Entering Link 1 = C:\G09W\l1.exe PID= 3480. 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 13-Dec-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \herrow\DA_TS_AM1_sp4109.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.80676 -2.81145 -1.60765 C -2.48084 -2.81145 -1.60765 H -4.40035 -3.73548 -1.60765 H -4.40038 -1.88743 -1.60763 H -1.88726 -1.88741 -1.60763 H -1.88723 -3.73546 -1.60768 C -1.77305 -1.84397 0. C -2.55146 -0.75931 0. H -0.67772 -1.77206 0. H -2.16995 -2.86734 0. C -4.00093 -0.75931 0. H -2.09283 0.24634 0. C -4.77934 -1.84397 0. H -4.45955 0.24634 0. H -4.38244 -2.86734 0. H -5.87467 -1.77206 0. The following ModRedundant input section has been read: B 2 7 2.2000 F B 1 13 2.2000 F Iteration 1 RMS(Cart)= 0.01292880 RMS(Int)= 0.02927931 Iteration 2 RMS(Cart)= 0.00498627 RMS(Int)= 0.02774744 Iteration 3 RMS(Cart)= 0.00228004 RMS(Int)= 0.02741939 Iteration 4 RMS(Cart)= 0.00104891 RMS(Int)= 0.02735234 Iteration 5 RMS(Cart)= 0.00048362 RMS(Int)= 0.02733950 Iteration 6 RMS(Cart)= 0.00022321 RMS(Int)= 0.02733744 Iteration 7 RMS(Cart)= 0.00007596 RMS(Int)= 0.02733729 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.02733729 Iteration 9 RMS(Cart)= 0.00000009 RMS(Int)= 0.02733729 Iteration 1 RMS(Cart)= 0.01125701 RMS(Int)= 0.01479923 Iteration 2 RMS(Cart)= 0.00610974 RMS(Int)= 0.01652048 Iteration 3 RMS(Cart)= 0.00329790 RMS(Int)= 0.01863865 Iteration 4 RMS(Cart)= 0.00177509 RMS(Int)= 0.02001776 Iteration 5 RMS(Cart)= 0.00095413 RMS(Int)= 0.02081384 Iteration 6 RMS(Cart)= 0.00051257 RMS(Int)= 0.02125558 Iteration 7 RMS(Cart)= 0.00027533 RMS(Int)= 0.02149672 Iteration 8 RMS(Cart)= 0.00014792 RMS(Int)= 0.02162737 Iteration 9 RMS(Cart)= 0.00007950 RMS(Int)= 0.02169789 Iteration 10 RMS(Cart)= 0.00004275 RMS(Int)= 0.02173589 Iteration 11 RMS(Cart)= 0.00002300 RMS(Int)= 0.02175635 Iteration 12 RMS(Cart)= 0.00001239 RMS(Int)= 0.02176736 Iteration 13 RMS(Cart)= 0.00000668 RMS(Int)= 0.02177329 Iteration 14 RMS(Cart)= 0.00000360 RMS(Int)= 0.02177648 Iteration 15 RMS(Cart)= 0.00000194 RMS(Int)= 0.02177819 Iteration 16 RMS(Cart)= 0.00000105 RMS(Int)= 0.02177912 Iteration 17 RMS(Cart)= 0.00000057 RMS(Int)= 0.02177961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3068 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.1315 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 Frozen ! ! R5 R(1,15) 1.7501 estimate D2E/DX2 ! ! R6 R(2,5) 1.1543 estimate D2E/DX2 ! ! R7 R(2,6) 1.0983 estimate D2E/DX2 ! ! R8 R(2,7) 2.2 Frozen ! ! R9 R(2,10) 1.7141 estimate D2E/DX2 ! ! R10 R(4,11) 2.0401 estimate D2E/DX2 ! ! R11 R(4,13) 1.6832 estimate D2E/DX2 ! ! R12 R(5,7) 1.6951 estimate D2E/DX2 ! ! R13 R(5,8) 2.1077 estimate D2E/DX2 ! ! R14 R(7,8) 1.3197 estimate D2E/DX2 ! ! R15 R(7,9) 1.0977 estimate D2E/DX2 ! ! R16 R(7,10) 1.1491 estimate D2E/DX2 ! ! R17 R(8,11) 1.4689 estimate D2E/DX2 ! ! R18 R(8,12) 1.1053 estimate D2E/DX2 ! ! R19 R(11,13) 1.3366 estimate D2E/DX2 ! ! R20 R(11,14) 1.1053 estimate D2E/DX2 ! ! R21 R(13,15) 1.1325 estimate D2E/DX2 ! ! R22 R(13,16) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.3537 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9694 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.7515 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.671 estimate D2E/DX2 ! ! A5 A(3,1,15) 78.4651 estimate D2E/DX2 ! ! A6 A(4,1,15) 78.7371 estimate D2E/DX2 ! ! A7 A(1,2,5) 121.2905 estimate D2E/DX2 ! ! A8 A(1,2,6) 123.6703 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.3632 estimate D2E/DX2 ! ! A10 A(1,2,10) 102.5078 estimate D2E/DX2 ! ! A11 A(5,2,6) 114.9516 estimate D2E/DX2 ! ! A12 A(5,2,10) 79.8535 estimate D2E/DX2 ! ! A13 A(6,2,7) 102.9051 estimate D2E/DX2 ! ! A14 A(6,2,10) 83.7584 estimate D2E/DX2 ! ! A15 A(1,4,11) 113.1291 estimate D2E/DX2 ! ! A16 A(1,4,13) 100.9921 estimate D2E/DX2 ! ! A17 A(2,5,8) 110.1636 estimate D2E/DX2 ! ! A18 A(2,7,8) 98.6234 estimate D2E/DX2 ! ! A19 A(2,7,9) 113.7088 estimate D2E/DX2 ! ! A20 A(5,7,9) 96.6923 estimate D2E/DX2 ! ! A21 A(5,7,10) 80.84 estimate D2E/DX2 ! ! A22 A(8,7,9) 123.3034 estimate D2E/DX2 ! ! A23 A(8,7,10) 121.1773 estimate D2E/DX2 ! ! A24 A(9,7,10) 115.3078 estimate D2E/DX2 ! ! A25 A(5,8,11) 106.2116 estimate D2E/DX2 ! ! A26 A(5,8,12) 112.3688 estimate D2E/DX2 ! ! A27 A(7,8,11) 127.6828 estimate D2E/DX2 ! ! A28 A(7,8,12) 117.8848 estimate D2E/DX2 ! ! A29 A(11,8,12) 114.4298 estimate D2E/DX2 ! ! A30 A(4,11,8) 102.6964 estimate D2E/DX2 ! ! A31 A(4,11,14) 115.3542 estimate D2E/DX2 ! ! A32 A(8,11,13) 127.8093 estimate D2E/DX2 ! ! A33 A(8,11,14) 113.5625 estimate D2E/DX2 ! ! A34 A(13,11,14) 118.624 estimate D2E/DX2 ! ! A35 A(4,13,15) 81.7601 estimate D2E/DX2 ! ! A36 A(4,13,16) 103.5349 estimate D2E/DX2 ! ! A37 A(11,13,15) 122.3273 estimate D2E/DX2 ! ! A38 A(11,13,16) 122.2022 estimate D2E/DX2 ! ! A39 A(15,13,16) 115.4593 estimate D2E/DX2 ! ! A40 A(1,15,13) 97.1691 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -176.6106 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.188 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -122.4305 estimate D2E/DX2 ! ! D4 D(3,1,2,10) -90.9884 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 2.4538 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 178.8763 estimate D2E/DX2 ! ! D7 D(4,1,2,7) 56.6339 estimate D2E/DX2 ! ! D8 D(4,1,2,10) 88.076 estimate D2E/DX2 ! ! D9 D(15,1,2,5) -86.9891 estimate D2E/DX2 ! ! D10 D(15,1,2,6) 89.4334 estimate D2E/DX2 ! ! D11 D(15,1,2,7) -32.8091 estimate D2E/DX2 ! ! D12 D(15,1,2,10) -1.367 estimate D2E/DX2 ! ! D13 D(2,1,4,11) -59.5491 estimate D2E/DX2 ! ! D14 D(2,1,4,13) -100.3355 estimate D2E/DX2 ! ! D15 D(3,1,4,11) 119.5909 estimate D2E/DX2 ! ! D16 D(3,1,4,13) 78.8045 estimate D2E/DX2 ! ! D17 D(15,1,4,11) 48.0028 estimate D2E/DX2 ! ! D18 D(15,1,4,13) 7.2165 estimate D2E/DX2 ! ! D19 D(2,1,15,13) 109.4782 estimate D2E/DX2 ! ! D20 D(3,1,15,13) -129.0055 estimate D2E/DX2 ! ! D21 D(4,1,15,13) -10.6449 estimate D2E/DX2 ! ! D22 D(1,2,5,8) 52.3644 estimate D2E/DX2 ! ! D23 D(6,2,5,8) -124.3521 estimate D2E/DX2 ! ! D24 D(10,2,5,8) -46.1867 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -43.3173 estimate D2E/DX2 ! ! D26 D(1,2,7,9) -175.6272 estimate D2E/DX2 ! ! D27 D(6,2,7,8) -177.0851 estimate D2E/DX2 ! ! D28 D(6,2,7,9) 50.605 estimate D2E/DX2 ! ! D29 D(1,4,11,8) 47.8093 estimate D2E/DX2 ! ! D30 D(1,4,11,14) 171.8791 estimate D2E/DX2 ! ! D31 D(1,4,13,15) -11.0906 estimate D2E/DX2 ! ! D32 D(1,4,13,16) -125.4149 estimate D2E/DX2 ! ! D33 D(2,5,8,11) -45.7056 estimate D2E/DX2 ! ! D34 D(2,5,8,12) -171.537 estimate D2E/DX2 ! ! D35 D(2,7,8,11) 53.0232 estimate D2E/DX2 ! ! D36 D(2,7,8,12) -127.605 estimate D2E/DX2 ! ! D37 D(9,7,8,11) 178.9129 estimate D2E/DX2 ! ! D38 D(9,7,8,12) -1.7153 estimate D2E/DX2 ! ! D39 D(10,7,8,11) 4.4483 estimate D2E/DX2 ! ! D40 D(10,7,8,12) -176.1799 estimate D2E/DX2 ! ! D41 D(5,8,11,4) 0.251 estimate D2E/DX2 ! ! D42 D(5,8,11,13) 55.7585 estimate D2E/DX2 ! ! D43 D(5,8,11,14) -124.9976 estimate D2E/DX2 ! ! D44 D(7,8,11,4) -55.7919 estimate D2E/DX2 ! ! D45 D(7,8,11,13) -0.2843 estimate D2E/DX2 ! ! D46 D(7,8,11,14) 178.9596 estimate D2E/DX2 ! ! D47 D(12,8,11,4) 124.818 estimate D2E/DX2 ! ! D48 D(12,8,11,13) -179.6745 estimate D2E/DX2 ! ! D49 D(12,8,11,14) -0.4306 estimate D2E/DX2 ! ! D50 D(8,11,13,15) -2.0065 estimate D2E/DX2 ! ! D51 D(8,11,13,16) 179.2655 estimate D2E/DX2 ! ! D52 D(14,11,13,15) 178.783 estimate D2E/DX2 ! ! D53 D(14,11,13,16) 0.0551 estimate D2E/DX2 ! ! D54 D(4,13,15,1) 7.0684 estimate D2E/DX2 ! ! D55 D(11,13,15,1) -70.6135 estimate D2E/DX2 ! ! D56 D(16,13,15,1) 108.1943 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818646 -2.871020 -1.648150 2 6 0 -2.511965 -2.878084 -1.667620 3 1 0 -4.427400 -3.785127 -1.640996 4 1 0 -4.412224 -1.908050 -1.621624 5 1 0 -1.906303 -1.896790 -1.616263 6 1 0 -1.908070 -3.795390 -1.675528 7 6 0 -1.714597 -1.779802 0.063845 8 6 0 -2.530653 -0.743160 0.033512 9 1 0 -0.620891 -1.686162 0.061590 10 1 0 -2.115714 -2.854720 -0.000094 11 6 0 -3.999311 -0.756897 0.011234 12 1 0 -2.082908 0.267389 0.033715 13 6 0 -4.808887 -1.820422 0.011868 14 1 0 -4.450572 0.252069 0.005371 15 1 0 -4.414334 -2.881899 -0.002636 16 1 0 -5.902282 -1.723296 0.005878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306846 0.000000 3 H 1.098282 2.119510 0.000000 4 H 1.131525 2.134026 1.877238 0.000000 5 H 2.146438 1.154297 3.149976 2.505952 0.000000 6 H 2.122619 1.098272 2.519587 3.136199 1.899525 7 C 2.923817 2.199998 3.779829 3.183464 1.695051 8 C 3.002449 2.729854 3.956663 2.763467 2.107708 9 H 3.814805 2.826129 4.668400 4.154113 2.124109 10 H 2.369881 1.714119 2.983640 2.966396 1.890366 11 C 2.693643 3.087100 3.476104 2.040068 2.885964 12 H 3.961196 3.601754 4.972342 3.591434 2.727139 13 C 2.199998 3.035651 2.595680 1.683245 3.328908 14 H 3.589867 4.044126 4.360047 2.704570 3.704132 15 H 1.750051 2.528081 1.870886 1.889314 3.140772 16 H 2.897347 3.953275 3.023015 2.214311 4.316166 6 7 8 9 10 6 H 0.000000 7 C 2.669353 0.000000 8 C 3.553102 1.319657 0.000000 9 H 3.020472 1.097710 2.130078 0.000000 10 H 1.932629 1.149100 2.152205 1.898375 0.000000 11 C 4.055971 2.503802 1.468892 3.504254 2.819385 12 H 4.411151 2.080277 1.105299 2.440212 3.122465 13 C 3.893911 3.094993 2.520180 4.190442 2.884978 14 H 5.066721 3.408442 2.162721 4.292593 3.886352 15 H 3.148713 2.916782 2.850221 3.977954 2.298782 16 H 4.803585 4.188468 3.511313 5.281816 3.951994 11 12 13 14 15 11 C 0.000000 12 H 2.173079 0.000000 13 C 1.336599 3.433714 0.000000 14 H 1.105298 2.367884 2.103247 0.000000 15 H 2.165195 3.918531 1.132526 3.134187 0.000000 16 H 2.134304 4.307114 1.097718 2.451435 1.885848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636994 -1.450420 -0.265743 2 6 0 1.565044 -0.530348 -0.271836 3 1 0 0.728266 -2.396520 0.284519 4 1 0 -0.339120 -1.320484 -0.823117 5 1 0 1.408207 0.475785 -0.815435 6 1 0 2.514375 -0.619442 0.273171 7 6 0 0.754848 1.379073 0.461433 8 6 0 -0.394753 1.368075 -0.186479 9 1 0 1.468876 2.211105 0.408013 10 1 0 1.113775 0.460886 1.051802 11 6 0 -1.406539 0.303326 -0.202041 12 1 0 -0.656970 2.256696 -0.789207 13 6 0 -1.368047 -0.872906 0.431594 14 1 0 -2.295236 0.547186 -0.812314 15 1 0 -0.480422 -1.195287 1.056742 16 1 0 -2.187032 -1.600720 0.364260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2719463 3.9992044 2.3030096 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1555791736 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.201346483794 A.U. after 14 cycles Convg = 0.3414D-08 -V/T = 1.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.39913 -1.18385 -1.16507 -0.87646 -0.81637 Alpha occ. eigenvalues -- -0.67030 -0.62322 -0.58921 -0.56264 -0.52055 Alpha occ. eigenvalues -- -0.51337 -0.45073 -0.44905 -0.43563 -0.41564 Alpha occ. eigenvalues -- -0.34046 -0.31839 Alpha virt. eigenvalues -- 0.02053 0.05532 0.09193 0.14001 0.14143 Alpha virt. eigenvalues -- 0.14311 0.14829 0.16162 0.16277 0.18375 Alpha virt. eigenvalues -- 0.18489 0.18927 0.20299 0.20753 0.21003 Alpha virt. eigenvalues -- 0.21971 0.22057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.266555 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256637 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894633 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854365 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893002 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201280 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167595 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884076 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.197219 0.000000 0.000000 0.000000 14 H 0.000000 0.882993 0.000000 0.000000 15 H 0.000000 0.000000 0.862803 0.000000 16 H 0.000000 0.000000 0.000000 0.881950 Mulliken atomic charges: 1 1 C -0.266555 2 C -0.256637 3 H 0.105367 4 H 0.149536 5 H 0.145635 6 H 0.106998 7 C -0.201280 8 C -0.167595 9 H 0.118519 10 H 0.140324 11 C -0.165272 12 H 0.115924 13 C -0.197219 14 H 0.117007 15 H 0.137197 16 H 0.118050 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011652 2 C -0.004004 7 C 0.057563 8 C -0.051671 11 C -0.048265 13 C 0.058028 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0738 Y= -0.0658 Z= 0.2443 Tot= 0.2636 N-N= 1.431555791736D+02 E-N=-2.418371921926D+02 KE=-2.141117744792D+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 -0.028995855 -0.014692158 -0.056264295 2 6 0.037406168 -0.004407994 -0.049338952 3 1 -0.000730325 -0.004037861 -0.006833287 4 1 0.007703985 -0.016153597 -0.046249810 5 1 -0.009751375 -0.025716632 -0.046156815 6 1 0.001208930 -0.002013509 -0.005145475 7 6 0.018159724 -0.025011233 0.042095536 8 6 -0.038945962 0.036629291 0.018564248 9 1 0.000439570 -0.000339138 0.003180958 10 1 0.016213389 0.017262918 0.040384380 11 6 0.024704567 0.022319515 0.021925308 12 1 -0.003109872 0.002624312 0.000284232 13 6 -0.011354885 0.001543073 0.048063014 14 1 0.001084501 0.000787536 -0.000051330 15 1 -0.013865659 0.011790333 0.035234504 16 1 -0.000166902 -0.000584858 0.000307783 ------------------------------------------------------------------- Cartesian Forces: Max 0.056264295 RMS 0.023836215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038995778 RMS 0.009554075 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01988 0.02372 0.02663 0.03024 0.03220 Eigenvalues --- 0.03501 0.03753 0.04186 0.04395 0.04644 Eigenvalues --- 0.04930 0.05076 0.07215 0.07788 0.08213 Eigenvalues --- 0.08871 0.10169 0.10541 0.10968 0.11730 Eigenvalues --- 0.12187 0.12494 0.12762 0.13081 0.16344 Eigenvalues --- 0.17193 0.23379 0.24450 0.25590 0.26025 Eigenvalues --- 0.33103 0.33103 0.33111 0.33873 0.33874 Eigenvalues --- 0.33936 0.33937 0.45011 0.53026 0.60759 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23680494D-02 EMin= 1.98798593D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.02223169 RMS(Int)= 0.00056341 Iteration 2 RMS(Cart)= 0.00044226 RMS(Int)= 0.00031845 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031845 Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00004674 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00005898 Iteration 4 RMS(Cart)= 0.00000567 RMS(Int)= 0.00006347 Iteration 5 RMS(Cart)= 0.00000312 RMS(Int)= 0.00006612 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00006762 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00006845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46958 0.03900 0.00000 0.04184 0.04196 2.51154 R2 2.07545 0.00372 0.00000 0.00595 0.00595 2.08140 R3 2.13827 -0.00430 0.00000 -0.03451 -0.03477 2.10350 R4 4.15739 0.02322 0.00000 0.00000 0.00001 4.15740 R5 3.30712 0.03474 0.00000 0.08689 0.08631 3.39343 R6 2.18130 -0.01216 0.00000 -0.04983 -0.05009 2.13121 R7 2.07543 0.00238 0.00000 0.00381 0.00381 2.07925 R8 4.15739 0.02059 0.00000 0.00000 0.00001 4.15740 R9 3.23922 0.03787 0.00000 0.13107 0.13004 3.36926 R10 3.85517 0.02746 0.00000 0.11647 0.11614 3.97130 R11 3.18087 0.02850 0.00000 0.07452 0.07481 3.25568 R12 3.20318 0.02647 0.00000 0.08796 0.08793 3.29111 R13 3.98299 0.03089 0.00000 0.11951 0.11914 4.10214 R14 2.49379 0.02755 0.00000 0.03114 0.03118 2.52497 R15 2.07437 0.00040 0.00000 0.00064 0.00064 2.07501 R16 2.17148 -0.01374 0.00000 -0.04304 -0.04279 2.12870 R17 2.77580 -0.01749 0.00000 -0.03988 -0.03999 2.73581 R18 2.08871 0.00114 0.00000 0.00186 0.00186 2.09057 R19 2.52581 0.00926 0.00000 0.00881 0.00870 2.53450 R20 2.08871 0.00028 0.00000 0.00045 0.00045 2.08916 R21 2.14016 -0.00573 0.00000 -0.03652 -0.03685 2.10332 R22 2.07439 0.00011 0.00000 0.00018 0.00018 2.07457 A1 2.15293 0.00174 0.00000 0.00008 0.00025 2.15317 A2 2.12877 -0.00445 0.00000 -0.00556 -0.00548 2.12328 A3 1.93298 -0.00519 0.00000 -0.03176 -0.03163 1.90135 A4 2.00139 0.00270 0.00000 0.00569 0.00534 2.00673 A5 1.36947 0.00610 0.00000 0.02220 0.02204 1.39151 A6 1.37422 -0.00096 0.00000 0.02453 0.02466 1.39889 A7 2.11692 -0.00807 0.00000 0.00157 0.00108 2.11800 A8 2.15845 0.00399 0.00000 0.00064 0.00057 2.15902 A9 1.92620 -0.00402 0.00000 -0.00475 -0.00497 1.92123 A10 1.78910 0.00071 0.00000 -0.00490 -0.00457 1.78453 A11 2.00628 0.00411 0.00000 -0.00020 -0.00030 2.00599 A12 1.39371 -0.00300 0.00000 0.02954 0.02938 1.42308 A13 1.79603 -0.00017 0.00000 0.00284 0.00276 1.79880 A14 1.46186 0.00318 0.00000 0.00971 0.00976 1.47162 A15 1.97447 0.00283 0.00000 -0.01405 -0.01419 1.96028 A16 1.76264 0.00091 0.00000 -0.02586 -0.02610 1.73654 A17 1.92272 0.00602 0.00000 -0.01664 -0.01693 1.90579 A18 1.72130 -0.00264 0.00000 0.01522 0.01499 1.73629 A19 1.98459 -0.00125 0.00000 -0.00231 -0.00229 1.98230 A20 1.68760 0.00476 0.00000 0.00390 0.00416 1.69175 A21 1.41092 0.00216 0.00000 0.04654 0.04669 1.45762 A22 2.15205 0.00064 0.00000 -0.01089 -0.01137 2.14068 A23 2.11494 0.00289 0.00000 0.02754 0.02673 2.14167 A24 2.01250 -0.00322 0.00000 -0.01084 -0.01183 2.00067 A25 1.85374 0.00096 0.00000 -0.00458 -0.00460 1.84914 A26 1.96120 0.00262 0.00000 0.00390 0.00375 1.96496 A27 2.22848 0.00309 0.00000 -0.01354 -0.01380 2.21469 A28 2.05748 0.00178 0.00000 0.01899 0.01911 2.07659 A29 1.99718 -0.00489 0.00000 -0.00539 -0.00527 1.99191 A30 1.79239 0.00169 0.00000 -0.00316 -0.00300 1.78939 A31 2.01331 -0.00127 0.00000 -0.00452 -0.00475 2.00856 A32 2.23069 0.00160 0.00000 -0.01980 -0.02020 2.21049 A33 1.98204 -0.00292 0.00000 0.00301 0.00313 1.98517 A34 2.07038 0.00129 0.00000 0.01691 0.01714 2.08752 A35 1.42698 0.00223 0.00000 0.03221 0.03220 1.45918 A36 1.80702 -0.00099 0.00000 -0.01101 -0.01094 1.79608 A37 2.13501 0.00455 0.00000 0.03092 0.03062 2.16564 A38 2.13283 -0.00249 0.00000 -0.01392 -0.01451 2.11832 A39 2.01514 -0.00205 0.00000 -0.01609 -0.01628 1.99887 A40 1.69592 -0.00185 0.00000 -0.03095 -0.03079 1.66513 D1 -3.08244 -0.00023 0.00000 -0.03533 -0.03558 -3.11801 D2 -0.00328 0.00050 0.00000 0.00574 0.00571 0.00243 D3 -2.13682 0.00142 0.00000 0.00584 0.00622 -2.13059 D4 -1.58805 -0.00478 0.00000 -0.00301 -0.00330 -1.59135 D5 0.04283 -0.00141 0.00000 -0.01973 -0.01991 0.02291 D6 3.12198 -0.00068 0.00000 0.02134 0.02138 -3.13983 D7 0.98845 0.00025 0.00000 0.02145 0.02189 1.01033 D8 1.53722 -0.00596 0.00000 0.01260 0.01237 1.54958 D9 -1.51825 0.00466 0.00000 -0.02828 -0.02873 -1.54698 D10 1.56091 0.00539 0.00000 0.01279 0.01256 1.57347 D11 -0.57263 0.00632 0.00000 0.01290 0.01307 -0.55955 D12 -0.02386 0.00011 0.00000 0.00405 0.00355 -0.02031 D13 -1.03933 0.00159 0.00000 -0.01116 -0.01094 -1.05027 D14 -1.75119 0.00502 0.00000 0.01996 0.01963 -1.73155 D15 2.08725 0.00051 0.00000 0.00314 0.00346 2.09071 D16 1.37540 0.00394 0.00000 0.03426 0.03403 1.40943 D17 0.83781 -0.00504 0.00000 -0.03403 -0.03353 0.80427 D18 0.12595 -0.00162 0.00000 -0.00291 -0.00296 0.12299 D19 1.91076 -0.00473 0.00000 -0.00122 -0.00149 1.90927 D20 -2.25157 -0.00089 0.00000 0.00618 0.00561 -2.24597 D21 -0.18579 0.00029 0.00000 -0.00351 -0.00346 -0.18925 D22 0.91393 -0.00001 0.00000 0.03516 0.03506 0.94899 D23 -2.17035 -0.00072 0.00000 -0.00256 -0.00284 -2.17320 D24 -0.80611 0.00020 0.00000 0.02370 0.02316 -0.78295 D25 -0.75603 0.00095 0.00000 -0.00879 -0.00944 -0.76547 D26 -3.06527 0.00285 0.00000 -0.00494 -0.00483 -3.07010 D27 -3.09072 -0.00125 0.00000 -0.00849 -0.00883 -3.09955 D28 0.88322 0.00064 0.00000 -0.00463 -0.00422 0.87900 D29 0.83443 0.00409 0.00000 0.01774 0.01757 0.85200 D30 2.99986 0.00090 0.00000 0.01655 0.01654 3.01640 D31 -0.19357 0.00002 0.00000 -0.00404 -0.00394 -0.19751 D32 -2.18890 0.00164 0.00000 0.00557 0.00596 -2.18295 D33 -0.79771 -0.00360 0.00000 -0.01679 -0.01666 -0.81437 D34 -2.99388 0.00017 0.00000 -0.00924 -0.00915 -3.00304 D35 0.92543 0.00673 0.00000 0.01350 0.01409 0.93952 D36 -2.22713 0.00495 0.00000 0.01997 0.02062 -2.20650 D37 3.12262 0.00300 0.00000 0.01714 0.01712 3.13973 D38 -0.02994 0.00122 0.00000 0.02360 0.02365 -0.00628 D39 0.07764 -0.00084 0.00000 -0.05816 -0.05910 0.01854 D40 -3.07492 -0.00261 0.00000 -0.05170 -0.05256 -3.12748 D41 0.00438 -0.00220 0.00000 -0.00454 -0.00456 -0.00018 D42 0.97317 0.00217 0.00000 -0.00945 -0.00928 0.96389 D43 -2.18162 -0.00010 0.00000 0.00149 0.00158 -2.18004 D44 -0.97375 -0.00306 0.00000 -0.00016 -0.00026 -0.97401 D45 -0.00496 0.00132 0.00000 -0.00507 -0.00498 -0.00994 D46 3.12343 -0.00095 0.00000 0.00587 0.00587 3.12931 D47 2.17848 -0.00137 0.00000 -0.00657 -0.00666 2.17182 D48 -3.13591 0.00301 0.00000 -0.01148 -0.01138 3.13589 D49 -0.00752 0.00074 0.00000 -0.00054 -0.00053 -0.00805 D50 -0.03502 -0.00201 0.00000 0.04205 0.04245 0.00743 D51 3.12877 -0.00263 0.00000 -0.00990 -0.01003 3.11875 D52 3.12035 0.00039 0.00000 0.03073 0.03113 -3.13170 D53 0.00096 -0.00023 0.00000 -0.02121 -0.02134 -0.02038 D54 0.12337 -0.00161 0.00000 -0.00256 -0.00257 0.12080 D55 -1.23244 -0.00215 0.00000 -0.04785 -0.04876 -1.28120 D56 1.88835 -0.00158 0.00000 0.00081 0.00046 1.88881 Item Value Threshold Converged? Maximum Force 0.042160 0.000450 NO RMS Force 0.008631 0.000300 NO Maximum Displacement 0.111583 0.001800 NO RMS Displacement 0.022346 0.001200 NO Predicted change in Energy=-2.029527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.833256 -2.872488 -1.671014 2 6 0 -2.504255 -2.879221 -1.680388 3 1 0 -4.443702 -3.789275 -1.668211 4 1 0 -4.412593 -1.922026 -1.664750 5 1 0 -1.912437 -1.919399 -1.660282 6 1 0 -1.898408 -3.797656 -1.688381 7 6 0 -1.731109 -1.788691 0.066894 8 6 0 -2.542912 -0.727735 0.041077 9 1 0 -0.636933 -1.697292 0.078704 10 1 0 -2.113639 -2.848179 0.058954 11 6 0 -3.990446 -0.741286 0.021680 12 1 0 -2.100069 0.286039 0.037180 13 6 0 -4.780960 -1.824738 0.015428 14 1 0 -4.444946 0.266474 0.013878 15 1 0 -4.404096 -2.871899 0.031563 16 1 0 -5.874997 -1.733989 0.021773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329051 0.000000 3 H 1.101432 2.142383 0.000000 4 H 1.113125 2.134998 1.867511 0.000000 5 H 2.144303 1.127790 3.147031 2.500161 0.000000 6 H 2.144731 1.100290 2.545388 3.136825 1.878519 7 C 2.934955 2.200001 3.790922 3.194797 1.741580 8 C 3.032525 2.755690 3.988446 2.798551 2.170757 9 H 3.828717 2.824580 4.681837 4.164822 2.168020 10 H 2.439356 1.782934 3.049255 3.018957 1.964405 11 C 2.726159 3.110717 3.514457 2.101524 2.921484 12 H 3.987249 3.623848 5.000916 3.622138 2.789362 13 C 2.200002 3.028384 2.609174 1.722834 3.323460 14 H 3.614707 4.065982 4.390731 2.758328 3.740916 15 H 1.795726 2.557386 1.931938 1.944173 3.158791 16 H 2.886247 3.945987 3.021399 2.240167 4.308778 6 7 8 9 10 6 H 0.000000 7 C 2.672998 0.000000 8 C 3.582014 1.336158 0.000000 9 H 3.020833 1.098050 2.138740 0.000000 10 H 2.000252 1.126458 2.163533 1.872323 0.000000 11 C 4.079501 2.490724 1.447727 3.487584 2.821841 12 H 4.437881 2.107492 1.106284 2.464973 3.134324 13 C 3.886448 3.050498 2.492576 4.146469 2.857258 14 H 5.089174 3.404618 2.146375 4.285036 3.890769 15 H 3.177060 2.884345 2.839284 3.946319 2.290743 16 H 4.795478 4.144495 3.480763 5.238502 3.923087 11 12 13 14 15 11 C 0.000000 12 H 2.151549 0.000000 13 C 1.341201 3.412189 0.000000 14 H 1.105536 2.345074 2.118036 0.000000 15 H 2.170418 3.909110 1.113028 3.138688 0.000000 16 H 2.130022 4.281452 1.097813 2.459056 1.859701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.081128 -1.187550 -0.269647 2 6 0 1.665401 0.006183 -0.271018 3 1 0 1.474447 -2.053894 0.285241 4 1 0 0.144509 -1.380170 -0.839463 5 1 0 1.220628 0.876540 -0.833660 6 1 0 2.591410 0.233320 0.278122 7 6 0 0.263655 1.533997 0.464436 8 6 0 -0.835320 1.161557 -0.198028 9 1 0 0.664401 2.555355 0.420335 10 1 0 0.863845 0.821122 1.097278 11 6 0 -1.440563 -0.153549 -0.207524 12 1 0 -1.370152 1.909961 -0.812611 13 6 0 -1.000387 -1.242181 0.440509 14 1 0 -2.356732 -0.217461 -0.822961 15 1 0 -0.094005 -1.259720 1.086260 16 1 0 -1.541831 -2.195799 0.389094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3084555 3.9260150 2.3001845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8948523105 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.179570921423 A.U. after 13 cycles Convg = 0.8403D-08 -V/T = 1.0084 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 0.004081926 -0.021875358 -0.052040581 2 6 0.003088302 -0.013134917 -0.046646176 3 1 0.001916066 -0.001379235 -0.005120115 4 1 0.002461616 -0.008036687 -0.040807412 5 1 -0.004050397 -0.014907413 -0.038687465 6 1 -0.001390263 -0.000614514 -0.003298005 7 6 0.010632685 0.000096821 0.043028812 8 6 -0.011453667 0.018434493 0.015905211 9 1 0.000330692 0.000670664 0.001254595 10 1 0.009119466 0.009985463 0.031692147 11 6 0.009588576 0.013961881 0.018192798 12 1 -0.000398254 0.000041539 -0.000093875 13 6 -0.015125441 0.013546722 0.047705859 14 1 -0.000797068 -0.000468720 -0.000200361 15 1 -0.006785679 0.003845338 0.030096635 16 1 -0.001218561 -0.000166076 -0.000982066 ------------------------------------------------------------------- Cartesian Forces: Max 0.052040581 RMS 0.018947120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030712943 RMS 0.007016284 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.18D-02 DEPred=-2.03D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0084D+00 Trust test= 1.07D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04142896 RMS(Int)= 0.00629514 Iteration 2 RMS(Cart)= 0.00462215 RMS(Int)= 0.00193007 Iteration 3 RMS(Cart)= 0.00001595 RMS(Int)= 0.00192993 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00192993 Iteration 1 RMS(Cart)= 0.00026335 RMS(Int)= 0.00035767 Iteration 2 RMS(Cart)= 0.00014573 RMS(Int)= 0.00039939 Iteration 3 RMS(Cart)= 0.00008078 RMS(Int)= 0.00045190 Iteration 4 RMS(Cart)= 0.00004485 RMS(Int)= 0.00048722 Iteration 5 RMS(Cart)= 0.00002494 RMS(Int)= 0.00050832 Iteration 6 RMS(Cart)= 0.00001390 RMS(Int)= 0.00052044 Iteration 7 RMS(Cart)= 0.00000776 RMS(Int)= 0.00052730 Iteration 8 RMS(Cart)= 0.00000434 RMS(Int)= 0.00053115 Iteration 9 RMS(Cart)= 0.00000244 RMS(Int)= 0.00053331 Iteration 10 RMS(Cart)= 0.00000137 RMS(Int)= 0.00053452 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00053519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51154 0.00921 0.08392 0.00000 0.08469 2.59624 R2 2.08140 