Entering Link 1 = C:\G09W\l1.exe PID= 1080. 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 17-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\ew109_boatTS_optFAIL.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-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 1.76498 0.63141 -2.99985 H 1.38684 1.56019 -3.42322 H 2.13235 -0.10876 -3.70584 C 1.77099 0.41342 -1.68428 H 2.1621 -0.5335 -1.30672 C 1.29134 1.38447 -0.64042 H 0.87105 2.2744 -1.12715 H 0.47762 0.93091 -0.05603 C 2.41193 1.80875 0.33978 H 2.83223 0.91882 0.82651 H 3.22565 2.26231 -0.24461 C 1.93229 2.7798 1.38364 H 1.54118 3.72672 1.00608 C 1.93829 2.56181 2.69921 H 2.31643 1.63304 3.12258 H 1.57093 3.30199 3.4052 ------------ Boat TS FAIL ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.72202 1.45771 0.33978 H 2.14231 0.56778 0.82651 H 2.53573 1.91127 -0.24461 C 1.24237 2.42876 1.38364 H 0.85126 3.37568 1.00608 C 1.24838 2.21077 2.69921 H 1.62652 1.282 3.12258 H 0.88101 2.95095 3.4052 C 1.07507 0.28037 -2.99985 H 0.69693 1.20915 -3.42322 H 1.44243 -0.4598 -3.70584 C 1.08107 0.06238 -1.68428 H 1.47218 -0.88454 -1.30672 C 0.60142 1.03343 -0.64042 H 0.18113 1.92336 -1.12715 H -0.21229 0.57987 -0.05603 Iteration 1 RMS(Cart)= 0.14983194 RMS(Int)= 0.66532242 Iteration 2 RMS(Cart)= 0.13998330 RMS(Int)= 0.58883052 Iteration 3 RMS(Cart)= 0.12317348 RMS(Int)= 0.51772589 Iteration 4 RMS(Cart)= 0.09577149 RMS(Int)= 0.45329799 Iteration 5 RMS(Cart)= 0.08230972 RMS(Int)= 0.39394327 Iteration 6 RMS(Cart)= 0.07592409 RMS(Int)= 0.33872948 Iteration 7 RMS(Cart)= 0.07174422 RMS(Int)= 0.28757299 Iteration 8 RMS(Cart)= 0.06801831 RMS(Int)= 0.24104049 Iteration 9 RMS(Cart)= 0.06375115 RMS(Int)= 0.20063671 Iteration 10 RMS(Cart)= 0.05743202 RMS(Int)= 0.16771396 Iteration 11 RMS(Cart)= 0.05163991 RMS(Int)= 0.14290353 Iteration 12 RMS(Cart)= 0.04117606 RMS(Int)= 0.12696823 Iteration 13 RMS(Cart)= 0.02789461 RMS(Int)= 0.11630873 Iteration 14 RMS(Cart)= 0.02756705 RMS(Int)= 0.10868046 Iteration 15 RMS(Cart)= 0.02659673 RMS(Int)= 0.10400152 Iteration 16 RMS(Cart)= 0.02497043 RMS(Int)= 0.10211293 Iteration 17 RMS(Cart)= 0.00731975 RMS(Int)= 0.10204541 Iteration 18 RMS(Cart)= 0.00041429 RMS(Int)= 0.10204812 Iteration 19 RMS(Cart)= 0.00012891 RMS(Int)= 0.10204796 Iteration 20 RMS(Cart)= 0.00004303 RMS(Int)= 0.10204755 Iteration 21 RMS(Cart)= 0.00001541 RMS(Int)= 0.10204731 Iteration 22 RMS(Cart)= 0.00000569 RMS(Int)= 0.10204719 Iteration 23 RMS(Cart)= 0.00000213 RMS(Int)= 0.10204714 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10204712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R5 R(4,6) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(6,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 3.8119 1.5481 6.0196 estimate D2E/DX2 ! ! R9 R(9,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,14) 3.8119 6.0196 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.8347 116.4789 106.6558 estimate D2E/DX2 ! ! A2 A(2,1,4) 130.5194 121.6515 109.7346 estimate D2E/DX2 ! ! A3 A(3,1,4) 112.2293 121.869 109.7837 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.1302 118.9809 115.7286 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.6723 125.2858 125.2858 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.1302 115.7286 118.9809 estimate D2E/DX2 ! ! A7 A(4,6,7) 130.5195 109.7346 121.6515 estimate D2E/DX2 ! ! A8 A(4,6,8) 112.2292 109.7837 121.869 estimate D2E/DX2 ! ! A9 A(4,6,9) 55.0936 112.6752 28.1506 estimate D2E/DX2 ! ! A10 A(7,6,8) 112.8346 106.6558 116.4789 estimate D2E/DX2 ! ! A11 A(7,6,9) 100.507 109.611 96.0045 estimate D2E/DX2 ! ! A12 A(8,6,9) 137.5917 108.1905 145.4516 estimate D2E/DX2 ! ! A13 A(6,9,10) 100.507 109.611 96.0045 estimate D2E/DX2 ! ! A14 A(6,9,11) 137.5917 108.1905 145.4516 estimate D2E/DX2 ! ! A15 A(6,9,12) 55.0936 112.6752 28.1506 estimate D2E/DX2 ! ! A16 A(10,9,11) 112.8346 106.6558 116.4789 estimate D2E/DX2 ! ! A17 A(10,9,12) 130.5195 109.7346 121.6515 estimate D2E/DX2 ! ! A18 A(11,9,12) 112.2292 109.7837 121.869 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.1302 115.7286 118.9809 estimate D2E/DX2 ! ! A20 A(9,12,14) 121.6723 125.2858 125.2858 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.1302 118.9809 115.7286 estimate D2E/DX2 ! ! A22 A(12,14,15) 130.5194 121.6515 109.7346 estimate D2E/DX2 ! ! A23 A(12,14,16) 112.2293 121.869 109.7837 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.8347 116.4789 106.6558 estimate D2E/DX2 ! ! A25 A(2,1,14) 100.5069 96.0045 109.611 estimate D2E/DX2 ! ! A26 A(3,1,14) 137.5917 145.4516 108.1905 estimate D2E/DX2 ! ! A27 A(4,1,14) 55.0936 28.1506 112.6752 estimate D2E/DX2 ! ! A28 A(1,14,12) 55.0936 28.1506 112.6752 estimate D2E/DX2 ! ! A29 A(1,14,15) 100.5069 96.0045 109.611 estimate D2E/DX2 ! ! A30 A(1,14,16) 137.5917 145.4516 108.1905 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.6859 -179.8958 176.954 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.6953 -0.7187 -3.845 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 27.0536 0.387 60.0405 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -155.9558 179.5641 -120.7585 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 1.6953 3.845 0.7187 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 155.9558 120.7585 -179.5641 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -70.6152 -118.5887 -26.2087 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 178.6859 -176.954 179.8958 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -27.0536 -60.0405 -0.387 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 106.3754 60.6122 152.9684 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -47.4419 -57.4967 -22.8069 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 94.5841 58.4387 137.811 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -37.974 -64.0645 -19.3821 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 47.4419 57.4967 22.8069 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 37.974 64.0645 19.3821 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -94.5841 -58.4387 -137.811 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -106.3754 -60.6122 -152.9684 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 70.6152 118.5887 26.2087 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.6859 176.954 -179.8958 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -1.6953 -3.845 -0.7187 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 27.0536 60.0405 0.387 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -155.9558 -120.7585 179.5641 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.6953 0.7187 3.845 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 155.9558 -179.5641 120.7585 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.6859 179.8958 -176.954 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -27.0536 -0.387 -60.0405 estimate D2E/DX2 ! ! D30 D(14,1,4,5) -106.3754 -152.9684 -60.6122 estimate D2E/DX2 ! ! D31 D(14,1,4,6) 70.6152 26.2087 118.5887 estimate D2E/DX2 ! ! D32 D(2,1,14,12) -47.442 -22.8069 -57.4967 estimate D2E/DX2 ! ! D33 D(2,1,14,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D34 D(2,1,14,16) 37.9739 19.3821 64.0645 estimate D2E/DX2 ! ! D35 D(3,1,14,12) 94.5841 137.811 58.4387 estimate D2E/DX2 ! ! D36 D(3,1,14,15) -37.9739 -19.3821 -64.0645 estimate D2E/DX2 ! ! D37 D(3,1,14,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(4,1,14,12) 180.0 -180.0 180.0 estimate D2E/DX2 ! ! D39 D(4,1,14,15) 47.442 22.8069 57.4967 estimate D2E/DX2 ! ! D40 D(4,1,14,16) -94.5841 -137.811 -58.4387 estimate D2E/DX2 ! ! D41 D(9,12,14,1) -70.6152 -26.2087 -118.5887 estimate D2E/DX2 ! ! D42 D(13,12,14,1) 106.3754 152.9684 60.6122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877489 1.072651 -1.982637 2 1 0 1.727620 2.040294 -2.468820 3 1 0 2.419974 0.361476 -2.611281 4 6 0 1.150238 0.444750 -0.991835 5 1 0 1.483992 -0.526951 -0.622266 6 6 0 0.047702 1.040800 -0.413923 7 1 0 -0.429247 2.002749 -0.619693 8 1 0 -0.641938 0.308175 0.013760 9 6 0 3.655570 2.152425 0.113284 10 1 0 4.132519 1.190476 0.319055 11 1 0 4.345210 2.885050 -0.314398 12 6 0 2.553034 2.748475 0.691197 13 1 0 2.219280 3.720176 0.321628 14 6 0 1.825783 2.120573 1.681999 15 1 0 1.975652 1.152930 2.168182 16 1 0 1.283298 2.831749 2.310643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093277 1.821560 0.000000 4 C 1.380160 2.249581 2.059556 0.000000 5 H 2.136393 3.171729 2.370980 1.091868 0.000000 6 C 2.410394 2.836144 3.304170 1.380160 2.136393 7 H 2.836146 2.841259 3.844250 2.249582 3.171730 8 H 3.304169 3.844248 4.033483 2.059555 2.370979 9 C 2.953027 3.224411 3.486754 3.227093 3.526449 10 H 3.224411 3.778621 3.493840 3.341937 3.293985 11 H 3.486754 3.493840 3.917988 4.076988 4.463530 12 C 3.227093 3.341936 4.076988 3.179242 3.687336 13 H 3.526449 3.293984 4.463530 3.687336 4.412445 14 C 3.811872 4.152755 4.677578 3.227093 3.526449 15 H 4.152755 4.727655 4.864883 3.341936 3.293984 16 H 4.677578 4.864883 5.623132 4.076988 4.463530 6 7 8 9 10 6 C 0.000000 7 H 1.093237 0.000000 8 H 1.093277 1.821560 0.000000 9 C 3.811872 4.152756 4.677578 0.000000 10 H 4.152756 4.727657 4.864884 1.093237 0.000000 11 H 4.677578 4.864884 5.623132 1.093277 1.821560 12 C 3.227093 3.341937 4.076988 1.380160 2.249582 13 H 3.526449 3.293985 4.463530 2.136393 3.171730 14 C 2.953027 3.224411 3.486754 2.410394 2.836146 15 H 3.224411 3.778621 3.493840 2.836144 2.841259 16 H 3.486754 3.493840 3.917988 3.304170 3.844250 11 12 13 14 15 11 H 0.000000 12 C 2.059555 0.000000 13 H 2.370979 1.091868 0.000000 14 C 3.304169 1.380160 2.136393 0.000000 15 H 3.844248 2.249581 3.171729 1.093237 0.000000 16 H 4.033483 2.059556 2.370980 1.093277 1.821560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025853 -0.523961 -1.832318 2 1 0 -0.124016 0.443682 -2.318501 3 1 0 0.568338 -1.235137 -2.460962 4 6 0 -0.701398 -1.151862 -0.841516 5 1 0 -0.367644 -2.123563 -0.471947 6 6 0 -1.803934 -0.555813 -0.263604 7 1 0 -2.280883 0.406136 -0.469374 8 1 0 -2.493574 -1.288437 0.164079 9 6 0 1.803934 0.555813 0.263604 10 1 0 2.280883 -0.406136 0.469374 11 1 0 2.493574 1.288437 -0.164079 12 6 0 0.701398 1.151862 0.841516 13 1 0 0.367644 2.123563 0.471947 14 6 0 -0.025853 0.523961 1.832318 15 1 0 0.124016 -0.443682 2.318501 16 1 0 -0.568338 1.235137 2.460962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4580811 2.4657281 1.8042596 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3910335043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.515073990 A.U. after 11 cycles Convg = 0.1669D-08 -V/T = 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17728 -11.17689 -11.17674 -11.17649 -11.17200 Alpha occ. eigenvalues -- -11.17171 -1.06880 -1.05462 -0.90926 -0.89501 Alpha occ. eigenvalues -- -0.74694 -0.74471 -0.63580 -0.63335 -0.60666 Alpha occ. eigenvalues -- -0.60131 -0.51622 -0.50734 -0.50102 -0.49562 Alpha occ. eigenvalues -- -0.43765 -0.34978 -0.21550 Alpha virt. eigenvalues -- 0.04937 0.19944 0.24912 0.28421 0.29079 Alpha virt. eigenvalues -- 0.31362 0.31568 0.32264 0.33740 0.37438 Alpha virt. eigenvalues -- 0.37772 0.39554 0.41652 0.52256 0.52652 Alpha virt. eigenvalues -- 0.58789 0.60200 0.86233 0.87581 0.92401 Alpha virt. eigenvalues -- 0.92454 0.96313 0.99014 1.03742 1.04134 Alpha virt. eigenvalues -- 1.05101 1.10486 1.10707 1.13830 1.14046 Alpha virt. eigenvalues -- 1.18231 1.23754 1.26763 1.29179 1.33036 Alpha virt. eigenvalues -- 1.33134 1.33222 1.37750 1.39039 1.39111 Alpha virt. eigenvalues -- 1.39820 1.48181 1.48291 1.57154 1.63125 Alpha virt. eigenvalues -- 1.67289 1.80681 1.80870 1.99635 2.08840 Alpha virt. eigenvalues -- 2.15236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282937 0.389678 0.384610 0.431695 -0.038180 -0.111917 2 H 0.389678 0.454724 -0.027864 -0.033584 0.001373 -0.000371 3 H 0.384610 -0.027864 0.508968 -0.062438 -0.003148 0.004032 4 C 0.431695 -0.033584 -0.062438 5.207988 0.408499 0.431695 5 H -0.038180 0.001373 -0.003148 0.408499 0.440308 -0.038180 6 C -0.111917 -0.000371 0.004032 0.431695 -0.038180 5.282937 7 H -0.000371 0.000818 0.000013 -0.033584 0.001373 0.389678 8 H 0.004032 0.000013 -0.000137 -0.062438 -0.003148 0.384610 9 C 0.063092 -0.000945 0.000362 -0.005322 0.000095 -0.003857 10 H -0.000945 0.000010 0.000014 0.000057 0.000088 0.000054 11 H 0.000362 0.000014 -0.000001 0.000022 0.000000 -0.000006 12 C -0.005322 0.000057 0.000022 -0.015709 0.000097 -0.005322 13 H 0.000095 0.000088 0.000000 0.000097 0.000003 0.000095 14 C -0.003857 0.000054 -0.000006 -0.005322 0.000095 0.063092 15 H 0.000054 0.000001 0.000000 0.000057 0.000088 -0.000945 16 H -0.000006 0.000000 0.000000 0.000022 0.000000 0.000362 7 8 9 10 11 12 1 C -0.000371 0.004032 0.063092 -0.000945 0.000362 -0.005322 2 H 0.000818 0.000013 -0.000945 0.000010 0.000014 0.000057 3 H 0.000013 -0.000137 0.000362 0.000014 -0.000001 0.000022 4 C -0.033584 -0.062438 -0.005322 0.000057 0.000022 -0.015709 5 H 0.001373 -0.003148 0.000095 0.000088 0.000000 0.000097 6 C 0.389678 0.384610 -0.003857 0.000054 -0.000006 -0.005322 7 H 0.454724 -0.027864 0.000054 0.000001 0.000000 0.000057 8 H -0.027864 0.508969 -0.000006 0.000000 0.000000 0.000022 9 C 0.000054 -0.000006 5.282937 0.389678 0.384610 0.431695 10 H 0.000001 0.000000 0.389678 0.454724 -0.027864 -0.033584 11 H 0.000000 0.000000 0.384610 -0.027864 0.508969 -0.062438 12 C 0.000057 0.000022 0.431695 -0.033584 -0.062438 5.207988 13 H 0.000088 0.000000 -0.038180 0.001373 -0.003148 0.408499 14 C -0.000945 0.000362 -0.111917 -0.000371 0.004032 0.431695 15 H 0.000010 0.000014 -0.000371 0.000818 0.000013 -0.033584 16 H 0.000014 -0.000001 0.004032 0.000013 -0.000137 -0.062438 13 14 15 16 1 C 0.000095 -0.003857 0.000054 -0.000006 2 H 0.000088 0.000054 0.000001 0.000000 3 H 0.000000 -0.000006 0.000000 0.000000 4 C 0.000097 -0.005322 0.000057 0.000022 5 H 0.000003 0.000095 0.000088 0.000000 6 C 0.000095 0.063092 -0.000945 0.000362 7 H 0.000088 -0.000945 0.000010 0.000014 8 H 0.000000 0.000362 0.000014 -0.000001 9 C -0.038180 -0.111917 -0.000371 0.004032 10 H 0.001373 -0.000371 0.000818 0.000013 11 H -0.003148 0.004032 0.000013 -0.000137 12 C 0.408499 0.431695 -0.033584 -0.062438 13 H 0.440308 -0.038180 0.001373 -0.003148 14 C -0.038180 5.282937 0.389678 0.384610 15 H 0.001373 0.389678 0.454724 -0.027864 16 H -0.003148 0.384610 -0.027864 0.508968 Mulliken atomic charges: 1 1 C -0.395957 2 H 0.215935 3 H 0.195573 4 C -0.261735 5 H 0.230635 6 C -0.395957 7 H 0.215935 8 H 0.195572 9 C -0.395957 10 H 0.215935 11 H 0.195572 12 C -0.261735 13 H 0.230635 14 C -0.395957 15 H 0.215935 16 H 0.195573 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015550 4 C -0.031100 6 C 0.015550 9 C 0.015550 12 C -0.031100 14 C 0.015550 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.5963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8163 YY= -35.6739 ZZ= -39.1426 XY= -1.3954 XZ= -0.8734 YZ= -1.5786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9387 YY= 2.2037 ZZ= -1.2650 XY= -1.3954 XZ= -0.8734 YZ= -1.5786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.8398 YYYY= -211.3152 ZZZZ= -397.2716 XXXY= -69.6781 XXXZ= -34.8152 YYYX= -69.1417 YYYZ= -79.8142 ZZZX= -44.7231 ZZZY= -84.9282 XXYY= -98.4063 XXZZ= -147.1030 YYZZ= -104.9504 XXYZ= -34.6547 YYXZ= -17.2443 ZZXY= -34.1767 N-N= 2.113910335043D+02 E-N=-9.604607249263D+02 KE= 2.305898991384D+02 Symmetry AG KE= 1.140811020463D+02 Symmetry AU KE= 1.165087970921D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.029673340 -0.020261070 -0.009073694 2 1 -0.009803945 -0.012785425 0.017449789 3 1 0.011235157 0.015633507 0.008800608 4 6 -0.009307369 0.040159386 -0.010041090 5 1 -0.010673931 0.007878949 -0.012290325 6 6 -0.013085631 -0.021005602 0.027584526 7 1 0.018994188 -0.012284044 -0.007239465 8 1 0.006668371 0.015553979 0.012715838 9 6 0.013085631 0.021005602 -0.027584526 10 1 -0.018994188 0.012284044 0.007239465 11 1 -0.006668371 -0.015553979 -0.012715838 12 6 0.009307369 -0.040159386 0.010041090 13 1 0.010673931 -0.007878949 0.012290325 14 6 -0.029673340 0.020261070 0.009073694 15 1 0.009803945 0.012785425 -0.017449789 16 1 -0.011235157 -0.015633507 -0.008800608 ------------------------------------------------------------------- Cartesian Forces: Max 0.040159386 RMS 0.016953801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034121912 RMS 0.011672566 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.00988 0.01050 0.01882 0.02059 Eigenvalues --- 0.02061 0.02148 0.02168 0.02353 0.02353 Eigenvalues --- 0.02910 0.03322 0.03349 0.03477 0.06828 Eigenvalues --- 0.07000 0.10182 0.10313 0.10613 0.10794 Eigenvalues --- 0.11317 0.12131 0.13369 0.13528 0.15969 Eigenvalues --- 0.15977 0.16725 0.21574 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.43873 0.46058 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: D37 D18 D35 D40 D19 1 0.25943 0.25943 0.23467 0.23467 0.23467 D12 D36 D34 D17 D15 1 0.23467 0.22925 0.22925 0.22925 0.22925 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00129 0.00129 0.00000 0.01882 2 R2 0.00176 0.00176 -0.01841 0.00988 3 R3 0.03751 0.03751 0.00000 0.01050 4 R4 0.00000 0.00000 0.00000 0.00487 5 R5 -0.03751 -0.03751 0.00000 0.02059 6 R6 -0.00129 -0.00129 0.01151 0.02061 7 R7 -0.00176 -0.00176 0.00000 0.02148 8 R8 0.64196 0.64196 0.00000 0.02168 9 R9 -0.00129 -0.00129 -0.00587 0.02353 10 R10 -0.00176 -0.00176 0.00000 0.02353 11 R11 -0.03751 -0.03751 -0.00996 0.02910 12 R12 0.00000 0.00000 0.00000 0.03322 13 R13 0.03751 0.03751 0.00000 0.03349 14 R14 0.00129 0.00129 0.00000 0.03477 15 R15 0.00176 0.00176 0.00000 0.06828 16 R16 -0.64196 -0.64196 -0.01465 0.07000 17 A1 -0.00864 -0.00864 0.00000 0.10182 18 A2 -0.00427 -0.00427 0.00000 0.10313 19 A3 -0.01242 -0.01242 -0.00498 0.10613 20 A4 -0.00251 -0.00251 0.00000 0.10794 21 A5 0.00000 0.00000 0.00000 0.11317 22 A6 0.00251 0.00251 0.00000 0.12131 23 A7 0.00427 0.00427 -0.02072 0.13369 24 A8 0.01242 0.01242 0.00000 0.13528 25 