Entering Link 1 = C:\G09W\l1.exe PID= 2108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \cisbut_MO_opt_AM1_sp4109.chk ------------------------------------ # opt am1 geom=connectivity pop=full ------------------------------------ 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=1,25=1,41=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43645 -0.56962 -0.01512 C 0.78137 0.61659 0.00329 H 2.50623 -0.59016 -0.00806 H 0.88389 -1.48565 -0.03672 C -0.75832 0.64616 -0.00688 H 1.33392 1.53262 0.02489 C -1.45816 -0.51403 -0.03423 H -1.27554 1.58273 0.00766 H -0.94094 -1.45061 -0.04877 H -2.52794 -0.49349 -0.0413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.3552 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,5,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A10 A(5,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(5,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -0.0001 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 179.9998 estimate D2E/DX2 ! ! D7 D(6,2,5,7) 180.0 estimate D2E/DX2 ! ! D8 D(6,2,5,8) -0.0002 estimate D2E/DX2 ! ! D9 D(2,5,7,9) -0.0001 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 179.9999 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 180.0 estimate D2E/DX2 ! ! D12 D(8,5,7,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436448 -0.569619 -0.015121 2 6 0 0.781366 0.616592 0.003290 3 1 0 2.506227 -0.590163 -0.008057 4 1 0 0.883889 -1.485649 -0.036722 5 6 0 -0.758317 0.646160 -0.006875 6 1 0 1.333925 1.532623 0.024891 7 6 0 -1.458156 -0.514032 -0.034234 8 1 0 -1.275537 1.582734 0.007664 9 1 0 -0.940935 -1.450606 -0.048774 10 1 0 -2.527935 -0.493488 -0.041295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 3.490808 2.691159 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 2.272510 7 C 2.895200 2.509019 3.965200 2.535590 1.355200 8 H 3.462370 2.272510 4.361590 3.752342 1.070000 9 H 2.535590 2.691159 3.553160 1.825200 2.105120 10 H 3.965200 3.490808 5.035200 3.553160 2.105120 6 7 8 9 10 6 H 0.000000 7 C 3.462370 0.000000 8 H 2.610000 2.105120 0.000000 9 H 3.752342 1.070000 3.052261 0.000000 10 H 4.361590 1.070000 2.425200 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447600 -0.547698 0.000000 2 6 0 0.770000 0.625940 0.000000 3 1 0 2.517600 -0.547698 0.000001 4 1 0 0.912600 -1.474345 0.000000 5 6 0 -0.770000 0.625940 0.000000 6 1 0 1.305000 1.552587 0.000000 7 6 0 -1.447600 -0.547698 0.000000 8 1 0 -1.305000 1.552587 0.000002 9 1 0 -0.912600 -1.474345 -0.000003 10 1 0 -2.517600 -0.547698 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204516 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267497 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.635356586274E-01 A.U. after 11 cycles Convg = 0.3155D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 1 1 C 1S 0.39633 0.49427 0.38020 -0.26979 0.05144 2 1PX -0.09113 -0.01494 0.07071 -0.10067 0.36244 3 1PY 0.10062 0.10531 -0.14031 0.28223 0.14612 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50201 0.34719 -0.34149 0.34851 -0.00462 6 1PX -0.04585 0.18467 0.19104 0.15871 0.33732 7 1PY -0.10152 -0.11211 -0.21256 0.13768 0.23907 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.11883 0.19236 0.20235 -0.19503 0.26971 10 4 H 1S 0.15044 0.14750 0.22954 -0.22959 -0.19875 11 5 C 1S 0.50201 -0.34719 -0.34149 -0.34851 -0.00462 12 1PX 0.04585 0.18467 -0.19104 0.15871 -0.33732 13 1PY -0.10152 0.11211 -0.21256 -0.13768 0.23907 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.15270 0.13568 -0.19706 0.28474 0.24785 16 7 C 1S 0.39633 -0.49427 0.38020 0.26979 0.05144 17 1PX 0.09113 -0.01494 -0.07071 -0.10067 -0.36244 18 1PY 0.10062 -0.10531 -0.14031 -0.28223 0.14612 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.15270 -0.13568 -0.19706 -0.28474 0.24785 21 9 H 1S 0.15044 -0.14750 0.22954 0.22959 -0.19875 22 10 H 1S 0.11883 -0.19236 0.20235 0.19503 0.26971 6 7 8 9 10 O O O O O Eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 1 1 C 1S -0.01150 -0.03655 0.01103 -0.00747 0.00000 2 1PX -0.10015 0.46820 0.14647 -0.30494 0.00000 3 1PY 0.42628 -0.03918 0.39889 -0.04377 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43674 5 2 C 1S 0.00638 -0.04688 -0.06003 -0.04759 0.00000 6 1PX 0.22378 0.03111 0.01510 0.44735 0.00000 7 1PY -0.37768 0.29978 -0.31893 0.10189 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.55611 9 3 H 1S -0.09099 0.35635 0.13361 -0.29460 0.00000 10 4 H 1S -0.28050 -0.14453 -0.33338 0.20602 0.00000 11 5 C 1S 0.00638 0.04688 0.06003 -0.04759 0.00000 12 1PX -0.22378 0.03111 0.01510 -0.44735 0.00000 13 1PY -0.37768 -0.29978 0.31893 0.10189 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.55611 15 6 H 1S -0.16853 0.19238 -0.29115 0.25107 0.00000 16 7 C 1S -0.01150 0.03655 -0.01103 -0.00747 0.00000 17 1PX 0.10015 0.46820 0.14647 0.30494 0.00000 18 1PY 0.42628 0.03918 -0.39889 -0.04377 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.43674 20 8 H 1S -0.16853 -0.19238 0.29115 0.25107 0.00000 21 9 H 1S -0.28050 0.14453 0.33338 0.20602 0.00000 22 10 H 1S -0.09099 -0.35635 -0.13361 -0.29460 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.34550 0.01875 0.07538 0.13920 0.15423 1 1 C 1S 0.00000 0.00000 0.00000 0.13908 0.09843 2 1PX 0.00000 0.00000 0.00000 0.15849 -0.16671 3 1PY 0.00000 0.00000 0.00000 0.12248 -0.25218 4 1PZ 0.55717 0.55611 -0.43539 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.36569 -0.15629 6 1PX 0.00000 0.00000 0.00000 0.44062 -0.11529 7 1PY 0.00000 0.00000 0.00000 0.01012 -0.25432 8 1PZ 0.43539 -0.43674 0.55717 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.30667 0.07359 10 4 H 1S 0.00000 0.00000 0.00000 0.07471 -0.35095 11 5 C 1S 0.00000 0.00000 0.00000 0.36569 -0.15629 12 1PX 0.00000 0.00000 0.00000 0.44062 0.11529 13 1PY 0.00000 0.00000 0.00000 -0.01012 -0.25432 14 1PZ -0.43539 -0.43674 -0.55717 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.11369 0.40981 16 7 C 1S 0.00000 0.00000 0.00000 -0.13908 0.09843 17 1PX 0.00000 0.00000 0.00000 0.15849 0.16671 18 1PY 0.00000 0.00000 0.00000 -0.12248 -0.25218 19 1PZ -0.55717 0.55611 0.43539 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.11369 0.40981 21 9 H 1S 0.00000 0.00000 0.00000 -0.07471 -0.35095 22 10 H 1S 0.00000 0.00000 0.00000 0.30667 0.07359 16 17 18 19 20 V V V V V Eigenvalues -- 0.16409 0.17266 0.18747 0.19458 0.20378 1 1 C 1S 0.18688 -0.38759 -0.26094 -0.14163 0.12475 2 1PX -0.21907 -0.16843 -0.21879 0.44282 0.00800 3 1PY -0.06027 0.07888 0.26007 -0.08300 0.43417 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.25644 0.00860 -0.19163 0.08038 -0.31318 6 1PX -0.19150 0.04122 0.09231 0.02010 -0.28639 7 1PY -0.15085 -0.18026 -0.07178 -0.36348 0.07101 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.04931 0.44912 0.36755 -0.25208 -0.08033 10 4 H 1S -0.32879 0.25672 0.32837 0.19751 0.18965 11 5 C 1S 0.25644 0.00860 0.19163 0.08038 -0.31318 12 1PX -0.19150 -0.04122 0.09231 -0.02010 0.28639 13 1PY 0.15085 -0.18026 0.07178 -0.36348 0.07101 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.42158 0.11532 0.15196 0.18823 0.26135 16 7 C 1S -0.18688 -0.38759 0.26094 -0.14163 0.12475 17 1PX -0.21907 0.16843 -0.21879 -0.44282 -0.00800 18 1PY 0.06027 0.07888 -0.26007 -0.08300 0.43417 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.42158 0.11532 -0.15196 0.18823 0.26135 21 9 H 1S 0.32879 0.25672 -0.32837 0.19751 0.18965 22 10 H 1S -0.04931 0.44912 -0.36755 -0.25208 -0.08033 21 22 V V Eigenvalues -- 0.20880 0.21778 1 1 C 1S -0.14304 0.19656 2 1PX -0.14965 -0.32497 3 1PY -0.38079 0.13168 4 1PZ 0.00000 0.00000 5 2 C 1S 0.04787 -0.11705 6 1PX 0.44148 0.07251 7 1PY -0.15141 0.47534 8 1PZ 0.00000 0.00000 9 3 H 1S 0.19318 0.10599 10 4 H 1S -0.21764 -0.15691 11 5 C 1S -0.04787 0.11705 12 1PX 0.44148 0.07251 13 1PY 0.15141 -0.47534 14 1PZ 0.00000 0.00000 15 6 H 1S -0.08565 -0.24012 16 7 C 1S 0.14304 -0.19656 17 1PX -0.14965 -0.32497 18 1PY 0.38079 -0.13168 19 1PZ 0.00000 0.00000 20 8 H 1S 0.08565 0.24012 21 9 H 1S 0.21764 0.15691 22 10 H 1S -0.19318 -0.10599 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24603 2 1PX 0.03424 0.99742 3 1PY -0.05756 0.02924 0.97236 4 1PZ 0.00000 0.00000 0.00000 1.00235 5 2 C 1S 0.29561 -0.25742 0.43073 0.00000 1.23751 6 1PX 0.22678 -0.04169 0.32546 0.00000 0.01477 7 1PY -0.42442 0.33817 -0.44566 0.00000 0.05481 8 1PZ 0.00000 0.00000 0.00000 0.97092 0.00000 9 3 H 1S 0.55459 0.80671 0.00326 0.00000 -0.04633 10 4 H 1S 0.54962 -0.39967 -0.70256 0.00000 -0.03111 11 5 C 1S -0.01893 0.02665 -0.02052 0.00000 0.24632 12 1PX -0.03682 0.03385 -0.04928 0.00000 0.45349 13 1PY 0.00373 0.01234 0.00200 0.00000 -0.00179 14 1PZ 0.00000 0.00000 0.00000 0.00058 0.00000 15 6 H 1S -0.04318 0.03808 -0.06525 0.00000 0.56916 16 7 C 1S -0.02816 0.01713 0.01546 0.00000 -0.01893 17 1PX -0.01713 0.00667 0.01114 0.00000 -0.02665 18 1PY 0.01546 -0.01114 -0.03320 0.00000 -0.02052 19 1PZ 0.00000 0.00000 0.00000 -0.23939 0.00000 20 8 H 1S 0.03682 -0.02886 0.05086 0.00000 -0.05003 21 9 H 1S 0.00382 -0.01732 0.00377 0.00000 -0.02305 22 10 H 1S 0.01001 -0.00598 -0.01493 0.00000 0.05732 6 7 8 9 10 6 1PX 0.92615 7 1PY 0.02282 0.97756 8 1PZ 0.00000 0.00000 0.99765 9 3 H 1S -0.02059 0.05910 0.00000 0.88551 10 4 H 1S -0.03886 0.06040 0.00000 -0.09469 0.88489 11 5 C 1S -0.45349 -0.00179 0.00000 0.05732 -0.02305 12 1PX -0.68419 -0.00019 0.00000 0.09128 -0.03606 13 1PY 0.00019 0.08511 0.00000 -0.00408 0.00100 14 1PZ 0.00000 0.00000 0.23939 0.00000 0.00000 15 6 H 1S 0.37079 0.69878 0.00000 -0.02658 0.10275 16 7 C 1S 0.03682 0.00373 0.00000 0.01001 0.00382 17 1PX 0.03385 -0.01234 0.00000 0.00598 0.01732 18 1PY 0.04928 0.00200 0.00000 -0.01493 0.00377 19 1PZ 0.00000 0.00000 0.00058 0.00000 0.00000 20 8 H 1S 0.08345 0.00069 0.00000 -0.02746 0.00715 21 9 H 1S 0.03606 0.00100 0.00000 -0.00312 0.05890 22 10 H 1S -0.09128 -0.00408 0.00000 0.00600 -0.00312 11 12 13 14 15 11 5 C 1S 1.23751 12 1PX -0.01477 0.92615 13 1PY 0.05481 -0.02282 0.97756 14 1PZ 0.00000 0.00000 0.00000 0.99765 15 6 H 1S -0.05003 -0.08345 0.00069 0.00000 0.87256 16 7 C 1S 0.29561 -0.22678 -0.42442 0.00000 0.03682 17 1PX 0.25742 -0.04169 -0.33817 0.00000 0.02886 18 1PY 0.43073 -0.32546 -0.44566 0.00000 0.05086 19 1PZ 0.00000 0.00000 0.00000 0.97092 0.00000 20 8 H 1S 0.56916 -0.37079 0.69878 0.00000 -0.01249 21 9 H 1S -0.03111 0.03886 0.06040 0.00000 0.00715 22 10 H 1S -0.04633 0.02059 0.05910 0.00000 -0.02746 16 17 18 19 20 16 7 C 1S 1.24603 17 1PX -0.03424 0.99742 18 1PY -0.05756 -0.02924 0.97236 19 1PZ 0.00000 0.00000 0.00000 1.00235 20 8 H 1S -0.04318 -0.03808 -0.06525 0.00000 0.87256 21 9 H 1S 0.54962 0.39967 -0.70256 0.00000 0.10275 22 10 H 1S 0.55459 -0.80671 0.00326 0.00000 -0.02658 21 22 21 9 H 1S 0.88489 22 10 H 1S -0.09469 0.88551 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24603 2 1PX 0.00000 