0.00007 0.01191 0.00000 0.01191 2.09331 R3 2.10350 0.00297 -0.06954 0.00000 -0.07140 2.03210 R4 4.15740 0.02581 0.00002 0.00000 0.00000 4.15740 R5 3.39343 0.02987 0.17262 0.00000 0.16847 3.56190 R6 2.13121 -0.00381 -0.10018 0.00000 -0.10185 2.02936 R7 2.07925 -0.00023 0.00763 0.00000 0.00763 2.08687 R8 4.15740 0.02361 0.00001 0.00000 0.00000 4.15740 R9 3.36926 0.03071 0.26008 0.00000 0.25283 3.62209 R10 3.97130 0.02229 0.23227 0.00000 0.22955 4.20086 R11 3.25568 0.02549 0.14962 0.00000 0.15104 3.40673 R12 3.29111 0.02340 0.17585 0.00000 0.17516 3.46627 R13 4.10214 0.02246 0.23829 0.00000 0.23560 4.33774 R14 2.52497 0.00771 0.06236 0.00000 0.06290 2.58787 R15 2.07501 0.00040 0.00129 0.00000 0.00129 2.07630 R16 2.12870 -0.00511 -0.08558 0.00000 -0.08414 2.04455 R17 2.73581 -0.00337 -0.07999 0.00000 -0.08076 2.65505 R18 2.09057 -0.00012 0.00372 0.00000 0.00372 2.09430 R19 2.53450 0.00385 0.01740 0.00000 0.01746 2.55196 R20 2.08916 -0.00010 0.00090 0.00000 0.00090 2.09006 R21 2.10332 0.00165 -0.07369 0.00000 -0.07574 2.02758 R22 2.07457 0.00119 0.00036 0.00000 0.00036 2.07493 A1 2.15317 -0.00050 0.00049 0.00000 0.00136 2.15453 A2 2.12328 -0.00174 -0.01097 0.00000 -0.01035 2.11294 A3 1.90135 -0.00314 -0.06326 0.00000 -0.06255 1.83879 A4 2.00673 0.00224 0.01068 0.00000 0.00860 2.01533 A5 1.39151 0.00459 0.04408 0.00000 0.04299 1.43451 A6 1.39889 -0.00126 0.04933 0.00000 0.05035 1.44924 A7 2.11800 -0.00238 0.00217 0.00000 -0.00082 2.11718 A8 2.15902 0.00046 0.00113 0.00000 0.00071 2.15973 A9 1.92123 -0.00174 -0.00995 0.00000 -0.01127 1.90996 A10 1.78453 0.00053 -0.00914 0.00000 -0.00751 1.77702 A11 2.00599 0.00192 -0.00059 0.00000 -0.00126 2.00473 A12 1.42308 -0.00342 0.05875 0.00000 0.05845 1.48153 A13 1.79880 0.00084 0.00553 0.00000 0.00505 1.80385 A14 1.47162 0.00332 0.01952 0.00000 0.01970 1.49132 A15 1.96028 0.00091 -0.02838 0.00000 -0.02928 1.93101 A16 1.73654 0.00113 -0.05221 0.00000 -0.05365 1.68289 A17 1.90579 0.00334 -0.03385 0.00000 -0.03577 1.87002 A18 1.73629 -0.00102 0.02997 0.00000 0.02826 1.76455 A19 1.98230 -0.00071 -0.00457 0.00000 -0.00452 1.97778 A20 1.69175 0.00234 0.00831 0.00000 0.00965 1.70141 A21 1.45762 0.00013 0.09339 0.00000 0.09427 1.55189 A22 2.14068 -0.00045 -0.02274 0.00000 -0.02539 2.11529 A23 2.14167 0.00167 0.05346 0.00000 0.04798 2.18965 A24 2.00067 -0.00118 -0.02367 0.00000 -0.02955 1.97111 A25 1.84914 -0.00138 -0.00921 0.00000 -0.00937 1.83977 A26 1.96496 0.00077 0.00750 0.00000 0.00661 1.97157 A27 2.21469 0.00105 -0.02760 0.00000 -0.02916 2.18552 A28 2.07659 -0.00024 0.03822 0.00000 0.03893 2.11552 A29 1.99191 -0.00082 -0.01054 0.00000 -0.00980 1.98211 A30 1.78939 -0.00024 -0.00599 0.00000 -0.00493 1.78446 A31 2.00856 -0.00167 -0.00951 0.00000 -0.01097 1.99758 A32 2.21049 0.00062 -0.04040 0.00000 -0.04278 2.16771 A33 1.98517 -0.00002 0.00627 0.00000 0.00698 1.99215 A34 2.08752 -0.00060 0.03427 0.00000 0.03565 2.12316 A35 1.45918 0.00094 0.06439 0.00000 0.06414 1.52332 A36 1.79608 -0.00088 -0.02189 0.00000 -0.02146 1.77462 A37 2.16564 0.00116 0.06125 0.00000 0.05927 2.22491 A38 2.11832 -0.00064 -0.02902 0.00000 -0.03253 2.08579 A39 1.99887 -0.00053 -0.03255 0.00000 -0.03355 1.96532 A40 1.66513 -0.00056 -0.06157 0.00000 -0.06070 1.60444 D1 -3.11801 -0.00002 -0.07116 0.00000 -0.07273 3.09244 D2 0.00243 0.00032 0.01143 0.00000 0.01126 0.01369 D3 -2.13059 0.00045 0.01245 0.00000 0.01466 -2.11593 D4 -1.59135 -0.00421 -0.00660 0.00000 -0.00797 -1.59932 D5 0.02291 -0.00062 -0.03983 0.00000 -0.04093 -0.01801 D6 -3.13983 -0.00028 0.04275 0.00000 0.04306 -3.09677 D7 1.01033 -0.00014 0.04377 0.00000 0.04646 1.05680 D8 1.54958 -0.00481 0.02473 0.00000 0.02383 1.57341 D9 -1.54698 0.00346 -0.05746 0.00000 -0.06045 -1.60742 D10 1.57347 0.00380 0.02512 0.00000 0.02354 1.59701 D11 -0.55955 0.00393 0.02614 0.00000 0.02694 -0.53261 D12 -0.02031 -0.00074 0.00710 0.00000 0.00431 -0.01600 D13 -1.05027 -0.00011 -0.02188 0.00000 -0.02058 -1.07085 D14 -1.73155 0.00333 0.03926 0.00000 0.03739 -1.69416 D15 2.09071 -0.00066 0.00691 0.00000 0.00880 2.09952 D16 1.40943 0.00278 0.06806 0.00000 0.06678 1.47620 D17 0.80427 -0.00454 -0.06707 0.00000 -0.06418 0.74009 D18 0.12299 -0.00110 -0.00593 0.00000 -0.00621 0.11678 D19 1.90927 -0.00181 -0.00298 0.00000 -0.00440 1.90486 D20 -2.24597 -0.00100 0.01121 0.00000 0.00797 -2.23799 D21 -0.18925 0.00040 -0.00693 0.00000 -0.00665 -0.19590 D22 0.94899 0.00155 0.07012 0.00000 0.06935 1.01835 D23 -2.17320 0.00125 -0.00569 0.00000 -0.00763 -2.18083 D24 -0.78295 0.00283 0.04631 0.00000 0.04323 -0.73972 D25 -0.76547 -0.00056 -0.01887 0.00000 -0.02275 -0.78821 D26 -3.07010 0.00120 -0.00966 0.00000 -0.00892 -3.07902 D27 -3.09955 -0.00059 -0.01766 0.00000 -0.01976 -3.11931 D28 0.87900 0.00117 -0.00844 0.00000 -0.00593 0.87307 D29 0.85200 0.00177 0.03513 0.00000 0.03415 0.88615 D30 3.01640 0.00059 0.03308 0.00000 0.03303 3.04943 D31 -0.19751 0.00024 -0.00789 0.00000 -0.00732 -0.20483 D32 -2.18295 0.00057 0.01192 0.00000 0.01415 -2.16879 D33 -0.81437 -0.00170 -0.03332 0.00000 -0.03255 -0.84693 D34 -3.00304 -0.00018 -0.01831 0.00000 -0.01780 -3.02084 D35 0.93952 0.00368 0.02817 0.00000 0.03171 0.97123 D36 -2.20650 0.00259 0.04125 0.00000 0.04530 -2.16120 D37 3.13973 0.00147 0.03423 0.00000 0.03385 -3.10960 D38 -0.00628 0.00038 0.04731 0.00000 0.04744 0.04116 D39 0.01854 -0.00087 -0.11819 0.00000 -0.12386 -0.10532 D40 -3.12748 -0.00195 -0.10511 0.00000 -0.11027 3.04544 D41 -0.00018 -0.00135 -0.00911 0.00000 -0.00926 -0.00944 D42 0.96389 0.00235 -0.01856 0.00000 -0.01752 0.94637 D43 -2.18004 0.00089 0.00315 0.00000 0.00369 -2.17635 D44 -0.97401 -0.00295 -0.00052 0.00000 -0.00118 -0.97520 D45 -0.00994 0.00074 -0.00996 0.00000 -0.00944 -0.01938 D46 3.12931 -0.00071 0.01174 0.00000 0.01177 3.14108 D47 2.17182 -0.00191 -0.01333 0.00000 -0.01398 2.15784 D48 3.13589 0.00178 -0.02277 0.00000 -0.02223 3.11366 D49 -0.00805 0.00033 -0.00106 0.00000 -0.00102 -0.00907 D50 0.00743 -0.00090 0.08489 0.00000 0.08738 0.09481 D51 3.11875 -0.00100 -0.02005 0.00000 -0.02073 3.09801 D52 -3.13170 0.00063 0.06227 0.00000 0.06469 -3.06701 D53 -0.02038 0.00053 -0.04268 0.00000 -0.04343 -0.06380 D54 0.12080 -0.00107 -0.00513 0.00000 -0.00516 0.11564 D55 -1.28120 -0.00171 -0.09751 0.00000 -0.10329 -1.38449 D56 1.88881 -0.00161 0.00092 0.00000 -0.00129 1.88751 Item Value Threshold Converged? Maximum Force 0.021398 0.000450 NO RMS Force 0.005159 0.000300 NO Maximum Displacement 0.215772 0.001800 NO RMS Displacement 0.044843 0.001200 NO Predicted change in Energy=-1.923180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863211 -2.873993 -1.716776 2 6 0 -2.489404 -2.880466 -1.705411 3 1 0 -4.478058 -3.795408 -1.722038 4 1 0 -4.413457 -1.950687 -1.749830 5 1 0 -1.926746 -1.966660 -1.745661 6 1 0 -1.880230 -3.801542 -1.713117 7 6 0 -1.767107 -1.808476 0.074793 8 6 0 -2.567595 -0.697508 0.056440 9 1 0 -0.672638 -1.720743 0.115377 10 1 0 -2.112216 -2.829164 0.173135 11 6 0 -3.972446 -0.711155 0.042037 12 1 0 -2.134226 0.322411 0.042982 13 6 0 -4.720476 -1.835332 0.022846 14 1 0 -4.434474 0.293642 0.028666 15 1 0 -4.377234 -2.849224 0.096485 16 1 0 -5.815238 -1.757057 0.054174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373869 0.000000 3 H 1.107732 2.189095 0.000000 4 H 1.075341 2.137392 1.846062 0.000000 5 H 2.138687 1.073893 3.139119 2.486766 0.000000 6 H 2.189195 1.104325 2.597851 3.137556 1.835760 7 C 2.956128 2.200000 3.811266 3.217552 1.834273 8 C 3.091926 2.806339 4.050906 2.870588 2.295431 9 H 3.855714 2.821501 4.707606 4.186359 2.257593 10 H 2.576773 1.916726 3.181590 3.124937 2.111892 11 C 2.789843 3.155772 3.588902 2.222997 2.992832 12 H 4.037715 3.666259 5.056212 3.684569 2.912411 13 C 2.200002 3.009462 2.635391 1.802762 3.309047 14 H 3.661533 4.106737 4.448281 2.863652 3.813909 15 H 1.884874 2.609924 2.052427 2.053670 3.190189 16 H 2.862555 3.926749 3.016265 2.292795 4.289954 6 7 8 9 10 6 H 0.000000 7 C 2.679875 0.000000 8 C 3.638521 1.369441 0.000000 9 H 3.021820 1.098730 2.154379 0.000000 10 H 2.134780 1.081931 2.182875 1.817778 0.000000 11 C 4.124127 2.463474 1.404991 3.451576 2.821986 12 H 4.489476 2.162515 1.108253 2.513157 3.154338 13 C 3.866077 2.953948 2.435296 4.050517 2.795230 14 H 5.131132 3.396451 2.113856 4.268101 3.894313 15 H 3.227476 2.810051 2.811811 3.872707 2.266403 16 H 4.773628 4.048510 3.416114 5.143093 3.856934 11 12 13 14 15 11 C 0.000000 12 H 2.108866 0.000000 13 C 1.350441 3.368227 0.000000 14 H 1.106014 2.300473 2.148107 0.000000 15 H 2.176731 3.885000 1.072947 3.144119 0.000000 16 H 2.118948 4.227785 1.098004 2.472353 1.806232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.379245 -0.904872 -0.276247 2 6 0 1.630110 0.445884 -0.269902 3 1 0 1.983953 -1.640804 0.289264 4 1 0 0.581892 -1.318348 -0.867537 5 1 0 1.049186 1.124118 -0.866368 6 1 0 2.461187 0.912835 0.287594 7 6 0 -0.143423 1.516253 0.470969 8 6 0 -1.141232 0.885201 -0.222947 9 1 0 -0.034650 2.609247 0.443753 10 1 0 0.525334 1.043450 1.177931 11 6 0 -1.380368 -0.499284 -0.219163 12 1 0 -1.844415 1.454568 -0.862931 13 6 0 -0.634490 -1.396573 0.460712 14 1 0 -2.236583 -0.812165 -0.845477 15 1 0 0.170535 -1.194700 1.140710 16 1 0 -0.915494 -2.457854 0.442529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4061407 3.7749135 2.2972695 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4836431263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.159816603769 A.U. after 13 cycles Convg = 0.8283D-08 -V/T = 1.0075 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 0.061444818 -0.039119105 -0.041719609 2 6 -0.059215343 -0.036068147 -0.040694659 3 1 0.007006907 0.003124522 -0.002042151 4 1 -0.009319205 0.012410446 -0.032997895 5 1 0.011123925 0.013740323 -0.028893443 6 1 -0.006167812 0.001394334 -0.000157933 7 6 0.002565054 0.050314091 0.041817128 8 6 0.043963834 -0.012425981 0.011111338 9 1 0.000862139 0.002689921 -0.002689882 10 1 -0.005719209 -0.010750396 0.021180430 11 6 -0.023935233 -0.000356640 0.011240933 12 1 0.005163624 -0.004655339 -0.000825102 13 6 -0.027121140 0.039219425 0.044922080 14 1 -0.004641761 -0.002863809 -0.000447804 15 1 0.007902093 -0.017193249 0.023798036 16 1 -0.003912689 0.000539604 -0.003601467 ------------------------------------------------------------------- Cartesian Forces: Max 0.061444818 RMS 0.024673887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039352739 RMS 0.008876593 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02018 0.02487 0.02562 0.03010 0.03173 Eigenvalues --- 0.03351 0.03842 0.04359 0.04599 0.04937 Eigenvalues --- 0.05096 0.05294 0.05566 0.07384 0.07800 Eigenvalues --- 0.09016 0.09461 0.10376 0.10970 0.11592 Eigenvalues --- 0.12065 0.12460 0.12942 0.13484 0.16482 Eigenvalues --- 0.17290 0.23968 0.25678 0.26139 0.27863 Eigenvalues --- 0.33103 0.33103 0.33846 0.33874 0.33920 Eigenvalues --- 0.33936 0.38017 0.45181 0.54144 0.64178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.19024941D-02 EMin= 2.01796854D-02 Quartic linear search produced a step of 0.14998. Iteration 1 RMS(Cart)= 0.03552603 RMS(Int)= 0.00157248 Iteration 2 RMS(Cart)= 0.00122965 RMS(Int)= 0.00097717 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00097717 Iteration 1 RMS(Cart)= 0.00009775 RMS(Int)= 0.00013198 Iteration 2 RMS(Cart)= 0.00005560 RMS(Int)= 0.00014726 Iteration 3 RMS(Cart)= 0.00003171 RMS(Int)= 0.00016706 Iteration 4 RMS(Cart)= 0.00001813 RMS(Int)= 0.00018077 Iteration 5 RMS(Cart)= 0.00001039 RMS(Int)= 0.00018919 Iteration 6 RMS(Cart)= 0.00000597 RMS(Int)= 0.00019417 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00019706 Iteration 8 RMS(Cart)= 0.00000198 RMS(Int)= 0.00019873 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00019969 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00020025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59624 -0.03935 0.01270 -0.04496 -0.03262 2.56362 R2 2.09331 -0.00648 0.00179 -0.01586 -0.01408 2.07923 R3 2.03210 0.02206 -0.01071 0.01593 0.00614 2.03824 R4 4.15740 0.03128 0.00000 0.00000 -0.00001 4.15739 R5 3.56190 0.02148 0.02527 0.09502 0.12170 3.68360 R6 2.02936 0.02054 -0.01528 0.02551 0.01113 2.04049 R7 2.08687 -0.00456 0.00114 -0.01131 -0.01017 2.07670 R8 4.15740 0.02991 0.00000 0.00000 -0.00001 4.15739 R9 3.62209 0.01972 0.03792 0.13724 0.17523 3.79732 R10 4.20086 0.01325 0.03443 0.12627 0.16175 4.36260 R11 3.40673 0.01949 0.02265 0.08591 0.11016 3.51689 R12 3.46627 0.01797 0.02627 0.10971 0.13710 3.60337 R13 4.33774 0.00659 0.03534 0.09953 0.13569 4.47343 R14 2.58787 -0.02485 0.00943 -0.02980 -0.02128 2.56658 R15 2.07630 0.00097 0.00019 0.00290 0.00310 2.07940 R16 2.04455 0.01690 -0.01262 0.01854 0.00724 2.05179 R17 2.65505 0.03195 -0.01211 0.07252 0.06076 2.71581 R18 2.09430 -0.00226 0.00056 -0.00573 -0.00518 2.08912 R19 2.55196 -0.00370 0.00262 0.00408 0.00515 2.55711 R20 2.09006 -0.00066 0.00014 -0.00170 -0.00157 2.08850 R21 2.02758 0.02109 -0.01136 0.02881 0.01794 2.04552 R22 2.07493 0.00384 0.00005 0.01065 0.01070 2.08563 A1 2.15453 -0.00519 0.00020 -0.02774 -0.02669 2.12784 A2 2.11294 0.00301 -0.00155 0.00666 0.00419 2.11713 A3 1.83879 0.00105 -0.00938 -0.03134 -0.04026 1.79853 A4 2.01533 0.00215 0.00129 0.02012 0.02065 2.03598 A5 1.43451 0.00111 0.00645 0.01572 0.02114 1.45565 A6 1.44924 -0.00100 0.00755 0.05429 0.06146 1.51070 A7 2.11718 0.00742 -0.00012 0.01278 0.00917 2.12635 A8 2.15973 -0.00642 0.00011 -0.03025 -0.02977 2.12996 A9 1.90996 0.00314 -0.00169 0.00759 0.00545 1.91541 A10 1.77702 -0.00021 -0.00113 -0.01834 -0.01766 1.75936 A11 2.00473 -0.00102 -0.00019 0.01472 0.01531 2.02005 A12 1.48153 -0.00269 0.00877 0.06344 0.07051 1.55204 A13 1.80385 0.00290 0.00076 0.00242 0.00237 1.80622 A14 1.49132 0.00307 0.00296 0.00648 0.00877 1.50010 A15 1.93101 -0.00307 -0.00439 -0.04906 -0.05330 1.87771 A16 1.68289 0.00087 -0.00805 -0.05097 -0.05899 1.62390 A17 1.87002 -0.00202 -0.00536 -0.04983 -0.05507 1.81495 A18 1.76455 0.00269 0.00424 0.02439 0.02912 1.79367 A19 1.97778 0.00025 -0.00068 -0.01011 -0.01131 1.96647 A20 1.70141 -0.00248 0.00145 -0.01746 -0.01496 1.68645 A21 1.55189 -0.00167 0.01414 0.08009 0.09326 1.64515 A22 2.11529 -0.00242 -0.00381 -0.02070 -0.02557 2.08972 A23 2.18965 -0.00141 0.00720 -0.00288 0.00037 2.19002 A24 1.97111 0.00387 -0.00443 0.01360 0.00720 1.97831 A25 1.83977 -0.00505 -0.00141 -0.01842 -0.01997 1.81979 A26 1.97157 -0.00352 0.00099 -0.02654 -0.02499 1.94658 A27 2.18552 -0.00352 -0.00437 -0.03226 -0.03712 2.14840 A28 2.11552 -0.00357 0.00584 -0.00726 -0.00143 2.11409 A29 1.98211 0.00709 -0.00147 0.03941 0.03830 2.02041 A30 1.78446 -0.00353 -0.00074 -0.00923 -0.01040 1.77406 A31 1.99758 -0.00239 -0.00165 -0.02366 -0.02492 1.97267 A32 2.16771 -0.00055 -0.00642 -0.01873 -0.02629 2.14142 A33 1.99215 0.00518 0.00105 0.03019 0.03176 2.02391 A34 2.12316 -0.00464 0.00535 -0.01192 -0.00641 2.11675 A35 1.52332 -0.00065 0.00962 0.05687 0.06616 1.58947 A36 1.77462 -0.00079 -0.00322 -0.03276 -0.03586 1.73876 A37 2.22491 -0.00589 0.00889 -0.01176 -0.00623 2.21868 A38 2.08579 0.00339 -0.00488 0.00028 -0.00546 2.08033 A39 1.96532 0.00257 -0.00503 0.00403 -0.00028 1.96504 A40 1.60444 0.00094 -0.00910 -0.05636 -0.06478 1.53966 D1 3.09244 -0.00054 -0.01091 -0.05859 -0.06936 3.02308 D2 0.01369 -0.00013 0.00169 -0.00309 -0.00148 0.01221 D3 -2.11593 -0.00219 0.00220 0.01094 0.01404 -2.10190 D4 -1.59932 -0.00223 -0.00120 0.00857 0.00615 -1.59317 D5 -0.01801 0.00036 -0.00614 -0.01978 -0.02627 -0.04428 D6 -3.09677 0.00077 0.00646 0.03572 0.04162 -3.05515 D7 1.05680 -0.00129 0.00697 0.04975 0.05713 1.11393 D8 1.57341 -0.00133 0.00357 0.04739 0.04925 1.62265 D9 -1.60742 0.00005 -0.00907 -0.06789 -0.07648 -1.68390 D10 1.59701 0.00046 0.00353 -0.01239 -0.00859 1.58842 D11 -0.53261 -0.00160 0.00404 0.00164 0.00692 -0.52569 D12 -0.01600 -0.00164 0.00065 -0.00072 -0.00096 -0.01697 D13 -1.07085 -0.00334 -0.00309 -0.03870 -0.04113 -1.11198 D14 -1.69416 -0.00084 0.00561 -0.00632 -0.00177 -1.69593 D15 2.09952 -0.00238 0.00132 -0.00203 0.00059 2.10011 D16 1.47620 0.00012 0.01002 0.03035 0.03995 1.51615 D17 0.74009 -0.00263 -0.00963 -0.04311 -0.05112 0.68897 D18 0.11678 -0.00013 -0.00093 -0.01073 -0.01176 0.10502 D19 1.90486 0.00406 -0.00066 0.03490 0.03215 1.93701 D20 -2.23799 -0.00104 0.00120 0.00946 0.00889 -2.22910 D21 -0.19590 0.00116 -0.00100 0.01520 0.01485 -0.18104 D22 1.01835 0.00538 0.01040 0.07396 0.08417 1.10252 D23 -2.18083 0.00478 -0.00114 0.02156 0.01878 -2.16206 D24 -0.73972 0.00707 0.00648 0.05693 0.06087 -0.67885 D25 -0.78821 -0.00325 -0.00341 -0.02322 -0.02774 -0.81596 D26 -3.07902 -0.00236 -0.00134 -0.00881 -0.00977 -3.08879 D27 -3.11931 0.00062 -0.00296 0.00787 0.00412 -3.11519 D28 0.87307 0.00152 -0.00089 0.02227 0.02210 0.89516 D29 0.88615 -0.00225 0.00512 0.02179 0.02604 0.91218 D30 3.04943 0.00035 0.00495 0.03928 0.04403 3.09346 D31 -0.20483 0.00116 -0.00110 0.01560 0.01524 -0.18959 D32 -2.16879 -0.00131 0.00212 0.00100 0.00470 -2.16409 D33 -0.84693 0.00177 -0.00488 -0.03326 -0.03710 -0.88402 D34 -3.02084 -0.00136 -0.00267 -0.05307 -0.05566 -3.07650 D35 0.97123 -0.00276 0.00476 0.00136 0.00743 0.97866 D36 -2.16120 -0.00234 0.00679 0.01725 0.02522 -2.13598 D37 -3.10960 -0.00168 0.00508 -0.00474 0.00022 -3.10939 D38 0.04116 -0.00126 0.00712 0.01115 0.01800 0.05916 D39 -0.10532 -0.00104 -0.01858 -0.09935 -0.11793 -0.22325 D40 3.04544 -0.00063 -0.01654 -0.08347 -0.10014 2.94530 D41 -0.00944 0.00065 -0.00139 0.00308 0.00173 -0.00771 D42 0.94637 0.00274 -0.00263 -0.00615 -0.00895 0.93742 D43 -2.17635 0.00310 0.00055 0.02153 0.02200 -2.15435 D44 -0.97520 -0.00249 -0.00018 -0.00369 -0.00348 -0.97868 D45 -0.01938 -0.00041 -0.00142 -0.01293 -0.01416 -0.03355 D46 3.14108 -0.00004 0.00177 0.01475 0.01679 -3.12532 D47 2.15784 -0.00292 -0.00210 -0.01870 -0.02055 2.13730 D48 3.11366 -0.00084 -0.00333 -0.02794 -0.03123 3.08243 D49 -0.00907 -0.00047 -0.00015 -0.00025 -0.00028 -0.00934 D50 0.09481 0.00153 0.01311 0.09596 0.10836 0.20316 D51 3.09801 0.00245 -0.00311 0.02465 0.02140 3.11941 D52 -3.06701 0.00124 0.00970 0.06671 0.07617 -2.99084 D53 -0.06380 0.00216 -0.00651 -0.00460 -0.01079 -0.07459 D54 0.11564 -0.00010 -0.00077 -0.01046 -0.01127 0.10437 D55 -1.38449 -0.00015 -0.01549 -0.08955 -0.10479 -1.48928 D56 1.88751 -0.00113 -0.00019 -0.02220 -0.02233 1.86518 Item Value Threshold Converged? Maximum Force 0.035103 0.000450 NO RMS Force 0.006607 0.000300 NO Maximum Displacement 0.170611 0.001800 NO RMS Displacement 0.035677 0.001200 NO Predicted change in Energy=-1.336401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861745 -2.873645 -1.734847 2 6 0 -2.505284 -2.872687 -1.714839 3 1 0 -4.442834 -3.807966 -1.735803 4 1 0 -4.421602 -1.955582 -1.818953 5 1 0 -1.934792 -1.962241 -1.822326 6 1 0 -1.921670 -3.803842 -1.710010 7 6 0 -1.789089 -1.808894 0.072729 8 6 0 -2.542745 -0.679005 0.071744 9 1 0 -0.691970 -1.733048 0.110002 10 1 0 -2.157806 -2.812172 0.263418 11 6 0 -3.979784 -0.694288 0.063471 12 1 0 -2.072762 0.321437 0.051877 13 6 0 -4.698316 -1.840011 0.017786 14 1 0 -4.474055 0.294080 0.047382 15 1 0 -4.329817 -2.848201 0.157224 16 1 0 -5.800487 -1.785299 0.035247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356609 0.000000 3 H 1.100282 2.151577 0.000000 4 H 1.078588 2.127015 1.854370 0.000000 5 H 2.133415 1.079781 3.115199 2.486821 0.000000 6 H 2.151691 1.098944 2.521299 3.110883 1.845069 7 C 2.949055 2.199997 3.782781 3.245011 1.906824 8 C 3.133684 2.829402 4.082641 2.955416 2.367235 9 H 3.840820 2.813703 4.667039 4.204823 2.308901 10 H 2.626833 2.009453 3.195284 3.192927 2.263282 11 C 2.827981 3.175210 3.625851 2.308590 3.057112 12 H 4.074480 3.675702 5.085765 3.768537 2.957508 13 C 2.199994 2.979563 2.648243 1.861058 3.322351 14 H 3.685884 4.124305 4.472974 2.923515 3.877454 15 H 1.949275 2.614218 2.125434 2.170361 3.231050 16 H 2.841910 3.886332 3.011813 2.316976 4.292492 6 7 8 9 10 6 H 0.000000 7 C 2.678722 0.000000 8 C 3.650340 1.358177 0.000000 9 H 3.018740 1.100369 2.130220 0.000000 10 H 2.221169 1.085763 2.176078 1.826669 0.000000 11 C 4.129213 2.457962 1.437145 3.448320 2.800895 12 H 4.488318 2.149236 1.105515 2.476060 3.141892 13 C 3.814666 2.909912 2.448945 4.008834 2.731231 14 H 5.137709 3.410598 2.162741 4.291542 3.880783 15 H 3.193585 2.746378 2.811822 3.805223 2.174903 16 H 4.708042 4.011642 3.440654 5.109331 3.791523 11 12 13 14 15 11 C 0.000000 12 H 2.160686 0.000000 13 C 1.353165 3.400963 0.000000 14 H 1.105184 2.401453 2.146045 0.000000 15 H 2.184183 3.892556 1.082443 3.147506 0.000000 16 H 2.122748 4.281886 1.103666 2.466452 1.818656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.471894 -0.777109 -0.276025 2 6 0 1.587040 0.574572 -0.266653 3 1 0 2.146427 -1.422429 0.306374 4 1 0 0.754762 -1.274053 -0.910154 5 1 0 0.997196 1.200907 -0.919121 6 1 0 2.365661 1.089311 0.313409 7 6 0 -0.280621 1.474511 0.469512 8 6 0 -1.232735 0.804937 -0.230342 9 1 0 -0.259097 2.574438 0.446955 10 1 0 0.349269 1.047573 1.244008 11 6 0 -1.351583 -0.627256 -0.221277 12 1 0 -1.956480 1.343083 -0.869681 13 6 0 -0.497464 -1.427288 0.458051 14 1 0 -2.159425 -1.049663 -0.846095 15 1 0 0.237665 -1.123850 1.192348 16 1 0 -0.655167 -2.519516 0.442363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439125 3.7087176 2.2927546 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1934489232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.142863958284 A.U. after 12 cycles Convg = 0.9527D-08 -V/T = 1.0067 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 0.039806345 -0.029451457 -0.037894897 2 6 -0.035007095 -0.027405713 -0.038698661 3 1 0.000905987 0.000652753 0.000141997 4 1 -0.009314361 0.009711644 -0.026986322 5 1 0.008940199 0.009192595 -0.022248904 6 1 -0.000819459 -0.000218983 0.001767887 7 6 0.011698724 0.036803949 0.044455485 8 6 0.002332488 -0.006682682 0.007557546 9 1 0.000923199 -0.000155974 -0.004613500 10 1 -0.004532105 -0.007346671 0.013454808 11 6 0.003181209 -0.004083304 0.006272066 12 1 0.000647831 -0.003339591 -0.001704865 13 6 -0.024396069 0.034898352 0.046205692 14 1 -0.000416763 -0.003078298 -0.000750084 15 1 0.005779538 -0.009264626 0.017574925 16 1 0.000270330 -0.000231992 -0.004533174 ------------------------------------------------------------------- Cartesian Forces: Max 0.046205692 RMS 0.018971607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025763277 RMS 0.005952367 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.70D-02 DEPred=-1.34D-02 R= 1.27D+00 SS= 1.41D+00 RLast= 5.30D-01 DXNew= 8.4853D-01 1.5891D+00 Trust test= 1.27D+00 RLast= 5.