A9 -0.08522 -0.08522 0.00000 0.15969 26 A10 0.00864 0.00864 0.00000 0.15977 27 A11 0.00226 0.00226 0.00000 0.16725 28 A12 0.01809 0.01809 0.03316 0.21574 29 A13 0.00226 0.00226 -0.00001 0.34436 30 A14 0.01809 0.01809 0.00000 0.34437 31 A15 -0.08522 -0.08522 -0.00966 0.34437 32 A16 0.00864 0.00864 0.00000 0.34437 33 A17 0.00427 0.00427 -0.00003 0.34441 34 A18 0.01242 0.01242 0.00000 0.34441 35 A19 0.00251 0.00251 -0.01773 0.34441 36 A20 0.00000 0.00000 0.00000 0.34441 37 A21 -0.00251 -0.00251 -0.00722 0.34598 38 A22 -0.00427 -0.00427 -0.00722 0.34598 39 A23 -0.01242 -0.01242 0.01058 0.43873 40 A24 -0.00864 -0.00864 0.00000 0.46058 41 A25 -0.00226 -0.00226 0.00000 0.49073 42 A26 -0.01809 -0.01809 0.00000 0.49073 43 A27 0.08522 0.08522 0.000001000.00000 44 A28 0.08522 0.08522 0.000001000.00000 45 A29 -0.00226 -0.00226 0.000001000.00000 46 A30 -0.01809 -0.01809 0.000001000.00000 47 D1 -0.01176 -0.01176 0.000001000.00000 48 D2 -0.01169 -0.01169 0.000001000.00000 49 D3 0.06087 0.06087 0.000001000.00000 50 D4 0.06095 0.06095 0.000001000.00000 51 D5 -0.01169 -0.01169 0.000001000.00000 52 D6 0.06095 0.06095 0.000001000.00000 53 D7 0.08428 0.08428 0.000001000.00000 54 D8 -0.01176 -0.01176 0.000001000.00000 55 D9 0.06087 0.06087 0.000001000.00000 56 D10 0.08421 0.08421 0.000001000.00000 57 D11 0.03685 0.03685 0.000001000.00000 58 D12 0.09176 0.09176 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05491 0.05491 0.000001000.00000 62 D16 -0.03685 -0.03685 0.000001000.00000 63 D17 -0.05491 -0.05491 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09176 -0.09176 0.000001000.00000 66 D20 -0.08421 -0.08421 0.000001000.00000 67 D21 -0.08428 -0.08428 0.000001000.00000 68 D22 0.01176 0.01176 0.000001000.00000 69 D23 0.01169 0.01169 0.000001000.00000 70 D24 -0.06087 -0.06087 0.000001000.00000 71 D25 -0.06095 -0.06095 0.000001000.00000 72 D26 0.01169 0.01169 0.000001000.00000 73 D27 -0.06095 -0.06095 0.000001000.00000 74 D28 0.01176 0.01176 0.000001000.00000 75 D29 -0.06087 -0.06087 0.000001000.00000 76 D30 0.08421 0.08421 0.000001000.00000 77 D31 0.08428 0.08428 0.000001000.00000 78 D32 -0.03685 -0.03685 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05491 0.05491 0.000001000.00000 81 D35 -0.09176 -0.09176 0.000001000.00000 82 D36 -0.05491 -0.05491 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.03685 0.03685 0.000001000.00000 86 D40 0.09176 0.09176 0.000001000.00000 87 D41 -0.08428 -0.08428 0.000001000.00000 88 D42 -0.08421 -0.08421 0.000001000.00000 RFO step: Lambda0=1.882224494D-02 Lambda=-2.60513067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05615513 RMS(Int)= 0.00768891 Iteration 2 RMS(Cart)= 0.01177896 RMS(Int)= 0.00037949 Iteration 3 RMS(Cart)= 0.00002655 RMS(Int)= 0.00037918 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037918 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01773 0.00000 -0.01132 -0.01132 2.05460 R2 2.06599 -0.00966 0.00000 -0.00635 -0.00635 2.05965 R3 2.60812 0.01025 0.00000 -0.00265 -0.00326 2.60486 R4 2.06333 -0.01443 0.00000 -0.00899 -0.00899 2.05434 R5 2.60812 0.01025 0.00000 0.01037 0.00986 2.61798 R6 2.06592 -0.01773 0.00000 -0.01087 -0.01087 2.05505 R7 2.06599 -0.00966 0.00000 -0.00574 -0.00574 2.06026 R8 7.20339 -0.02463 0.00000 -0.27306 -0.27312 6.93027 R9 2.06592 -0.01773 0.00000 -0.01087 -0.01087 2.05505 R10 2.06599 -0.00966 0.00000 -0.00574 -0.00574 2.06026 R11 2.60812 0.01025 0.00000 0.01037 0.00986 2.61798 R12 2.06333 -0.01443 0.00000 -0.00899 -0.00899 2.05434 R13 2.60812 0.01025 0.00000 -0.00265 -0.00326 2.60486 R14 2.06592 -0.01773 0.00000 -0.01132 -0.01132 2.05460 R15 2.06599 -0.00966 0.00000 -0.00635 -0.00635 2.05965 R16 7.20339 -0.02463 0.00000 -0.05013 -0.04925 7.15414 A1 1.96934 0.00439 0.00000 0.00901 0.00890 1.97823 A2 2.27799 -0.01557 0.00000 -0.02598 -0.02629 2.25170 A3 1.95877 0.01474 0.00000 0.03052 0.03050 1.98927 A4 2.07921 -0.01712 0.00000 -0.01530 -0.01512 2.06410 A5 2.12358 0.03412 0.00000 0.03064 0.03008 2.15366 A6 2.07921 -0.01712 0.00000 -0.01617 -0.01595 2.06326 A7 2.27800 -0.01557 0.00000 -0.02746 -0.02763 2.25036 A8 1.95877 0.01474 0.00000 0.02620 0.02713 1.98590 A9 0.96156 -0.01193 0.00000 0.00078 -0.00024 0.96132 A10 1.96934 0.00439 0.00000 0.00601 0.00556 1.97490 A11 1.75418 -0.00525 0.00000 -0.01132 -0.01116 1.74302 A12 2.40143 0.00098 0.00000 -0.00981 -0.00969 2.39174 A13 1.75418 -0.00525 0.00000 -0.01132 -0.01116 1.74302 A14 2.40143 0.00098 0.00000 -0.00981 -0.00969 2.39174 A15 0.96156 -0.01193 0.00000 0.00078 -0.00024 0.96132 A16 1.96934 0.00439 0.00000 0.00601 0.00556 1.97490 A17 2.27800 -0.01557 0.00000 -0.02746 -0.02763 2.25036 A18 1.95877 0.01474 0.00000 0.02620 0.02713 1.98590 A19 2.07921 -0.01712 0.00000 -0.01617 -0.01595 2.06326 A20 2.12358 0.03412 0.00000 0.03064 0.03008 2.15366 A21 2.07921 -0.01712 0.00000 -0.01530 -0.01512 2.06410 A22 2.27799 -0.01557 0.00000 -0.02598 -0.02629 2.25170 A23 1.95877 0.01474 0.00000 0.03052 0.03050 1.98927 A24 1.96934 0.00439 0.00000 0.00901 0.00890 1.97823 A25 1.75418 -0.00525 0.00000 -0.01054 -0.01069 1.74349 A26 2.40143 0.00098 0.00000 -0.00352 -0.00332 2.39811 A27 0.96156 -0.01193 0.00000 -0.02882 -0.02921 0.93236 A28 0.96156 -0.01193 0.00000 -0.02882 -0.02921 0.93236 A29 1.75418 -0.00525 0.00000 -0.01054 -0.01069 1.74349 A30 2.40143 0.00098 0.00000 -0.00352 -0.00332 2.39811 D1 -3.11866 0.00290 0.00000 -0.00140 -0.00139 -3.12004 D2 -0.02959 -0.00029 0.00000 -0.02062 -0.02088 -0.05047 D3 0.47217 -0.00960 0.00000 -0.04400 -0.04402 0.42816 D4 -2.72194 -0.01279 0.00000 -0.06323 -0.06351 -2.78545 D5 0.02959 0.00029 0.00000 0.02468 0.02459 0.05418 D6 2.72194 0.01279 0.00000 0.04206 0.04263 2.76458 D7 -1.23247 0.00669 0.00000 0.01495 0.01568 -1.21678 D8 3.11866 -0.00290 0.00000 0.00548 0.00513 3.12379 D9 -0.47217 0.00960 0.00000 0.02286 0.02317 -0.44900 D10 1.85660 0.00350 0.00000 -0.00425 -0.00378 1.85282 D11 -0.82802 -0.01121 0.00000 -0.02665 -0.02657 -0.85459 D12 1.65080 -0.01020 0.00000 -0.05262 -0.05205 1.59876 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.66277 0.00101 0.00000 -0.02597 -0.02547 -0.68825 D16 0.82802 0.01121 0.00000 0.02665 0.02657 0.85459 D17 0.66277 -0.00101 0.00000 0.02597 0.02547 0.68825 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.65080 0.01020 0.00000 0.05262 0.05205 -1.59876 D20 -1.85660 -0.00350 0.00000 0.00425 0.00378 -1.85282 D21 1.23247 -0.00669 0.00000 -0.01495 -0.01568 1.21678 D22 -3.11866 0.00290 0.00000 -0.00548 -0.00513 -3.12379 D23 -0.02959 -0.00029 0.00000 -0.02468 -0.02459 -0.05418 D24 0.47217 -0.00960 0.00000 -0.02286 -0.02317 0.44900 D25 -2.72194 -0.01279 0.00000 -0.04206 -0.04263 -2.76458 D26 0.02959 0.00029 0.00000 0.02062 0.02088 0.05047 D27 2.72194 0.01279 0.00000 0.06323 0.06351 2.78545 D28 3.11866 -0.00290 0.00000 0.00140 0.00139 3.12004 D29 -0.47217 0.00960 0.00000 0.04400 0.04402 -0.42816 D30 -1.85660 -0.00350 0.00000 -0.02500 -0.02455 -1.88115 D31 1.23247 -0.00669 0.00000 -0.04422 -0.04404 1.18842 D32 -0.82802 -0.01121 0.00000 -0.01385 -0.01355 -0.84156 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.66277 -0.00101 0.00000 0.00690 0.00698 0.66975 D35 1.65080 -0.01020 0.00000 -0.02075 -0.02053 1.63028 D36 -0.66277 0.00101 0.00000 -0.00690 -0.00698 -0.66975 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.82802 0.01121 0.00000 0.01385 0.01355 0.84156 D40 -1.65080 0.01020 0.00000 0.02075 0.02053 -1.63028 D41 -1.23247 0.00669 0.00000 0.04422 0.04404 -1.18842 D42 1.85660 0.00350 0.00000 0.02500 0.02455 1.88115 Item Value Threshold Converged? Maximum Force 0.034122 0.000450 NO RMS Force 0.011673 0.000300 NO Maximum Displacement 0.187565 0.001800 NO RMS Displacement 0.066284 0.001200 NO Predicted change in Energy=-2.227008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927188 1.086131 -1.971525 2 1 0 1.772047 2.053351 -2.443251 3 1 0 2.499301 0.392157 -2.587163 4 6 0 1.191182 0.477409 -0.977629 5 1 0 1.518158 -0.494557 -0.616828 6 6 0 0.105968 1.075075 -0.357651 7 1 0 -0.353317 2.039042 -0.563685 8 1 0 -0.576421 0.366946 0.113015 9 6 0 3.597305 2.118150 0.057013 10 1 0 4.056589 1.154183 0.263047 11 1 0 4.279693 2.826279 -0.413654 12 6 0 2.512090 2.715816 0.676990 13 1 0 2.185114 3.687782 0.316190 14 6 0 1.776084 2.107094 1.670886 15 1 0 1.931225 1.139874 2.142613 16 1 0 1.203971 2.801068 2.286525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087248 0.000000 3 H 1.089919 1.819114 0.000000 4 C 1.378433 2.229135 2.075824 0.000000 5 H 2.121575 3.145173 2.372999 1.087110 0.000000 6 C 2.433425 2.842986 3.341429 1.385376 2.127251 7 H 2.844425 2.837277 3.865763 2.235067 3.150296 8 H 3.336255 3.859243 4.092880 2.079934 2.379521 9 C 2.822997 3.096301 3.343102 3.090621 3.406339 10 H 3.087440 3.653996 3.336095 3.194974 3.152166 11 H 3.315020 3.317375 3.717377 3.920990 4.323807 12 C 3.164271 3.274512 4.006776 3.081076 3.601161 13 H 3.474011 3.233651 4.403330 3.601161 4.336739 14 C 3.785810 4.114490 4.647046 3.164271 3.474011 15 H 4.114490 4.678666 4.822092 3.274512 3.233651 16 H 4.647046 4.822092 5.588700 4.006776 4.403330 6 7 8 9 10 6 C 0.000000 7 H 1.087486 0.000000 8 H 1.090242 1.817582 0.000000 9 C 3.667340 3.999867 4.526570 0.000000 10 H 3.999867 4.573153 4.701812 1.087486 0.000000 11 H 4.526570 4.701812 5.468779 1.090242 1.817582 12 C 3.090621 3.194974 3.920990 1.385376 2.235067 13 H 3.406339 3.152166 4.323807 2.127251 3.150296 14 C 2.822997 3.087440 3.315020 2.433425 2.844425 15 H 3.096301 3.653996 3.317375 2.842986 2.837277 16 H 3.343102 3.336095 3.717377 3.341429 3.865763 11 12 13 14 15 11 H 0.000000 12 C 2.079934 0.000000 13 H 2.379521 1.087110 0.000000 14 C 3.336255 1.378433 2.121575 0.000000 15 H 3.859243 2.229135 3.145173 1.087248 0.000000 16 H 4.092880 2.075824 2.372999 1.089919 1.819114 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075552 -0.510482 -1.821205 2 1 0 -0.079589 0.456738 -2.292932 3 1 0 0.647665 -1.204455 -2.436844 4 6 0 -0.660454 -1.119203 -0.827309 5 1 0 -0.333478 -2.091169 -0.466509 6 6 0 -1.745668 -0.521538 -0.207332 7 1 0 -2.204953 0.442430 -0.413366 8 1 0 -2.428057 -1.229667 0.263335 9 6 0 1.745668 0.521538 0.207332 10 1 0 2.204953 -0.442430 0.413366 11 1 0 2.428057 1.229667 -0.263335 12 6 0 0.660454 1.119203 0.827309 13 1 0 0.333478 2.091169 0.466509 14 6 0 -0.075552 0.510482 1.821205 15 1 0 0.079589 -0.456738 2.292932 16 1 0 -0.647665 1.204455 2.436844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4208335 2.6645684 1.8926218 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9591607506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.537602945 A.U. after 11 cycles Convg = 0.2133D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.025953198 -0.013804862 -0.000245820 2 1 -0.009143463 -0.009730556 0.013487186 3 1 0.008884904 0.013042830 0.008782135 4 6 -0.014236100 0.031996846 -0.007777557 5 1 -0.009263194 0.004548398 -0.010193028 6 6 -0.003452564 -0.017626005 0.023341133 7 1 0.014922612 -0.009504216 -0.007463358 8 1 0.007639083 0.012795443 0.009940510 9 6 0.003452564 0.017626005 -0.023341133 10 1 -0.014922612 0.009504216 0.007463358 11 1 -0.007639083 -0.012795443 -0.009940510 12 6 0.014236100 -0.031996846 0.007777557 13 1 0.009263194 -0.004548398 0.010193028 14 6 -0.025953198 0.013804862 0.000245820 15 1 0.009143463 0.009730556 -0.013487186 16 1 -0.008884904 -0.013042830 -0.008782135 ------------------------------------------------------------------- Cartesian Forces: Max 0.031996846 RMS 0.013851802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026199603 RMS 0.009505882 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00079 0.00499 0.01036 0.01966 0.02078 Eigenvalues --- 0.02167 0.02189 0.02317 0.02355 0.02378 Eigenvalues --- 0.02883 0.03302 0.03321 0.03424 0.06779 Eigenvalues --- 0.06907 0.10142 0.10165 0.10506 0.10739 Eigenvalues --- 0.11498 0.12288 0.13312 0.13605 0.15950 Eigenvalues --- 0.15960 0.16913 0.21893 0.34388 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34485 0.34598 0.34644 0.43616 0.46112 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R8 R16 D31 D41 D21 1 0.65032 0.64399 0.11713 -0.11713 0.11633 D7 D4 D27 D23 D5 1 -0.11633 0.09900 -0.09900 0.09596 -0.09596 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00121 -0.00121 -0.00370 0.01966 2 R2 0.00172 -0.00172 0.00000 0.00499 3 R3 0.03731 -0.03731 0.00000 0.01036 4 R4 -0.00006 0.00006 -0.01970 -0.00079 5 R5 -0.03754 0.03754 0.00000 0.02078 6 R6 -0.00137 0.00137 0.00285 0.02167 7 R7 -0.00180 0.00180 0.00000 0.02189 8 R8 0.64415 -0.64415 0.00290 0.02317 9 R9 -0.00137 0.00137 0.00000 0.02355 10 R10 -0.00180 0.00180 -0.00777 0.02378 11 R11 -0.03754 0.03754 -0.00829 0.02883 12 R12 -0.00006 0.00006 0.00000 0.03302 13 R13 0.03731 -0.03731 0.00122 0.03321 14 R14 0.00121 -0.00121 0.00000 0.03424 15 R15 0.00172 -0.00172 0.00000 0.06779 16 R16 -0.64514 0.64514 -0.01143 0.06907 17 A1 -0.00977 0.00977 0.00000 0.10142 18 A2 -0.00279 0.00279 -0.00156 0.10165 19 A3 -0.00958 0.00958 -0.00373 0.10506 20 A4 -0.00287 0.00287 0.00000 0.10739 21 A5 0.00191 -0.00191 0.00000 0.11498 22 A6 0.00092 -0.00092 0.00113 0.12288 23 A7 0.00474 -0.00474 -0.01652 0.13312 24 A8 0.00983 -0.00983 0.00000 0.13605 25 A9 -0.08500 0.08500 0.00000 0.15950 26 A10 0.00981 -0.00981 0.00001 0.15960 27 A11 0.00107 -0.00107 0.00000 0.16913 28 A12 0.01927 -0.01927 0.02558 0.21893 29 A13 0.00107 -0.00107 -0.01129 0.34388 30 A14 0.01927 -0.01927 -0.00011 0.34436 31 A15 -0.08500 0.08500 0.00000 0.34437 32 A16 0.00981 -0.00981 0.00000 0.34437 33 A17 0.00474 -0.00474 0.00005 0.34441 34 A18 0.00983 -0.00983 0.00000 0.34441 35 A19 0.00092 -0.00092 0.00000 0.34441 36 A20 0.00191 -0.00191 -0.00838 0.34485 37 A21 -0.00287 0.00287 0.00000 0.34598 38 A22 -0.00279 0.00279 -0.01072 0.34644 39 A23 -0.00958 0.00958 0.00734 0.43616 40 A24 -0.00977 0.00977 0.00271 0.46112 41 A25 -0.00141 0.00141 0.00000 0.49073 42 A26 -0.01727 0.01727 0.00000 0.49073 43 A27 0.08189 -0.08189 0.000001000.00000 44 A28 0.08189 -0.08189 0.000001000.00000 45 A29 -0.00141 0.00141 0.000001000.00000 46 A30 -0.01727 0.01727 0.000001000.00000 47 D1 -0.01034 0.01034 0.000001000.00000 48 D2 -0.01110 0.01110 0.000001000.00000 49 D3 0.05952 -0.05952 0.000001000.00000 50 D4 0.05876 -0.05876 0.000001000.00000 51 D5 -0.01040 0.01040 0.000001000.00000 52 D6 0.06166 -0.06166 0.000001000.00000 53 D7 0.08275 -0.08275 0.000001000.00000 54 D8 -0.01131 0.01131 0.000001000.00000 55 D9 0.06075 -0.06075 0.000001000.00000 56 D10 0.08184 -0.08184 0.000001000.00000 57 D11 0.03727 -0.03727 0.000001000.00000 58 D12 0.09090 -0.09090 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05363 -0.05363 0.000001000.00000 62 D16 -0.03727 0.03727 0.000001000.00000 63 D17 -0.05363 0.05363 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09090 0.09090 0.000001000.00000 66 D20 -0.08184 0.08184 0.000001000.00000 67 D21 -0.08275 0.08275 0.000001000.00000 68 D22 0.01131 -0.01131 0.000001000.00000 69 D23 0.01040 -0.01040 0.000001000.00000 70 D24 -0.06075 0.06075 0.000001000.00000 71 D25 -0.06166 0.06166 0.000001000.00000 72 D26 0.01110 -0.01110 0.000001000.00000 73 D27 -0.05876 0.05876 0.000001000.00000 74 D28 0.01034 -0.01034 0.000001000.00000 75 D29 -0.05952 0.05952 0.000001000.00000 76 D30 0.08140 -0.08140 0.000001000.00000 77 D31 0.08063 -0.08063 0.000001000.00000 78 D32 -0.03764 0.03764 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05301 -0.05301 0.000001000.00000 81 D35 -0.09065 0.09065 0.000001000.00000 82 D36 -0.05301 0.05301 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.03764 -0.03764 0.000001000.00000 86 D40 0.09065 -0.09065 0.000001000.00000 87 D41 -0.08063 0.08063 0.000001000.00000 88 D42 -0.08140 0.08140 0.000001000.00000 RFO step: Lambda0=2.033329280D-02 Lambda=-2.54690629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.03982626 RMS(Int)= 0.00400089 Iteration 2 RMS(Cart)= 0.00590963 RMS(Int)= 0.00013291 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00013285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013285 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 -0.01320 0.00000 -0.00121 -0.00121 2.05339 R2 2.05965 -0.00860 0.00000 -0.00165 -0.00165 2.05800 R3 2.60486 0.00904 0.00000 -0.01194 -0.01178 2.59308 R4 2.05434 -0.01024 0.00000 -0.00040 -0.00040 2.05394 R5 2.61798 0.00366 0.00000 0.01151 0.01162 2.62960 R6 2.05505 -0.01331 0.00000 -0.00038 -0.00038 2.05467 R7 2.06026 -0.00880 0.00000 -0.00054 -0.00054 2.05972 R8 6.93027 -0.02317 0.00000 -0.23899 -0.23913 6.69113 R9 2.05505 -0.01331 0.00000 -0.00038 -0.00038 2.05467 R10 2.06026 -0.00880 0.00000 -0.00054 -0.00054 2.05972 R11 2.61798 0.00366 0.00000 0.01151 0.01162 2.62960 R12 2.05434 -0.01024 0.00000 -0.00040 -0.00040 2.05394 R13 2.60486 0.00904 0.00000 -0.01194 -0.01178 2.59308 R14 2.05460 -0.01320 0.00000 -0.00121 -0.00121 2.05339 R15 2.05965 -0.00860 0.00000 -0.00165 -0.00165 2.05800 R16 7.15414 -0.02620 0.00000 0.17048 0.17043 7.32457 A1 1.97823 0.00437 0.00000 0.00479 0.00480 1.98303 A2 2.25170 -0.01307 0.00000 -0.00241 -0.00267 2.24903 A3 1.98927 0.01135 0.00000 0.00544 0.00538 1.99465 A4 2.06410 -0.01261 0.00000 0.00005 -0.00001 2.06409 A5 2.15366 0.02524 0.00000 0.00121 0.00134 2.15500 A6 2.06326 -0.01279 0.00000 -0.00148 -0.00155 2.06171 A7 2.25036 -0.01308 0.00000 -0.00483 -0.00508 2.24529 A8 1.98590 0.01167 0.00000 -0.00091 -0.00080 1.98509 A9 0.96132 -0.00949 0.00000 0.02523 0.02545 0.98677 A10 1.97490 0.00436 0.00000 -0.00131 -0.00139 1.97351 A11 1.74302 -0.00538 0.00000 -0.00188 -0.00173 1.74128 A12 2.39174 0.00124 0.00000 -0.00643 -0.00673 2.38501 A13 1.74302 -0.00538 0.00000 -0.00188 -0.00173 1.74128 A14 2.39174 0.00124 0.00000 -0.00643 -0.00673 2.38501 A15 0.96132 -0.00949 0.00000 0.02523 0.02545 0.98677 A16 1.97490 0.00436 0.00000 -0.00131 -0.00139 1.97351 A17 2.25036 -0.01308 0.00000 -0.00483 -0.00508 2.24529 A18 1.98590 0.01167 0.00000 -0.00091 -0.00080 1.98509 A19 2.06326 -0.01279 0.00000 -0.00148 -0.00155 2.06171 A20 2.15366 0.02524 