Entering Link 1 = C:\G03W\l1.exe PID= 844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Anti_3_HF_OPTFREQ_kga08.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Anti_3_HF_OPTFREQ_kga08 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03265 -1.91533 -2.13833 C 0.75249 -3.04376 -2.2121 C -1.05854 -1.67619 -1.12338 C -1.22525 -2.89192 -0.19973 C -2.29537 -2.77919 0.85991 C -3.07958 -1.71512 1.08472 H 0.2404 -1.09962 -2.85172 H 1.53955 -3.1668 -2.97189 H 0.5802 -3.87957 -1.51734 H -0.78398 -0.76955 -0.53373 H -2.02159 -1.46808 -1.64573 H -1.46352 -3.7868 -0.82419 H -0.25838 -3.09443 0.32031 H -2.43135 -3.66626 1.5046 H -3.83282 -1.7338 1.88789 H -3.01016 -0.79228 0.49239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 estimate D2E/DX2 ! ! R2 R(1,3) 1.5093 estimate D2E/DX2 ! ! R3 R(1,7) 1.1034 estimate D2E/DX2 ! ! R4 R(2,8) 1.1009 estimate D2E/DX2 ! ! R5 R(2,9) 1.1004 estimate D2E/DX2 ! ! R6 R(3,4) 1.5359 estimate D2E/DX2 ! ! R7 R(3,10) 1.1158 estimate D2E/DX2 ! ! R8 R(3,11) 1.1152 estimate D2E/DX2 ! ! R9 R(4,5) 1.5102 estimate D2E/DX2 ! ! R10 R(4,12) 1.1169 estimate D2E/DX2 ! ! R11 R(4,13) 1.1164 estimate D2E/DX2 ! ! R12 R(5,6) 1.3408 estimate D2E/DX2 ! ! R13 R(5,14) 1.105 estimate D2E/DX2 ! ! R14 R(6,15) 1.1013 estimate D2E/DX2 ! ! R15 R(6,16) 1.0988 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.9601 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0541 estimate D2E/DX2 ! ! A3 A(3,1,7) 116.9851 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0635 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3686 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.5679 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.9441 estimate D2E/DX2 ! ! A8 A(1,3,10) 107.8302 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.8121 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.6141 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.6135 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.9623 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.0904 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.7311 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.2523 estimate D2E/DX2 ! ! A16 A(5,4,12) 107.5129 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.4809 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.4492 estimate D2E/DX2 ! ! A19 A(4,5,6) 126.2509 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.8898 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.8592 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.588 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.6288 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.7831 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.8992 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.0633 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.2151 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.7473 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 121.2724 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -121.327 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -179.6901 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -58.4177 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 58.9829 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -179.7211 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -58.3991 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 58.5896 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.658 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -178.02 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -61.0312 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.2775 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 63.0445 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -179.9668 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -1.7448 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 178.3792 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -123.7137 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 56.4103 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 120.88 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -58.996 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.9146 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0286 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0408 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032654 -1.915331 -2.138328 2 6 0 0.752491 -3.043763 -2.212103 3 6 0 -1.058543 -1.676188 -1.123379 4 6 0 -1.225246 -2.891918 -0.199734 5 6 0 -2.295374 -2.779190 0.859914 6 6 0 -3.079578 -1.715121 1.084724 7 1 0 0.240395 -1.099616 -2.851724 8 1 0 1.539551 -3.166799 -2.971890 9 1 0 0.580201 -3.879569 -1.517336 10 1 0 -0.783975 -0.769549 -0.533727 11 1 0 -2.021590 -1.468076 -1.645732 12 1 0 -1.463524 -3.786799 -0.824189 13 1 0 -0.258380 -3.094432 0.320305 14 1 0 -2.431345 -3.666260 1.504604 15 1 0 -3.832818 -1.733800 1.887888 16 1 0 -3.010159 -0.792276 0.492391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340510 0.000000 3 C 1.509312 2.517027 0.000000 4 C 2.508821 2.825620 1.535874 0.000000 5 C 3.892997 4.335524 2.584534 1.510210 0.000000 6 C 4.484879 