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01818 0.02088 0.02533 0.02825 0.03154 Eigenvalues --- 0.03324 0.03876 0.04468 0.04741 0.04837 Eigenvalues --- 0.05205 0.05245 0.05700 0.07339 0.07789 Eigenvalues --- 0.08868 0.09142 0.10425 0.10930 0.11689 Eigenvalues --- 0.12001 0.12418 0.12820 0.13507 0.16066 Eigenvalues --- 0.17292 0.24315 0.25571 0.26309 0.26561 Eigenvalues --- 0.33065 0.33103 0.33846 0.33874 0.33919 Eigenvalues --- 0.33936 0.42775 0.46124 0.53700 0.61377 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22641081D-02 EMin= 1.81805032D-02 Quartic linear search produced a step of 1.39870. Iteration 1 RMS(Cart)= 0.05933039 RMS(Int)= 0.01909985 Iteration 2 RMS(Cart)= 0.01273812 RMS(Int)= 0.00463387 Iteration 3 RMS(Cart)= 0.00010820 RMS(Int)= 0.00463191 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00463191 Iteration 1 RMS(Cart)= 0.00080488 RMS(Int)= 0.00104797 Iteration 2 RMS(Cart)= 0.00045309 RMS(Int)= 0.00116957 Iteration 3 RMS(Cart)= 0.00025589 RMS(Int)= 0.00132529 Iteration 4 RMS(Cart)= 0.00014500 RMS(Int)= 0.00143190 Iteration 5 RMS(Cart)= 0.00008243 RMS(Int)= 0.00149672 Iteration 6 RMS(Cart)= 0.00004701 RMS(Int)= 0.00153465 Iteration 7 RMS(Cart)= 0.00002689 RMS(Int)= 0.00155652 Iteration 8 RMS(Cart)= 0.00001542 RMS(Int)= 0.00156903 Iteration 9 RMS(Cart)= 0.00000887 RMS(Int)= 0.00157618 Iteration 10 RMS(Cart)= 0.00000511 RMS(Int)= 0.00158026 Iteration 11 RMS(Cart)= 0.00000295 RMS(Int)= 0.00158259 Iteration 12 RMS(Cart)= 0.00000171 RMS(Int)= 0.00158392 Iteration 13 RMS(Cart)= 0.00000099 RMS(Int)= 0.00158468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56362 -0.01715 -0.04562 0.01416 -0.03392 2.52970 R2 2.07923 -0.00103 -0.01969 0.01034 -0.00935 2.06988 R3 2.03824 0.01706 0.00858 0.01199 0.02586 2.06410 R4 4.15739 0.02576 -0.00002 0.00000 0.00000 4.15738 R5 3.68360 0.01841 0.17022 0.10006 0.28228 3.96587 R6 2.04049 0.01497 0.01556 0.01450 0.03497 2.07546 R7 2.07670 -0.00024 -0.01422 0.01027 -0.00395 2.07275 R8 4.15739 0.02389 -0.00001 0.00000 0.00000 4.15739 R9 3.79732 0.01538 0.24509 0.09387 0.34425 4.14157 R10 4.36260 0.01017 0.22623 0.05545 0.29017 4.65277 R11 3.51689 0.01708 0.15409 0.10553 0.26815 3.78504 R12 3.60337 0.01588 0.19176 0.11307 0.31222 3.91560 R13 4.47343 0.00786 0.18979 0.07666 0.27359 4.74702 R14 2.56658 -0.01179 -0.02977 0.00586 -0.03075 2.53584 R15 2.07940 0.00075 0.00433 0.00290 0.00724 2.08663 R16 2.05179 0.01097 0.01013 0.00626 0.02012 2.07191 R17 2.71581 0.00134 0.08499 -0.08596 0.00150 2.71731 R18 2.08912 -0.00272 -0.00724 -0.01151 -0.01875 2.07037 R19 2.55711 -0.00637 0.00720 -0.01443 -0.01716 2.53995 R20 2.08850 -0.00256 -0.00219 -0.01469 -0.01688 2.07161 R21 2.04552 0.01451 0.02510 -0.00066 0.02730 2.07282 R22 2.08563 -0.00035 0.01497 -0.01061 0.00435 2.08998 A1 2.12784 -0.00066 -0.03733 0.00860 -0.02453 2.10332 A2 2.11713 0.00040 0.00586 0.00174 0.00185 2.11898 A3 1.79853 0.00027 -0.05631 -0.02570 -0.07856 1.71997 A4 2.03598 0.00029 0.02888 -0.01169 0.01501 2.05098 A5 1.45565 0.00099 0.02957 -0.00946 0.01702 1.47267 A6 1.51070 -0.00163 0.08596 0.05313 0.13462 1.64531 A7 2.12635 0.00176 0.01282 -0.01122 -0.01462 2.11172 A8 2.12996 -0.00074 -0.04164 0.00698 -0.03255 2.09741 A9 1.91541 0.00024 0.00762 -0.01027 -0.00310 1.91231 A10 1.75936 -0.00055 -0.02470 -0.01557 -0.03034 1.72901 A11 2.02005 -0.00081 0.02142 0.00172 0.02873 2.04878 A12 1.55204 -0.00240 0.09862 0.05623 0.14623 1.69827 A13 1.80622 0.00058 0.00332 -0.02174 -0.02335 1.78287 A14 1.50010 0.00111 0.01227 -0.01891 -0.01086 1.48923 A15 1.87771 -0.00319 -0.07455 -0.05609 -0.12771 1.75000 A16 1.62390 0.00101 -0.08251 -0.05717 -0.13660 1.48730 A17 1.81495 -0.00163 -0.07703 -0.05636 -0.13107 1.68387 A18 1.79367 -0.00004 0.04073 -0.00900 0.03371 1.82737 A19 1.96647 -0.00149 -0.01581 -0.03780 -0.05647 1.91001 A20 1.68645 -0.00252 -0.02092 -0.04160 -0.05743 1.62902 A21 1.64515 -0.00222 0.13044 0.05125 0.17607 1.82122 A22 2.08972 0.00177 -0.03577 0.01541 -0.02312 2.06660 A23 2.19002 -0.00277 0.00052 -0.01773 -0.02974 2.16027 A24 1.97831 0.00186 0.01007 0.00168 0.00816 1.98647 A25 1.81979 -0.00071 -0.02794 0.00368 -0.02669 1.79310 A26 1.94658 -0.00255 -0.03495 -0.02940 -0.06012 1.88646 A27 2.14840 0.00183 -0.05192 0.00876 -0.04430 2.10410 A28 2.11409 -0.00263 -0.00200 0.01224 0.00918 2.12326 A29 2.02041 0.00082 0.05356 -0.02152 0.03301 2.05341 A30 1.77406 0.00025 -0.01455 0.01202 -0.00596 1.76810 A31 1.97267 -0.00228 -0.03485 -0.03066 -0.06192 1.91075 A32 2.14142 0.00388 -0.03677 0.00555 -0.03608 2.10535 A33 2.02391 -0.00006 0.04442 -0.01546 0.03170 2.05562 A34 2.11675 -0.00377 -0.00897 0.00976 0.00123 2.11798 A35 1.58947 -0.00098 0.09253 0.05597 0.14677 1.73625 A36 1.73876 -0.00168 -0.05016 -0.05773 -0.10690 1.63187 A37 2.21868 -0.00568 -0.00872 -0.02542 -0.04547 2.17321 A38 2.08033 0.00388 -0.00763 0.01560 0.00563 2.08596 A39 1.96504 0.00222 -0.00040 0.01106 0.01653 1.98157 A40 1.53966 0.00165 -0.09061 -0.04793 -0.13635 1.40330 D1 3.02308 0.00164 -0.09702 -0.02666 -0.12059 2.90249 D2 0.01221 -0.00034 -0.00207 -0.00284 -0.00541 0.00680 D3 -2.10190 -0.00081 0.01963 0.03228 0.05421 -2.04769 D4 -1.59317 -0.00116 0.00860 0.02819 0.03185 -1.56132 D5 -0.04428 0.00116 -0.03674 -0.00377 -0.04029 -0.08456 D6 -3.05515 -0.00082 0.05821 0.02006 0.07489 -2.98026 D7 1.11393 -0.00129 0.07991 0.05518 0.13451 1.24844 D8 1.62265 -0.00164 0.06888 0.05109 0.11215 1.73481 D9 -1.68390 0.00284 -0.10697 -0.05204 -0.15243 -1.83633 D10 1.58842 0.00087 -0.01202 -0.02821 -0.03725 1.55117 D11 -0.52569 0.00040 0.00968 0.00691 0.02237 -0.50332 D12 -0.01697 0.00004 -0.00135 0.00282 0.00001 -0.01696 D13 -1.11198 -0.00159 -0.05752 -0.03689 -0.08906 -1.20104 D14 -1.69593 0.00059 -0.00248 -0.01535 -0.02071 -1.71664 D15 2.10011 -0.00200 0.00083 -0.01595 -0.00948 2.09063 D16 1.51615 0.00017 0.05587 0.00559 0.05887 1.57503 D17 0.68897 -0.00224 -0.07150 -0.03446 -0.09719 0.59178 D18 0.10502 -0.00006 -0.01645 -0.01292 -0.02884 0.07618 D19 1.93701 0.00059 0.04496 0.02851 0.06292 1.99993 D20 -2.22910 0.00011 0.01243 0.03529 0.04151 -2.18759 D21 -0.18104 0.00054 0.02078 0.01606 0.04013 -0.14092 D22 1.10252 0.00170 0.11773 0.04097 0.15310 1.25562 D23 -2.16206 0.00355 0.02626 0.01900 0.03679 -2.12526 D24 -0.67885 0.00366 0.08514 0.02518 0.09827 -0.58058 D25 -0.81596 0.00124 -0.03880 0.00248 -0.03898 -0.85493 D26 -3.08879 0.00000 -0.01366 0.01423 0.00178 -3.08701 D27 -3.11519 0.00159 0.00577 0.01552 0.01795 -3.09724 D28 0.89516 0.00035 0.03091 0.02726 0.05870 0.95386 D29 0.91218 -0.00011 0.03642 0.02382 0.05551 0.96769 D30 3.09346 -0.00127 0.06159 -0.00386 0.05742 -3.13230 D31 -0.18959 0.00054 0.02131 0.01744 0.04184 -0.14775 D32 -2.16409 -0.00137 0.00658 0.00076 0.01671 -2.14738 D33 -0.88402 -0.00033 -0.05189 -0.03710 -0.08359 -0.96761 D34 -3.07650 0.00065 -0.07786 0.00440 -0.07373 3.13295 D35 0.97866 -0.00126 0.01039 0.00873 0.02226 1.00092 D36 -2.13598 -0.00168 0.03527 0.03359 0.07147 -2.06451 D37 -3.10939 -0.00207 0.00030 -0.03919 -0.03995 3.13385 D38 0.05916 -0.00249 0.02518 -0.01432 0.00927 0.06843 D39 -0.22325 0.00251 -0.16494 -0.04185 -0.20219 -0.42544 D40 2.94530 0.00209 -0.14006 -0.01699 -0.15298 2.79232 D41 -0.00771 0.00013 0.00242 0.00244 0.00468 -0.00303 D42 0.93742 0.00363 -0.01252 0.03756 0.02111 0.95853 D43 -2.15435 0.00283 0.03077 0.04075 0.06886 -2.08549 D44 -0.97868 -0.00347 -0.00487 -0.02222 -0.02386 -1.00254 D45 -0.03355 0.00003 -0.01981 0.01289 -0.00743 -0.04098 D46 -3.12532 -0.00077 0.02348 0.01609 0.04031 -3.08501 D47 2.13730 -0.00312 -0.02874 -0.04540 -0.07144 2.06586 D48 3.08243 0.00038 -0.04368 -0.01028 -0.05501 3.02742 D49 -0.00934 -0.00042 -0.00039 -0.00709 -0.00726 -0.01661 D50 0.20316 -0.00108 0.15156 0.03024 0.17490 0.37807 D51 3.11941 0.00173 0.02993 0.03926 0.07087 -3.09290 D52 -2.99084 -0.00011 0.10654 0.02617 0.12623 -2.86461 D53 -0.07459 0.00269 -0.01509 0.03519 0.02220 -0.05239 D54 0.10437 0.00005 -0.01576 -0.01127 -0.02686 0.07751 D55 -1.48928 0.00093 -0.14657 -0.03966 -0.17537 -1.66465 D56 1.86518 -0.00198 -0.03124 -0.04905 -0.07619 1.78899 Item Value Threshold Converged? Maximum Force 0.013660 0.000450 NO RMS Force 0.003455 0.000300 NO Maximum Displacement 0.328010 0.001800 NO RMS Displacement 0.066534 0.001200 NO Predicted change in Energy=-1.491153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862680 -2.858003 -1.768371 2 6 0 -2.524471 -2.851351 -1.734207 3 1 0 -4.414929 -3.803585 -1.742809 4 1 0 -4.431608 -1.946568 -1.965017 5 1 0 -1.956946 -1.944023 -1.981007 6 1 0 -1.969515 -3.796258 -1.686631 7 6 0 -1.838951 -1.819647 0.083934 8 6 0 -2.534050 -0.672028 0.106862 9 1 0 -0.736066 -1.765846 0.082148 10 1 0 -2.234836 -2.779198 0.436994 11 6 0 -3.971887 -0.687997 0.100603 12 1 0 -2.036170 0.302768 0.059819 13 6 0 -4.643449 -1.849786 0.024354 14 1 0 -4.493380 0.275621 0.065242 15 1 0 -4.227599 -2.827187 0.298077 16 1 0 -5.748218 -1.838273 -0.025888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338661 0.000000 3 H 1.095335 2.116756 0.000000 4 H 1.092274 2.123458 1.870339 0.000000 5 H 2.124239 1.098289 3.091341 2.474714 0.000000 6 H 2.114493 1.096855 2.446071 3.092047 1.875524 7 C 2.933376 2.199997 3.729432 3.306989 2.072045 8 C 3.171789 2.852906 4.094587 3.085103 2.512015 9 H 3.793803 2.770534 4.584417 4.228542 2.403935 10 H 2.742211 2.191622 3.248649 3.359871 2.573221 11 C 2.865994 3.184594 3.647101 2.462140 3.157640 12 H 4.082755 3.661343 5.076426 3.859741 3.036333 13 C 2.199992 2.930142 2.644318 2.002958 3.353751 14 H 3.685040 4.110057 4.462637 3.010630 3.943025 15 H 2.098648 2.651680 2.270168 2.436946 3.336175 16 H 2.762490 3.786452 2.930517 2.346361 4.267014 6 7 8 9 10 6 H 0.000000 7 C 2.656866 0.000000 8 C 3.646386 1.341908 0.000000 9 H 2.961848 1.104198 2.104708 0.000000 10 H 2.369512 1.096410 2.153759 1.843667 0.000000 11 C 4.106701 2.414607 1.437939 3.410665 2.739275 12 H 4.456068 2.131694 1.095594 2.443344 3.111309 13 C 3.723728 2.805293 2.417330 3.908712 2.614478 14 H 5.100897 3.381788 2.176866 4.276129 3.817216 15 H 3.158656 2.601275 2.747613 3.655663 1.998175 16 H 4.568410 3.910853 3.421787 5.013839 3.666531 11 12 13 14 15 11 C 0.000000 12 H 2.174921 0.000000 13 C 1.344084 3.381220 0.000000 14 H 1.096250 2.457366 2.131090 0.000000 15 H 2.163451 3.828283 1.096891 3.122863 0.000000 16 H 2.120021 4.286106 1.105971 2.459974 1.842603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.546221 0.670287 -0.268424 2 6 0 -1.548383 -0.668318 -0.256447 3 1 0 -2.242032 1.233194 0.363036 4 1 0 -0.962017 1.232040 -1.000682 5 1 0 -1.024354 -1.241679 -1.032906 6 1 0 -2.253699 -1.212766 0.383238 7 6 0 0.395074 -1.401822 0.468077 8 6 0 1.304019 -0.721083 -0.246856 9 1 0 0.411063 -2.505022 0.423954 10 1 0 -0.104431 -1.001526 1.358230 11 6 0 1.319149 0.716686 -0.230730 12 1 0 2.009591 -1.229561 -0.913146 13 6 0 0.394920 1.403465 0.462594 14 1 0 2.045914 1.227214 -0.873333 15 1 0 -0.186949 0.994019 1.297431 16 1 0 0.395571 2.508793 0.424895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861560 3.6254525 2.3227914 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1916946337 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.125600864067 A.U. after 16 cycles Convg = 0.5360D-08 -V/T = 1.0059 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 0.004131469 -0.012303471 -0.030132835 2 6 0.001268346 -0.009887562 -0.033505021 3 1 -0.004563223 -0.000307283 0.003349337 4 1 -0.005047422 0.000935946 -0.017027080 5 1 0.003750655 -0.002239065 -0.010038166 6 1 0.004287165 0.001144107 0.004181478 7 6 0.029878669 0.005981996 0.043989222 8 6 -0.017106697 0.008121288 0.002754363 9 1 -0.000794274 -0.003818380 -0.006078533 10 1 -0.000667836 -0.003098361 0.000851000 11 6 0.012692961 0.005949855 0.001103456 12 1 0.001252861 0.003165823 -0.002768019 13 6 -0.030856441 0.006771315 0.042374300 14 1 -0.000976495 0.002863453 -0.001687059 15 1 -0.000001447 -0.001620404 0.006448720 16 1 0.002751709 -0.001659256 -0.003815164 ------------------------------------------------------------------- Cartesian Forces: Max 0.043989222 RMS 0.013835437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017788331 RMS 0.004730598 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.73D-02 DEPred=-1.49D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1340D+00 Trust test= 1.16D+00 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01947 0.02588 0.02888 0.03176 Eigenvalues --- 0.03385 0.03936 0.04713 0.05062 0.05138 Eigenvalues --- 0.05381 0.05707 0.06405 0.07324 0.07824 Eigenvalues --- 0.08390 0.08883 0.10264 0.10793 0.11501 Eigenvalues --- 0.11789 0.12375 0.12696 0.13581 0.15569 Eigenvalues --- 0.17170 0.24533 0.26206 0.26436 0.27977 Eigenvalues --- 0.33103 0.33315 0.33872 0.33894 0.33930 Eigenvalues --- 0.33979 0.42660 0.47106 0.55572 0.69346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.93559690D-03 EMin= 1.28739193D-02 Quartic linear search produced a step of 0.33197. Iteration 1 RMS(Cart)= 0.04034661 RMS(Int)= 0.00243520 Iteration 2 RMS(Cart)= 0.00161987 RMS(Int)= 0.00193902 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00193902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193902 Iteration 1 RMS(Cart)= 0.00032685 RMS(Int)= 0.00041688 Iteration 2 RMS(Cart)= 0.00018463 RMS(Int)= 0.00046523 Iteration 3 RMS(Cart)= 0.00010465 RMS(Int)= 0.00052732 Iteration 4 RMS(Cart)= 0.00005950 RMS(Int)= 0.00056994 Iteration 5 RMS(Cart)= 0.00003393 RMS(Int)= 0.00059593 Iteration 6 RMS(Cart)= 0.00001941 RMS(Int)= 0.00061118 Iteration 7 RMS(Cart)= 0.00001113 RMS(Int)= 0.00061999 Iteration 8 RMS(Cart)= 0.00000639 RMS(Int)= 0.00062505 Iteration 9 RMS(Cart)= 0.00000368 RMS(Int)= 0.00062794 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00062959 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00063054 Iteration 12 RMS(Cart)= 0.00000071 RMS(Int)= 0.00063108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52970 0.01779 -0.01126 0.03262 0.02075 2.55045 R2 2.06988 0.00264 -0.00310 0.00555 0.00244 2.07233 R3 2.06410 0.00633 0.00859 -0.00287 0.00737 2.07147 R4 4.15738 0.01669 0.00000 0.00000 0.00000 4.15739 R5 3.96587 0.01371 0.09371 0.09572 0.19427 4.16014 R6 2.07546 0.00204 0.01161 -0.00925 0.00416 2.07963 R7 2.07275 0.00136 -0.00131 0.00200 0.00069 2.07344 R8 4.15739 0.01541 0.00000 0.00000 0.00000 4.15739 R9 4.14157 0.00901 0.11428 0.07291 0.18921 4.33077 R10 4.65277 0.00790 0.09633 0.02597 0.12597 4.77874 R11 3.78504 0.01202 0.08902 0.10780 0.20048 3.98552 R12 3.91560 0.01032 0.10365 0.09563 0.20181 4.11741 R13 4.74702 0.00754 0.09083 0.05740 0.15108 4.89810 R14 2.53584 0.01522 -0.01021 0.03503 0.02145 2.55728 R15 2.08663 -0.00097 0.00240 -0.00232 0.00008 2.08671 R16 2.07191 0.00127 0.00668 0.00094 0.00849 2.08040 R17 2.71731 0.00404 0.00050 0.02427 0.02538 2.74269 R18 2.07037 0.00350 -0.00622 0.01159 0.00537 2.07574 R19 2.53995 0.01134 -0.00570 0.03492 0.02500 2.56495 R20 2.07161 0.00304 -0.00560 0.01090 0.00529 2.07691 R21 2.07282 0.00327 0.00906 -0.00338 0.00661 2.07943 R22 2.08998 -0.00259 0.00145 -0.00542 -0.00398 2.08601 A1 2.10332 0.00330 -0.00814 0.00964 0.00231 2.10563 A2 2.11898 -0.00137 0.00061 0.00870 0.00618 2.12516 A3 1.71997 0.00337 -0.02608 0.01426 -0.01080 1.70917 A4 2.05098 -0.00184 0.00498 -0.02302 -0.01811 2.03287 A5 1.47267 -0.00135 0.00565 -0.03440 -0.02869 1.44398 A6 1.64531 -0.00265 0.04469 0.04764 0.08996 1.73528 A7 2.11172 -0.00121 -0.00485 0.00238 -0.00911 2.10262 A8 2.09741 0.00361 -0.01081 0.01154 0.00109 2.09850 A9 1.91231 0.00173 -0.00103 0.00232 0.00156 1.91387 A10 1.72901 0.00291 -0.01007 0.00537 -0.00077 1.72825 A11 2.04878 -0.00177 0.00954 -0.01834 -0.00604 2.04273 A12 1.69827 -0.00283 0.04854 0.04184 0.08757 1.78585 A13 1.78287 -0.00405 -0.00775 -0.03264 -0.04279 1.74009 A14 1.48923 -0.00270 -0.00361 -0.03096 -0.03597 1.45326 A15 1.75000 0.00018 -0.04239 -0.05164 -0.09283 1.65717 A16 1.48730 0.00191 -0.04535 -0.04938 -0.09253 1.39477 A17 1.68387 0.00189 -0.04351 -0.04896 -0.09163 1.59225 A18 1.82737 -0.00660 0.01119 -0.03367 -0.02261 1.80476 A19 1.91001 -0.00189 -0.01875 -0.03666 -0.05646 1.85355 A20 1.62902 -0.00058 -0.01906 -0.04005 -0.05678 1.57224 A21 1.82122 -0.00365 0.05845 0.02894 0.08525 1.90647 A22 2.06660 0.00633 -0.00768 0.02739 0.01796 2.08455 A23 2.16027 -0.00201 -0.00987 -0.00951 -0.02224 2.13803 A24 1.98647 -0.00043 0.00271 -0.00490 -0.00119 1.98528 A25 1.79310 0.00081 -0.00886 -0.00264 -0.01308 1.78002 A26 1.88646 -0.00090 -0.01996 -0.03111 -0.04954 1.83692 A27 2.10410 0.00574 -0.01471 0.01425 -0.00083 2.10328 A28 2.12326 -0.00326 0.00305 -0.00623 -0.00390 2.11937 A29 2.05341 -0.00247 0.01096 -0.00977 0.00108 2.05449 A30 1.76810 0.00142 -0.00198 0.00327 0.00001 1.76811 A31 1.91075 -0.00134 -0.02055 -0.03266 -0.05241 1.85833 A32 2.10535 0.00591 -0.01198 0.01490 0.00106 2.10641 A33 2.05562 -0.00261 0.01053 -0.01113 0.00037 2.05599 A34 2.11798 -0.00324 0.00041 -0.00413 -0.00343 2.11455 A35 1.73625 -0.00112 0.04873 0.04403 0.09144 1.82768 A36 1.63187 0.00009 -0.03549 -0.03992 -0.07426 1.55760 A37 2.17321 -0.00338 -0.01509 -0.01936 -0.03641 2.13680 A38 2.08596 0.00463 0.00187 0.02554 0.02583 2.11180 A39 1.98157 0.00056 0.00549 0.00570 0.01395 1.99552 A40 1.40330 0.00187 -0.04527 -0.04217 -0.08648 1.31683 D1 2.90249 0.00209 -0.04003 -0.02713 -0.06613 2.83636 D2 0.00680 -0.00068 -0.00180 -0.00345 -0.00565 0.00115 D3 -2.04769 0.00080 0.01800 0.03068 0.04980 -1.99789 D4 -1.56132 0.00021 0.01057 0.02775 0.03658 -1.52474 D5 -0.08456 0.00158 -0.01337 0.01109 -0.00215 -0.08671 D6 -2.98026 -0.00120 0.02486 0.03477 0.05833 -2.92193 D7 1.24844 0.00028 0.04465 0.06890 0.11378 1.36222 D8 1.73481 -0.00030 0.03723 0.06597 0.10056 1.83537 D9 -1.83633 0.00294 -0.05060 -0.05768 -0.10567 -1.94199 D10 1.55117 0.00016 -0.01237 -0.03400 -0.04519 1.50598 D11 -0.50332 0.00164 0.00743 0.00014 0.01026 -0.49306 D12 -0.01696 0.00105 0.00000 -0.00280 -0.00296 -0.01991 D13 -1.20104 0.00091 -0.02957 -0.04379 -0.07038 -1.27142 D14 -1.71664 -0.00215 -0.00688 -0.05098 -0.05878 -1.77543 D15 2.09063 -0.00002 -0.00315 -0.00936 -0.01056 2.08007 D16 1.57503 -0.00309 0.01954 -0.01656 0.00104 1.57606 D17 0.59178 0.00293 -0.03226 0.00568 -0.02191 0.56987 D18 0.07618 -0.00013 -0.00957 -0.00151 -0.01031 0.06587 D19 1.99993 -0.00134 0.02089 0.02048 0.03883 2.03876 D20 -2.18759 0.00175 0.01378 0.02584 0.03875 -2.14885 D21 -0.14092 0.00004 0.01332 -0.00189 0.01224 -0.12867 D22 1.25562 -0.00225 0.05082 0.02141 0.06872 1.32433 D23 -2.12526 0.00118 0.01221 0.00235 0.01110 -2.11416 D24 -0.58058 -0.00354 0.03262 -0.01326 0.01394 -0.56664 D25 -0.85493 0.00346 -0.01294 0.00329 -0.00992 -0.86485 D26 -3.08701 0.00117 0.00059 0.01400 0.01366 -3.07335 D27 -3.09724 0.00070 0.00596 0.00857 0.01368 -3.08356 D28 0.95386 -0.00159 0.01949 0.01928 0.03726 0.99112 D29 0.96769 0.00051 0.01843 0.01306 0.02864 0.99634 D30 -3.13230 -0.00239 0.01906 -0.01417 0.00472 -3.12758 D31 -0.14775 -0.00002 0.01389 -0.00146 0.01304 -0.13472 D32 -2.14738 -0.00045 0.00555 -0.00517 0.00554 -2.14184 D33 -0.96761 -0.00084 -0.02775 -0.01190 -0.03667 -1.00428 D34 3.13295 0.00204 -0.02448 0.01670 -0.00799 3.12496 D35 1.00092 -0.00101 0.00739 0.00098 0.00930 1.01022 D36 -2.06451 -0.00108 0.02373 0.02908 0.05383 -2.01068 D37 3.13385 -0.00467 -0.01326 -0.05630 -0.07053 3.06332 D38 0.06843 -0.00474 0.00308 -0.02820 -0.02600 0.04243 D39 -0.42544 0.00643 -0.06712 -0.01988 -0.08568 -0.51112 D40 2.79232 0.00636 -0.05078 0.00823 -0.04115 2.75117 D41 -0.00303 -0.00046 0.00155 -0.00220 -0.00120 -0.00423 D42 0.95853 0.00210 0.00701 0.03773 0.04247 1.00100 D43 -2.08549 0.00155 0.02286 0.04200 0.06339 -2.02211 D44 -1.00254 -0.00236 -0.00792 -0.02146 -0.02796 -1.03051 D45 -0.04098 0.00020 -0.00247 0.01847 0.01570 -0.02528 D46 -3.08501 -0.00034 0.01338 0.02274 0.03662 -3.04838 D47 2.06586 -0.00235 -0.02371 -0.04837 -0.07109 1.99477 D48 3.02742 0.00022 -0.01826 -0.00843 -0.02742 3.00000 D49 -0.01661 -0.00033 -0.00241 -0.00416 -0.00650 -0.02311 D50 0.37807 -0.00400 0.05806 0.00388 0.05966 0.43773 D51 -3.09290 0.00301 0.02353 0.05020 0.07548 -3.01742 D52 -2.86461 -0.00337 0.04190 -0.00088 0.03826 -2.82635 D53 -0.05239 0.00364 0.00737 0.04544 0.05408 0.00168 D54 0.07751 -0.00003 -0.00892 -0.00099 -0.00944 0.06808 D55 -1.66465 0.00707 -0.05822 0.02381 -0.02847 -1.69311 D56 1.78899 -0.00032 -0.02529 -0.02377 -0.04610 1.74289 Item Value Threshold Converged? Maximum Force 0.020059 0.000450 NO RMS Force 0.003575 0.000300 NO Maximum Displacement 0.190853 0.001800 NO RMS Displacement 0.040442 0.001200 NO Predicted change in Energy=-6.852065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868679 -2.821521 -1.772852 2 6 0 -2.519478 -2.820230 -1.738322 3 1 0 -4.428125 -3.763513 -1.725265 4 1 0 -4.439684 -1.927439 -2.048836 5 1 0 -1.953649 -1.935684 -2.067713 6 1 0 -1.967813 -3.765691 -1.663091 7 6 0 -1.827309 -1.839498 0.105330 8 6 0 -2.527903 -0.681913 0.126955 9 1 0 -0.725434 -1.805841 0.041378 10 1 0 -2.218191 -2.775560 0.533095 11 6 0 -3.979108 -0.698583 0.112786 12 1 0 -2.027379 0.292211 0.042599 13 6 0 -4.657801 -1.872253 0.048178 14 1 0 -4.502109 0.265372 0.040850 15 1 0 -4.228023 -2.822527 0.399072 16 1 0 -5.754070 -1.888692 -0.080062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349643 0.000000 3 H 1.096629 2.129057 0.000000 4 H 1.096173 2.140253 1.864403 0.000000 5 H 2.130490 1.100492 3.095361 2.486120 0.000000 6 H 2.125275 1.097220 2.461098 3.104531 1.874259 7 C 2.942639 2.199997 3.717143 3.387132 2.178837 8 C 3.159883 2.837557 4.066671 3.152825 2.591964 9 H 3.768689 2.723033 4.545703 4.263734 2.444103 10 H 2.836126 2.291747 3.310596 3.510086 2.745829 11 C 2.841600 3.171515 3.601922 2.528800 3.222962 12 H 4.047415 3.619549 5.033669 3.888465 3.069588 13 C 2.199994 2.943241 2.602829 2.109049 3.434161 14 H 3.635884 4.076423 4.399608 3.029704 3.973077 15 H 2.201450 2.736345 2.332017 2.615002 3.470490 16 H 2.700075 3.752356 2.824850 2.367527 4.289075 6 7 8 9 10 6 H 0.000000 7 C 2.618639 0.000000 8 C 3.609383 1.353256 0.000000 9 H 2.879189 1.104242 2.125896 0.000000 10 H 2.422040 1.100901 2.155047 1.846743 0.000000 11 C 4.075071 2.435566 1.451370 3.437661 2.755236 12 H 4.402215 2.141996 1.098435 2.469187 3.112590 13 C 3.708044 2.831259 2.441225 3.932934 2.646282 14 H 5.057227 3.404290 2.191404 4.307342 3.834822 15 H 3.201660 2.610758 2.747122 3.664658 2.014843 16 H 4.512743 3.931443 3.450699 5.030784 3.696612 11 12 13 14 15 11 C 0.000000 12 H 2.189942 0.000000 13 C 1.357313 3.406473 0.000000 14 H 1.099052 2.474876 2.143300 0.000000 15 H 2.157558 3.830339 1.100389 3.120668 0.000000 16 H 2.145703 4.319677 1.103866 2.494398 1.852144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.535265 0.669133 -0.267300 2 6 0 -1.535203 -0.680439 -0.253501 3 1 0 -2.202708 1.234837 0.393830 4 1 0 -1.034484 1.238113 -1.059181 5 1 0 -1.096701 -1.247051 -1.088815 6 1 0 -2.206524 -1.226104 0.421383 7 6 0 0.404754 -1.412923 0.481360 8 6 0 1.302048 -0.721712 -0.259176 9 1 0 0.368632 -2.513705 0.401831 10 1 0 -0.010772 -1.022588 1.423147 11 6 0 1.305616 0.729599 -0.246670 12 1 0 1.970475 -1.228095 -0.968641 13 6 0 0.392090 1.418307 0.483708 14 1 0 1.992517 1.246404 -0.931502 15 1 0 -0.099144 0.989618 1.370145 16 1 0 0.314474 2.516785 0.407275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4682075 3.6391549 2.3270433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6957045833 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.117464973839 A.U. after 12 cycles Convg = 0.7041D-08 -V/T = 1.0055 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 0.008444619 -0.007839874 -0.024460897 2 6 -0.006441792 -0.005299856 -0.028170184 3 1 -0.003024444 0.000394093 0.004524042 4 1 -0.001571469 -0.000703752 -0.011858253 5 1 0.002314930 -0.002720860 -0.004905726 6 1 0.003328979 0.001696984 0.004930325 7 6 0.018077317 0.009724083 0.036966044 8 6 -0.026437025 -0.001288334 -0.000025977 9 1 -0.002476404 -0.002175402 -0.004427977 10 1 -0.000513617 -0.001329972 -0.003615033 11 6 0.019870688 -0.003899151 0.000636982 12 1 -0.000654625 0.000788783 -0.002376823 13 6 -0.013938143 0.012570766 0.033811564 14 1 0.000889020 0.000454365 -0.001897141 15 1 -0.001240406 -0.000468182 0.002057028 16 1 0.003372372 0.000096309 -0.001187974 ------------------------------------------------------------------- Cartesian Forces: Max 0.036966044 RMS 0.011468018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016761785 RMS 0.003408287 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.14D-03 DEPred=-6.85D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 2.4000D+00 1.9055D+00 Trust test= 1.19D+00 RLast= 6.35D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00933 0.01912 0.02613 0.02960 0.03198 Eigenvalues --- 0.03456 0.03972 0.04597 0.04980 0.05251 Eigenvalues --- 0.05520 0.05983 0.06665 0.07199 0.07964 Eigenvalues --- 0.08100 0.08613 0.09753 0.10703 0.11358 Eigenvalues --- 0.11599 0.12277 0.12559 0.13330 0.15295 Eigenvalues --- 0.17149 0.24500 0.25990 0.26427 0.28480 Eigenvalues --- 0.33104 0.33204 0.33875 0.33896 0.33926 Eigenvalues --- 0.34063 0.43744 0.52371 0.58032 0.69521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93318556D-03 EMin= 9.32953469D-03 Quartic linear search produced a step of 1.08615. Iteration 1 RMS(Cart)= 0.05607345 RMS(Int)= 0.01453502 Iteration 2 RMS(Cart)= 0.01144740 RMS(Int)= 0.00289015 Iteration 3 RMS(Cart)= 0.00005816 RMS(Int)= 0.00288966 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00288966 Iteration 1 RMS(Cart)= 0.00019361 RMS(Int)= 0.00023419 Iteration 2 RMS(Cart)= 0.00011252 RMS(Int)= 0.00026115 Iteration 3 RMS(Cart)= 0.00006544 RMS(Int)= 0.00029692 Iteration 4 RMS(Cart)= 0.00003807 RMS(Int)= 0.00032224 Iteration 5 RMS(Cart)= 0.00002216 RMS(Int)= 0.00033810 Iteration 6 RMS(Cart)= 0.00001291 RMS(Int)= 0.00034765 Iteration 7 RMS(Cart)= 0.00000752 RMS(Int)= 0.00035329 Iteration 8 RMS(Cart)= 0.00000438 RMS(Int)= 0.00035660 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00035853 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00035966 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00036032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55045 0.00392 0.02254 -0.00769 0.01609 2.56654 R2 2.07233 0.00140 0.00266 -0.00212 0.00053 2.07286 R3 2.07147 0.00121 0.00800 -0.00934 -0.00047 2.07100 R4 4.15739 0.01214 0.00000 0.00000 0.00000 4.15738 R5 4.16014 0.00894 0.21100 0.07889 0.29296 4.45310 R6 2.07963 -0.00147 0.00452 -0.00890 -0.00175 2.07788 R7 2.07344 0.00055 0.00075 -0.00347 -0.00272 2.07073 R8 4.15739 0.01155 0.00000 0.00000 0.00000 4.15739 R9 4.33077 0.00474 0.20551 0.04047 0.24690 4.57767 R10 4.77874 0.00421 0.13682 0.02961 0.16961 4.94835 R11 3.98552 0.01011 0.21775 0.11060 0.33105 4.31657 R12 4.11741 0.00803 0.21919 0.08516 0.30390 4.42130 R13 4.89810 0.00461 0.16410 0.02867 0.19428 5.09238 R14 2.55728 0.00275 0.02329 -0.00992 0.00892 2.56621 R15 2.08671 -0.00228 0.00009 -0.01001 -0.00992 2.07680 R16 2.08040 -0.00165 0.00922 -0.00727 0.00225 2.08265 R17 2.74269 -0.01676 0.02757 -0.07151 -0.04519 2.69750 R18 2.07574 0.00058 0.00583 -0.00283 0.00300 2.07875 R19 2.56495 -0.00243 0.02715 -0.01707 0.00494 2.56989 R20 2.07691 0.00010 0.00575 -0.00325 0.00250 2.07941 R21 2.07943 0.00046 0.00718 -0.00672 0.00070 2.08013 R22 2.08601 -0.00321 -0.00432 -0.00926 -0.01358 2.07242 A1 2.10563 0.00321 0.00251 0.00794 0.00892 2.11454 A2 2.12516 -0.00181 0.00671 -0.00236 -0.00042 2.12473 A3 1.70917 0.00104 -0.01173 -0.00874 -0.02046 1.68871 A4 2.03287 -0.00108 -0.01967 -0.00554 -0.02242 2.01045 A5 1.44398 -0.00066 -0.03116 -0.04026 -0.06967 1.37431 A6 1.73528 -0.00157 0.09771 0.04792 0.14359 1.87886 A7 2.10262 -0.00035 -0.00989 0.01372 -0.00379 2.09883 A8 2.09850 0.00363 0.00118 0.00345 0.00329 2.10179 A9 1.91387 -0.00086 0.00169 -0.00686 -0.00530 1.90857 A10 1.72825 0.00092 -0.00084 -0.00981 -0.00755 1.72070 A11 2.04273 -0.00219 -0.00657 -0.01413 -0.01506 2.02768 A12 1.78585 -0.00224 0.09512 0.03714 0.13068 1.91652 A13 1.74009 -0.00290 -0.04647 -0.04324 -0.09343 1.64666 A14 1.45326 -0.00217 -0.03907 -0.04107 -0.08096 1.37231 A15 1.65717 -0.00048 -0.10083 -0.04664 -0.14712 1.51005 A16 1.39477 0.00150 -0.10050 -0.04772 -0.14479 1.24998 A17 1.59225 0.00030 -0.09952 -0.04294 -0.14202 1.45023 A18 1.80476 -0.00405 -0.02456 -0.02708 -0.05324 1.75152 A19 1.85355 -0.00170 -0.06132 -0.03177 -0.09442 1.75913 A20 1.57224 -0.00108 -0.06167 -0.03658 -0.09483 1.47741 A21 1.90647 -0.00425 0.09259 0.01352 0.10373 2.01020 A22 2.08455 0.00397 0.01950 0.00723 0.02043 2.10499 A23 2.13803 -0.00021 -0.02416 0.00084 -0.02335 2.11468 A24 1.98528 -0.00057 -0.00130 0.00865 0.01324 1.99852 A25 1.78002 0.00171 -0.01420 0.00620 -0.01025 1.76977 A26 1.83692 -0.00107 -0.05380 -0.03141 -0.08443 1.75249 A27 2.10328 0.00536 -0.00090 0.00343 0.00172 2.10500 A28 2.11937 -0.00254 -0.00423 0.00054 -0.00454 2.11482 A29 2.05449 -0.00272 0.00117 -0.00457 -0.00405 2.05044 A30 1.76811 0.00142 0.00001 0.00696 0.00589 1.77400 A31 1.85833 -0.00129 -0.05693 -0.03623 -0.09400 1.76433 A32 2.10641 0.00461 0.00115 0.00012 -0.00111 2.10530 A33 2.05599 -0.00272 0.00040 -0.00526 -0.00418 2.05181 A34 2.11455 -0.00174 -0.00372 0.00519 0.00255 2.11709 A35 1.82768 -0.00211 0.09931 0.03221 0.12858 1.95626 A36 1.55760 0.00004 -0.08066 -0.02308 -0.10130 1.45631 A37 2.13680 -0.00090 -0.03954 0.00881 -0.02884 2.10797 A38 2.11180 0.00144 0.02806 -0.01106 0.01245 2.12424 A39 1.99552 0.00057 0.01515 0.00672 