0.99742 3 1PY 0.00000 0.00000 0.97236 4 1PZ 0.00000 0.00000 0.00000 1.00235 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23751 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92615 7 1PY 0.00000 0.97756 8 1PZ 0.00000 0.00000 0.99765 9 3 H 1S 0.00000 0.00000 0.00000 0.88551 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.88489 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.23751 12 1PX 0.00000 0.92615 13 1PY 0.00000 0.00000 0.97756 14 1PZ 0.00000 0.00000 0.00000 0.99765 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.24603 17 1PX 0.00000 0.99742 18 1PY 0.00000 0.00000 0.97236 19 1PZ 0.00000 0.00000 0.00000 1.00235 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88489 22 10 H 1S 0.00000 0.88551 Gross orbital populations: 1 1 1 C 1S 1.24603 2 1PX 0.99742 3 1PY 0.97236 4 1PZ 1.00235 5 2 C 1S 1.23751 6 1PX 0.92615 7 1PY 0.97756 8 1PZ 0.99765 9 3 H 1S 0.88551 10 4 H 1S 0.88489 11 5 C 1S 1.23751 12 1PX 0.92615 13 1PY 0.97756 14 1PZ 0.99765 15 6 H 1S 0.87256 16 7 C 1S 1.24603 17 1PX 0.99742 18 1PY 0.97236 19 1PZ 1.00235 20 8 H 1S 0.87256 21 9 H 1S 0.88489 22 10 H 1S 0.88551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138881 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885508 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138881 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872564 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.218153 0.000000 0.000000 0.000000 8 H 0.000000 0.872564 0.000000 0.000000 9 H 0.000000 0.000000 0.884894 0.000000 10 H 0.000000 0.000000 0.000000 0.885508 Mulliken atomic charges: 1 1 C -0.218153 2 C -0.138881 3 H 0.114492 4 H 0.115106 5 C -0.138881 6 H 0.127436 7 C -0.218153 8 H 0.127436 9 H 0.115106 10 H 0.114492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 2 C -0.011444 5 C -0.011444 7 C 0.011444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212674968D+01 E-N=-1.119049541664D+02 KE=-1.339283482329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.313877 -1.180614 2 O -1.122393 -0.998694 3 O -0.878591 -0.811147 4 O -0.713446 -0.665144 5 O -0.625943 -0.571943 6 O -0.545264 -0.462481 7 O -0.515849 -0.466505 8 O -0.456950 -0.427985 9 O -0.443435 -0.415200 10 O -0.428443 -0.381106 11 O -0.345505 -0.315600 12 V 0.018747 -0.223012 13 V 0.075377 -0.184688 14 V 0.139197 -0.198757 15 V 0.154227 -0.235891 16 V 0.164090 -0.235734 17 V 0.172660 -0.230689 18 V 0.187469 -0.208008 19 V 0.194581 -0.149439 20 V 0.203783 -0.141535 21 V 0.208797 -0.120258 22 V 0.217778 -0.122885 Total kinetic energy from orbitals=-1.339283482329D+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 -0.022720383 0.045771922 0.000728385 2 6 -0.057775823 -0.038515357 -0.001149275 3 1 0.019021528 -0.005041109 0.000034980 4 1 -0.000412937 -0.020846153 -0.000406764 5 6 0.056264688 -0.040705363 -0.000396040 6 1 0.001918762 0.019782323 0.000396653 7 6 0.024449298 0.044866097 0.001039689 8 1 -0.001162938 0.019841501 0.000376296 9 1 -0.000382349 -0.020846745 -0.000406559 10 1 -0.019199846 -0.004307117 -0.000217365 ------------------------------------------------------------------- Cartesian Forces: Max 0.057775823 RMS 0.024016556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981217 RMS 0.016348078 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.86228117D-02 EMin= 2.36824109D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637616 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R2 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R3 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R4 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R5 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R8 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R9 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 A1 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A2 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A3 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A4 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A5 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A11 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.337910 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482484 -0.554094 -0.014499 2 6 0 0.732152 0.553650 0.001728 3 1 0 2.573304 -0.471923 -0.005299 4 1 0 1.059941 -1.561471 -0.036963 5 6 0 -0.711539 0.581374 -0.007804 6 1 0 1.210904 1.535377 0.024087 7 6 0 -1.503567 -0.496751 -0.034216 8 1 0 -1.152502 1.580763 0.008485 9 1 0 -1.119750 -1.519613 -0.051358 10 1 0 -2.590454 -0.372760 -0.039393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 H 1.093949 2.107532 0.000000 4 H 1.092637 2.140719 1.865043 0.000000 5 C 2.470440 1.443988 3.449585 2.780427 0.000000 6 H 2.107400 1.092470 2.426159 3.101126 2.146375 7 C 2.986667 2.470440 4.077049 2.775826 1.338043 8 H 3.391356 2.146375 4.253861 3.843254 1.092470 9 H 2.775826 2.780427 3.839065 2.180140 2.140719 10 H 4.077049 3.449585 5.164822 3.839065 2.107532 6 7 8 9 10 6 H 0.000000 7 C 3.391356 0.000000 8 H 2.363893 2.107400 0.000000 9 H 3.843254 1.092637 3.101126 0.000000 10 H 4.253861 1.093949 2.426159 1.865043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493334 -0.515463 0.000000 2 6 0 0.721994 0.577879 0.000000 3 1 0 2.582411 -0.412343 0.000000 4 1 0 1.090070 -1.530960 0.000001 5 6 0 -0.721994 0.577879 0.000000 6 1 0 1.181947 1.568805 -0.000001 7 6 0 -1.493334 -0.515463 0.000000 8 1 0 -1.181947 