0.02693 -3.10765 D7 -0.05642 0.00095 -0.00776 0.19257 0.18349 0.12707 D8 3.11577 0.00025 -0.05311 0.14286 0.09071 -3.07670 D9 -2.06103 -0.00009 -0.02219 0.05282 0.03074 -2.03029 D10 2.00215 0.00102 -0.01329 0.04561 0.03203 2.03418 D11 -0.01843 -0.00059 -0.02442 0.04485 0.02019 0.00176 D12 2.08374 0.00012 0.02200 -0.14808 -0.12637 1.95737 D13 -1.97124 -0.00144 0.01328 -0.14575 -0.13225 -2.10348 D14 0.04427 -0.00001 0.02001 -0.13968 -0.11973 -0.07546 Item Value Threshold Converged? Maximum Force 0.020198 0.000450 NO RMS Force 0.003762 0.000300 NO Maximum Displacement 0.182586 0.001800 NO RMS Displacement 0.053483 0.001200 NO Predicted change in Energy=-8.548975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296771 -1.123625 -0.382742 2 6 0 -1.952891 -1.111077 -0.326687 3 6 0 -2.652705 1.051474 -0.114107 4 1 0 -4.062927 -1.858236 -0.489123 5 1 0 -1.163095 -1.825443 -0.376456 6 1 0 -2.627680 1.500853 0.885611 7 1 0 -2.695571 1.748508 -0.962198 8 8 0 -3.808602 0.165202 -0.194129 9 8 0 -1.477571 0.205819 -0.267995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.284303 2.282884 0.000000 4 H 1.066755 2.244300 3.255115 0.000000 5 H 2.246143 1.066102 3.250295 2.902205 0.000000 6 H 2.990700 2.957564 1.096359 3.902987 3.847345 7 H 2.991046 3.022032 1.098614 3.886137 3.932519 8 O 1.399508 2.256130 1.458760 2.060583 3.315814 9 O 2.256119 1.401281 1.455938 3.315612 2.058321 6 7 8 9 6 H 0.000000 7 H 1.865567 0.000000 8 O 2.084318 2.082216 0.000000 9 O 2.081027 2.084546 2.332555 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007677 -0.664418 0.029023 2 6 0 -0.997368 0.678961 -0.038347 3 6 0 1.179725 -0.007426 -0.011898 4 1 0 -1.744786 -1.434764 0.063704 5 1 0 -1.717742 1.464102 -0.072816 6 1 0 1.733239 0.011823 -0.958077 7 1 0 1.782351 -0.037769 0.906184 8 8 0 0.297011 -1.168795 -0.015862 9 8 0 0.315347 1.163033 0.039405 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7264460 8.3707942 4.4080582 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1897906970 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001758 -0.002955 0.003212 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.872484692884E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9943 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 -0.000858691 -0.002819401 0.005886206 2 6 0.001322668 -0.000684101 -0.007419567 3 6 -0.000747658 0.002982365 -0.001193206 4 1 -0.000575161 -0.001030632 0.000408042 5 1 0.000508468 -0.001411665 -0.000271504 6 1 -0.000876552 0.000419290 0.000673152 7 1 0.000959946 -0.000332408 0.000287188 8 8 -0.000795446 0.002056139 -0.002696308 9 8 0.001062426 0.000820414 0.004325997 ------------------------------------------------------------------- Cartesian Forces: Max 0.007419567 RMS 0.002361115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003783848 RMS 0.001449254 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.57D-04 DEPred=-8.55D-04 R=-3.01D-01 Trust test=-3.01D-01 RLast= 3.82D-01 DXMaxT set to 7.64D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57355. Iteration 1 RMS(Cart)= 0.03073090 RMS(Int)= 0.00103097 Iteration 2 RMS(Cart)= 0.00106529 RMS(Int)= 0.00037291 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00037291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54188 0.00162 -0.01576 0.00000 -0.01561 2.52628 R2 2.01587 0.00108 -0.00414 0.00000 -0.00414 2.01173 R3 2.64469 0.00292 0.00289 0.00000 0.00281 2.64750 R4 2.01464 0.00134 -0.00554 0.00000 -0.00554 2.00910 R5 2.64804 0.00255 0.00295 0.00000 0.00314 2.65117 R6 2.07182 0.00077 0.00078 0.00000 0.00078 2.07260 R7 2.07608 -0.00047 -0.00062 0.00000 -0.00062 2.07545 R8 2.75666 0.00118 -0.00063 0.00000 -0.00084 2.75582 R9 2.75132 0.00185 -0.00320 0.00000 -0.00323 2.74809 A1 2.38640 -0.00008 -0.00074 0.00000 -0.00086 2.38554 A2 1.92963 -0.00033 0.00219 0.00000 0.00313 1.93275 A3 1.96595 0.00051 -0.00095 0.00000 -0.00108 1.96488 A4 2.39198 -0.00039 0.00238 0.00000 0.00235 2.39433 A5 1.92773 -0.00044 0.00023 0.00000 0.00163 1.92936 A6 1.96101 0.00099 -0.00154 0.00000 -0.00156 1.95945 A7 2.03169 -0.00004 0.00016 0.00000 0.00017 2.03186 A8 1.89350 -0.00110 0.00336 0.00000 0.00319 1.89669 A9 1.89234 0.00136 0.00668 0.00000 0.00658 1.89892 A10 1.88831 0.00157 -0.00252 0.00000 -0.00256 1.88575 A11 1.89486 -0.00099 -0.00202 0.00000 -0.00212 1.89273 A12 1.85550 -0.00090 -0.00645 0.00000 -0.00597 1.84953 A13 1.85158 0.00103 0.00298 0.00000 0.00352 1.85510 A14 1.85095 0.00113 0.00550 0.00000 0.00667 1.85761 D1 0.01214 -0.00141 -0.02229 0.00000 -0.02224 -0.01009 D2 3.06930 0.00146 0.05010 0.00000 0.05015 3.11945 D3 3.09482 0.00092 0.02928 0.00000 0.02944 3.12426 D4 -0.13120 0.00378 0.10167 0.00000 0.10182 -0.02938 D5 0.07769 -0.00268 -0.05375 0.00000 -0.05366 0.02402 D6 -3.10765 -0.00096 -0.01545 0.00000 -0.01530 -3.12295 D7 0.12707 -0.00304 -0.10524 0.00000 -0.10507 0.02199 D8 -3.07670 -0.00099 -0.05203 0.00000 -0.05175 -3.12845 D9 -2.03029 0.00015 -0.01763 0.00000 -0.01766 -2.04796 D10 2.03418 -0.00011 -0.01837 0.00000 -0.01828 2.01591 D11 0.00176 0.00073 -0.01158 0.00000 -0.01154 -0.00979 D12 1.95737 0.00025 0.07248 0.00000 0.07261 2.02998 D13 -2.10348 0.00045 0.07585 0.00000 0.07585 -2.02764 D14 -0.07546 0.00133 0.06867 0.00000 0.06877 -0.00668 Item Value Threshold Converged? Maximum Force 0.003784 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.105086 0.001800 NO RMS Displacement 0.030726 0.001200 NO Predicted change in Energy=-3.205950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292914 -1.127424 -0.368142 2 6 0 -1.956249 -1.112753 -0.351651 3 6 0 -2.652222 1.053672 -0.107530 4 1 0 -4.058261 -1.860639 -0.467809 5 1 0 -1.167576 -1.822046 -0.423941 6 1 0 -2.655986 1.528923 0.880919 7 1 0 -2.669316 1.728213 -0.974092 8 8 0 -3.805315 0.166031 -0.203195 9 8 0 -1.479971 0.199500 -0.212386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 C 2.288140 2.288531 0.000000 4 H 1.064562 2.234117 3.255757 0.000000 5 H 2.236667 1.063169 3.251776 2.891276 0.000000 6 H 3.003666 2.997885 1.096772 3.908270 3.891917 7 H 2.985082 2.994493 1.098283 3.881410 3.893871 8 O 1.400995 2.253081 1.458315 2.059464 3.310415 9 O 2.252055 1.402941 1.454228 3.310135 2.056452 6 7 8 9 6 H 0.000000 7 H 1.865733 0.000000 8 O 2.086561 2.079709 0.000000 9 O 2.084633 2.081274 2.325603 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006749 -0.665212 0.006921 2 6 0 -1.003818 0.671555 -0.007439 3 6 0 1.183245 -0.002291 0.000163 4 1 0 -1.738775 -1.438020 0.021036 5 1 0 -1.724669 1.452967 -0.017375 6 1 0 1.769503 0.000113 -0.926771 7 1 0 1.753314 -0.013838 0.938840 8 8 0 0.302226 -1.164370 -0.007631 9 8 0 0.310843 1.161178 0.005932 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6958861 8.4309241 4.4120245 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2411877040 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000743 -0.001254 0.001099 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001014 0.001694 -0.002113 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.878340598416E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 0.9942 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 -0.009631685 -0.001189768 0.000942183 2 6 0.009511761 0.001170325 -0.001122883 3 6 -0.001477693 0.001395216 -0.001207064 4 1 -0.001934734 -0.001797257 0.000076215 5 1 0.002077431 -0.002421291 -0.000402068 6 1 -0.000146161 -0.000255162 0.000339979 7 1 0.000415572 0.000379021 0.000186686 8 8 -0.002274064 0.001871128 -0.000120556 9 8 0.003459573 0.000847789 0.001307509 ------------------------------------------------------------------- Cartesian Forces: Max 0.009631685 RMS 0.002948448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011694327 RMS 0.002270280 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00470 0.01805 0.02257 0.07005 Eigenvalues --- 0.08560 0.11014 0.11218 0.12594 0.15980 Eigenvalues --- 0.22294 0.23261 0.27441 0.29202 0.29916 Eigenvalues --- 0.30927 0.31556 0.31657 0.31698 0.32643 Eigenvalues --- 0.59763 RFO step: Lambda=-7.69457832D-04 EMin= 2.22690247D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.03409818 RMS(Int)= 0.00112152 Iteration 2 RMS(Cart)= 0.00116009 RMS(Int)= 0.00044408 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00044408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52628 0.01169 -0.00001 0.03483 0.03483 2.56111 R2 2.01173 0.00262 0.00000 0.01019 0.01019 2.02192 R3 2.64750 0.00219 0.00000 -0.00169 -0.00192 2.64557 R4 2.00910 0.00318 0.00000 0.01342 0.01341 2.02251 R5 2.65117 0.00187 0.00000 -0.00272 -0.00246 2.64871 R6 2.07260 0.00020 0.00000 -0.00062 -0.00062 2.07198 R7 2.07545 0.00008 0.00000 0.00121 0.00121 2.07667 R8 2.75582 0.00198 0.00000 0.00222 0.00204 2.75785 R9 2.74809 0.00327 0.00000 0.00960 0.00975 2.75784 A1 2.38554 0.00068 0.00000 -0.00031 -0.00014 2.38540 A2 1.93275 -0.00122 0.00000 -0.00212 -0.00315 1.92961 A3 1.96488 0.00054 0.00000 0.00265 0.00280 1.96768 A4 2.39433 0.00001 0.00000 -0.00691 -0.00745 2.38688 A5 1.92936 -0.00087 0.00000 0.00252 0.00144 1.93080 A6 1.95945 0.00087 0.00000 0.00505 0.00447 1.96392 A7 2.03186 0.00001 0.00000 -0.00026 -0.00027 2.03159 A8 1.89669 -0.00106 0.00000 -0.01050 -0.01036 1.88634 A9 1.89892 -0.00060 0.00000 -0.01100 -0.01065 1.88827 A10 1.88575 0.00028 0.00000 0.00936 0.00951 1.89526 A11 1.89273 -0.00062 0.00000 0.00089 0.00080 1.89353 A12 1.84953 0.00224 0.00000 0.01315 0.01238 1.86191 A13 1.85510 0.00014 0.00000 -0.00321 -0.00469 1.85040 A14 1.85761 -0.00027 0.00000 -0.00808 -0.00837 1.84924 D1 -0.01009 -0.00021 -0.00001 -0.05042 -0.05024 -0.06033 D2 3.11945 0.00048 0.00002 0.02924 0.02947 -3.13427 D3 3.12426 0.00016 0.00001 -0.00516 -0.00499 3.11927 D4 -0.02938 0.00085 0.00005 0.07451 0.07472 0.04534 D5 0.02402 -0.00051 -0.00002 -0.09445 -0.09396 -0.06993 D6 -3.12295 -0.00023 -0.00001 -0.06083 -0.06030 3.09994 D7 0.02199 -0.00085 -0.00005 -0.02244 -0.02260 -0.00061 D8 -3.12845 -0.00035 -0.00002 0.03598 0.03640 -3.09204 D9 -2.04796 -0.00001 -0.00001 0.08775 0.08804 -1.95992 D10 2.01591 0.00049 -0.00001 0.08878 0.08893 2.10483 D11 -0.00979 -0.00005 -0.00001 0.07667 0.07695 0.06716 D12 2.02998 0.00013 0.00003 -0.04577 -0.04575 1.98424 D13 -2.02764 -0.00069 0.00003 -0.05299 -0.05274 -2.08037 D14 -0.00668 0.00048 0.00003 -0.03503 -0.03487 -0.04155 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.105386 0.001800 NO RMS Displacement 0.034148 0.001200 NO Predicted change in