5.226769 2.993629 2.544254 1.340805 7 H 1.103395 2.109755 2.237600 3.520440 4.798682 8 H 2.128788 1.100853 3.519802 3.924858 5.435036 9 H 2.131589 1.100435 2.774089 2.443597 3.889869 10 H 2.134114 3.217099 1.115828 2.193336 2.874929 11 H 2.159307 3.240230 1.115178 2.180000 2.841169 12 H 2.732746 2.718295 2.169839 1.116930 2.131538 13 H 2.742236 2.727181 2.176212 1.116370 2.130704 14 H 4.733709 4.933379 3.570892 2.226892 1.104992 15 H 5.584375 6.288958 4.094832 3.535369 2.124454 16 H 4.176200 5.151797 2.683434 2.841381 2.143319 6 7 8 9 10 6 C 0.000000 7 H 5.186202 0.000000 8 H 6.316632 2.444482 0.000000 9 H 4.984931 3.102289 1.882584 0.000000 10 H 2.963660 2.555658 4.134032 3.535631 0.000000 11 H 2.938666 2.589740 4.162461 3.549803 1.804491 12 H 3.247681 3.772955 3.743725 2.160063 3.106437 13 H 3.232026 3.780190 3.751845 2.167160 2.531936 14 H 2.098440 5.718693 6.004704 4.271654 3.906348 15 H 1.101268 6.281495 7.384665 5.972823 4.011165 16 H 1.098781 4.673721 6.191887 5.144032 2.451393 11 12 13 14 15 11 H 0.000000 12 H 2.522468 0.000000 13 H 3.101491 1.800447 0.000000 14 H 3.863228 2.524774 2.539947 0.000000 15 H 3.979652 4.145325 4.133430 2.417733 0.000000 16 H 2.450621 3.618374 3.591911 3.101513 1.873672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863931 0.631208 0.005139 2 6 0 -2.518690 -0.538460 -0.006470 3 6 0 -0.359745 0.755428 0.008930 4 6 0 0.305481 -0.628862 -0.002242 5 6 0 1.815621 -0.640134 0.006951 6 6 0 2.616630 0.434986 -0.009167 7 1 0 -2.443839 1.569922 0.007167 8 1 0 -3.618978 -0.573493 -0.010404 9 1 0 -1.978597 -1.497216 -0.013029 10 1 0 -0.063017 1.341173 -0.893249 11 1 0 -0.029557 1.322150 0.910831 12 1 0 -0.040357 -1.200232 0.893003 13 1 0 -0.028561 -1.190490 -0.907379 14 1 0 2.290561 -1.637650 0.026992 15 1 0 3.711656 0.318135 -0.001804 16 1 0 2.228496 1.462701 -0.030969 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7992212 1.7257310 1.5172505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.5635754088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.679693328 A.U. after 12 cycles Convg = 0.2956D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18134 -11.18122 -11.17767 -11.17677 -11.16545 Alpha occ. eigenvalues -- -11.16499 -1.09969 -1.04249 -0.95883 -0.88206 Alpha occ. eigenvalues -- -0.75988 -0.71240 -0.65805 -0.62348 -0.61856 Alpha occ. eigenvalues -- -0.57184 -0.56447 -0.50781 -0.49498 -0.48251 Alpha occ. eigenvalues -- -0.45875 -0.36314 -0.35091 Alpha virt. eigenvalues -- 0.18439 0.19138 0.27286 0.27714 0.30513 Alpha virt. eigenvalues -- 0.31285 0.32463 0.33689 0.36031 0.37497 Alpha virt. eigenvalues -- 0.37973 0.39963 0.40060 0.52443 0.53096 Alpha virt. eigenvalues -- 0.57888 0.62430 0.89793 0.91446 0.93890 Alpha virt. eigenvalues -- 0.95797 0.99463 0.99856 1.06934 1.07467 Alpha virt. eigenvalues -- 1.08750 1.09126 1.10824 1.11113 1.11958 Alpha virt. eigenvalues -- 1.18080 1.25787 1.26495 1.29827 1.31793 Alpha virt. eigenvalues -- 1.33640 1.36621 1.37780 1.39705 1.45948 Alpha virt. eigenvalues -- 1.47853 1.49528 1.55313 1.61834 1.68231 Alpha virt. eigenvalues -- 1.73494 1.75838 1.99615 2.01380 2.20532 Alpha virt. eigenvalues -- 2.71377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257941 0.538031 0.270363 -0.079364 0.003482 0.000032 2 C 0.538031 5.231395 -0.075824 -0.015114 0.000219 -0.000013 3 C 0.270363 -0.075824 5.431358 0.250778 -0.064439 -0.005282 4 C -0.079364 -0.015114 0.250778 5.450688 0.271848 -0.071587 5 C 0.003482 0.000219 -0.064439 0.271848 5.236668 0.541506 6 C 0.000032 -0.000013 -0.005282 -0.071587 0.541506 5.216726 7 H 0.400479 -0.040523 -0.037555 0.002375 -0.000033 0.000002 8 H -0.047800 0.392997 0.002415 0.000157 -0.000001 0.000000 9 H -0.051856 0.398632 -0.002470 -0.001415 0.000157 -0.000004 10 H -0.049527 0.001123 0.382972 -0.040782 -0.000188 0.000691 11 H -0.044971 0.001009 0.383076 -0.042858 -0.000058 0.000914 12 H -0.000501 -0.000407 -0.044539 0.383325 -0.049077 0.001077 13 H -0.000023 -0.000475 -0.043375 0.382820 -0.048949 0.000841 14 H -0.000040 0.000005 0.002126 -0.039905 0.400472 -0.042994 15 H 0.000000 0.000000 0.000056 0.002369 -0.049485 0.393071 16 H 0.000034 -0.000001 0.000604 -0.002145 -0.049478 0.395546 7 8 9 10 11 12 1 C 0.400479 -0.047800 -0.051856 -0.049527 -0.044971 -0.000501 2 C -0.040523 0.392997 0.398632 0.001123 0.001009 -0.000407 3 C -0.037555 0.002415 -0.002470 0.382972 0.383076 -0.044539 4 C 0.002375 0.000157 -0.001415 -0.040782 -0.042858 0.383325 5 C -0.000033 -0.000001 0.000157 -0.000188 -0.000058 -0.049077 6 C 0.000002 0.000000 -0.000004 0.000691 0.000914 0.001077 7 H 0.457939 -0.002120 0.001862 -0.000745 -0.000698 -0.000004 8 H -0.002120 0.465765 -0.019954 -0.000048 -0.000043 -0.000002 9 H 0.001862 -0.019954 0.467049 0.000060 0.000054 -0.000244 10 H -0.000745 -0.000048 0.000060 0.510056 -0.025440 0.003026 11 H -0.000698 -0.000043 0.000054 -0.025440 0.506494 -0.002696 12 H -0.000004 -0.000002 -0.000244 0.003026 -0.002696 0.515878 13 H -0.000008 0.000001 -0.000244 -0.002674 0.003047 -0.027266 14 H 0.000000 0.000000 0.000008 -0.000008 -0.000008 -0.000853 15 H 0.000000 0.000000 0.000000 -0.000012 -0.000015 -0.000049 