0.00000 0.00121 0.00134 2.15500 A21 2.06410 -0.01261 0.00000 0.00005 -0.00001 2.06409 A22 2.25170 -0.01307 0.00000 -0.00241 -0.00267 2.24903 A23 1.98927 0.01135 0.00000 0.00544 0.00538 1.99465 A24 1.97823 0.00437 0.00000 0.00479 0.00480 1.98303 A25 1.74349 -0.00474 0.00000 -0.00124 -0.00127 1.74222 A26 2.39811 0.00029 0.00000 0.00506 0.00482 2.40293 A27 0.93236 -0.00919 0.00000 -0.02766 -0.02727 0.90509 A28 0.93236 -0.00919 0.00000 -0.02766 -0.02727 0.90509 A29 1.74349 -0.00474 0.00000 -0.00124 -0.00127 1.74222 A30 2.39811 0.00029 0.00000 0.00506 0.00482 2.40293 D1 -3.12004 0.00197 0.00000 0.00185 0.00171 -3.11833 D2 -0.05047 -0.00129 0.00000 -0.00187 -0.00194 -0.05241 D3 0.42816 -0.00803 0.00000 -0.02334 -0.02322 0.40494 D4 -2.78545 -0.01129 0.00000 -0.02706 -0.02688 -2.81233 D5 0.05418 0.00147 0.00000 0.00888 0.00880 0.06298 D6 2.76458 0.01192 0.00000 -0.01138 -0.01151 2.75306 D7 -1.21678 0.00742 0.00000 -0.01959 -0.01962 -1.23640 D8 3.12379 -0.00178 0.00000 0.00521 0.00521 3.12900 D9 -0.44900 0.00866 0.00000 -0.01504 -0.01511 -0.46411 D10 1.85282 0.00417 0.00000 -0.02325 -0.02321 1.82961 D11 -0.85459 -0.00895 0.00000 -0.01422 -0.01413 -0.86872 D12 1.59876 -0.00783 0.00000 -0.03079 -0.03072 1.56803 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.68825 0.00112 0.00000 -0.01657 -0.01659 -0.70484 D16 0.85459 0.00895 0.00000 0.01422 0.01413 0.86872 D17 0.68825 -0.00112 0.00000 0.01657 0.01659 0.70484 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.59876 0.00783 0.00000 0.03079 0.03072 -1.56803 D20 -1.85282 -0.00417 0.00000 0.02325 0.02321 -1.82961 D21 1.21678 -0.00742 0.00000 0.01959 0.01962 1.23640 D22 -3.12379 0.00178 0.00000 -0.00521 -0.00521 -3.12900 D23 -0.05418 -0.00147 0.00000 -0.00888 -0.00880 -0.06298 D24 0.44900 -0.00866 0.00000 0.01504 0.01511 0.46411 D25 -2.76458 -0.01192 0.00000 0.01138 0.01151 -2.75306 D26 0.05047 0.00129 0.00000 0.00187 0.00194 0.05241 D27 2.78545 0.01129 0.00000 0.02706 0.02688 2.81233 D28 3.12004 -0.00197 0.00000 -0.00185 -0.00171 3.11833 D29 -0.42816 0.00803 0.00000 0.02334 0.02322 -0.40494 D30 -1.88115 -0.00227 0.00000 -0.02844 -0.02844 -1.90959 D31 1.18842 -0.00553 0.00000 -0.03216 -0.03210 1.15632 D32 -0.84156 -0.00929 0.00000 0.00974 0.00994 -0.83163 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.66975 -0.00082 0.00000 -0.01654 -0.01637 0.65338 D35 1.63028 -0.00847 0.00000 0.02628 0.02630 1.65658 D36 -0.66975 0.00082 0.00000 0.01654 0.01637 -0.65338 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.84156 0.00929 0.00000 -0.00974 -0.00994 0.83163 D40 -1.63028 0.00847 0.00000 -0.02628 -0.02630 -1.65658 D41 -1.18842 0.00553 0.00000 0.03216 0.03210 -1.15632 D42 1.88115 0.00227 0.00000 0.02844 0.02844 1.90959 Item Value Threshold Converged? Maximum Force 0.026200 0.000450 NO RMS Force 0.009506 0.000300 NO Maximum Displacement 0.118744 0.001800 NO RMS Displacement 0.044009 0.001200 NO Predicted change in Energy=-1.116985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937225 1.072001 -2.013996 2 1 0 1.777662 2.037691 -2.485910 3 1 0 2.503788 0.374168 -2.628863 4 6 0 1.226775 0.481779 -0.999191 5 1 0 1.553500 -0.490675 -0.640112 6 6 0 0.163998 1.098926 -0.346522 7 1 0 -0.290480 2.064982 -0.552372 8 1 0 -0.517974 0.400704 0.138663 9 6 0 3.539274 2.094299 0.045884 10 1 0 3.993752 1.128242 0.251734 11 1 0 4.221246 2.792521 -0.439301 12 6 0 2.476497 2.711446 0.698553 13 1 0 2.149772 3.683900 0.339474 14 6 0 1.766047 2.121224 1.713358 15 1 0 1.925610 1.155534 2.185272 16 1 0 1.199484 2.819056 2.328225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086609 0.000000 3 H 1.089048 1.820714 0.000000 4 C 1.372199 2.221413 2.073204 0.000000 5 H 2.115835 3.138448 2.367727 1.086901 0.000000 6 C 2.434240 2.839396 3.347980 1.391525 2.131605 7 H 2.843418 2.831347 3.870220 2.237911 3.152673 8 H 3.333554 3.852020 4.097676 2.084571 2.385802 9 C 2.802635 3.084877 3.344451 3.006668 3.331063 10 H 3.060392 3.637698 3.329634 3.104656 3.061227 11 H 3.264445 3.275588 3.686770 3.823593 4.235159 12 C 3.215045 3.329132 4.066363 3.068478 3.591313 13 H 3.522217 3.291089 4.459896 3.591313 4.329227 14 C 3.875995 4.200115 4.738285 3.215045 3.522217 15 H 4.200115 4.756053 4.911285 3.329132 3.291089 16 H 4.738285 4.911285 5.679033 4.066363 4.459896 6 7 8 9 10 6 C 0.000000 7 H 1.087286 0.000000 8 H 1.089956 1.816344 0.000000 9 C 3.540796 3.876311 4.397514 0.000000 10 H 3.876311 4.458555 4.571408 1.087286 0.000000 11 H 4.397514 4.571408 5.339947 1.089956 1.816344 12 C 3.006668 3.104656 3.823593 1.391525 2.237911 13 H 3.331063 3.061227 4.235159 2.131605 3.152673 14 C 2.802635 3.060392 3.264445 2.434240 2.843418 15 H 3.084877 3.637698 3.275588 2.839396 2.831347 16 H 3.344451 3.329634 3.686770 3.347980 3.870220 11 12 13 14 15 11 H 0.000000 12 C 2.084571 0.000000 13 H 2.385802 1.086901 0.000000 14 C 3.333554 1.372199 2.115835 0.000000 15 H 3.852020 2.221413 3.138448 1.086609 0.000000 16 H 4.097676 2.073204 2.367727 1.089048 1.820714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085589 -0.524611 -1.863677 2 1 0 -0.073974 0.441078 -2.335591 3 1 0 0.652152 -1.222444 -2.478544 4 6 0 -0.624861 -1.114834 -0.848872 5 1 0 -0.298136 -2.087287 -0.489793 6 6 0 -1.687638 -0.497687 -0.196203 7 1 0 -2.142116 0.468370 -0.402053 8 1 0 -2.369610 -1.195908 0.288982 9 6 0 1.687638 0.497687 0.196203 10 1 0 2.142116 -0.468370 0.402053 11 1 0 2.369610 1.195908 -0.288982 12 6 0 0.624861 1.114834 0.848872 13 1 0 0.298136 2.087287 0.489793 14 6 0 -0.085589 0.524611 1.863677 15 1 0 0.073974 -0.441078 2.335591 16 1 0 -0.652152 1.222444 2.478544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4795893 2.6745618 1.9078118 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4974931757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.538627263 A.U. after 10 cycles Convg = 0.6453D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027319881 -0.010354772 -0.000126766 2 1 -0.008662391 -0.009395874 0.013094798 3 1 0.009030347 0.012922096 0.008026641 4 6 -0.021138429 0.030903790 -0.001039035 5 1 -0.009541485 0.004434052 -0.009611052 6 6 -0.003255237 -0.020364082 0.021087415 7 1 0.014487369 -0.009528447 -0.007597979 8 1 0.007844590 0.012267035 0.009210452 9 6 0.003255237 0.020364082 -0.021087415 10 1 -0.014487369 0.009528447 0.007597979 11 1 -0.007844590 -0.012267035 -0.009210452 12 6 0.021138429 -0.030903790 0.001039035 13 1 0.009541485 -0.004434052 0.009611052 14 6 -0.027319881 0.010354772 0.000126766 15 1 0.008662391 0.009395874 -0.013094798 16 1 -0.009030347 -0.012922096 -0.008026641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030903790 RMS 0.013893370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028411562 RMS 0.009423281 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00168 0.00501 0.01032 0.01973 0.02002 Eigenvalues --- 0.02096 0.02277 0.02318 0.02355 0.02451 Eigenvalues --- 0.02841 0.03197 0.03354 0.03517 0.06776 Eigenvalues --- 0.06915 0.09982 0.10179 0.10685 0.10730 Eigenvalues --- 0.11490 0.12266 0.13364 0.13649 0.15946 Eigenvalues --- 0.15956 0.16940 0.21793 0.34392 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34598 0.34642 0.43523 0.46138 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R8 R16 D31 D41 D21 1 0.65386 0.63807 0.12008 -0.12008 0.11846 D7 D4 D27 D23 D5 1 -0.11846 0.10069 -0.10069 0.09811 -0.09811 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00105 -0.00105 -0.01077 0.01973 2 R2 0.00162 -0.00162 0.00000 0.00501 3 R3 0.03682 -0.03682 0.00000 0.01032 4 R4 -0.00019 0.00019 -0.01913 0.00168 5 R5 -0.03747 0.03747 0.00000 0.02002 6 R6 -0.00153 0.00153 0.00398 0.02096 7 R7 -0.00190 0.00190 0.00000 0.02277 8 R8 0.64228 -0.64228 -0.00368 0.02318 9 R9 -0.00153 0.00153 0.00000 0.02355 10 R10 -0.00190 0.00190 -0.00672 0.02451 11 R11 -0.03747 0.03747 -0.00770 0.02841 12 R12 -0.00019 0.00019 0.00000 0.03197 13 R13 0.03682 -0.03682 0.00261 0.03354 14 R14 0.00105 -0.00105 0.00000 0.03517 15 R15 0.00162 -0.00162 0.00000 0.06776 16 R16 -0.64645 0.64645 -0.01101 0.06915 17 A1 -0.00986 0.00986 -0.00236 0.09982 18 A2 -0.00109 0.00109 0.00000 0.10179 19 A3 -0.00909 0.00909 -0.00313 0.10685 20 A4 -0.00456 0.00456 0.00000 0.10730 21 A5 0.00535 -0.00535 0.00000 0.11490 22 A6 -0.00094 0.00094 0.00303 0.12266 23 A7 0.00645 -0.00645 -0.01615 0.13364 24 A8 0.00992 -0.00992 0.00000 0.13649 25 A9 -0.08779 0.08779 0.00000 0.15946 26 A10 0.01004 -0.01004 -0.00022 0.15956 27 A11 0.00020 -0.00020 0.00000 0.16940 28 A12 0.02153 -0.02153 0.02475 0.21793 29 A13 0.00020 -0.00020 -0.01114 0.34392 30 A14 0.02153 -0.02153 -0.00032 0.34436 31 A15 -0.08779 0.08779 0.00000 0.34437 32 A16 0.01004 -0.01004 0.00000 0.34437 33 A17 0.00645 -0.00645 0.00021 0.34441 34 A18 0.00992 -0.00992 0.00000 0.34441 35 A19 -0.00094 0.00094 0.00000 0.34441 36 A20 0.00535 -0.00535 -0.00808 0.34484 37 A21 -0.00456 0.00456 0.00000 0.34598 38 A22 -0.00109 0.00109 -0.01028 0.34642 39 A23 -0.00909 0.00909 0.00680 0.43523 40 A24 -0.00986 0.00986 0.00755 0.46138 41 A25 -0.00125 0.00125 0.00000 0.49073 42 A26 -0.01586 0.01586 0.00000 0.49073 43 A27 0.07886 -0.07886 0.000001000.00000 44 A28 0.07886 -0.07886 0.000001000.00000 45 A29 -0.00125 0.00125 0.000001000.00000 46 A30 -0.01586 0.01586 0.000001000.00000 47 D1 -0.00921 0.00921 0.000001000.00000 48 D2 -0.01160 0.01160 0.000001000.00000 49 D3 0.05835 -0.05835 0.000001000.00000 50 D4 0.05596 -0.05596 0.000001000.00000 51 D5 -0.00938 0.00938 0.000001000.00000 52 D6 0.06455 -0.06455 0.000001000.00000 53 D7 0.08517 -0.08517 0.000001000.00000 54 D8 -0.01191 0.01191 0.000001000.00000 55 D9 0.06202 -0.06202 0.000001000.00000 56 D10 0.08264 -0.08264 0.000001000.00000 57 D11 0.03716 -0.03716 0.000001000.00000 58 D12 0.09115 -0.09115 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05398 -0.05398 0.000001000.00000 62 D16 -0.03716 0.03716 0.000001000.00000 63 D17 -0.05398 0.05398 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09115 0.09115 0.000001000.00000 66 D20 -0.08264 0.08264 0.000001000.00000 67 D21 -0.08517 0.08517 0.000001000.00000 68 D22 0.01191 -0.01191 0.000001000.00000 69 D23 0.00938 -0.00938 0.000001000.00000 70 D24 -0.06202 0.06202 0.000001000.00000 71 D25 -0.06455 0.06455 0.000001000.00000 72 D26 0.01160 -0.01160 0.000001000.00000 73 D27 -0.05596 0.05596 0.000001000.00000 74 D28 0.00921 -0.00921 0.000001000.00000 75 D29 -0.05835 0.05835 0.000001000.00000 76 D30 0.08128 -0.08128 0.000001000.00000 77 D31 0.07889 -0.07889 0.000001000.00000 78 D32 -0.03832 0.03832 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05220 -0.05220 0.000001000.00000 81 D35 -0.09052 0.09052 0.000001000.00000 82 D36 -0.05220 0.05220 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.03832 -0.03832 0.000001000.00000 86 D40 0.09052 -0.09052 0.000001000.00000 87 D41 -0.07889 0.07889 0.000001000.00000 88 D42 -0.08128 0.08128 0.000001000.00000 RFO step: Lambda0=2.447054564D-02 Lambda=-2.38572423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.03766993 RMS(Int)= 0.00622629 Iteration 2 RMS(Cart)= 0.00935791 RMS(Int)= 0.00013835 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00013797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013797 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 -0.01277 0.00000 -0.00229 -0.00229 2.05110 R2 2.05800 -0.00811 0.00000 -0.00270 -0.00270 2.05530 R3 2.59308 0.01382 0.00000 -0.01047 -0.01035 2.58273 R4 2.05394 -0.01001 0.00000 -0.00111 -0.00111 2.05284 R5 2.62960 -0.00130 0.00000 0.01013 0.01015 2.63975 R6 2.05467 -0.01308 0.00000 -0.00152 -0.00152 2.05315 R7 2.05972 -0.00867 0.00000 -0.00172 -0.00172 2.05800 R8 6.69113 -0.01939 0.00000 -0.26084 -0.26100 6.43013 R9 2.05467 -0.01308 0.00000 -0.00152 -0.00152 2.05315 R10 2.05972 -0.00867 0.00000 -0.00172 -0.00172 2.05800 R11 2.62960 -0.00130 0.00000 0.01013 0.01015 2.63975 R12 2.05394 -0.01001 0.00000 -0.00111 -0.00111 2.05284 R13 2.59308 0.01382 0.00000 -0.01047 -0.01035 2.58273 R14 2.05339 -0.01277 0.00000 -0.00229 -0.00229 2.05110 R15 2.05800 -0.00811 0.00000 -0.00270 -0.00270 2.05530 R16 7.32457 -0.02841 0.00000 0.13441 0.13444 7.45901 A1 1.98303 0.00423 0.00000 0.00630 0.00633 1.98936 A2 2.24903 -0.01273 0.00000 -0.00683 -0.00707 2.24196 A3 1.99465 0.01082 0.00000 0.00839 0.00825 2.00290 A4 2.06409 -0.01194 0.00000 -0.00069 -0.00074 2.06335 A5 2.15500 0.02421 0.00000 0.00302 0.00311 2.15811 A6 2.06171 -0.01244 0.00000 -0.00277 -0.00283 2.05889 A7 2.24529 -0.01279 0.00000 -0.00934 -0.00957 2.23572 A8 1.98509 0.01171 0.00000 0.00255 0.00277 1.98786 A9 0.98677 -0.00959 0.00000 0.02321 0.02330 1.01006 A10 1.97351 0.00419 0.00000 0.00041 0.00028 1.97379 A11 1.74128 -0.00594 0.00000 -0.00348 -0.00324 1.73805 A12 2.38501 0.00231 0.00000 -0.00730 -0.00761 2.37741 A13 1.74128 -0.00594 0.00000 -0.00348 -0.00324 1.73805 A14 2.38501 0.00231 0.00000 -0.00730 -0.00761 2.37741 A15 0.98677 -0.00959 0.00000 0.02321 0.02330 1.01006 A16 1.97351 0.00419 0.00000 0.00041 0.00028 1.97379 A17 2.24529 -0.01279 0.00000 -0.00934 -0.00957 2.23572 A18 1.98509 0.01171 0.00000 0.00255 0.00277 1.98786 A19 2.06171 -0.01244 0.00000 -0.00277 -0.00283 2.05889 A20 2.15500 0.02421 0.00000 0.00302 0.00311 2.15811 A21 2.06409 -0.01194 0.00000 -0.00069 -0.00074 2.06335 A22 2.24903 -0.01273 0.00000 -0.00683 -0.00707 2.24196 A23 1.99465 0.01082 0.00000 0.00839 0.00825 2.00290 A24 1.98303 0.00423 0.00000 0.00630 0.00633 1.98936 A25 1.74222 -0.00413 0.00000 -0.00335 -0.00345 1.73877 A26 2.40293 -0.00040 0.00000 0.00365 0.00350 2.40644 A27 0.90509 -0.00872 0.00000 -0.02730 -0.02692 0.87817 A28 0.90509 -0.00872 0.00000 -0.02730 -0.02692 0.87817 A29 1.74222 -0.00413 0.00000 -0.00335 -0.00345 1.73877 A30 2.40293 -0.00040 0.00000 0.00365 0.00350 2.40644 D1 -3.11833 0.00204 0.00000 -0.00004 -0.00022 -3.11855 D2 -0.05241 -0.00119 0.00000 -0.00704 -0.00718 -0.05959 D3 0.40494 -0.00721 0.00000 -0.02745 -0.02734 0.37760 D4 -2.81233 -0.01045 0.00000 -0.03446 -0.03430 -2.84664 D5 0.06298 0.00169 0.00000 0.01381 0.01368 0.07666 D6 2.75306 0.01218 0.00000 -0.00283 -0.00292 2.75014 D7 -1.23640 0.00913 0.00000 -0.01276 -0.01273 -1.24913 D8 3.12900 -0.00152 0.00000 0.00690 0.00681 3.13581 D9 -0.46411 0.00897 0.00000 -0.00974 -0.00978 -0.47389 D10 1.82961 0.00592 0.00000 -0.01967 -0.01959 1.81002 D11 -0.86872 -0.00843 0.00000 -0.01687 -0.01683 -0.88556 D12 1.56803 -0.00706 0.00000 -0.03342 -0.03332 1.53471 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.70484 0.00137 0.00000 -0.01656 -0.01649 -0.72133 D16 0.86872 0.00843 0.00000 0.01687 0.01683 0.88556 D17 0.70484 -0.00137 0.00000 0.01656 0.01649 0.72133 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.56803 0.00706 0.00000 0.03342 0.03332 -1.53471 D20 -1.82961 -0.00592 0.00000 0.01967 0.01959 -1.81002 D21 1.23640 -0.00913 0.00000 0.01276 0.01273 1.24913 D22 -3.12900 0.00152 0.00000 -0.00690 -0.00681 -3.13581 D23 -0.06298 -0.00169 0.00000 -0.01381 -0.01368 -0.07666 D24 0.46411 -0.00897 0.00000 0.00974 0.00978 0.47389 D25 -2.75306 -0.01218 0.00000 0.00283 0.00292 -2.75014 D26 0.05241 0.00119 0.00000 0.00704 0.00718 0.05959 D27 2.81233 0.01045 0.00000 0.03446 0.03430 2.84664 D28 3.11833 -0.00204 0.00000 0.00004 0.00022 3.11855 D29 -0.40494 0.00721 0.00000 0.02745 0.02734 -0.37760 D30 -1.90959 -0.00060 0.00000 -0.02963 -0.02961 -1.93920 D31 1.15632 -0.00383 0.00000 -0.03663 -0.03657 1.11975 D32 -0.83163 -0.00937 0.00000 0.00690 0.00715 -0.82448 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.65338 -0.00052 0.00000 -0.01377 -0.01354 0.63984 D35 1.65658 -0.00885 0.00000 0.02066 0.02069 1.67727 D36 -0.65338 0.00052 0.00000 0.01377 0.01354 -0.63984 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.83163 0.00937 0.00000 -0.00690 -0.00715 0.82448 D40 -1.65658 0.00885 0.00000 -0.02066 -0.02069 -1.67727 D41 -1.15632 0.00383 0.00000 0.03663 0.03657 -1.11975 D42 1.90959 0.00060 0.00000 0.02963 0.02961 1.93920 Item Value Threshold Converged? Maximum Force 0.028412 0.000450 NO RMS Force 0.009423 0.000300 NO Maximum Displacement 0.132301 0.001800 NO RMS Displacement 0.045238 0.001200 NO Predicted change in Energy=-2.048280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952166 1.062355 -2.047537 2 1 0 1.785838 2.026866 -2.516725 3 1 0 2.518333 0.364491 -2.660196 4 6 0 1.264129 0.489574 -1.014840 5 1 0 1.589164 -0.483714 -0.658269 6 6 0 0.226608 1.125508 -0.328938 7 1 0 -0.220469 2.093537 -0.537471 8 1 0 -0.453493 0.440746 0.175631 9 6 0 3.476664 2.067717 0.028300 10 1 0 3.923741 1.099687 0.236833 11 1 0 4.156765 2.752478 -0.476270 12 6 0 2.439143 2.703651 0.714202 13 1 0 2.114108 3.676939 0.357631 14 6 0 1.751106 2.130869 1.746898 15 1 0 1.917434 1.166359 2.216087 16 1 0 1.184939 2.828734 2.359558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085396 0.000000 3 H 1.087617 1.822258 0.000000 4 C 1.366724 2.211584 2.072648 0.000000 5 H 2.110016 3.129785 2.364427 1.086315 0.000000 6 C 2.436210 2.833735 3.356473 1.396898 2.134154 7 H 2.839715 2.819071 3.872544 2.237099 3.151442 8 H 3.334077 3.844368 4.108464 2.090414 2.392167 9 C 2.764768 3.055767 3.323761 2.911011 3.247127 10 H 3.017755 3.607266 3.302796 3.002076 2.959497 11 H 3.191496 3.211116 3.627186 3.711891 4.135051 12 C 3.249338 3.365076 4.106641 3.045058 3.572875 13 H 3.556277 3.330530 4.499221 3.572875 4.314935 14 C 3.947136 4.265034 4.809492 3.249338 3.556277 15 H 4.265034 4.812204 4.978173 3.365076 3.330530 16 H 4.809492 4.978173 5.748770 4.106641 4.499221 6 7 8 9 10 6 C 0.000000 7 H 1.086483 0.000000 8 H 1.089049 1.815085 0.000000 9 C 3.402681 3.740261 4.256157 0.000000 10 H 3.740261 4.331485 4.426977 1.086483 0.000000 11 H 4.256157 4.426977 5.198418 1.089049 1.815085 12 C 2.911011 3.002076 3.711891 1.396898 2.237099 13 H 3.247127 2.959497 4.135051 2.134154 3.151442 14 C 2.764768 3.017755 3.191496 2.436210 2.839715 15 H 3.055767 3.607266 3.211116 2.833735 2.819071 16 H 3.323761 3.302796 3.627186 3.356473 3.872544 11 12 13 14 15 11 H 0.000000 12 C 2.090414 0.000000 13 H 2.392167 1.086315 