Energy=-4.065517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301845 -1.125916 -0.353024 2 6 0 -1.946831 -1.105630 -0.370654 3 6 0 -2.654140 1.051892 -0.118296 4 1 0 -4.070103 -1.867618 -0.419799 5 1 0 -1.156788 -1.826372 -0.413495 6 1 0 -2.673453 1.481638 0.890236 7 1 0 -2.652082 1.765829 -0.953714 8 8 0 -3.811804 0.174480 -0.258963 9 8 0 -1.470766 0.205172 -0.230119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355280 0.000000 3 C 2.284177 2.284485 0.000000 4 H 1.069954 2.256397 3.258741 0.000000 5 H 2.257336 1.070267 3.257853 2.913614 0.000000 6 H 2.956333 2.968464 1.096444 3.858022 3.865607 7 H 3.024104 3.013738 1.098924 3.936722 3.928314 8 O 1.399977 2.264792 1.459393 2.064643 3.328123 9 O 2.267101 1.401638 1.459387 3.330013 2.063826 6 7 8 9 6 H 0.000000 7 H 1.865843 0.000000 8 O 2.079703 2.088067 0.000000 9 O 2.081110 2.086803 2.341417 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007519 -0.671054 -0.015540 2 6 0 -0.998453 0.683946 0.010462 3 6 0 1.178415 -0.008370 -0.018119 4 1 0 -1.746868 -1.444325 -0.030320 5 1 0 -1.725107 1.469185 -0.018630 6 1 0 1.711397 -0.019552 -0.976240 7 1 0 1.801039 -0.006298 0.887402 8 8 0 0.299038 -1.172287 0.024565 9 8 0 0.316572 1.169019 0.010056 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7269087 8.2969125 4.3841927 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0498995497 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000781 -0.002768 0.001820 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.876848814536E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9942 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 0.010958585 -0.001435666 -0.003222915 2 6 -0.009889734 -0.001846569 0.004113726 3 6 0.000043652 0.002359151 -0.000975513 4 1 0.001227801 0.000442400 -0.000144140 5 1 -0.001443742 0.000468913 -0.001228388 6 1 0.000288943 0.000896638 0.000695373 7 1 -0.000310675 -0.001116552 0.000393728 8 8 0.001780114 0.000565160 0.001370354 9 8 -0.002654943 -0.000333475 -0.001002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.010958585 RMS 0.003215324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011748341 RMS 0.002216331 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 DE= 1.49D-04 DEPred=-4.07D-04 R=-3.67D-01 Trust test=-3.67D-01 RLast= 2.31D-01 DXMaxT set to 3.82D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58562. Iteration 1 RMS(Cart)= 0.02001157 RMS(Int)= 0.00036817 Iteration 2 RMS(Cart)= 0.00039826 RMS(Int)= 0.00010771 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56111 -0.01175 -0.02040 0.00000 -0.02040 2.54071 R2 2.02192 -0.00118 -0.00597 0.00000 -0.00597 2.01595 R3 2.64557 0.00163 0.00113 0.00000 0.00119 2.64676 R4 2.02251 -0.00133 -0.00786 0.00000 -0.00786 2.01466 R5 2.64871 0.00063 0.00144 0.00000 0.00138 2.65009 R6 2.07198 0.00099 0.00036 0.00000 0.00036 2.07234 R7 2.07667 -0.00103 -0.00071 0.00000 -0.00071 2.07596 R8 2.75785 -0.00125 -0.00119 0.00000 -0.00115 2.75670 R9 2.75784 -0.00111 -0.00571 0.00000 -0.00575 2.75210 A1 2.38540 -0.00092 0.00008 0.00000 0.00004 2.38544 A2 1.92961 0.00076 0.00184 0.00000 0.00209 1.93170 A3 1.96768 0.00017 -0.00164 0.00000 -0.00168 1.96600 A4 2.38688 -0.00085 0.00436 0.00000 0.00450 2.39138 A5 1.93080 0.00044 -0.00084 0.00000 -0.00058 1.93022 A6 1.96392 0.00050 -0.00262 0.00000 -0.00248 1.96144 A7 2.03159 -0.00003 0.00016 0.00000 0.00016 2.03175 A8 1.88634 0.00155 0.00606 0.00000 0.00603 1.89237 A9 1.88827 0.00064 0.00624 0.00000 0.00616 1.89442 A10 1.89526 0.00013 -0.00557 0.00000 -0.00561 1.88965 A11 1.89353 0.00106 -0.00047 0.00000 -0.00044 1.89309 A12 1.86191 -0.00376 -0.00725 0.00000 -0.00707 1.85484 A13 1.85040 0.00104 0.00275 0.00000 0.00311 1.85351 A14 1.84924 0.00158 0.00490 0.00000 0.00498 1.85422 D1 -0.06033 0.00100 0.02942 0.00000 0.02938 -0.03095 D2 -3.13427 -0.00082 -0.01726 0.00000 -0.01731 3.13161 D3 3.11927 0.00052 0.00292 0.00000 0.00288 3.12215 D4 0.04534 -0.00130 -0.04376 0.00000 -0.04380 0.00154 D5 -0.06993 0.00090 0.05502 0.00000 0.05490 -0.01503 D6 3.09994 0.00057 0.03531 0.00000 0.03519 3.13512 D7 -0.00061 0.00100 0.01324 0.00000 0.01327 0.01266 D8 -3.09204 -0.00029 -0.02132 0.00000 -0.02143 -3.11347 D9 -1.95992 -0.00007 -0.05156 0.00000 -0.05163 -2.01155 D10 2.10483 -0.00116 -0.05208 0.00000 -0.05212 2.05272 D11 0.06716 -0.00048 -0.04506 0.00000 -0.04513 0.02203 D12 1.98424 -0.00014 0.02679 0.00000 0.02679 2.01103 D13 -2.08037 0.00095 0.03088 0.00000 0.03083 -2.04954 D14 -0.04155 -0.00034 0.02042 0.00000 0.02039 -0.02116 Item Value Threshold Converged? Maximum Force 0.011748 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.061788 0.001800 NO RMS Displacement 0.020017 0.001200 NO Predicted change in Energy=-1.503984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296710 -1.127063 -0.361913 2 6 0 -1.952340 -1.109758 -0.359441 3 6 0 -2.652983 1.053037 -0.111959 4 1 0 -4.063204 -1.864037 -0.447997 5 1 0 -1.163064 -1.823904 -0.419690 6 1 0 -2.663053 1.509577 0.885077 7 1 0 -2.662000 1.744046 -0.965912 8 8 0 -3.808276 0.169700 -0.226266 9 8 0 -1.476182 0.201878 -0.219724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344483 0.000000 3 C 2.286853 2.286882 0.000000 4 H 1.066797 2.243329 3.257448 0.000000 5 H 2.245299 1.066110 3.254435 2.900556 0.000000 6 H 2.984690 2.985775 1.096636 3.888288 3.881299 7 H 3.001823 3.002602 1.098549 3.905109 3.908380 8 O 1.400605 2.258151 1.458785 2.061611 3.317983 9 O 2.258456 1.402368 1.456347 3.318553 2.059569 6 7 8 9 6 H 0.000000 7 H 1.865780 0.000000 8 O 2.083720 2.083169 0.000000 9 O 2.083104 2.083565 2.332325 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007444 -0.667448 -0.002382 2 6 0 -1.001436 0.677020 -0.000080 3 6 0 1.181359 -0.005020 -0.007409 4 1 0 -1.742856 -1.440248 -0.000262 5 1 0 -1.724562 1.460197 -0.017818 6 1 0 1.745811 -0.008293 -0.947619 7 1 0 1.773368 -0.010942 0.917955 8 8 0 0.300677 -1.167896 0.005690 9 8 0 0.313494 1.164393 0.007681 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7081887 8.3746451 4.3996570 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1593539450 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000319 -0.001138 0.000877 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000462 0.001629 -0.000942 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.879924839015E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9942 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 -0.000745863 -0.001180680 -0.000683926 2 6 0.001124377 -0.000089325 0.000923534 3 6 -0.000816371 0.001755090 -0.001107749 4 1 -0.000614016 -0.000856636 0.000018268 5 1 0.000592454 -0.001208912 -0.000724046 6 1 0.000025884 0.000229512 0.000474189 7 1 0.000112106 -0.000244755 0.000289388 8 8 -0.000536564 0.001229858 0.000470775 9 8 0.000857993 0.000365848 0.000339567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755090 RMS 0.000779525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880672 RMS 0.000646210 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00502 0.02240 0.02543 0.06950 Eigenvalues --- 0.08576 0.11070 0.11401 0.12457 0.15926 Eigenvalues --- 0.22441 0.23955 0.27345 0.29223 0.29819 Eigenvalues --- 0.30518 0.31630 0.31658 0.31697 0.36912 Eigenvalues --- 0.68017 RFO step: Lambda=-1.05621509D-04 EMin= 2.88565425D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.01439678 RMS(Int)= 0.00020591 Iteration 2 RMS(Cart)= 0.00021562 RMS(Int)= 0.00007331 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54071 0.00163 0.00000 0.00305 0.00310 2.54381 R2 2.01595 0.00103 0.00000 0.00385 0.00385 2.01980 R3 2.64676 0.00188 0.00000 0.00494 0.00495 2.65171 R4 2.01466 0.00129 0.00000 0.00489 0.00489 2.01955 R5 2.65009 0.00134 0.00000 0.00329 0.00331 2.65340 R6 2.07234 0.00053 0.00000 0.00180 0.00180 2.07414 R7 2.07596 -0.00038 0.00000 -0.00112 -0.00112 2.07483 R8 2.75670 0.00060 0.00000 0.00148 0.00144 2.75814 R9 2.75210 0.00138 0.00000 0.00477 0.00472 2.75682 A1 2.38544 -0.00001 0.00000 -0.00330 -0.00336 2.38207 A2 1.93170 -0.00035 0.00000 -0.00068 -0.00080 1.93090 A3 1.96600 0.00036 0.00000 0.00420 0.00413 1.97013 A4 2.39138 -0.00038 0.00000 -0.00570 -0.00575 2.38563 A5 1.93022 -0.00033 0.00000 -0.00031 -0.00040 1.92982 A6 1.96144 0.00071 0.00000 0.00634 0.00630 1.96773 A7 2.03175 0.00000 0.00000 -0.00053 -0.00054 2.03121 A8 1.89237 0.00003 0.00000 -0.00077 -0.00072 1.89165 A9 1.89442 -0.00003 0.00000 -0.00186 -0.00180 1.89262 A10 1.88965 0.00022 0.00000 0.00287 0.00292 1.89257 A11 1.89309 0.00005 0.00000 0.00116 0.00120 1.89429 A12 1.85484 -0.00030 0.00000 -0.00092 -0.00114 1.85370 A13 1.85351 0.00049 0.00000 0.00166 0.00147 1.85498 A14 1.85422 0.00049 0.00000 0.00121 0.00103 1.85525 D1 -0.03095 0.00031 0.00000 0.04704 0.04700 0.01604 D2 3.13161 -0.00004 0.00000 0.02395 0.02394 -3.12763 D3 3.12215 0.00030 0.00000 0.01995 0.01991 -3.14112 D4 0.00154 -0.00005 0.00000 -0.00314 -0.00315 -0.00161 D5 -0.01503 0.00015 0.00000 0.02550 0.02553 0.01050 D6 3.13512 0.00014 0.00000 0.00541 0.00533 3.14046 D7 0.01266 -0.00007 0.00000 -0.02066 -0.02064 -0.00799 D8 -3.11347 -0.00032 0.00000 -0.03755 -0.03766 3.13206 D9 -2.01155 0.00000 0.00000 -0.03389 -0.03386 -2.04540 D10 2.05272 -0.00017 0.00000 -0.03462 -0.03466 2.01806 D11 0.02203 -0.00018 0.00000 -0.03690 -0.03690 -0.01487 D12 2.01103 0.00002 0.00000 0.03285 0.03281 2.04384 D13 -2.04954 0.00002 0.00000 0.03171 0.03173 -2.01781 D14 -0.02116 0.00015 0.00000 0.03514 0.03513 0.01396 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.046974 0.001800 NO RMS Displacement 0.014383 0.001200 NO Predicted change in Energy=-5.364486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297052 -1.127446 -0.367445 2 6 0 -1.951072 -1.110603 -0.356932 3 6 0 -2.653895 1.056060 -0.109744 4 1 0 -4.062282 -1.868865 -0.451865 5 1 0 -1.163753 -1.828406 -0.440606 6 1 0 -2.667601 1.530680 0.879827 7 1 0 -2.657801 1.731893 -0.975040 8 8 0 -3.809013 0.169669 -0.211156 9 8 0 -1.475341 0.200492 -0.194866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346126 0.000000 3 C 2.290799 2.291176 0.000000 4 H 1.068834 2.245258 3.264320 0.000000 5 H 2.246700 1.068697 3.263454 2.898833 0.000000 6 H 3.002921 3.003225 1.097589 3.908381 3.910059 7 H 2.992263 2.993544 1.097954 3.900223 3.897888 8 O 1.403225 2.261038 1.459544 2.068262 3.323004 9 O 2.260936 1.404121 1.458845 3.322732 2.067342 6 7 8 9 6 H 0.000000 7 H 1.865774 0.000000 8 O 2.084566 2.085510 0.000000 9 O 2.084670 2.086162 