16 H 0.000002 0.000000 0.000000 0.000340 0.000238 0.000044 13 14 15 16 1 C -0.000023 -0.000040 0.000000 0.000034 2 C -0.000475 0.000005 0.000000 -0.000001 3 C -0.043375 0.002126 0.000056 0.000604 4 C 0.382820 -0.039905 0.002369 -0.002145 5 C -0.048949 0.400472 -0.049485 -0.049478 6 C 0.000841 -0.042994 0.393071 0.395546 7 H -0.000008 0.000000 0.000000 0.000002 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000244 0.000008 0.000000 0.000000 10 H -0.002674 -0.000008 -0.000012 0.000340 11 H 0.003047 -0.000008 -0.000015 0.000238 12 H -0.027266 -0.000853 -0.000049 0.000044 13 H 0.514043 -0.000647 -0.000050 0.000045 14 H -0.000647 0.465666 -0.002361 0.001982 15 H -0.000050 -0.002361 0.471001 -0.020979 16 H 0.000045 0.001982 -0.020979 0.469156 Mulliken atomic charges: 1 1 C -0.196279 2 C -0.431054 3 C -0.450265 4 C -0.451188 5 C -0.192647 6 C -0.430526 7 H 0.219026 8 H 0.208633 9 H 0.208366 10 H 0.221157 11 H 0.221954 12 H 0.222287 13 H 0.222915 14 H 0.216556 15 H 0.206454 16 H 0.204612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022746 2 C -0.014055 3 C -0.007154 4 C -0.005986 5 C 0.023909 6 C -0.019460 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 805.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0599 Y= 0.0041 Z= -0.0051 Tot= 0.0603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7298 YY= -36.1098 ZZ= -42.7365 XY= -0.5532 XZ= 0.0630 YZ= -0.0441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4623 YY= 3.0822 ZZ= -3.5445 XY= -0.5532 XZ= 0.0630 YZ= -0.0441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1980 YYY= 0.0473 ZZZ= 0.0094 XYY= 0.0333 XXY= 0.0379 XXZ= 0.0010 XZZ= -0.1541 YZZ= 0.2296 YYZ= -0.0427 XYZ= -0.1416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.4162 YYYY= -172.3429 ZZZZ= -58.3046 XXXY= -2.2603 XXXZ= 0.5502 YYYX= -4.5377 YYYZ= -0.2172 ZZZX= 0.0856 ZZZY= 0.0193 XXYY= -166.6409 XXZZ= -182.5404 YYZZ= -39.2627 XXYZ= -0.2522 YYXZ= 0.1009 ZZXY= -0.1581 N-N= 2.165635754088D+02 E-N=-9.708562061653D+02 KE= 2.307642573976D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020494993 -0.014281343 -0.015664921 2 6 -0.003178127 0.010623320 -0.003102787 3 6 -0.006958962 0.013461684 0.002307060 4 6 0.004065695 -0.017050237 0.006050964 5 6 -0.022808002 0.015187611 0.015435990 6 6 0.005736242 -0.010810331 0.000093954 7 1 -0.004698526 -0.013587884 0.012857618 8 1 -0.013778534 0.001157374 0.014233377 9 1 0.007441365 0.014439352 -0.017019835 10 1 -0.007911104 -0.015635989 -0.008488397 11 1 0.016969445 -0.002170318 0.008966875 12 1 0.005800194 0.015582499 0.011600159 13 1 -0.016766332 0.002522412 -0.010486735 14 1 0.004152177 0.014690853 -0.012651406 15 1 0.013164591 0.001547939 -0.014718810 16 1 -0.001725115 -0.015676942 0.010586894 ------------------------------------------------------------------- Cartesian Forces: Max 0.022808002 RMS 0.011855036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030514662 RMS 0.010677375 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00291 0.00631 0.00643 0.01546 0.01557 Eigenvalues --- 0.02872 0.02872 0.02876 0.02876 0.03757 Eigenvalues --- 0.04272 0.05305 0.05381 0.09141 0.09904 Eigenvalues --- 0.12639 0.13170 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21951 0.22000 Eigenvalues --- 0.22000 0.22047 0.28888 0.31329 0.31420 Eigenvalues --- 0.31877 0.31935 0.31991 0.32058 0.33136 Eigenvalues --- 0.33309 0.33542 0.33588 0.33634 0.33817 Eigenvalues --- 0.57025 0.570911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34274471D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16322268 RMS(Int)= 0.00739755 Iteration 2 RMS(Cart)= 0.01156789 RMS(Int)= 0.00036321 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00036302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53320 -0.02686 0.00000 -0.04519 -0.04519 2.48801 R2 2.85219 0.01065 0.00000 0.03155 0.03155 2.88373 R3 2.08511 -0.01924 0.00000 -0.05397 -0.05397 2.03114 R4 2.08031 -0.01980 0.00000 -0.05512 -0.05512 2.02519 R5 2.07952 -0.02288 0.00000 -0.06359 -0.06359 2.01593 R6 2.90238 -0.00028 0.00000 -0.00090 -0.00090 2.90148 R7 2.10861 -0.01914 0.00000 -0.05574 -0.05574 2.05287 R8 2.10738 -0.01926 0.00000 -0.05599 -0.05599 2.05140 R9 2.85388 0.00054 0.00000 0.00160 0.00160 2.85548 R10 2.11069 -0.02021 0.00000 -0.05905 -0.05905 2.05164 R11 2.10963 -0.01986 0.00000 -0.05795 -0.05795 2.05168 R12 2.53375 -0.03051 0.00000 -0.05140 -0.05140 2.48235 R13 2.08813 -0.01969 0.00000 -0.05549 -0.05549 2.03265 R14 2.08110 -0.01977 0.00000 -0.05508 -0.05508 2.02602 R15 2.07640 -0.01898 0.00000 -0.05250 -0.05250 2.02390 A1 2.16351 0.02294 0.00000 0.09423 0.09423 2.25774 A2 2.07789 -0.01011 0.00000 -0.03972 -0.03972 2.03817 A3 2.04177 -0.01283 0.00000 -0.05451 -0.05451 1.98727 A4 2.11296 -0.00208 0.00000 -0.01137 -0.01137 2.10159 A5 2.11828 0.00675 0.00000 0.03680 0.03680 2.15508 A6 2.05195 -0.00466 0.00000 -0.02543 -0.02543 2.02652 A7 1.93634 0.02720 0.00000 0.12235 0.12197 2.05831 A8 1.88199 -0.00583 0.00000 -0.00602 -0.00612 1.87588 A9 1.91658 -0.00936 0.00000 -0.03459 -0.03488 1.88170 A10 1.93058 -0.00901 0.00000 -0.03876 -0.04037 1.89021 A11 1.91312 -0.00634 0.00000 -0.02353 -0.02404 1.88908 A12 1.88430 0.00265 0.00000 -0.02334 -0.02486 1.85943 A13 2.02616 -0.00529 0.00000 -0.02070 -0.02066 2.00550 A14 1.89771 0.00167 0.00000 0.00725 0.00730 1.90502 A15 1.90681 0.00112 0.00000 0.00263 0.00267 1.90948 A16 1.87645 0.00196 0.00000 0.01010 0.01012 1.88658 A17 1.87590 0.00228 0.00000 0.01088 0.01086 1.88676 A18 1.87534 -0.00158 0.00000 -0.00987 -0.00991 1.86543 A19 2.20349 0.00326 0.00000 0.01340 0.01340 2.21689 A20 2.02266 -0.00410 0.00000 -0.02016 -0.02016 2.00250 A21 2.05703 0.00084 0.00000 0.00676 0.00676 2.06379 A22 2.10466 0.00133 0.00000 0.00724 0.00724 2.11190 A23 2.14028 0.00005 0.00000 0.00027 0.00027 2.14054 A24 2.03825 -0.00138 0.00000 -0.00751 -0.00751 2.03074 D1 -3.13983 0.00018 0.00000 0.00340 0.00340 -3.13644 D2 0.00110 0.00015 0.00000 0.00290 0.00290 0.00401 D3 -0.00375 0.00018 0.00000 0.00353 0.00353 -0.00022 D4 3.13718 0.00016 0.00000 0.00304 0.00304 3.14022 D5 0.00000 0.00061 0.00000 0.00074 0.00000 0.00000 D6 2.11660 0.00232 0.00000 0.02361 0.02414 2.14075 D7 -2.11756 -0.00299 0.00000 -0.02674 -0.02653 -2.14409 D8 -3.13618 0.00059 0.00000 0.00058 -0.00016 -3.13634 D9 -1.01958 0.00231 0.00000 0.02345 0.02399 -0.99559 D10 1.02945 -0.00300 0.00000 -0.02690 -0.02669 1.00275 D11 -3.13673 0.00084 0.00000 0.00601 0.00567 -3.13105 D12 -1.01926 0.00104 0.00000 0.01054 0.01019 -1.00907 D13 1.02258 0.00072 0.00000 0.00429 0.00393 1.02651 D14 1.05868 -0.00365 0.00000 -0.04066 -0.04002 1.01867 D15 -3.10703 -0.00345 0.00000 -0.03613 -0.03550 3.14065 D16 -1.06520 -0.00377 0.00000 -0.04238 -0.04176 -1.10695 D17 -1.01713 0.00260 0.00000 0.02670 0.02644 -0.99069 D18 1.10033 0.00280 0.00000 0.03123 0.03095 1.13129 D19 -3.14101 0.00248 0.00000 0.02498 0.02470 -3.11631 D20 -0.03045 0.00019 0.00000 0.00262 0.00262 -0.02783 D21 3.11330 0.00019 0.00000 0.00253 0.00254 3.11584 D22 -2.15921 0.00008 0.00000 -0.00063 -0.00060 -2.15981 D23 0.98455 0.00008 0.00000 -0.00072 -0.00068 0.98387 D24 2.10975 -0.00020 0.00000 0.00036 0.00032 2.11007 D25 -1.02967 -0.00021 0.00000 0.00027 0.00023 -1.02944 D26 -3.14010 0.00000 0.00000 0.00004 0.00004 -3.14006 D27 0.00050 0.00003 0.00000 0.00051 0.00051 0.00101 D28 -0.00071 0.00000 0.00000 0.00010 0.00010 -0.00061 D29 3.13989 0.00003 0.00000 0.00057 0.00057 3.14046 Item Value Threshold Converged? Maximum Force 0.030515 0.000450 NO RMS Force 0.010677 0.000300 NO Maximum Displacement 0.514684 0.001800 NO RMS Displacement 0.159519 0.001200 NO Predicted change in Energy=-1.267953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052089 -1.961221 -2.130955 2 6 0 0.848589 -2.984406 -2.359225 3 6 0 -1.032054 -1.796656 -1.069708 4 6 0 -1.272103 -2.962576 -0.099935 5 6 0 -2.369752 -2.732335 0.912708 6 6 0 -3.097699 -1.648488 1.057383 7 1 0 0.168166 -1.105091 -2.770356 8 1 0 1.570624 -2.943964 -3.150137 9 1 0 0.826094 -3.886159 -1.789695 10 1 0 -0.786838 -0.913237 -0.486993 11 1 0 -1.965869 -1.581117 -1.579566 12 1 0 -1.519532 -3.853671 -0.668645 13 1 0 -0.354890 -3.177566 0.439745 14 1 0 -2.552403 -3.560324 1.574563 15 1 0 -3.854827 -1.588719 1.814106 16 1 0 -2.974835 -0.783157 0.438392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316597 0.000000 3 C 1.526005 2.571074 0.000000 4 C 2.623211 3.098743 1.535400 0.000000 5 C 3.965326 4.596391 2.568055 1.511056 0.000000 6 C 4.492712 5.388049 2.968730 2.529626 1.313606 7 H 1.074834 2.040547 2.193397 3.557495 4.759612 8 H 2.076166 1.071686 3.523979 4.169554 5.663750 9 H 2.102600 1.066784 2.887406 2.847934 4.341397 10 H 2.122423 3.235679 1.086332 2.141281 2.788171 11 H 2.126185 3.240102 1.085552 2.139871 2.774862 12 H 2.861766 3.036722 2.151696 1.085681 2.116825 13 H 2.872912 3.052853 2.154974 1.085705 2.116977 14 H 4.803266 5.231932 3.523373 2.190985 1.075630 15 H 5.564733 6.441021 4.040751 3.495925 2.079861 16 H 4.141455 5.224053 2.660065 2.817616 2.095327 6 7 8 9 10 6 C 0.000000 7 H 5.060902 0.000000 8 H 6.416753 2.343625 0.000000 9 H 5.339398 3.021408 1.814624 0.000000 10 H 2.875025 2.482455 4.095585 3.624479 0.000000 11 H 2.870380 2.489715 4.102539 3.626628 1.740658 12 H 3.214438 3.849702 4.066255 2.599955 3.035785 13 H 3.200399 3.856616 4.080371 2.620540 2.484474 14 H 2.054249 5.684011 6.300956 4.778979 3.791346 15 H 1.072122 6.118468 7.477694 6.338504 3.894084 16 H 1.071001 4.503127 6.181248 5.388882 2.379199 11 12 13 14 15 11 H 0.000000 12 H 2.488674 0.000000 13 H 3.036696 1.744143 0.000000 14 H 3.769591 2.486938 2.502674 0.000000 15 H 3.883971 4.092391 4.082016 2.375061 0.000000 16 H 2.393096 3.573723 3.549269 3.030180 1.820962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875487 -0.599824 -0.004613 2 6 0 -2.689473 0.434980 0.001371 3 6 0 -0.349802 -0.631014 -0.003049 4 6 0 0.396992 0.710498 0.006803 5 6 0 1.903946 0.600048 -0.006632 6 6 0 2.616187 -0.503656 0.003771 7 1 0 -2.330291 -1.573691 -0.006500 8 1 0 -3.751299 0.289963 0.003932 9 1 0 -2.353899 1.447603 0.004975 10 1 0 -0.036007 -1.202502 0.865888 11 1 0 -0.028224 -1.192434 -0.874724 12 1 0 0.093908 1.293183 -0.857675 13 1 0 0.108125 1.277703 0.886342 14 1 0 2.424067 1.541389 -0.024843 15 1 0 3.687719 -0.469519 -0.006168 16 1 0 2.171721 -1.477888 0.022866 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5986676 1.6264876 1.4515517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.1176049321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687797704 A.U. after 13 cycles Convg = 0.2720D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001833851 -0.001998923 0.003501199 2 6 -0.003151740 0.001918879 0.002205875 3 6 0.001163774 0.003262150 -0.001876533 4 6 0.005711446 -0.004136553 -0.004409456 5 6 0.000063684 -0.000382815 0.000278285 6 6 -0.001240118 0.002347578 -0.000075104 7 1 -0.002563158 0.003187396 0.000615384 8 1 0.001087235 -0.000717719 -0.000891499 9 1 -0.000853361 -0.004017688 0.003366774 10 1 0.000099679 0.001159359 -0.000668357 11 1 -0.000216652 0.001069139 -0.001326279 12 1 0.000626536 -0.001299088 -0.000467711 13 1 0.001314629 -0.000818910 -0.000218262 14 1 0.001218731 -0.001567817 -0.000326741 15 1 -0.000773344 0.000672010 0.000435324 16 1 -0.000653490 0.001323002 -0.000142900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711446 RMS 0.002014846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015364324 RMS 0.003307921 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.39D-01 RLast= 2.89D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00291 0.00631 0.00643 0.01560 0.01562 Eigenvalues --- 0.02872 0.02872 0.02876 0.02876 0.03559 Eigenvalues --- 0.03845 0.05314 0.05432 0.09737 0.10185 Eigenvalues --- 0.13067 0.13349 0.15735 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16094 0.21768 0.22000 Eigenvalues --- 0.22017 0.25876 0.28866 0.30262 0.31333 Eigenvalues --- 0.31899 0.31963 0.32032 0.32564 0.33172 Eigenvalues --- 0.33375 0.33503 0.33575 0.33775 0.38875 Eigenvalues --- 0.56557 0.578891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20053206D-03. Quartic linear search produced a step of -0.21965. Iteration 1 RMS(Cart)= 0.06207977 RMS(Int)= 0.00095910 Iteration 2 RMS(Cart)= 0.00188847 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00006940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48801 -0.00039 0.00993 -0.01249 -0.00256 2.48544 R2 2.88373 -0.01114 -0.00693 -0.01948 -0.02641 2.85732 R3 2.03114 0.00190 0.01186 -0.00946 0.00239 2.03353 R4 2.02519 0.00136 0.01211 -0.01104 0.00107 2.02626 R5 2.01593 0.00521 0.01397 -0.00433 0.00964 2.02557 R6 2.90148 -0.00116 0.00020 -0.00335 -0.00315 2.89834 R7 2.05287 0.00061 0.01224 -0.01283 -0.00059 2.05228 R8 2.05140 0.00102 0.01230 -0.01189 0.00041 2.05180 R9 2.85548 0.00148 -0.00035 0.00409 0.00374 2.85922 R10 2.05164 0.00117 0.01297 -0.01230 0.00067 2.05231 R11 2.05168 0.00116 0.01273 -0.01203 0.00069 2.05238 R12 2.48235 0.00508 0.01129 -0.00666 0.00463 2.48699 R13 2.03265 0.00080 0.01219 -0.01240 -0.00021 2.03243 R14 2.02602 0.00089 0.01210 -0.01212 -0.00002 2.02600 R15 2.02390 0.00108 0.01153 -0.01105 0.00048 2.02438 A1 2.25774 -0.01020 -0.02070 -0.01259 -0.03329 2.22445 A2 2.03817 0.00883 0.00872 0.02613 0.03485 2.07302 A3 1.98727 0.00137 0.01197 -0.01352 -0.00155 1.98571 A4 2.10159 0.00175 0.00250 0.00577 0.00826 2.10985 A5 2.15508 -0.00191 -0.00808 -0.00045 -0.00854 2.14654 A6 2.02652 0.00015 0.00559 -0.00531 0.00027 2.02679 A7 2.05831 -0.01536 -0.02679 -0.02882 -0.05555 2.00276 A8 1.87588 0.00418 0.00134 0.00591 0.00741 1.88328 A9 1.88170 0.00388 0.00766 -0.00322 0.00457 1.88627 A10 1.89021 0.00514 0.00887 0.01108 0.02003 1.91024 A11 1.88908 0.00532 0.00528 0.01453 0.01956 1.90863 A12 1.85943 -0.00227 0.00546 0.00306 0.00844 1.86787 A13 2.00550 -0.00206 0.00454 -0.01156 -0.00702 1.99848 A14 1.90502 0.00068 -0.00160 0.00458 0.00298 1.90800 A15 1.90948 0.00021 -0.00059 -0.00046 -0.00105 1.90843 A16 1.88658 0.00089 -0.00222 0.00773 0.00551 1.89208 A17 1.88676 0.00110 -0.00239 0.00776 0.00537 1.89213 A18 1.86543 -0.00076 0.00218 -0.00795 -0.00577 1.85965 A19 2.21689 0.00107 -0.00294 0.00709 0.00415 2.22104 A20 2.00250 -0.00241 0.00443 -0.01584 -0.01141 1.99109 A21 2.06379 0.00134 -0.00148 0.00875 0.00727 2.07105 A22 2.11190 0.00021 -0.00159 0.00276 0.00118 2.11307 A23 2.14054 0.00092 -0.00006 0.00453 0.00447 2.14502 A24 2.03074 -0.00114 0.00165 -0.00730 -0.00565 2.02510 D1 -3.13644 -0.00014 -0.00075 -0.00475 -0.00553 3.14122 D2 0.00401 -0.00006 -0.00064 -0.00273 -0.00339 0.00061 D3 -0.00022 -0.00005 -0.00078 0.00039 -0.00036 -0.00058 D4 3.14022 0.00003 -0.00067 0.00241 0.00177 -3.14119 D5 0.00000 0.00001 0.00000 0.00023 0.00040 0.00040 D6 2.14075 -0.00062 -0.00530 -0.00060 -0.00595 2.13480 D7 -2.14409 0.00073 0.00583 0.00429 0.00993 -2.13416 D8 -3.13634 -0.00011 0.00003 -0.00489 -0.00465 -3.14099 D9 -0.99559 -0.00073 -0.00527 -0.00572 -0.01099 -1.00659 D10 1.00275 0.00062 0.00586 -0.00083 0.00488 1.00763 D11 -3.13105 0.00004 -0.00125 -0.00177 -0.00295 -3.13400 D12 -1.00907 0.00028 -0.00224 0.00376 0.00160 -1.00747 D13 1.02651 -0.00012 -0.00086 -0.00345 -0.00424 1.02227 D14 1.01867 0.00128 0.00879 0.00193 0.01078 1.02944 D15 3.14065 0.00152 0.00780 0.00747 0.01532 -3.12722 D16 -1.10695 0.00112 0.00917 0.00026 0.00948 -1.09747 D17 -0.99069 -0.00149 -0.00581 -0.01496 -0.02089 -1.01158 D18 1.13129 -0.00124 -0.00680 -0.00942 -0.01634 1.11494 