0.000000 14 C 3.334077 1.366724 2.110016 0.000000 15 H 3.844368 2.211584 3.129785 1.085396 0.000000 16 H 4.108464 2.072648 2.364427 1.087617 1.822258 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100530 -0.534257 -1.897218 2 1 0 -0.065798 0.430253 -2.366406 3 1 0 0.666697 -1.232122 -2.509877 4 6 0 -0.587507 -1.107038 -0.864521 5 1 0 -0.262472 -2.080327 -0.507950 6 6 0 -1.625028 -0.471104 -0.178619 7 1 0 -2.072105 0.496925 -0.387152 8 1 0 -2.305129 -1.155866 0.325951 9 6 0 1.625028 0.471104 0.178619 10 1 0 2.072105 -0.496925 0.387152 11 1 0 2.305129 1.155866 -0.325951 12 6 0 0.587507 1.107038 0.864521 13 1 0 0.262472 2.080327 0.507950 14 6 0 -0.100530 0.534257 1.897218 15 1 0 0.065798 -0.430253 2.366406 16 1 0 -0.666697 1.232122 2.509877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927786 2.6929479 1.9362135 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5194746154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.540533874 A.U. after 10 cycles Convg = 0.7474D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027881177 -0.006591811 0.000805019 2 1 -0.008014257 -0.008790367 0.012202375 3 1 0.008848875 0.012401404 0.007109125 4 6 -0.027256669 0.028687760 0.005579903 5 1 -0.009503837 0.004099838 -0.008882172 6 6 -0.003679768 -0.022723731 0.018432326 7 1 0.013518334 -0.009270693 -0.007529049 8 1 0.007698467 0.011339336 0.008041013 9 6 0.003679768 0.022723731 -0.018432326 10 1 -0.013518334 0.009270693 0.007529049 11 1 -0.007698467 -0.011339336 -0.008041013 12 6 0.027256669 -0.028687760 -0.005579903 13 1 0.009503837 -0.004099838 0.008882172 14 6 -0.027881177 0.006591811 -0.000805019 15 1 0.008014257 0.008790367 -0.012202375 16 1 -0.008848875 -0.012401404 -0.007109125 ------------------------------------------------------------------- Cartesian Forces: Max 0.028687760 RMS 0.013882107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030238429 RMS 0.009193176 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00449 0.00504 0.01027 0.01935 0.02036 Eigenvalues --- 0.02068 0.02317 0.02355 0.02374 0.02550 Eigenvalues --- 0.02786 0.03091 0.03404 0.03604 0.06763 Eigenvalues --- 0.06932 0.09796 0.10237 0.10711 0.10858 Eigenvalues --- 0.11483 0.12235 0.13445 0.13729 0.15937 Eigenvalues --- 0.15950 0.16995 0.21726 0.34393 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34598 0.34642 0.43344 0.46197 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R8 R16 D31 D41 D21 1 0.65306 0.62633 0.12532 -0.12532 0.12302 D7 D23 D5 D4 D27 1 -0.12302 0.10555 -0.10555 0.09768 -0.09768 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00084 -0.00084 -0.01847 0.02068 2 R2 0.00145 -0.00145 0.00000 0.00504 3 R3 0.03610 -0.03610 0.00000 0.01027 4 R4 -0.00034 0.00034 0.00000 0.01935 5 R5 -0.03716 0.03716 0.00431 0.02036 6 R6 -0.00174 0.00174 -0.01751 0.00449 7 R7 -0.00207 0.00207 -0.00387 0.02317 8 R8 0.63839 -0.63839 0.00000 0.02355 9 R9 -0.00174 0.00174 0.00000 0.02374 10 R10 -0.00207 0.00207 -0.00625 0.02550 11 R11 -0.03716 0.03716 -0.00692 0.02786 12 R12 -0.00034 0.00034 0.00000 0.03091 13 R13 0.03610 -0.03610 0.00331 0.03404 14 R14 0.00084 -0.00084 0.00000 0.03604 15 R15 0.00145 -0.00145 0.00000 0.06763 16 R16 -0.64930 0.64930 -0.01007 0.06932 17 A1 -0.01003 0.01003 -0.00234 0.09796 18 A2 0.00030 -0.00030 0.00000 0.10237 19 A3 -0.00815 0.00815 0.00000 0.10711 20 A4 -0.00606 0.00606 -0.00282 0.10858 21 A5 0.00856 -0.00856 0.00000 0.11483 22 A6 -0.00278 0.00278 -0.00440 0.12235 23 A7 0.00784 -0.00784 -0.01525 0.13445 24 A8 0.00995 -0.00995 0.00000 0.13729 25 A9 -0.09058 0.09058 0.00000 0.15937 26 A10 0.01055 -0.01055 -0.00037 0.15950 27 A11 -0.00125 0.00125 0.00000 0.16995 28 A12 0.02413 -0.02413 0.02314 0.21726 29 A13 -0.00125 0.00125 -0.01034 0.34393 30 A14 0.02413 -0.02413 -0.00048 0.34436 31 A15 -0.09058 0.09058 0.00000 0.34437 32 A16 0.01055 -0.01055 0.00000 0.34437 33 A17 0.00784 -0.00784 0.00028 0.34441 34 A18 0.00995 -0.00995 0.00000 0.34441 35 A19 -0.00278 0.00278 0.00000 0.34441 36 A20 0.00856 -0.00856 -0.00764 0.34484 37 A21 -0.00606 0.00606 0.00000 0.34598 38 A22 0.00030 -0.00030 -0.00970 0.34642 39 A23 -0.00815 0.00815 0.00575 0.43344 40 A24 -0.01003 0.01003 0.01186 0.46197 41 A25 -0.00075 0.00075 0.00000 0.49073 42 A26 -0.01494 0.01494 0.00000 0.49073 43 A27 0.07563 -0.07563 0.000001000.00000 44 A28 0.07563 -0.07563 0.000001000.00000 45 A29 -0.00075 0.00075 0.000001000.00000 46 A30 -0.01494 0.01494 0.000001000.00000 47 D1 -0.00794 0.00794 0.000001000.00000 48 D2 -0.01214 0.01214 0.000001000.00000 49 D3 0.05697 -0.05697 0.000001000.00000 50 D4 0.05277 -0.05277 0.000001000.00000 51 D5 -0.00782 0.00782 0.000001000.00000 52 D6 0.06793 -0.06793 0.000001000.00000 53 D7 0.08813 -0.08813 0.000001000.00000 54 D8 -0.01215 0.01215 0.000001000.00000 55 D9 0.06359 -0.06359 0.000001000.00000 56 D10 0.08379 -0.08379 0.000001000.00000 57 D11 0.03713 -0.03713 0.000001000.00000 58 D12 0.09123 -0.09123 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05410 -0.05410 0.000001000.00000 62 D16 -0.03713 0.03713 0.000001000.00000 63 D17 -0.05410 0.05410 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09123 0.09123 0.000001000.00000 66 D20 -0.08379 0.08379 0.000001000.00000 67 D21 -0.08813 0.08813 0.000001000.00000 68 D22 0.01215 -0.01215 0.000001000.00000 69 D23 0.00782 -0.00782 0.000001000.00000 70 D24 -0.06359 0.06359 0.000001000.00000 71 D25 -0.06793 0.06793 0.000001000.00000 72 D26 0.01214 -0.01214 0.000001000.00000 73 D27 -0.05277 0.05277 0.000001000.00000 74 D28 0.00794 -0.00794 0.000001000.00000 75 D29 -0.05697 0.05697 0.000001000.00000 76 D30 0.08126 -0.08126 0.000001000.00000 77 D31 0.07706 -0.07706 0.000001000.00000 78 D32 -0.03942 0.03942 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05122 -0.05122 0.000001000.00000 81 D35 -0.09064 0.09064 0.000001000.00000 82 D36 -0.05122 0.05122 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.03942 -0.03942 0.000001000.00000 86 D40 0.09064 -0.09064 0.000001000.00000 87 D41 -0.07706 0.07706 0.000001000.00000 88 D42 -0.08126 0.08126 0.000001000.00000 RFO step: Lambda0=3.151180256D-02 Lambda=-2.10150337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.03677872 RMS(Int)= 0.00692183 Iteration 2 RMS(Cart)= 0.01043289 RMS(Int)= 0.00014298 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00014238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014238 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05110 -0.01186 0.00000 -0.00263 -0.00263 2.04847 R2 2.05530 -0.00736 0.00000 -0.00306 -0.00306 2.05224 R3 2.58273 0.01794 0.00000 -0.00884 -0.00872 2.57401 R4 2.05284 -0.00943 0.00000 -0.00135 -0.00135 2.05149 R5 2.63975 -0.00616 0.00000 0.00852 0.00849 2.64825 R6 2.05315 -0.01238 0.00000 -0.00193 -0.00193 2.05123 R7 2.05800 -0.00821 0.00000 -0.00218 -0.00218 2.05582 R8 6.43013 -0.01406 0.00000 -0.26774 -0.26786 6.16227 R9 2.05315 -0.01238 0.00000 -0.00193 -0.00193 2.05123 R10 2.05800 -0.00821 0.00000 -0.00218 -0.00218 2.05582 R11 2.63975 -0.00616 0.00000 0.00852 0.00849 2.64825 R12 2.05284 -0.00943 0.00000 -0.00135 -0.00135 2.05149 R13 2.58273 0.01794 0.00000 -0.00884 -0.00872 2.57401 R14 2.05110 -0.01186 0.00000 -0.00263 -0.00263 2.04847 R15 2.05530 -0.00736 0.00000 -0.00306 -0.00306 2.05224 R16 7.45901 -0.03024 0.00000 0.12014 0.12018 7.57919 A1 1.98936 0.00401 0.00000 0.00714 0.00718 1.99655 A2 2.24196 -0.01198 0.00000 -0.00885 -0.00907 2.23289 A3 2.00290 0.00989 0.00000 0.00892 0.00877 2.01168 A4 2.06335 -0.01082 0.00000 -0.00061 -0.00067 2.06268 A5 2.15811 0.02205 0.00000 0.00277 0.00286 2.16097 A6 2.05889 -0.01140 0.00000 -0.00272 -0.00279 2.05610 A7 2.23572 -0.01212 0.00000 -0.01170 -0.01191 2.22381 A8 1.98786 0.01136 0.00000 0.00421 0.00445 1.99231 A9 1.01006 -0.00939 0.00000 0.02311 0.02315 1.03322 A10 1.97379 0.00389 0.00000 0.00085 0.00071 1.97449 A11 1.73805 -0.00645 0.00000 -0.00420 -0.00392 1.73413 A12 2.37741 0.00351 0.00000 -0.00732 -0.00765 2.36975 A13 1.73805 -0.00645 0.00000 -0.00420 -0.00392 1.73413 A14 2.37741 0.00351 0.00000 -0.00732 -0.00765 2.36975 A15 1.01006 -0.00939 0.00000 0.02311 0.02315 1.03322 A16 1.97379 0.00389 0.00000 0.00085 0.00071 1.97449 A17 2.23572 -0.01212 0.00000 -0.01170 -0.01191 2.22381 A18 1.98786 0.01136 0.00000 0.00421 0.00445 1.99231 A19 2.05889 -0.01140 0.00000 -0.00272 -0.00279 2.05610 A20 2.15811 0.02205 0.00000 0.00277 0.00286 2.16097 A21 2.06335 -0.01082 0.00000 -0.00061 -0.00067 2.06268 A22 2.24196 -0.01198 0.00000 -0.00885 -0.00907 2.23289 A23 2.00290 0.00989 0.00000 0.00892 0.00877 2.01168 A24 1.98936 0.00401 0.00000 0.00714 0.00718 1.99655 A25 1.73877 -0.00357 0.00000 -0.00469 -0.00482 1.73396 A26 2.40644 -0.00095 0.00000 0.00305 0.00296 2.40939 A27 0.87817 -0.00784 0.00000 -0.02585 -0.02550 0.85267 A28 0.87817 -0.00784 0.00000 -0.02585 -0.02550 0.85267 A29 1.73877 -0.00357 0.00000 -0.00469 -0.00482 1.73396 A30 2.40644 -0.00095 0.00000 0.00305 0.00296 2.40939 D1 -3.11855 0.00197 0.00000 -0.00181 -0.00201 -3.12056 D2 -0.05959 -0.00120 0.00000 -0.01022 -0.01040 -0.06999 D3 0.37760 -0.00620 0.00000 -0.02903 -0.02893 0.34866 D4 -2.84664 -0.00936 0.00000 -0.03744 -0.03731 -2.88395 D5 0.07666 0.00200 0.00000 0.01670 0.01654 0.09321 D6 2.75014 0.01201 0.00000 0.00050 0.00041 2.75055 D7 -1.24913 0.01069 0.00000 -0.00905 -0.00902 -1.25815 D8 3.13581 -0.00113 0.00000 0.00840 0.00828 -3.13909 D9 -0.47389 0.00888 0.00000 -0.00780 -0.00785 -0.48174 D10 1.81002 0.00755 0.00000 -0.01735 -0.01728 1.79274 D11 -0.88556 -0.00763 0.00000 -0.01823 -0.01822 -0.90378 D12 1.53471 -0.00607 0.00000 -0.03450 -0.03440 1.50031 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.72133 0.00156 0.00000 -0.01627 -0.01618 -0.73750 D16 0.88556 0.00763 0.00000 0.01823 0.01822 0.90378 D17 0.72133 -0.00156 0.00000 0.01627 0.01618 0.73750 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.53471 0.00607 0.00000 0.03450 0.03440 -1.50031 D20 -1.81002 -0.00755 0.00000 0.01735 0.01728 -1.79274 D21 1.24913 -0.01069 0.00000 0.00905 0.00902 1.25815 D22 -3.13581 0.00113 0.00000 -0.00840 -0.00828 3.13909 D23 -0.07666 -0.00200 0.00000 -0.01670 -0.01654 -0.09321 D24 0.47389 -0.00888 0.00000 0.00780 0.00785 0.48174 D25 -2.75014 -0.01201 0.00000 -0.00050 -0.00041 -2.75055 D26 0.05959 0.00120 0.00000 0.01022 0.01040 0.06999 D27 2.84664 0.00936 0.00000 0.03744 0.03731 2.88395 D28 3.11855 -0.00197 0.00000 0.00181 0.00201 3.12056 D29 -0.37760 0.00620 0.00000 0.02903 0.02893 -0.34866 D30 -1.93920 0.00092 0.00000 -0.03033 -0.03034 -1.96954 D31 1.11975 -0.00224 0.00000 -0.03874 -0.03872 1.08103 D32 -0.82448 -0.00917 0.00000 0.00599 0.00627 -0.81822 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.63984 -0.00017 0.00000 -0.01218 -0.01194 0.62790 D35 1.67727 -0.00900 0.00000 0.01817 0.01821 1.69548 D36 -0.63984 0.00017 0.00000 0.01218 0.01194 -0.62790 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.82448 0.00917 0.00000 -0.00599 -0.00627 0.81822 D40 -1.67727 0.00900 0.00000 -0.01817 -0.01821 -1.69548 D41 -1.11975 0.00224 0.00000 0.03874 0.03872 -1.08103 D42 1.93920 -0.00092 0.00000 0.03033 0.03034 1.96954 Item Value Threshold Converged? Maximum Force 0.030238 0.000450 NO RMS Force 0.009193 0.000300 NO Maximum Displacement 0.137755 0.001800 NO RMS Displacement 0.045495 0.001200 NO Predicted change in Energy=-5.900053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967721 1.054267 -2.077462 2 1 0 1.793042 2.017805 -2.542380 3 1 0 2.535362 0.358081 -2.687794 4 6 0 1.300858 0.497513 -1.028339 5 1 0 1.623380 -0.476911 -0.674769 6 6 0 0.291084 1.152165 -0.310224 7 1 0 -0.147572 2.121769 -0.523939 8 1 0 -0.386724 0.482954 0.215370 9 6 0 3.412188 2.041060 0.009585 10 1 0 3.850844 1.071456 0.223301 11 1 0 4.089996 2.710271 -0.516008 12 6 0 2.402414 2.695712 0.727701 13 1 0 2.079892 3.670136 0.374131 14 6 0 1.735551 2.138958 1.776824 15 1 0 1.910230 1.175419 2.241742 16 1 0 1.167910 2.835144 2.387156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084005 0.000000 3 H 1.086000 1.823971 0.000000 4 C 1.362109 2.201330 2.072977 0.000000 5 H 2.104906 3.120956 2.362455 1.085603 0.000000 6 C 2.437996 2.826258 3.364549 1.401392 2.135835 7 H 2.833277 2.801945 3.871822 2.233960 3.148358 8 H 3.335699 3.835666 4.120988 2.096415 2.398793 9 C 2.723236 3.022367 3.298044 2.813812 3.163598 10 H 2.973207 3.574790 3.273205 2.898007 2.857546 11 H 3.111999 3.140333 3.558980 3.596953 4.033303 12 C 3.279061 3.394749 4.140990 3.021453 3.555187 13 H 3.586874 3.364300 4.533491 3.555187 4.301929 14 C 4.010733 4.321286 4.872785 3.279061 3.586874 15 H 4.321286 4.859133 5.035788 3.394749 3.364300 16 H 4.872785 5.035788 5.810411 4.140990 4.533491 6 7 8 9 10 6 C 0.000000 7 H 1.085462 0.000000 8 H 1.087895 1.813694 0.000000 9 C 3.260935 3.600424 4.111177 0.000000 10 H 3.600424 4.201055 4.278246 1.085462 0.000000 11 H 4.111177 4.278246 5.053403 1.087895 1.813694 12 C 2.813812 2.898007 3.596953 1.401392 2.233960 13 H 3.163598 2.857546 4.033303 2.135835 3.148358 14 C 2.723236 2.973207 3.111999 2.437996 2.833277 15 H 3.022367 3.574790 3.140333 2.826258 2.801945 16 H 3.298044 3.273205 3.558980 3.364549 3.871822 11 12 13 14 15 11 H 0.000000 12 C 2.096415 0.000000 13 H 2.398793 1.085603 0.000000 14 C 3.335699 1.362109 2.104906 0.000000 15 H 3.835666 2.201330 3.120956 1.084005 0.000000 16 H 4.120988 2.072977 2.362455 1.086000 1.823971 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116085 -0.542345 -1.927143 2 1 0 -0.058594 0.421193 -2.392061 3 1 0 0.683726 -1.238532 -2.537475 4 6 0 -0.550778 -1.099099 -0.878020 5 1 0 -0.228256 -2.073524 -0.524450 6 6 0 -1.560552 -0.444448 -0.159905 7 1 0 -1.999208 0.525157 -0.373620 8 1 0 -2.238360 -1.113658 0.365689 9 6 0 1.560552 0.444448 0.159905 10 1 0 1.999208 -0.525157 0.373620 11 1 0 2.238360 1.113658 -0.365689 12 6 0 0.550778 1.099099 0.878020 13 1 0 0.228256 2.073524 0.524450 14 6 0 -0.116085 0.542345 1.927143 15 1 0 0.058594 -0.421193 2.392061 16 1 0 -0.683726 1.238532 2.537475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7624386 2.6994325 1.9676197 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7321733367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.540910570 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027786733 -0.003022125 0.002050023 2 1 -0.007255977 -0.008088955 0.011134560 3 1 0.008534027 0.011733726 0.006098483 4 6 -0.032526487 0.026125091 0.012008770 5 1 -0.009286899 0.003731132 -0.008122802 6 6 -0.005892751 -0.025364451 0.015513729 7 1 0.012365874 -0.008870072 -0.007269848 8 1 0.007222036 0.010203852 0.006600238 9 6 0.005892751 0.025364451 -0.015513729 10 1 -0.012365874 0.008870072 0.007269848 11 1 -0.007222036 -0.010203852 -0.006600238 12 6 0.032526487 -0.026125091 -0.012008770 13 1 0.009286899 -0.003731132 0.008122802 14 6 -0.027786733 0.003022125 -0.002050023 15 1 0.007255977 0.008088955 -0.011134560 16 1 -0.008534027 -0.011733726 -0.006098483 ------------------------------------------------------------------- Cartesian Forces: Max 0.032526487 RMS 0.014037285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031691887 RMS 0.008971510 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00292 0.00508 0.01021 0.01876 0.01962 Eigenvalues --- 0.02242 0.02356 0.02428 0.02474 0.02719 Eigenvalues --- 0.02758 0.02987 0.03482 0.03691 0.06743 Eigenvalues --- 0.06992 0.09682 0.10308 0.10686 0.11018 Eigenvalues --- 0.11467 0.12194 0.13548 0.13829 0.15926 Eigenvalues --- 0.15943 0.17063 0.21666 0.34394 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34598 0.34642 0.43131 0.46527 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R16 R8 D21 D7 D25 1 0.87038 0.24091 0.14551 -0.14551 0.12462 D6 D19 D12 D2 D26 1 -0.12462 0.09602 -0.09602 0.08994 -0.08994 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00056 -0.00259 -0.03899 0.00292 2 R2 0.00122 0.00543 0.00000 0.00508 3 R3 0.03523 0.00949 0.00000 0.01021 4 R4 -0.00054 -0.00461 0.00000 0.01876 5 R5 -0.03671 0.01372 0.00868 0.01962 6 R6 -0.00202 -0.00252 -0.00347 0.02242 7 R7 -0.00230 0.00552 0.00000 0.02356 8 R8 0.63192 0.24091 0.01215 0.02428 9 R9 -0.00202 -0.00252 0.00000 0.02474 10 R10 -0.00230 0.00552 -0.01369 0.02719 11 R11 -0.03671 0.01372 0.00029 0.02758 12 R12 -0.00054 -0.00461 0.00000 0.02987 13 R13 0.03523 0.00949 0.00874 0.03482 14 R14 0.00056 -0.00259 0.00000 0.03691 15 R15 0.00122 0.00543 0.00000 0.06743 16 R16 -0.65367 0.87038 -0.01602 0.06992 17 A1 -0.01015 -0.00830 -0.00247 0.09682 18 A2 0.00129 0.00916 0.00000 0.10308 19 A3 -0.00698 0.00692 0.00000 0.10686 20 A4 -0.00741 -0.00610 -0.00566 0.11018 21 A5 0.01148 0.01872 0.00000 0.11467 22 A6 -0.00452 -0.00712 -0.01084 0.12194 23 A7 0.00895 -0.00135 -0.02896 0.13548 24 A8 0.01021 0.01042 0.00000 0.13829 25 A9 -0.09366 0.07083 0.00000 0.15926 26 A10 0.01122 -0.02485 -0.00096 0.15943 27 A11 -0.00318 -0.00006 0.00000 0.17063 28 A12 0.02712 -0.01931 0.04199 0.21666 29 A13 -0.00318 -0.00006 -0.01875 0.34394 30 A14 0.02712 -0.01931 -0.00116 0.34437 31 A15 -0.09366 0.07083 0.00000 0.34437 32 A16 0.01122 -0.02485 0.00000 0.34437 33 A17 0.00895 -0.00135 0.00071 0.34441 34 A18 0.01021 0.01042 0.00000 0.34441 35 A19 -0.00452 -0.00712 0.00000 0.34441 36 A20 0.01148 0.01872 -0.01419 0.34484 37 A21 -0.00741 -0.00610 0.00000 0.34598 38 A22 0.00129 0.00916 -0.01798 0.34642 39 A23 -0.00698 0.00692 0.00889 0.43131 40 A24 -0.01015 -0.00830 0.03305 0.46527 41 A25 -0.00013 0.01291 0.00000 0.49073 42 A26 -0.01440 -0.00431 0.00000 0.49073 43 A27 0.07236 -0.02641 0.000001000.00000 44 A28 0.07236 -0.02641 0.000001000.00000 45 A29 -0.00013 0.01291 0.000001000.00000 46 A30 -0.01440 -0.00431 0.000001000.00000 47 D1 -0.00667 0.01755 0.000001000.00000 48 D2 -0.01295 0.08994 0.000001000.00000 49 D3 0.05534 -0.01035 0.000001000.00000 50 D4 0.04906 0.06205 0.000001000.00000 51 D5 -0.00572 -0.07961 0.000001000.00000 52 D6 0.07200 -0.12462 0.000001000.00000 53 D7 0.09185 -0.14551 0.000001000.00000 54 D8 -0.01212 -0.00743 0.000001000.00000 55 D9 0.06560 -0.05243 0.000001000.00000 