0.02474 2.02025 A40 1.31683 0.00209 -0.09393 -0.03345 -0.12612 1.19071 D1 2.83636 0.00315 -0.07183 0.00913 -0.06351 2.77285 D2 0.00115 -0.00060 -0.00614 0.00006 -0.00675 -0.00560 D3 -1.99789 0.00156 0.05409 0.06088 0.11741 -1.88048 D4 -1.52474 0.00091 0.03973 0.05310 0.09141 -1.43333 D5 -0.08671 0.00152 -0.00233 0.00959 0.00624 -0.08047 D6 -2.92193 -0.00223 0.06335 0.00051 0.06300 -2.85892 D7 1.36222 -0.00007 0.12358 0.06134 0.18716 1.54939 D8 1.83537 -0.00072 0.10922 0.05355 0.16116 1.99653 D9 -1.94199 0.00331 -0.11477 -0.04214 -0.15631 -2.09831 D10 1.50598 -0.00044 -0.04908 -0.05122 -0.09955 1.40642 D11 -0.49306 0.00172 0.01115 0.00960 0.02461 -0.46845 D12 -0.01991 0.00108 -0.00321 0.00182 -0.00140 -0.02131 D13 -1.27142 0.00042 -0.07645 -0.02654 -0.09855 -1.36998 D14 -1.77543 0.00072 -0.06385 -0.01817 -0.08493 -1.86036 D15 2.08007 -0.00166 -0.01147 -0.02769 -0.03624 2.04382 D16 1.57606 -0.00137 0.00113 -0.01932 -0.02262 1.55344 D17 0.56987 -0.00001 -0.02380 -0.00506 -0.02003 0.54984 D18 0.06587 0.00029 -0.01120 0.00331 -0.00641 0.05946 D19 2.03876 -0.00287 0.04218 -0.00211 0.04118 2.07995 D20 -2.14885 0.00025 0.04209 0.00299 0.04880 -2.10004 D21 -0.12867 -0.00083 0.01330 -0.01052 0.00232 -0.12635 D22 1.32433 -0.00259 0.07464 0.01388 0.08518 1.40951 D23 -2.11416 0.00203 0.01206 0.02548 0.03377 -2.08039 D24 -0.56664 -0.00204 0.01515 -0.00554 0.00053 -0.56610 D25 -0.86485 0.00318 -0.01077 -0.01961 -0.02817 -0.89302 D26 -3.07335 0.00162 0.01483 0.00284 0.01308 -3.06027 D27 -3.08356 0.00103 0.01486 0.00465 0.01936 -3.06420 D28 0.99112 -0.00052 0.04047 0.02710 0.06061 1.05173 D29 0.99634 0.00136 0.03111 0.01238 0.03869 1.03503 D30 -3.12758 -0.00159 0.00513 -0.00603 -0.00086 -3.12844 D31 -0.13472 -0.00082 0.01416 -0.00987 0.00351 -0.13120 D32 -2.14184 -0.00119 0.00602 -0.01379 0.00054 -2.14130 D33 -1.00428 -0.00041 -0.03983 0.00124 -0.03310 -1.03738 D34 3.12496 0.00231 -0.00868 0.01712 0.00825 3.13321 D35 1.01022 0.00054 0.01010 0.02670 0.03759 1.04781 D36 -2.01068 -0.00034 0.05847 0.03302 0.09326 -1.91741 D37 3.06332 -0.00248 -0.07661 -0.03049 -0.10923 2.95409 D38 0.04243 -0.00336 -0.02824 -0.02417 -0.05356 -0.01114 D39 -0.51112 0.00611 -0.09306 0.01731 -0.07670 -0.58782 D40 2.75117 0.00524 -0.04469 0.02364 -0.02103 2.73014 D41 -0.00423 -0.00046 -0.00130 -0.00235 -0.00496 -0.00919 D42 1.00100 0.00269 0.04612 0.04060 0.08353 1.08453 D43 -2.02211 0.00144 0.06885 0.03984 0.10684 -1.91527 D44 -1.03051 -0.00274 -0.03037 -0.03302 -0.06145 -1.09195 D45 -0.02528 0.00042 0.01705 0.00993 0.02704 0.00176 D46 -3.04838 -0.00083 0.03978 0.00916 0.05035 -2.99803 D47 1.99477 -0.00191 -0.07721 -0.03880 -0.11517 1.87960 D48 3.00000 0.00125 -0.02978 0.00416 -0.02668 2.97332 D49 -0.02311 0.00000 -0.00706 0.00339 -0.00337 -0.02648 D50 0.43773 -0.00397 0.06480 -0.00828 0.05682 0.49455 D51 -3.01742 0.00049 0.08198 0.01032 0.09538 -2.92204 D52 -2.82635 -0.00273 0.04156 -0.00822 0.03216 -2.79419 D53 0.00168 0.00174 0.05873 0.01039 0.07072 0.07240 D54 0.06808 0.00028 -0.01025 0.00338 -0.00586 0.06222 D55 -1.69311 0.00385 -0.03092 0.00914 -0.01596 -1.70907 D56 1.74289 -0.00051 -0.05007 -0.00533 -0.05099 1.69190 Item Value Threshold Converged? Maximum Force 0.018519 0.000450 NO RMS Force 0.002531 0.000300 NO Maximum Displacement 0.275297 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-5.732725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874658 -2.751044 -1.786148 2 6 0 -2.516989 -2.754511 -1.749973 3 1 0 -4.447544 -3.680431 -1.680059 4 1 0 -4.438703 -1.897730 -2.179540 5 1 0 -1.948968 -1.921637 -2.188969 6 1 0 -1.968080 -3.692201 -1.607946 7 6 0 -1.835978 -1.873624 0.147460 8 6 0 -2.542676 -0.714021 0.145764 9 1 0 -0.748050 -1.866105 -0.007930 10 1 0 -2.219203 -2.774282 0.653973 11 6 0 -3.969744 -0.732629 0.118163 12 1 0 -2.044746 0.255978 0.000082 13 6 0 -4.646879 -1.911765 0.095143 14 1 0 -4.488814 0.227510 -0.021570 15 1 0 -4.214261 -2.818606 0.544753 16 1 0 -5.719465 -1.956263 -0.129101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358156 0.000000 3 H 1.096910 2.142255 0.000000 4 H 1.095924 2.147461 1.851373 0.000000 5 H 2.135056 1.099566 3.097616 2.489868 0.000000 6 H 2.133676 1.095781 2.480540 3.106578 1.863559 7 C 2.943624 2.199998 3.663967 3.491374 2.339653 8 C 3.107399 2.785333 3.970106 3.225388 2.694774 9 H 3.704167 2.636878 4.446802 4.282267 2.490426 10 H 2.948773 2.422400 3.351763 3.704500 2.980327 11 C 2.776588 3.112625 3.485890 2.618553 3.289396 12 H 3.947326 3.514079 4.908322 3.888476 3.089195 13 C 2.199993 2.941276 2.513812 2.284232 3.534966 14 H 3.516065 3.970884 4.245502 3.029190 3.970802 15 H 2.356479 2.854927 2.397279 2.884469 3.661877 16 H 2.603996 3.676993 2.644997 2.418280 4.296615 6 7 8 9 10 6 H 0.000000 7 C 2.531032 0.000000 8 C 3.503601 1.357978 0.000000 9 H 2.717195 1.098995 2.138130 0.000000 10 H 2.453959 1.102090 2.146529 1.851268 0.000000 11 C 3.968019 2.419852 1.427456 3.417598 2.742232 12 H 4.263771 2.144879 1.100025 2.486909 3.104913 13 C 3.639564 2.811646 2.421740 3.900458 2.636254 14 H 4.922888 3.388344 2.168395 4.286808 3.823383 15 H 3.231503 2.589800 2.717107 3.636941 1.998538 16 H 4.390143 3.894199 3.422091 4.973708 3.678885 11 12 13 14 15 11 C 0.000000 12 H 2.167234 0.000000 13 C 1.359928 3.388103 0.000000 14 H 1.100376 2.444331 2.148280 0.000000 15 H 2.143145 3.802174 1.100757 3.110454 0.000000 16 H 2.149405 4.291184 1.096680 2.508970 1.861008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.516440 0.661498 -0.260725 2 6 0 -1.506360 -0.696526 -0.244703 3 1 0 -2.107840 1.233208 0.464950 4 1 0 -1.168480 1.230375 -1.130410 5 1 0 -1.215141 -1.259021 -1.143500 6 1 0 -2.089165 -1.246981 0.502340 7 6 0 0.437089 -1.402363 0.506822 8 6 0 1.278582 -0.696016 -0.291342 9 1 0 0.324856 -2.488182 0.379586 10 1 0 0.142068 -1.025507 1.499568 11 6 0 1.259163 0.731295 -0.285251 12 1 0 1.872528 -1.192273 -1.073014 13 6 0 0.399185 1.408990 0.521329 14 1 0 1.859471 1.251879 -1.046467 15 1 0 0.052783 0.970814 1.469841 16 1 0 0.221606 2.484411 0.400319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209255 3.7018017 2.3943999 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8750813593 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.110644500277 A.U. after 13 cycles Convg = 0.4799D-08 -V/T = 1.0052 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 0.007351278 -0.005460882 -0.015342005 2 6 -0.008184865 -0.003741920 -0.019439320 3 1 -0.001404364 -0.000237460 0.004375527 4 1 -0.000446561 0.000872013 -0.005542046 5 1 0.001743566 -0.000424226 0.000382362 6 1 0.002842337 0.000267997 0.004493939 7 6 0.013199442 0.003807552 0.023154335 8 6 -0.009791025 0.002312156 -0.001903287 9 1 0.000113577 -0.000685338 -0.001013936 10 1 0.000176730 -0.002125334 -0.006305277 11 6 0.005760873 0.001418446 0.002198574 12 1 0.000323982 0.000384966 -0.001560717 13 6 -0.007876880 0.005249888 0.018320057 14 1 -0.000252494 -0.000143464 -0.001833682 15 1 -0.002380767 -0.001910895 -0.001935823 16 1 -0.001174828 0.000416500 0.001951298 ------------------------------------------------------------------- Cartesian Forces: Max 0.023154335 RMS 0.006812983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008489603 RMS 0.002106803 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.82D-03 DEPred=-5.73D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 9.44D-01 DXNew= 3.2046D+00 2.8310D+00 Trust test= 1.19D+00 RLast= 9.44D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00901 0.01822 0.02682 0.03061 0.03227 Eigenvalues --- 0.03542 0.04002 0.04315 0.04838 0.05377 Eigenvalues --- 0.05781 0.06331 0.06915 0.07127 0.07523 Eigenvalues --- 0.08161 0.08856 0.09612 0.10603 0.11047 Eigenvalues --- 0.11409 0.12261 0.12526 0.13316 0.15166 Eigenvalues --- 0.16978 0.24244 0.25422 0.26147 0.28768 Eigenvalues --- 0.33104 0.33168 0.33877 0.33905 0.33944 Eigenvalues --- 0.34141 0.44087 0.51236 0.57919 0.69990 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.08812302D-03 EMin= 9.01165033D-03 Quartic linear search produced a step of 0.21065. Iteration 1 RMS(Cart)= 0.02401194 RMS(Int)= 0.00066810 Iteration 2 RMS(Cart)= 0.00039433 RMS(Int)= 0.00054708 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00054708 Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00002881 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00003125 Iteration 5 RMS(Cart)= 0.00000224 RMS(Int)= 0.00003277 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003367 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00003421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56654 0.00200 0.00339 0.00386 0.00747 2.57401 R2 2.07286 0.00136 0.00011 0.00418 0.00429 2.07715 R3 2.07100 0.00191 -0.00010 0.00953 0.00963 2.08063 R4 4.15738 0.00842 0.00000 0.00000 0.00000 4.15739 R5 4.45310 0.00362 0.06171 -0.00409 0.05805 4.51115 R6 2.07788 -0.00030 -0.00037 0.00579 0.00594 2.08382 R7 2.07073 0.00178 -0.00057 0.00567 0.00509 2.07582 R8 4.15739 0.00849 0.00000 0.00000 0.00000 4.15740 R9 4.57767 0.00081 0.05201 -0.04765 0.00455 4.58222 R10 4.94835 0.00237 0.03573 -0.01235 0.02373 4.97207 R11 4.31657 0.00531 0.06974 0.02074 0.09067 4.40724 R12 4.42130 0.00378 0.06402 -0.00112 0.06235 4.48366 R13 5.09238 0.00196 0.04093 -0.02261 0.01846 5.11084 R14 2.56621 0.00523 0.00188 0.01105 0.01229 2.57849 R15 2.07680 0.00025 -0.00209 0.00064 -0.00145 2.07535 R16 2.08265 -0.00149 0.00047 0.00115 0.00159 2.08424 R17 2.69750 -0.00163 -0.00952 -0.00270 -0.01243 2.68507 R18 2.07875 0.00069 0.00063 0.00323 0.00386 2.08261 R19 2.56989 0.00229 0.00104 0.00671 0.00694 2.57683 R20 2.07941 0.00023 0.00053 0.00175 0.00227 2.08168 R21 2.08013 0.00023 0.00015 0.00181 0.00180 2.08193 R22 2.07242 0.00073 -0.00286 0.00267 -0.00019 2.07223 A1 2.11454 0.00166 0.00188 0.00655 0.00822 2.12277 A2 2.12473 -0.00169 -0.00009 -0.00462 -0.00611 2.11863 A3 1.68871 0.00262 -0.00431 0.02701 0.02257 1.71128 A4 2.01045 0.00029 -0.00472 -0.00077 -0.00433 2.00612 A5 1.37431 -0.00135 -0.01468 -0.04235 -0.05662 1.31769 A6 1.87886 -0.00191 0.03025 0.00834 0.03825 1.91711 A7 2.09883 0.00047 -0.00080 0.00732 0.00536 2.10419 A8 2.10179 0.00203 0.00069 0.01221 0.01241 2.11420 A9 1.90857 0.00077 -0.00112 0.00396 0.00273 1.91131 A10 1.72070 0.00196 -0.00159 0.00678 0.00554 1.72624 A11 2.02768 -0.00149 -0.00317 -0.01079 -0.01283 2.01484 A12 1.91652 -0.00257 0.02753 0.00166 0.02879 1.94531 A13 1.64666 -0.00231 -0.01968 -0.03000 -0.05019 1.59647 A14 1.37231 -0.00227 -0.01705 -0.03547 -0.05249 1.31982 A15 1.51005 0.00091 -0.03099 -0.01747 -0.04860 1.46145 A16 1.24998 0.00167 -0.03050 -0.00976 -0.03967 1.21031 A17 1.45023 0.00138 -0.02992 -0.00906 -0.03913 1.41110 A18 1.75152 -0.00314 -0.01122 -0.02218 -0.03358 1.71794 A19 1.75913 0.00075 -0.01989 -0.00166 -0.02179 1.73735 A20 1.47741 0.00066 -0.01998 -0.00929 -0.02873 1.44868 A21 2.01020 -0.00408 0.02185 -0.02573 -0.00430 2.00590 A22 2.10499 0.00157 0.00430 0.00928 0.01165 2.11663 A23 2.11468 0.00134 -0.00492 0.00734 0.00195 2.11663 A24 1.99852 -0.00079 0.00279 0.00221 0.00559 2.00411 A25 1.76977 0.00056 -0.00216 0.00840 0.00588 1.77565 A26 1.75249 -0.00040 -0.01779 -0.01327 -0.03102 1.72147 A27 2.10500 0.00336 0.00036 0.01930 0.01961 2.12461 A28 2.11482 -0.00224 -0.00096 -0.01074 -0.01181 2.10302 A29 2.05044 -0.00102 -0.00085 -0.00879 -0.00982 2.04062 A30 1.77400 -0.00028 0.00124 -0.00332 -0.00246 1.77154 A31 1.76433 -0.00034 -0.01980 -0.01530 -0.03533 1.72900 A32 2.10530 0.00260 -0.00023 0.01869 0.01823 2.12353 A33 2.05181 -0.00084 -0.00088 -0.00862 -0.00966 2.04214 A34 2.11709 -0.00171 0.00054 -0.01159 -0.01085 2.10625 A35 1.95626 -0.00237 0.02708 -0.00329 0.02324 1.97951 A36 1.45631 0.00212 -0.02134 0.02278 0.00154 1.45785 A37 2.10797 0.00047 -0.00607 0.01033 0.00459 2.11256 A38 2.12424 0.00043 0.00262 -0.00871 -0.00666 2.11759 A39 2.02025 -0.00041 0.00521 -0.00326 0.00212 2.02238 A40 1.19071 0.00251 -0.02657 0.00166 -0.02491 1.16580 D1 2.77285 0.00237 -0.01338 0.02423 0.01057 2.78343 D2 -0.00560 -0.00054 -0.00142 -0.00147 -0.00309 -0.00869 D3 -1.88048 0.00074 0.02473 0.02744 0.05260 -1.82788 D4 -1.43333 0.00084 0.01926 0.03504 0.05421 -1.37912 D5 -0.08047 0.00122 0.00132 0.01942 0.02044 -0.06003 D6 -2.85892 -0.00169 0.01327 -0.00627 0.00678 -2.85215 D7 1.54939 -0.00041 0.03943 0.02264 0.06246 1.61185 D8 1.99653 -0.00031 0.03395 0.03023 0.06408 2.06061 D9 -2.09831 0.00239 -0.03293 -0.00909 -0.04216 -2.14047 D10 1.40642 -0.00053 -0.02097 -0.03479 -0.05582 1.35060 D11 -0.46845 0.00076 0.00518 -0.00588 -0.00014 -0.46859 D12 -0.02131 0.00085 -0.00029 0.00172 0.00148 -0.01983 D13 -1.36998 -0.00008 -0.02076 -0.01786 -0.03787 -1.40785 D14 -1.86036 -0.00062 -0.01789 -0.02663 -0.04523 -1.90559 D15 2.04382 -0.00140 -0.00763 -0.02358 -0.03061 2.01321 D16 1.55344 -0.00195 -0.00476 -0.03236 -0.03797 1.51547 D17 0.54984 0.00091 -0.00422 0.02121 0.01868 0.56852 D18 0.05946 0.00036 -0.00135 0.01244 0.01132 0.07078 D19 2.07995 -0.00221 0.00868 -0.01548 -0.00579 2.07415 D20 -2.10004 -0.00096 0.01028 -0.01401 -0.00250 -2.10255 D21 -0.12635 -0.00086 0.00049 -0.02655 -0.02667 -0.15302 D22 1.40951 -0.00162 0.01794 -0.00720 0.01058 1.42009 D23 -2.08039 0.00186 0.00711 0.02188 0.02834 -2.05204 D24 -0.56610 -0.00249 0.00011 -0.02218 -0.02387 -0.58997 D25 -0.89302 0.00200 -0.00593 0.01220 0.00702 -0.88600 D26 -3.06027 0.00115 0.00276 0.01065 0.01261 -3.04767 D27 -3.06420 0.00059 0.00408 0.01165 0.01564 -3.04856 D28 1.05173 -0.00025 0.01277 0.01010 0.02122 1.07296 D29 1.03503 0.00099 0.00815 0.00780 0.01524 1.05027 D30 -3.12844 -0.00015 -0.00018 -0.00824 -0.00809 -3.13654 D31 -0.13120 -0.00085 0.00074 -0.02681 -0.02654 -0.15774 D32 -2.14130 -0.00109 0.00011 -0.03206 -0.03115 -2.17245 D33 -1.03738 0.00011 -0.00697 0.00495 -0.00131 -1.03869 D34 3.13321 0.00116 0.00174 0.01616 0.01776 -3.13221 D35 1.04781 -0.00061 0.00792 -0.00147 0.00680 1.05461 D36 -1.91741 -0.00120 0.01965 0.00090 0.02101 -1.89640 D37 2.95409 -0.00123 -0.02301 -0.01511 -0.03851 2.91557 D38 -0.01114 -0.00181 -0.01128 -0.01273 -0.02430 -0.03544 D39 -0.58782 0.00488 -0.01616 0.04090 0.02467 -0.56315 D40 2.73014 0.00430 -0.00443 0.04327 0.03888 2.76903 D41 -0.00919 -0.00028 -0.00105 -0.00307 -0.00423 -0.01342 D42 1.08453 0.00081 0.01759 0.00777 0.02495 1.10947 D43 -1.91527 0.00064 0.02251 0.02076 0.04293 -1.87234 D44 -1.09195 -0.00124 -0.01294 -0.01446 -0.02705 -1.11900 D45 0.00176 -0.00014 0.00570 -0.00361 0.00213 0.00389 D46 -2.99803 -0.00031 0.01061 0.00937 0.02011 -2.97792 D47 1.87960 -0.00081 -0.02426 -0.01708 -0.04111 1.83850 D48 2.97332 0.00029 -0.00562 -0.00623 -0.01193 2.96139 D49 -0.02648 0.00011 -0.00071 0.00675 0.00605 -0.02043 D50 0.49455 -0.00250 0.01197 -0.00304 0.00891 0.50346 D51 -2.92204 -0.00038 0.02009 -0.01073 0.00951 -2.91253 D52 -2.79419 -0.00223 0.00677 -0.01614 -0.00951 -2.80371 D53 0.07240 -0.00010 0.01490 -0.02384 -0.00891 0.06348 D54 0.06222 0.00038 -0.00123 0.01276 0.01161 0.07383 D55 -1.70907 0.00364 -0.00336 0.02858 0.02554 -1.68353 D56 1.69190 0.00152 -0.01074 0.03683 0.02633 1.71824 Item Value Threshold Converged? Maximum Force 0.005738 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.086544 0.001800 NO RMS Displacement 0.024147 0.001200 NO Predicted change in Energy=-1.331453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871981 -2.726672 -1.780315 2 6 0 -2.510233 -2.731389 -1.749437 3 1 0 -4.454885 -3.647890 -1.639696 4 1 0 -4.432849 -1.883841 -2.213105 5 1 0 -1.936094 -1.910849 -2.211010 6 1 0 -1.949305 -3.659436 -1.574115 7 6 0 -1.815637 -1.884293 0.158431 8 6 0 -2.549456 -0.734011 0.145551 9 1 0 -0.733871 -1.872596 -0.030656 10 1 0 -2.189441 -2.796411 0.653177 11 6 0 -3.969916 -0.754065 0.117567 12 1 0 -2.060779 0.239227 -0.023432 13 6 0 -4.669298 -1.924601 0.106731 14 1 0 -4.480522 0.207340 -0.051131 15 1 0 -4.260058 -2.835224 0.572627 16 1 0 -5.740432 -1.946651 -0.127084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362106 0.000000 3 H 1.099179 2.152600 0.000000 4 H 1.101020 2.151692 1.855035 0.000000 5 H 2.144463 1.102710 3.112558 2.496902 0.000000 6 H 2.146916 1.098476 2.506465 3.119141 1.861012 7 C 2.949048 2.199999 3.648172 3.531852 2.372649 8 C 3.070623 2.753549 3.912602 3.229943 2.704540 9 H 3.693032 2.616715 4.425678 4.294840 2.490129 10 H 2.959339 2.424808 3.333844 3.752497 3.008649 11 C 2.739110 3.086452 3.420145 2.631109 3.301037 12 H 3.894053 3.464919 4.842905 3.863781 3.069832 13 C 2.199994 2.959363 2.462865 2.332211 3.583645 14 H 3.459599 3.924591 4.169772 3.008229 3.952963 15 H 2.387200 2.909407 2.364900 2.948778 3.742180 16 H 2.613946 3.698922 2.614352 2.462763 4.337858 6 7 8 9 10 6 H 0.000000 7 C 2.484093 0.000000 8 C 3.446091 1.364479 0.000000 9 H 2.655625 1.098230 2.150296 0.000000 10 H 2.400690 1.102934 2.154248 1.854656 0.000000 11 C 3.922479 2.433105 1.420877 3.427108 2.761909 12 H 4.197216 2.145345 1.102067 2.494099 3.112788 13 C 3.637755 2.854414 2.431613 3.938168 2.684836 14 H 4.866056 3.394180 2.157277 4.285318 3.842866 15 H 3.259971 2.655376 2.742927 3.704673 2.072547 16 H 4.404563 3.935660 3.424493 5.008037 3.733689 11 12 13 14 15 11 C 0.000000 12 H 2.156690 0.000000 13 C 1.363601 3.391676 0.000000 14 H 1.101580 2.420112 2.146097 0.000000 15 H 2.149997 3.826796 1.101712 3.113659 0.000000 16 H 2.148684 4.281197 1.096578 2.496561 1.862971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.465854 -0.729501 -0.258185 2 6 0 1.525669 0.631195 -0.242008 3 1 0 1.988533 -1.338379 0.492994 4 1 0 1.138132 -1.278483 -1.154546 5 1 0 1.299076 1.213223 -1.150780 6 1 0 2.094481 1.165557 0.531011 7 6 0 -0.374225 1.441192 0.515820 8 6 0 -1.224793 0.749575 -0.296585 9 1 0 -0.187907 2.513057 0.365814 10 1 0 -0.094316 1.057350 1.511199 11 6 0 -1.272400 -0.670499 -0.292908 12 1 0 -1.769961 1.264984 -1.103864 13 6 0 -0.473019 -1.411491 0.526439 14 1 0 -1.866678 -1.153121 -1.084985 15 1 0 -0.129027 -1.014843 1.494999 16 1 0 -0.354850 -2.492168 0.382715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3319032 3.7631979 2.4066836 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8115723145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.108959598911 A.U. after 16 cycles Convg = 0.6517D-08 -V/T = 1.0051 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 0.008888785 -0.004852448 -0.015590083 2 6 -0.009696281 -0.004310274 -0.017912140 3 1 0.000461081 0.000631232 0.002908174 4 1 0.001380864 -0.001455575 -0.002573996 5 1 -0.000483641 -0.001531906 0.001484752 6 1 0.000439320 0.000969486 0.003005791 7 6 0.003811518 0.007839708 0.018508223 8 6 0.000390166 -0.002527524 -0.001260135 9 1 0.000062747 0.000585460 0.000723487 10 1 0.000191886 -0.000390509 -0.005199295 11 6 -0.000006311 -0.001614477 0.002147676 12 1 0.000429880 -0.000348051 -0.000787449 13 6 -0.002640478 0.007794246 0.016639463 14 1 -0.000524383 -0.000257660 -0.001207037 15 1 -0.001632974 -0.000637329 -0.002695930 16 1 -0.001072178 0.000105622 0.001808501 ------------------------------------------------------------------- Cartesian Forces: Max 0.018508223 RMS 0.005841294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008364681 RMS 0.001758902 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.68D-03 DEPred=-1.33D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 4.7611D+00 8.7202D-01 Trust test= 1.27D+00 RLast= 2.91D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00904 0.01827 0.02641 0.02706 0.03108 Eigenvalues --- 0.03254 0.03682 0.04054 0.04784 0.05351 Eigenvalues --- 0.05666 0.06194 0.06738 0.07127 0.07448 Eigenvalues --- 0.08047 0.08927 0.09852 0.10513 0.10930 Eigenvalues --- 0.11360 0.12230 0.12740 0.13285 0.15224 Eigenvalues --- 0.16930 0.24214 0.25391 0.26005 0.29402 Eigenvalues --- 0.33109 0.33143 0.33878 0.33898 0.33923 Eigenvalues --- 0.34209 0.44549 0.52268 0.57805 0.76475 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.61967400D-04 EMin= 9.04144707D-03 Quartic linear search produced a step of 0.50781. Iteration 1 RMS(Cart)= 0.01691926 RMS(Int)= 0.00033429 Iteration 2 RMS(Cart)= 0.00022845 RMS(Int)= 0.00022906 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022906 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001010 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001096 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57401 -0.00484 0.00379 -0.00644 -0.00268 2.57133 R2 2.07715 -0.00040 0.00218 -0.00174 0.00044 2.07759 R3 2.08063 -0.00135 0.00489 -0.00644 -0.00138 2.07925 R4 4.15739 0.00756 0.00000 0.00000 0.00000 4.15739 R5 4.51115 0.00288 0.02948 -0.01541 0.01437 4.52553 R6 2.08382 -0.00226 0.00302 -0.00709 -0.00399 2.07983 R7 2.07582 -0.00011 0.00259 -0.00105 0.00154 2.07735 R8 4.15740 0.00836 0.00000 0.00000 0.00000 4.15739 R9 4.58222 0.00096 0.00231 -0.04326 -0.04073 4.54150 R10 4.97207 0.00247 0.01205 0.00910 0.02121 4.99328 R11 4.40724 0.00453 0.04604 0.01152 0.05750 4.46475 R12 4.48366 0.00328 0.03166 -0.00460 0.02682 4.51048 R13 5.11084 0.00142 0.00937 -0.01268 -0.00323 5.10761 R14 2.57849 -0.00333 0.00624 -0.00720 -0.00099 2.57750 R15 2.07535 -0.00006 -0.00073 -0.00034 -0.00108 2.07428 R16 2.08424 -0.00187 0.00081 -0.00700 -0.00623 2.07801 R17 2.68507 -0.00004 -0.00631 -0.00014 -0.00642 2.67865 R18 2.08261 0.00000 0.00196 0.00084 0.00280 2.08541 R19 2.57683 -0.00244 0.00353 -0.00450 -0.00116 2.57567 R20 2.08168 0.00020 0.00116 0.00191 0.00306 2.08475 R21 2.08193 -0.00094 0.00092 -0.00530 -0.00457 2.07736 R22 2.07223 0.00066 -0.00010 0.00211 0.00201 2.07425 A1 2.12277 0.00023 0.00418 -0.00184 0.00234 2.12511 A2 2.11863 -0.00043 -0.00310 0.00139 -0.00245 2.11618 A3 1.71128 0.00104 0.01146 0.00084 0.01219 1.72347 A4 2.00612 0.00051 -0.00220 0.00449 0.00292 2.00904 A5 1.31769 -0.00050 -0.02875 -0.02326 -0.05184 1.26584 A6 1.91711 -0.00153 0.01943 0.00651 0.02574 1.94285 A7 2.10419 0.00097 0.00272 0.00788 0.01036 2.11455 A8 2.11420 0.00043 0.00630 0.00014 0.00600 2.12020 A9 1.91131 -0.00012 0.00139 -0.00133 -0.00006 1.91125 A10 1.72624 0.00084 0.00281 -0.00372 -0.00078 1.72546 A11 2.01484 -0.00063 -0.00652 -0.00082 -0.00726 2.00758 A12 1.94531 -0.00249 0.01462 0.00123 0.01548 1.96079 A13 1.59647 -0.00066 -0.02548 -0.01922 -0.04468 1.55179 A14 1.31982 -0.00083 -0.02666 -0.02138 -0.04791 1.27191 A15 1.46145 0.00102 -0.02468 -0.00552 -0.03023 1.43122 A16 1.21031 0.00181 -0.02015 -0.00454 -0.02454 1.18577 A17 1.41110 0.00148 -0.01987 0.00124 -0.01872 1.39238 A18 1.71794 -0.00074 -0.01705 -0.00317 -0.02010 1.69784 A19 1.73735 0.00080 -0.01106 0.00683 -0.00434 1.73301 A20 1.44868 0.00095 -0.01459 0.00562 -0.00895 1.43973 A21 2.00590 -0.00421 -0.00218 -0.02294 -0.02521 1.98069 A22 2.11663 -0.00022 0.00591 -0.00459 0.00055 2.11719 A23 2.11663 0.00167 0.00099 0.00777 0.00802 2.12466 A24 2.00411 -0.00050 0.00284 0.00262 0.00494 2.00905 A25 1.77565 -0.00051 0.00298 0.00338 0.00628 1.78193 A26 1.72147 0.00009 -0.01575 -0.00383 -0.01957 1.70190 A27 2.12461 0.00107 0.00996 -0.00335 0.00657 2.13118 A28 2.10302 -0.00142 -0.00600 -0.00209 -0.00803 2.09498 A29 2.04062 0.00047 -0.00499 0.00628 0.00126 2.04189 A30 1.77154 -0.00080 -0.00125 -0.00257 -0.00407 1.76747 A31 1.72900 0.00009 -0.01794 -0.00706 -0.02500 1.70400 A32 2.12353 0.00068 0.00926 -0.00260 0.00671 2.13023 A33 2.04214 0.00041 -0.00491 0.00449 -0.00065 2.04149 A34 2.10625 -0.00101 -0.00551 -0.00295 -0.00843 2.09781 A35 1.97951 -0.00279 0.01180 -0.01023 0.00139 1.98089 A36 1.45785 0.00165 0.00078 0.01770 0.01842 1.47627 A37 2.11256 0.00080 0.00233 0.01033 0.01262 2.12518 A38 2.11759 0.00005 -0.00338 -0.00425 -0.00752 2.11007 A39 2.02238 -0.00053 0.00108 -0.00863 -0.00765 2.01473 A40 1.16580 0.00245 -0.01265 0.00678 -0.00600 1.15980 D1 2.78343 0.00217 0.00537 0.02555 0.03086 2.81429 D2 -0.00869 -0.00031 -0.00157 0.00134 -0.00035 -0.00905 D3 -1.82788 0.00040 0.02671 0.02678 0.05355 -1.77433 D4 -1.37912 0.00016 0.02753 0.02850 0.05607 -1.32305 D5 -0.06003 0.00085 0.01038 0.00836 0.01866 -0.04137 D6 -2.85215 -0.00163 0.00344 -0.01585 -0.01255 -2.86470 D7 1.61185 -0.00092 0.03172 0.00959 0.04135 1.65320 D8 2.06061 -0.00116 0.03254 0.01131 0.04387 2.10448 D9 -2.14047 0.00221 -0.02141 -0.00129 -0.02276 -2.16322 D10 1.35060 -0.00027 -0.02835 -0.02550 -0.05397 1.29663 D11 -0.46859 0.00044 -0.00007 -0.00006 -0.00006 -0.46865 D12 -0.01983 0.00020 0.00075 0.00166 0.00245 -0.01737 D13 -1.40785 -0.00044 -0.01923 -0.00344 -0.02257 -1.43042 D14 -1.90559 0.00035 -0.02297 -0.00208 -0.02528 -1.93087 D15 2.01321 -0.00164 -0.01555 -0.01857 -0.03399 1.97922 D16 1.51547 -0.00086 -0.01928 -0.01721 -0.03670 1.47877 D17 0.56852 -0.00058 0.00949 0.00392 0.01384 0.58236 D18 0.07078 0.00021 0.00575 0.00528 0.01112 0.08191 D19 2.07415 -0.00124 -0.00294 -0.00652 -0.00894 2.06521 D20 -2.10255 -0.00123 -0.00127 -0.00886 -0.00959 -2.11213 D21 -0.15302 -0.00063 -0.01354 -0.01157 -0.02570 -0.17872 D22 1.42009 -0.00029 0.00537 -0.00122 0.00444 1.42453 D23 -2.05204 0.00223 0.01439 0.02174 0.03603 -2.01601 D24 -0.58997 -0.00004 -0.01212 -0.00279 -0.01537 -0.60534 D25 -0.88600 0.00045 0.00356 -0.00776 -0.00387 -0.88987 D26 -3.04767 0.00067 0.00640 -0.00395 0.00260 -3.04507 D27 -3.04856 0.00031 0.00794 0.00098 0.00871 -3.03985 D28 1.07296 0.00053 0.01078 0.00479 0.01518 1.08814 D29 1.05027 -0.00009 0.00774 -0.00064 0.00700 1.05727 D30 -3.13654 0.00013 -0.00411 0.00104 -0.00275 -3.13929 D31 -0.15774 -0.00054 -0.01348 -0.01063 -0.02432 -0.18206 D32 -2.17245 -0.00043 -0.01582 -0.00792 -0.02402 -2.19647 D33 -1.03869 0.00089 -0.00067 0.00809 0.00732 -1.03137 D34 -3.13221 0.00052 0.00902 0.00167 0.01054 -3.12167 D35 1.05461 0.00004 0.00345 0.00922 0.01286 1.06747 D36 -1.89640 -0.00076 0.01067 0.00320 0.01400 -1.88240 D37 2.91557 0.00044 -0.01956 0.01384 -0.00573 2.90984 D38 -0.03544 -0.00036 -0.01234 0.00782 -0.00460 -0.04004 D39 -0.56315 0.00377 0.01253 0.03504 0.04784 -0.51530 D40 2.76903 0.00297 0.01975 0.02902 0.04898 2.81800 D41 -0.01342 -0.00007 -0.00215 -0.00133 -0.00337 -0.01679 D42 1.10947 0.00058 0.01267 -0.00082 0.01184 1.12131 D43 -1.87234 0.00015 0.02180 0.00690 0.02863 -1.84371 D44 -1.11900 -0.00067 -0.01373 -0.00656 -0.02019 -1.13919 D45 0.00389 -0.00002 0.00108 -0.00606 -0.00499 -0.00109 D46 -2.97792 -0.00045 0.01021 0.00166 0.01181 -2.96611 D47 1.83850 -0.00009 -0.02087 -0.00158 -0.02229 1.81621 D48 2.96139 0.00056 -0.00606 -0.00107 -0.00708 2.95430 D49 -0.02043 0.00013 0.00307 0.00665 0.00971 -0.01072 D50 0.50346 -0.00243 0.00452 -0.00863 -0.00437 0.49910 D51 -2.91253 -0.00108 0.00483 -0.02111 -0.01649 -2.92902 D52 -2.80371 -0.00185 -0.00483 -0.01595 -0.02093 -2.82463 D53 0.06348 -0.00050 -0.00453 -0.02844 -0.03305 0.03043 D54 0.07383 0.00013 0.00590 0.00463 0.01037 0.08420 D55 -1.68353 0.00177 0.01297 0.00524 0.01799 -1.66555 D56 1.71824 0.00042 0.01337 0.01663 0.02969 1.74792 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.072055 0.001800 NO RMS Displacement 0.016978 0.001200 NO Predicted change in Energy=-6.508288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868348 -2.710288 -1.780585 2 6 0 -2.507953 -2.714064 -1.752515 3 1 0 -4.453387 -3.623735 -1.601566 4 1 0 -4.427533 -1.879504 -2.236384 5 1 0 -1.926549 -1.904500 -2.219308 6 1 0 -1.940717 -3.631607 -1.540869 7 6 0 -1.810456 -1.890722 0.164668 8 6 0 -2.552075 -0.746248 0.141296 9 1 0 -0.730612 -1.874724 -0.031639 10 1 0 -2.187038 -2.814600 0.627095 11 6 0 -3.969178 -0.767160 0.116171 12 1 0 -2.062203 0.225736 -0.040630 13 6 0 -4.675456 -1.932875 0.112608 14 1 0 -4.480418 0.191926 -0.073135 15 1 0 -4.281597 -2.849538 0.574182 16 1 0 -5.751235 -1.939459 -0.105287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360689 0.000000 3 H 1.099411 2.152905 0.000000 4 H 1.100292 2.148350 1.856342 0.000000 5 H 2.147639 1.100600 3.118058 2.501167 0.000000 6 H 2.149896 1.099289 2.513415 3.120554 1.855634 7 C 2.947985 2.199997 3.620497 3.551657 2.386841 8 C 3.046909 2.731441 3.864257 3.233415 2.702829 9 H 3.688139 2.612442 4.402586 4.304434 2.493401 10 H 2.938470 2.403256 3.279934 3.754163 2.999692 11 C 2.717277 3.068812 3.368248 2.642330 3.304593 12 H 3.861325 3.430986 4.792985 3.853330 3.050073 13 C 2.199994 2.964289 2.417998 2.362642 3.604875 14 H 3.422406 3.893035 4.110486 2.995540 3.939963 15 H 2.394805 2.928769 2.315766 2.976835 3.773981 16 H 2.635538 3.719173 2.600008 2.509453 4.370186 6 7 8 9 10 6 H 0.000000 7 C 2.440595 0.000000 8 C 3.395399 1.363953 0.000000 9 H 2.613191 1.097660 2.149673 0.000000 10 H 2.329859 1.099638 2.155768 1.854312 0.000000 11 C 3.881429 2.434096 1.417480 3.425910 2.762079 12 H 4.140600 2.141242 1.103551 2.486996 3.115299 13 C 3.619181 2.865783 2.432622 3.947909 2.689677 14 H 4.819101 3.394506 2.155147 4.281800 3.845663 15 H 3.250353 2.682083 2.757257 3.731860 2.095519 16 H 4.409570 3.950315 3.423329 5.021581 3.742427 11 12 13 14 15 11 C 0.000000 12 H 2.155686 0.000000 13 C 1.362986 3.392959 0.000000 14 H 1.103200 2.418670 2.141803 0.000000 15 H 2.154920 3.842007 1.099294 3.115936 0.000000 16 H 2.144541 4.277991 1.097644 2.481695 1.857352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.416037 -0.801633 -0.259003 2 6 0 1.549295 0.552407 -0.241853 3 1 0 1.865847 -1.437257 0.517113 4 1 0 1.092645 -1.331878 -1.167244 5 1 0 1.374606 1.153265 -1.147267 6 1 0 2.106370 1.064326 0.555669 7 6 0 -0.301226 1.463044 0.523851 8 6 0 -1.169314 0.810149 -0.301085 9 1 0 -0.054822 2.521543 0.369834 10 1 0 -0.020659 1.056801 1.506425 11 6 0 -1.293600 -0.601869 -0.298435 12 1 0 -1.668645 1.355357 -1.120378 13 6 0 -0.551697 -1.391768 0.528228 14 1 0 -1.889352 -1.053199 -1.109871 15 1 0 -0.190424 -1.031826 1.502071 16 1 0 -0.512536 -2.479115 0.383432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3021581 3.8052919 2.4231009 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9397785353 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.108082030892 A.U. after 12 cycles Convg = 0.9327D-08 -V/T = 1.0051 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 0.008789429 -0.006071241 -0.016068355 2 6 -0.008891639 -0.006707896 -0.017046830 3 1 0.000729537 0.000189823 0.001226817 4 1 0.000834680 -0.001035117 -0.001762014 5 1 -0.000670522 -0.000332299 0.000533800 6 1 -0.000413447 0.000336539 0.001420361 7 6 0.002757534 0.009709078 0.015960176 8 6 0.005565707 -0.001732730 -0.000317212 9 1 0.000568023 0.000719249 0.001520454 10 1 -0.000090345 -0.001131702 -0.002338544 11 6 -0.003949061 -0.001086267 0.001075499 12 1 -0.000149356 -0.000659640 -0.000110968 13 6 -0.004334389 0.009817153 0.017282102 14 1 -0.000023722 -0.000576297 -0.000324960 15 1 -0.000183677 -0.001237888 -0.001929667 16 1 -0.000538751 -0.000200766 0.000879338 ------------------------------------------------------------------- Cartesian Forces: Max 0.017282102 RMS 0.005839351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009041576 RMS 0.001815406 Search for a local minimum. Step number 9 out of a maximum of 100 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 7 8 9 DE= -8.78D-04 DEPred=-6.51D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.7611D+00 6.8947D-01 Trust test= 1.35D+00 RLast= 2.30D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00982 0.01629 0.01923 0.02703 0.03108 Eigenvalues --- 0.03269 0.03703 0.04062 0.04776 0.05323 Eigenvalues --- 0.05503 0.06141 0.06700 0.07128 0.07493 Eigenvalues --- 0.08053 0.08922 0.09971 0.10463 0.10924 Eigenvalues --- 0.11370 0.12304 0.12788 0.13397 0.15318 Eigenvalues --- 0.16990 0.24263 0.25359 0.26039 0.29250 Eigenvalues --- 0.33108 0.33346 0.33878 0.33892 0.33949 Eigenvalues --- 0.34207 0.45498 0.54335 0.57692 0.77146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.42266509D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.57090 -0.57090 Iteration 1 RMS(Cart)= 0.01156111 RMS(Int)= 0.00019648 Iteration 2 RMS(Cart)= 0.00014245 RMS(Int)= 0.00011518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011518 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000993 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001076 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57133 -0.00467 -0.00153 -0.00337 -0.00490 2.56643 R2 2.07759 -0.00035 0.00025 0.00036 0.00061 2.07819 R3 2.07925 -0.00069 -0.00079 0.00040 -0.00030 2.07895 R4 4.15739 0.00819 0.00000 0.00000 0.00000 4.15739 R5 4.52553 0.00311 0.00821 -0.03153 -0.02314 4.50239 R6 2.07983 -0.00104 -0.00228 0.00208 -0.00022 2.07961 R7 2.07735 -0.00022 0.00088 0.00053 0.00140 2.07876 R8 4.15739 0.00904 0.00000 0.00000 0.00000 4.15739 R9 4.54150 0.00230 -0.02325 -0.03580 -0.05898 4.48252 R10 4.99328 0.00300 0.01211 0.00170 0.01389 5.00717 R11 4.46475 0.00409 0.03283 -0.01425 0.01854 4.48328 R12 4.51048 0.00352 0.01531 -0.01896 -0.00367 4.50681 R13 5.10761 0.00180 -0.00185 -0.01323 -0.01501 5.09259 R14 2.57750 -0.00383 -0.00057 -0.00426 -0.00486 2.57264 R15 2.07428 0.00030 -0.00062 0.00163 0.00101 2.07529 R16 2.07801 0.00003 -0.00356 0.00360 0.00011 2.07812 R17 2.67865 0.00334 -0.00367 0.00756 0.00390 2.68254 R18 2.08541 -0.00063 0.00160 -0.00227 -0.00067 2.08474 R19 2.57567 -0.00270 -0.00066 -0.00382 -0.00461 2.57106 R20 2.08475 -0.00043 0.00175 -0.00207 -0.00032 2.08442 R21 2.07736 0.00062 -0.00261 0.00365 0.00096 2.07833 R22 2.07425 0.00035 0.00115 0.00072 0.00187 2.07612 A1 2.12511 -0.00015 0.00134 -0.00283 -0.00155 2.12356 A2 2.11618 -0.00005 -0.00140 0.00056 -0.00106 2.11512 A3 1.72347 0.00075 0.00696 0.00015 0.00711 1.73058 A4 2.00904 0.00045 0.00167 0.00408 0.00590 2.01495 A5 1.26584 0.00017 -0.02960 -0.00313 -0.03269 1.23316 A6 1.94285 -0.00182 0.01469 -0.00403 0.01050 1.95336 A7 2.11455 0.00065 0.00592 0.00102 0.00677 2.12133 A8 2.12020 -0.00021 0.00343 -0.00164 0.00143 2.12163 A9 1.91125 -0.00003 -0.00003 0.00069 0.00057 1.91182 A10 1.72546 0.00070 -0.00044 -0.00017 -0.00038 1.72508 A11 2.00758 0.00010 -0.00415 0.00374 -0.00059 2.00700 A12 1.96079 -0.00260 0.00884 -0.00605 0.00250 1.96329 A13 1.55179 0.00035 -0.02551 -0.00016 -0.02566 1.52613 A14 1.27191 -0.00006 -0.02735 -0.00425 -0.03159 1.24032 A15 1.43122 0.00140 -0.01726 0.00585 -0.01140 1.41982 A16 1.18577 0.00224 -0.01401 0.00609 -0.00792 1.17784 A17 1.39238 0.00195 -0.01069 0.00988 -0.00080 1.39158 A18 1.69784 -0.00009 -0.01147 0.00529 -0.00609 1.69176 A19 1.73301 0.00112 -0.00248 0.01407 0.01152 1.74453 A20 1.43973 0.00137 -0.00511 0.01362 0.00849 1.44822 A21 1.98069 -0.00388 -0.01439 -0.01728 -0.03156 1.94914 A22 2.11719 -0.00045 0.00032 -0.00360 -0.00351 2.11368 A23 2.12466 0.00151 0.00458 0.00614 0.01022 2.13488 A24 2.00905 -0.00051 0.00282 -0.00252 -0.00004 2.00901 A25 1.78193 -0.00097 0.00359 0.00000 0.00353 1.78546 A26 1.70190 0.00053 -0.01117 0.00612 -0.00500 1.69690 A27 2.13118 0.00044 0.00375 -0.00209 0.00155 2.13273 A28 2.09498 -0.00076 -0.00459 0.00245 -0.00205 2.09294 A29 2.04189 0.00042 0.00072 0.00026 0.00100 2.04289 A30 1.76747 -0.00081 -0.00232 -0.00083 -0.00323 1.76425 A31 1.70400 0.00054 -0.01427 0.00553 -0.00869 1.69531 A32 2.13023 0.00050 0.00383 -0.00191 0.00187 2.13211 A33 2.04149 0.00039 -0.00037 0.00105 0.00060 2.04209 A34 2.09781 -0.00078 -0.00482 0.00067 -0.00412 2.09369 A35 1.98089 -0.00307 0.00079 -0.01634 -0.01559 1.96530 A36 1.47627 0.00124 0.01052 0.00942 0.01999 1.49626 A37 2.12518 0.00045 0.00721 0.00568 0.01282 2.13800 A38 2.11007 0.00026 -0.00429 0.00031 -0.00399 2.10608 A39 2.01473 -0.00028 -0.00436 -0.00608 -0.01037 2.00436 A40 1.15980 0.00260 -0.00343 0.01341 0.00988 1.16968 D1 2.81429 0.00194 0.01762 0.01297 0.03058 2.84487 D2 -0.00905 -0.00014 -0.00020 0.00044 0.00019 -0.00886 D3 -1.77433 -0.00047 0.03057 0.00096 0.03156 -1.74277 D4 -1.32305 -0.00050 0.03201 0.00553 0.03749 -1.28556 D5 -0.04137 0.00081 0.01065 0.00461 0.01527 -0.02611 D6 -2.86470 -0.00127 -0.00717 -0.00791 -0.01513 -2.87983 D7 1.65320 -0.00160 0.02361 -0.00740 0.01624 1.66944 D8 2.10448 -0.00162 0.02504 -0.00282 0.02218 2.12665 D9 -2.16322 0.00259 -0.01299 0.00939 -0.00357 -2.16679 D10 1.29663 0.00051 -0.03081 -0.00313 -0.03397 1.26266 D11 -0.46865 0.00018 -0.00004 -0.00261 -0.00260 -0.47125 D12 -0.01737 0.00015 0.00140 0.00196 0.00334 -0.01403 D13 -1.43042 -0.00028 -0.01288 0.00425 -0.00861 -1.43903 D14 -1.93087 0.00068 -0.01443 0.00590 -0.00859 -1.93945 D15 1.97922 -0.00124 -0.01940 -0.00254 -0.02195 1.95727 D16 1.47877 -0.00029 -0.02095 -0.00090 -0.02193 1.45684 D17 0.58236 -0.00084 0.00790 0.00141 0.00951 0.59187 D18 0.08191 0.00011 0.00635 0.00306 0.00954 0.09145 D19 2.06521 -0.00084 -0.00511 -0.00652 -0.01153 2.05368 D20 -2.11213 -0.00121 -0.00547 -0.00950 -0.01480 -2.12694 D21 -0.17872 -0.00032 -0.01467 -0.00523 -0.02025 -0.19898 D22 1.42453 -0.00010 0.00253 -0.00384 -0.00119 1.42335 D23 -2.01601 0.00179 0.02057 0.00702 0.02758 -1.98843 D24 -0.60534 0.00071 -0.00877 0.00093 -0.00805 -0.61339 D25 -0.88987 0.00025 -0.00221 -0.00128 -0.00343 -0.89330 D26 -3.04507 0.00045 0.00148 -0.00267 -0.00102 -3.04609 D27 -3.03985 0.00033 0.00497 0.00041 0.00523 -3.03462 D28 1.08814 0.00054 0.00867 -0.00098 0.00763 1.09577 D29 1.05727 -0.00045 0.00399 -0.00272 0.00124 1.05851 D30 -3.13929 -0.00010 -0.00157 -0.00015 -0.00158 -3.14087 D31 -0.18206 -0.00021 -0.01388 -0.00424 -0.01807 -0.20013 D32 -2.19647 -0.00013 -0.01371 -0.00003 -0.01369 -2.21016 D33 -1.03137 0.00077 0.00418 0.00133 0.00538 -1.02599 D34 -3.12167 0.00041 0.00602 -0.00092 0.00497 -3.11670 D35 1.06747 -0.00031 0.00734 -0.00212 0.00527 1.07275 D36 -1.88240 -0.00103 0.00799 -0.00606 0.00196 -1.88044 D37 2.90984 0.00085 -0.00327 0.01733 0.01408 2.92392 D38 -0.04004 0.00013 -0.00263 0.01339 0.01077 -0.02927 D39 -0.51530 0.00313 0.02731 0.01699 0.04449 -0.47081 D40 2.81800 0.00241 0.02796 0.01306 0.04118 2.85918 D41 -0.01679 0.00010 -0.00192 0.00166 -0.00020 -0.01698 D42 1.12131 0.00037 0.00676 -0.00580 0.00094 1.12224 D43 -1.84371 -0.00019 0.01635 -0.00470 0.01164 -1.83207 D44 -1.13919 -0.00027 -0.01153 0.00491 -0.00656 -1.14575 D45 -0.00109 0.00000 -0.00285 -0.00256 -0.00543 -0.00652 D46 -2.96611 -0.00056 0.00674 -0.00145 0.00527 -2.96084 D47 1.81621 0.00030 -0.01272 0.00897 -0.00366 1.81255 D48 2.95430 0.00057 -0.00404 0.00151 -0.00253 2.95177 D49 -0.01072 0.00001 0.00554 0.00261 0.00817 -0.00254 D50 0.49910 -0.00249 -0.00249 -0.00990 -0.01255 0.48655 D51 -2.92902 -0.00073 -0.00941 -0.01125 -0.02070 -2.94971 D52 -2.82463 -0.00179 -0.01195 -0.01102 -0.02307 -2.84771 D53 0.03043 -0.00003 -0.01887 -0.01237 -0.03122 -0.00078 D54 0.08420 -0.00001 0.00592 0.00226 0.00804 0.09224 D55 -1.66555 0.00151 0.01027 0.00183 0.01216 -1.65338 D56 1.74792 -0.00024 0.01695 0.00225 0.01915 1.76708 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.064569 0.001800 NO RMS Displacement 0.011561 0.001200 NO Predicted change in Energy=-2.910445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866393 -2.706536 -1.780818 2 6 0 -2.508554 -2.708223 -1.754429 3 1 0 -4.449025 -3.616402 -1.575658 4 1 0 -4.426121 -1.881704 -2.246275 5 1 0 -1.922738 -1.899767 -2.217337 6 1 0 -1.938405 -3.618896 -1.518478 7 6 0 -1.808907 -1.891574 0.164833 8 6 0 -2.550522 -0.750242 0.137846 9 1 0 -0.726838 -1.869583 -0.021376 10 1 0 -2.189739 -2.830207 0.592927 11 6 0 -3.969741 -0.770754 0.115569 12 1 0 -2.059866 0.220502 -0.046414 13 6 0 -4.677273 -1.932853 0.112291 14 1 0 -4.481407 0.186234 -0.082023 15 1 0 -4.291187 -2.860985 0.558475 16 1 0 -5.758040 -1.930371 -0.085031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358096 0.000000 3 H 1.099731 2.149925 0.000000 4 H 1.100134 2.145253 1.859954 0.000000 5 H 2.149237 1.100484 3.121012 2.503615 0.000000 6 H 2.149037 1.100031 2.511272 3.120297 1.855817 7 C 2.946687 2.199997 3.602022 3.558560 2.384902 8 C 3.039716 2.723261 3.841260 3.237609 2.694885 9 H 3.694987 2.623223 4.395662 4.316830 2.500666 10 H 2.908802 2.372046 3.228814 3.736594 2.972304 11 C 2.711865 3.063616 3.344798 2.649679 3.302625 12 H 3.852175 3.419951 4.771636 3.854585 3.037639 13 C 2.199994 2.964656 2.394913 2.372452 3.607730 14 H 3.410611 3.881619 4.085589 2.993896 3.931634 15 H 2.382561 2.924148 2.269381 2.973856 3.773410 16 H 2.656400 3.735118 2.603496 2.539164 4.388303 6 7 8 9 10 6 H 0.000000 7 C 2.415357 0.000000 8 C 3.368571 1.361381 0.000000 9 H 2.601789 1.098195 2.145717 0.000000 10 H 2.267869 1.099695 2.159518 1.854790 0.000000 11 C 3.861132 2.434720 1.419541 3.426747 2.763625 12 H 4.113722 2.137398 1.103195 2.479123 3.119688 13 C 3.606043 2.869143 2.433575 3.953202 2.687765 14 H 4.796798 3.394182 2.157231 4.280987 3.847884 15 H 3.228583 2.693775 2.768046 3.744822 2.101956 16 H 4.415371 3.957220 3.424989 5.031973 3.741939 11 12 13 14 15 11 C 0.000000 12 H 2.157880 0.000000 13 C 1.360546 3.393073 0.000000 14 H 1.103028 2.422045 2.136972 0.000000 15 H 2.160684 3.852304 1.099805 3.119609 0.000000 16 H 2.140787 4.278346 1.098636 2.471805 1.852512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.390221 -0.839358 -0.260746 2 6 0 1.561483 0.507797 -0.244356 3 1 0 1.800267 -1.483214 0.530911 4 1 0 1.063692 -1.361071 -1.172606 5 1 0 1.403727 1.119199 -1.145669 6 1 0 2.110601 1.008553 0.566681 7 6 0 -0.259599 1.471697 0.526709 8 6 0 -1.140331 0.844272 -0.300338 9 1 0 0.006174 2.526705 0.377191 10 1 0 0.041954 1.047286 1.495353 11 6 0 -1.307514 -0.565388 -0.297924 12 1 0 -1.620331 1.404992 -1.120236 13 6 0 -0.592333 -1.378087 0.526164 14 1 0 -1.907783 -0.999929 -1.114944 15 1 0 -0.204282 -1.040196 1.498181 16 1 0 -0.605585 -2.467930 0.388077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2945225 3.8232315 2.4286927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0208015218 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107719705101 A.U. after 12 cycles Convg = 0.4293D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008024727 -0.006813952 -0.017391721 2 6 -0.007136656 -0.007691433 -0.017700115 3 1 0.000559267 0.000110783 -0.000035701 4 1 0.000417841 -0.001161311 -0.001431197 5 1 -0.001013424 -0.000518598 -0.000128902 6 1 -0.000652067 0.000139351 0.000119859 7 6 0.004093278 0.009202408 0.016390230 8 6 0.004291565 -0.001011275 0.000391029 9 1 0.000362292 0.000385151 0.001553289 10 1 0.000096529 -0.000184439 -0.000489362 11 6 -0.002539510 -0.000577430 0.000020893 12 1 -0.000278299 -0.000220711 0.000270987 13 6 -0.006747167 0.009040622 0.019615768 14 1 0.000161403 -0.000094810 0.000262642 15 1 0.000434342 -0.000271122 -0.001403958 16 1 -0.000074119 -0.000333235 -0.000043741 ------------------------------------------------------------------- Cartesian Forces: Max 0.019615768 RMS 0.006049230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009855299 RMS 0.001886292 Search for a local minimum. Step number 10 out of a maximum of 100 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 8 9 10 DE= -3.62D-04 DEPred=-2.91D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.7611D+00 4.9201D-01 Trust test= 1.24D+00 RLast= 1.64D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00985 0.01496 0.01938 0.02708 0.03099 Eigenvalues --- 0.03280 0.03701 0.04064 0.04816 0.05247 Eigenvalues --- 0.05414 0.06092 0.06637 0.07126 0.07535 Eigenvalues --- 0.08098 0.08792 0.09920 0.10522 0.10920 Eigenvalues --- 0.11405 0.12349 0.12830 0.13517 0.15258 Eigenvalues --- 0.17075 0.24316 0.25303 0.26055 0.29099 Eigenvalues --- 0.33108 0.33328 0.33878 0.33892 0.33962 Eigenvalues --- 0.34232 0.45356 0.53752 0.57667 0.74390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.25429637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60495 -0.85626 0.25131 Iteration 1 RMS(Cart)= 0.00569717 RMS(Int)= 0.00006280 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00005222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005222 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56643 -0.00323 -0.00229 -0.00063 -0.00290 2.56353 R2 2.07819 -0.00039 0.00026 -0.00098 -0.00072 2.07747 R3 2.07895 -0.00080 0.00016 -0.00275 -0.00265 2.07630 R4 4.15739 0.00892 0.00000 0.00000 0.00001 4.15739 R5 4.50239 0.00381 -0.01761 -0.00126 -0.01894 4.48345 R6 2.07961 -0.00127 0.00087 -0.00363 -0.00278 2.07683 R7 2.07876 -0.00043 0.00046 -0.00106 -0.00060 2.07816 R8 4.15739 0.00986 0.00000 0.00000 0.00001 4.15740 R9 4.48252 0.00368 -0.02544 0.00177 -0.02374 4.45877 R10 5.00717 0.00354 0.00307 0.01667 0.01976 5.02692 R11 4.48328 0.00424 -0.00324 0.01463 0.01144 4.49473 R12 4.50681 0.00401 -0.00896 0.00949 0.00058 4.50739 R13 5.09259 0.00241 -0.00827 0.00947 0.00121 5.09380 R14 2.57264 -0.00273 -0.00269 -0.00190 -0.00460 2.56804 R15 2.07529 0.00010 0.00088 -0.00013 0.00075 2.07604 R16 2.07812 -0.00011 0.00163 -0.00288 -0.00120 2.07692 R17 2.68254 0.00301 0.00397 0.00040 0.00434 2.68689 R18 2.08474 -0.00036 -0.00111 -0.00006 -0.00117 2.08357 R19 2.57106 -0.00163 -0.00250 -0.00020 -0.00270 2.56836 R20 2.08442 -0.00020 -0.00097 0.00027 -0.00070 2.08373 R21 2.07833 0.00039 0.00173 -0.00225 -0.00046 2.07787 R22 2.07612 0.00008 0.00063 0.00030 0.00093 2.07705 A1 2.12356 -0.00002 -0.00152 -0.00236 -0.00390 2.11966 A2 2.11512 0.00009 -0.00003 0.00183 0.00194 2.11706 A3 1.73058 0.00069 0.00124 -0.00447 -0.00320 1.72737 A4 2.01495 0.00014 0.00284 -0.00019 0.00252 2.01747 A5 1.23316 0.00069 -0.00674 -0.00124 -0.00804 1.22512 A6 1.95336 -0.00219 -0.00011 0.00765 0.00754 1.96090 A7 2.12133 0.00035 0.00149 0.00004 0.00156 2.12288 A8 2.12163 -0.00023 -0.00064 -0.00205 -0.00263 2.11901 A9 1.91182 -0.00001 0.00036 -0.00003 0.00036 1.91218 A10 1.72508 0.00073 -0.00003 -0.00080 -0.00081 1.72427 A11 2.00700 0.00030 0.00147 0.00150 0.00296 2.00996 A12 1.96329 -0.00284 -0.00238 0.00490 0.00254 1.96584 A13 1.52613 0.00075 -0.00429 -0.00337 -0.00766 1.51847 A14 1.24032 0.00058 -0.00707 -0.00293 -0.01004 1.23028 A15 1.41982 0.00160 0.00070 -0.00655 -0.00586 1.41395 A16 1.17784 0.00252 0.00137 -0.00615 -0.00479 1.17305 A17 1.39158 0.00225 0.00422 -0.00336 0.00086 1.39244 A18 1.69176 -0.00022 0.00137 0.00106 0.00241 1.69417 A19 1.74453 0.00105 0.00806 0.00458 0.01267 1.75720 A20 1.44822 0.00156 0.00739 0.00615 0.01358 1.46181 A21 1.94914 -0.00352 -0.01276 -0.00017 -0.01288 1.93625 A22 2.11368 -0.00009 -0.00226 -0.00068 -0.00290 2.11077 A23 2.13488 0.00093 0.00417 0.00071 0.00507 2.13995 A24 2.00901 -0.00041 -0.00126 -0.00174 -0.00283 2.00618 A25 1.78546 -0.00105 0.00056 -0.00249 -0.00192 1.78354 A26 1.69690 0.00077 0.00189 0.00163 0.00351 1.70041 A27 2.13273 0.00061 -0.00071 -0.00322 -0.00391 2.12883 A28 2.09294 -0.00058 0.00078 0.00213 0.00289 2.09583 A29 2.04289 0.00008 0.00029 0.00108 0.00135 2.04424 A30 1.76425 -0.00051 -0.00093 0.00126 0.00037 1.76462 A31 1.69531 0.00072 0.00102 0.00073 0.00173 1.69704 A32 2.13211 0.00086 -0.00055 -0.00278 -0.00335 2.12876 A33 2.04209 0.00001 0.00053 0.00090 0.00147 2.04357 A34 2.09369 -0.00073 -0.00037 0.00233 0.00196 2.09565 A35 1.96530 -0.00300 -0.00978 -0.00224 -0.01197 1.95333 A36 1.49626 0.00086 0.00746 -0.00353 0.00388 1.50014 A37 2.13800 -0.00007 0.00458 -0.00027 0.00434 2.14234 A38 2.10608 0.00055 -0.00053 0.00265 0.00207 2.10815 A39 2.00436 0.00007 -0.00435 -0.00114 -0.00546 1.99890 A40 1.16968 0.00266 0.00749 0.00063 0.00814 1.17782 D1 2.84487 0.00176 0.01075 -0.00163 0.00911 2.85398 D2 -0.00886 -0.00004 0.00020 0.00029 0.00051 -0.00834 D3 -1.74277 -0.00087 0.00563 0.00550 0.01112 -1.73165 D4 -1.28556 -0.00115 0.00859 0.00416 0.01270 -1.27286 D5 -0.02611 0.00075 0.00455 0.00166 0.00621 -0.01989 D6 -2.87983 -0.00105 -0.00600 0.00358 -0.00238 -2.88222 D7 1.66944 -0.00188 -0.00057 0.00879 0.00822 1.67766 D8 2.12665 -0.00217 0.00239 0.00745 0.00980 2.13645 D9 -2.16679 0.00298 0.00356 -0.00571 -0.00212 -2.16892 D10 1.26266 0.00118 -0.00698 -0.00378 -0.01072 1.25195 D11 -0.47125 0.00035 -0.00155 0.00143 -0.00012 -0.47136 D12 -0.01403 0.00006 0.00140 0.00008 0.00147 -0.01257 D13 -1.43903 0.00011 0.00046 -0.00249 -0.00204 -1.44107 D14 -1.93945 0.00085 0.00116 -0.00133 -0.00014 -1.93959 D15 1.95727 -0.00083 -0.00474 0.00095 -0.00383 1.95344 D16 1.45684 -0.00008 -0.00404 0.00211 -0.00193 1.45492 D17 0.59187 -0.00078 0.00228 -0.00064 0.00160 0.59347 D18 0.09145 -0.00004 0.00297 0.00052 0.00351 0.09495 D19 2.05368 -0.00067 -0.00473 0.00193 -0.00287 2.05081 D20 -2.12694 -0.00091 -0.00655 0.00085 -0.00580 -2.13274 D21 -0.19898 -0.00006 -0.00579 -0.00146 -0.00716 -0.20613 D22 1.42335 -0.00030 -0.00183 0.00498 0.00308 1.42642 D23 -1.98843 0.00131 0.00763 0.00264 0.01031 -1.97811 D24 -0.61339 0.00096 -0.00101 0.00169 0.00072 -0.61267 D25 -0.89330 0.00045 -0.00110 -0.00358 -0.00474 -0.89803 D26 -3.04609 0.00033 -0.00127 -0.00437 -0.00579 -3.05188 D27 -3.03462 0.00041 0.00097 -0.00005 0.00102 -3.03360 D28 1.09577 0.00029 0.00080 -0.00084 -0.00003 1.09574 D29 1.05851 -0.00057 -0.00101 -0.00133 -0.00233 1.05617 D30 -3.14087 -0.00047 -0.00026 0.00015 -0.00018 -3.14105 D31 -0.20013 0.00002 -0.00482 -0.00050 -0.00525 -0.20538 D32 -2.21016 -0.00009 -0.00224 0.00249 0.00039 -2.20978 D33 -1.02599 0.00055 0.00142 -0.00070 0.00074 -1.02526 D34 -3.11670 0.00049 0.00036 -0.00169 -0.00131 -3.11801 D35 1.07275 -0.00038 -0.00004 0.00082 0.00077 1.07351 D36 -1.88044 -0.00108 -0.00233 0.00074 -0.00159 -1.88203 D37 2.92392 0.00072 0.00996 0.00683 0.01676 2.94068 D38 -0.02927 0.00002 0.00767 0.00676 0.01440 -0.01487 D39 -0.47081 0.00277 0.01489 -0.00170 0.01314 -0.45767 D40 2.85918 0.00207 0.01260 -0.00177 0.01079 2.86997 D41 -0.01698 0.00012 0.00073 0.00067 0.00137 -0.01561 D42 1.12224 0.00036 -0.00241 0.00179 -0.00063 1.12162 D43 -1.83207 -0.00043 -0.00015 -0.00120 -0.00135 -1.83342 D44 -1.14575 -0.00016 0.00110 0.00132 0.00241 -1.14334 D45 -0.00652 0.00007 -0.00203 0.00244 0.00041 -0.00612 D46 -2.96084 -0.00071 0.00022 -0.00055 -0.00031 -2.96115 D47 1.81255 0.00045 0.00339 0.00152 0.00488 1.81742 D48 2.95177 0.00068 0.00025 0.00264 0.00287 2.95465 D49 -0.00254 -0.00010 0.00250 -0.00035 0.00215 -0.00039 D50 0.48655 -0.00264 -0.00650 -0.00477 -0.01120 0.47535 D51 -2.94971 -0.00029 -0.00838 0.00019 -0.00813 -2.95784 D52 -2.84771 -0.00175 -0.00870 -0.00187 -0.01053 -2.85824 D53 -0.00078 0.00059 -0.01058 0.00310 -0.00746 -0.00825 D54 0.09224 -0.00013 0.00226 -0.00013 0.00216 0.09440 D55 -1.65338 0.00171 0.00284 -0.00075 0.00220 -1.65118 D56 1.76708 -0.00059 0.00413 -0.00603 -0.00175 1.76533 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.026611 0.001800 NO RMS Displacement 0.005699 0.001200 NO Predicted change in Energy=-7.453358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.867615 -2.706600 -1.782954 2 6 0 -2.511317 -2.706899 -1.756152 3 1 0 -4.445724 -3.616623 -1.567977 4 1 0 -4.429029 -1.887789 -2.253665 5 1 0 -1.925492 -1.900316 -2.218819 6 1 0 -1.943129 -3.615919 -1.510766 7 6 0 -1.812395 -1.890983 0.163690 8 6 0 -2.547678 -0.748437 0.137431 9 1 0 -0.727462 -1.868492 -0.007534 10 1 0 -2.196714 -2.833255 0.578845 11 6 0 -3.969206 -0.768283 0.115212 12 1 0 -2.055550 0.221442 -0.043731 13 6 0 -4.672675 -1.931179 0.111932 14 1 0 -4.481695 0.188051 -0.081357 15 1 0 -4.283746 -2.862834 0.547574 16 1 0 -5.755329 -1.933247 -0.077629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356563 0.000000 3 H 1.099348 2.145911 0.000000 4 H 1.098730 2.143847 1.859923 0.000000 5 H 2.147537 1.099013 3.117831 2.503811 0.000000 6 H 2.145832 1.099713 2.503249 3.117377 1.856056 7 C 2.945944 2.200001 3.593177 3.562358 2.385210 8 C 3.043767 2.724436 3.838943 3.248838 2.695525 9 H 3.703391 2.634906 4.395044 4.329790 2.515168 10 H 2.895867 2.359481 3.206331 3.728304 2.961564 11 C 2.714854 3.063605 3.342639 2.660134 3.302419 12 H 3.857708 3.422761 4.771478 3.868601 3.041345 13 C 2.199998 2.960227 2.390465 2.378507 3.602827 14 H 3.413434 3.881761 4.084958 3.005130 3.932454 15 H 2.372538 2.910837 2.251664 2.969640 3.760417 16 H 2.658885 3.733576 2.601914 2.548778 4.387873 6 7 8 9 10 6 H 0.000000 7 C 2.407550 0.000000 8 C 3.362215 1.358950 0.000000 9 H 2.605965 1.098592 2.142131 0.000000 10 H 2.245739 1.099058 2.159743 1.852919 0.000000 11 C 3.854585 2.432004 1.421840 3.425556 2.760578 12 H 4.109765 2.136467 1.102577 2.476480 3.120689 13 C 3.594707 2.861030 2.432106 3.947519 2.676216 14 H 4.791421 3.392285 2.159930 4.281248 3.845165 15 H 3.206616 2.683176 2.766374 3.734169 2.087476 16 H 4.406601 3.950538 3.426229 5.028772 3.728902 11 