1.568805 0.000001 9 1 0 -1.090070 -1.530960 -0.000002 10 1 0 -2.582411 -0.412343 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044802 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404544 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.493878247485E-01 A.U. after 11 cycles Convg = 0.1566D-08 -V/T = 1.0037 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 -0.001656064 0.007932227 0.000142136 2 6 0.001046597 -0.009534517 -0.000177466 3 1 0.003303661 -0.003471204 -0.000044219 4 1 0.000571683 -0.002811079 -0.000050469 5 6 -0.001409439 -0.009487353 -0.000193589 6 1 0.003816027 0.007748575 0.000176743 7 6 0.001957354 0.007862836 0.000165932 8 1 -0.003517733 0.007889410 0.000128331 9 1 -0.000678468 -0.002787072 -0.000058692 10 1 -0.003433619 -0.003341823 -0.000088708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009534517 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008639015 RMS 0.003002066 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518392D-03 EMin= 2.36824109D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R2 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R3 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R4 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R5 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 A1 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A2 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A3 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A4 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A5 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A11 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.049555 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499324 -0.549087 -0.014285 2 6 0 0.737111 0.549601 0.001685 3 1 0 2.596461 -0.482100 -0.005335 4 1 0 1.086052 -1.564902 -0.036848 5 6 0 -0.716649 0.577519 -0.007913 6 1 0 1.215004 1.546583 0.024333 7 6 0 -1.520203 -0.491101 -0.034223 8 1 0 -1.156171 1.592118 0.008679 9 1 0 -1.145973 -1.522039 -0.051587 10 1 0 -2.613982 -0.382040 -0.039738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.099217 2.126414 0.000000 4 H 1.096897 2.143448 1.858706 0.000000 5 C 2.485925 1.454060 3.478433 2.800096 0.000000 6 H 2.115222 1.105833 2.454558 3.114757 2.161344 7 C 3.020150 2.485925 4.116776 2.818798 1.337289 8 H 3.411296 2.161344 4.287753 3.872520 1.105833 9 H 2.818798 2.800096 3.884511 2.232485 2.143448 10 H 4.116776 3.478433 5.211518 3.884511 2.126414 6 7 8 9 10 6 H 0.000000 7 C 3.411296 0.000000 8 H 2.371664 2.115222 0.000000 9 H 3.872520 1.096897 3.114757 0.000000 10 H 4.287753 1.099217 2.454558 1.858706 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510075 -0.510591 0.000000 2 6 0 -0.727030 0.573466 0.000000 3 1 0 -2.605759 -0.422534 0.000000 4 1 0 -1.116243 -1.534348 -0.000001 5 6 0 0.727030 0.573466 0.000000 6 1 0 -1.185832 1.579631 0.000001 7 6 0 1.510075 -0.510591 0.000000 8 1 0 1.185832 1.579631 -0.000001 9 1 0 1.116243 -1.534348 0.000001 10 1 0 2.605759 -0.422534 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057445 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.488720674670E-01 A.U. after 13 cycles Convg = 0.1785D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649359 0.003967553 0.000065355 2 6 -0.002817397 -0.002158000 -0.000061445 3 1 -0.000956550 -0.001117663 -0.000028327 4 1 0.000378933 -0.000205944 -0.000001342 5 6 0.002733036 -0.002264588 -0.000024861 6 1 -0.000543558 -0.000378638 -0.000011126 7 6 0.001799458 0.003901323 0.000088165 8 1 0.000528720 -0.000399230 -0.000004029 9 1 -0.000386510 -0.000191244 -0.000006398 10 1 0.000913226 -0.001153570 -0.000015994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967553 RMS 0.001502321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005589083 RMS 0.001427872 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84522833D-04 EMin= 2.36824109D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199573 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R2 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R3 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R4 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R5 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R8 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R9 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 A1 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A2 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A3 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A4 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A5 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A11 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.028010 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489768 -0.546052 -0.014293 2 6 0 0.733292 0.552484 0.001714 3 1 0 2.587367 -0.496066 -0.005669 4 1 0 1.071381 -1.560675 -0.036868 5 6 0 -0.712723 0.580253 -0.007833 6 1 0 1.211653 1.551183 0.024399 7 6 0 -1.510538 -0.488435 -0.034104 8 1 0 -1.152648 1.596586 0.008790 9 1 0 -1.131151 -1.518379 -0.051412 10 1 0 -2.605428 -0.396346 -0.039956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333902 0.000000 3 H 1.098771 2.130049 0.000000 4 H 1.097733 2.140382 1.852723 0.000000 5 C 2.473776 1.446313 3.471176 2.787013 0.000000 6 H 2.115949 1.107585 2.466723 3.115621 2.155682 7 C 3.000924 2.473776 4.098011 2.795713 1.333902 8 H 3.402028 2.155682 4.285687 3.862213 1.107585 