D19 -3.11631 -0.00165 -0.00543 -0.01664 -0.02218 -3.13850 D20 -0.02783 0.00020 -0.00058 0.00699 0.00641 -0.02142 D21 3.11584 0.00019 -0.00056 0.00641 0.00585 3.12169 D22 -2.15981 0.00005 0.00013 0.00306 0.00319 -2.15661 D23 0.98387 0.00003 0.00015 0.00248 0.00263 0.98650 D24 2.11007 -0.00009 -0.00007 0.00438 0.00431 2.11438 D25 -1.02944 -0.00010 -0.00005 0.00380 0.00375 -1.02569 D26 -3.14006 0.00000 -0.00001 -0.00015 -0.00016 -3.14022 D27 0.00101 0.00004 -0.00011 0.00082 0.00071 0.00172 D28 -0.00061 0.00001 -0.00002 0.00042 0.00040 -0.00021 D29 3.14046 0.00005 -0.00012 0.00140 0.00128 -3.14145 Item Value Threshold Converged? Maximum Force 0.015364 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.199179 0.001800 NO RMS Displacement 0.063290 0.001200 NO Predicted change in Energy=-1.106191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041022 -1.946445 -2.123730 2 6 0 0.802078 -3.005319 -2.295298 3 6 0 -1.040985 -1.750208 -1.085950 4 6 0 -1.248340 -2.940721 -0.141481 5 6 0 -2.339255 -2.742452 0.888018 6 6 0 -3.087268 -1.673455 1.060426 7 1 0 0.173575 -1.101862 -2.777259 8 1 0 1.541957 -3.031542 -3.070939 9 1 0 0.727466 -3.882843 -1.684294 10 1 0 -0.790476 -0.867316 -0.505269 11 1 0 -1.970496 -1.536238 -1.604713 12 1 0 -1.484375 -3.825604 -0.725215 13 1 0 -0.319314 -3.152598 0.379643 14 1 0 -2.491955 -3.588605 1.534120 15 1 0 -3.835780 -1.639710 1.827248 16 1 0 -2.993093 -0.793769 0.456377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315241 0.000000 3 C 1.512030 2.536673 0.000000 4 C 2.565220 2.974444 1.533734 0.000000 5 C 3.920456 4.480020 2.562538 1.513035 0.000000 6 C 4.472088 5.306766 2.966495 2.536178 1.316056 7 H 1.076099 2.061662 2.180833 3.514337 4.737099 8 H 2.080252 1.072253 3.500513 4.046694 5.551641 9 H 2.100939 1.071887 2.834354 2.677998 4.161977 10 H 2.115496 3.211151 1.086022 2.154296 2.802874 11 H 2.117511 3.212830 1.085767 2.152936 2.793680 12 H 2.795339 2.892386 2.152671 1.086036 2.122866 13 H 2.802058 2.904225 2.153015 1.086072 2.122929 14 H 4.742629 5.084813 3.514226 2.184942 1.075518 15 H 5.543817 6.353740 4.038541 3.501910 2.082734 16 H 4.146260 5.183243 2.665385 2.830372 2.100283 6 7 8 9 10 6 C 0.000000 7 H 5.068297 0.000000 8 H 6.351559 2.383775 0.000000 9 H 5.192983 3.038951 1.819586 0.000000 10 H 2.894221 2.479182 4.087393 3.575982 0.000000 11 H 2.892918 2.482052 4.089387 3.576575 1.746047 12 H 3.223279 3.791893 3.910453 2.411503 3.046529 13 H 3.211371 3.796642 3.922436 2.426693 2.495512 14 H 2.060724 5.645965 6.147303 4.561736 3.802572 15 H 1.072113 6.129086 7.406044 6.179464 3.912941 16 H 1.071257 4.536420 6.165734 5.288422 2.404516 11 12 13 14 15 11 H 0.000000 12 H 2.500206 0.000000 13 H 3.045767 1.740981 0.000000 14 H 3.786345 2.485152 2.498657 0.000000 15 H 3.907474 4.101501 4.092667 2.385368 0.000000 16 H 2.417656 3.586700 3.566380 3.037067 1.817973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860685 -0.611461 -0.002890 2 6 0 -2.613641 0.466915 0.001655 3 6 0 -0.350126 -0.678160 -0.002439 4 6 0 0.352796 0.684994 0.004696 5 6 0 1.864028 0.611845 -0.005339 6 6 0 2.609250 -0.472855 0.003287 7 1 0 -2.337492 -1.576150 -0.007332 8 1 0 -3.683232 0.391414 0.000435 9 1 0 -2.210570 1.460121 0.005839 10 1 0 -0.041387 -1.248776 0.868493 11 1 0 -0.037457 -1.239719 -0.877526 12 1 0 0.031501 1.259469 -0.859146 13 1 0 0.042313 1.245297 0.881743 14 1 0 2.349737 1.571333 -0.019799 15 1 0 3.679433 -0.408980 -0.004057 16 1 0 2.197416 -1.461682 0.017535 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3877036 1.6782177 1.4890860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.3418233037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689027687 A.U. after 10 cycles Convg = 0.9665D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411321 0.001342791 -0.000529829 2 6 0.000158326 -0.000490927 0.000014421 3 6 0.001437884 -0.001030269 -0.000472067 4 6 -0.000582503 0.000922283 -0.000060216 5 6 0.000154494 -0.000716626 0.000393793 6 6 0.000390862 -0.000291615 -0.000371253 7 1 0.000447614 0.000283480 -0.000653118 8 1 0.000785449 -0.000502387 -0.000472492 9 1 0.000026907 -0.000415404 0.000277860 10 1 -0.000815113 0.000357430 0.000654859 11 1 -0.000786322 0.000405018 0.000344364 12 1 -0.000435545 -0.000200510 -0.000356372 13 1 0.000452342 0.000150210 0.000370099 14 1 -0.000131231 -0.000786359 0.000677622 15 1 -0.000698007 0.000139928 0.000655489 16 1 0.000006164 0.000832957 -0.000473162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437884 RMS 0.000576900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001719319 RMS 0.000554973 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.11D+00 RLast= 9.94D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00291 0.00630 0.00643 0.01570 0.01583 Eigenvalues --- 0.02872 0.02872 0.02875 0.02876 0.03870 Eigenvalues --- 0.03871 0.05328 0.05453 0.09678 0.09835 Eigenvalues --- 0.13033 0.13042 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16339 0.21830 0.21995 Eigenvalues --- 0.22006 0.25211 0.28952 0.31158 0.31628 Eigenvalues --- 0.31905 0.31965 0.32042 0.33084 0.33226 Eigenvalues --- 0.33396 0.33490 0.33574 0.33793 