12 13 14 15 11 C 0.000000 12 H 2.160301 0.000000 13 C 1.359120 3.392249 0.000000 14 H 1.102660 2.426667 2.136579 0.000000 15 H 2.161716 3.850618 1.099560 3.121320 0.000000 16 H 2.141159 4.281612 1.099126 2.474281 1.849477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.417322 -0.796747 -0.261701 2 6 0 1.544738 0.553731 -0.246295 3 1 0 1.841472 -1.422007 0.536867 4 1 0 1.114640 -1.331153 -1.172745 5 1 0 1.368539 1.159610 -1.146125 6 1 0 2.070229 1.070549 0.569872 7 6 0 -0.305328 1.459323 0.526469 8 6 0 -1.167000 0.810828 -0.300404 9 1 0 -0.083524 2.526195 0.386854 10 1 0 0.021194 1.040015 1.488494 11 6 0 -1.290552 -0.605632 -0.298113 12 1 0 -1.666212 1.357687 -1.117354 13 6 0 -0.548772 -1.391331 0.526294 14 1 0 -1.877625 -1.059750 -1.113577 15 1 0 -0.160841 -1.039504 1.493123 16 1 0 -0.530319 -2.482679 0.397086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3058066 3.8199252 2.4308901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0686038440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107591184856 A.U. after 12 cycles Convg = 0.4390D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007554212 -0.007565395 -0.017690222 2 6 -0.006464558 -0.008275886 -0.017961412 3 1 0.000006637 -0.000175299 -0.000304340 4 1 -0.000135089 -0.000461748 -0.001497833 5 1 -0.000402655 0.000055149 -0.000588246 6 1 -0.000199140 -0.000146480 -0.000208308 7 6 0.006837994 0.008323442 0.017330457 8 6 0.001245638 0.000266882 0.000371737 9 1 0.000244298 0.000088645 0.001014607 10 1 -0.000087726 -0.000358265 0.000198599 11 6 -0.000845150 -0.000007497 -0.000249568 12 1 -0.000217027 0.000066651 0.000342962 13 6 -0.008506474 0.008409974 0.019885320 14 1 0.000172458 0.000035502 0.000382284 15 1 0.000639365 -0.000194686 -0.000805276 16 1 0.000157218 -0.000060990 -0.000220761 ------------------------------------------------------------------- Cartesian Forces: Max 0.019885320 RMS 0.006163700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010116586 RMS 0.001905259 Search for a local minimum. Step number 11 out of a maximum of 100 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 8 9 10 11 DE= -1.29D-04 DEPred=-7.45D-05 R= 1.72D+00 SS= 1.41D+00 RLast= 7.11D-02 DXNew= 4.7611D+00 2.1329D-01 Trust test= 1.72D+00 RLast= 7.11D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00986 0.01382 0.02036 0.02715 0.03091 Eigenvalues --- 0.03269 0.03687 0.04039 0.04235 0.04890 Eigenvalues --- 0.05397 0.05810 0.06124 0.07079 0.07337 Eigenvalues --- 0.07534 0.08785 0.09569 0.10576 0.10949 Eigenvalues --- 0.11389 0.12295 0.13062 0.13345 0.15246 Eigenvalues --- 0.16898 0.24256 0.25331 0.26426 0.29652 Eigenvalues --- 0.33112 0.33242 0.33877 0.33917 0.33929 Eigenvalues --- 0.34296 0.44577 0.52637 0.57673 0.77849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.24572557D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64363 -0.56029 -0.24801 0.16467 Iteration 1 RMS(Cart)= 0.00535941 RMS(Int)= 0.00006092 Iteration 2 RMS(Cart)= 0.00002493 RMS(Int)= 0.00005370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005370 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000573 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56353 -0.00142 -0.00183 0.00098 -0.00083 2.56270 R2 2.07747 0.00008 -0.00049 0.00064 0.00016 2.07762 R3 2.07630 -0.00002 -0.00151 0.00120 -0.00038 2.07592 R4 4.15739 0.00928 0.00000 0.00000 0.00001 4.15740 R5 4.48345 0.00416 -0.01649 -0.00459 -0.02119 4.46225 R6 2.07683 -0.00057 -0.00115 0.00116 0.00000 2.07683 R7 2.07816 -0.00003 -0.00052 0.00032 -0.00021 2.07795 R8 4.15740 0.01012 0.00001 0.00000 0.00000 4.15740 R9 4.45877 0.00419 -0.01349 -0.00241 -0.01598 4.44279 R10 5.02692 0.00361 0.01038 0.01425 0.02460 5.05152 R11 4.49473 0.00421 -0.00056 0.00936 0.00885 4.50358 R12 4.50739 0.00420 -0.00435 0.00529 0.00095 4.50834 R13 5.09380 0.00275 0.00006 0.00592 0.00597 5.09977 R14 2.56804 -0.00048 -0.00320 0.00098 -0.00221 2.56584 R15 2.07604 0.00008 0.00074 0.00002 0.00077 2.07681 R16 2.07692 0.00026 0.00026 0.00100 0.00128 2.07820 R17 2.68689 0.00239 0.00418 -0.00051 0.00365 2.69053 R18 2.08357 -0.00009 -0.00127 0.00022 -0.00105 2.08252 R19 2.56836 -0.00063 -0.00193 -0.00011 -0.00200 2.56636 R20 2.08373 -0.00012 -0.00098 -0.00001 -0.00099 2.08273 R21 2.07787 0.00084 0.00053 0.00063 0.00122 2.07909 R22 2.07705 -0.00012 0.00042 -0.00041 0.00001 2.07706 A1 2.11966 0.00043 -0.00303 0.00032 -0.00271 2.11695 A2 2.11706 -0.00018 0.00156 -0.00055 0.00114 2.11820 A3 1.72737 0.00100 -0.00348 -0.00061 -0.00407 1.72330 A4 2.01747 -0.00003 0.00164 -0.00074 0.00080 2.01827 A5 1.22512 0.00081 0.00064 -0.00071 -0.00011 1.22501 A6 1.96090 -0.00247 0.00149 0.00497 0.00649 1.96739 A7 2.12288 0.00016 -0.00014 -0.00097 -0.00106 2.12182 A8 2.11901 0.00011 -0.00256 0.00017 -0.00229 2.11672 A9 1.91218 0.00017 0.00029 0.00151 0.00184 1.91402 A10 1.72427 0.00088 -0.00042 0.00087 0.00041 1.72469 A11 2.00996 0.00014 0.00305 0.00037 0.00348 2.01344 A12 1.96584 -0.00297 -0.00070 0.00302 0.00239 1.96822 A13 1.51847 0.00066 0.00029 -0.00241 -0.00213 1.51634 A14 1.23028 0.00063 -0.00121 -0.00241 -0.00364 1.22664 A15 1.41395 0.00171 0.00025 -0.00555 -0.00533 1.40862 A16 1.17305 0.00268 0.00030 -0.00406 -0.00378 1.16927 A17 1.39244 0.00232 0.00357 -0.00234 0.00120 1.39364 A18 1.69417 -0.00068 0.00435 0.00018 0.00449 1.69866 A19 1.75720 0.00098 0.00983 0.00447 0.01432 1.77152 A20 1.46181 0.00144 0.01092 0.00496 0.01592 1.47773 A21 1.93625 -0.00326 -0.00677 -0.00159 -0.00836 1.92789 A22 2.11077 0.00037 -0.00225 0.00086 -0.00147 2.10931 A23 2.13995 0.00046 0.00279 -0.00081 0.00219 2.14214 A24 2.00618 -0.00028 -0.00264 -0.00088 -0.00334 2.00284 A25 1.78354 -0.00078 -0.00198 -0.00168 -0.00364 1.77991 A26 1.70041 0.00070 0.00506 0.00237 0.00741 1.70782 A27 2.12883 0.00115 -0.00347 0.00086 -0.00255 2.12627 A28 2.09583 -0.00077 0.00302 0.00016 0.00314 2.09897 A29 2.04424 -0.00027 0.00075 -0.00095 -0.00022 2.04402 A30 1.76462 -0.00031 0.00064 0.00092 0.00159 1.76620 A31 1.69704 0.00070 0.00451 0.00232 0.00678 1.70382 A32 2.12876 0.00142 -0.00310 0.00065 -0.00244 2.12632 A33 2.04357 -0.00032 0.00110 -0.00045 0.00067 2.04424 A34 2.09565 -0.00095 0.00231 0.00017 0.00247 2.09812 A35 1.95333 -0.00287 -0.00923 -0.00329 -0.01248 1.94085 A36 1.50014 0.00082 0.00113 -0.00120 -0.00016 1.49998 A37 2.14234 -0.00035 0.00178 -0.00107 0.00076 2.14311 A38 2.10815 0.00056 0.00224 0.00012 0.00232 2.11047 A39 1.99890 0.00037 -0.00312 0.00140 -0.00176 1.99714 A40 1.17782 0.00267 0.00705 0.00195 0.00903 1.18685 D1 2.85398 0.00178 0.00333 -0.00149 0.00183 2.85581 D2 -0.00834 -0.00004 0.00040 0.00032 0.00074 -0.00760 D3 -1.73165 -0.00103 0.00097 0.00226 0.00322 -1.72843 D4 -1.27286 -0.00129 0.00206 0.00264 0.00469 -1.26817 D5 -0.01989 0.00081 0.00220 0.00298 0.00518 -0.01471 D6 -2.88222 -0.00102 -0.00073 0.00479 0.00409 -2.87813 D7 1.67766 -0.00201 -0.00017 0.00673 0.00656 1.68422 D8 2.13645 -0.00227 0.00093 0.00711 0.00804 2.14449 D9 -2.16892 0.00332 0.00208 -0.00270 -0.00061 -2.16953 D10 1.25195 0.00149 -0.00084 -0.00089 -0.00170 1.25025 D11 -0.47136 0.00051 -0.00028 0.00105 0.00077 -0.47059 D12 -0.01257 0.00024 0.00082 0.00143 0.00225 -0.01032 D13 -1.44107 0.00037 0.00168 -0.00212 -0.00046 -1.44153 D14 -1.93959 0.00086 0.00336 -0.00173 0.00165 -1.93794 D15 1.95344 -0.00062 0.00130 0.00195 0.00323 1.95666 D16 1.45492 -0.00013 0.00298 0.00234 0.00533 1.46025 D17 0.59347 -0.00056 -0.00046 0.00101 0.00049 0.59396 D18 0.09495 -0.00007 0.00122 0.00140 0.00259 0.09755 D19 2.05081 -0.00086 -0.00133 -0.00130 -0.00266 2.04815 D20 -2.13274 -0.00075 -0.00339 -0.00074 -0.00421 -2.13695 D21 -0.20613 0.00004 -0.00206 -0.00292 -0.00486 -0.21099 D22 1.42642 -0.00074 0.00115 0.00337 0.00447 1.43089 D23 -1.97811 0.00097 0.00300 0.00165 0.00468 -1.97343 D24 -0.61267 0.00058 0.00232 0.00018 0.00257 -0.61011 D25 -0.89803 0.00089 -0.00270 0.00025 -0.00245 -0.90048 D26 -3.05188 0.00044 -0.00424 -0.00193 -0.00636 -3.05824 D27 -3.03360 0.00048 -0.00034 0.00076 0.00054 -3.03307 D28 1.09574 0.00004 -0.00189 -0.00143 -0.00338 1.09236 D29 1.05617 -0.00033 -0.00255 -0.00008 -0.00264 1.05353 D30 -3.14105 -0.00054 0.00020 0.00037 0.00052 -3.14053 D31 -0.20538 0.00007 -0.00088 -0.00209 -0.00292 -0.20830 D32 -2.20978 -0.00035 0.00306 -0.00275 0.00035 -2.20943 D33 -1.02526 0.00030 -0.00028 -0.00265 -0.00291 -1.02817 D34 -3.11801 0.00057 -0.00217 -0.00196 -0.00407 -3.12208 D35 1.07351 -0.00057 -0.00119 -0.00249 -0.00369 1.06983 D36 -1.88203 -0.00124 -0.00316 -0.00289 -0.00605 -1.88808 D37 2.94068 0.00027 0.01290 0.00330 0.01616 2.95683 D38 -0.01487 -0.00040 0.01093 0.00290 0.01379 -0.00108 D39 -0.45767 0.00283 0.00429 -0.00080 0.00340 -0.45427 D40 2.86997 0.00216 0.00231 -0.00119 0.00103 2.87100 D41 -0.01561 0.00012 0.00142 0.00151 0.00291 -0.01270 D42 1.12162 0.00036 -0.00228 0.00068 -0.00160 1.12002 D43 -1.83342 -0.00042 -0.00461 -0.00159 -0.00619 -1.83961 D44 -1.14334 -0.00021 0.00433 0.00249 0.00679 -1.13656 D45 -0.00612 0.00003 0.00063 0.00166 0.00228 -0.00383 D46 -2.96115 -0.00074 -0.00171 -0.00061 -0.00231 -2.96346 D47 1.81742 0.00039 0.00650 0.00298 0.00943 1.82686 D48 2.95465 0.00063 0.00280 0.00215 0.00493 2.95958 D49 -0.00039 -0.00014 0.00047 -0.00012 0.00034 -0.00005 D50 0.47535 -0.00257 -0.00754 -0.00246 -0.00992 0.46543 D51 -2.95784 -0.00007 -0.00424 -0.00033 -0.00454 -2.96238 D52 -2.85824 -0.00170 -0.00526 -0.00019 -0.00539 -2.86364 D53 -0.00825 0.00080 -0.00196 0.00194 -0.00002 -0.00826 D54 0.09440 -0.00012 0.00035 0.00086 0.00126 0.09565 D55 -1.65118 0.00199 -0.00053 0.00027 -0.00024 -1.65142 D56 1.76533 -0.00041 -0.00442 -0.00158 -0.00590 1.75943 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.024924 0.001800 NO RMS Displacement 0.005357 0.001200 NO Predicted change in Energy=-4.692972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870141 -2.710238 -1.784243 2 6 0 -2.514297 -2.708084 -1.756819 3 1 0 -4.444286 -3.621903 -1.565221 4 1 0 -4.433662 -1.896673 -2.261029 5 1 0 -1.930665 -1.901064 -2.221493 6 1 0 -1.946854 -3.616428 -1.507722 7 6 0 -1.813890 -1.889468 0.161330 8 6 0 -2.544953 -0.745525 0.138649 9 1 0 -0.726217 -1.866444 0.005655 10 1 0 -2.200708 -2.834436 0.569770 11 6 0 -3.968406 -0.764502 0.115408 12 1 0 -2.052662 0.224804 -0.036177 13 6 0 -4.669201 -1.927768 0.110289 14 1 0 -4.480674 0.192437 -0.075771 15 1 0 -4.275643 -2.862362 0.537023 16 1 0 -5.752494 -1.933708 -0.075546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356123 0.000000 3 H 1.099430 2.143975 0.000000 4 H 1.098530 2.143963 1.860290 0.000000 5 H 2.146513 1.099013 3.116130 2.503313 0.000000 6 H 2.143986 1.099604 2.498099 3.115965 1.858011 7 C 2.947386 2.199999 3.591837 3.568064 2.385711 8 C 3.051841 2.728622 3.845022 3.263560 2.698683 9 H 3.714832 2.648000 4.401513 4.345563 2.532209 10 H 2.888565 2.351025 3.195611 3.725440 2.955546 11 C 2.721070 3.065482 3.348988 2.673150 3.302313 12 H 3.869552 3.431552 4.780690 3.888418 3.051197 13 C 2.200001 2.956111 2.393327 2.383189 3.596873 14 H 3.423032 3.886590 4.094994 3.023565 3.935659 15 H 2.361323 2.896179 2.241600 2.964222 3.745988 16 H 2.658174 3.729913 2.603947 2.552846 4.383209 6 7 8 9 10 6 H 0.000000 7 C 2.405370 0.000000 8 C 3.363086 1.357782 0.000000 9 H 2.615857 1.098998 2.140548 0.000000 10 H 2.234262 1.099735 2.160537 1.851853 0.000000 11 C 3.854181 2.430966 1.423770 3.426093 2.759679 12 H 4.114816 2.136859 1.102022 2.476797 3.122185 13 C 3.588970 2.856024 2.431241 3.944849 2.669574 14 H 4.793556 3.391502 2.161658 4.282706 3.844077 15 H 3.189492 2.673555 2.763148 3.724598 2.075381 16 H 4.400632 3.945968 3.427241 5.027382 3.720608 11 12 13 14 15 11 C 0.000000 12 H 2.161430 0.000000 13 C 1.358061 3.391356 0.000000 14 H 1.102134 2.428550 2.136687 0.000000 15 H 2.161752 3.847180 1.100206 3.122395 0.000000 16 H 2.141606 4.283629 1.099133 2.477503 1.848979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.449967 -0.744512 -0.261174 2 6 0 1.523063 0.609579 -0.248357 3 1 0 1.897943 -1.348190 0.541095 4 1 0 1.174281 -1.293623 -1.171802 5 1 0 1.322949 1.205177 -1.150048 6 1 0 2.026590 1.146443 0.568569 7 6 0 -0.359719 1.445367 0.524035 8 6 0 -1.200487 0.767897 -0.299199 9 1 0 -0.190625 2.523437 0.393767 10 1 0 -0.009045 1.036810 1.482953 11 6 0 -1.269369 -0.654204 -0.296902 12 1 0 -1.726684 1.294921 -1.111490 13 6 0 -0.494599 -1.407470 0.525687 14 1 0 -1.844211 -1.130781 -1.107538 15 1 0 -0.110064 -1.036107 1.487288 16 1 0 -0.434276 -2.498030 0.402672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3154579 3.8107274 2.4281686 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0613842317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107520665046 A.U. after 12 cycles Convg = 0.6406D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007415290 -0.007857925 -0.018072075 2 6 -0.006273111 -0.008156274 -0.018452138 3 1 -0.000228540 -0.000070797 -0.000303161 4 1 -0.000224086 -0.000295656 -0.001194363 5 1 -0.000201844 -0.000087168 -0.000489753 6 1 0.000114233 -0.000091373 -0.000296213 7 6 0.008225556 0.007521661 0.018614040 8 6 -0.001108344 0.000654592 0.000162087 9 1 -0.000032418 -0.000096887 0.000341283 10 1 -0.000030629 0.000057104 0.000193795 11 6 0.000921190 0.000392433 -0.000232591 12 1 -0.000029621 0.000235831 0.000303986 13 6 -0.009163988 0.007259873 0.019813582 14 1 0.000070964 0.000206545 0.000308903 15 1 0.000377817 0.000227200 -0.000470674 16 1 0.000167529 0.000100841 -0.000226711 ------------------------------------------------------------------- Cartesian Forces: Max 0.019813582 RMS 0.006284055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010236077 RMS 0.001925323 Search for a local minimum. Step number 12 out of a maximum of 100 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 8 9 10 11 12 DE= -7.05D-05 DEPred=-4.69D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 6.27D-02 DXNew= 4.7611D+00 1.8803D-01 Trust test= 1.50D+00 RLast= 6.27D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00905 0.01266 0.02091 0.02437 0.02724 Eigenvalues --- 0.03088 0.03298 0.03682 0.04082 0.04900 Eigenvalues --- 0.05429 0.05562 0.06103 0.07104 0.07215 Eigenvalues --- 0.07527 0.09003 0.09554 0.10534 0.11032 Eigenvalues --- 0.11323 0.12330 0.12936 0.13408 0.15672 Eigenvalues --- 0.16895 0.24264 0.25412 0.26284 0.29572 Eigenvalues --- 0.33111 0.33407 0.33877 0.33891 0.33949 Eigenvalues --- 0.34315 0.45593 0.55074 0.57723 0.83835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.42519602D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00428 -2.86466 0.42059 0.82669 -0.38691 Iteration 1 RMS(Cart)= 0.00591345 RMS(Int)= 0.00011728 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00011279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011279 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56270 -0.00075 0.00195 -0.00058 0.00134 2.56404 R2 2.07762 0.00012 0.00084 -0.00067 0.00017 2.07779 R3 2.07592 -0.00004 0.00113 -0.00069 0.00063 2.07655 R4 4.15740 0.00937 0.00000 0.00000 -0.00001 4.15739 R5 4.46225 0.00444 -0.01044 -0.00460 -0.01484 4.44741 R6 2.07683 -0.00073 0.00095 -0.00128 -0.00032 2.07652 R7 2.07795 0.00007 0.00008 -0.00025 -0.00017 2.07778 R8 4.15740 0.01024 -0.00001 0.00000 -0.00001 4.15739 R9 4.44279 0.00438 -0.00142 -0.00380 -0.00507 4.43772 R10 5.05152 0.00351 0.03440 0.00673 0.04111 5.09263 R11 4.50358 0.00418 0.02199 -0.00054 0.02134 4.52492 R12 4.50834 0.00424 0.01338 -0.00098 0.01235 4.52069 R13 5.09977 0.00284 0.01627 0.00023 0.01650 5.11628 R14 2.56584 0.00052 0.00128 -0.00020 0.00104 2.56688 R15 2.07681 -0.00008 0.00003 -0.00046 -0.00043 2.07638 R16 2.07820 -0.00010 0.00114 -0.00083 0.00025 2.07845 R17 2.69053 0.00142 -0.00063 0.00014 -0.00046 2.69008 R18 2.08252 0.00015 0.00029 -0.00014 0.00014 2.08266 R19 2.56636 0.00020 -0.00011 0.00112 0.00096 2.56732 R20 2.08273 0.00009 -0.00007 0.00008 0.00002 2.08275 R21 2.07909 0.00058 0.00066 -0.00057 -0.00004 2.07905 R22 2.07706 -0.00013 -0.00081 0.00010 -0.00071 2.07635 A1 2.11695 0.00073 -0.00049 0.00100 0.00049 2.11744 A2 2.11820 -0.00038 0.00015 -0.00103 -0.00116 2.11704 A3 1.72330 0.00126 -0.00382 0.00143 -0.00247 1.72083 A4 2.01827 -0.00012 -0.00204 -0.00037 -0.00225 2.01602 A5 1.22501 0.00079 0.00101 0.00049 0.00159 1.22660 A6 1.96739 -0.00264 0.01187 -0.00010 0.01175 1.97914 A7 2.12182 0.00016 -0.00244 -0.00092 -0.00351 2.11831 A8 2.11672 0.00036 -0.00063 0.00094 0.00012 2.11684 A9 1.91402 0.00021 0.00311 0.00140 0.00446 1.91848 A10 1.72469 0.00097 0.00139 0.00116 0.00258 1.72726 A11 2.01344 -0.00010 0.00187 -0.00039 0.00144 2.01487 A12 1.96822 -0.00309 0.00748 -0.00001 0.00739 1.97561 A13 1.51634 0.00051 -0.00367 0.00010 -0.00360 1.51274 A14 1.22664 0.00064 -0.00330 0.00054 -0.00271 1.22392 A15 1.40862 0.00178 -0.01231 -0.00085 -0.01309 1.39554 A16 1.16927 0.00274 -0.00946 0.00026 -0.00918 1.16009 A17 1.39364 0.00233 -0.00522 0.00071 -0.00453 1.38911 A18 1.69866 -0.00101 0.00184 0.00072 0.00258 1.70124 A19 1.77152 0.00072 0.01106 0.00067 0.01166 1.78318 A20 1.47773 0.00120 0.01303 0.00106 0.01399 1.49172 A21 1.92789 -0.00318 -0.00154 -0.00191 -0.00349 1.92440 A22 2.10931 0.00063 0.00132 -0.00005 0.00121 2.11052 A23 2.14214 0.00021 -0.00136 -0.00033 -0.00214 2.14000 A24 2.00284 -0.00017 -0.00234 0.00047 -0.00227 2.00057 A25 1.77991 -0.00062 -0.00476 -0.00106 -0.00585 1.77406 A26 1.70782 0.00059 0.00646 0.00232 0.00883 1.71665 A27 2.12627 0.00151 0.00010 0.00096 0.00097 2.12724 A28 2.09897 -0.00101 0.00159 -0.00121 0.00042 2.09939 A29 2.04402 -0.00039 -0.00155 0.00044 -0.00105 2.04297 A30 1.76620 -0.00024 0.00271 -0.00024 0.00238 1.76858 A31 1.70382 0.00063 0.00625 0.00263 0.00898 1.71280 A32 2.12632 0.00171 -0.00023 0.00125 0.00101 2.12734 A33 2.04424 -0.00047 -0.00043 -0.00054 -0.00107 2.04317 A34 2.09812 -0.00110 0.00181 -0.00077 0.00105 2.09916 A35 1.94085 -0.00269 -0.00732 -0.00260 -0.01002 1.93083 A36 1.49998 0.00087 -0.00532 0.00057 -0.00457 1.49542 A37 2.14311 -0.00048 -0.00296 -0.00049 -0.00352 2.13959 A38 2.11047 0.00057 0.00172 -0.00041 0.00138 2.11185 A39 1.99714 0.00047 0.00277 0.00059 0.00335 2.00049 A40 1.18685 0.00260 0.00442 0.00200 0.00635 1.19320 D1 2.85581 0.00179 -0.00567 -0.00078 -0.00644 2.84938 D2 -0.00760 -0.00005 0.00083 0.00091 0.00170 -0.00590 D3 -1.72843 -0.00100 0.00372 -0.00058 0.00318 -1.72525 D4 -1.26817 -0.00136 0.00368 -0.00038 0.00336 -1.26480 D5 -0.01471 0.00079 0.00554 0.00106 0.00661 -0.00811 D6 -2.87813 -0.00105 0.01204 0.00275 0.01474 -2.86339 D7 1.68422 -0.00199 0.01493 0.00126 0.01623 1.70045 D8 2.14449 -0.00236 0.01490 0.00146 0.01641 2.16090 D9 -2.16953 0.00343 -0.00663 0.00060 -0.00605 -2.17558 D10 1.25025 0.00158 -0.00013 0.00229 0.00208 1.25233 D11 -0.47059 0.00064 0.00276 0.00080 0.00356 -0.46703 D12 -0.01032 0.00027 0.00273 0.00100 0.00375 -0.00658 D13 -1.44153 0.00050 -0.00410 0.00018 -0.00386 -1.44539 D14 -1.93794 0.00078 -0.00258 0.00006 -0.00261 -1.94055 D15 1.95666 -0.00057 0.00627 0.00171 0.00807 1.96473 D16 1.46025 -0.00030 0.00779 0.00159 0.00933 1.46958 D17 0.59396 -0.00038 0.00077 0.00130 0.00228 0.59624 D18 0.09755 -0.00010 0.00229 0.00119 0.00354 0.10108 D19 2.04815 -0.00099 -0.00125 -0.00282 -0.00400 2.04415 D20 -2.13695 -0.00065 -0.00065 -0.00224 -0.00272 -2.13967 D21 -0.21099 0.00006 -0.00461 -0.00248 -0.00736 -0.21836 D22 1.43089 -0.00096 0.00856 0.00164 0.01029 1.44119 D23 -1.97343 0.00085 0.00232 0.00025 0.00247 -1.97097 D24 -0.61011 0.00034 0.00212 0.00074 0.00273 -0.60737 D25 -0.90048 0.00109 -0.00082 0.00042 -0.00035 -0.90083 D26 -3.05824 0.00054 -0.00631 0.00004 -0.00597 -3.06421 D27 -3.03307 0.00047 0.00127 -0.00085 0.00021 -3.03286 D28 1.09236 -0.00008 -0.00422 -0.00123 -0.00541 1.08695 D29 1.05353 -0.00020 -0.00112 -0.00010 -0.00123 1.05231 D30 -3.14053 -0.00057 0.00083 0.00007 0.00107 -3.13946 D31 -0.20830 0.00006 -0.00279 -0.00220 -0.00500 -0.21330 D32 -2.20943 -0.00053 -0.00291 -0.00280 -0.00589 -2.21531 D33 -1.02817 0.00022 -0.00600 -0.00200 -0.00802 -1.03619 D34 -3.12208 0.00061 -0.00514 -0.00292 -0.00809 -3.13017 D35 1.06983 -0.00058 -0.00539 -0.00193 -0.00732 1.06251 D36 -1.88808 -0.00122 -0.00621 -0.00319 -0.00942 -1.89750 D37 2.95683 -0.00017 0.00955 -0.00065 0.00898 2.96581 D38 -0.00108 -0.00081 0.00873 -0.00191 0.00688 0.00581 D39 -0.45427 0.00291 -0.00555 -0.00019 -0.00558 -0.45985 D40 2.87100 0.00227 -0.00637 -0.00145 -0.00768 2.86333 D41 -0.01270 0.00010 0.00343 0.00114 0.00464 -0.00806 D42 1.12002 0.00036 0.00151 -0.00204 -0.00055 1.11947 D43 -1.83961 -0.00035 -0.00528 -0.00163 -0.00693 -1.84653 D44 -1.13656 -0.00026 0.00660 0.00236 0.00905 -1.12750 D45 -0.00383 0.00001 0.00469 -0.00082 0.00386 0.00003 D46 -2.96346 -0.00070 -0.00210 -0.00041 -0.00251 -2.96597 D47 1.82686 0.00030 0.00770 0.00342 0.01122 1.83808 D48 2.95958 0.00056 0.00578 0.00024 0.00603 2.96561 D49 -0.00005 -0.00015 -0.00101 0.00065 -0.00034 -0.00039 D50 0.46543 -0.00244 -0.00641 0.00137 -0.00518 0.46025 D51 -2.96238 0.00006 0.00061 0.00012 0.00066 -2.96172 D52 -2.86364 -0.00164 0.00030 0.00097 0.00118 -2.86246 D53 -0.00826 0.00086 0.00732 -0.00027 0.00702 -0.00124 D54 0.09565 -0.00011 0.00114 0.00100 0.00199 0.09764 D55 -1.65142 0.00217 -0.00076 -0.00066 -0.00160 -1.65302 D56 1.75943 -0.00021 -0.00724 0.00065 -0.00690 1.75253 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.026368 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-1.722135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873714 -2.715233 -1.784343 2 6 0 -2.517192 -2.708199 -1.756253 3 1 0 -4.445254 -3.628035 -1.562800 4 1 0 -4.438696 -1.910519 -2.274982 5 1 0 -1.939421 -1.902100 -2.229379 6 1 0 -1.946566 -3.614011 -1.505606 7 6 0 -1.811361 -1.888412 0.159400 8 6 0 -2.543171 -0.744194 0.142297 9 1 0 -0.722518 -1.864515 0.013970 10 1 0 -2.198629 -2.833714 0.566994 11 6 0 -3.966357 -0.762240 0.116848 12 1 0 -2.051140 0.227822 -0.024162 13 6 0 -4.669300 -1.924782 0.108329 14 1 0 -4.476830 0.197074 -0.067150 15 1 0 -4.272752 -2.860150 0.530518 16 1 0 -5.751855 -1.930153 -0.079579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356831 0.000000 3 H 1.099521 2.144982 0.000000 4 H 1.098861 2.144190 1.859330 0.000000 5 H 2.144932 1.098846 3.114865 2.499705 0.000000 6 H 2.144620 1.099515 2.499382 3.115210 1.858639 7 C 2.952129 2.199994 3.595783 3.581842 2.392248 8 C 3.060601 2.731754 3.852508 3.285812 2.707417 9 H 3.726619 2.658260 4.410779 4.364790 2.552426 10 H 2.889418 2.348343 3.195981 3.734571 2.958850 11 C 2.727140 3.065182 3.356090 2.694902 3.303412 12 H 3.883502 3.440575 4.792371 3.916518 3.067902 13 C 2.199995 2.953300 2.396652 2.394484 3.594111 14 H 3.434245 3.890227 4.107241 3.052528 3.939570 15 H 2.353469 2.886936 2.236378 2.966508 3.738893 16 H 2.655181 3.725538 2.605754 2.558235 4.376880 6 7 8 9 10 6 H 0.000000 7 C 2.401711 0.000000 8 C 3.362643 1.358335 0.000000 9 H 2.620714 1.098772 2.141580 0.000000 10 H 2.228916 1.099866 2.159901 1.850429 0.000000 11 C 3.852857 2.431888 1.423528 3.427548 2.760163 12 H 4.118894 2.137670 1.102097 2.478823 3.121573 13 C 3.587696 2.858627 2.432153 3.948370 2.672218 14 H 4.795389 3.391947 2.160761 4.283876 3.844219 15 H 3.182019 2.672161 2.760332 3.723207 2.074612 16 H 4.398767 3.947955 3.428029 5.030636 3.722888 11 12 13 14 15 11 C 0.000000 12 H 2.160594 0.000000 13 C 1.358567 3.392053 0.000000 14 H 1.102144 2.426266 2.137782 0.000000 15 H 2.160144 3.844320 1.100185 3.121774 0.000000 16 H 2.142570 4.284299 1.098755 2.480109 1.850638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.482351 -0.689628 -0.257762 2 6 0 1.497086 0.667099 -0.249685 3 1 0 1.953870 -1.271143 0.547506 4 1 0 1.244332 -1.252489 -1.171015 5 1 0 1.279037 1.246938 -1.157267 6 1 0 1.976402 1.228073 0.565482 7 6 0 -0.416132 1.432930 0.520427 8 6 0 -1.233725 0.720558 -0.297584 9 1 0 -0.298412 2.518188 0.395296 10 1 0 -0.047845 1.039551 1.479240 11 6 0 -1.244493 -0.702927 -0.295669 12 1 0 -1.788348 1.224942 -1.105426 13 6 0 -0.437687 -1.425613 0.524389 14 1 0 -1.806983 -1.201250 -1.101896 15 1 0 -0.063875 -1.034997 1.482559 16 1 0 -0.332589 -2.512328 0.400828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161432 3.8024452 2.4220738 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0080338590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107466891899 A.U. after 12 cycles Convg = 0.6903D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007710354 -0.007850430 -0.018312831 2 6 -0.006809701 -0.008146862 -0.018640128 3 1 -0.000132308 0.000011680 -0.000070050 4 1 -0.000155145 -0.000141882 -0.000421356 5 1 0.000092174 0.000042452 -0.000178598 6 1 0.000146088 -0.000050993 -0.000171463 7 6 0.007538061 0.007778765 0.019237331 8 6 -0.000900181 0.000279644 -0.000134350 9 1 -0.000037353 -0.000026438 -0.000249402 10 1 -0.000104483 -0.000029767 0.000046854 11 6 0.000612685 0.000145944 -0.000046202 12 1 0.000047959 0.000136706 0.000186110 13 6 -0.008075880 0.007511497 0.018830422 14 1 -0.000029713 0.000101454 0.000140565 15 1 0.000048069 0.000129560 -0.000149076 16 1 0.000049376 0.000108670 -0.000067827 ------------------------------------------------------------------- Cartesian Forces: Max 0.019237331 RMS 0.006261889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010097328 RMS 0.001885201 Search for a local minimum. Step number 13 out of a maximum of 100 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 8 9 10 11 12 13 DE= -5.38D-05 DEPred=-1.72D-06 R= 3.12D+01 SS= 1.41D+00 RLast= 8.08D-02 DXNew= 4.7611D+00 2.4225D-01 Trust test= 3.12D+01 RLast= 8.08D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00666 0.01255 0.01714 0.02308 0.02727 Eigenvalues --- 0.03082 0.03286 0.03698 0.04138 0.04911 Eigenvalues --- 0.05433 0.05520 0.06165 0.07116 0.07198 Eigenvalues --- 0.07521 0.09111 0.09866 0.10341 0.10907 Eigenvalues --- 0.11256 0.12338 0.12517 0.13345 0.15378 Eigenvalues --- 0.17022 0.24267 0.25262 0.26362 0.29475 Eigenvalues --- 0.33110 0.33437 0.33878 0.33889 0.33951 Eigenvalues --- 0.34336 0.45548 0.54797 0.57750 