9 H 2.795713 2.787013 3.856759 2.202985 2.140382 10 H 4.098011 3.471176 5.193866 3.856759 2.130049 6 7 8 9 10 6 H 0.000000 7 C 3.402028 0.000000 8 H 2.364788 2.115949 0.000000 9 H 3.862213 1.097733 3.115621 0.000000 10 H 4.285687 1.098771 2.466723 1.852723 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500462 -0.509627 0.000000 2 6 0 0.723156 0.574389 0.000000 3 1 0 2.596933 -0.438562 0.000000 4 1 0 1.101493 -1.532290 0.000001 5 6 0 -0.723156 0.574389 0.000000 6 1 0 1.182394 1.582280 -0.000001 7 6 0 -1.500462 -0.509627 0.000000 8 1 0 -1.182394 1.582280 0.000001 9 1 0 -1.101493 -1.532290 -0.000001 10 1 0 -2.596933 -0.438562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914520 5.9149182 4.6048840 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546079 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.488204751938E-01 A.U. after 13 cycles Convg = 0.1568D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001821166 -0.001332265 -0.000013109 2 6 0.002478992 0.002765544 0.000070863 3 1 -0.000710975 -0.000118310 -0.000007251 4 1 0.000251078 -0.000083886 0.000000126 5 6 -0.002371710 0.002858695 0.000038860 6 1 -0.000441374 -0.001296353 -0.000028192 7 6 -0.001870640 -0.001261369 -0.000037479 8 1 0.000391613 -0.001312349 -0.000022704 9 1 -0.000254093 -0.000074185 -0.000003215 10 1 0.000705943 -0.000145520 0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858695 RMS 0.001193207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003399587 RMS 0.000886321 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721771D-05 EMin= 2.36824109D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360076 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R2 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R3 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R4 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R5 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R8 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R9 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 A1 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A2 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A3 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A4 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A5 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.011130 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493083 -0.546035 -0.014270 2 6 0 0.734786 0.552618 0.001727 3 1 0 2.589645 -0.494128 -0.005616 4 1 0 1.077241 -1.561540 -0.036844 5 6 0 -0.714211 0.580444 -0.007840 6 1 0 1.212301 1.549697 0.024375 7 6 0 -1.513850 -0.488291 -0.034124 8 1 0 -1.153351 1.595127 0.008756 9 1 0 -1.137040 -1.519018 -0.051466 10 1 0 -2.607630 -0.394321 -0.039932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335031 0.000000 3 H 1.097825 2.129844 0.000000 4 H 1.097581 2.142062 1.851407 0.000000 5 C 2.478132 1.449296 3.474216 2.792533 0.000000 6 H 2.114811 1.105758 2.464792 3.114770 2.156835 7 C 3.007552 2.478132 4.103598 2.804572 1.335031 8 H 3.404220 2.156835 4.286632 3.865510 1.105758 9 H 2.804572 2.792533 3.865318 2.214738 2.142062 10 H 4.103598 3.474216 5.198347 3.865318 2.129844 6 7 8 9 10 6 H 0.000000 7 C 3.404220 0.000000 8 H 2.366140 2.114811 0.000000 9 H 3.865510 1.097581 3.114770 0.000000 10 H 4.286632 1.097825 2.464792 1.851407 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503776 -0.509627 0.000000 2 6 0 -0.724648 0.574470 0.000000 3 1 0 -2.599173 -0.436662 0.000000 4 1 0 -1.107369 -1.533124 0.000000 5 6 0 0.724648 0.574470 0.000000 6 1 0 -1.183070 1.580726 0.000000 7 6 0 1.503776 -0.509627 0.000000 8 1 0 1.183070 1.580726 0.000000 9 1 0 1.107369 -1.533124 0.000000 10 1 0 2.599173 -0.436662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964931 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918083 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487977119008E-01 A.U. after 13 cycles Convg = 0.1662D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001117 0.000013954 0.000000262 2 6 0.000231210 0.000339903 0.000008200 3 1 -0.000073276 -0.000040991 -0.000001305 4 1 0.000023307 -0.000044861 -0.000000707 5 6 -0.000218078 0.000348531 0.000005232 6 1 -0.000118251 -0.000269194 -0.000006040 7 6 0.000001648 0.000013901 0.000000271 8 1 0.000107899 -0.000273537 -0.000004548 9 1 -0.000025001 -0.000043933 -0.000001022 10 1 0.000071659 -0.000043774 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348531 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293926 RMS 0.000089330 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95895000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R2 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R3 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R4 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R5 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R8 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R9 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 A1 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A2 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A3 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A4 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A5 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A11 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492452 -0.545943 -0.014272 2 6 0 0.734882 0.553260 0.001740 3 1 0 2.588930 -0.495088 -0.005639 