2.333932 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005847 -0.672991 0.002831 2 6 0 -1.006236 0.673134 0.001254 3 6 0 1.183845 0.000066 0.004263 4 1 0 -1.741556 -1.448295 -0.003524 5 1 0 -1.739561 1.450525 0.004870 6 1 0 1.770460 -0.000888 -0.923413 7 1 0 1.754463 -0.000877 0.942292 8 8 0 0.307498 -1.167074 -0.004084 9 8 0 0.308205 1.166858 -0.004705 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6740287 8.3635958 4.3877665 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0752293663 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000075 0.001128 -0.002476 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880203159173E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9942 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 0.000807408 0.000043207 0.000761341 2 6 -0.000581083 0.000842791 -0.000032768 3 6 -0.000225232 -0.000382313 0.000195115 4 1 0.000020422 0.000433616 -0.000270363 5 1 -0.000166597 0.000231659 0.000078265 6 1 0.000037826 -0.000164475 -0.000034539 7 1 0.000077685 -0.000293485 0.000094828 8 8 0.000494573 -0.000206649 -0.000382145 9 8 -0.000465004 -0.000504352 -0.000409733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842791 RMS 0.000388213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915634 RMS 0.000304746 Search for a local minimum. Step number 10 out of a maximum of 47 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 6 5 8 7 9 10 DE= -2.78D-05 DEPred=-5.36D-05 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 6.4211D-01 3.4168D-01 Trust test= 5.19D-01 RLast= 1.14D-01 DXMaxT set to 3.82D-01 ITU= 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00622 0.02130 0.02534 0.07217 Eigenvalues --- 0.08641 0.10982 0.11546 0.12595 0.15698 Eigenvalues --- 0.22402 0.24031 0.27127 0.29066 0.29363 Eigenvalues --- 0.30616 0.31605 0.31649 0.31670 0.38237 Eigenvalues --- 0.71026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.16801858D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68140 0.31860 Iteration 1 RMS(Cart)= 0.00531739 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00002933 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54381 -0.00088 -0.00099 0.00016 -0.00083 2.54298 R2 2.01980 -0.00029 -0.00123 0.00060 -0.00063 2.01917 R3 2.65171 -0.00065 -0.00158 0.00058 -0.00100 2.65071 R4 2.01955 -0.00028 -0.00156 0.00090 -0.00066 2.01889 R5 2.65340 -0.00092 -0.00106 -0.00056 -0.00162 2.65179 R6 2.07414 -0.00010 -0.00057 0.00042 -0.00016 2.07399 R7 2.07483 -0.00026 0.00036 -0.00114 -0.00078 2.07405 R8 2.75814 -0.00062 -0.00046 -0.00070 -0.00115 2.75699 R9 2.75682 -0.00050 -0.00150 0.00033 -0.00117 2.75565 A1 2.38207 0.00025 0.00107 0.00064 0.00170 2.38377 A2 1.93090 0.00007 0.00026 -0.00030 -0.00005 1.93085 A3 1.97013 -0.00031 -0.00132 -0.00024 -0.00157 1.96856 A4 2.38563 -0.00003 0.00183 -0.00124 0.00061 2.38624 A5 1.92982 0.00019 0.00013 -0.00012 0.00003 1.92985 A6 1.96773 -0.00016 -0.00201 0.00135 -0.00064 1.96709 A7 2.03121 0.00015 0.00017 0.00094 0.00111 2.03233 A8 1.89165 0.00005 0.00023 0.00054 0.00077 1.89241 A9 1.89262 0.00000 0.00057 -0.00017 0.00040 1.89302 A10 1.89257 -0.00006 -0.00093 -0.00001 -0.00094 1.89163 A11 1.89429 -0.00021 -0.00038 -0.00106 -0.00145 1.89284 A12 1.85370 0.00006 0.00036 -0.00035 0.00003 1.85373 A13 1.85498 -0.00016 -0.00047 0.00039 -0.00005 1.85493 A14 1.85525 -0.00016 -0.00033 0.00048 0.00016 1.85542 D1 0.01604 -0.00017 -0.01497 -0.00012 -0.01508 0.00096 D2 -3.12763 -0.00022 -0.00763 -0.00755 -0.01519 3.14037 D3 -3.14112 0.00011 -0.00634 0.00828 0.00196 -3.13917 D4 -0.00161 0.00006 0.00100 0.00085 0.00185 0.00024 D5 0.01050 -0.00015 -0.00814 -0.00381 -0.01195 -0.00144 D6 3.14046 0.00007 -0.00170 0.00248 0.00078 3.14124 D7 -0.00799 0.00005 0.00658 0.00249 0.00906 0.00107 D8 3.13206 0.00001 0.01200 -0.00305 0.00898 3.14104 D9 -2.04540 0.00012 0.01079 0.00526 0.01604 -2.02936 D10 2.01806 -0.00007 0.01104 0.00372 0.01477 2.03283 D11 -0.01487 0.00017 0.01175 0.00515 0.01690 0.00203 D12 2.04384 -0.00005 -0.01045 -0.00430 -0.01475 2.02909 D13 -2.01781 0.00000 -0.01011 -0.00395 -0.01407 -2.03187 D14 0.01396 -0.00014 -0.01119 -0.00467 -0.01585 -0.00189 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.018022 0.001800 NO RMS Displacement 0.005321 0.001200 NO Predicted change in Energy=-1.080702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296688 -1.127729 -0.363078 2 6 0 -1.951136 -1.110272 -0.355439 3 6 0 -2.654037 1.055556 -0.110795 4 1 0 -4.062761 -1.867359 -0.451244 5 1 0 -1.163505 -1.827655 -0.435253 6 1 0 -2.666407 1.523021 0.882102 7 1 0 -2.658798 1.736377 -0.971641 8 8 0 -3.808605 0.170142 -0.218076 9 8 0 -1.475874 0.201393 -0.204403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345687 0.000000 3 C 2.289843 2.290137 0.000000 4 H 1.068500 2.245288 3.262490 0.000000 5 H 2.246236 1.068350 3.261881 2.899572 0.000000 6 H 2.995698 2.996223 1.097507 3.901576 3.901432 7 H 2.996724 2.997315 1.097541 3.902414 3.902043 8 O 1.402696 2.260204 1.458936 2.066488 3.321885 9 O 2.259891 1.403264 1.458226 3.321543 2.065890 6 7 8 9 6 H 0.000000 7 H 1.865997 0.000000 8 O 2.084536 2.083988 0.000000 9 O 2.084362 2.084260 2.332981 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005336 -0.672898 -0.000433 2 6 0 -1.005858 0.672788 -0.000340 3 6 0 1.183315 0.000293 -0.000550 4 1 0 -1.739457 -1.449275 -0.000034 5 1 0 -1.738559 1.450297 0.000869 6 1 0 1.760519 -0.000087 -0.934015 7 1 0 1.762091 -0.000362 0.931981 8 8 0 0.307606 -1.166595 0.000647 9 8 0 0.307729 1.166386 0.000494 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6829617 8.3692735 4.3915698 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1018217329 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000454 -0.000115 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880306713886E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9942 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 0.000251867 -0.000207979 -0.000093093 2 6 -0.000183422 0.000310744 -0.000058922 3 6 -0.000233720 0.000059753 -0.000081514 4 1 -0.000033374 0.000126011 0.000048072 5 1 -0.000040565 0.000005850 0.000058587 6 1 0.000017410 -0.000059847 0.000025527 7 1 0.000042749 -0.000025277 -0.000019776 8 8 -0.000006475 -0.000003756 0.000090377 9 8 0.000185530 -0.000205498 0.000030741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310744 RMS 0.000126419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170441 RMS 0.000067522 Search for a local minimum. Step number 11 out of a maximum of 47 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 6 5 8 7 9 10 11 DE= -1.04D-05 DEPred=-1.08D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 6.4211D-01 1.4130D-01 Trust test= 9.58D-01 RLast= 4.71D-02 DXMaxT set to 3.82D-01 ITU= 1 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00628 0.02499 0.02652 0.07350 Eigenvalues --- 0.08127 0.10844 0.11484 0.12504 0.15136 Eigenvalues --- 0.22227 0.23981 0.26604 0.28875 0.29364 Eigenvalues --- 0.30438 0.31587 0.31647 0.31692 0.37685 Eigenvalues --- 0.70431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.92931158D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78981 0.13302 0.07717 Iteration 1 RMS(Cart)= 0.00083982 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54298 -0.00017 -0.00007 -0.00012 -0.00019 2.54279 R2 2.01917 -0.00007 -0.00016 0.00002 -0.00014 2.01903 R3 2.65071 -0.00002 -0.00017 0.00023 0.00005 2.65076 R4 2.01889 -0.00004 -0.00024 0.00021 -0.00003 2.01886 R5 2.65179 -0.00016 0.00008 -0.00056 -0.00048 2.65131 R6 2.07399 0.00000 -0.00011 0.00008 -0.00002 2.07397 R7 2.07405 0.00000 0.00025 -0.00029 -0.00004 2.07401 R8 2.75699 -0.00006 0.00013 -0.00031 -0.00017 2.75682 R9 2.75565 0.00012 -0.00012 0.00062 0.00050 2.75615 A1 2.38377 0.00012 -0.00010 0.00118 0.00109 2.38487 A2 1.93085 0.00000 0.00007 -0.00020 -0.00012 1.93073 A3 1.96856 -0.00012 0.00001 -0.00098 -0.00097 1.96759 A4 2.38624 -0.00008 0.00032 -0.00040 -0.00008 2.38616 A5 1.92985 0.00013 0.00002 0.00044 0.00047 1.93032 A6 1.96709 -0.00005 -0.00035 -0.00004 -0.00039 1.96671 A7 2.03233 0.00005 -0.00019 0.00086 0.00067 2.03299 A8 1.89241 -0.00003 -0.00011 -0.00026 -0.00037 1.89205 A9 1.89302 -0.00006 0.00006 -0.00052 -0.00047 1.89255 A10 1.89163 0.00004 -0.00003 0.00045 0.00042 1.89205 A11 1.89284 -0.00003 0.00021 -0.00065 -0.00044 1.89241 A12 1.85373 0.00003 0.00008 0.00006 0.00015 1.85388 A13 1.85493 -0.00004 -0.00010 0.00000 -0.00009 1.85483 A14 1.85542 -0.00011 -0.00011 -0.00029 -0.00039 1.85502 D1 0.00096 -0.00001 -0.00046 -0.00187 -0.00232 -0.00136 D2 3.14037 0.00005 0.00134 -0.00069 0.00066 3.14103 D3 -3.13917 -0.00006 -0.00195 -0.00128 -0.00322 3.14079 D4 0.00024 0.00000 -0.00015 -0.00010 -0.00024 0.00000 D5 -0.00144 0.00002 0.00054 0.00124 0.00178 0.00033 D6 3.14124 -0.00001 -0.00058 0.00168 0.00111 -3.14084 D7 0.00107 -0.00002 -0.00031 -0.00109 -0.00140 -0.00033 D8 3.14104 0.00002 0.00102 -0.00021 0.00081 -3.14133 D9 -2.02936 0.00003 -0.00076 -0.00114 -0.00190 -2.03126 D10 2.03283 -0.00004 -0.00043 -0.00234 -0.00277 2.03006 D11 0.00203 -0.00003 -0.00070 -0.00184 -0.00255 -0.00052 D12 2.02909 -0.00001 0.00057 0.00126 0.00183 2.03092 D13 -2.03187 -0.00001 0.00051 0.00155 0.00206 -2.02982 D14 -0.00189 0.00003 0.00062 0.00179 0.00241 0.00052 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002939 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-6.214652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296539 -1.127769 -0.363548 2 6 0 -1.951093 -1.109903 -0.356191 3 6 0 -2.654228 1.055414 -0.110717 4 1 0 -4.063162 -1.866702 -0.451864 5 1 0 -1.163336 -1.827245 -0.434894 6 1 0 -2.666260 1.523356 0.881947 7 1 0 -2.658843 1.735236 -0.972328 8 8 0 -3.808677 0.169818 -0.216520 9 8 0 -1.475674 0.201268 -0.203711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345585 0.000000 3 C 2.289711 2.289815 0.000000 4 H 1.068425 2.245603 3.261938 0.000000 5 H 2.246089 1.068333 3.261529 2.900145 0.000000 6 H 2.996160 2.996415 1.097495 3.901651 3.901202 7 H 2.995675 2.995889 1.097521 3.900891 3.900852 8 O 1.402724 2.260047 1.458845 2.065808 3.321713 9 O 2.259964 1.403012 1.458493 3.321622 2.065397 6 7 8 9 6 H 0.000000 7 H 1.866356 0.000000 8 O 2.084181 2.084202 0.000000 9 O 2.084242 2.084159 2.333250 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005536 -0.672579 0.000026 2 6 0 -1.005417 0.673006 0.000087 3 6 0 1.183214 -0.000158 0.000155 4 1 0 -1.739127 -1.449351 