56 D10 0.08545 -0.07333 0.000001000.00000 57 D11 0.03700 -0.01997 0.000001000.00000 58 D12 0.09117 -0.09602 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05418 -0.07605 0.000001000.00000 62 D16 -0.03700 0.01997 0.000001000.00000 63 D17 -0.05418 0.07605 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09117 0.09602 0.000001000.00000 66 D20 -0.08545 0.07333 0.000001000.00000 67 D21 -0.09185 0.14551 0.000001000.00000 68 D22 0.01212 0.00743 0.000001000.00000 69 D23 0.00572 0.07961 0.000001000.00000 70 D24 -0.06560 0.05243 0.000001000.00000 71 D25 -0.07200 0.12462 0.000001000.00000 72 D26 0.01295 -0.08994 0.000001000.00000 73 D27 -0.04906 -0.06205 0.000001000.00000 74 D28 0.00667 -0.01755 0.000001000.00000 75 D29 -0.05534 0.01035 0.000001000.00000 76 D30 0.08139 -0.00375 0.000001000.00000 77 D31 0.07512 0.06864 0.000001000.00000 78 D32 -0.04087 0.01551 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05023 -0.00006 0.000001000.00000 81 D35 -0.09111 0.01557 0.000001000.00000 82 D36 -0.05023 0.00006 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04087 -0.01551 0.000001000.00000 86 D40 0.09111 -0.01557 0.000001000.00000 87 D41 -0.07512 -0.06864 0.000001000.00000 88 D42 -0.08139 0.00375 0.000001000.00000 RFO step: Lambda0=4.047681943D-02 Lambda=-2.95887032D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.03592975 RMS(Int)= 0.00646273 Iteration 2 RMS(Cart)= 0.01007093 RMS(Int)= 0.00017447 Iteration 3 RMS(Cart)= 0.00001777 RMS(Int)= 0.00017409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017409 ClnCor: largest displacement from symmetrization is 5.53D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04847 -0.01080 0.00000 -0.00890 -0.00890 2.03958 R2 2.05224 -0.00649 0.00000 -0.00372 -0.00372 2.04852 R3 2.57401 0.02143 0.00000 0.01577 0.01568 2.58969 R4 2.05149 -0.00875 0.00000 -0.00776 -0.00776 2.04373 R5 2.64825 -0.01080 0.00000 -0.00250 -0.00257 2.64568 R6 2.05123 -0.01149 0.00000 -0.00941 -0.00941 2.04182 R7 2.05582 -0.00759 0.00000 -0.00455 -0.00455 2.05128 R8 6.16227 -0.00668 0.00000 0.10186 0.10188 6.26416 R9 2.05123 -0.01149 0.00000 -0.00941 -0.00941 2.04182 R10 2.05582 -0.00759 0.00000 -0.00455 -0.00455 2.05128 R11 2.64825 -0.01080 0.00000 -0.00250 -0.00257 2.64568 R12 2.05149 -0.00875 0.00000 -0.00776 -0.00776 2.04373 R13 2.57401 0.02143 0.00000 0.01577 0.01568 2.58969 R14 2.04847 -0.01080 0.00000 -0.00890 -0.00890 2.03958 R15 2.05224 -0.00649 0.00000 -0.00372 -0.00372 2.04852 R16 7.57919 -0.03169 0.00000 0.26384 0.26393 7.84311 A1 1.99655 0.00377 0.00000 0.00390 0.00372 2.00027 A2 2.23289 -0.01100 0.00000 -0.01876 -0.01880 2.21409 A3 2.01168 0.00874 0.00000 0.02136 0.02140 2.03308 A4 2.06268 -0.00955 0.00000 -0.01332 -0.01336 2.04932 A5 2.16097 0.01942 0.00000 0.03034 0.03018 2.19115 A6 2.05610 -0.01005 0.00000 -0.01528 -0.01531 2.04079 A7 2.22381 -0.01126 0.00000 -0.02479 -0.02489 2.19892 A8 1.99231 0.01072 0.00000 0.02925 0.02973 2.02204 A9 1.03322 -0.00893 0.00000 0.01602 0.01615 1.04937 A10 1.97449 0.00353 0.00000 -0.00273 -0.00301 1.97149 A11 1.73413 -0.00700 0.00000 -0.01273 -0.01269 1.72144 A12 2.36975 0.00483 0.00000 -0.00890 -0.00956 2.36019 A13 1.73413 -0.00700 0.00000 -0.01273 -0.01269 1.72144 A14 2.36975 0.00483 0.00000 -0.00890 -0.00956 2.36019 A15 1.03322 -0.00893 0.00000 0.01602 0.01615 1.04937 A16 1.97449 0.00353 0.00000 -0.00273 -0.00301 1.97149 A17 2.22381 -0.01126 0.00000 -0.02479 -0.02489 2.19892 A18 1.99231 0.01072 0.00000 0.02925 0.02973 2.02204 A19 2.05610 -0.01005 0.00000 -0.01528 -0.01531 2.04079 A20 2.16097 0.01942 0.00000 0.03034 0.03018 2.19115 A21 2.06268 -0.00955 0.00000 -0.01332 -0.01336 2.04932 A22 2.23289 -0.01100 0.00000 -0.01876 -0.01880 2.21409 A23 2.01168 0.00874 0.00000 0.02136 0.02140 2.03308 A24 1.99655 0.00377 0.00000 0.00390 0.00372 2.00027 A25 1.73396 -0.00310 0.00000 -0.00564 -0.00574 1.72822 A26 2.40939 -0.00141 0.00000 -0.00949 -0.00943 2.39996 A27 0.85267 -0.00659 0.00000 -0.01093 -0.01095 0.84173 A28 0.85267 -0.00659 0.00000 -0.01093 -0.01095 0.84173 A29 1.73396 -0.00310 0.00000 -0.00564 -0.00574 1.72822 A30 2.40939 -0.00141 0.00000 -0.00949 -0.00943 2.39996 D1 -3.12056 0.00179 0.00000 -0.00045 -0.00042 -3.12098 D2 -0.06999 -0.00121 0.00000 0.02163 0.02164 -0.04835 D3 0.34866 -0.00507 0.00000 -0.02682 -0.02692 0.32174 D4 -2.88395 -0.00807 0.00000 -0.00474 -0.00486 -2.88881 D5 0.09321 0.00231 0.00000 -0.01897 -0.01905 0.07415 D6 2.75055 0.01146 0.00000 -0.01334 -0.01347 2.73708 D7 -1.25815 0.01207 0.00000 -0.03415 -0.03378 -1.29193 D8 -3.13909 -0.00067 0.00000 0.00312 0.00299 -3.13610 D9 -0.48174 0.00849 0.00000 0.00874 0.00857 -0.47318 D10 1.79274 0.00909 0.00000 -0.01207 -0.01173 1.78100 D11 -0.90378 -0.00671 0.00000 -0.02571 -0.02571 -0.92949 D12 1.50031 -0.00501 0.00000 -0.06516 -0.06495 1.43536 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.73750 0.00169 0.00000 -0.03944 -0.03924 -0.77675 D16 0.90378 0.00671 0.00000 0.02571 0.02571 0.92949 D17 0.73750 -0.00169 0.00000 0.03944 0.03924 0.77675 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.50031 0.00501 0.00000 0.06516 0.06495 -1.43536 D20 -1.79274 -0.00909 0.00000 0.01207 0.01173 -1.78100 D21 1.25815 -0.01207 0.00000 0.03415 0.03378 1.29193 D22 3.13909 0.00067 0.00000 -0.00312 -0.00299 3.13610 D23 -0.09321 -0.00231 0.00000 0.01897 0.01905 -0.07415 D24 0.48174 -0.00849 0.00000 -0.00874 -0.00857 0.47318 D25 -2.75055 -0.01146 0.00000 0.01334 0.01347 -2.73708 D26 0.06999 0.00121 0.00000 -0.02163 -0.02164 0.04835 D27 2.88395 0.00807 0.00000 0.00474 0.00486 2.88881 D28 3.12056 -0.00179 0.00000 0.00045 0.00042 3.12098 D29 -0.34866 0.00507 0.00000 0.02682 0.02692 -0.32174 D30 -1.96954 0.00231 0.00000 0.00017 0.00027 -1.96927 D31 1.08103 -0.00069 0.00000 0.02225 0.02233 1.10336 D32 -0.81822 -0.00886 0.00000 -0.01492 -0.01490 -0.83312 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.62790 0.00029 0.00000 0.01998 0.01989 0.64778 D35 1.69548 -0.00915 0.00000 -0.03490 -0.03479 1.66069 D36 -0.62790 -0.00029 0.00000 -0.01998 -0.01989 -0.64778 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.81822 0.00886 0.00000 0.01492 0.01490 0.83312 D40 -1.69548 0.00915 0.00000 0.03490 0.03479 -1.66069 D41 -1.08103 0.00069 0.00000 -0.02225 -0.02233 -1.10336 D42 1.96954 -0.00231 0.00000 -0.00017 -0.00027 1.96927 Item Value Threshold Converged? Maximum Force 0.031692 0.000450 NO RMS Force 0.008972 0.000300 NO Maximum Displacement 0.122631 0.001800 NO RMS Displacement 0.044933 0.001200 NO Predicted change in Energy= 4.219908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949057 1.023248 -2.142356 2 1 0 1.770071 1.982524 -2.603481 3 1 0 2.523496 0.331501 -2.747859 4 6 0 1.282964 0.489466 -1.070251 5 1 0 1.602663 -0.482077 -0.718783 6 6 0 0.273338 1.127355 -0.339606 7 1 0 -0.157473 2.093087 -0.561437 8 1 0 -0.406254 0.474124 0.198660 9 6 0 3.429934 2.065870 0.038967 10 1 0 3.860745 1.100137 0.260799 11 1 0 4.109526 2.719101 -0.499299 12 6 0 2.420308 2.703759 0.769612 13 1 0 2.100609 3.675302 0.418144 14 6 0 1.754215 2.169977 1.841718 15 1 0 1.933201 1.210700 2.302843 16 1 0 1.179776 2.861723 2.447220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079298 0.000000 3 H 1.084032 1.820541 0.000000 4 C 1.370406 2.194833 2.092424 0.000000 5 H 2.100608 3.107149 2.372128 1.081495 0.000000 6 C 2.463489 2.845462 3.390616 1.400032 2.121591 7 H 2.842768 2.810266 3.882166 2.214803 3.123189 8 H 3.365915 3.855342 4.157614 2.112778 2.406609 9 C 2.835177 3.121639 3.405299 2.885289 3.225700 10 H 3.071745 3.654262 3.380985 2.964720 2.926076 11 H 3.200498 3.231591 3.643096 3.645094 4.071864 12 C 3.394961 3.510093 4.243920 3.095439 3.610182 13 H 3.689515 3.479220 4.624220 3.610182 4.338704 14 C 4.150397 4.449178 5.003598 3.394961 3.689515 15 H 4.449178 4.969340 5.160526 3.510093 3.479220 16 H 5.003598 5.160526 5.932660 4.243920 4.624220 6 7 8 9 10 6 C 0.000000 7 H 1.080485 0.000000 8 H 1.085489 1.805736 0.000000 9 C 3.314849 3.637405 4.156380 0.000000 10 H 3.637405 4.219964 4.313124 1.080485 0.000000 11 H 4.156380 4.313124 5.091104 1.085489 1.805736 12 C 2.885289 2.964720 3.645094 1.400032 2.214803 13 H 3.225700 2.926076 4.071864 2.121591 3.123189 14 C 2.835177 3.071745 3.200498 2.463489 2.842768 15 H 3.121639 3.654262 3.231591 2.845462 2.810266 16 H 3.405299 3.380985 3.643096 3.390616 3.882166 11 12 13 14 15 11 H 0.000000 12 C 2.112778 0.000000 13 H 2.406609 1.081495 0.000000 14 C 3.365915 1.370406 2.100608 0.000000 15 H 3.855342 2.194833 3.107149 1.079298 0.000000 16 H 4.157614 2.092424 2.372128 1.084032 1.820541 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097421 -0.573365 -1.992037 2 1 0 -0.081565 0.385912 -2.453162 3 1 0 0.671860 -1.265111 -2.597539 4 6 0 -0.568672 -1.107147 -0.919932 5 1 0 -0.248973 -2.078689 -0.568463 6 6 0 -1.578298 -0.469258 -0.189287 7 1 0 -2.009109 0.496475 -0.411118 8 1 0 -2.257890 -1.122489 0.348980 9 6 0 1.578298 0.469258 0.189287 10 1 0 2.009109 -0.496475 0.411118 11 1 0 2.257890 1.122489 -0.348980 12 6 0 0.568672 1.107147 0.919932 13 1 0 0.248973 2.078689 0.568463 14 6 0 -0.097421 0.573365 1.992037 15 1 0 0.081565 -0.385912 2.453162 16 1 0 -0.671860 1.265111 2.597539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7427532 2.5305990 1.8670412 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0650596708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.536620780 A.U. after 10 cycles Convg = 0.8231D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019408961 -0.002387148 0.011654919 2 1 -0.006556470 -0.004747008 0.008830115 3 1 0.007144874 0.009631633 0.006798731 4 6 -0.025348284 0.022189361 0.008725172 5 1 -0.007463639 0.000679298 -0.006971708 6 6 -0.003790330 -0.019592508 0.009363943 7 1 0.010141640 -0.004883436 -0.006157777 8 1 0.008676092 0.007359194 0.005912870 9 6 0.003790330 0.019592508 -0.009363943 10 1 -0.010141640 0.004883436 0.006157777 11 1 -0.008676092 -0.007359194 -0.005912870 12 6 0.025348284 -0.022189361 -0.008725172 13 1 0.007463639 -0.000679298 0.006971708 14 6 -0.019408961 0.002387148 -0.011654919 15 1 0.006556470 0.004747008 -0.008830115 16 1 -0.007144874 -0.009631633 -0.006798731 ------------------------------------------------------------------- Cartesian Forces: Max 0.025348284 RMS 0.011147701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033765423 RMS 0.007198096 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00285 0.00496 0.01049 0.01920 0.02000 Eigenvalues --- 0.02207 0.02354 0.02466 0.02623 0.02710 Eigenvalues --- 0.02941 0.03007 0.03715 0.03770 0.06580 Eigenvalues --- 0.06711 0.09282 0.10101 0.10446 0.10951 Eigenvalues --- 0.11444 0.12149 0.13536 0.13848 0.15961 Eigenvalues --- 0.15977 0.17147 0.22011 0.34349 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34598 0.34752 0.43518 0.46744 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R16 D21 D7 D23 D5 1 0.82504 0.18103 -0.18103 0.15804 -0.15804 D26 D2 R8 D25 D6 1 -0.13847 0.13847 0.13215 0.11906 -0.11906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00003 0.00491 -0.03690 -0.00285 2 R2 0.00097 -0.00604 0.00000 0.00496 3 R3 0.03646 -0.00995 0.00000 0.01049 4 R4 -0.00100 0.00551 0.00000 0.01920 5 R5 -0.03696 -0.00670 0.00908 0.02000 6 R6 -0.00260 0.00714 -0.00774 0.02207 7 R7 -0.00262 -0.00565 0.00000 0.02354 8 R8 0.63932 0.13215 0.00969 0.02466 9 R9 -0.00260 0.00714 0.00000 0.02623 10 R10 -0.00262 -0.00565 -0.01275 0.02710 11 R11 -0.03696 -0.00670 -0.00251 0.02941 12 R12 -0.00100 0.00551 0.00000 0.03007 13 R13 0.03646 -0.00995 0.00366 0.03715 14 R14 0.00003 0.00491 0.00000 0.03770 15 R15 0.00097 -0.00604 0.00000 0.06580 16 R16 -0.64568 0.82504 -0.02030 0.06711 17 A1 -0.01036 0.01981 -0.00686 0.09282 18 A2 0.00064 -0.00187 0.00000 0.10101 19 A3 -0.00462 0.00160 0.00000 0.10446 20 A4 -0.00972 0.00121 -0.00864 0.10951 21 A5 0.01493 -0.00771 0.00000 0.11444 22 A6 -0.00551 0.01299 -0.00812 0.12149 23 A7 0.00862 -0.00464 -0.02175 0.13536 24 A8 0.01054 0.02081 0.00000 0.13848 25 A9 -0.09688 0.06311 0.00000 0.15961 26 A10 0.01186 -0.00069 -0.00066 0.15977 27 A11 -0.00411 -0.02416 0.00000 0.17147 28 A12 0.02955 -0.05557 0.02686 0.22011 29 A13 -0.00411 -0.02416 -0.01614 0.34349 30 A14 0.02955 -0.05557 -0.00059 0.34437 31 A15 -0.09688 0.06311 0.00000 0.34437 32 A16 0.01186 -0.00069 0.00000 0.34437 33 A17 0.00862 -0.00464 0.00000 0.34441 34 A18 0.01054 0.02081 0.00000 0.34441 35 A19 -0.00551 0.01299 0.00015 0.34441 36 A20 0.01493 -0.00771 0.00399 0.34521 37 A21 -0.00972 0.00121 0.00000 0.34598 38 A22 0.00064 -0.00187 -0.01230 0.34752 39 A23 -0.00462 0.00160 0.00136 0.43518 40 A24 -0.01036 0.01981 0.02355 0.46744 41 A25 -0.00054 0.00067 0.00000 0.49073 42 A26 -0.01565 -0.02741 0.00000 0.49073 43 A27 0.07309 -0.04492 0.000001000.00000 44 A28 0.07309 -0.04492 0.000001000.00000 45 A29 -0.00054 0.00067 0.000001000.00000 46 A30 -0.01565 -0.02741 0.000001000.00000 47 D1 -0.00659 0.02205 0.000001000.00000 48 D2 -0.01223 0.13847 0.000001000.00000 49 D3 0.05422 -0.06169 0.000001000.00000 50 D4 0.04858 0.05472 0.000001000.00000 51 D5 -0.00638 -0.15804 0.000001000.00000 52 D6 0.07379 -0.11906 0.000001000.00000 53 D7 0.08932 -0.18103 0.000001000.00000 54 D8 -0.01214 -0.04254 0.000001000.00000 55 D9 0.06803 -0.00357 0.000001000.00000 56 D10 0.08355 -0.06553 0.000001000.00000 57 D11 0.03584 -0.00599 0.000001000.00000 58 D12 0.08837 -0.11480 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05253 -0.10881 0.000001000.00000 62 D16 -0.03584 0.00599 0.000001000.00000 63 D17 -0.05253 0.10881 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.08837 0.11480 0.000001000.00000 66 D20 -0.08355 0.06553 0.000001000.00000 67 D21 -0.08932 0.18103 0.000001000.00000 68 D22 0.01214 0.04254 0.000001000.00000 69 D23 0.00638 0.15804 0.000001000.00000 70 D24 -0.06803 0.00357 0.000001000.00000 71 D25 -0.07379 0.11906 0.000001000.00000 72 D26 0.01223 -0.13847 0.000001000.00000 73 D27 -0.04858 -0.05472 0.000001000.00000 74 D28 0.00659 -0.02205 0.000001000.00000 75 D29 -0.05422 0.06169 0.000001000.00000 76 D30 0.08065 -0.02902 0.000001000.00000 77 D31 0.07502 0.08740 0.000001000.00000 78 D32 -0.04214 0.02337 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05120 0.00066 0.000001000.00000 81 D35 -0.09334 0.02271 0.000001000.00000 82 D36 -0.05120 -0.00066 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04214 -0.02337 0.000001000.00000 86 D40 0.09334 -0.02271 0.000001000.00000 87 D41 -0.07502 -0.08740 0.000001000.00000 88 D42 -0.08065 0.02902 0.000001000.00000 RFO step: Lambda0=3.550463968D-02 Lambda=-2.30442559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.03369435 RMS(Int)= 0.00679101 Iteration 2 RMS(Cart)= 0.01049991 RMS(Int)= 0.00056137 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00056124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056124 ClnCor: largest displacement from symmetrization is 3.81D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03958 -0.00690 0.00000 -0.00408 -0.00408 2.03550 R2 2.04852 -0.00616 0.00000 -0.01002 -0.01002 2.03850 R3 2.58969 0.01317 0.00000 0.00365 0.00352 2.59321 R4 2.04373 -0.00508 0.00000 -0.00153 -0.00153 2.04220 R5 2.64568 -0.01038 0.00000 -0.01369 -0.01409 2.63159 R6 2.04182 -0.00714 0.00000 -0.00329 -0.00329 2.03853 R7 2.05128 -0.00693 0.00000 -0.01062 -0.01062 2.04065 R8 6.26416 -0.00782 0.00000 0.04263 0.04289 6.30705 R9 2.04182 -0.00714 0.00000 -0.00329 -0.00329 2.03853 R10 2.05128 -0.00693 0.00000 -0.01062 -0.01062 2.04065 R11 2.64568 -0.01038 0.00000 -0.01369 -0.01409 2.63159 R12 2.04373 -0.00508 0.00000 -0.00153 -0.00153 2.04220 R13 2.58969 0.01317 0.00000 0.00365 0.00352 2.59321 R14 2.03958 -0.00690 0.00000 -0.00408 -0.00408 2.03550 R15 2.04852 -0.00616 0.00000 -0.01002 -0.01002 2.03850 R16 7.84311 -0.03377 0.00000 0.26626 0.26640 8.10951 A1 2.00027 0.00433 0.00000 0.02003 0.01926 2.01954 A2 2.21409 -0.00877 0.00000 -0.02523 -0.02570 2.18839 A3 2.03308 0.00555 0.00000 0.02091 0.02060 2.05368 A4 2.04932 -0.00688 0.00000 -0.00830 -0.00871 2.04061 A5 2.19115 0.01323 0.00000 0.01390 0.01339 2.20454 A6 2.04079 -0.00644 0.00000 -0.00239 -0.00281 2.03798 A7 2.19892 -0.00884 0.00000 -0.02573 -0.02610 2.17282 A8 2.02204 0.00730 0.00000 0.03973 0.04096 2.06300 A9 1.04937 -0.00642 0.00000 0.01365 0.01412 1.06349 A10 1.97149 0.00438 0.00000 0.01035 0.00826 1.97974 A11 1.72144 -0.00604 0.00000 -0.03049 -0.03121 1.69023 A12 2.36019 0.00220 0.00000 -0.03463 -0.03584 2.32435 A13 1.72144 -0.00604 0.00000 -0.03049 -0.03121 1.69023 A14 2.36019 0.00220 0.00000 -0.03463 -0.03584 2.32435 A15 1.04937 -0.00642 0.00000 0.01365 0.01412 1.06349 A16 1.97149 0.00438 0.00000 0.01035 0.00826 1.97974 A17 2.19892 -0.00884 0.00000 -0.02573 -0.02610 2.17282 A18 2.02204 0.00730 0.00000 0.03973 0.04096 2.06300 A19 2.04079 -0.00644 0.00000 -0.00239 -0.00281 2.03798 A20 2.19115 0.01323 0.00000 0.01390 0.01339 2.20454 A21 2.04932 -0.00688 0.00000 -0.00830 -0.00871 2.04061 A22 2.21409 -0.00877 0.00000 -0.02523 -0.02570 2.18839 A23 2.03308 0.00555 0.00000 0.02091 0.02060 2.05368 A24 2.00027 0.00433 0.00000 0.02003 0.01926 2.01954 A25 1.72822 -0.00332 0.00000 -0.01420 -0.01473 1.71349 A26 2.39996 -0.00220 0.00000 -0.02663 -0.02624 2.37372 A27 0.84173 -0.00358 0.00000 -0.02250 -0.02254 0.81919 A28 0.84173 -0.00358 0.00000 -0.02250 -0.02254 0.81919 A29 1.72822 -0.00332 0.00000 -0.01420 -0.01473 1.71349 A30 2.39996 -0.00220 0.00000 -0.02663 -0.02624 2.37372 D1 -3.12098 0.00080 0.00000 0.00003 0.00001 -3.12098 D2 -0.04835 -0.00121 0.00000 0.05741 0.05717 0.00882 D3 0.32174 -0.00477 0.00000 -0.06886 -0.06916 0.25259 D4 -2.88881 -0.00678 0.00000 -0.01147 -0.01199 -2.90080 D5 0.07415 0.00141 0.00000 -0.07622 -0.07657 -0.00242 D6 2.73708 0.01009 0.00000 -0.01116 -0.01099 2.72609 D7 -1.29193 0.00911 0.00000 -0.06308 -0.06304 -1.35497 D8 -3.13610 -0.00062 0.00000 -0.01930 -0.01969 3.12739 D9 -0.47318 0.00806 0.00000 0.04576 0.04589 -0.42729 D10 1.78100 0.00708 0.00000 -0.00616 -0.00616 1.77484 D11 -0.92949 -0.00523 0.00000 -0.01518 -0.01537 -0.94486 D12 1.43536 -0.00385 0.00000 -0.08723 -0.08624 1.34912 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.77675 0.00138 0.00000 -0.07205 -0.07087 -0.84761 D16 0.92949 0.00523 0.00000 0.01518 0.01537 0.94486 D17 0.77675 -0.00138 0.00000 0.07205 0.07087 0.84761 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.43536 0.00385 0.00000 0.08723 0.08624 -1.34912 D20 -1.78100 -0.00708 0.00000 0.00616 0.00616 -1.77484 D21 1.29193 -0.00911 0.00000 0.06308 0.06304 1.35497 D22 3.13610 0.00062 0.00000 0.01930 0.01969 -3.12739 D23 -0.07415 -0.00141 0.00000 0.07622 0.07657 0.00242 D24 0.47318 -0.00806 0.00000 -0.04576 -0.04589 0.42729 D25 -2.73708 -0.01009 0.00000 0.01116 0.01099 -2.72609 D26 0.04835 0.00121 0.00000 -0.05741 -0.05717 -0.00882 D27 2.88881 0.00678 0.00000 0.01147 0.01199 2.90080 D28 3.12098 -0.00080 0.00000 -0.00003 -0.00001 3.12098 D29 -0.32174 0.00477 0.00000 0.06886 0.06916 -0.25259 D30 -1.96927 0.00193 0.00000 -0.02002 -0.01996 -1.98923 D31 1.10336 -0.00008 0.00000 0.03736 0.03720 1.14056 D32 -0.83312 -0.00721 0.00000 -0.00850 -0.00820 -0.84132 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.64778 0.00067 0.00000 0.02883 0.02871 0.67649 D35 1.66069 -0.00788 0.00000 -0.03734 -0.03691 1.62378 D36 -0.64778 -0.00067 0.00000 -0.02883 -0.02871 -0.67649 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 0.83312 0.00721 0.00000 0.00850 0.00820 0.84132 D40 -1.66069 0.00788 0.00000 0.03734 0.03691 -1.62378 D41 -1.10336 0.00008 0.00000 -0.03736 -0.03720 -1.14056 D42 1.96927 -0.00193 0.00000 0.02002 0.01996 1.98923 Item Value Threshold Converged? Maximum Force 0.033765 0.000450 NO RMS Force 0.007198 0.000300 NO Maximum Displacement 0.124104 0.001800 NO RMS Displacement 0.042086 0.001200 NO Predicted change in Energy= 5.553736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923402 0.992756 -2.208029 2 1 0 1.727651 1.952464 -2.656216 3 1 0 2.519874 0.314003 -2.797240 4 6 0 1.284322 0.485874 -1.104504 5 1 0 1.603615 -0.486651 -0.757915 6 6 0 0.272138 1.109058 -0.378971 7 1 0 -0.131472 2.083281 -0.606284 8 1 0 -0.400214 0.488991 0.195113 9 6 0 3.431134 2.084167 0.078333 10 1 0 3.834745 1.109943 0.305646 11 1 0 4.103486 2.704234 -0.495751 12 6 0 2.418950 2.707351 0.803866 13 1 0 2.099657 3.679876 0.457276 14 6 0 1.779870 2.200469 1.907391 15 1 0 1.975621 1.240761 2.355578 16 1 0 1.183398 2.879222 2.496602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077139 0.000000 3 H 1.078728 1.825393 0.000000 4 C 1.372268 2.180651 2.102732 0.000000 5 H 2.096126 3.093254 2.374748 1.080684 0.000000 6 C 2.466911 2.831200 3.395947 1.392578 2.112514 7 H 2.824419 2.770501 3.867851 2.191896 3.104525 8 H 3.380541 3.847030 4.184699 2.127598 2.423936 9 C 2.948200 3.224432 3.497542 2.926166 3.263164 10 H 3.159988 3.731262 3.462703 2.980376 2.942485 11 H 3.257886 3.298084 3.676667 3.638597 4.061999 12 C 3.500988 3.608313 4.325074 3.140736 3.647682 13 H 3.788870 3.579969 4.700805 3.647682 4.368375 14 C 4.291369 4.570639 5.122491 3.500988 3.788870 15 H 4.570639 5.068145 5.263709 3.608313 3.579969 16 H 5.122491 5.263709 6.032519 4.325074 4.700805 6 7 8 9 10 6 C 0.000000 7 H 1.078742 0.000000 8 H 1.079867 1.804500 0.000000 9 C 3.337547 3.627791 4.151800 0.000000 10 H 3.627791 4.184481 4.281667 1.078742 0.000000 11 H 4.151800 4.281667 5.066350 1.079867 1.804500 12 C 2.926166 2.980376 3.638597 1.392578 2.191896 13 H 3.263164 2.942485 4.061999 2.112514 3.104525 14 C 2.948200 3.159988 3.257886 2.466911 2.824419 15 H 3.224432 3.731262 3.298084 2.831200 2.770501 16 H 3.497542 3.462703 3.676667 3.395947 3.867851 11 12 13 14 15 11 H 0.000000 12 C 2.127598 0.000000 13 H 2.423936 1.080684 0.000000 14 C 3.380541 1.372268 2.096126 0.000000 15 H 3.847030 2.180651 3.093254 1.077139 0.000000 16 H 4.184699 2.102732 2.374748 1.078728 1.825393 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071766 -0.603856 -2.057710 2 1 0 -0.123985 0.355852 -2.505897 3 1 0 0.668238 -1.282609 -2.646921 4 6 0 -0.567314 -1.110739 -0.954185 5 1 0 -0.248021 -2.083264 -0.607595 6 6 0 -1.579498 -0.487554 -0.228652 7 1 0 -1.983108 0.486669 -0.455965 8 1 0 -2.251850 -1.107621 0.345432 9 6 0 1.579498 0.487554 0.228652 10 1 0 1.983108 -0.486669 0.455965 11 1 0 2.251850 1.107621 -0.345432 12 6 0 0.567314 1.110739 0.954185 13 1 0 0.248021 2.083264 0.607595 14 6 0 -0.071766 0.603856 2.057710 15 1 0 0.123985 -0.355852 2.505897 16 1 0 -0.668238 1.282609 2.646921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8156636 2.3853965 1.7950922 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4890560629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.531070114 A.U. after 11 cycles Convg = 0.2346D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016286444 0.003095893 0.019118670 2 1 -0.005215736 -0.003891570 0.005836650 3 1 0.006252281 0.007089993 0.004555483 4 6 -0.022289256 0.011217582 0.004518581 5 1 -0.006071732 0.000320397 -0.005505827 6 6 -0.003482754 -0.009563380 0.008492195 7 1 0.007310188 -0.004036256 -0.005190465 8 1 0.007877590 0.003500177 0.004984762 9 6 0.003482754 0.009563380 -0.008492195 10 1 -0.007310188 0.004036256 0.005190465 11 1 -0.007877590 -0.003500177 -0.004984762 12 6 0.022289256 -0.011217582 -0.004518581 13 1 0.006071732 -0.000320397 0.005505827 14 6 -0.016286444 -0.003095893 -0.019118670 15 1 0.005215736 0.003891570 -0.005836650 16 1 -0.006252281 -0.007089993 -0.004555483 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289256 RMS 0.008918052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032447120 RMS 0.005879592 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00166 0.00485 0.01087 0.01990 0.02034 Eigenvalues --- 0.02313 0.02351 0.02369 0.02851 0.02889 Eigenvalues --- 0.02974 0.03025 0.03794 0.03898 0.06343 Eigenvalues --- 0.06837 0.08867 0.09838 0.10157 0.11028 Eigenvalues --- 0.11572 0.12167 0.13626 0.13984 0.15999 Eigenvalues --- 0.16008 0.17150 0.21872 0.34358 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34736 0.43700 0.46755 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R16 R8 D7 D21 D5 1 0.80744 0.26757 -0.16714 0.16714 -0.16590 D23 D2 D26 D15 D17 1 0.16590 0.12992 -0.12992 -0.10035 0.10035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00039 0.00200 -0.03464 -0.00166 2 R2 0.00028 -0.00227 0.00000 0.00485 3 R3 0.03674 -0.00076 0.00000 0.01087 4 R4 -0.00124 0.00186 0.00000 0.01990 5 R5 -0.03720 -0.00694 0.01063 0.02034 6 R6 -0.00300 0.00308 -0.00539 0.02313 7 R7 -0.00338 -0.00360 0.00000 0.02351 8 R8 0.64493 0.26757 0.01187 0.02369 9 R9 -0.00300 0.00308 -0.00871 0.02851 10 R10 -0.00338 -0.00360 0.00000 0.02889 11 R11 -0.03720 -0.00694 -0.00311 0.02974 12 R12 -0.00124 0.00186 0.00000 0.03025 13 R13 0.03674 -0.00076 0.00412 0.03794 14 R14 -0.00039 0.00200 0.00000 0.03898 15 R15 0.00028 -0.00227 0.00000 0.06343 16 R16 -0.63507 0.80744 -0.01400 0.06837 17 A1 -0.00984 0.02311 -0.00689 0.08867 18 A2 0.00080 -0.00534 0.00000 0.09838 19 A3 -0.00128 -0.00355 0.00000 0.10157 20 A4 -0.01284 -0.00555 -0.00771 0.11028 21 A5 0.01760 0.00221 0.00000 0.11572 22 A6 -0.00478 0.00428 -0.00771 0.12167 23 A7 0.00561 -0.00384 -0.01554 0.13626 24 A8 0.00941 0.01749 0.00000 0.13984 25 A9 -0.10102 0.05659 0.00000 0.15999 26 A10 0.01358 0.01147 -0.00054 0.16008 27 A11 -0.00701 -0.03424 0.00000 0.17150 28 A12 0.03382 -0.07414 0.01874 0.21872 29 A13 -0.00701 -0.03424 -0.01042 0.34358 30 A14 0.03382 -0.07414 0.00039 0.34437 31 A15 -0.10102 0.05659 0.00000 0.34437 32 A16 0.01358 0.01147 0.00000 0.34437 33 A17 0.00561 -0.00384 0.00000 0.34441 34 A18 0.00941 0.01749 0.00000 0.34441 35 A19 -0.00478 0.00428 0.00011 0.34441 36 A20 0.01760 0.00221 -0.00310 0.34519 37 A21 -0.01284 -0.00555 0.00000 0.34598 38 A22 0.00080 -0.00534 -0.00898 0.34736 39 A23 -0.00128 -0.00355 0.00224 0.43700 40 A24 -0.00984 0.02311 0.01725 0.46755 41 A25 -0.00039 0.00034 0.00000 0.49073 42 A26 -0.02008 -0.03561 0.00000 0.49073 43 A27 0.07325 -0.03496 0.000001000.00000 44 A28 0.07325 -0.03496 0.000001000.00000 45 A29 -0.00039 0.00034 0.000001000.00000 46 A30 -0.02008 -0.03561 0.000001000.00000 47 D1 -0.00520 0.03112 0.000001000.00000 48 D2 -0.00786 0.12992 0.000001000.00000 49 D3 0.05076 -0.04725 0.000001000.00000 50 D4 0.04811 0.05155 0.000001000.00000 51 D5 -0.00962 -0.16590 0.000001000.00000 52 D6 0.07706 -0.08960 0.000001000.00000 53 D7 0.08788 -0.16714 0.000001000.00000 54 D8 -0.01232 -0.06728 0.000001000.00000 55 D9 0.07436 0.00901 0.000001000.00000 56 D10 0.08518 -0.06852 0.000001000.00000 57 D11 0.03641 0.00166 0.000001000.00000 58 D12 0.08328 -0.09869 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04687 -0.10035 0.000001000.00000 62 D16 -0.03641 -0.00166 0.000001000.00000 63 D17 -0.04687 0.10035 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.08328 0.09869 0.000001000.00000 66 D20 -0.08518 0.06852 0.000001000.00000 67 D21 -0.08788 0.16714 0.000001000.00000 68 D22 0.01232 0.06728 0.000001000.00000 69 D23 0.00962 0.16590 0.000001000.00000 70 D24 -0.07436 -0.00901 0.000001000.00000 71 D25 -0.07706 0.08960 0.000001000.00000 72 D26 0.00786 -0.12992 0.000001000.00000 73 D27 -0.04811 -0.05155 0.000001000.00000 74 D28 0.00520 -0.03112 0.000001000.00000 75 D29 -0.05076 0.04725 0.000001000.00000 76 D30 0.08261 -0.00374 0.000001000.00000 77 D31 0.07996 0.09507 0.000001000.00000 78 D32 -0.04543 0.01402 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05183 0.00511 0.000001000.00000 81 D35 -0.09725 0.00891 0.000001000.00000 82 D36 -0.05183 -0.00511 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04543 -0.01402 0.000001000.00000 86 D40 0.09725 -0.00891 0.000001000.00000 87 D41 -0.07996 -0.09507 0.000001000.00000 88 D42 -0.08261 0.00374 0.000001000.00000 RFO step: Lambda0=3.381520136D-02 Lambda=-1.72165945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03569373 RMS(Int)= 0.00356074 Iteration 2 RMS(Cart)= 0.00531086 RMS(Int)= 0.00056786 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00056785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056785 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03550 -0.00495 0.00000 -0.00368 -0.00368 2.03182 R2 2.03850 -0.00349 0.00000 -0.00485 -0.00485 2.03366 R3 2.59321 0.01014 0.00000 0.00652 0.00612 2.59933 R4 2.04220 -0.00385 0.00000 -0.00240 -0.00240 2.03980 R5 2.63159 -0.00700 0.00000 -0.00929 -0.00974 2.62185 R6 2.03853 -0.00529 0.00000 -0.00365 -0.00365 2.03488 R7 2.04065 -0.00426 0.00000 -0.00623 -0.00623 2.03443 R8 6.30705 -0.00544 0.00000 0.14535 0.14549 6.45254 R9 2.03853 -0.00529 0.00000 -0.00365 -0.00365 2.03488 R10 2.04065 -0.00426 0.00000 -0.00623 -0.00623 2.03443 R11 2.63159 -0.00700 0.00000 -0.00929 -0.00974 2.62185 R12 2.04220 -0.00385 0.00000 -0.00240 -0.00240 2.03980 R13 2.59321 0.01014 0.00000 0.00652 0.00612 2.59933 R14 2.03550 -0.00495 0.00000 -0.00368 -0.00368 2.03182 R15 2.03850 -0.00349 0.00000 -0.00485 -0.00485 2.03366 R16 8.10951 -0.03245 0.00000 0.23386 0.23428 8.34379 A1 2.01954 0.00321 0.00000 0.01570 0.01489 2.03442 A2 2.18839 -0.00615 0.00000 -0.02003 -0.02031 2.16808 A3 2.05368 0.00347 0.00000 0.01438 0.01444 2.06811 A4 2.04061 -0.00479 0.00000 -0.00958 -0.00967 2.03094 A5 2.20454 0.00946 0.00000 0.01518 0.01471 2.21925 A6 2.03798 -0.00470 0.00000 -0.00522 -0.00531 2.03267 A7 2.17282 -0.00640 0.00000 -0.01653 -0.01713 2.15568 A8 2.06300 0.00455 0.00000 0.02898 0.02977 2.09277 A9 1.06349 -0.00512 0.00000 0.00920 0.00927 1.07276 A10 1.97974 0.00393 0.00000 0.01422 0.01172 1.99146 A11 1.69023 -0.00471 0.00000 -0.03133 -0.03216 1.65807 A12 2.32435 0.00154 0.00000 -0.04339 -0.04381 2.28054 A13 1.69023 -0.00471 0.00000 -0.03133 -0.03216 1.65807 A14 2.32435 0.00154 0.00000 -0.04339 -0.04381 2.28054 A15 1.06349 -0.00512 0.00000 0.00920 0.00927 1.07276 A16 1.97974 0.00393 0.00000 0.01422 0.01172 1.99146 A17 2.17282 -0.00640 0.00000 -0.01653 -0.01713 2.15568 A18 2.06300 0.00455 0.00000 0.02898 0.02977 2.09277 A19 2.03798 -0.00470 0.00000 -0.00522 -0.00531 2.03267 A20 2.20454 0.00946 0.00000 0.01518 0.01471 2.21925 A21 2.04061 -0.00479 0.00000 -0.00958 -0.00967 2.03094 A22 2.18839 -0.00615 0.00000 -0.02003 -0.02031 2.16808 A23 2.05368 0.00347 0.00000 0.01438 0.01444 2.06811 A24 2.01954 0.00321 0.00000 0.01570 0.01489 2.03442 A25 1.71349 -0.00258 0.00000 -0.01072 -0.01108 1.70241 A26 2.37372 -0.00197 0.00000 -0.03006 -0.02995 2.34377 A27 0.81919 -0.00145 0.00000 -0.00952 -0.00956 0.80963 A28 0.81919 -0.00145 0.00000 -0.00952 -0.00956 0.80963 A29 1.71349 -0.00258 0.00000 -0.01072 -0.01108 1.70241 A30 2.37372 -0.00197 0.00000 -0.03006 -0.02995 2.34377 D1 -3.12098 0.00023 0.00000 0.00486 0.00505 -3.11592 D2 0.00882 -0.00242 0.00000 0.04557 0.04553 0.05435 D3 0.25259 -0.00317 0.00000 -0.05080 -0.05106 0.20152 D4 -2.90080 -0.00582 0.00000 -0.01009 -0.01058 -2.91139 D5 -0.00242 0.00234 0.00000 -0.07427 -0.07457 -0.07698 D6 2.72609 0.00946 0.00000 0.00753 0.00806 2.73415 D7 -1.35497 0.00860 0.00000 -0.04957 -0.04935 -1.40432 D8 3.12739 -0.00032 0.00000 -0.03364 -0.03408 3.09332 D9 -0.42729 0.00681 0.00000 0.04816 0.04855 -0.37874 D10 1.77484 0.00595 0.00000 -0.00894 -0.00886 1.76598 D11 -0.94486 -0.00338 0.00000 -0.00294 -0.00319 -0.94805 D12 1.34912 -0.00161 0.00000 -0.06431 -0.06323 1.28588 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.84761 0.00177 0.00000 -0.06138 -0.06005 -0.90766 D16 0.94486 0.00338 0.00000 0.00294 0.00319 0.94805 D17 0.84761 -0.00177 0.00000 0.06138 0.06005 0.90766 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.34912 0.00161 0.00000 0.06431 0.06323 -1.28588 D20 -1.77484 -0.00595 0.00000 0.00894 0.00886 -1.76598 D21 1.35497 -0.00860 0.00000 0.04957 0.04935 1.40432 D22 -3.12739 0.00032 0.00000 0.03364 0.03408 -3.09332 D23 0.00242 -0.00234 0.00000 0.07427 0.07457 0.07698 D24 0.42729 -0.00681 0.00000 -0.04816 -0.04855 0.37874 D25 -2.72609 -0.00946 0.00000 -0.00753 -0.00806 -2.73415 D26 -0.00882 0.00242 0.00000 -0.04557 -0.04553 -0.05435 D27 2.90080 0.00582 0.00000 0.01009 0.01058 2.91139 D28 3.12098 -0.00023 0.00000 -0.00486 -0.00505 3.11592 D29 -0.25259 0.00317 0.00000 0.05080 0.05106 -0.20152 D30 -1.98923 0.00213 0.00000 0.00088 0.00098 -1.98825 D31 1.14056 -0.00053 0.00000 0.04160 0.04146 1.18202 D32 -0.84132 -0.00546 0.00000 -0.01210 -0.01208 -0.85340 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.67649 0.00098 0.00000 0.03247 0.03208 0.70857 D35 1.62378 -0.00645 0.00000 -0.04457 -0.04416 1.57962 D36 -0.67649 -0.00098 0.00000 -0.03247 -0.03208 -0.70857 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.84132 0.00546 0.00000 0.01210 0.01208 0.85340 D40 -1.62378 0.00645 0.00000 0.04457 0.04416 -1.57962 D41 -1.14056 0.00053 0.00000 -0.04160 -0.04146 -1.18202 D42 1.98923 -0.00213 0.00000 -0.00088 -0.00098 1.98825 Item Value Threshold Converged? Maximum Force 0.032447 0.000450 NO RMS Force 0.005880 0.000300 NO Maximum Displacement 0.107334 0.001800 NO RMS Displacement 0.040115 0.001200 NO Predicted change in Energy= 6.368439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896069 0.963605 -2.264828 2 1 0 1.691807 1.923603 -2.703824 3 1 0 2.516497 0.295293 -2.836280 4 6 0 1.268206 0.477153 -1.141811 5 1 0 1.589254 -0.493547 -0.795684 6 6 0 0.246760 1.082704 -0.424250 7 1 0 -0.130945 2.067063 -0.643108 8 1 0 -0.411322 0.484065 0.182022 9 6 0 3.456512 2.110521 0.123612 10 1 0 3.834217 1.126161 0.342470 11 1 0 4.114594 2.709160 -0.482661 12 6 0 2.435066 2.716072 0.841173 13 1 0 2.114018 3.686771 0.495045 14 6 0 1.807203 2.229620 1.964190 15 1 0 2.011465 1.269622 2.403186 16 1 0 1.186775 2.897932 2.535642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075192 0.000000 3 H 1.076164 1.830041 0.000000 4 C 1.375505 2.170608 2.112470 0.000000 5 H 2.091844 3.081254 2.376148 1.079413 0.000000 6 C 2.474294 2.826965 3.404352 1.387421 2.103525 7 H 2.820706 2.754915 3.867573 2.175809 3.088541 8 H 3.397218 3.850134 4.209265 2.138550 2.431859 9 C 3.074906 3.338191 3.597172 3.009630 3.333606 10 H 3.252821 3.808640 3.539940 3.034587 2.993110 11 H 3.338404 3.379433 3.730978 3.676719 4.090557 12 C 3.606785 3.707755 4.403460 3.210382 3.700858 13 H 3.883303 3.676927 4.770937 3.700858 4.406406 14 C 4.415346 4.679457 5.223909 3.606785 3.883303 15 H 4.679457 5.158626 5.353165 3.707755 3.676927 16 H 5.223909 5.353165 6.115508 4.403460 4.770937 6 7 8 9 10 6 C 0.000000 7 H 1.076812 0.000000 8 H 1.076572 1.807024 0.000000 9 C 3.414539 3.668733 4.196298 0.000000 10 H 3.668733 4.192752 4.296817 1.076812 0.000000 11 H 4.196298 4.296817 5.086922 1.076572 1.807024 12 C 3.009630 3.034587 3.676719 1.387421 2.175809 13 H 3.333606 2.993110 4.090557 2.103525 3.088541 14 C 3.074906 3.252821 3.338404 2.474294 2.820706 15 H 3.338191 3.808640 3.379433 2.826965 2.754915 16 H 3.597172 3.539940 3.730978 3.404352 3.867573 11 12 13 14 15 11 H 0.000000 12 C 2.138550 0.000000 13 H 2.431859 1.079413 0.000000 14 C 3.397218 1.375505 2.091844 0.000000 15 H 3.850134 2.170608 3.081254 1.075192 0.000000 16 H 4.209265 2.112470 2.376148 1.076164 1.830041 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044433 -0.633008 -2.114509 2 1 0 -0.159829 0.326990 -2.553505 3 1 0 0.664861 -1.301320 -2.685961 4 6 0 -0.583430 -1.119460 -0.991492 5 1 0 -0.262382 -2.090159 -0.645364 6 6 0 -1.604876 -0.513909 -0.273931 7 1 0 -1.982581 0.470451 -0.492789 8 1 0 -2.262958 -1.112548 0.332341 9 6 0 1.604876 0.513909 0.273931 10 1 0 1.982581 -0.470451 0.492789 11 1 0 2.262958 1.112548 -0.332341 12 6 0 0.583430 1.119460 0.991492 13 1 0 0.262382 2.090159 0.645364 14 6 0 -0.044433 0.633008 2.114509 15 1 0 0.159829 -0.326990 2.553505 16 1 0 -0.664861 1.301320 2.685961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8095824 2.2455792 1.7115574 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3559288659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.524729021 A.U. after 10 cycles Convg = 0.6438D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013626286 0.006520283 0.024785030 2 1 -0.004442844 -0.003044353 0.003131586 3 1 