4 1 0 1.076122 -1.561309 -0.036848 5 6 0 -0.714282 0.581089 -0.007828 6 1 0 1.212591 1.549731 0.024378 7 6 0 -1.513216 -0.488223 -0.034118 8 1 0 -1.153640 1.595172 0.008755 9 1 0 -1.135913 -1.518830 -0.051454 10 1 0 -2.606952 -0.395308 -0.039946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 C 2.477886 1.449464 3.474100 2.792179 0.000000 6 H 2.114632 1.105294 2.465054 3.114634 2.156884 7 C 3.006288 2.477886 4.102251 2.802890 1.335071 8 H 3.403925 2.156884 4.286750 3.864879 1.105294 9 H 2.802890 2.792179 3.863237 2.212491 2.142274 10 H 4.102251 3.474100 5.196953 3.863237 2.129925 6 7 8 9 10 6 H 0.000000 7 C 3.403925 0.000000 8 H 2.366720 2.114632 0.000000 9 H 3.864879 1.097638 3.114634 0.000000 10 H 4.286750 1.097690 2.465054 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000000 2 6 0 0.724732 0.574873 0.000000 3 1 0 2.598476 -0.437876 0.000000 4 1 0 1.106245 -1.533155 0.000000 5 6 0 -0.724732 0.574873 0.000000 6 1 0 1.183360 1.580524 0.000000 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 0.000000 9 1 0 -1.106245 -1.533155 0.000000 10 1 0 -2.598476 -0.437876 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827829 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641101 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RAM1) = 0.487971853446E-01 A.U. after 13 cycles Convg = 0.1530D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046915 -0.000006001 -0.000000442 2 6 0.000031447 0.000024685 0.000000694 3 1 0.000019605 -0.000001727 0.000000103 4 1 0.000007089 -0.000002145 0.000000007 5 6 -0.000030482 0.000025874 0.000000292 6 1 -0.000008374 -0.000014867 -0.000000345 7 6 0.000046652 -0.000007798 0.000000183 8 1 0.000007801 -0.000015177 -0.000000243 9 1 -0.000007166 -0.000001871 -0.000000090 10 1 -0.000019657 -0.000000973 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046915 RMS 0.000017454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030096 RMS 0.000011462 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99381432D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R2 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R3 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R4 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R5 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R8 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R9 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 A1 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A2 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A3 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A4 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A5 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A11 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691202D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1053 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9544 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.6653 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.8193 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(2,5,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,5,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(5,7,9) 123.1366 -DE/DX = 0.0 ! ! A11 A(5,7,10) 121.909 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -180.0 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -180.0 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 0.0 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) 0.0 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) -180.0 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 180.0 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492452 -0.545943 -0.014272 2 6 0 0.734882 0.553260 0.001740 3 1 0 2.588930 -0.495088 -0.005639 4 1 0 1.076122 -1.561309 -0.036848 5 6 0 -0.714282 0.581089 -0.007828 6 1 0 1.212591 1.549731 0.024378 7 6 0 -1.513216 -0.488223 -0.034118 8 1 0 -1.153640 1.595172 0.008755 9 1 0 -1.135913 -1.518830 -0.051454 10 1 0 -2.606952 -0.395308 -0.039946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 C 2.477886 1.449464 3.474100 2.792179 0.000000 6 H 2.114632 1.105294 2.465054 3.114634 2.156884 7 C 3.006288 2.477886 4.102251 2.802890 1.335071 8 H 3.403925 2.156884 4.286750 3.864879 1.105294 9 H 2.802890 2.792179 3.863237 2.212491 2.142274 10 H 4.102251 3.474100 5.196953 3.863237 2.129925 6 7 8 9 10 6 H 0.000000 7 C 3.403925 0.000000 8 H 2.366720 2.114632 0.000000 9 H 3.864879 1.097638 3.114634 0.000000 10 H 4.286750 1.097690 2.465054 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000000 2 6 0 0.724732 0.574873 0.000000 3 1 0 2.598476 -0.437876 0.000000 4 1 0 1.106245 -1.533155 0.000000 5 6 0 -0.724732 0.574873 0.000000 6 1 0 1.183360 1.580524 0.000000 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 0.000000 9 1 0 -1.106245 -1.533155 0.000000 10 1 0 -2.598476 -0.437876 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827829 5.8949108 4.5923254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 1 1 C 1S 0.37551 0.49917 0.40402 -0.25535 0.04108 2 1PX -0.10072 -0.03107 0.08019 -0.13375 0.33814 3 1PY 0.09880 0.10075 -0.10859 0.30356 0.14861 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.52500 0.33943 -0.30536 0.33781 -0.00034 6 1PX -0.05892 0.20127 0.23541 0.16407 0.30862 7 1PY -0.08934 -0.10736 -0.21664 0.11878 0.31315 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.10644 0.18499 0.20783 -0.19430 0.25381 10 4 H 1S 0.12718 0.15161 