0.000528 5 1 0 -1.737799 1.450793 -0.000338 6 1 0 1.761279 -0.000557 -0.932763 7 1 0 1.760490 -0.000550 0.933592 8 8 0 0.307259 -1.166747 -0.000218 9 8 0 0.307939 1.166503 -0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853806 8.3677851 4.3918288 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1038747312 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000061 0.000128 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880312508227E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9942 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 0.000099377 -0.000154571 -0.000042255 2 6 -0.000042476 0.000090130 0.000046399 3 6 -0.000112791 0.000062922 -0.000000421 4 1 -0.000002174 0.000031634 0.000018942 5 1 -0.000031692 -0.000040012 -0.000021850 6 1 0.000015521 -0.000010924 0.000008786 7 1 0.000009943 -0.000003642 -0.000002281 8 8 0.000027082 0.000067052 -0.000002169 9 8 0.000037210 -0.000042588 -0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154571 RMS 0.000053671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079000 RMS 0.000027716 Search for a local minimum. Step number 12 out of a maximum of 47 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 6 5 8 7 9 10 11 12 DE= -5.79D-07 DEPred=-6.21D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 7.67D-03 DXMaxT set to 3.82D-01 ITU= 0 1 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00414 0.00639 0.02475 0.02632 0.07147 Eigenvalues --- 0.07356 0.10481 0.11731 0.12846 0.13675 Eigenvalues --- 0.21600 0.24468 0.26104 0.28919 0.29743 Eigenvalues --- 0.30039 0.31583 0.31662 0.31728 0.39843 Eigenvalues --- 0.68799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.95826134D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10902 -0.05085 -0.03508 -0.02309 Iteration 1 RMS(Cart)= 0.00058810 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54279 -0.00008 0.00000 -0.00025 -0.00025 2.54254 R2 2.01903 -0.00002 0.00004 -0.00011 -0.00007 2.01896 R3 2.65076 0.00007 0.00006 0.00024 0.00030 2.65106 R4 2.01886 0.00001 0.00007 0.00000 0.00007 2.01893 R5 2.65131 0.00000 -0.00007 -0.00008 -0.00015 2.65116 R6 2.07397 0.00000 0.00003 -0.00001 0.00002 2.07399 R7 2.07401 0.00000 -0.00008 0.00003 -0.00005 2.07397 R8 2.75682 -0.00003 -0.00005 -0.00012 -0.00018 2.75664 R9 2.75615 0.00006 0.00010 0.00033 0.00043 2.75658 A1 2.38487 0.00003 0.00014 0.00039 0.00053 2.38540 A2 1.93073 -0.00002 -0.00003 -0.00011 -0.00015 1.93058 A3 1.96759 -0.00002 -0.00010 -0.00028 -0.00038 1.96721 A4 2.38616 -0.00007 -0.00011 -0.00042 -0.00053 2.38564 A5 1.93032 0.00003 0.00004 0.00020 0.00024 1.93056 A6 1.96671 0.00004 0.00007 0.00022 0.00028 1.96699 A7 2.03299 0.00001 0.00013 0.00021 0.00033 2.03333 A8 1.89205 0.00002 -0.00001 0.00002 0.00001 1.89206 A9 1.89255 -0.00001 -0.00007 -0.00025 -0.00031 1.89223 A10 1.89205 0.00002 0.00006 0.00019 0.00025 1.89229 A11 1.89241 0.00000 -0.00010 -0.00010 -0.00021 1.89220 A12 1.85388 -0.00003 -0.00001 -0.00009 -0.00010 1.85378 A13 1.85483 0.00002 0.00002 0.00009 0.00010 1.85494 A14 1.85502 0.00000 -0.00001 -0.00008 -0.00010 1.85492 D1 -0.00136 0.00001 -0.00005 0.00245 0.00240 0.00104 D2 3.14103 0.00000 -0.00026 0.00154 0.00128 -3.14088 D3 3.14079 0.00001 0.00022 0.00088 0.00110 -3.14129 D4 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D5 0.00033 0.00000 0.00009 -0.00077 -0.00068 -0.00035 D6 -3.14084 0.00000 0.00029 -0.00194 -0.00165 3.14070 D7 -0.00033 0.00000 -0.00010 0.00082 0.00072 0.00038 D8 -3.14133 0.00000 -0.00026 0.00014 -0.00012 -3.14145 D9 -2.03126 0.00002 -0.00006 0.00155 0.00150 -2.02977 D10 2.03006 -0.00001 -0.00024 0.00115 0.00091 2.03097 D11 -0.00052 0.00000 -0.00015 0.00123 0.00108 0.00056 D12 2.03092 0.00000 0.00010 -0.00139 -0.00129 2.02963 D13 -2.02982 0.00000 0.00014 -0.00137 -0.00123 -2.03104 D14 0.00052 0.00000 0.00015 -0.00125 -0.00110 -0.00058 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.226209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296354 -1.127896 -0.363727 2 6 0 -1.951046 -1.109787 -0.355984 3 6 0 -2.654406 1.055536 -0.110871 4 1 0 -4.063192 -1.866689 -0.450892 5 1 0 -1.163485 -1.827374 -0.434937 6 1 0 -2.666520 1.522576 0.882229 7 1 0 -2.658569 1.735849 -0.972063 8 8 0 -3.808630 0.169898 -0.217491 9 8 0 -1.475611 0.201361 -0.204090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345452 0.000000 3 C 2.289849 2.289852 0.000000 4 H 1.068388 2.245678 3.261853 0.000000 5 H 2.245767 1.068371 3.261754 2.900017 0.000000 6 H 2.995679 2.995732 1.097506 3.900643 3.900795 7 H 2.996311 2.996295 1.097495 3.901649 3.901325 8 O 1.402882 2.259954 1.458751 2.065662 3.321621 9 O 2.259980 1.402932 1.458720 3.321643 2.065546 6 7 8 9 6 H 0.000000 7 H 1.866534 0.000000 8 O 2.084116 2.084280 0.000000 9 O 2.084217 2.084184 2.333269 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005573 -0.672612 0.000013 2 6 0 -1.005421 0.672840 -0.000057 3 6 0 1.183305 -0.000139 -0.000188 4 1 0 -1.738745 -1.449730 -0.000594 5 1 0 -1.738219 1.450287 0.000017 6 1 0 1.760334 -0.000364 -0.933760 7 1 0 1.761300 -0.000116 0.932773 8 8 0 0.307432 -1.166673 0.000229 9 8 0 0.307752 1.166596 0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848684 8.3679883 4.3917794 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1034929317 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000045 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880313378037E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9942 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 -0.000077823 -0.000032387 0.000027725 2 6 0.000101849 0.000012858 -0.000012549 3 6 -0.000006821 -0.000019122 0.000000080 4 1 0.000004957 0.000005499 -0.000020961 5 1 -0.000011797 -0.000015595 0.000001450 6 1 0.000007530 0.000012229 -0.000004904 7 1 -0.000005864 -0.000003510 0.000003709 8 8 0.000016216 0.000029012 0.000000538 9 8 -0.000028248 0.000011016 0.000004912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101849 RMS 0.000028674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068258 RMS 0.000014755 Search for a local minimum. Step number 13 out of a maximum of 47 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 6 5 8 7 9 10 11 12 13 DE= -8.70D-08 DEPred=-1.23D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 4.75D-03 DXMaxT set to 3.82D-01 ITU= 0 0 1 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00525 0.00681 0.02514 0.02718 0.06453 Eigenvalues --- 0.07376 0.09843 0.11736 0.12458 0.12865 Eigenvalues --- 0.21686 0.25122 0.25952 0.28985 0.29437 Eigenvalues --- 0.30381 0.31620 0.31697 0.31735 0.40601 Eigenvalues --- 0.72184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63333066D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69253 0.42130 -0.05516 -0.03412 -0.02455 Iteration 1 RMS(Cart)= 0.00031486 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54254 0.00007 0.00008 0.00001 0.00010 2.54263 R2 2.01896 -0.00001 0.00006 -0.00008 -0.00002 2.01894 R3 2.65106 0.00002 -0.00002 0.00008 0.00006 2.65112 R4 2.01893 0.00000 0.00006 -0.00004 0.00001 2.01894 R5 2.65116 0.00000 -0.00002 0.00001 -0.00002 2.65114 R6 2.07399 0.00000 0.00003 -0.00002 0.00001 2.07399 R7 2.07397 -0.00001 -0.00006 0.00004 -0.00002 2.07395 R8 2.75664 -0.00001 0.00000 -0.00007 -0.00006 2.75658 R9 2.75658 -0.00001 -0.00003 0.00003 0.00000 2.75658 A1 2.38540 0.00001 -0.00002 0.00003 0.00001 2.38541 A2 1.93058 -0.00001 0.00001 -0.00005 -0.00004 1.93054 A3 1.96721 0.00001 0.00002 0.00002 0.00003 1.96724 A4 2.38564 -0.00001 0.00005 -0.00021 -0.00016 2.38548 A5 1.93056 -0.00002 -0.00003 0.00001 -0.00003 1.93053 A6 1.96699 0.00003 -0.00001 0.00020 0.00019 1.96718 A7 2.03333 -0.00001 0.00003 -0.00007 -0.00004 2.03329 A8 1.89206 0.00001 -0.00002 0.00012 0.00010 1.89216 A9 1.89223 0.00000 0.00002 -0.00005 -0.00003 1.89220 A10 1.89229 -0.00001 -0.00001 -0.00003 -0.00004 1.89225 A11 1.89220 0.00000 -0.00004 0.00005 0.00001 1.89221 A12 1.85378 0.00001 0.00002 -0.00002 0.00000 1.85378 A13 1.85494 0.00001 -0.00001 0.00005 0.00003 1.85497 A14 1.85492 0.00002 0.00002 0.00002 0.00004 1.85496 D1 0.00104 -0.00001 -0.00073 -0.00051 -0.00124 -0.00021 D2 -3.14088 -0.00001 -0.00062 -0.00020 -0.00082 3.14149 D3 -3.14129 0.00000 -0.00010 -0.00031 -0.00041 3.14148 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D5 -0.00035 0.00000 0.00034 0.00002 0.00036 0.00001 D6 3.14070 0.00001 0.00081 0.00017 0.00097 -3.14151 D7 0.00038 0.00000 -0.00036 -0.00002 -0.00037 0.00001 D8 -3.14145 0.00000 -0.00027 0.00021 -0.00006 -3.14151 D9 -2.02977 -0.00001 -0.00057 -0.00001 -0.00058 -2.03034 D10 2.03097 0.00000 -0.00058 0.00001 -0.00057 2.03039 D11 0.00056 0.00000 -0.00054 -0.00003 -0.00057 0.00000 D12 2.02963 0.00001 0.00055 0.00013 0.00068 2.03031 D13 -2.03104 0.00001 0.00057 0.00005 0.00061 -2.03043 D14 -0.00058 0.00000 0.00054 0.00003 0.00057 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.396714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4029 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4588 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,4) 136.6732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6139 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7128 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6869 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6129 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7002 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.501 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4068 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.417 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4204 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.415 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2139 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.28 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2793 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0595 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 180.0409 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0172 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0198 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -180.0513 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 0.022 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -179.9918 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.297 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3658 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 0.0322 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.2894 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3702 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -0.