0.75719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.57053204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43117 -0.50182 -0.04839 0.14938 -0.03034 Iteration 1 RMS(Cart)= 0.00261537 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56404 -0.00128 0.00083 -0.00003 0.00080 2.56484 R2 2.07779 0.00004 0.00017 -0.00013 0.00004 2.07784 R3 2.07655 -0.00027 0.00060 -0.00013 0.00048 2.07703 R4 4.15739 0.00919 -0.00001 0.00000 0.00000 4.15739 R5 4.44741 0.00453 -0.00335 -0.00109 -0.00443 4.44298 R6 2.07652 -0.00069 0.00019 0.00027 0.00046 2.07697 R7 2.07778 0.00008 0.00006 0.00006 0.00012 2.07790 R8 4.15739 0.01010 -0.00001 0.00000 0.00000 4.15739 R9 4.43772 0.00428 -0.00002 -0.00076 -0.00078 4.43695 R10 5.09263 0.00314 0.01406 0.00450 0.01855 5.11118 R11 4.52492 0.00394 0.00778 0.00049 0.00827 4.53319 R12 4.52069 0.00411 0.00508 0.00069 0.00578 4.52648 R13 5.11628 0.00269 0.00610 0.00062 0.00671 5.12299 R14 2.56688 0.00003 0.00101 0.00007 0.00107 2.56795 R15 2.07638 0.00000 -0.00030 0.00013 -0.00017 2.07621 R16 2.07845 -0.00003 0.00016 0.00027 0.00043 2.07888 R17 2.69008 0.00125 -0.00085 -0.00057 -0.00142 2.68866 R18 2.08266 0.00011 0.00025 0.00019 0.00044 2.08311 R19 2.56732 -0.00022 0.00073 -0.00024 0.00050 2.56782 R20 2.08275 0.00008 0.00015 0.00018 0.00033 2.08308 R21 2.07905 0.00062 -0.00002 -0.00017 -0.00019 2.07886 R22 2.07635 -0.00004 -0.00036 0.00005 -0.00031 2.07604 A1 2.11744 0.00064 0.00082 0.00009 0.00090 2.11834 A2 2.11704 -0.00029 -0.00084 0.00035 -0.00050 2.11654 A3 1.72083 0.00121 -0.00018 -0.00019 -0.00038 1.72045 A4 2.01602 -0.00008 -0.00115 -0.00051 -0.00167 2.01435 A5 1.22660 0.00073 0.00066 0.00018 0.00085 1.22745 A6 1.97914 -0.00265 0.00403 0.00017 0.00420 1.98334 A7 2.11831 0.00035 -0.00142 0.00007 -0.00137 2.11694 A8 2.11684 0.00033 0.00057 0.00026 0.00083 2.11767 A9 1.91848 0.00006 0.00177 0.00021 0.00197 1.92045 A10 1.72726 0.00082 0.00117 -0.00025 0.00091 1.72818 A11 2.01487 -0.00020 0.00000 -0.00050 -0.00051 2.01436 A12 1.97561 -0.00310 0.00279 0.00050 0.00330 1.97891 A13 1.51274 0.00054 -0.00127 -0.00001 -0.00128 1.51146 A14 1.22392 0.00064 -0.00068 0.00039 -0.00029 1.22364 A15 1.39554 0.00185 -0.00492 -0.00068 -0.00559 1.38995 A16 1.16009 0.00275 -0.00336 -0.00020 -0.00356 1.15652 A17 1.38911 0.00229 -0.00217 0.00009 -0.00208 1.38703 A18 1.70124 -0.00091 0.00033 0.00037 0.00069 1.70193 A19 1.78318 0.00041 0.00286 -0.00132 0.00154 1.78472 A20 1.49172 0.00081 0.00355 -0.00121 0.00233 1.49405 A21 1.92440 -0.00316 -0.00034 -0.00038 -0.00072 1.92369 A22 2.11052 0.00052 0.00087 -0.00046 0.00042 2.11094 A23 2.14000 0.00036 -0.00137 0.00016 -0.00123 2.13877 A24 2.00057 -0.00011 -0.00041 0.00069 0.00028 2.00085 A25 1.77406 -0.00052 -0.00193 -0.00010 -0.00204 1.77202 A26 1.71665 0.00044 0.00271 0.00100 0.00372 1.72036 A27 2.12724 0.00139 0.00111 -0.00025 0.00085 2.12809 A28 2.09939 -0.00105 -0.00045 0.00000 -0.00045 2.09893 A29 2.04297 -0.00023 -0.00057 0.00045 -0.00011 2.04287 A30 1.76858 -0.00030 0.00077 0.00018 0.00094 1.76952 A31 1.71280 0.00053 0.00292 0.00121 0.00414 1.71694 A32 2.12734 0.00149 0.00107 -0.00046 0.00060 2.12793 A33 2.04317 -0.00028 -0.00066 0.00060 -0.00007 2.04310 A34 2.09916 -0.00109 -0.00008 -0.00009 -0.00017 2.09900 A35 1.93083 -0.00257 -0.00249 -0.00077 -0.00326 1.92757 A36 1.49542 0.00088 -0.00181 -0.00036 -0.00214 1.49328 A37 2.13959 -0.00028 -0.00170 0.00041 -0.00130 2.13829 A38 2.11185 0.00044 0.00006 -0.00068 -0.00061 2.11124 A39 2.00049 0.00035 0.00191 0.00000 0.00192 2.00241 A40 1.19320 0.00247 0.00143 0.00048 0.00191 1.19511 D1 2.84938 0.00189 -0.00306 0.00028 -0.00277 2.84661 D2 -0.00590 -0.00006 0.00062 0.00108 0.00170 -0.00421 D3 -1.72525 -0.00094 0.00078 0.00083 0.00161 -1.72364 D4 -1.26480 -0.00129 0.00074 0.00078 0.00152 -1.26328 D5 -0.00811 0.00079 0.00221 0.00065 0.00286 -0.00524 D6 -2.86339 -0.00117 0.00589 0.00144 0.00733 -2.85606 D7 1.70045 -0.00204 0.00605 0.00119 0.00724 1.70769 D8 2.16090 -0.00239 0.00601 0.00114 0.00715 2.16805 D9 -2.17558 0.00343 -0.00242 0.00038 -0.00203 -2.17761 D10 1.25233 0.00148 0.00126 0.00117 0.00243 1.25476 D11 -0.46703 0.00061 0.00142 0.00092 0.00235 -0.46468 D12 -0.00658 0.00026 0.00138 0.00087 0.00226 -0.00432 D13 -1.44539 0.00045 -0.00165 0.00037 -0.00126 -1.44665 D14 -1.94055 0.00083 -0.00149 0.00066 -0.00081 -1.94136 D15 1.96473 -0.00071 0.00304 0.00063 0.00367 1.96841 D16 1.46958 -0.00033 0.00321 0.00092 0.00412 1.47370 D17 0.59624 -0.00046 0.00105 0.00053 0.00160 0.59784 D18 0.10108 -0.00009 0.00121 0.00082 0.00205 0.10313 D19 2.04415 -0.00098 -0.00155 -0.00138 -0.00293 2.04122 D20 -2.13967 -0.00073 -0.00063 -0.00123 -0.00188 -2.14155 D21 -0.21836 0.00001 -0.00259 -0.00177 -0.00439 -0.22275 D22 1.44119 -0.00102 0.00372 0.00068 0.00438 1.44557 D23 -1.97097 0.00091 0.00034 0.00005 0.00039 -1.97058 D24 -0.60737 0.00035 0.00067 0.00053 0.00119 -0.60619 D25 -0.90083 0.00095 0.00048 -0.00102 -0.00054 -0.90137 D26 -3.06421 0.00058 -0.00147 -0.00025 -0.00170 -3.06591 D27 -3.03286 0.00038 0.00009 -0.00133 -0.00125 -3.03410 D28 1.08695 0.00001 -0.00186 -0.00056 -0.00241 1.08454 D29 1.05231 -0.00029 -0.00003 -0.00097 -0.00099 1.05131 D30 -3.13946 -0.00051 0.00040 0.00010 0.00051 -3.13896 D31 -0.21330 -0.00001 -0.00187 -0.00164 -0.00350 -0.21680 D32 -2.21531 -0.00049 -0.00302 -0.00143 -0.00446 -2.21977 D33 -1.03619 0.00038 -0.00318 -0.00061 -0.00378 -1.03997 D34 -3.13017 0.00064 -0.00290 -0.00139 -0.00428 -3.13445 D35 1.06251 -0.00042 -0.00283 0.00018 -0.00265 1.05986 D36 -1.89750 -0.00106 -0.00339 -0.00121 -0.00459 -1.90209 D37 2.96581 -0.00036 0.00116 -0.00133 -0.00016 2.96565 D38 0.00581 -0.00100 0.00061 -0.00272 -0.00210 0.00370 D39 -0.45985 0.00298 -0.00286 0.00047 -0.00239 -0.46224 D40 2.86333 0.00234 -0.00342 -0.00092 -0.00433 2.85900 D41 -0.00806 0.00011 0.00163 0.00085 0.00248 -0.00559 D42 1.11947 0.00039 -0.00002 -0.00057 -0.00060 1.11887 D43 -1.84653 -0.00024 -0.00204 -0.00089 -0.00293 -1.84946 D44 -1.12750 -0.00030 0.00294 0.00083 0.00378 -1.12373 D45 0.00003 -0.00002 0.00129 -0.00059 0.00071 0.00073 D46 -2.96597 -0.00065 -0.00072 -0.00091 -0.00163 -2.96760 D47 1.83808 0.00023 0.00348 0.00213 0.00562 1.84370 D48 2.96561 0.00051 0.00183 0.00071 0.00255 2.96816 D49 -0.00039 -0.00012 -0.00018 0.00039 0.00022 -0.00017 D50 0.46025 -0.00231 -0.00058 0.00077 0.00019 0.46043 D51 -2.96172 -0.00003 0.00095 -0.00041 0.00055 -2.96118 D52 -2.86246 -0.00156 0.00144 0.00117 0.00261 -2.85985 D53 -0.00124 0.00071 0.00297 -0.00001 0.00297 0.00172 D54 0.09764 -0.00009 0.00076 0.00073 0.00147 0.09912 D55 -1.65302 0.00199 -0.00057 -0.00129 -0.00185 -1.65488 D56 1.75253 -0.00017 -0.00177 -0.00007 -0.00185 1.75068 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.012845 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-6.054311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874910 -2.717996 -1.784204 2 6 0 -2.517988 -2.708202 -1.755735 3 1 0 -4.445537 -3.631189 -1.561810 4 1 0 -4.440912 -1.917316 -2.280805 5 1 0 -1.942799 -1.902057 -2.232476 6 1 0 -1.944769 -3.612542 -1.505416 7 6 0 -1.810242 -1.888199 0.159120 8 6 0 -2.542914 -0.743835 0.144021 9 1 0 -0.721420 -1.863934 0.014267 10 1 0 -2.197729 -2.833611 0.566870 11 6 0 -3.965341 -0.761310 0.117734 12 1 0 -2.050478 0.228935 -0.018345 13 6 0 -4.669537 -1.923384 0.107128 14 1 0 -4.475414 0.199042 -0.062966 15 1 0 -4.273039 -2.858942 0.528675 16 1 0 -5.751729 -1.926821 -0.081957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357256 0.000000 3 H 1.099544 2.145917 0.000000 4 H 1.099117 2.144490 1.858584 0.000000 5 H 2.144704 1.099087 3.115026 2.498627 0.000000 6 H 2.145549 1.099578 2.501474 3.115405 1.858596 7 C 2.954306 2.199995 3.597832 3.588107 2.395308 8 C 3.064241 2.732843 3.855729 3.295336 2.710969 9 H 3.729399 2.659578 4.413192 4.370907 2.557553 10 H 2.890303 2.347933 3.196881 3.739080 2.961271 11 C 2.730232 3.065144 3.359712 2.704720 3.303857 12 H 3.889885 3.444395 4.797827 3.929287 3.074914 13 C 2.199995 2.952180 2.398359 2.398860 3.592952 14 H 3.439822 3.892178 4.113161 3.065775 3.941514 15 H 2.351124 2.884694 2.235229 2.967831 3.737593 16 H 2.654440 3.724134 2.607867 2.559935 4.374162 6 7 8 9 10 6 H 0.000000 7 C 2.400446 0.000000 8 C 3.362723 1.358899 0.000000 9 H 2.619858 1.098683 2.142265 0.000000 10 H 2.228249 1.100096 2.159889 1.850712 0.000000 11 C 3.853162 2.432292 1.422777 3.427756 2.760545 12 H 4.120619 2.138098 1.102332 2.479427 3.121433 13 C 3.588582 2.859985 2.432124 3.949657 2.673895 14 H 4.797187 3.392498 2.160189 4.284193 3.844675 15 H 3.182182 2.672879 2.759524 3.724064 2.075816 16 H 4.400095 3.949042 3.427392 5.031623 3.724803 11 12 13 14 15 11 C 0.000000 12 H 2.160047 0.000000 13 C 1.358831 3.392299 0.000000 14 H 1.102317 2.425531 2.138062 0.000000 15 H 2.159540 3.843695 1.100083 3.121260 0.000000 16 H 2.142306 4.283759 1.098591 2.479644 1.851552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.492822 0.672286 -0.255905 2 6 0 -1.488258 -0.684951 -0.250288 3 1 0 -1.971566 1.246433 0.550417 4 1 0 -1.268683 1.239765 -1.170119 5 1 0 -1.265127 -1.258841 -1.160703 6 1 0 -1.959956 -1.254981 0.563123 7 6 0 0.433774 -1.428967 0.519265 8 6 0 1.244115 -0.705059 -0.296768 9 1 0 0.330440 -2.515541 0.393630 10 1 0 0.060302 -1.040586 1.478374 11 6 0 1.236751 0.717698 -0.295044 12 1 0 1.808716 -1.202430 -1.102363 13 6 0 0.419530 1.430979 0.523370 14 1 0 1.796226 1.223067 -1.099216 15 1 0 0.049786 1.035201 1.480884 16 1 0 0.301320 2.515995 0.398190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3165961 3.7986772 2.4192531 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9820211483 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107458218347 A.U. after 15 cycles Convg = 0.9394D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007866594 -0.007741246 -0.018333451 2 6 -0.006954469 -0.008050357 -0.018751150 3 1 -0.000023977 0.000016589 0.000048284 4 1 -0.000058690 -0.000097826 -0.000082016 5 1 0.000056673 -0.000010671 0.000022111 6 1 0.000037680 -0.000001971 -0.000084928 7 6 0.006919418 0.007962386 0.019153370 8 6 -0.000037176 0.000048915 -0.000126418 9 1 -0.000050048 -0.000000868 -0.000295123 10 1 -0.000037487 0.000056491 -0.000049063 11 6 0.000070529 0.000141291 0.000004663 12 1 0.000014473 -0.000004257 0.000099213 13 6 -0.007719141 0.007632981 0.018428609 14 1 -0.000003916 0.000001067 0.000066591 15 1 -0.000052695 0.000034664 -0.000075323 16 1 -0.000027770 0.000012813 -0.000025368 ------------------------------------------------------------------- Cartesian Forces: Max 0.019153370 RMS 0.006222435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010032272 RMS 0.001866106 Search for a local minimum. Step number 14 out of a maximum of 100 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 8 9 10 11 12 13 14 DE= -8.67D-06 DEPred=-6.05D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 4.7611D+00 1.0401D-01 Trust test= 1.43D+00 RLast= 3.47D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00593 0.01189 0.01714 0.02388 0.02725 Eigenvalues --- 0.03074 0.03287 0.03705 0.04061 0.04940 Eigenvalues --- 0.05334 0.05548 0.06050 0.07031 0.07216 Eigenvalues --- 0.07529 0.08413 0.09654 0.10442 0.10918 Eigenvalues --- 0.11284 0.12275 0.12587 0.13328 0.15113 Eigenvalues --- 0.16964 0.24251 0.25245 0.26475 0.29499 Eigenvalues --- 0.33110 0.33314 0.33880 0.33894 0.33944 Eigenvalues --- 0.34357 0.44463 0.52223 0.57798 0.72639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35174254D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65539 -0.81770 0.11558 0.09966 -0.05292 Iteration 1 RMS(Cart)= 0.00124714 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56484 -0.00163 0.00019 -0.00014 0.00006 2.56490 R2 2.07784 0.00001 -0.00005 0.00009 0.00005 2.07788 R3 2.07703 -0.00040 0.00009 0.00004 0.00013 2.07716 R4 4.15739 0.00908 0.00000 0.00000 0.00001 4.15739 R5 4.44298 0.00453 -0.00051 -0.00120 -0.00171 4.44127 R6 2.07697 -0.00082 0.00020 -0.00014 0.00006 2.07703 R7 2.07790 0.00000 0.00008 -0.00007 0.00001 2.07792 R8 4.15739 0.01003 0.00000 0.00000 0.00001 4.15740 R9 4.43695 0.00420 -0.00019 -0.00046 -0.00066 4.43629 R10 5.11118 0.00297 0.00538 0.00169 0.00707 5.11825 R11 4.53319 0.00383 0.00215 -0.00078 0.00137 4.53456 R12 4.52648 0.00403 0.00177 -0.00030 0.00147 4.52795 R13 5.12299 0.00257 0.00151 0.00014 0.00165 5.12464 R14 2.56795 -0.00045 0.00039 -0.00014 0.00025 2.56820 R15 2.07621 -0.00001 -0.00004 -0.00007 -0.00011 2.07610 R16 2.07888 -0.00012 0.00012 -0.00035 -0.00022 2.07865 R17 2.68866 0.00158 -0.00080 0.00042 -0.00038 2.68828 R18 2.08311 -0.00001 0.00025 -0.00024 0.00001 2.08312 R19 2.56782 -0.00032 0.00012 0.00025 0.00037 2.56819 R20 2.08308 -0.00001 0.00022 -0.00021 0.00001 2.08309 R21 2.07886 0.00064 -0.00020 0.00004 -0.00016 2.07869 R22 2.07604 0.00003 -0.00004 0.00010 0.00006 2.07610 A1 2.11834 0.00052 0.00043 -0.00011 0.00032 2.11866 A2 2.11654 -0.00024 -0.00009 0.00010 0.00001 2.11655 A3 1.72045 0.00121 0.00017 0.00046 0.00063 1.72108 A4 2.01435 0.00000 -0.00063 -0.00003 -0.00065 2.01370 A5 1.22745 0.00066 -0.00012 -0.00002 -0.00014 1.22731 A6 1.98334 -0.00263 0.00094 -0.00039 0.00055 1.98388 A7 2.11694 0.00045 -0.00020 0.00000 -0.00019 2.11675 A8 2.11767 0.00022 0.00049 -0.00003 0.00046 2.11813 A9 1.92045 0.00000 0.00050 -0.00006 0.00044 1.92089 A10 1.72818 0.00078 0.00012 -0.00022 -0.00010 1.72808 A11 2.01436 -0.00018 -0.00057 -0.00003 -0.00060 2.01376 A12 1.97891 -0.00311 0.00099 -0.00012 0.00087 1.97977 A13 1.51146 0.00058 -0.00056 0.00040 -0.00016 1.51130 A14 1.22364 0.00064 -0.00011 0.00061 0.00051 1.22414 A15 1.38995 0.00186 -0.00160 -0.00002 -0.00162 1.38833 A16 1.15652 0.00275 -0.00092 0.00034 -0.00059 1.15594 A17 1.38703 0.00228 -0.00064 0.00038 -0.00025 1.38678 A18 1.70193 -0.00081 -0.00005 0.00046 0.00042 1.70235 A19 1.78472 0.00034 -0.00088 -0.00105 -0.00193 1.78279 A20 1.49405 0.00074 -0.00077 -0.00089 -0.00166 1.49240 A21 1.92369 -0.00317 -0.00019 -0.00013 -0.00032 1.92337 A22 2.11094 0.00044 -0.00001 -0.00012 -0.00012 2.11083 A23 2.13877 0.00048 -0.00029 0.00003 -0.00026 2.13851 A24 2.00085 -0.00014 0.00056 0.00029 0.00086 2.00170 A25 1.77202 -0.00056 -0.00032 -0.00017 -0.00048 1.77154 A26 1.72036 0.00040 0.00084 0.00062 0.00146 1.72183 A27 2.12809 0.00127 0.00031 -0.00008 0.00023 2.12833 A28 2.09893 -0.00103 -0.00036 0.00006 -0.00029 2.09864 A29 2.04287 -0.00015 0.00018 0.00007 0.00025 2.04312 A30 1.76952 -0.00036 0.00018 0.00001 0.00019 1.76971 A31 1.71694 0.00050 0.00103 0.00094 0.00197 1.71891 A32 2.12793 0.00136 0.00016 -0.00001 0.00015 2.12809 A33 2.04310 -0.00020 0.00018 -0.00003 0.00015 2.04325 A34 2.09900 -0.00106 -0.00029 0.00005 -0.00024 2.09876 A35 1.92757 -0.00254 -0.00056 -0.00063 -0.00119 1.92638 A36 1.49328 0.00090 -0.00045 -0.00037 -0.00083 1.49245 A37 2.13829 -0.00023 -0.00008 -0.00006 -0.00015 2.13815 A38 2.11124 0.00047 -0.00062 0.00022 -0.00040 2.11084 A39 2.00241 0.00025 0.00051 -0.00016 0.00035 2.00276 A40 1.19511 0.00242 0.00023 0.00052 0.00074 1.19585 D1 2.84661 0.00190 -0.00038 0.00037 -0.00001 2.84659 D2 -0.00421 -0.00007 0.00083 0.00062 0.00145 -0.00275 D3 -1.72364 -0.00090 0.00098 0.00017 0.00114 -1.72250 D4 -1.26328 -0.00127 0.00090 0.00003 0.00093 -1.26235 D5 -0.00524 0.00077 0.00089 0.00055 0.00143 -0.00381 D6 -2.85606 -0.00120 0.00209 0.00080 0.00290 -2.85316 D7 1.70769 -0.00203 0.00224 0.00035 0.00259 1.71028 D8 2.16805 -0.00240 0.00217 0.00021 0.00238 2.17043 D9 -2.17761 0.00336 -0.00044 0.00062 0.00018 -2.17743 D10 1.25476 0.00139 0.00077 0.00088 0.00165 1.25640 D11 -0.46468 0.00056 0.00092 0.00042 0.00134 -0.46334 D12 -0.00432 0.00019 0.00084 0.00028 0.00112 -0.00319 D13 -1.44665 0.00039 -0.00028 0.00008 -0.00021 -1.44687 D14 -1.94136 0.00078 -0.00019 0.00005 -0.00014 -1.94150 D15 1.96841 -0.00076 0.00074 0.00026 0.00100 1.96941 D16 1.47370 -0.00037 0.00084 0.00024 0.00107 1.47477 D17 0.59784 -0.00048 0.00074 0.00045 0.00118 0.59902 D18 0.10313 -0.00009 0.00083 0.00042 0.00125 0.10438 D19 2.04122 -0.00092 -0.00130 -0.00065 -0.00195 2.03927 D20 -2.14155 -0.00079 -0.00090 -0.00092 -0.00181 -2.14336 D21 -0.22275 0.00001 -0.00183 -0.00087 -0.00271 -0.22545 D22 1.44557 -0.00096 0.00116 0.00006 0.00123 1.44680 D23 -1.97058 0.00096 0.00018 -0.00018 0.00001 -1.97057 D24 -0.60619 0.00042 0.00025 0.00048 0.00073 -0.60546 D25 -0.90137 0.00082 -0.00043 -0.00044 -0.00088 -0.90224 D26 -3.06591 0.00054 -0.00016 -0.00015 -0.00031 -3.06622 D27 -3.03410 0.00036 -0.00082 -0.00055 -0.00138 -3.03548 D28 1.08454 0.00007 -0.00054 -0.00027 -0.00081 1.08373 D29 1.05131 -0.00037 -0.00045 -0.00062 -0.00107 1.05024 D30 -3.13896 -0.00052 0.00013 -0.00035 -0.00023 -3.13919 D31 -0.21680 -0.00002 -0.00162 -0.00082 -0.00245 -0.21925 D32 -2.21977 -0.00040 -0.00196 -0.00045 -0.00241 -2.22218 D33 -1.03997 0.00046 -0.00100 -0.00046 -0.00146 -1.04144 D34 -3.13445 0.00064 -0.00137 -0.00069 -0.00206 -3.13652 D35 1.05986 -0.00037 -0.00034 -0.00018 -0.00052 1.05934 D36 -1.90209 -0.00098 -0.00128 -0.00057 -0.00185 -1.90394 D37 2.96565 -0.00035 -0.00143 -0.00119 -0.00262 2.96303 D38 0.00370 -0.00097 -0.00238 -0.00157 -0.00395 -0.00025 D39 -0.46224 0.00295 -0.00012 -0.00027 -0.00039 -0.46263 D40 2.85900 0.00233 -0.00107 -0.00065 -0.00173 2.85727 D41 -0.00559 0.00011 0.00081 0.00050 0.00130 -0.00428 D42 1.11887 0.00038 -0.00026 -0.00053 -0.00079 1.11809 D43 -1.84946 -0.00020 -0.00058 -0.00060 -0.00118 -1.85064 D44 -1.12373 -0.00030 0.00082 0.00078 0.00159 -1.12213 D45 0.00073 -0.00003 -0.00025 -0.00025 -0.00050 0.00024 D46 -2.96760 -0.00061 -0.00057 -0.00032 -0.00089 -2.96849 D47 1.84370 0.00020 0.00168 0.00116 0.00283 1.84653 D48 2.96816 0.00047 0.00061 0.00013 0.00074 2.96890 D49 -0.00017 -0.00011 0.00030 0.00005 0.00035 0.00017 D50 0.46043 -0.00226 0.00083 0.00045 0.00129 0.46172 D51 -2.96118 -0.00004 0.00003 0.00042 0.00045 -2.96072 D52 -2.85985 -0.00156 0.00121 0.00052 0.00173 -2.85812 D53 0.00172 0.00066 0.00041 0.00049 0.00090 0.00262 D54 0.09912 -0.00009 0.00070 0.00039 0.00110 0.10021 D55 -1.65488 0.00195 -0.00083 -0.00039 -0.00121 -1.65609 D56 1.75068 -0.00018 0.00009 -0.00042 -0.00032 1.75036 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005883 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-1.472544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874914 -2.719448 -1.783944 2 6 0 -2.517971 -2.708211 -1.755517 3 1 0 -4.444896 -3.632897 -1.560825 4 1 0 -4.441778 -1.920429 -2.282387 5 1 0 -1.943798 -1.901753 -2.233026 6 1 0 -1.943337 -3.611839 -1.505838 7 6 0 -1.810117 -1.888176 0.159289 8 6 0 -2.542792 -0.743646 0.144807 9 1 0 -0.721657 -1.863996 0.012148 10 1 0 -2.197781 -2.833501 0.566751 11 6 0 -3.965018 -0.760688 0.118335 12 1 0 -2.049823 0.229174 -0.015665 13 6 0 -4.669822 -1.922609 0.106336 14 1 0 -4.474954 0.200006 -0.060958 15 1 0 -4.274152 -2.858389 0.527945 16 1 0 -5.751946 -1.924962 -0.083348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357286 0.000000 3 H 1.099569 2.146156 0.000000 4 H 1.099186 2.144580 1.858280 0.000000 5 H 2.144646 1.099119 3.115157 2.498537 0.000000 6 H 2.145855 1.099585 2.502251 3.115461 1.858278 7 C 2.954751 2.200000 3.597903 3.590050 2.396085 8 C 3.065685 2.733380 3.856806 3.298824 2.711843 9 H 3.728374 2.657835 4.412002 4.371198 2.556533 10 H 2.889905 2.347584 3.196113 3.739894 2.961657 11 C 2.731946 3.065634 3.361465 2.708462 3.303976 12 H 3.892574 3.445936 4.799946 3.934497 3.077138 13 C 2.199998 2.951970 2.398980 2.399584 3.592249 14 H 3.442665 3.893461 4.116024 3.071171 3.942337 15 H 2.350219 2.884601 2.234273 2.967462 3.737467 16 H 2.654522 3.724006 2.609284 2.559752 4.373058 6 7 8 9 10 6 H 0.000000 7 C 2.400294 0.000000 8 C 3.363109 1.359033 0.000000 9 H 2.617583 1.098626 2.142268 0.000000 10 H 2.228492 1.099977 2.159760 1.851071 0.000000 11 C 3.854114 2.432386 1.422575 3.427528 2.760572 12 H 4.121327 2.138045 1.102337 2.479144 3.121070 13 C 3.589752 2.860403 2.432220 3.949723 2.674452 14 H 4.798638 3.392693 2.160109 4.284003 3.844698 15 H 3.183812 2.673703 2.759808 3.724927 2.076883 16 H 4.401651 3.949461 3.427278 5.031564 3.725609 11 12 13 14 15 11 C 0.000000 12 H 2.160036 0.000000 13 C 1.359027 3.392558 0.000000 14 H 1.102322 2.425729 2.138096 0.000000 15 H 2.159559 3.843982 1.099997 3.121043 0.000000 16 H 2.142270 4.283759 1.098625 2.479254 1.851713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.494783 0.669949 -0.255120 2 6 0 -1.487039 -0.687308 -0.250714 3 1 0 -1.974359 1.242571 0.551827 4 1 0 -1.273765 1.238800 -1.169324 5 1 0 -1.263029 -1.259703 -1.161894 6 1 0 -1.958015 -1.259608 0.561531 7 6 0 0.435962 -1.428421 0.519234 8 6 0 1.245917 -0.703113 -0.296163 9 1 0 0.332746 -2.514748 0.391884 10 1 0 0.061453 -1.040579 1.478020 11 6 0 1.236428 0.719429 -0.294708 12 1 0 1.812915 -1.200036 -1.100359 13 6 0 0.416957 1.431917 0.522471 14 1 0 1.796548 1.225637 -1.097910 15 1 0 0.047481 1.036256 1.480037 16 1 0 0.297372 2.516690 0.396197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3172599 3.7969422 2.4179793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9728848880 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107455528967 A.U. after 11 cycles Convg = 0.2315D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007799636 -0.007714340 -0.018324890 2 6 -0.006907381 -0.008030484 -0.018793103 3 1 0.000020116 0.000013453 0.000068491 4 1 -0.000023828 -0.000069181 0.000011208 5 1 0.000038554 0.000008994 0.000044485 6 1 -0.000009483 -0.000007597 -0.000026102 7 6 0.006761051 0.008054374 0.018894115 8 6 0.000141891 -0.000016096 -0.000030785 9 1 -0.000008273 -0.000007688 -0.000177195 10 1 -0.000028038 -0.000007179 -0.000005676 11 6 -0.000112890 -0.000016748 -0.000003130 12 1 -0.000006560 -0.000001844 0.000031818 13 6 -0.007633641 0.007817931 0.018355477 14 1 0.000008031 0.000000881 0.000032231 15 1 -0.000037241 -0.000009303 -0.000057554 16 1 -0.000001946 -0.000015173 -0.000019389 ------------------------------------------------------------------- Cartesian Forces: Max 0.018894115 RMS 0.006200649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009993371 RMS 0.001859439 Search for a local minimum. Step number 15 out of a maximum of 100 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 8 9 10 11 12 13 14 15 DE= -2.69D-06 DEPred=-1.47D-06 R= 1.83D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 4.7611D+00 4.3977D-02 Trust test= 1.83D+00 RLast= 1.47D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00531 0.01114 0.01611 0.02271 0.02724 Eigenvalues --- 0.02873 0.03215 0.03316 0.03735 0.04815 Eigenvalues --- 0.05167 0.05518 0.05777 0.06959 0.07191 Eigenvalues --- 0.07464 0.07575 0.09427 0.10340 0.11025 Eigenvalues --- 0.11208 0.12284 0.12541 0.13158 0.15289 Eigenvalues --- 0.16973 0.24269 0.25464 0.26561 0.29668 Eigenvalues --- 0.33111 0.33303 0.33879 0.33887 0.33968 Eigenvalues --- 0.34378 0.45128 0.53050 0.57854 0.74716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.32065934D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13001 -1.18449 -0.05770 0.19375 -0.08156 Iteration 1 RMS(Cart)= 0.00118098 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56490 -0.00166 -0.00020 0.00005 -0.00014 2.56476 R2 2.07788 -0.00001 0.00004 -0.00003 0.00001 2.07789 R3 2.07716 -0.00044 0.00002 -0.00009 -0.00007 2.07709 R4 4.15739 0.00905 0.00001 0.00000 0.00001 4.15740 R5 4.44127 0.00453 -0.00175 -0.00017 -0.00194 4.43933 R6 2.07703 -0.00082 0.00008 -0.00004 0.00004 2.07707 R7 2.07792 0.00000 0.00001 0.00000 0.00001 2.07793 R8 4.15740 0.00999 0.00001 0.00000 0.00000 4.15740 R9 4.43629 0.00421 -0.00144 0.00066 -0.00079 4.43550 R10 5.11825 0.00290 0.00437 0.00063 0.00500 5.12325 R11 4.53456 0.00381 -0.00058 0.00000 -0.00058 4.53397 R12 4.52795 0.00401 0.00004 0.00020 0.00023 4.52817 R13 5.12464 0.00255 0.00014 0.00073 0.00086 5.12550 R14 2.56820 -0.00055 -0.00007 0.00005 -0.00001 2.56818 R15 2.07610 0.00002 0.00000 0.00006 0.00005 2.07615 R16 2.07865 -0.00007 -0.00020 0.00013 -0.00006 2.07859 R17 2.68828 0.00164 -0.00001 0.00005 0.00004 2.68832 R18 2.08312 -0.00001 -0.00011 0.00008 -0.00004 2.08308 R19 2.56819 -0.00046 0.00012 -0.00014 -0.00002 2.56817 R20 2.08309 -0.00001 -0.00009 0.00005 -0.00004 2.08304 R21 2.07869 0.00068 -0.00007 0.00000 -0.00007 2.07863 R22 2.07610 0.00001 0.00017 -0.00011 0.00006 2.07616 A1 2.11866 0.00047 0.00004 -0.00025 -0.00021 2.11845 A2 2.11655 -0.00022 0.00026 0.00017 0.00044 2.11699 A3 1.72108 0.00118 0.00068 0.00024 0.00092 1.72200 A4 2.01370 0.00002 -0.00033 0.00006 -0.00027 2.01343 A5 1.22731 0.00065 -0.00040 -0.00033 -0.00073 1.22658 A6 1.98388 -0.00262 -0.00040 0.00000 -0.00040 1.98348 A7 2.11675 0.00045 0.00017 0.00015 0.00032 2.11708 A8 2.11813 0.00018 0.00027 -0.00024 0.00004 2.11816 A9 1.92089 -0.00002 0.00004 -0.00034 -0.00030 1.92059 A10 1.72808 0.00076 -0.00042 -0.00040 -0.00081 1.72726 A11 2.01376 -0.00015 -0.00053 0.00015 -0.00038 2.01339 A12 1.97977 -0.00309 0.00016 0.00009 0.00026 1.98003 A13 1.51130 0.00059 0.00012 0.00006 0.00018 1.51148 A14 1.22414 0.00062 0.00059 0.00005 0.00065 1.22479 A15 1.38833 0.00186 -0.00049 -0.00020 -0.00070 1.38763 A16 1.15594 0.00275 0.00025 0.00001 0.00025 1.15619 A17 1.38678 0.00227 0.00043 -0.00004 0.00039 1.38717 A18 1.70235 -0.00079 0.00051 0.00026 0.00077 1.70313 A19 1.78279 0.00037 -0.00240 -0.00059 -0.00299 1.77980 A20 1.49240 0.00078 -0.00227 -0.00048 -0.00275 1.48964 A21 1.92337 -0.00316 -0.00061 0.00029 -0.00031 1.92306 A22 2.11083 0.00043 -0.00041 0.00018 -0.00025 2.11058 A23 2.13851 0.00050 0.00020 -0.00008 0.00012 2.13863 A24 2.00170 -0.00018 0.00093 -0.00010 0.00083 2.00253 A25 1.77154 -0.00056 -0.00007 -0.00002 -0.00009 1.77144 A26 1.72183 0.00039 0.00106 -0.00002 0.00104 1.72286 A27 2.12833 0.00124 -0.00010 -0.00009 -0.00019 2.12813 A28 2.09864 -0.00100 -0.00010 0.00023 0.00014 2.09878 A29 2.04312 -0.00014 0.00039 -0.00019 0.00020 2.04332 A30 1.76971 -0.00036 0.00003 0.00007 0.00010 1.76981 A31 1.71891 0.00049 0.00155 0.00027 0.00181 1.72072 A32 2.12809 0.00134 -0.00017 -0.00002 -0.00019 2.12789 A33 2.04325 -0.00020 0.00035 -0.00016 0.00018 2.04344 A34 2.09876 -0.00104 -0.00018 0.00019 0.00002 2.09877 A35 1.92638 -0.00253 -0.00106 -0.00014 -0.00120 1.92518 A36 1.49245 0.00089 -0.00032 -0.00052 -0.00085 1.49160 A37 2.13815 -0.00021 0.00036 -0.00018 0.00018 2.13833 A38 2.11084 0.00048 -0.00039 0.00026 -0.00013 2.11072 A39 2.00276 0.00023 -0.00023 0.00002 -0.00021 2.00254 A40 1.19585 0.00240 0.00076 0.00008 0.00084 1.19669 D1 2.84659 0.00191 0.00101 0.00047 0.00148 2.84807 D2 -0.00275 -0.00009 0.00142 0.00019 0.00161 -0.00114 D3 -1.72250 -0.00090 0.00111 0.00045 0.00157 -1.72093 D4 -1.26235 -0.00125 0.00098 0.00035 0.00133 -1.26102 D5 -0.00381 0.00077 0.00114 0.00055 0.00169 -0.00212 D6 -2.85316 -0.00122 0.00156 0.00026 0.00182 -2.85134 D7 1.71028 -0.00203 0.00125 0.00053 0.00178 1.71206 D8 2.17043 -0.00239 0.00111 0.00042 0.00154 2.17197 D9 -2.17743 0.00335 0.00094 0.00024 0.00118 -2.17626 D10 1.25640 0.00136 0.00136 -0.00005 0.00130 1.25771 D11 -0.46334 0.00055 0.00105 0.00022 0.00126 -0.46208 D12 -0.00319 0.00019 0.00091 0.00012 0.00103 -0.00217 D13 -1.44687 0.00037 0.00022 -0.00034 -0.00013 -1.44699 D14 -1.94150 0.00079 0.00031 -0.00035 -0.00004 -1.94155 D15 1.96941 -0.00078 0.00029 -0.00022 0.00007 1.96948 D16 1.47477 -0.00036 0.00038 -0.00023 0.00015 1.47493 D17 0.59902 -0.00051 0.00103 0.00014 0.00117 0.60019 D18 0.10438 -0.00009 0.00112 0.00013 0.00125 0.10564 D19 2.03927 -0.00090 -0.00181 0.00010 -0.00172 2.03756 D20 -2.14336 -0.00081 -0.00198 -0.00023 -0.00221 -2.14557 D21 -0.22545 0.00001 -0.00239 -0.00028 -0.00267 -0.22812 D22 1.44680 -0.00095 0.00036 -0.00022 0.00015 1.44695 D23 -1.97057 0.00097 0.00009 -0.00001 0.00008 -1.97049 D24 -0.60546 0.00042 0.00066 0.00014 0.00080 -0.60465 D25 -0.90224 0.00081 -0.00112 -0.00018 -0.00130 -0.90355 D26 -3.06622 0.00051 -0.00011 -0.00028 -0.00040 -3.06662 D27 -3.03548 0.00038 -0.00147 0.00010 -0.00136 -3.03684 D28 1.08373 0.00009 -0.00045 0.00000 -0.00046 1.08327 D29 1.05024 -0.00038 -0.00123 -0.00035 -0.00159 1.04865 D30 -3.13919 -0.00053 -0.00037 -0.00042 -0.00079 -3.13998 D31 -0.21925 -0.00001 -0.00225 -0.00026 -0.00251 -0.22176 D32 -2.22218 -0.00038 -0.00179 -0.00008 -0.00187 -2.22405 D33 -1.04144 0.00047 -0.00078 -0.00006 -0.00085 -1.04228 D34 -3.13652 0.00066 -0.00152 0.00015 -0.00137 -3.13789 D35 1.05934 -0.00036 0.00008 -0.00005 0.00004 1.05938 D36 -1.90394 -0.00096 -0.00127 0.00031 -0.00096 -1.90490 D37 2.96303 -0.00029 -0.00264 -0.00052 -0.00316 2.95987 D38 -0.00025 -0.00089 -0.00400 -0.00016 -0.00416 -0.00441 D39 -0.46263 0.00293 0.00059 -0.00057 0.00001 -0.46263 D40 2.85727 0.00233 -0.00077 -0.00022 -0.00099 2.85628 D41 -0.00428 0.00011 0.00106 0.00020 0.00126 -0.00302 D42 1.11809 0.00039 -0.00093 0.00000 -0.00093 1.11716 D43 -1.85064 -0.00019 -0.00090 -0.00009 -0.00099 -1.85163 D44 -1.12213 -0.00031 0.00113 0.00041 0.00154 -1.12060 D45 0.00024 -0.00002 -0.00085 0.00020 -0.00065 -0.00041 D46 -2.96849 -0.00060 -0.00082 0.00011 -0.00072 -2.96921 D47 1.84653 0.00018 0.00241 0.00010 0.00250 1.84903 D48 2.96890 0.00047 0.00042 -0.00011 0.00032 2.96922 D49 0.00017 -0.00011 0.00045 -0.00020 0.00025 0.00042 D50 0.46172 -0.00226 0.00122 0.00003 0.00126 0.46298 D51 -2.96072 -0.00005 0.00004 0.00050 0.00053 -2.96019 D52 -2.85812 -0.00157 0.00124 0.00009 0.00134 -2.85678 D53 0.00262 0.00064 0.00006 0.00055 0.00062 0.00324 D54 0.10021 -0.00009 0.00104 0.00011 0.00115 0.10136 D55 -1.65609 0.00193 -0.00111 -0.00009 -0.00120 -1.65729 D56 1.75036 -0.00020 0.00003 -0.00056 -0.00052 1.74984 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005124 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-9.568020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874567 -2.720655 -1.783657 2 6 0 -2.517700 -2.708250 -1.755633 3 1 0 -4.443526 -3.634432 -1.559250 4 1 0 -4.442629 -1.923053 -2.282920 5 1 0 -1.944054 -1.901298 -2.232989 6 1 0 -1.942169 -3.611465 -1.506502 7 6 0 -1.810605 -1.888231 0.159462 8 6 0 -2.542683 -0.743323 0.145518 9 1 0 -0.722500 -1.864554 0.009437 10 1 0 -2.198663 -2.833593 0.566370 11 6 0 -3.964936 -0.759893 0.118948 12 1 0 -2.049219 0.229466 -0.013473 13 6 0 -4.669869 -1.921707 0.105570 14 1 0 -4.474735 0.201063 -0.059183 15 1 0 -4.274976 -2.857814 0.527092 16 1 0 -5.751925 -1.923623 -0.084687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357213 0.000000 3 H 1.099573 2.145969 0.000000 4 H 1.099148 2.144742 1.858095 0.000000 5 H 2.144790 1.099140 3.115290 2.499168 0.000000 6 H 2.145815 1.099591 2.502018 3.115423 1.858080 7 C 2.954417 2.200001 3.596590 3.590821 2.396206 8 C 3.066834 2.734216 3.857194 3.301343 2.712298 9 H 3.726073 2.655191 4.409000 4.370090 2.553824 10 H 2.888605 2.347167 3.193589 3.739374 2.961488 11 C 2.733617 3.066698 3.362792 2.711107 3.304296 12 H 3.894697 3.447430 4.801234 3.938546 3.078550 13 C 2.200000 2.952043 2.399225 2.399275 3.591565 14 H 3.445352 3.895129 4.118519 3.075371 3.943311 15 H 2.349192 2.884653 2.232570 2.966151 3.737133 16 H 2.654474 3.723964 2.610194 2.558610 4.372137 6 7 8 9 10 6 H 0.000000 7 C 2.400476 0.000000 8 C 3.363931 1.359025 0.000000 9 H 2.614835 1.098654 2.142136 0.000000 10 H 2.228828 1.099942 2.159791 1.851558 0.000000 11 C 3.855534 2.432269 1.422597 3.427194 2.760460 12 H 4.122300 2.138103 1.102317 2.479038 3.121039 13 C 3.590879 2.859968 2.432099 3.948954 2.674086 14 H 4.800417 3.392720 2.160230 4.283778 3.844602 15 H 3.185198 2.673644 2.759984 3.724865 2.076826 16 H 4.402796 3.949034 3.427147 5.030653 3.725264 11 12 13 14 15 11 C 0.000000 12 H 2.160171 0.000000 13 C 1.359015 3.392569 0.000000 14 H 1.102299 2.426113 2.138078 0.000000 15 H 2.159625 3.844152 1.099962 3.120954 0.000000 16 H 2.142210 4.283795 1.098656 2.479145 1.851584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.494100 0.672703 -0.254586 2 6 0 -1.488590 -0.684495 -0.251335 3 1 0 -1.972129 1.245236 0.553347 4 1 0 -1.273157 1.242355 -1.168264 5 1 0 -1.264962 -1.256794 -1.162693 6 1 0 -1.961134 -1.256750 0.560038 7 6 0 0.432824 -1.428810 0.519488 8 6 0 1.245187 -0.705740 -0.295487 9 1 0 0.325043 -2.514514 0.390381 10 1 0 0.058358 -1.039833 1.477792 11 6 0 1.238870 0.716843 -0.294388 12 1 0 1.812470 -1.204312 -1.098431 13 6 0 0.419671 1.431128 0.521476 14 1 0 1.801313 1.221775 -1.096737 15 1 0 0.048769 1.036971 1.479071 16 1 0 0.302253 2.516085 0.394483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3190264 3.7950449 2.4170802 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9691529576 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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=879586. SCF Done: E(RAM1) = 0.107454024160 A.U. after 9 cycles Convg = 0.5541D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007729785 -0.007741344 -0.018326618 2 6 -0.006826797 -0.007993480 -0.018805968 3 1 0.000014139 -0.000008010 0.000045533 4 1 -0.000009455 -0.000017356 0.000031597 5 1 0.000002072 0.000007003 0.000022043 6 1 -0.000017528 -0.000008802 0.000014206 7 6 0.006807345 0.008046991 0.018649623 8 6 0.000092135 -0.000017780 0.000063189 9 1 -0.000001722 -0.000021739 -0.000012552 10 1 0.000003020 -0.000002674 0.000032316 11 6 -0.000059358 -0.000036560 -0.000020207 12 1 -0.000013735 -0.000004997 -0.000021773 13 6 -0.007735857 0.007822165 0.018380729 14 1 0.000016719 0.000010570 0.000006393 15 1 -0.000007735 -0.000020548 -0.000039867 16 1 0.000006973 -0.000013437 -0.000018644 ------------------------------------------------------------------- Cartesian Forces: Max 0.018805968 RMS 0.006187218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009985845 RMS 0.001858884 Search for a local minimum. Step number 16 out of a maximum of 100 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 8 9 10 11 12 13 14 15 16 DE= -1.50D-06 DEPred=-9.57D-07 R= 1.57D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 4.7611D+00 3.9571D-02 Trust test= 1.57D+00 RLast= 1.32D-02 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00514 0.01053 0.01590 0.01902 0.02694 Eigenvalues --- 0.02729 0.03129 0.03306 0.03713 0.04669 Eigenvalues --- 0.05225 0.05489 0.06115 0.06815 0.07202 Eigenvalues --- 0.07243 0.07559 0.09327 0.10147 0.10823 Eigenvalues --- 0.11340 0.12191 0.12481 0.13087 0.15215 Eigenvalues --- 0.17027 0.24280 0.25458 0.26590 0.29554 Eigenvalues --- 0.33113 0.33287 0.33878 0.33906 0.33976 Eigenvalues --- 0.34396 0.45118 0.52491 0.58083 0.73020 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.29571195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48251 -0.71037 0.15917 0.10155 -0.03287 Iteration 1 RMS(Cart)= 0.00039295 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56476 -0.00158 -0.00009 0.00007 -0.00002 2.56474 R2 2.07789 0.00001 0.00000 0.00005 0.00005 2.07794 R3 2.07709 -0.00043 -0.00008 0.00004 -0.00004 2.07705 R4 4.15740 0.00905 0.00000 0.00000 0.00000 4.15740 R5 4.43933 0.00455 -0.00073 -0.00015 -0.00088 4.43845 R6 2.07707 -0.00083 -0.00004 -0.00001 -0.00005 2.07703 R7 2.07793 0.00000 -0.00001 0.00003 0.00001 2.07794 R8 4.15740 0.00999 0.00000 0.00000 0.00000 4.15740 R9 4.43550 0.00423 -0.00034 0.00042 0.00007 4.43558 R10 5.12325 0.00287 0.00088 -0.00005 0.00082 5.12407 R11 4.53397 0.00381 -0.00046 -0.00028 -0.00075 4.53323 R12 4.52817 0.00402 -0.00022 0.00004 -0.00018 4.52799 R13 5.12550 0.00254 0.00012 0.00019 0.00030 5.12580 R14 2.56818 -0.00052 -0.00010 -0.00002 -0.00013 2.56806 R15 2.07615 0.00000 0.00005 -0.00004 0.00001 2.07616 R16 2.07859 -0.00008 0.00000 -0.00002 -0.00002 2.07857 R17 2.68832 0.00162 0.00019 -0.00005 0.00014 2.68846 R18 2.08308 -0.00001 -0.00005 0.00000 -0.00005 2.08303 R19 2.56817 -0.00043 -0.00010 0.00005 -0.00005 2.56812 R20 2.08304 0.00000 -0.00005 0.00003 -0.00001 2.08303 R21 2.07863 0.00069 0.00002 0.00004 0.00006 2.07869 R22 2.07616 0.00000 0.00001 -0.00001 0.00001 2.07617 A1 2.11845 0.00048 -0.00022 -0.00007 -0.00029 2.11816 A2 2.11699 -0.00023 0.00021 0.00002 0.00022 2.11721 A3 1.72200 0.00118 0.00024 0.00035 0.00060 1.72259 A4 2.01343 0.00003 0.00006 0.00003 0.00009 2.01352 A5 1.22658 0.00066 -0.00033 -0.00021 -0.00054 1.22604 A6 1.98348 -0.00261 -0.00022 -0.00017 -0.00039 1.98310 A7 2.11708 0.00044 0.00018 0.00009 0.00026 2.11734 A8 2.11816 0.00018 -0.00014 -0.00006 -0.00020 2.11796 A9 1.92059 -0.00001 -0.00023 -0.00021 -0.00045 1.92015 A10 1.72726 0.00077 -0.00035 -0.00025 -0.00060 1.72666 A11 2.01339 -0.00013 0.00004 0.00004 0.00008 2.01347 A12 1.98003 -0.00308 -0.00006 -0.00001 -0.00006 1.97997 A13 1.51148 0.00057 0.00009 -0.00001 0.00008 1.51156 A14 1.22479 0.00060 0.00013 0.00004 0.00017 1.22496 A15 1.38763 0.00185 -0.00001 -0.00002 -0.00003 1.38759 A16 1.15619 0.00274 0.00020 0.00013 0.00032 1.15651 A17 1.38717 0.00226 0.00024 0.00001 0.00024 1.38741 A18 1.70313 -0.00081 0.00032 0.00009 0.00041 1.70353 A19 1.77980 0.00045 -0.00073 -0.00019 -0.00092 1.77888 A20 1.48964 0.00085 -0.00065 -0.00011 -0.00076 1.48888 A21 1.92306 -0.00315 -0.00014 0.00022 0.00008 1.92314 A22 2.11058 0.00045 -0.00008 0.00016 0.00007 2.11065 A23 2.13863 0.00049 0.00013 -0.00010 0.00003 2.13865 A24 2.00253 -0.00022 0.00011 -0.00010 0.00001 2.00255 A25 1.77144 -0.00056 0.00001 -0.00001 0.00001 1.77145 A26 1.72286 0.00038 0.00020 -0.00016 0.00004 1.72291 A27 2.12813 0.00126 -0.00017 0.00004 -0.00014 2.12800 A28 2.09878 -0.00101 0.00018 0.00000 0.00018 2.09896 A29 2.04332 -0.00016 0.00001 -0.00009 -0.00007 2.04325 A30 1.76981 -0.00035 0.00002 0.00007 0.00008 1.76989 A31 1.72072 0.00047 0.00043 0.00010 0.00053 1.72126 A32 2.12789 0.00137 -0.00014 0.00012 -0.00002 2.12788 A33 2.04344 -0.00022 0.00002 -0.00016 -0.00013 2.04330 A34 2.09877 -0.00105 0.00011 0.00004 0.00015 2.09892 A35 1.92518 -0.00252 -0.00041 -0.00008 -0.00049 1.92469 A36 1.49160 0.00090 -0.00023 -0.00018 -0.00040 1.49120 A37 2.13833 -0.00023 0.00009 -0.00004 0.00005 2.13838 A38 2.11072 0.00049 0.00012 0.00002 0.00014 2.11085 A39 2.00254 0.00024 -0.00020 0.00007 -0.00013 2.00241 A40 1.19669 0.00239 0.00031 0.00007 0.00038 1.19706 D1 2.84807 0.00189 0.00070 0.00023 0.00093 2.84900 D2 -0.00114 -0.00010 0.00038 -0.00004 0.00035 -0.00080 D3 -1.72093 -0.00090 0.00049 0.00015 0.00064 -1.72029 D4 -1.26102 -0.00126 0.00044 0.00006 0.00050 -1.26053 D5 -0.00212 0.00076 0.00051 0.00028 0.00079 -0.00133 D6 -2.85134 -0.00124 0.00020 0.00001 0.00021 -2.85113 D7 1.71206 -0.00204 0.00030 0.00020 0.00050 1.71256 D8 2.17197 -0.00239 0.00025 0.00011 0.00036 2.17233 D9 -2.17626 0.00334 0.00047 0.00020 0.00066 -2.17560 D10 1.25771 0.00135 0.00016 -0.00007 0.00008 1.25779 D11 -0.46208 0.00055 0.00026 0.00011 0.00037 -0.46170 D12 -0.00217 0.00019 0.00021 0.00002 0.00023 -0.00194 D13 -1.44699 0.00038 -0.00005 -0.00014 -0.00019 -1.44719 D14 -1.94155 0.00079 -0.00002 -0.00023 -0.00025 -1.94179 D15 1.96948 -0.00077 -0.00018 -0.00008 -0.00026 1.96922 D16 1.47493 -0.00036 -0.00015 -0.00016 -0.00031 1.47461 D17 0.60019 -0.00051 0.00026 0.00022 0.00048 0.60067 D18 0.10564 -0.00010 0.00029 0.00014 0.00043 0.10607 D19 2.03756 -0.00090 -0.00031 -0.00011 -0.00042 2.03713 D20 -2.14557 -0.00081 -0.00062 -0.00029 -0.00090 -2.14647 D21 -0.22812 0.00003 -0.00061 -0.00028 -0.00090 -0.22902 D22 1.44695 -0.00095 -0.00017 -0.00019 -0.00036 1.44658 D23 -1.97049 0.00097 0.00009 0.00005 0.00014 -1.97035 D24 -0.60465 0.00041 0.00023 0.00010 0.00033 -0.60432 D25 -0.90355 0.00083 -0.00040 -0.00009 -0.00050 -0.90404 D26 -3.06662 0.00050 -0.00020 -0.00024 -0.00044 -3.06706 D27 -3.03684 0.00041 -0.00025 0.00001 -0.00024 -3.03708 D28 1.08327 0.00008 -0.00005 -0.00013 -0.00018 1.08309 D29 1.04865 -0.00036 -0.00050 -0.00021 -0.00070 1.04795 D30 -3.13998 -0.00055 -0.00033 -0.00032 -0.00065 -3.14062 D31 -0.22176 0.00000 -0.00058 -0.00029 -0.00086 -0.22263 D32 -2.22405 -0.00038 -0.00024 -0.00029 -0.00053 -2.22458 D33 -1.04228 0.00045 -0.00008 -0.00011 -0.00018 -1.04247 D34 -3.13789 0.00066 -0.00016 0.00004 -0.00012 -3.13801 D35 1.05938 -0.00037 0.00008 -0.00005 0.00003 1.05941 D36 -1.90490 -0.00096 -0.00004 0.00025 0.00022 -1.90468 D37 2.95987 -0.00022 -0.00062 -0.00016 -0.00078 2.95909 D38 -0.00441 -0.00081 -0.00074 0.00014 -0.00059 -0.00500 D39 -0.46263 0.00291 0.00007 -0.00036 -0.00029 -0.46291 D40 2.85628 0.00232 -0.00004 -0.00005 -0.00010 2.85618 D41 -0.00302 0.00010 0.00029 0.00015 0.00044 -0.00258 D42 1.11716 0.00041 -0.00025 0.00007 -0.00018 1.11698 D43 -1.85163 -0.00017 -0.00024 0.00005 -0.00019 -1.85182 D44 -1.12060 -0.00032 0.00042 0.00022 0.00063 -1.11996 D45 -0.00041 -0.00001 -0.00012 0.00013 0.00001 -0.00040 D46 -2.96921 -0.00059 -0.00011 0.00012 0.00000 -2.96920 D47 1.84903 0.00017 0.00054 -0.00007 0.00047 1.84951 D48 2.96922 0.00047 0.00001 -0.00015 -0.00015 2.96907 D49 0.00042 -0.00011 0.00002 -0.00017 -0.00016 0.00027 D50 0.46298 -0.00227 0.00013 -0.00001 0.00012 0.46310 D51 -2.96019 -0.00004 0.00014 0.00021 0.00035 -2.95984 D52 -2.85678 -0.00159 0.00011 -0.00001 0.00010 -2.85668 D53 0.00324 0.00065 0.00012 0.00021 0.00033 0.00357 D54 0.10136 -0.00010 0.00027 0.00014 0.00041 0.10177 D55 -1.65729 0.00196 -0.00023 0.00012 -0.00011 -1.65740 D56 1.74984 -0.00019 -0.00028 -0.00008 -0.00036 1.74948 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.507572D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3572 -DE/DX = -0.0016 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0991 -DE/DX = -0.0004 ! ! R4 R(1,13) 2.2 -DE/DX = 0.0091 ! ! R5 R(1,15) 2.3492 -DE/DX = 0.0046 ! ! R6 R(2,5) 1.0991 -DE/DX = -0.0008 ! ! R7 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2 -DE/DX = 0.01 ! ! R9 R(2,10) 2.3472 -DE/DX = 0.0042 ! ! R10 R(4,11) 2.7111 -DE/DX = 0.0029 ! ! R11 R(4,13) 2.3993 -DE/DX = 0.0038 ! ! R12 R(5,7) 2.3962 -DE/DX = 0.004 ! ! R13 R(5,8) 2.7123 -DE/DX = 0.0025 ! ! R14 R(7,8) 1.359 -DE/DX = -0.0005 ! ! R15 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0999 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.4226 -DE/DX = 0.0016 ! ! R18 R(8,12) 1.1023 -DE/DX = 0.0 ! ! R19 R(11,13) 1.359 -DE/DX = -0.0004 ! ! R20 R(11,14) 1.1023 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1 -DE/DX = 0.0007 ! ! R22 R(13,16) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3783 -DE/DX = 0.0005 ! ! A2 A(2,1,4) 121.2944 -DE/DX = -0.0002 ! ! A3 A(2,1,15) 98.6632 -DE/DX = 0.0012 ! ! A4 A(3,1,4) 115.3609 -DE/DX = 0.0 ! ! A5 A(3,1,15) 70.2777 -DE/DX = 0.0007 ! ! A6 A(4,1,15) 113.6452 -DE/DX = -0.0026 ! ! A7 A(1,2,5) 121.2996 -DE/DX = 0.0004 ! ! A8 A(1,2,6) 121.3619 -DE/DX = 0.0002 ! ! A9 A(1,2,7) 110.0418 -DE/DX = 0.0 ! ! A10 A(1,2,10) 98.9649 -DE/DX = 0.0008 ! ! A11 A(5,2,6) 115.3586 -DE/DX = -0.0001 ! ! A12 A(5,2,10) 113.4476 -DE/DX = -0.0031 ! ! A13 A(6,2,7) 86.6014 -DE/DX = 0.0006 ! ! A14 A(6,2,10) 70.1751 -DE/DX = 0.0006 ! ! A15 A(1,4,11) 79.5051 -DE/DX = 0.0019 ! ! A16 A(1,4,13) 66.2449 -DE/DX = 0.0027 ! ! A17 A(2,5,8) 79.4788 -DE/DX = 0.0023 ! ! A18 A(2,7,8) 97.5819 -DE/DX = -0.0008 ! ! A19 A(2,7,9) 101.975 -DE/DX = 0.0004 ! ! A20 A(5,7,9) 85.3502 -DE/DX = 0.0009 ! ! A21 A(5,7,10) 110.1831 -DE/DX = -0.0031 ! ! A22 A(8,7,9) 120.9273 -DE/DX = 0.0004 ! ! A23 A(8,7,10) 122.5344 -DE/DX = 0.0005 ! ! A24 A(9,7,10) 114.7367 -DE/DX = -0.0002 ! ! A25 A(5,8,11) 101.4963 -DE/DX = -0.0006 ! ! A26 A(5,8,12) 98.7128 -DE/DX = 0.0004 ! ! A27 A(7,8,11) 121.933 -DE/DX = 0.0013 ! ! A28 A(7,8,12) 120.2511 -DE/DX = -0.001 ! ! A29 A(11,8,12) 117.0738 -DE/DX = -0.0002 ! ! A30 A(4,11,8) 101.4025 -DE/DX = -0.0003 ! ! A31 A(4,11,14) 98.5902 -DE/DX = 0.0005 ! ! A32 A(8,11,13) 121.9193 -DE/DX = 0.0014 ! ! A33 A(8,11,14) 117.0803 -DE/DX = -0.0002 ! ! A34 A(13,11,14) 120.2509 -DE/DX = -0.001 ! ! A35 A(4,13,15) 110.3047 -DE/DX = -0.0025 ! ! A36 A(4,13,16) 85.4624 -DE/DX = 0.0009 ! ! A37 A(11,13,15) 122.5172 -DE/DX = -0.0002 ! ! A38 A(11,13,16) 120.9351 -DE/DX = 0.0005 ! ! A39 A(15,13,16) 114.7374 -DE/DX = 0.0002 ! ! A40 A(1,15,13) 68.5653 -DE/DX = 0.0024 ! ! D1 D(3,1,2,5) 163.1826 -DE/DX = 0.0019 ! ! D2 D(3,1,2,6) -0.0656 -DE/DX = -0.0001 ! ! D3 D(3,1,2,7) -98.6021 -DE/DX = -0.0009 ! ! D4 D(3,1,2,10) -72.2511 -DE/DX = -0.0013 ! ! D5 D(4,1,2,5) -0.1217 -DE/DX = 0.0008 ! ! D6 D(4,1,2,6) -163.3699 -DE/DX = -0.0012 ! ! D7 D(4,1,2,7) 98.0936 -DE/DX = -0.002 ! ! D8 D(4,1,2,10) 124.4446 -DE/DX = -0.0024 ! ! D9 D(15,1,2,5) -124.6904 -DE/DX = 0.0033 ! ! D10 D(15,1,2,6) 72.0614 -DE/DX = 0.0013 ! ! D11 D(15,1,2,7) -26.475 -DE/DX = 0.0005 ! ! D12 D(15,1,2,10) -0.1241 -DE/DX = 0.0002 ! ! D13 D(2,1,4,11) -82.9067 -DE/DX = 0.0004 ! ! D14 D(2,1,4,13) -111.2424 -DE/DX = 0.0008 ! ! D15 D(3,1,4,11) 112.8427 -DE/DX = -0.0008 ! ! D16 D(3,1,4,13) 84.507 -DE/DX = -0.0004 ! ! D17 D(15,1,4,11) 34.3883 -DE/DX = -0.0005 ! ! D18 D(15,1,4,13) 6.0525 -DE/DX = -0.0001 ! ! D19 D(2,1,15,13) 116.7435 -DE/DX = -0.0009 ! ! D20 D(3,1,15,13) -122.9321 -DE/DX = -0.0008 ! ! D21 D(4,1,15,13) -13.0703 -DE/DX = 0.0 ! ! D22 D(1,2,5,8) 82.9039 -DE/DX = -0.001 ! ! D23 D(6,2,5,8) -112.9008 -DE/DX = 0.001 ! ! D24 D(10,2,5,8) -34.644 -DE/DX = 0.0004 ! ! D25 D(1,2,7,8) -51.7693 -DE/DX = 0.0008 ! ! D26 D(1,2,7,9) -175.7042 -DE/DX = 0.0005 ! ! D27 D(6,2,7,8) -173.9982 -DE/DX = 0.0004 ! ! D28 D(6,2,7,9) 62.067 -DE/DX = 0.0001 ! ! D29 D(1,4,11,8) 60.0834 -DE/DX = -0.0004 ! ! D30 D(1,4,11,14) -179.9073 -DE/DX = -0.0005 ! ! D31 D(1,4,13,15) -12.7062 -DE/DX = 0.0 ! ! D32 D(1,4,13,16) -127.4287 -DE/DX = -0.0004 ! ! D33 D(2,5,8,11) -59.7185 -DE/DX = 0.0005 ! ! D34 D(2,5,8,12) -179.7878 -DE/DX = 0.0007 ! ! D35 D(2,7,8,11) 60.698 -DE/DX = -0.0004 ! ! D36 D(2,7,8,12) -109.1428 -DE/DX = -0.001 ! ! D37 D(9,7,8,11) 169.5882 -DE/DX = -0.0002 ! ! D38 D(9,7,8,12) -0.2525 -DE/DX = -0.0008 ! ! D39 D(10,7,8,11) -26.5066 -DE/DX = 0.0029 ! ! D40 D(10,7,8,12) 163.6526 -DE/DX = 0.0023 ! ! D41 D(5,8,11,4) -0.1733 -DE/DX = 0.0001 ! ! D42 D(5,8,11,13) 64.0085 -DE/DX = 0.0004 ! ! D43 D(5,8,11,14) -106.0907 -DE/DX = -0.0002 ! ! D44 D(7,8,11,4) -64.2055 -DE/DX = -0.0003 ! ! D45 D(7,8,11,13) -0.0237 -DE/DX = 0.0 ! ! D46 D(7,8,11,14) -170.1229 -DE/DX = -0.0006 ! ! D47 D(12,8,11,4) 105.9418 -DE/DX = 0.0002 ! ! D48 D(12,8,11,13) 170.1236 -DE/DX = 0.0005 ! ! D49 D(12,8,11,14) 0.0243 -DE/DX = -0.0001 ! ! D50 D(8,11,13,15) 26.5266 -DE/DX = -0.0023 ! ! D51 D(8,11,13,16) -169.6063 -DE/DX = 0.0 ! ! D52 D(14,11,13,15) -163.6816 -DE/DX = -0.0016 ! ! D53 D(14,11,13,16) 0.1855 -DE/DX = 0.0006 ! ! D54 D(4,13,15,1) 5.8078 -DE/DX = -0.0001 ! ! D55 D(11,13,15,1) -94.9555 -DE/DX = 0.002 ! ! D56 D(16,13,15,1) 100.2582 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874567 -2.720655 -1.783657 2 6 0 -2.517700 -2.708250 -1.755633 3 1 0 -4.443526 -3.634432 -1.559250 4 1 0 -4.442629 -1.923053 -2.282920 5 1 0 -1.944054 -1.901298 -2.232989 6 1 0 -1.942169 -3.611465 -1.506502 7 6 0 -1.810605 -1.888231 0.159462 8 6 0 -2.542683 -0.743323 0.145518 9 1 0 -0.722500 -1.864554 0.009437 10 1 0 -2.198663 -2.833593 0.566370 11 6 0 -3.964936 -0.759893 0.118948 12 1 0 -2.049219 0.229466 -0.013473 13 6 0 -4.669869 -1.921707 0.105570 14 1 0 -4.474735 0.201063 -0.059183 15 1 0 -4.274976 -2.857814 0.527092 16 1 0 -5.751925 -1.923623 -0.084687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357213 0.000000 3 H 1.099573 2.145969 0.000000 4 H 1.099148 2.144742 1.858095 0.000000 5 H 2.144790 1.099140 3.115290 2.499168 0.000000 6 H 2.145815 1.099591 2.502018 3.115423 1.858080 7 C 2.954417 2.200001 3.596590 3.590821 2.396206 8 C 3.066834 2.734216 3.857194 3.301343 2.712298 9 H 3.726073 2.655191 4.409000 4.370090 2.553824 10 H 2.888605 2.347167 3.193589 3.739374 2.961488 11 C 2.733617 3.066698 3.362792 2.711107 3.304296 12 H 3.894697 3.447430 4.801234 3.938546 3.078550 13 C 2.200000 2.952043 2.399225 2.399275 3.591565 14 H 3.445352 3.895129 4.118519 3.075371 3.943311 15 H 2.349192 2.884653 2.232570 2.966151 3.737133 16 H 2.654474 3.723964 2.610194 2.558610 4.372137 6 7 8 9 10 6 H 0.000000 7 C 2.400476 0.000000 8 C 3.363931 1.359025 0.000000 9 H 2.614835 1.098654 2.142136 0.000000 10 H 2.228828 1.099942 2.159791 1.851558 0.000000 11 C 3.855534 2.432269 1.422597 3.427194 2.760460 12 H 4.122300 2.138103 1.102317 2.479038 3.121039 13 C 3.590879 2.859968 2.432099 3.948954 2.674086 14 H 4.800417 3.392720 2.160230 4.283778 3.844602 15 H 3.185198 2.673644 2.759984 3.724865 2.076826 16 H 4.402796 3.949034 3.427147 5.030653 3.725264 11 12 13 14 15 11 C 0.000000 12 H 2.160171 0.000000 13 C 1.359015 3.392569 0.000000 14 H 1.102299 2.426113 2.138078 0.000000 15 H 2.159625 3.844152 1.099962 3.120954 0.000000 16 H 2.142210 4.283795 1.098656 2.479145 1.851584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.494100 0.672703 -0.254586 2 6 0 -1.488590 -0.684495 -0.251335 3 1 0 -1.972129 1.245236 0.553347 4 1 0 -1.273157 1.242355 -1.168264 5 1 0 -1.264962 -1.256794 -1.162693 6 1 0 -1.961134 -1.256750 0.560038 7 6 0 0.432824 -1.428810 0.519488 8 6 0 1.245187 -0.705740 -0.295487 9 1 0 0.325043 -2.514514 0.390381 10 1 0 0.058358 -1.039833 1.477792 11 6 0 1.238870 0.716843 -0.294388 12 1 0 1.812470 -1.204312 -1.098431 13 6 0 0.419671 1.431128 0.521476 14 1 0 1.801313 1.221775 -1.096737 15 1 0 0.048769 1.036971 1.479071 16 1 0 0.302253 2.516085 0.394483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3190264 3.7950449 2.4170802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36488 -1.17898 -1.11578 -0.88815 -0.80710 Alpha occ. eigenvalues -- -0.68739 -0.62039 -0.58470 -0.53729 -0.51325 Alpha occ. eigenvalues -- -0.50274 -0.46202 -0.45510 -0.43834 -0.42431 Alpha occ. eigenvalues -- -0.33277 -0.32734 Alpha virt. eigenvalues -- 0.02104 0.04184 0.10183 0.15066 0.15443 Alpha virt. eigenvalues -- 0.15582 0.16173 0.16758 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20778 0.20782 0.21366 Alpha virt. eigenvalues -- 0.21647 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221208 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221397 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893184 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888913 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888853 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893301 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176959 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.159994 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886885 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878445 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.176912 0.000000 0.000000 0.000000 14 H 0.000000 0.878437 0.000000 0.000000 15 H 0.000000 0.000000 0.886948 0.000000 16 H 0.000000 0.000000 0.000000 0.894282 Mulliken atomic charges: 1 1 C -0.221208 2 C -0.221397 3 H 0.106816 4 H 0.111087 5 H 0.111147 6 H 0.106699 7 C -0.176959 8 C -0.159994 9 H 0.105716 10 H 0.113115 11 C -0.159999 12 H 0.121555 13 C -0.176912 14 H 0.121563 15 H 0.113052 16 H 0.105718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003305 2 C -0.003552 7 C 0.041872 8 C -0.038438 11 C -0.038435 13 C 0.041858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3900 Y= -0.0013 Z= 0.1425 Tot= 0.4153 N-N= 1.419691529576D+02 E-N=-2.398427504777D+02 KE=-2.139958645559D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C6H10|SP4109|13-Dec-2011|0||# opt=modr edundant am1 geom=connectivity||Title Card Required||0,1|C,-3.87456663 58,-2.7206549259,-1.7836572071|C,-2.517700156,-2.7082498017,-1.7556329 042|H,-4.4435255231,-3.6344320811,-1.5592500205|H,-4.4426291918,-1.923 0532435,-2.2829197742|H,-1.9440543389,-1.9012979063,-2.2329889085|H,-1 .9421686444,-3.6114654735,-1.5065022214|C,-1.8106046774,-1.8882308949, 0.1594620485|C,-2.5426833238,-0.7433225038,0.1455177844|H,-0.722499858 1,-1.8645538251,0.0094369664|H,-2.1986626481,-2.8335931066,0.566370125 9|C,-3.9649359829,-0.7598930189,0.1189477791|H,-2.049219035,0.22946641 34,-0.0134725324|C,-4.6698693679,-1.9217073338,0.1055697091|H,-4.47473 53219,0.2010633736,-0.0591833846|H,-4.274976349,-2.8578138797,0.527091 8245|H,-5.7519251857,-1.9236233523,-0.0846869651||Version=IA32W-G09Rev B.01|State=1-A|HF=0.107454|RMSD=5.541e-009|RMSF=6.187e-003|Dipole=0.00 27839,-0.1481714,-0.0687827|PG=C01 [X(C6H10)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 11:32:12 2011.