0.21855 -0.25331 -0.16116 11 5 C 1S 0.52500 -0.33943 -0.30536 -0.33781 -0.00034 12 1PX 0.05892 0.20127 -0.23541 0.16407 -0.30862 13 1PY -0.08934 0.10736 -0.21664 -0.11878 0.31315 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.15653 0.12352 -0.17887 0.26017 0.27962 16 7 C 1S 0.37551 -0.49917 0.40402 0.25535 0.04108 17 1PX 0.10072 -0.03107 -0.08019 -0.13375 -0.33814 18 1PY 0.09880 -0.10075 -0.10859 -0.30356 0.14861 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.15653 -0.12352 -0.17887 -0.26017 0.27962 21 9 H 1S 0.12718 -0.15161 0.21855 0.25331 -0.16116 22 10 H 1S 0.10644 -0.18499 0.20783 0.19430 0.25381 6 7 8 9 10 O O O O O Eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 1 1 C 1S -0.02660 -0.03123 0.03497 0.00000 -0.00186 2 1PX -0.14140 0.47215 0.08936 0.00000 -0.30982 3 1PY 0.42606 0.03957 0.38042 0.00000 -0.11766 4 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 5 2 C 1S 0.01823 -0.03864 -0.07876 0.00000 -0.03874 6 1PX 0.30512 0.02129 0.01433 0.00000 0.38801 7 1PY -0.31055 0.28351 -0.33684 0.00000 0.14890 8 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 9 3 H 1S -0.10515 0.36237 0.12762 0.00000 -0.30674 10 4 H 1S -0.29022 -0.16170 -0.31745 0.00000 0.23623 11 5 C 1S 0.01823 0.03864 0.07876 0.00000 -0.03874 12 1PX -0.30512 0.02129 0.01433 0.00000 -0.38801 13 1PY -0.31055 -0.28351 0.33684 0.00000 0.14890 14 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 15 6 H 1S -0.11232 0.18640 -0.33037 0.00000 0.25699 16 7 C 1S -0.02660 0.03123 -0.03497 0.00000 -0.00186 17 1PX 0.14140 0.47215 0.08936 0.00000 0.30982 18 1PY 0.42606 -0.03957 -0.38042 0.00000 -0.11766 19 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 20 8 H 1S -0.11232 -0.18640 0.33037 0.00000 0.25699 21 9 H 1S -0.29022 0.16170 0.31745 0.00000 0.23623 22 10 H 1S -0.10515 -0.36237 -0.12762 0.00000 -0.30674 11 12 13 14 15 O V V V V Eigenvalues -- -0.34381 0.01707 0.08501 0.14489 0.14520 1 1 C 1S 0.00000 0.00000 0.00000 0.10036 0.03315 2 1PX 0.00000 0.00000 0.00000 0.26559 -0.15711 3 1PY 0.00000 0.00000 0.00000 0.17430 -0.23713 4 1PZ 0.56346 0.56654 -0.42722 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.21640 -0.15608 6 1PX 0.00000 0.00000 0.00000 0.38886 -0.09659 7 1PY 0.00000 0.00000 0.00000 0.11829 -0.28789 8 1PZ 0.42722 -0.42312 0.56346 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.36969 0.14334 10 4 H 1S 0.00000 0.00000 0.00000 0.18137 -0.29916 11 5 C 1S 0.00000 0.00000 0.00000 0.21640 -0.15608 12 1PX 0.00000 0.00000 0.00000 0.38886 0.09659 13 1PY 0.00000 0.00000 0.00000 -0.11829 -0.28789 14 1PZ -0.42722 -0.42312 -0.56346 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 -0.08607 0.43746 16 7 C 1S 0.00000 0.00000 0.00000 -0.10036 0.03315 17 1PX 0.00000 0.00000 0.00000 0.26559 0.15711 18 1PY 0.00000 0.00000 0.00000 -0.17430 -0.23713 19 1PZ -0.56346 0.56654 0.42722 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.08607 0.43746 21 9 H 1S 0.00000 0.00000 0.00000 -0.18137 -0.29916 22 10 H 1S 0.00000 0.00000 0.00000 0.36969 0.14334 16 17 18 19 20 V V V V V Eigenvalues -- 0.15733 0.16931 0.18711 0.18932 0.20812 1 1 C 1S 0.27589 -0.39781 -0.19875 -0.10215 0.15355 2 1PX -0.08620 -0.15133 -0.18113 0.42448 -0.15916 3 1PY -0.05366 0.09471 0.30828 0.09005 0.43322 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.34130 0.04784 -0.27208 -0.00052 -0.32039 6 1PX -0.03881 0.08165 0.06560 -0.03539 -0.29149 7 1PY -0.12464 -0.13659 -0.10885 -0.32557 0.14446 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S -0.14152 0.42786 0.26463 -0.26889 0.00167 10 4 H 1S -0.31621 0.31169 0.33834 0.24856 0.14708 11 5 C 1S 0.34130 0.04784 0.27208 -0.00052 -0.32039 12 1PX -0.03881 -0.08165 0.06560 0.03539 0.29149 13 1PY 0.12464 -0.13659 0.10885 -0.32557 0.14446 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.40004 0.04530 0.24077 0.24482 0.18247 16 7 C 1S -0.27589 -0.39781 0.19875 -0.10215 0.15355 17 1PX -0.08620 0.15133 -0.18113 -0.42448 0.15916 18 1PY 0.05366 0.09471 -0.30828 0.09005 0.43322 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.40004 0.04530 -0.24077 0.24482 0.18247 21 9 H 1S 0.31621 0.31169 -0.33834 0.24856 0.14708 22 10 H 1S 0.14152 0.42786 -0.26463 -0.26889 0.00167 21 22 V V Eigenvalues -- 0.21075 0.21980 1 1 C 1S -0.04883 0.23527 2 1PX -0.27538 -0.25223 3 1PY -0.22894 0.26590 4 1PZ 0.00000 0.00000 5 2 C 1S -0.11757 -0.10865 6 1PX 0.47869 -0.21388 7 1PY 0.12219 0.47352 8 1PZ 0.00000 0.00000 9 3 H 1S 0.23079 0.02088 10 4 H 1S -0.19379 -0.03184 11 5 C 1S 0.11757 0.10865 12 1PX 0.47869 -0.21388 13 1PY -0.12219 -0.47352 14 1PZ 0.00000 0.00000 15 6 H 1S -0.14371 -0.16464 16 7 C 1S 0.04883 -0.23527 17 1PX -0.27538 -0.25223 18 1PY 0.22894 -0.26590 19 1PZ 0.00000 0.00000 20 8 H 1S 0.14371 0.16464 21 9 H 1S 0.19379 0.03184 22 10 H 1S -0.23079 -0.02088 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.03966 0.99334 3 1PY -0.05387 0.03349 0.97519 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 C 1S 0.30994 -0.29813 0.40512 0.00000 1.21546 6 1PX 0.27047 -0.10211 0.35041 0.00000 0.01880 7 1PY -0.40958 0.37300 -0.36056 0.00000 0.05395 8 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 9 3 H 1S 0.54566 0.80882 0.07900 0.00000 -0.04920 10 4 H 1S 0.54205 -0.31495 -0.75069 0.00000 -0.03443 11 5 C 1S -0.01656 0.02591 -0.01591 0.00000 0.26734 12 1PX -0.03683 0.03464 -0.04489 0.00000 0.46837 13 1PY 0.00865 0.00817 0.00618 0.00000 -0.02309 14 1PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 15 6 H 1S -0.04329 0.04111 -0.05706 0.00000 0.54666 16 7 C 1S -0.01987 0.01157 0.00674 0.00000 -0.01656 17 1PX -0.01157 0.00574 0.00228 0.00000 -0.02591 18 1PY 0.00674 -0.00228 -0.01915 0.00000 -0.01591 19 1PZ 0.00000 0.00000 0.00000 -0.27691 0.00000 20 8 H 1S 0.04533 -0.03830 0.05046 0.00000 -0.04786 21 9 H 1S 0.00481 -0.01277 0.00444 0.00000 -0.02298 22 10 H 1S 0.00526 -0.00214 -0.01117 0.00000 0.05840 6 7 8 9 10 6 1PX 0.93175 7 1PY 0.02603 0.98214 8 1PZ 0.00000 0.00000 1.00698 9 3 H 1S -0.03044 0.05746 0.00000 0.88732 10 4 H 1S -0.04343 0.06169 0.00000 -0.09147 0.88802 11 5 C 1S -0.46837 -0.02309 0.00000 0.05840 -0.02298 12 1PX -0.65939 -0.02968 0.00000 0.09003 -0.03272 13 1PY 0.02968 0.10424 0.00000 -0.00977 0.00281 14 1PZ 0.00000 0.00000 0.27691 0.00000 0.00000 15 6 H 1S 0.33438 0.73449 0.00000 -0.03776 0.11323 16 7 C 1S 0.03683 0.00865 0.00000 0.00526 0.00481 17 1PX 0.03464 -0.00817 0.00000 0.00214 0.01277 18 1PY 0.04489 0.00618 0.00000 -0.01117 0.00444 19 1PZ 0.00000 0.00000 -0.00201 0.00000 0.00000 20 8 H 1S 0.06726 0.00741 0.00000 -0.02849 0.00301 21 9 H 1S 0.03272 0.00281 0.00000 -0.00409 0.03174 22 10 H 1S -0.09003 -0.00977 0.00000 0.00903 -0.00409 11 12 13 14 15 11 5 C 1S 1.21546 12 1PX -0.01880 0.93175 13 1PY 0.05395 -0.02603 0.98214 14 1PZ 0.00000 0.00000 0.00000 1.00698 15 6 H 1S -0.04786 -0.06726 0.00741 0.00000 0.88035 16 7 C 1S 0.30994 -0.27047 -0.40958 0.00000 0.04533 17 1PX 0.29813 -0.10211 -0.37300 0.00000 0.03830 18 1PY 0.40512 -0.35041 -0.36056 0.00000 0.05046 19 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 20 8 H 1S 0.54666 -0.33438 0.73449 0.00000 -0.02697 21 9 H 1S -0.03443 0.04343 0.06169 0.00000 0.00301 22 10 H 1S -0.04920 0.03044 0.05746 0.00000 -0.02849 16 17 18 19 20 16 7 C 1S 1.24643 17 1PX -0.03966 0.99334 18 1PY -0.05387 -0.03349 0.97519 19 1PZ 0.00000 0.00000 0.00000 0.99302 20 8 H 1S -0.04329 -0.04111 -0.05706 0.00000 0.88035 21 9 H 1S 0.54205 0.31495 -0.75069 0.00000 0.11323 22 10 H 1S 0.54566 -0.80882 0.07900 0.00000 -0.03776 21 22 21 9 H 1S 0.88802 22 10 H 1S -0.09147 0.88732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99334 3 1PY 0.00000 0.00000 0.97519 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21546 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.93175 7 1PY 0.00000 0.98214 8 1PZ 0.00000 0.00000 1.00698 9 3 H 1S 0.00000 0.00000 0.00000 0.88732 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.88802 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.21546 12 1PX 0.00000 0.93175 13 1PY 0.00000 0.00000 0.98214 14 1PZ 0.00000 0.00000 0.00000 1.00698 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.88035 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.24643 17 1PX 0.00000 0.99334 18 1PY 0.00000 0.00000 0.97519 19 1PZ 0.00000 0.00000 0.00000 0.99302 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.88035 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88802 22 10 H 1S 0.00000 0.88732 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.99334 3 1PY 0.97519 4 1PZ 0.99302 5 2 C 1S 1.21546 6 1PX 0.93175 7 1PY 0.98214 8 1PZ 1.00698 9 3 H 1S 0.88732 10 4 H 1S 0.88802 11 5 C 1S 1.21546 12 1PX 0.93175 13 1PY 0.98214 14 1PZ 1.00698 15 6 H 1S 0.88035 16 7 C 1S 1.24643 17 1PX 0.99334 18 1PY 0.97519 19 1PZ 0.99302 20 8 H 1S 0.88035 21 9 H 1S 0.88802 22 10 H 1S 0.88732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888025 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880349 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 0.000000 0.000000 9 H 0.000000 0.000000 0.888025 0.000000 10 H 0.000000 0.000000 0.000000 0.887322 Mulliken atomic charges: 1 1 C -0.207979 2 C -0.136325 3 H 0.112678 4 H 0.111975 5 C -0.136325 6 H 0.119651 7 C -0.207979 8 H 0.119651 9 H 0.111975 10 H 0.112678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C -0.016674 5 C -0.016674 7 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736411013D+01 E-N=-1.117213006428D+02 KE=-1.339903652390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.327327 -1.188682 2 O -1.125315 -0.999209 3 O -0.888339 -0.812389 4 O -0.701042 -0.652023 5 O -0.619669 -0.565043 6 O -0.551377 -0.461783 7 O -0.513936 -0.470605 8 O -0.448312 -0.427464 9 O -0.441706 -0.389807 10 O -0.437563 -0.417726 11 O -0.343813 -0.314789 12 V 0.017073 -0.222752 13 V 0.085015 -0.177427 14 V 0.144893 -0.199064 15 V 0.145203 -0.242017 16 V 0.157331 -0.254332 17 V 0.169315 -0.236457 18 V 0.187110 -0.203057 19 V 0.189318 -0.173216 20 V 0.208119 -0.116786 21 V 0.210747 -0.128915 22 V 0.219800 -0.091766 Total kinetic energy from orbitals=-1.339903652390D+01 1|1|UNPC-CHWS-282|FOpt|RAM1|ZDO|C4H6|SP4109|12-Dec-2011|0||# opt am1 g eom=connectivity pop=full||Title Card Required||0,1|C,1.4924520709,-0. 5459430952,-0.014272288|C,0.7348823961,0.5532598824,0.0017403129|H,2.5 889297389,-0.4950877528,-0.0056392972|H,1.0761218702,-1.5613092748,-0. 0368482577|C,-0.7142823946,0.5810892231,-0.0078281197|H,1.2125914353,1 .5497314043,0.0243783152|C,-1.5132162983,-0.4882231103,-0.0341179015|H ,-1.1536402998,1.5951718311,0.0087548403|H,-1.135912845,-1.5188300004, -0.0514537436|H,-2.6069515502,-0.395307555,-0.039946203||Version=IA32W -G09RevB.01|State=1-A|HF=0.0487972|RMSD=1.530e-009|RMSF=1.745e-005|Dip ole=-0.0003107,-0.0162904,-0.0003177|PG=C01 [X(C4H6)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 16:59:37 2011.