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296354 -1.127896 -0.363727 2 6 0 -1.951046 -1.109787 -0.355984 3 6 0 -2.654406 1.055536 -0.110871 4 1 0 -4.063192 -1.866689 -0.450892 5 1 0 -1.163485 -1.827374 -0.434937 6 1 0 -2.666520 1.522576 0.882229 7 1 0 -2.658569 1.735849 -0.972063 8 8 0 -3.808630 0.169898 -0.217491 9 8 0 -1.475611 0.201361 -0.204090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345452 0.000000 3 C 2.289849 2.289852 0.000000 4 H 1.068388 2.245678 3.261853 0.000000 5 H 2.245767 1.068371 3.261754 2.900017 0.000000 6 H 2.995679 2.995732 1.097506 3.900643 3.900795 7 H 2.996311 2.996295 1.097495 3.901649 3.901325 8 O 1.402882 2.259954 1.458751 2.065662 3.321621 9 O 2.259980 1.402932 1.458720 3.321643 2.065546 6 7 8 9 6 H 0.000000 7 H 1.866534 0.000000 8 O 2.084116 2.084280 0.000000 9 O 2.084217 2.084184 2.333269 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005573 -0.672612 0.000013 2 6 0 -1.005421 0.672840 -0.000057 3 6 0 1.183305 -0.000139 -0.000188 4 1 0 -1.738745 -1.449730 -0.000594 5 1 0 -1.738219 1.450287 0.000017 6 1 0 1.760334 -0.000364 -0.933760 7 1 0 1.761300 -0.000116 0.932773 8 8 0 0.307432 -1.166673 0.000229 9 8 0 0.307752 1.166596 0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848684 8.3679883 4.3917794 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81683 Alpha occ. eigenvalues -- -0.66272 -0.63579 -0.58503 -0.58046 -0.50998 Alpha occ. eigenvalues -- -0.49666 -0.47089 -0.46539 -0.32463 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06922 0.09752 0.14993 Alpha virt. eigenvalues -- 0.16279 0.17398 0.18072 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81683 1 1 C 1S 0.30241 -0.15638 0.46785 0.20695 -0.35748 2 1PX 0.18268 -0.14620 -0.06722 -0.16007 0.01310 3 1PY 0.07669 0.11883 0.13145 0.21938 0.26196 4 1PZ 0.00000 -0.00001 -0.00003 -0.00008 0.00005 5 2 C 1S 0.30238 0.15638 0.46786 0.20694 0.35749 6 1PX 0.18264 0.14622 -0.06722 -0.16011 -0.01301 7 1PY -0.07676 0.11878 -0.13142 -0.21934 0.26199 8 1PZ 0.00002 0.00002 0.00002 -0.00005 0.00003 9 3 C 1S 0.32599 0.00006 -0.42040 0.48812 0.00000 10 1PX -0.19674 0.00001 -0.02621 0.12654 -0.00004 11 1PY 0.00002 0.24417 0.00001 -0.00004 -0.29843 12 1PZ 0.00004 -0.00001 -0.00003 -0.00007 0.00001 13 4 H 1S 0.06463 -0.06344 0.19139 0.07320 -0.27374 14 5 H 1S 0.06463 0.06345 0.19138 0.07316 0.27377 15 6 H 1S 0.09985 0.00001 -0.19033 0.25364 0.00002 16 7 H 1S 0.09981 0.00003 -0.19037 0.25364 -0.00001 17 8 O 1S 0.48038 -0.62723 -0.15207 -0.36152 0.13938 18 1PX -0.07055 0.06800 -0.26702 0.16037 0.40038 19 1PY 0.21673 -0.09022 -0.05771 0.17370 0.06481 20 1PZ -0.00007 0.00006 0.00002 -0.00008 0.00001 21 9 O 1S 0.48031 0.62728 -0.15201 -0.36156 -0.13937 22 1PX -0.07058 -0.06799 -0.26701 0.16031 -0.40037 23 1PY -0.21670 -0.09025 0.05778 -0.17373 0.06490 24 1PZ -0.00005 -0.00005 0.00002 -0.00006 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63579 -0.58503 -0.58046 -0.50998 1 1 C 1S -0.10194 0.00005 0.01702 -0.19196 0.04042 2 1PX 0.26831 -0.00020 -0.32759 0.33068 0.09716 3 1PY 0.29009 0.00021 0.22260 0.13418 0.42772 4 1PZ 0.00016 0.21989 -0.00030 0.00018 0.00021 5 2 C 1S -0.10193 0.00012 0.01640 0.19205 0.04043 6 1PX 0.26822 -0.00039 -0.32650 -0.33178 0.09692 7 1PY -0.29015 -0.00014 -0.22297 0.13354 -0.42772 8 1PZ 0.00008 0.21988 -0.00026 -0.00009 0.00005 9 3 C 1S -0.12186 -0.00005 -0.15396 -0.00025 -0.07267 10 1PX -0.32924 0.00014 -0.33039 -0.00052 0.40830 11 1PY 0.00004 0.00015 -0.00058 0.37331 -0.00010 12 1PZ 0.00018 0.59810 -0.00022 -0.00027 -0.00035 13 4 H 1S -0.30208 -0.00005 0.04917 -0.33242 -0.26281 14 5 H 1S -0.30207 0.00018 0.04800 0.33261 -0.26274 15 6 H 1S -0.18069 -0.32925 -0.20719 -0.00023 0.12916 16 7 H 1S -0.18069 0.32909 -0.20764 -0.00049 0.12897 17 8 O 1S -0.18846 0.00021 0.17702 0.08031 0.13992 18 1PX -0.04350 0.00019 0.44697 -0.36552 0.00721 19 1PY 0.33249 -0.00003 -0.02680 -0.12120 -0.33846 20 1PZ 0.00011 0.40551 -0.00028 0.00010 0.00017 21 9 O 1S -0.18845 0.00015 0.17724 -0.07976 0.14003 22 1PX -0.04359 0.00044 0.44570 0.36704 0.00737 23 1PY -0.33246 0.00001 0.02705 -0.12122 0.33874 24 1PZ 0.00007 0.40550 -0.00027 -0.00033 -0.00007 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47089 -0.46539 -0.32463 0.02396 1 1 C 1S 0.07714 0.00006 -0.00014 -0.00010 0.00018 2 1PX 0.19891 -0.00033 0.00007 0.00014 -0.00005 3 1PY 0.03509 -0.00016 0.00009 0.00003 -0.00023 4 1PZ 0.00005 0.47737 -0.20171 -0.47321 0.67756 5 2 C 1S -0.07716 -0.00008 0.00010 0.00005 -0.00001 6 1PX -0.19900 -0.00007 0.00002 0.00003 -0.00015 7 1PY 0.03534 0.00006 -0.00009 0.00000 -0.00006 8 1PZ 0.00026 0.47685 0.20291 -0.47324 -0.67754 9 3 C 1S 0.00001 0.00007 -0.00003 0.00000 0.00006 10 1PX -0.00014 -0.00028 0.00006 0.00000 -0.00009 11 1PY -0.23907 -0.00001 0.00019 0.00002 -0.00055 12 1PZ -0.00012 -0.41914 -0.00052 -0.13224 0.00000 13 4 H 1S -0.08369 0.00013 -0.00010 0.00005 -0.00023 14 5 H 1S 0.08383 0.00005 0.00000 0.00000 0.00003 15 6 H 1S 0.00007 0.30748 0.00041 0.16673 0.00000 16 7 H 1S -0.00014 -0.30745 -0.00037 -0.16662 0.00000 17 8 O 1S -0.19802 0.00004 0.00012 0.00002 -0.00016 18 1PX -0.13520 0.00012 -0.00002 -0.00006 -0.00006 19 1PY 0.60020 -0.00009 -0.00067 0.00007 -0.00030 20 1PZ -0.00051 0.30084 -0.67716 0.48942 -0.20232 21 9 O 1S 0.19797 -0.00003 -0.00009 0.00001 0.00015 22 1PX 0.13540 -0.00004 0.00001 0.00000 0.00001 23 1PY 0.60001 -0.00026 -0.00054 -0.00002 -0.00024 24 1PZ 0.00062 0.29913 0.67793 0.48943 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09752 0.14993 0.16279 1 1 C 1S -0.10336 -0.14853 0.12621 0.32222 0.43214 2 1PX -0.28647 -0.30118 0.35557 0.33620 -0.20731 3 1PY 0.16576 0.09386 -0.10700 -0.05577 0.45087 4 1PZ 0.00048 -0.00001 0.00018 0.00006 -0.00014 5 2 C 1S 0.10332 -0.14853 0.12614 -0.32216 -0.43222 6 1PX 0.28657 -0.30133 0.35559 -0.33621 0.20741 7 1PY 0.16568 -0.09380 0.10689 -0.05564 0.45073 8 1PZ -0.00042 -0.00009 -0.00002 -0.00012 -0.00001 9 3 C 1S -0.00006 -0.31448 -0.27106 0.00002 -0.00003 10 1PX 0.00021 0.45191 0.45148 0.00007 -0.00005 11 1PY 0.66799 -0.00011 -0.00016 0.43602 -0.12333 12 1PZ -0.00009 -0.00025 -0.00019 -0.00009 0.00006 13 4 H 1S 0.12362 0.00950 0.13959 -0.09874 -0.21127 14 5 H 1S -0.12354 0.00948 0.13965 0.09869 0.21135 15 6 H 1S -0.00002 0.08628 -0.06828 -0.00007 0.00008 16 7 H 1S 0.00002 0.08640 -0.06838 0.00003 0.00000 17 8 O 1S 0.19791 0.16537 -0.02511 -0.03025 0.02511 18 1PX 0.02158 -0.15066 0.40142 0.41749 -0.08873 19 1PY 0.31906 0.41132 0.14695 0.00755 -0.07904 20 1PZ -0.00030 -0.00010 -0.00003 -0.00001 0.00002 21 9 O 1S -0.19788 0.16541 -0.02505 0.03022 -0.02509 22 1PX -0.02145 -0.15078 0.40142 -0.41745 0.08866 23 1PY 0.31894 -0.41136 -0.14714 0.00766 -0.07905 24 1PZ 0.00029 -0.00006 0.00002 0.00004 -0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17398 0.18072 0.19875 0.20036 1 1 C 1S -0.00072 0.00003 -0.06160 -0.31054 2 1PX 0.06053 -0.00004 0.30236 0.16426 3 1PY -0.00460 -0.00006 0.40634 0.30135 4 1PZ 0.00004 0.00878 0.00018 0.00023 5 2 C 1S -0.00069 0.00005 0.05947 -0.31093 6 1PX 0.06049 -0.00012 -0.30105 0.16616 7 1PY 0.00452 0.00001 0.40435 -0.30432 8 1PZ 0.00001 0.00878 -0.00004 -0.00010 9 3 C 1S -0.50714 0.00011 0.00026 0.07301 10 1PX -0.38863 0.00043 -0.00014 -0.03509 11 1PY 0.00009 0.00013 -0.05722 0.00021 12 1PZ 0.00036 0.67015 -0.00001 0.00014 13 4 H 1S 0.04309 -0.00009 0.48532 0.51769 14 5 H 1S 0.04307 -0.00013 -0.48171 0.52103 15 6 H 1S 0.53336 0.51886 -0.00010 -0.02577 16 7 H 1S 0.53312 -0.51908 -0.00008 -0.02593 17 8 O 1S -0.03115 0.00002 -0.02845 -0.00177 18 1PX 0.07022 -0.00001 0.00093 -0.08978 19 1PY -0.00995 0.00004 -0.06924 -0.05157 20 1PZ -0.00003 -0.07771 -0.00001 -0.00005 21 9 O 1S -0.03115 0.00002 0.02842 -0.00195 22 1PX 0.07019 -0.00010 -0.00155 -0.08980 23 1PY 0.00995 -0.00001 -0.06885 0.05206 24 1PZ -0.00004 -0.07772 -0.00001 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12105 2 1PX -0.13657 0.84544 3 1PY -0.02736 0.10788 0.97983 4 1PZ 0.00006 -0.00007 0.00004 1.08168 5 2 C 1S 0.34078 -0.01630 0.51351 -0.00010 1.12107 6 1PX -0.01643 0.16201 -0.04181 -0.00008 -0.13657 7 1PY -0.51347 0.04162 -0.57225 0.00001 0.02739 8 1PZ 0.00016 -0.00023 -0.00007 0.91799 -0.00009 9 3 C 1S 0.01964 0.04054 -0.04781 0.00002 0.01964 10 1PX -0.00204 0.00985 0.02946 0.00001 -0.00203 11 1PY -0.04323 0.07297 -0.01525 0.00004 0.04324 12 1PZ 0.00001 -0.00001 -0.00002 -0.01177 0.00001 13 4 H 1S 0.62075 -0.51270 -0.53943 -0.00032 -0.03992 14 5 H 1S -0.03992 -0.02820 -0.03266 0.00002 0.62075 15 6 H 1S 0.02756 0.04459 -0.01029 -0.00912 0.02756 16 7 H 1S 0.02760 0.04464 -0.01031 0.00911 0.02760 17 8 O 1S 0.08952 0.28316 -0.10414 0.00006 0.01902 18 1PX -0.38953 -0.66093 0.28761 -0.00013 -0.01404 19 1PY 0.17392 0.34824 0.00783 0.00009 -0.06812 20 1PZ -0.00005 -0.00020 0.00002 0.27553 0.00003 21 9 O 1S 0.01902 -0.03942 0.03298 -0.00002 0.08950 22 1PX -0.01403 -0.04918 0.05084 -0.00002 -0.38952 23 1PY 0.06811 0.02499 0.03679 0.00005 -0.17381 24 1PZ -0.00005 0.00012 0.00002 -0.27276 -0.00006 6 7 8 9 10 6 1PX 0.84535 7 1PY -0.10785 0.97990 8 1PZ -0.00006 0.00001 1.08172 9 3 C 1S 0.04055 0.04781 0.00004 1.13021 10 1PX 0.00982 -0.02948 -0.00003 0.13993 0.87935 11 1PY -0.07298 -0.01523 -0.00009 -0.00002 -0.00004 12 1PZ 0.00002 0.00003 -0.01177 -0.00006 0.00011 13 4 H 1S -0.02820 0.03266 -0.00009 0.04952 -0.06473 14 5 H 1S -0.51250 0.53960 0.00003 0.04952 -0.06470 15 6 H 1S 0.04459 0.01028 -0.00913 0.56189 0.39598 16 7 H 1S 0.04466 0.01030 0.00911 0.56190 0.39666 17 8 O 1S -0.03943 -0.03297 -0.00003 0.05910 -0.15121 18 1PX -0.04921 -0.05082 0.00001 0.20718 -0.17809 19 1PY -0.02497 0.03681 -0.00008 0.33587 -0.51596 20 1PZ 0.00006 0.00002 -0.27280 -0.00007 0.00012 21 9 O 1S 0.28318 0.10405 0.00007 0.05911 -0.15115 22 1PX -0.66112 -0.28741 -0.00013 0.20711 -0.17784 23 1PY -0.34809 0.00798 -0.00013 -0.33595 0.51589 24 1PZ -0.00015 -0.00007 0.27549 -0.00007 0.00010 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00003 1.10179 13 4 H 1S -0.07580 0.00004 0.81074 14 5 H 1S 0.07581 0.00002 0.02455 0.81074 15 6 H 1S -0.00013 -0.69579 -0.00165 -0.00165 0.86708 16 7 H 1S 0.00000 0.69538 -0.00166 -0.00166 -0.05562 17 8 O 1S -0.23505 0.00009 -0.00829 0.02525 0.00114 18 1PX -0.41456 0.00016 0.01641 -0.06042 0.00136 19 1PY -0.46010 