0.004971404 0.005668846 0.003456289 4 6 -0.018572491 0.003309383 0.000578233 5 1 -0.005011978 -0.000659864 -0.004453639 6 6 -0.000661553 -0.001631519 0.008197477 7 1 0.004375943 -0.003291583 -0.005001168 8 1 0.007360289 0.001326833 0.004061176 9 6 0.000661553 0.001631519 -0.008197477 10 1 -0.004375943 0.003291583 0.005001168 11 1 -0.007360289 -0.001326833 -0.004061176 12 6 0.018572491 -0.003309383 -0.000578233 13 1 0.005011978 0.000659864 0.004453639 14 6 -0.013626286 -0.006520283 -0.024785030 15 1 0.004442844 0.003044353 -0.003131586 16 1 -0.004971404 -0.005668846 -0.003456289 ------------------------------------------------------------------- Cartesian Forces: Max 0.024785030 RMS 0.008034905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031024620 RMS 0.004847539 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00219 0.00473 0.01121 0.02093 0.02122 Eigenvalues --- 0.02297 0.02325 0.02352 0.02868 0.03079 Eigenvalues --- 0.03130 0.03130 0.03855 0.04041 0.06162 Eigenvalues --- 0.06825 0.08659 0.09575 0.09996 0.11054 Eigenvalues --- 0.11674 0.12181 0.13716 0.14043 0.15993 Eigenvalues --- 0.16001 0.17175 0.21866 0.34356 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34741 0.44036 0.46835 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R16 R8 D7 D21 D5 1 0.81663 0.29577 -0.16001 0.16001 -0.15435 D23 D26 D2 A12 A14 1 0.15435 -0.11015 0.11015 -0.09774 -0.09774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00068 0.00318 -0.03311 -0.00219 2 R2 -0.00007 -0.00348 0.00000 0.00473 3 R3 0.03727 -0.00187 0.00000 0.01121 4 R4 -0.00144 0.00364 0.00000 0.02093 5 R5 -0.03752 -0.00736 0.01079 0.02122 6 R6 -0.00330 0.00335 -0.01001 0.02297 7 R7 -0.00383 -0.00452 0.00441 0.02325 8 R8 0.65488 0.29577 0.00000 0.02352 9 R9 -0.00330 0.00335 -0.00688 0.02868 10 R10 -0.00383 -0.00452 0.00000 0.03079 11 R11 -0.03752 -0.00736 0.00000 0.03130 12 R12 -0.00144 0.00364 -0.00376 0.03130 13 R13 0.03727 -0.00187 0.00486 0.03855 14 R14 -0.00068 0.00318 0.00000 0.04041 15 R15 -0.00007 -0.00348 0.00000 0.06162 16 R16 -0.62194 0.81663 -0.01038 0.06825 17 A1 -0.00960 0.02494 -0.00669 0.08659 18 A2 0.00038 -0.00653 0.00000 0.09575 19 A3 0.00186 -0.00769 0.00000 0.09996 20 A4 -0.01491 -0.00177 -0.00636 0.11054 21 A5 0.01933 -0.00657 0.00000 0.11674 22 A6 -0.00442 0.00633 -0.00567 0.12181 23 A7 0.00224 -0.00639 -0.00976 0.13716 24 A8 0.00680 0.01099 0.00000 0.14043 25 A9 -0.10347 0.06034 0.00000 0.15993 26 A10 0.01527 0.01952 -0.00035 0.16001 27 A11 -0.00868 -0.03446 0.00000 0.17175 28 A12 0.03518 -0.09774 0.01070 0.21866 29 A13 -0.00868 -0.03446 -0.00717 0.34356 30 A14 0.03518 -0.09774 0.00022 0.34437 31 A15 -0.10347 0.06034 0.00000 0.34437 32 A16 0.01527 0.01952 0.00000 0.34437 33 A17 0.00224 -0.00639 0.00000 0.34441 34 A18 0.00680 0.01099 0.00000 0.34441 35 A19 -0.00442 0.00633 0.00018 0.34441 36 A20 0.01933 -0.00657 -0.00198 0.34519 37 A21 -0.01491 -0.00177 0.00000 0.34598 38 A22 0.00038 -0.00653 -0.00547 0.34741 39 A23 0.00186 -0.00769 0.00159 0.44036 40 A24 -0.00960 0.02494 0.01130 0.46835 41 A25 -0.00085 0.00398 0.00000 0.49073 42 A26 -0.02433 -0.04546 0.00000 0.49073 43 A27 0.07476 -0.03051 0.000001000.00000 44 A28 0.07476 -0.03051 0.000001000.00000 45 A29 -0.00085 0.00398 0.000001000.00000 46 A30 -0.02433 -0.04546 0.000001000.00000 47 D1 -0.00414 0.02263 0.000001000.00000 48 D2 -0.00420 0.11015 0.000001000.00000 49 D3 0.04789 -0.05425 0.000001000.00000 50 D4 0.04783 0.03327 0.000001000.00000 51 D5 -0.01374 -0.15435 0.000001000.00000 52 D6 0.07927 -0.06116 0.000001000.00000 53 D7 0.08462 -0.16001 0.000001000.00000 54 D8 -0.01366 -0.06663 0.000001000.00000 55 D9 0.07935 0.02655 0.000001000.00000 56 D10 0.08471 -0.07229 0.000001000.00000 57 D11 0.03715 -0.00365 0.000001000.00000 58 D12 0.07801 -0.09008 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04086 -0.08644 0.000001000.00000 62 D16 -0.03715 0.00365 0.000001000.00000 63 D17 -0.04086 0.08644 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.07801 0.09008 0.000001000.00000 66 D20 -0.08471 0.07229 0.000001000.00000 67 D21 -0.08462 0.16001 0.000001000.00000 68 D22 0.01366 0.06663 0.000001000.00000 69 D23 0.01374 0.15435 0.000001000.00000 70 D24 -0.07935 -0.02655 0.000001000.00000 71 D25 -0.07927 0.06116 0.000001000.00000 72 D26 0.00420 -0.11015 0.000001000.00000 73 D27 -0.04783 -0.03327 0.000001000.00000 74 D28 0.00414 -0.02263 0.000001000.00000 75 D29 -0.04789 0.05425 0.000001000.00000 76 D30 0.08386 0.00214 0.000001000.00000 77 D31 0.08380 0.08966 0.000001000.00000 78 D32 -0.04745 0.00545 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05265 0.00610 0.000001000.00000 81 D35 -0.10010 -0.00064 0.000001000.00000 82 D36 -0.05265 -0.00610 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04745 -0.00545 0.000001000.00000 86 D40 0.10010 0.00064 0.000001000.00000 87 D41 -0.08380 -0.08966 0.000001000.00000 88 D42 -0.08386 -0.00214 0.000001000.00000 RFO step: Lambda0=3.203292659D-02 Lambda=-1.26951671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03915154 RMS(Int)= 0.00298288 Iteration 2 RMS(Cart)= 0.00432439 RMS(Int)= 0.00057432 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00057431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057431 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 -0.00315 0.00000 -0.00153 -0.00153 2.03029 R2 2.03366 -0.00249 0.00000 -0.00421 -0.00421 2.02945 R3 2.59933 0.00669 0.00000 0.00386 0.00337 2.60270 R4 2.03980 -0.00233 0.00000 -0.00031 -0.00031 2.03949 R5 2.62185 -0.00451 0.00000 -0.00671 -0.00728 2.61457 R6 2.03488 -0.00353 0.00000 -0.00195 -0.00195 2.03293 R7 2.03443 -0.00295 0.00000 -0.00511 -0.00511 2.02932 R8 6.45254 -0.00541 0.00000 0.15722 0.15750 6.61004 R9 2.03488 -0.00353 0.00000 -0.00195 -0.00195 2.03293 R10 2.03443 -0.00295 0.00000 -0.00511 -0.00511 2.02932 R11 2.62185 -0.00451 0.00000 -0.00671 -0.00728 2.61457 R12 2.03980 -0.00233 0.00000 -0.00031 -0.00031 2.03949 R13 2.59933 0.00669 0.00000 0.00386 0.00337 2.60270 R14 2.03182 -0.00315 0.00000 -0.00153 -0.00153 2.03029 R15 2.03366 -0.00249 0.00000 -0.00421 -0.00421 2.02945 R16 8.34379 -0.03102 0.00000 0.22797 0.22839 8.57219 A1 2.03442 0.00218 0.00000 0.01266 0.01185 2.04627 A2 2.16808 -0.00403 0.00000 -0.01633 -0.01660 2.15148 A3 2.06811 0.00207 0.00000 0.01026 0.01058 2.07869 A4 2.03094 -0.00275 0.00000 -0.00495 -0.00494 2.02599 A5 2.21925 0.00568 0.00000 0.00607 0.00569 2.22493 A6 2.03267 -0.00286 0.00000 -0.00184 -0.00183 2.03084 A7 2.15568 -0.00446 0.00000 -0.01335 -0.01391 2.14178 A8 2.09277 0.00240 0.00000 0.01844 0.01914 2.11191 A9 1.07276 -0.00383 0.00000 0.01253 0.01236 1.08512 A10 1.99146 0.00329 0.00000 0.01600 0.01354 2.00499 A11 1.65807 -0.00305 0.00000 -0.02588 -0.02651 1.63156 A12 2.28054 0.00073 0.00000 -0.05405 -0.05422 2.22632 A13 1.65807 -0.00305 0.00000 -0.02588 -0.02651 1.63156 A14 2.28054 0.00073 0.00000 -0.05405 -0.05422 2.22632 A15 1.07276 -0.00383 0.00000 0.01253 0.01236 1.08512 A16 1.99146 0.00329 0.00000 0.01600 0.01354 2.00499 A17 2.15568 -0.00446 0.00000 -0.01335 -0.01391 2.14178 A18 2.09277 0.00240 0.00000 0.01844 0.01914 2.11191 A19 2.03267 -0.00286 0.00000 -0.00184 -0.00183 2.03084 A20 2.21925 0.00568 0.00000 0.00607 0.00569 2.22493 A21 2.03094 -0.00275 0.00000 -0.00495 -0.00494 2.02599 A22 2.16808 -0.00403 0.00000 -0.01633 -0.01660 2.15148 A23 2.06811 0.00207 0.00000 0.01026 0.01058 2.07869 A24 2.03442 0.00218 0.00000 0.01266 0.01185 2.04627 A25 1.70241 -0.00184 0.00000 -0.00560 -0.00583 1.69658 A26 2.34377 -0.00167 0.00000 -0.03397 -0.03382 2.30994 A27 0.80963 0.00001 0.00000 -0.00371 -0.00395 0.80567 A28 0.80963 0.00001 0.00000 -0.00371 -0.00395 0.80567 A29 1.70241 -0.00184 0.00000 -0.00560 -0.00583 1.69658 A30 2.34377 -0.00167 0.00000 -0.03397 -0.03382 2.30994 D1 -3.11592 -0.00047 0.00000 -0.00339 -0.00310 -3.11902 D2 0.05435 -0.00333 0.00000 0.02794 0.02795 0.08230 D3 0.20152 -0.00219 0.00000 -0.05053 -0.05085 0.15067 D4 -2.91139 -0.00506 0.00000 -0.01921 -0.01980 -2.93119 D5 -0.07698 0.00325 0.00000 -0.05942 -0.05970 -0.13669 D6 2.73415 0.00849 0.00000 0.02194 0.02253 2.75668 D7 -1.40432 0.00742 0.00000 -0.04308 -0.04278 -1.44710 D8 3.09332 0.00038 0.00000 -0.02803 -0.02854 3.06478 D9 -0.37874 0.00562 0.00000 0.05334 0.05369 -0.32504 D10 1.76598 0.00455 0.00000 -0.01168 -0.01161 1.75437 D11 -0.94805 -0.00230 0.00000 -0.00350 -0.00384 -0.95189 D12 1.28588 -0.00021 0.00000 -0.05123 -0.05016 1.23572 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.90766 0.00209 0.00000 -0.04773 -0.04632 -0.95398 D16 0.94805 0.00230 0.00000 0.00350 0.00384 0.95189 D17 0.90766 -0.00209 0.00000 0.04773 0.04632 0.95398 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.28588 0.00021 0.00000 0.05123 0.05016 -1.23572 D20 -1.76598 -0.00455 0.00000 0.01168 0.01161 -1.75437 D21 1.40432 -0.00742 0.00000 0.04308 0.04278 1.44710 D22 -3.09332 -0.00038 0.00000 0.02803 0.02854 -3.06478 D23 0.07698 -0.00325 0.00000 0.05942 0.05970 0.13669 D24 0.37874 -0.00562 0.00000 -0.05334 -0.05369 0.32504 D25 -2.73415 -0.00849 0.00000 -0.02194 -0.02253 -2.75668 D26 -0.05435 0.00333 0.00000 -0.02794 -0.02795 -0.08230 D27 2.91139 0.00506 0.00000 0.01921 0.01980 2.93119 D28 3.11592 0.00047 0.00000 0.00339 0.00310 3.11902 D29 -0.20152 0.00219 0.00000 0.05053 0.05085 -0.15067 D30 -1.98825 0.00174 0.00000 0.00438 0.00433 -1.98393 D31 1.18202 -0.00113 0.00000 0.03570 0.03538 1.21740 D32 -0.85340 -0.00407 0.00000 -0.01610 -0.01611 -0.86951 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.70857 0.00107 0.00000 0.03031 0.02977 0.73834 D35 1.57962 -0.00513 0.00000 -0.04641 -0.04587 1.53375 D36 -0.70857 -0.00107 0.00000 -0.03031 -0.02977 -0.73834 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 0.85340 0.00407 0.00000 0.01610 0.01611 0.86951 D40 -1.57962 0.00513 0.00000 0.04641 0.04587 -1.53375 D41 -1.18202 0.00113 0.00000 -0.03570 -0.03538 -1.21740 D42 1.98825 -0.00174 0.00000 -0.00438 -0.00433 1.98393 Item Value Threshold Converged? Maximum Force 0.031025 0.000450 NO RMS Force 0.004848 0.000300 NO Maximum Displacement 0.103725 0.001800 NO RMS Displacement 0.042679 0.001200 NO Predicted change in Energy= 6.872369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865777 0.934942 -2.319717 2 1 0 1.647956 1.893068 -2.754280 3 1 0 2.513532 0.280352 -2.872229 4 6 0 1.248480 0.463148 -1.182491 5 1 0 1.571455 -0.506119 -0.834651 6 6 0 0.219483 1.058324 -0.474539 7 1 0 -0.135392 2.051055 -0.688663 8 1 0 -0.418260 0.479065 0.166505 9 6 0 3.483789 2.134900 0.173901 10 1 0 3.838664 1.142170 0.388024 11 1 0 4.121532 2.714160 -0.467143 12 6 0 2.454792 2.730077 0.881852 13 1 0 2.131817 3.699343 0.534012 14 6 0 1.837495 2.258283 2.019078 15 1 0 2.055316 1.300157 2.453641 16 1 0 1.189740 2.912872 2.571590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074382 0.000000 3 H 1.073938 1.834117 0.000000 4 C 1.377290 2.162122 2.118723 0.000000 5 H 2.090144 3.073585 2.378607 1.079251 0.000000 6 C 2.475921 2.816833 3.408345 1.383569 2.098807 7 H 2.812601 2.733508 3.862661 2.163427 3.077950 8 H 3.406750 3.847029 4.227149 2.144310 2.435542 9 C 3.205619 3.464535 3.695897 3.103411 3.413089 10 H 3.356648 3.903476 3.623252 3.104295 3.058108 11 H 3.418490 3.467530 3.780677 3.719302 4.124094 12 C 3.717458 3.817463 4.483049 3.294794 3.768239 13 H 3.982017 3.782805 4.841248 3.768239 4.457932 14 C 4.536207 4.791060 5.319222 3.717458 3.982017 15 H 4.791060 5.257368 5.441953 3.817463 3.782805 16 H 5.319222 5.441953 6.190133 4.483049 4.841248 6 7 8 9 10 6 C 0.000000 7 H 1.075778 0.000000 8 H 1.073869 1.811761 0.000000 9 C 3.497883 3.721494 4.238848 0.000000 10 H 3.721494 4.216450 4.313952 1.075778 0.000000 11 H 4.238848 4.313952 5.099693 1.073869 1.811761 12 C 3.103411 3.104295 3.719302 1.383569 2.163427 13 H 3.413089 3.058108 4.124094 2.098807 3.077950 14 C 3.205619 3.356648 3.418490 2.475921 2.812601 15 H 3.464535 3.903476 3.467530 2.816833 2.733508 16 H 3.695897 3.623252 3.780677 3.408345 3.862661 11 12 13 14 15 11 H 0.000000 12 C 2.144310 0.000000 13 H 2.435542 1.079251 0.000000 14 C 3.406750 1.377290 2.090144 0.000000 15 H 3.847029 2.162122 3.073585 1.074382 0.000000 16 H 4.227149 2.118723 2.378607 1.073938 1.834117 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014141 -0.661671 -2.169397 2 1 0 -0.203680 0.296455 -2.603960 3 1 0 0.661896 -1.316260 -2.721909 4 6 0 -0.603156 -1.133464 -1.032172 5 1 0 -0.280181 -2.102731 -0.684332 6 6 0 -1.632153 -0.538288 -0.324220 7 1 0 -1.987028 0.454442 -0.538344 8 1 0 -2.269896 -1.117547 0.316824 9 6 0 1.632153 0.538288 0.324220 10 1 0 1.987028 -0.454442 0.538344 11 1 0 2.269896 1.117547 -0.316824 12 6 0 0.603156 1.133464 1.032172 13 1 0 0.280181 2.102731 0.684332 14 6 0 -0.014141 0.661671 2.169397 15 1 0 0.203680 -0.296455 2.603960 16 1 0 -0.661896 1.316260 2.721909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8077922 2.1095591 1.6304448 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.2230777001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.517928323 A.U. after 11 cycles Convg = 0.2669D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.012106128 0.009261620 0.027858181 2 1 -0.003554956 -0.002760364 0.001259962 3 1 0.003928820 0.004427851 0.002180251 4 6 -0.015853048 -0.002602785 -0.002029991 5 1 -0.004154494 -0.000629665 -0.003640593 6 6 0.001901322 0.003724040 0.008384401 7 1 0.001917042 -0.003090655 -0.004688976 8 1 0.006249734 0.000044408 0.003356788 9 6 -0.001901322 -0.003724040 -0.008384401 10 1 -0.001917042 0.003090655 0.004688976 11 1 -0.006249734 -0.000044408 -0.003356788 12 6 0.015853048 0.002602785 0.002029991 13 1 0.004154494 0.000629665 0.003640593 14 6 -0.012106128 -0.009261620 -0.027858181 15 1 0.003554956 0.002760364 -0.001259962 16 1 -0.003928820 -0.004427851 -0.002180251 ------------------------------------------------------------------- Cartesian Forces: Max 0.027858181 RMS 0.008001310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029268665 RMS 0.004200681 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 DSYEVD returned Info= 266 IAlg= 4 N= 88 NDim= 88 NE2= 379463 trying DSYEV. Eigenvalues --- -0.00278 0.00462 0.01156 0.02119 0.02209 Eigenvalues --- 0.02286 0.02335 0.02353 0.02876 0.03187 Eigenvalues --- 0.03314 0.03317 0.03926 0.04256 0.06028 Eigenvalues --- 0.06828 0.08613 0.09390 0.09910 0.11085 Eigenvalues --- 0.11704 0.12145 0.13754 0.14054 0.15972 Eigenvalues --- 0.15982 0.17184 0.21788 0.34358 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34736 0.44418 0.46906 Eigenvalues --- 0.49073 0.490731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R16 R8 D7 D21 D5 1 0.81787 0.35396 -0.14380 0.14380 -0.12932 D23 A12 A14 D2 D26 1 0.12932 -0.11912 -0.11912 0.08632 -0.08632 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7980 Tangent TS vect // Eig F Eigenval 1 R1 -0.00082 -0.00159 0.01474 0.02119 2 R2 -0.00037 0.00192 0.00000 0.00462 3 R3 0.03736 0.00447 0.00000 0.01156 4 R4 -0.00149 -0.00188 -0.03090 -0.00278 5 R5 -0.03766 0.00548 0.00000 0.02209 6 R6 -0.00347 -0.00309 -0.00370 0.02286 7 R7 -0.00420 0.00150 -0.00075 0.02335 8 R8 0.66523 0.64455 0.00000 0.02353 9 R9 -0.00347 -0.00309 -0.00620 0.02876 10 R10 -0.00420 0.00150 0.00000 0.03187 11 R11 -0.03766 0.00548 0.00000 0.03314 12 R12 -0.00149 -0.00188 -0.00194 0.03317 13 R13 0.03736 0.00447 0.00564 0.03926 14 R14 -0.00082 -0.00159 0.00000 0.04256 15 R15 -0.00037 0.00192 0.00000 0.06028 16 R16 -0.60776 -0.31067 -0.00682 0.06828 17 A1 -0.00969 -0.05714 -0.00635 0.08613 18 A2 -0.00048 0.00383 0.00000 0.09390 19 A3 0.00511 0.06738 0.00000 0.09910 20 A4 -0.01617 -0.00564 -0.00504 0.11085 21 A5 0.02008 0.01217 0.00000 0.11704 22 A6 -0.00399 -0.00712 -0.00352 0.12145 23 A7 -0.00057 0.02055 -0.00544 0.13754 24 A8 0.00306 0.01459 0.00000 0.14054 25 A9 -0.10532 -0.05947 0.00000 0.15972 26 A10 0.01690 -0.00372 -0.00013 0.15982 27 A11 -0.01047 -0.00731 0.00000 0.17184 28 A12 0.03533 -0.04667 0.00650 0.21788 29 A13 -0.01047 -0.00731 -0.00446 0.34358 30 A14 0.03533 -0.04667 0.00014 0.34437 31 A15 -0.10532 -0.05947 0.00000 0.34437 32 A16 0.01690 -0.00372 0.00000 0.34437 33 A17 -0.00057 0.02055 0.00000 0.34441 34 A18 0.00306 0.01459 0.00000 0.34441 35 A19 -0.00399 -0.00712 0.00016 0.34441 36 A20 0.02008 0.01217 -0.00145 0.34519 37 A21 -0.01617 -0.00564 0.00000 0.34598 38 A22 -0.00048 0.00383 -0.00418 0.34736 39 A23 0.00511 0.06738 0.00205 0.44418 40 A24 -0.00969 -0.05714 0.00725 0.46906 41 A25 -0.00081 -0.02632 0.00000 0.49073 42 A26 -0.02903 -0.08360 0.00000 0.49073 43 A27 0.07661 0.07588 0.000001000.00000 44 A28 0.07661 0.07588 0.000001000.00000 45 A29 -0.00081 -0.02632 0.000001000.00000 46 A30 -0.02903 -0.08360 0.000001000.00000 47 D1 -0.00358 0.00988 0.000001000.00000 48 D2 -0.00162 0.02262 0.000001000.00000 49 D3 0.04497 -0.11919 0.000001000.00000 50 D4 0.04693 -0.10645 0.000001000.00000 51 D5 -0.01703 -0.00903 0.000001000.00000 52 D6 0.08192 0.14699 0.000001000.00000 53 D7 0.08193 0.06376 0.000001000.00000 54 D8 -0.01471 0.00369 0.000001000.00000 55 D9 0.08424 0.15971 0.000001000.00000 56 D10 0.08425 0.07648 0.000001000.00000 57 D11 0.03740 0.04638 0.000001000.00000 58 D12 0.07273 0.00501 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03533 -0.04137 0.000001000.00000 62 D16 -0.03740 -0.04638 0.000001000.00000 63 D17 -0.03533 0.04137 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.07273 -0.00501 0.000001000.00000 66 D20 -0.08425 -0.07648 0.000001000.00000 67 D21 -0.08193 -0.06376 0.000001000.00000 68 D22 0.01471 -0.00369 0.000001000.00000 69 D23 0.01703 0.00903 0.000001000.00000 70 D24 -0.08424 -0.15971 0.000001000.00000 71 D25 -0.08192 -0.14699 0.000001000.00000 72 D26 0.00162 -0.02262 0.000001000.00000 73 D27 -0.04693 0.10645 0.000001000.00000 74 D28 0.00358 -0.00988 0.000001000.00000 75 D29 -0.04497 0.11919 0.000001000.00000 76 D30 0.08531 0.04573 0.000001000.00000 77 D31 0.08727 0.05847 0.000001000.00000 78 D32 -0.04925 -0.01284 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.05320 