0.36911 Eigenvalues --- 0.56527 0.576481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.83249106D-05. Quartic linear search produced a step of -0.01719. Iteration 1 RMS(Cart)= 0.00917841 RMS(Int)= 0.00003014 Iteration 2 RMS(Cart)= 0.00004851 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48544 0.00172 0.00004 0.00288 0.00293 2.48837 R2 2.85732 0.00163 0.00045 0.00370 0.00416 2.86148 R3 2.03353 0.00067 -0.00004 0.00213 0.00209 2.03562 R4 2.02626 0.00090 -0.00002 0.00268 0.00266 2.02893 R5 2.02557 0.00050 -0.00017 0.00194 0.00178 2.02735 R6 2.89834 0.00059 0.00005 0.00180 0.00185 2.90019 R7 2.05228 0.00045 0.00001 0.00142 0.00143 2.05371 R8 2.05180 0.00059 -0.00001 0.00186 0.00185 2.05366 R9 2.85922 0.00069 -0.00006 0.00225 0.00219 2.86141 R10 2.05231 0.00045 -0.00001 0.00147 0.00146 2.05377 R11 2.05238 0.00054 -0.00001 0.00173 0.00171 2.05409 R12 2.48699 0.00070 -0.00008 0.00152 0.00144 2.48842 R13 2.03243 0.00104 0.00000 0.00308 0.00309 2.03552 R14 2.02600 0.00096 0.00000 0.00282 0.00282 2.02882 R15 2.02438 0.00095 -0.00001 0.00279 0.00278 2.02716 A1 2.22445 -0.00109 0.00057 -0.00621 -0.00564 2.21881 A2 2.07302 0.00003 -0.00060 0.00091 0.00031 2.07333 A3 1.98571 0.00106 0.00003 0.00530 0.00533 1.99104 A4 2.10985 0.00069 -0.00014 0.00445 0.00430 2.11416 A5 2.14654 -0.00029 0.00015 -0.00208 -0.00194 2.14460 A6 2.02679 -0.00040 0.00000 -0.00236 -0.00237 2.02442 A7 2.00276 -0.00006 0.00095 -0.00127 -0.00031 2.00245 A8 1.88328 0.00061 -0.00013 0.00707 0.00694 1.89022 A9 1.88627 0.00039 -0.00008 0.00468 0.00460 1.89086 A10 1.91024 -0.00043 -0.00034 -0.00286 -0.00320 1.90704 A11 1.90863 -0.00023 -0.00034 -0.00199 -0.00232 1.90631 A12 1.86787 -0.00028 -0.00015 -0.00588 -0.00605 1.86183 A13 1.99848 0.00151 0.00012 0.00611 0.00624 2.00471 A14 1.90800 -0.00045 -0.00005 -0.00171 -0.00176 1.90624 A15 1.90843 -0.00050 0.00002 -0.00247 -0.00245 1.90598 A16 1.89208 -0.00051 -0.00009 -0.00186 -0.00195 1.89013 A17 1.89213 -0.00050 -0.00009 -0.00204 -0.00213 1.89000 A18 1.85965 0.00039 0.00010 0.00173 0.00183 1.86148 A19 2.22104 -0.00054 -0.00007 -0.00214 -0.00221 2.21883 A20 1.99109 0.00030 0.00020 0.00081 0.00101 1.99210 A21 2.07105 0.00024 -0.00012 0.00133 0.00121 2.07226 A22 2.11307 0.00008 -0.00002 0.00055 0.00053 2.11360 A23 2.14502 0.00007 -0.00008 0.00063 0.00055 2.14557 A24 2.02510 -0.00016 0.00010 -0.00118 -0.00108 2.02401 D1 3.14122 0.00004 0.00009 0.00124 0.00134 -3.14062 D2 0.00061 -0.00002 0.00006 -0.00075 -0.00069 -0.00008 D3 -0.00058 0.00003 0.00001 0.00084 0.00085 0.00027 D4 -3.14119 -0.00004 -0.00003 -0.00115 -0.00118 3.14081 D5 0.00040 0.00001 -0.00001 -0.00225 -0.00226 -0.00185 D6 2.13480 -0.00012 0.00010 -0.00149 -0.00139 2.13341 D7 -2.13416 0.00006 -0.00017 -0.00233 -0.00250 -2.13666 D8 -3.14099 0.00002 0.00008 -0.00187 -0.00179 3.14041 D9 -1.00659 -0.00011 0.00019 -0.00111 -0.00092 -1.00751 D10 1.00763 0.00007 -0.00008 -0.00195 -0.00203 1.00560 D11 -3.13400 0.00002 0.00005 -0.00865 -0.00860 3.14059 D12 -1.00747 0.00005 -0.00003 -0.00810 -0.00813 -1.01560 D13 1.02227 -0.00001 0.00007 -0.00838 -0.00831 1.01396 D14 1.02944 -0.00041 -0.00019 -0.01482 -0.01500 1.01444 D15 -3.12722 -0.00037 -0.00026 -0.01427 -0.01453 3.14144 D16 -1.09747 -0.00043 -0.00016 -0.01455 -0.01471 -1.11218 D17 -1.01158 0.00030 0.00036 -0.00495 -0.00459 -1.01617 D18 1.11494 0.00034 0.00028 -0.00440 -0.00412 1.11082 D19 -3.13850 0.00028 0.00038 -0.00468 -0.00430 3.14039 D20 -0.02142 0.00006 -0.00011 0.00716 0.00705 -0.01437 D21 3.12169 0.00005 -0.00010 0.00669 0.00658 3.12828 D22 -2.15661 0.00000 -0.00005 0.00659 0.00653 -2.15008 D23 0.98650 -0.00001 -0.00005 0.00612 0.00607 0.99257 D24 2.11438 0.00007 -0.00007 0.00660 0.00652 2.12091 D25 -1.02569 0.00006 -0.00006 0.00613 0.00606 -1.01963 D26 -3.14022 0.00000 0.00000 -0.00019 -0.00018 -3.14041 D27 0.00172 -0.00001 -0.00001 -0.00038 -0.00039 0.00133 D28 -0.00021 0.00001 -0.00001 0.00030 0.00030 0.00009 D29 -3.14145 0.00000 -0.00002 0.00011 0.00009 -3.14136 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.021716 0.001800 NO RMS Displacement 0.009192 0.001200 NO Predicted change in Energy=-4.459979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044391 -1.943514 -2.128304 2 6 0 0.804756 -3.006246 -2.290723 3 6 0 -1.042205 -1.746800 -1.092202 4 6 0 -1.252414 -2.938324 -0.148047 5 6 0 -2.337435 -2.744223 0.890142 6 6 0 -3.086928 -1.675954 1.066407 7 1 0 0.182209 -1.101540 -2.785916 8 1 0 1.551290 -3.042117 -3.061536 9 1 0 0.724029 -3.879939 -1.673388 10 1 0 -0.799739 -0.863854 -0.506793 11 1 0 -1.973285 -1.531779 -1.609771 12 1 0 -1.494983 -3.820794 -0.734191 13 1 0 -0.320653 -3.153895 0.368551 14 1 0 -2.483919 -3.592172 1.538048 15 1 0 -3.831919 -1.642488 1.838740 16 1 0 -2.998435 -0.795048 0.460666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316789 0.000000 3 C 1.514231 2.536518 0.000000 4 C 2.567639 2.971131 1.534714 0.000000 5 C 3.927499 4.478830 2.569467 1.514193 0.000000 6 C 4.481398 5.308973 2.974139 2.536517 1.316817 7 H 1.077203 2.064143 2.187285 3.519982 4.749780 8 H 2.085328 1.073663 3.504617 4.044743 5.552178 9 H 2.102046 1.072827 2.829778 2.668264 4.151398 