0.00029 -0.03816 0.04979 -0.04299 20 1PZ 0.00022 0.10415 0.00004 -0.00003 0.08068 21 9 O 1S 0.23510 0.00005 0.02525 -0.00830 0.00115 22 1PX 0.41451 0.00009 -0.06043 0.01640 0.00136 23 1PY -0.46032 -0.00020 -0.04977 0.03817 0.04299 24 1PZ -0.00018 0.10416 0.00002 0.00003 0.08071 16 17 18 19 20 16 7 H 1S 0.86704 17 8 O 1S 0.00113 1.85905 18 1PX 0.00137 0.09527 1.24107 19 1PY -0.04302 -0.25527 -0.03587 1.38713 20 1PZ -0.08063 0.00009 -0.00001 0.00017 1.90606 21 9 O 1S 0.00113 0.02511 0.05278 -0.00375 -0.00003 22 1PX 0.00138 0.05279 -0.02847 0.03199 -0.00005 23 1PY 0.04302 0.00374 -0.03194 0.16154 0.00001 24 1PZ -0.08063 -0.00003 -0.00005 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.09530 1.24110 23 1PY 0.25525 0.03592 1.38710 24 1PZ 0.00008 -0.00001 -0.00014 1.90608 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12105 2 1PX 0.00000 0.84544 3 1PY 0.00000 0.00000 0.97983 4 1PZ 0.00000 0.00000 0.00000 1.08168 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12107 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84535 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.13021 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87935 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00000 1.10179 13 4 H 1S 0.00000 0.00000 0.81074 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86704 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38713 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.00000 1.24110 23 1PY 0.00000 0.00000 1.38710 24 1PZ 0.00000 0.00000 0.00000 1.90608 Gross orbital populations: 1 1 1 C 1S 1.12105 2 1PX 0.84544 3 1PY 0.97983 4 1PZ 1.08168 5 2 C 1S 1.12107 6 1PX 0.84535 7 1PY 0.97990 8 1PZ 1.08172 9 3 C 1S 1.13021 10 1PX 0.87935 11 1PY 0.69038 12 1PZ 1.10179 13 4 H 1S 0.81074 14 5 H 1S 0.81074 15 6 H 1S 0.86708 16 7 H 1S 0.86704 17 8 O 1S 1.85905 18 1PX 1.24107 19 1PY 1.38713 20 1PZ 1.90606 21 9 O 1S 1.85906 22 1PX 1.24110 23 1PY 1.38710 24 1PZ 1.90608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801729 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810737 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810736 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867079 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867037 0.000000 0.000000 8 O 0.000000 6.393316 0.000000 9 O 0.000000 0.000000 6.393333 Mulliken charges: 1 1 C -0.027999 2 C -0.028034 3 C 0.198271 4 H 0.189263 5 H 0.189264 6 H 0.132921 7 H 0.132963 8 O -0.393316 9 O -0.393333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161265 2 C 0.161230 3 C 0.464154 8 O -0.393316 9 O -0.393333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= 0.0000 Z= -0.0017 Tot= 0.3962 N-N= 1.171034929317D+02 E-N=-1.997895916481D+02 KE=-1.523817171557D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184235 -0.968068 2 O -1.074297 -0.819374 3 O -0.982057 -0.883927 4 O -0.888674 -0.756559 5 O -0.816832 -0.678273 6 O -0.662723 -0.555696 7 O -0.635791 -0.525268 8 O -0.585026 -0.417071 9 O -0.580460 -0.466680 10 O -0.509975 -0.395689 11 O -0.496662 -0.285027 12 O -0.470889 -0.400974 13 O -0.465392 -0.252211 14 O -0.324629 -0.214269 15 V 0.023958 -0.208785 16 V 0.047295 -0.141165 17 V 0.069221 -0.101645 18 V 0.097522 -0.085566 19 V 0.149935 -0.060774 20 V 0.162788 -0.154412 21 V 0.173982 -0.233474 22 V 0.180725 -0.205812 23 V 0.198748 -0.178669 24 V 0.200364 -0.206310 Total kinetic energy from orbitals=-1.523817171557D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C3H4O2|YTS15|15-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-3.2963539358,-1.127895708,-0.36372 68412|C,-1.951045618,-1.1097867692,-0.3559843464|C,-2.6544063603,1.055 5363142,-0.1108706867|H,-4.0631915483,-1.8666885308,-0.4508915263|H,-1 .1634847538,-1.8273738348,-0.43493737|H,-2.6665200375,1.5225756143,0.8 822291593|H,-2.6585686413,1.7358492866,-0.9720632725|O,-3.8086296718,0 .1698976303,-0.2174914542|O,-1.4756113733,0.2013609574,-0.204090252||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=5.699e-009|RMSF=2 .867e-005|Dipole=0.0021515,-0.1549436,-0.0170707|PG=C01 [X(C3H4O2)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:17:49 2017. 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\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2963539358,-1.127895708,-0.3637268412 C,0,-1.951045618,-1.1097867692,-0.3559843464 C,0,-2.6544063603,1.0555363142,-0.1108706867 H,0,-4.0631915483,-1.8666885308,-0.4508915263 H,0,-1.1634847538,-1.8273738348,-0.43493737 H,0,-2.6665200375,1.5225756143,0.8822291593 H,0,-2.6585686413,1.7358492866,-0.9720632725 O,0,-3.8086296718,0.1698976303,-0.2174914542 O,0,-1.4756113733,0.2013609574,-0.204090252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0684 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4029 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4588 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 136.6732 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6139 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 112.7128 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.6869 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.6129 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 112.7002 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 116.501 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 108.4068 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.417 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4204 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 108.415 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 106.2139 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.28 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 106.2793 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0595 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9591 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -179.9828 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -0.0198 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 179.9487 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 0.022 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -179.9918 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -116.297 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 116.3658 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 0.0322 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 116.2894 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.3702 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -0.033 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 -3.296354 -1.127896 -0.363727 2 6 0 -1.951046 -1.109787 -0.355984 3 6 0 -2.654406 1.055536 -0.110871 4 1 0 -4.063192 -1.866689 -0.450892 5 1 0 -1.163485 -1.827374 -0.434937 6 1 0 -2.666520 1.522576 0.882229 7 1 0 -2.658569 1.735849 -0.972063 8 8 0 -3.808630 0.169898 -0.217491 9 8 0 -1.475611 0.201361 -0.204090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345452 0.000000 3 C 2.289849 2.289852 0.000000 4 H 1.068388 2.245678 3.261853 0.000000 5 H 2.245767 1.068371 3.261754 2.900017 0.000000 6 H 2.995679 2.995732 1.097506 3.900643 3.900795 7 H 2.996311 2.996295 1.097495 3.901649 3.901325 8 O 1.402882 2.259954 1.458751 2.065662 3.321621 9 O 2.259980 1.402932 1.458720 3.321643 2.065546 6 7 8 9 6 H 0.000000 7 H 1.866534 0.000000 8 O 2.084116 2.084280 0.000000 9 O 2.084217 2.084184 2.333269 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005573 -0.672612 0.000013 2 6 0 -1.005421 0.672840 -0.000057 3 6 0 1.183305 -0.000139 -0.000188 4 1 0 -1.738745 -1.449730 -0.000594 5 1 0 -1.738219 1.450287 0.000017 6 1 0 1.760334 -0.000364 -0.933760 7 1 0 1.761300 -0.000116 0.932773 8 8 0 0.307432 -1.166673 0.000229 9 8 0 0.307752 1.166596 0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848684 8.3679883 4.3917794 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.900258302860 -1.271053057131 0.000025240137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.899970586806 1.271483616734 -0.000107236310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.236121822467 -0.000261769253 -0.000355919276 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 H4 Shell 4 S 6 bf 13 - 13 -3.285751059008 -2.739592878062 -0.001122136570 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 H5 Shell 5 S 6 bf 14 - 14 -3.284758677285 2.740645171403 0.000031392883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.326549267836 -0.000687727777 -1.764551476833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.328374080689 -0.000219888834 1.762686165482 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 O8 Shell 8 SP 6 bf 17 - 20 0.580962195631 -2.204691955299 0.000433332678 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.581566403239 2.204547277945 0.000264610789 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1034929317 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_PM6.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=888082. 