0.24170 0.000001000.00000 81 D35 -0.10245 -0.25454 0.000001000.00000 82 D36 -0.05320 -0.24170 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04925 0.01284 0.000001000.00000 86 D40 0.10245 0.25454 0.000001000.00000 87 D41 -0.08727 -0.05847 0.000001000.00000 88 D42 -0.08531 -0.04573 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03029 -0.00225 0.00000 0.00000 0.00000 2.03029 R2 2.02945 -0.00145 0.00000 0.00000 0.00000 2.02945 R3 2.60270 0.00475 0.00000 0.00000 0.00000 2.60270 R4 2.03949 -0.00185 0.00000 0.00000 0.00000 2.03949 R5 2.61457 -0.00239 0.00000 0.00000 0.00000 2.61457 R6 2.03293 -0.00255 0.00000 0.00000 0.00000 2.03293 R7 2.02932 -0.00173 0.00000 0.00000 0.00000 2.02932 R8 6.61004 -0.00531 0.00000 0.00000 0.00000 6.61004 R9 2.03293 -0.00255 0.00000 0.00000 0.00000 2.03293 R10 2.02932 -0.00173 0.00000 0.00000 0.00000 2.02932 R11 2.61457 -0.00239 0.00000 0.00000 0.00000 2.61457 R12 2.03949 -0.00185 0.00000 0.00000 0.00000 2.03949 R13 2.60270 0.00475 0.00000 0.00000 0.00000 2.60270 R14 2.03029 -0.00225 0.00000 0.00000 0.00000 2.03029 R15 2.02945 -0.00145 0.00000 0.00000 0.00000 2.02945 R16 8.57219 -0.02927 0.00000 0.00000 0.00000 8.57219 A1 2.04627 0.00115 0.00000 0.00000 0.00000 2.04627 A2 2.15148 -0.00245 0.00000 0.00000 0.00000 2.15148 A3 2.07869 0.00134 0.00000 0.00000 0.00000 2.07869 A4 2.02599 -0.00164 0.00000 0.00000 0.00000 2.02599 A5 2.22493 0.00371 0.00000 0.00000 0.00000 2.22493 A6 2.03084 -0.00192 0.00000 0.00000 0.00000 2.03084 A7 2.14178 -0.00285 0.00000 0.00000 0.00000 2.14178 A8 2.11191 0.00108 0.00000 0.00000 0.00000 2.11191 A9 1.08512 -0.00317 0.00000 0.00000 0.00000 1.08512 A10 2.00499 0.00240 0.00000 0.00000 0.00000 2.00499 A11 1.63156 -0.00155 0.00000 0.00000 0.00000 1.63156 A12 2.22632 0.00059 0.00000 0.00000 0.00000 2.22632 A13 1.63156 -0.00155 0.00000 0.00000 0.00000 1.63156 A14 2.22632 0.00059 0.00000 0.00000 0.00000 2.22632 A15 1.08512 -0.00317 0.00000 0.00000 0.00000 1.08512 A16 2.00499 0.00240 0.00000 0.00000 0.00000 2.00499 A17 2.14178 -0.00285 0.00000 0.00000 0.00000 2.14178 A18 2.11191 0.00108 0.00000 0.00000 0.00000 2.11191 A19 2.03084 -0.00192 0.00000 0.00000 0.00000 2.03084 A20 2.22493 0.00371 0.00000 0.00000 0.00000 2.22493 A21 2.02599 -0.00164 0.00000 0.00000 0.00000 2.02599 A22 2.15148 -0.00245 0.00000 0.00000 0.00000 2.15148 A23 2.07869 0.00134 0.00000 0.00000 0.00000 2.07869 A24 2.04627 0.00115 0.00000 0.00000 0.00000 2.04627 A25 1.69658 -0.00107 0.00000 0.00000 0.00000 1.69658 A26 2.30994 -0.00125 0.00000 0.00000 0.00000 2.30994 A27 0.80567 0.00071 0.00000 0.00000 0.00000 0.80567 A28 0.80567 0.00071 0.00000 0.00000 0.00000 0.80567 A29 1.69658 -0.00107 0.00000 0.00000 0.00000 1.69658 A30 2.30994 -0.00125 0.00000 0.00000 0.00000 2.30994 D1 -3.11902 -0.00073 0.00000 0.00000 0.00000 -3.11902 D2 0.08230 -0.00381 0.00000 0.00000 0.00000 0.08230 D3 0.15067 -0.00125 0.00000 0.00000 0.00000 0.15067 D4 -2.93119 -0.00433 0.00000 0.00000 0.00000 -2.93119 D5 -0.13669 0.00405 0.00000 0.00000 0.00000 -0.13669 D6 2.75668 0.00754 0.00000 0.00000 0.00000 2.75668 D7 -1.44710 0.00670 0.00000 0.00000 0.00000 -1.44710 D8 3.06478 0.00095 0.00000 0.00000 0.00000 3.06478 D9 -0.32504 0.00445 0.00000 0.00000 0.00000 -0.32504 D10 1.75437 0.00361 0.00000 0.00000 0.00000 1.75437 D11 -0.95189 -0.00144 0.00000 0.00000 0.00000 -0.95189 D12 1.23572 0.00077 0.00000 0.00000 0.00000 1.23572 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.95398 0.00221 0.00000 0.00000 0.00000 -0.95398 D16 0.95189 0.00144 0.00000 0.00000 0.00000 0.95189 D17 0.95398 -0.00221 0.00000 0.00000 0.00000 0.95398 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.23572 -0.00077 0.00000 0.00000 0.00000 -1.23572 D20 -1.75437 -0.00361 0.00000 0.00000 0.00000 -1.75437 D21 1.44710 -0.00670 0.00000 0.00000 0.00000 1.44710 D22 -3.06478 -0.00095 0.00000 0.00000 0.00000 -3.06478 D23 0.13669 -0.00405 0.00000 0.00000 0.00000 0.13669 D24 0.32504 -0.00445 0.00000 0.00000 0.00000 0.32504 D25 -2.75668 -0.00754 0.00000 0.00000 0.00000 -2.75668 D26 -0.08230 0.00381 0.00000 0.00000 0.00000 -0.08230 D27 2.93119 0.00433 0.00000 0.00000 0.00000 2.93119 D28 3.11902 0.00073 0.00000 0.00000 0.00000 3.11902 D29 -0.15067 0.00125 0.00000 0.00000 0.00000 -0.15067 D30 -1.98393 0.00150 0.00000 0.00000 0.00000 -1.98393 D31 1.21740 -0.00158 0.00000 0.00000 0.00000 1.21740 D32 -0.86951 -0.00297 0.00000 0.00000 0.00000 -0.86951 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.73834 0.00101 0.00000 0.00000 0.00000 0.73834 D35 1.53375 -0.00398 0.00000 0.00000 0.00000 1.53375 D36 -0.73834 -0.00101 0.00000 0.00000 0.00000 -0.73834 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.86951 0.00297 0.00000 0.00000 0.00000 0.86951 D40 -1.53375 0.00398 0.00000 0.00000 0.00000 -1.53375 D41 -1.21740 0.00158 0.00000 0.00000 0.00000 -1.21740 D42 1.98393 -0.00150 0.00000 0.00000 0.00000 1.98393 Item Value Threshold Converged? Maximum Force 0.029269 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 1.0885 1.098 -DE/DX = -0.0023 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = -0.0015 ! ! R3 R(1,4) 1.3773 1.3335 1.5042 -DE/DX = 0.0047 ! ! R4 R(4,5) 1.0793 1.0919 1.0919 -DE/DX = -0.0019 ! ! R5 R(4,6) 1.3836 1.5042 1.3335 -DE/DX = -0.0024 ! ! R6 R(6,7) 1.0758 1.098 1.0885 -DE/DX = -0.0026 ! ! R7 R(6,8) 1.0739 1.0997 1.0868 -DE/DX = -0.0017 ! ! R8 R(6,9) 3.4979 1.5481 6.0196 -DE/DX = -0.0053 ! ! R9 R(9,10) 1.0758 1.098 1.0885 -DE/DX = -0.0026 ! ! R10 R(9,11) 1.0739 1.0997 1.0868 -DE/DX = -0.0017 ! ! R11 R(9,12) 1.3836 1.5042 1.3335 -DE/DX = -0.0024 ! ! R12 R(12,13) 1.0793 1.0919 1.0919 -DE/DX = -0.0019 ! ! R13 R(12,14) 1.3773 1.3335 1.5042 -DE/DX = 0.0047 ! ! R14 R(14,15) 1.0744 1.0885 1.098 -DE/DX = -0.0023 ! ! R15 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = -0.0015 ! ! R16 R(1,14) 4.5362 6.0196 1.5481 -DE/DX = -0.0293 ! ! A1 A(2,1,3) 117.2427 116.4789 106.6558 -DE/DX = 0.0012 ! ! A2 A(2,1,4) 123.2706 121.6515 109.7346 -DE/DX = -0.0024 ! ! A3 A(3,1,4) 119.1003 121.869 109.7837 -DE/DX = 0.0013 ! ! A4 A(1,4,5) 116.0807 118.9809 115.7286 -DE/DX = -0.0016 ! ! A5 A(1,4,6) 127.4794 125.2858 125.2858 -DE/DX = 0.0037 ! ! A6 A(5,4,6) 116.3586 115.7286 118.9809 -DE/DX = -0.0019 ! ! A7 A(4,6,7) 122.7149 109.7346 121.6515 -DE/DX = -0.0029 ! ! A8 A(4,6,8) 121.0033 109.7837 121.869 -DE/DX = 0.0011 ! ! A9 A(4,6,9) 62.1728 112.6752 28.1506 -DE/DX = -0.0032 ! ! A10 A(7,6,8) 114.8777 106.6558 116.4789 -DE/DX = 0.0024 ! ! A11 A(7,6,9) 93.4816 109.611 96.0045 -DE/DX = -0.0015 ! ! A12 A(8,6,9) 127.5588 108.1905 145.4516 -DE/DX = 0.0006 ! ! A13 A(6,9,10) 93.4816 109.611 96.0045 -DE/DX = -0.0015 ! ! A14 A(6,9,11) 127.5588 108.1905 145.4516 -DE/DX = 0.0006 ! ! A15 A(6,9,12) 62.1728 112.6752 28.1506 -DE/DX = -0.0032 ! ! A16 A(10,9,11) 114.8777 106.6558 116.4789 -DE/DX = 0.0024 ! ! A17 A(10,9,12) 122.7149 109.7346 121.6515 -DE/DX = -0.0029 ! ! A18 A(11,9,12) 121.0033 109.7837 121.869 -DE/DX = 0.0011 ! ! A19 A(9,12,13) 116.3586 115.7286 118.9809 -DE/DX = -0.0019 ! ! A20 A(9,12,14) 127.4794 125.2858 125.2858 -DE/DX = 0.0037 ! ! A21 A(13,12,14) 116.0807 118.9809 115.7286 -DE/DX = -0.0016 ! ! A22 A(12,14,15) 123.2706 121.6515 109.7346 -DE/DX = -0.0024 ! ! A23 A(12,14,16) 119.1003 121.869 109.7837 -DE/DX = 0.0013 ! ! A24 A(15,14,16) 117.2427 116.4789 106.6558 -DE/DX = 0.0012 ! ! A25 A(2,1,14) 97.2067 96.0045 109.611 -DE/DX = -0.0011 ! ! A26 A(3,1,14) 132.3501 145.4516 108.1905 -DE/DX = -0.0013 ! ! A27 A(4,1,14) 46.1616 28.1506 112.6752 -DE/DX = 0.0007 ! ! A28 A(1,14,12) 46.1616 28.1506 112.6752 -DE/DX = 0.0007 ! ! A29 A(1,14,15) 97.2067 96.0045 109.611 -DE/DX = -0.0011 ! ! A30 A(1,14,16) 132.3501 145.4516 108.1905 -DE/DX = -0.0013 ! ! D1 D(2,1,4,5) -178.7068 -179.8958 176.954 -DE/DX = -0.0007 ! ! D2 D(2,1,4,6) 4.7155 -0.7187 -3.845 -DE/DX = -0.0038 ! ! D3 D(3,1,4,5) 8.633 0.387 60.0405 -DE/DX = -0.0013 ! ! D4 D(3,1,4,6) -167.9447 179.5641 -120.7585 -DE/DX = -0.0043 ! ! D5 D(1,4,6,7) -7.8315 3.845 0.7187 -DE/DX = 0.004 ! ! D6 D(1,4,6,8) 157.9459 120.7585 -179.5641 -DE/DX = 0.0075 ! ! D7 D(1,4,6,9) -82.9127 -118.5887 -26.2087 -DE/DX = 0.0067 ! ! D8 D(5,4,6,7) 175.599 -176.954 179.8958 -DE/DX = 0.001 ! ! D9 D(5,4,6,8) -18.6236 -60.0405 -0.387 -DE/DX = 0.0044 ! ! D10 D(5,4,6,9) 100.5178 60.6122 152.9684 -DE/DX = 0.0036 ! ! D11 D(4,6,9,10) -54.5392 -57.4967 -22.8069 -DE/DX = -0.0014 ! ! D12 D(4,6,9,11) 70.8018 58.4387 137.811 -DE/DX = 0.0008 ! ! D13 D(4,6,9,12) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -54.659 -64.0645 -19.3821 -DE/DX = 0.0022 ! ! D16 D(7,6,9,12) 54.5392 57.4967 22.8069 -DE/DX = 0.0014 ! ! D17 D(8,6,9,10) 54.659 64.0645 19.3821 -DE/DX = -0.0022 ! ! D18 D(8,6,9,11) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -70.8018 -58.4387 -137.811 -DE/DX = -0.0008 ! ! D20 D(6,9,12,13) -100.5178 -60.6122 -152.9684 -DE/DX = -0.0036 ! ! D21 D(6,9,12,14) 82.9127 118.5887 26.2087 -DE/DX = -0.0067 ! ! D22 D(10,9,12,13) -175.599 176.954 -179.8958 -DE/DX = -0.001 ! ! D23 D(10,9,12,14) 7.8315 -3.845 -0.7187 -DE/DX = -0.004 ! ! D24 D(11,9,12,13) 18.6236 60.0405 0.387 -DE/DX = -0.0044 ! ! D25 D(11,9,12,14) -157.9459 -120.7585 179.5641 -DE/DX = -0.0075 ! ! D26 D(9,12,14,15) -4.7155 0.7187 3.845 -DE/DX = 0.0038 ! ! D27 D(9,12,14,16) 167.9447 -179.5641 120.7585 -DE/DX = 0.0043 ! ! D28 D(13,12,14,15) 178.7068 179.8958 -176.954 -DE/DX = 0.0007 ! ! D29 D(13,12,14,16) -8.633 -0.387 -60.0405 -DE/DX = 0.0013 ! ! D30 D(14,1,4,5) -113.6706 -152.9684 -60.6122 -DE/DX = 0.0015 ! ! D31 D(14,1,4,6) 69.7517 26.2087 118.5887 -DE/DX = -0.0016 ! ! D32 D(2,1,14,12) -49.8193 -22.8069 -57.4967 -DE/DX = -0.003 ! ! D33 D(2,1,14,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D34 D(2,1,14,16) 42.3035 19.3821 64.0645 -DE/DX = 0.001 ! ! D35 D(3,1,14,12) 87.8772 137.811 58.4387 -DE/DX = -0.004 ! ! D36 D(3,1,14,15) -42.3035 -19.3821 -64.0645 -DE/DX = -0.001 ! ! D37 D(3,1,14,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(4,1,14,12) 180.0 -180.0 180.0 -DE/DX = 0.0 ! ! D39 D(4,1,14,15) 49.8193 22.8069 57.4967 -DE/DX = 0.003 ! ! D40 D(4,1,14,16) -87.8772 -137.811 -58.4387 -DE/DX = 0.004 ! ! D41 D(9,12,14,1) -69.7517 -26.2087 -118.5887 -DE/DX = 0.0016 ! ! D42 D(13,12,14,1) 113.6706 152.9684 60.6122 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865777 0.934942 -2.319717 2 1 0 1.647956 1.893068 -2.754280 3 1 0 2.513532 0.280352 -2.872229 4 6 0 1.248480 0.463148 -1.182491 5 1 0 1.571455 -0.506119 -0.834651 6 6 0 0.219483 1.058324 -0.474539 7 1 0 -0.135392 2.051055 -0.688663 8 1 0 -0.418260 0.479065 0.166505 9 6 0 3.483789 2.134900 0.173901 10 1 0 3.838664 1.142170 0.388024 11 1 0 4.121532 2.714160 -0.467143 12 6 0 2.454792 2.730077 0.881852 13 1 0 2.131817 3.699343 0.534012 14 6 0 1.837495 2.258283 2.019078 15 1 0 2.055316 1.300157 2.453641 16 1 0 1.189740 2.912872 2.571590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074382 0.000000 3 H 1.073938 1.834117 0.000000 4 C 1.377290 2.162122 2.118723 0.000000 5 H 2.090144 3.073585 2.378607 1.079251 0.000000 6 C 2.475921 2.816833 3.408345 1.383569 2.098807 7 H 2.812601 2.733508 3.862661 2.163427 3.077950 8 H 3.406750 3.847029 4.227149 2.144310 2.435542 9 C 3.205619 3.464535 3.695897 3.103411 3.413089 10 H 3.356648 3.903476 3.623252 3.104295 3.058108 11 H 3.418490 3.467530 3.780677 3.719302 4.124094 12 C 3.717458 3.817463 4.483049 3.294794 3.768239 13 H 3.982017 3.782805 4.841248 3.768239 4.457932 14 C 4.536207 4.791060 5.319222 3.717458 3.982017 15 H 4.791060 5.257368 5.441953 3.817463 3.782805 16 H 5.319222 5.441953 6.190133 4.483049 4.841248 6 7 8 9 10 6 C 0.000000 7 H 1.075778 0.000000 8 H 1.073869 1.811761 0.000000 9 C 3.497883 3.721494 4.238848 0.000000 10 H 3.721494 4.216450 4.313952 1.075778 0.000000 11 H 4.238848 4.313952 5.099693 1.073869 1.811761 12 C 3.103411 3.104295 3.719302 1.383569 2.163427 13 H 3.413089 3.058108 4.124094 2.098807 3.077950 14 C 3.205619 3.356648 3.418490 2.475921 2.812601 15 H 3.464535 3.903476 3.467530 2.816833 2.733508 16 H 3.695897 3.623252 3.780677 3.408345 3.862661 11 12 13 14 15 11 H 0.000000 12 C 2.144310 0.000000 13 H 2.435542 1.079251 0.000000 14 C 3.406750 1.377290 2.090144 0.000000 15 H 3.847029 2.162122 3.073585 1.074382 0.000000 16 H 4.227149 2.118723 2.378607 1.073938 1.834117 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014141 -0.661671 -2.169397 2 1 0 -0.203680 0.296455 -2.603960 3 1 0 0.661896 -1.316260 -2.721909 4 6 0 -0.603156 -1.133464 -1.032172 5 1 0 -0.280181 -2.102731 -0.684332 6 6 0 -1.632153 -0.538288 -0.324220 7 1 0 -1.987028 0.454442 -0.538344 8 1 0 -2.269896 -1.117547 0.316824 9 6 0 1.632153 0.538288 0.324220 10 1 0 1.987028 -0.454442 0.538344 11 1 0 2.269896 1.117547 -0.316824 12 6 0 0.603156 1.133464 1.032172 13 1 0 0.280181 2.102731 0.684332 14 6 0 -0.014141 0.661671 2.169397 15 1 0 0.203680 -0.296455 2.603960 16 1 0 -0.661896 1.316260 2.721909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8077922 2.1095591 1.6304448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18750 -11.18750 -11.17021 -11.17011 -11.16156 Alpha occ. eigenvalues -- -11.16154 -1.06550 -1.05487 -0.91264 -0.90381 Alpha occ. eigenvalues -- -0.75202 -0.74906 -0.64733 -0.64668 -0.60202 Alpha occ. eigenvalues -- -0.59944 -0.53333 -0.53281 -0.50207 -0.49451 Alpha occ. eigenvalues -- -0.43318 -0.36167 -0.19620 Alpha virt. eigenvalues -- 0.01627 0.23185 0.24344 0.28554 0.29083 Alpha virt. eigenvalues -- 0.31590 0.32788 0.33206 0.34870 0.37964 Alpha virt. eigenvalues -- 0.38210 0.39517 0.41241 0.53777 0.53943 Alpha virt. eigenvalues -- 0.60074 0.60180 0.85735 0.86669 0.89652 Alpha virt. eigenvalues -- 0.92918 0.93584 0.96919 1.03665 1.04614 Alpha virt. eigenvalues -- 1.04778 1.08198 1.10321 1.10714 1.12454 Alpha virt. eigenvalues -- 1.13141 1.24507 1.28649 1.30645 1.31782 Alpha virt. eigenvalues -- 1.34605 1.35349 1.37416 1.39077 1.41705 Alpha virt. eigenvalues -- 1.42659 1.52328 1.54854 1.59772 1.70204 Alpha virt. eigenvalues -- 1.71853 1.78831 1.83194 1.93372 2.10575 Alpha virt. eigenvalues -- 2.20124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270418 0.389468 0.389142 0.438129 -0.044506 -0.086783 2 H 0.389468 0.447048 -0.020801 -0.045115 0.001924 0.001322 3 H 0.389142 -0.020801 0.458907 -0.050229 -0.001688 0.002307 4 C 0.438129 -0.045115 -0.050229 5.193360 0.402365 0.435471 5 H -0.044506 0.001924 -0.001688 0.402365 0.459120 -0.038878 6 C -0.086783 0.001322 0.002307 0.435471 -0.038878 5.302115 7 H 0.000935 0.001303 0.000009 -0.050733 0.002029 0.394946 8 H 0.002095 -0.000001 -0.000052 -0.048093 -0.001849 0.392914 9 C 0.042789 0.000053 0.000475 -0.008488 0.000350 -0.017900 10 H -0.000243 0.000004 -0.000003 0.000187 0.000155 0.000182 11 H -0.000076 0.000036 -0.000002 -0.000070 -0.000002 0.000024 12 C -0.000422 0.000036 0.000003 -0.007849 0.000077 -0.008488 13 H -0.000036 0.000016 0.000000 0.000077 0.000003 0.000350 14 C -0.000632 0.000002 -0.000002 -0.000422 -0.000036 0.042789 15 H 0.000002 0.000000 0.000000 0.000036 0.000016 0.000053 16 H -0.000002 0.000000 0.000000 0.000003 0.000000 0.000475 7 8 9 10 11 12 1 C 0.000935 0.002095 0.042789 -0.000243 -0.000076 -0.000422 2 H 0.001303 -0.000001 0.000053 0.000004 0.000036 0.000036 3 H 0.000009 -0.000052 0.000475 -0.000003 -0.000002 0.000003 4 C -0.050733 -0.048093 -0.008488 0.000187 -0.000070 -0.007849 5 H 0.002029 -0.001849 0.000350 0.000155 -0.000002 0.000077 6 C 0.394946 0.392914 -0.017900 0.000182 0.000024 -0.008488 7 H 0.472038 -0.024223 0.000182 0.000002 0.000000 0.000187 8 H -0.024223 0.470464 0.000024 0.000000 0.000000 -0.000070 9 C 0.000182 0.000024 5.302115 0.394946 0.392914 0.435471 10 H 0.000002 0.000000 0.394946 0.472038 -0.024223 -0.050733 11 H 0.000000 0.000000 0.392914 -0.024223 0.470464 -0.048093 12 C 0.000187 -0.000070 0.435471 -0.050733 -0.048093 5.193360 13 H 0.000155 -0.000002 -0.038878 0.002029 -0.001849 0.402365 14 C -0.000243 -0.000076 -0.086783 0.000935 0.002095 0.438129 15 H 0.000004 0.000036 0.001322 0.001303 -0.000001 -0.045115 16 H -0.000003 -0.000002 0.002307 0.000009 -0.000052 -0.050229 13 14 15 16 1 C -0.000036 -0.000632 0.000002 -0.000002 2 H 0.000016 0.000002 0.000000 0.000000 3 H 0.000000 -0.000002 0.000000 0.000000 4 C 0.000077 -0.000422 0.000036 0.000003 5 H 0.000003 -0.000036 0.000016 0.000000 6 C 0.000350 0.042789 0.000053 0.000475 7 H 0.000155 -0.000243 0.000004 -0.000003 8 H -0.000002 -0.000076 0.000036 -0.000002 9 C -0.038878 -0.086783 0.001322 0.002307 10 H 0.002029 0.000935 0.001303 0.000009 11 H -0.001849 0.002095 -0.000001 -0.000052 12 C 0.402365 0.438129 -0.045115 -0.050229 13 H 0.459120 -0.044506 0.001924 -0.001688 14 C -0.044506 5.270418 0.389468 0.389142 15 H 0.001924 0.389468 0.447048 -0.020801 16 H -0.001688 0.389142 -0.020801 0.458907 Mulliken atomic charges: 1 1 C -0.400277 2 H 0.224705 3 H 0.221933 4 C -0.258630 5 H 0.220921 6 C -0.420900 7 H 0.203412 8 H 0.208835 9 C -0.420900 10 H 0.203412 11 H 0.208835 12 C -0.258630 13 H 0.220921 14 C -0.400277 15 H 0.224705 16 H 0.221933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046361 4 C -0.037709 6 C -0.008652 9 C -0.008652 12 C -0.037709 14 C 0.046361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 783.5293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4731 YY= -36.5080 ZZ= -36.3668 XY= -2.4135 XZ= -3.1704 YZ= -1.1148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6905 YY= 1.2746 ZZ= 1.4159 XY= -2.4135 XZ= -3.1704 YZ= -1.1148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.1163 YYYY= -219.6943 ZZZZ= -513.2576 XXXY= -59.7441 XXXZ= -48.0698 YYYX= -61.4666 YYYZ= -104.7767 ZZZX= -55.7162 ZZZY= -106.8901 XXYY= -91.4395 XXZZ= -155.2119 YYZZ= -125.4304 XXYZ= -44.9525 YYXZ= -21.7078 ZZXY= -35.4249 N-N= 2.082230777001D+02 E-N=-9.542401340676D+02 KE= 2.308092555230D+02 Symmetry AG KE= 1.141970216858D+02 Symmetry AU KE= 1.166122338372D+02 It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Sat Mar 17 16:33:11 2012. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1