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) = -0.880313378040E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.57D-10 Max=4.40D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81683 Alpha occ. eigenvalues -- -0.66272 -0.63579 -0.58503 -0.58046 -0.50998 Alpha occ. eigenvalues -- -0.49666 -0.47089 -0.46539 -0.32463 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06922 0.09752 0.14993 Alpha virt. eigenvalues -- 0.16279 0.17398 0.18072 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81683 1 1 C 1S 0.30241 -0.15638 0.46785 0.20695 -0.35748 2 1PX 0.18268 -0.14620 -0.06722 -0.16007 0.01310 3 1PY 0.07669 0.11883 0.13145 0.21938 0.26196 4 1PZ 0.00000 -0.00001 -0.00003 -0.00008 0.00005 5 2 C 1S 0.30238 0.15638 0.46786 0.20694 0.35749 6 1PX 0.18264 0.14622 -0.06722 -0.16011 -0.01301 7 1PY -0.07676 0.11878 -0.13142 -0.21934 0.26199 8 1PZ 0.00002 0.00002 0.00002 -0.00005 0.00003 9 3 C 1S 0.32599 0.00006 -0.42040 0.48812 0.00000 10 1PX -0.19674 0.00001 -0.02621 0.12654 -0.00004 11 1PY 0.00002 0.24417 0.00001 -0.00004 -0.29843 12 1PZ 0.00004 -0.00001 -0.00003 -0.00007 0.00001 13 4 H 1S 0.06463 -0.06344 0.19139 0.07320 -0.27374 14 5 H 1S 0.06463 0.06345 0.19138 0.07316 0.27377 15 6 H 1S 0.09985 0.00001 -0.19033 0.25364 0.00002 16 7 H 1S 0.09981 0.00003 -0.19037 0.25364 -0.00001 17 8 O 1S 0.48038 -0.62723 -0.15207 -0.36152 0.13938 18 1PX -0.07055 0.06800 -0.26702 0.16037 0.40038 19 1PY 0.21673 -0.09022 -0.05771 0.17370 0.06481 20 1PZ -0.00007 0.00006 0.00002 -0.00008 0.00001 21 9 O 1S 0.48031 0.62728 -0.15201 -0.36156 -0.13937 22 1PX -0.07058 -0.06799 -0.26701 0.16031 -0.40037 23 1PY -0.21670 -0.09025 0.05778 -0.17373 0.06490 24 1PZ -0.00005 -0.00005 0.00002 -0.00006 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63579 -0.58503 -0.58046 -0.50998 1 1 C 1S -0.10194 0.00005 0.01702 -0.19196 0.04042 2 1PX 0.26831 -0.00020 -0.32759 0.33068 0.09716 3 1PY 0.29009 0.00021 0.22260 0.13418 0.42772 4 1PZ 0.00016 0.21989 -0.00030 0.00018 0.00021 5 2 C 1S -0.10193 0.00012 0.01640 0.19205 0.04043 6 1PX 0.26822 -0.00039 -0.32650 -0.33178 0.09692 7 1PY -0.29015 -0.00014 -0.22297 0.13354 -0.42772 8 1PZ 0.00008 0.21988 -0.00026 -0.00009 0.00005 9 3 C 1S -0.12186 -0.00005 -0.15396 -0.00025 -0.07267 10 1PX -0.32924 0.00014 -0.33039 -0.00052 0.40830 11 1PY 0.00004 0.00015 -0.00058 0.37331 -0.00010 12 1PZ 0.00018 0.59810 -0.00022 -0.00027 -0.00035 13 4 H 1S -0.30208 -0.00005 0.04917 -0.33242 -0.26281 14 5 H 1S -0.30207 0.00018 0.04800 0.33261 -0.26274 15 6 H 1S -0.18069 -0.32925 -0.20719 -0.00023 0.12916 16 7 H 1S -0.18069 0.32909 -0.20764 -0.00049 0.12897 17 8 O 1S -0.18846 0.00021 0.17702 0.08031 0.13992 18 1PX -0.04350 0.00019 0.44697 -0.36552 0.00721 19 1PY 0.33249 -0.00003 -0.02680 -0.12120 -0.33846 20 1PZ 0.00011 0.40551 -0.00028 0.00010 0.00017 21 9 O 1S -0.18845 0.00015 0.17724 -0.07976 0.14003 22 1PX -0.04359 0.00044 0.44570 0.36704 0.00737 23 1PY -0.33246 0.00001 0.02705 -0.12122 0.33874 24 1PZ 0.00007 0.40550 -0.00027 -0.00033 -0.00007 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47089 -0.46539 -0.32463 0.02396 1 1 C 1S 0.07714 0.00006 -0.00014 -0.00010 0.00018 2 1PX 0.19891 -0.00033 0.00007 0.00014 -0.00005 3 1PY 0.03509 -0.00016 0.00009 0.00003 -0.00023 4 1PZ 0.00005 0.47737 -0.20171 -0.47321 0.67756 5 2 C 1S -0.07716 -0.00008 0.00010 0.00005 -0.00001 6 1PX -0.19900 -0.00007 0.00002 0.00003 -0.00015 7 1PY 0.03534 0.00006 -0.00009 0.00000 -0.00006 8 1PZ 0.00026 0.47685 0.20291 -0.47324 -0.67754 9 3 C 1S 0.00001 0.00007 -0.00003 0.00000 0.00006 10 1PX -0.00014 -0.00028 0.00006 0.00000 -0.00009 11 1PY -0.23907 -0.00001 0.00019 0.00002 -0.00055 12 1PZ -0.00012 -0.41914 -0.00052 -0.13224 0.00000 13 4 H 1S -0.08369 0.00013 -0.00010 0.00005 -0.00023 14 5 H 1S 0.08383 0.00005 0.00000 0.00000 0.00003 15 6 H 1S 0.00007 0.30748 0.00041 0.16673 0.00000 16 7 H 1S -0.00014 -0.30745 -0.00037 -0.16662 0.00000 17 8 O 1S -0.19802 0.00004 0.00012 0.00002 -0.00016 18 1PX -0.13520 0.00012 -0.00002 -0.00006 -0.00006 19 1PY 0.60020 -0.00009 -0.00067 0.00007 -0.00030 20 1PZ -0.00051 0.30084 -0.67716 0.48942 -0.20232 21 9 O 1S 0.19797 -0.00003 -0.00009 0.00001 0.00015 22 1PX 0.13540 -0.00004 0.00001 0.00000 0.00001 23 1PY 0.60001 -0.00026 -0.00054 -0.00002 -0.00024 24 1PZ 0.00062 0.29913 0.67793 0.48943 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09752 0.14993 0.16279 1 1 C 1S -0.10336 -0.14853 0.12621 0.32222 0.43214 2 1PX -0.28647 -0.30118 0.35557 0.33620 -0.20731 3 1PY 0.16576 0.09386 -0.10700 -0.05577 0.45087 4 1PZ 0.00048 -0.00001 0.00018 0.00006 -0.00014 5 2 C 1S 0.10332 -0.14853 0.12614 -0.32216 -0.43222 6 1PX 0.28657 -0.30133 0.35559 -0.33621 0.20741 7 1PY 0.16568 -0.09380 0.10689 -0.05564 0.45073 8 1PZ -0.00042 -0.00009 -0.00002 -0.00012 -0.00001 9 3 C 1S -0.00006 -0.31448 -0.27106 0.00002 -0.00003 10 1PX 0.00021 0.45191 0.45148 0.00007 -0.00005 11 1PY 0.66799 -0.00011 -0.00016 0.43602 -0.12333 12 1PZ -0.00009 -0.00025 -0.00019 -0.00009 0.00006 13 4 H 1S 0.12362 0.00950 0.13959 -0.09874 -0.21127 14 5 H 1S -0.12354 0.00948 0.13965 0.09869 0.21135 15 6 H 1S -0.00002 0.08628 -0.06828 -0.00007 0.00008 16 7 H 1S 0.00002 0.08640 -0.06838 0.00003 0.00000 17 8 O 1S 0.19791 0.16537 -0.02511 -0.03025 0.02511 18 1PX 0.02158 -0.15066 0.40142 0.41749 -0.08873 19 1PY 0.31906 0.41132 0.14695 0.00755 -0.07904 20 1PZ -0.00030 -0.00010 -0.00003 -0.00001 0.00002 21 9 O 1S -0.19788 0.16541 -0.02505 0.03022 -0.02509 22 1PX -0.02145 -0.15078 0.40142 -0.41745 0.08866 23 1PY 0.31894 -0.41136 -0.14714 0.00766 -0.07905 24 1PZ 0.00029 -0.00006 0.00002 0.00004 -0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17398 0.18072 0.19875 0.20036 1 1 C 1S -0.00072 0.00003 -0.06160 -0.31054 2 1PX 0.06053 -0.00004 0.30236 0.16426 3 1PY -0.00460 -0.00006 0.40634 0.30135 4 1PZ 0.00004 0.00878 0.00018 0.00023 5 2 C 1S -0.00069 0.00005 0.05946 -0.31093 6 1PX 0.06049 -0.00012 -0.30105 0.16616 7 1PY 0.00452 0.00001 0.40435 -0.30432 8 1PZ 0.00001 0.00878 -0.00004 -0.00010 9 3 C 1S -0.50714 0.00011 0.00026 0.07301 10 1PX -0.38863 0.00043 -0.00014 -0.03509 11 1PY 0.00009 0.00013 -0.05722 0.00021 12 1PZ 0.00036 0.67015 -0.00001 0.00014 13 4 H 1S 0.04309 -0.00009 0.48532 0.51769 14 5 H 1S 0.04307 -0.00013 -0.48171 0.52103 15 6 H 1S 0.53336 0.51886 -0.00010 -0.02577 16 7 H 1S 0.53312 -0.51908 -0.00008 -0.02593 17 8 O 1S -0.03115 0.00002 -0.02845 -0.00177 18 1PX 0.07022 -0.00001 0.00093 -0.08978 19 1PY -0.00995 0.00004 -0.06924 -0.05157 20 1PZ -0.00003 -0.07771 -0.00001 -0.00005 21 9 O 1S -0.03115 0.00002 0.02842 -0.00195 22 1PX 0.07019 -0.00010 -0.00155 -0.08980 23 1PY 0.00995 -0.00001 -0.06885 0.05206 24 1PZ -0.00004 -0.07772 -0.00001 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12105 2 1PX -0.13657 0.84544 3 1PY -0.02736 0.10788 0.97983 4 1PZ 0.00006 -0.00007 0.00004 1.08168 5 2 C 1S 0.34078 -0.01630 0.51351 -0.00010 1.12107 6 1PX -0.01643 0.16201 -0.04181 -0.00008 -0.13657 7 1PY -0.51347 0.04162 -0.57225 0.00001 0.02739 8 1PZ 0.00016 -0.00023 -0.00007 0.91799 -0.00009 9 3 C 1S 0.01964 0.04054 -0.04781 0.00002 0.01964 10 1PX -0.00204 0.00985 0.02946 0.00001 -0.00203 11 1PY -0.04323 0.07297 -0.01525 0.00004 0.04324 12 1PZ 0.00001 -0.00001 -0.00002 -0.01177 0.00001 13 4 H 1S 0.62075 -0.51270 -0.53943 -0.00032 -0.03992 14 5 H 1S -0.03992 -0.02820 -0.03266 0.00002 0.62075 15 6 H 1S 0.02756 0.04459 -0.01029 -0.00912 0.02756 16 7 H 1S 0.02760 0.04464 -0.01031 0.00911 0.02760 17 8 O 1S 0.08952 0.28316 -0.10414 0.00006 0.01902 18 1PX -0.38953 -0.66093 0.28761 -0.00013 -0.01404 19 1PY 0.17392 0.34824 0.00783 0.00009 -0.06812 20 1PZ -0.00005 -0.00020 0.00002 0.27553 0.00003 21 9 O 1S 0.01902 -0.03942 0.03298 -0.00002 0.08950 22 1PX -0.01403 -0.04918 0.05084 -0.00002 -0.38952 23 1PY 0.06811 0.02499 0.03679 0.00005 -0.17381 24 1PZ -0.00005 0.00012 0.00002 -0.27276 -0.00006 6 7 8 9 10 6 1PX 0.84535 7 1PY -0.10785 0.97990 8 1PZ -0.00006 0.00001 1.08172 9 3 C 1S 0.04055 0.04781 0.00004 1.13021 10 1PX 0.00982 -0.02948 -0.00003 0.13993 0.87935 11 1PY -0.07298 -0.01523 -0.00009 -0.00002 -0.00004 12 1PZ 0.00002 0.00003 -0.01177 -0.00006 0.00011 13 4 H 1S -0.02820 0.03266 -0.00009 0.04952 -0.06473 14 5 H 1S -0.51250 0.53960 0.00003 0.04952 -0.06470 15 6 H 1S 0.04459 0.01028 -0.00913 0.56189 0.39598 16 7 H 1S 0.04466 0.01030 0.00911 0.56190 0.39666 17 8 O 1S -0.03943 -0.03297 -0.00003 0.05910 -0.15121 18 1PX -0.04921 -0.05082 0.00001 0.20718 -0.17809 19 1PY -0.02497 0.03681 -0.00008 0.33587 -0.51596 20 1PZ 0.00006 0.00002 -0.27280 -0.00007 0.00012 21 9 O 1S 0.28318 0.10405 0.00007 0.05911 -0.15115 22 1PX -0.66112 -0.28741 -0.00013 0.20711 -0.17784 23 1PY -0.34809 0.00798 -0.00013 -0.33595 0.51589 24 1PZ -0.00015 -0.00007 0.27549 -0.00007 0.00010 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00003 1.10179 13 4 H 1S -0.07580 0.00004 0.81074 14 5 H 1S 0.07581 0.00002 0.02455 0.81074 15 6 H 1S -0.00013 -0.69579 -0.00165 -0.00165 0.86708 16 7 H 1S 0.00000 0.69538 -0.00166 -0.00166 -0.05562 17 8 O 1S -0.23505 0.00009 -0.00829 0.02525 0.00114 18 1PX -0.41456 0.00016 0.01641 -0.06042 0.00136 19 1PY -0.46010 0.00029 -0.03816 0.04979 -0.04299 20 1PZ 0.00022 0.10415 0.00004 -0.00003 0.08068 21 9 O 1S 0.23510 0.00005 0.02525 -0.00830 0.00115 22 1PX 0.41451 0.00009 -0.06043 0.01640 0.00136 23 1PY -0.46032 -0.00020 -0.04977 0.03817 0.04299 24 1PZ -0.00018 0.10416 0.00002 0.00003 0.08071 16 17 18 19 20 16 7 H 1S 0.86704 17 8 O 1S 0.00113 1.85905 18 1PX 0.00137 0.09527 1.24107 19 1PY -0.04302 -0.25527 -0.03587 1.38713 20 1PZ -0.08063 0.00009 -0.00001 0.00017 1.90606 21 9 O 1S 0.00113 0.02511 0.05278 -0.00375 -0.00003 22 1PX 0.00138 0.05279 -0.02847 0.03199 -0.00005 23 1PY 0.04302 0.00374 -0.03194 0.16154 0.00001 24 1PZ -0.08063 -0.00003 -0.00005 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.09530 1.24110 23 1PY 0.25525 0.03592 1.38710 24 1PZ 0.00008 -0.00001 -0.00014 1.90608 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12105 2 1PX 0.00000 0.84544 3 1PY 0.00000 0.00000 0.97983 4 1PZ 0.00000 0.00000 0.00000 1.08168 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12107 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84535 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.13021 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87935 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00000 1.10179 13 4 H 1S 0.00000 0.00000 0.81074 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86704 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38713 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.00000 1.24110 23 1PY 0.00000 0.00000 1.38710 24 1PZ 0.00000 0.00000 0.00000 1.90608 Gross orbital populations: 1 1 1 C 1S 1.12105 2 1PX 0.84544 3 1PY 0.97983 4 1PZ 1.08168 5 2 C 1S 1.12107 6 1PX 0.84535 7 1PY 0.97990 8 1PZ 1.08172 9 3 C 1S 1.13021 10 1PX 0.87935 11 1PY 0.69038 12 1PZ 1.10179 13 4 H 1S 0.81074 14 5 H 1S 0.81074 15 6 H 1S 0.86708 16 7 H 1S 0.86704 17 8 O 1S 1.85905 18 1PX 1.24107 19 1PY 1.38713 20 1PZ 1.90606 21 9 O 1S 1.85906 22 1PX 1.24110 23 1PY 1.38710 24 1PZ 1.90608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801729 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810737 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810736 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867079 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867037 0.000000 0.000000 8 O 0.000000 6.393316 0.000000 9 O 0.000000 0.000000 6.393333 Mulliken charges: 1 1 C -0.027999 2 C -0.028034 3 C 0.198271 4 H 0.189263 5 H 0.189264 6 H 0.132921 7 H 0.132963 8 O -0.393316 9 O -0.393333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161265 2 C 0.161230 3 C 0.464154 8 O -0.393316 9 O -0.393333 APT charges: 1 1 C 0.081454 2 C 0.081383 3 C 0.361017 4 H 0.236825 5 H 0.236826 6 H 0.094016 7 H 0.094090 8 O -0.592802 9 O -0.592807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318280 2 C 0.318209 3 C 0.549124 8 O -0.592802 9 O -0.592807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= 0.0000 Z= -0.0017 Tot= 0.3962 N-N= 1.171034929317D+02 E-N=-1.997895916493D+02 KE=-1.523817171560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184235 -0.968068 2 O -1.074297 -0.819374 3 O -0.982057 -0.883927 4 O -0.888674 -0.756559 5 O -0.816832 -0.678273 6 O -0.662723 -0.555696 7 O -0.635791 -0.525268 8 O -0.585026 -0.417071 9 O -0.580460 -0.466680 10 O -0.509975 -0.395689 11 O -0.496662 -0.285027 12 O -0.470889 -0.400974 13 O -0.465392 -0.252211 14 O -0.324629 -0.214269 15 V 0.023958 -0.208785 16 V 0.047295 -0.141165 17 V 0.069221 -0.101645 18 V 0.097522 -0.085566 19 V 0.149935 -0.060774 20 V 0.162788 -0.154412 21 V 0.173982 -0.233474 22 V 0.180725 -0.205812 23 V 0.198748 -0.178669 24 V 0.200364 -0.206310 Total kinetic energy from orbitals=-1.523817171560D+01 Exact polarizability: 32.809 0.001 47.204 0.002 -0.004 11.151 Approx polarizability: 25.495 0.001 38.700 0.001 -0.003 6.708 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 --- -3.9294 -3.0556 -1.3867 0.0003 0.1060 0.1797 Low frequencies --- 215.4095 404.6792 695.3457 Diagonal vibrational polarizability: 4.3743940 5.1830009 21.5751236 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 -- 215.4094 404.6792 695.3457 Red. masses -- 2.8367 2.9002 6.8747 Frc consts -- 0.0776 0.2798 1.9584 IR Inten -- 31.2901 0.0000 0.7704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 -0.34 0.00 5 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 0.34 0.00 6 1 0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 0.03 7 1 -0.41 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.4351 797.8956 826.1320 Red. masses -- 1.5051 8.3756 1.1867 Frc consts -- 0.5583 3.1417 0.4772 IR Inten -- 0.0002 5.3938 81.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 5 1 0.00 0.00 -0.69 -0.31 0.30 -0.01 0.00 0.00 -0.70 6 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.3659 987.9144 1023.2661 Red. masses -- 2.3209 1.4895 1.0389 Frc consts -- 1.3062 0.8565 0.6409 IR Inten -- 79.0077 2.8854 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1045.9734 1047.2364 1121.2904 Red. masses -- 2.1346 6.2548 2.4469 Frc consts -- 1.3759 4.0416 1.8126 IR Inten -- 27.2688 57.9453 2.1536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.34 0.00 0.00 0.16 0.01 0.00 2 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.28 0.00 0.00 0.00 0.27 0.00 -0.12 0.00 0.00 4 1 -0.46 0.43 0.00 0.38 -0.14 0.00 -0.37 0.53 0.00 5 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 -0.37 -0.53 0.00 6 1 0.24 0.00 0.02 0.00 -0.35 0.00 -0.15 0.00 -0.04 7 1 0.24 0.00 -0.02 0.00 -0.36 0.00 -0.15 0.00 0.04 8 8 -0.07 -0.07 0.00 -0.24 -0.06 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 0.24 -0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.2057 1197.7559 1284.5218 Red. masses -- 3.2823 1.2762 1.1297 Frc consts -- 2.6982 1.0787 1.0983 IR Inten -- 145.7190 2.6024 3.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 4 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.0034 1699.0172 2659.3837 Red. masses -- 1.6733 7.5828 1.0965 Frc consts -- 1.6842 12.8967 4.5691 IR Inten -- 27.2175 18.5013 39.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 5 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 6 1 0.00 0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 7 1 0.00 0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 8 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8937 2770.7868 2784.5735 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4556 4.8658 5.0043 IR Inten -- 32.7841 236.6825 131.3285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.50 0.00 5 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 6 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 7 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80294 215.67205 410.93622 X 0.00047 1.00000 0.00000 Y 1.00000 -0.00047 0.00002 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41681 0.40160 0.21077 Rotational constants (GHZ): 8.68487 8.36799 4.39178 Zero-point vibrational energy 164588.7 (Joules/Mol) 39.33765 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.93 582.24 1000.45 1141.57 1147.99 (Kelvin) 1188.62 1406.21 1421.39 1472.25 1504.92 1506.74 1613.28 1699.49 1723.30 1848.14 1880.48 2444.50 3826.26 3880.22 3986.54 4006.38 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.509 Vibration 1 0.645 1.818 1.997 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357857D-16 -16.446291 -37.868984 Total V=0 0.244552D+13 12.388371 28.525278 Vib (Bot) 0.306625D-28 -28.513392 -65.654512 Vib (Bot) 1 0.920019D+00 -0.036203 -0.083360 Vib (Bot) 2 0.438925D+00 -0.357610 -0.823427 Vib (V=0) 0.209541D+01 0.321269 0.739750 Vib (V=0) 1 0.154711D+01 0.189521 0.436388 Vib (V=0) 2 0.116532D+01 0.066446 0.152999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485799D+05 4.686456 10.790965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077823 -0.000032387 0.000027725 2 6 0.000101849 0.000012857 -0.000012548 3 6 -0.000006820 -0.000019122 0.000000081 4 1 0.000004957 0.000005499 -0.000020961 5 1 -0.000011797 -0.000015595 0.000001450 6 1 0.000007530 0.000012229 -0.000004905 7 1 -0.000005865 -0.000003510 0.000003709 8 8 0.000016216 0.000029012 0.000000537 9 8 -0.000028248 0.000011016 0.000004912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101849 RMS 0.000028674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068258 RMS 0.000014755 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 --- 0.00541 0.00919 0.02380 0.02708 0.05655 Eigenvalues --- 0.07577 0.07802 0.08288 0.08823 0.09278 Eigenvalues --- 0.18556 0.23973 0.25100 0.25624 0.27008 Eigenvalues --- 0.27874 0.30407 0.33113 0.34812 0.43316 Eigenvalues --- 0.69014 Angle between quadratic step and forces= 70.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032068 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54254 0.00007 0.00000 0.00013 0.00013 2.54266 R2 2.01896 -0.00001 0.00000 -0.00004 -0.00004 2.01892 R3 2.65106 0.00002 0.00000 0.00005 0.00005 2.65111 R4 2.01893 0.00000 0.00000 -0.00001 -0.00001 2.01892 R5 2.65116 0.00000 0.00000 -0.00004 -0.00004 2.65111 R6 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07398 R7 2.07397 -0.00001 0.00000 0.00001 0.00001 2.07398 R8 2.75664 -0.00001 0.00000 -0.00009 -0.00009 2.75655 R9 2.75658 -0.00001 0.00000 -0.00003 -0.00003 2.75655 A1 2.38540 0.00001 0.00000 0.00001 0.00001 2.38541 A2 1.93058 -0.00001 0.00000 -0.00005 -0.00005 1.93053 A3 1.96721 0.00001 0.00000 0.00004 0.00004 1.96725 A4 2.38564 -0.00001 0.00000 -0.00022 -0.00022 2.38541 A5 1.93056 -0.00002 0.00000 -0.00003 -0.00003 1.93053 A6 1.96699 0.00003 0.00000 0.00026 0.00026 1.96725 A7 2.03333 -0.00001 0.00000 -0.00013 -0.00013 2.03320 A8 1.89206 0.00001 0.00000 0.00017 0.00017 1.89223 A9 1.89223 0.00000 0.00000 -0.00001 -0.00001 1.89223 A10 1.89229 -0.00001 0.00000 -0.00007 -0.00007 1.89223 A11 1.89220 0.00000 0.00000 0.00003 0.00003 1.89223 A12 1.85378 0.00001 0.00000 0.00001 0.00001 1.85380 A13 1.85494 0.00001 0.00000 0.00003 0.00003 1.85496 A14 1.85492 0.00002 0.00000 0.00004 0.00004 1.85496 D1 0.00104 -0.00001 0.00000 -0.00104 -0.00104 0.00000 D2 -3.14088 -0.00001 0.00000 -0.00071 -0.00071 -3.14159 D3 -3.14129 0.00000 0.00000 -0.00030 -0.00030 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D6 3.14070 0.00001 0.00000 0.00089 0.00089 3.14159 D7 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D8 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D9 -2.02977 -0.00001 0.00000 -0.00065 -0.00065 -2.03041 D10 2.03097 0.00000 0.00000 -0.00055 -0.00055 2.03041 D11 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D12 2.02963 0.00001 0.00000 0.00078 0.00078 2.03041 D13 -2.03104 0.00001 0.00000 0.00063 0.00063 -2.03041 D14 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-3.453954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4029 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4588 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,4) 136.6732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6139 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7128 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6869 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6129 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7002 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.501 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4068 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.417 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4204 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.415 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2139 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.28 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2793 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0595 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9591 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0172 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0198 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 179.9487 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 0.022 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -179.9918 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.297 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3658 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 0.0322 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.2894 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3702 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -0.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C3H4O2|YTS15|15-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-3.2963539358,-1.127895708,-0.3637268412|C,-1.9 51045618,-1.1097867692,-0.3559843464|C,-2.6544063603,1.0555363142,-0.1 108706867|H,-4.0631915483,-1.8666885308,-0.4508915263|H,-1.1634847538, -1.8273738348,-0.43493737|H,-2.6665200375,1.5225756143,0.8822291593|H, -2.6585686413,1.7358492866,-0.9720632725|O,-3.8086296718,0.1698976303, -0.2174914542|O,-1.4756113733,0.2013609574,-0.204090252||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0880313|RMSD=9.144e-010|RMSF=2.867e-005|Ze roPoint=0.0626885|Thermal=0.0669648|Dipole=0.0021515,-0.1549436,-0.017 0707|DipoleDeriv=0.0348224,-0.5212978,-0.0589425,-0.7804987,0.3308112, 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:17:54 2017.