10 H 2.123092 3.216622 1.086779 2.153379 2.802093 11 H 2.123539 3.217959 1.086748 2.152826 2.802176 12 H 2.799536 2.893972 2.152819 1.086811 2.123014 13 H 2.798672 2.891380 2.152755 1.086979 2.123040 14 H 4.748954 5.081159 3.521669 2.187930 1.077152 15 H 5.554623 6.356969 4.047691 3.504334 2.084980 16 H 4.156985 5.188814 2.672838 2.830680 2.102535 6 7 8 9 10 6 C 0.000000 7 H 5.085036 0.000000 8 H 6.357624 2.390855 0.000000 9 H 5.185308 3.041511 1.820237 0.000000 10 H 2.892352 2.493013 4.098643 3.574855 0.000000 11 H 2.902226 2.492906 4.100167 3.576787 1.743529 12 H 3.221301 3.796958 3.911860 2.410312 3.046075 13 H 3.213034 3.796800 3.909240 2.405829 2.498008 14 H 2.063481 5.657574 6.143423 4.548304 3.802836 15 H 1.073606 6.147624 7.412867 6.172349 3.911766 16 H 1.072729 4.555296 6.176991 5.284645 2.403118 11 12 13 14 15 11 H 0.000000 12 H 2.496998 0.000000 13 H 3.045687 1.743515 0.000000 14 H 3.796673 2.488641 2.497906 0.000000 15 H 3.919056 4.101983 4.095705 2.389306 0.000000 16 H 2.424956 3.583739 3.569756 3.041279 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865928 0.613096 0.002251 2 6 0 -2.611505 -0.472255 -0.005593 3 6 0 -0.353310 0.682885 0.005657 4 6 0 0.352348 -0.679971 0.001646 5 6 0 1.865085 -0.613603 0.003658 6 6 0 2.613177 0.470029 -0.006701 7 1 0 -2.350279 1.575257 0.006274 8 1 0 -3.683325 -0.409425 -0.008239 9 1 0 -2.198584 -1.462421 -0.010653 10 1 0 -0.036042 1.253504 -0.863149 11 1 0 -0.038972 1.246006 0.880361 12 1 0 0.034679 -1.249888 0.870806 13 1 0 0.036799 -1.243423 -0.872696 14 1 0 2.348228 -1.576269 0.013893 15 1 0 3.684759 0.404163 -0.005147 16 1 0 2.203535 1.461410 -0.016955 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617612 1.6755209 1.4865241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1478660596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689067499 A.U. after 12 cycles Convg = 0.5311D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151391 0.000154172 -0.000210563 2 6 -0.000145307 0.000210931 0.000134161 3 6 -0.000066923 -0.000089384 0.000106945 4 6 0.000107786 -0.000221302 0.000120876 5 6 -0.000211468 0.000235999 0.000132817 6 6 0.000126374 -0.000263457 -0.000069870 7 1 0.000027540 -0.000297396 0.000117659 8 1 -0.000164926 -0.000032640 0.000141875 9 1 0.000052524 0.000159267 -0.000209043 10 1 0.000059314 -0.000032940 -0.000040125 11 1 0.000018532 0.000014982 -0.000034288 12 1 -0.000021540 0.000074136 0.000034134 13 1 -0.000145262 -0.000005911 0.000006673 14 1 0.000109254 0.000198995 -0.000167811 15 1 0.000085618 0.000042888 -0.000126629 16 1 0.000017091 -0.000148340 0.000063189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297396 RMS 0.000134843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447510 RMS 0.000131468 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.93D-01 RLast= 3.95D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00299 0.00608 0.00643 0.01570 0.01581 Eigenvalues --- 0.02872 0.02872 0.02875 0.02882 0.03842 Eigenvalues --- 0.03862 0.05306 0.05504 0.09733 0.09804 Eigenvalues --- 0.13008 0.13069 0.15336 0.15997 0.16000 Eigenvalues --- 0.16000 0.16099 0.16236 0.21017 0.21992 Eigenvalues --- 0.22997 0.25087 0.28908 0.30793 0.31793 Eigenvalues --- 0.31912 0.31978 0.32023 0.33133 0.33362 Eigenvalues --- 0.33412 0.33566 0.33759 0.35881 0.36751 Eigenvalues --- 0.57524 0.587281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.19260664D-06. Quartic linear search produced a step of -0.09563. Iteration 1 RMS(Cart)= 0.00570387 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48837 -0.00043 -0.00028 -0.00030 -0.00058 2.48779 R2 2.86148 -0.00006 -0.00040 0.00032 -0.00008 2.86140 R3 2.03562 -0.00030 -0.00020 -0.00053 -0.00073 2.03489 R4 2.02893 -0.00022 -0.00025 -0.00022 -0.00048 2.02845 R5 2.02735 -0.00025 -0.00017 -0.00042 -0.00059 2.02676 R6 2.90019 0.00005 -0.00018 0.00042 0.00025 2.90044 R7 2.05371 -0.00004 -0.00014 0.00007 -0.00007 2.05364 R8 2.05366 0.00000 -0.00018 0.00024 0.00006 2.05372 R9 2.86141 -0.00020 -0.00021 -0.00023 -0.00044 2.86098 R10 2.05377 -0.00007 -0.00014 -0.00003 -0.00017 2.05360 R11 2.05409 -0.00012 -0.00016 -0.00013 -0.00029 2.05380 R12 2.48842 -0.00045 -0.00014 -0.00052 -0.00065 2.48777 R13 2.03552 -0.00027 -0.00030 -0.00033 -0.00062 2.03490 R14 2.02882 -0.00015 -0.00027 -0.00003 -0.00030 2.02852 R15 2.02716 -0.00016 -0.00027 -0.00004 -0.00031 2.02685 A1 2.21881 -0.00004 0.00054 -0.00110 -0.00056 2.21825 A2 2.07333 -0.00009 -0.00003 -0.00036 -0.00039 2.07294 A3 1.99104 0.00013 -0.00051 0.00146 0.00095 1.99199 A4 2.11416 -0.00001 -0.00041 0.00059 0.00018 2.11434 A5 2.14460 0.00009 0.00019 0.00017 0.00035 2.14496 A6 2.02442 -0.00007 0.00023 -0.00076 -0.00054 2.02389 A7 2.00245 0.00025 0.00003 0.00077 0.00080 2.00326 A8 1.89022 -0.00010 -0.00066 0.00043 -0.00023 1.88999 A9 1.89086 -0.00012 -0.00044 0.00010 -0.00034 1.89053 A10 1.90704 -0.00006 0.00031 -0.00055 -0.00025 1.90679 A11 1.90631 -0.00003 0.00022 -0.00013 0.00009 1.90640 A12 1.86183 0.00004 0.00058 -0.00073 -0.00015 1.86168 A13 2.00471 -0.00035 -0.00060 -0.00075 -0.00135 2.00337 A14 1.90624 0.00011 0.00017 0.00022 0.00038 1.90662 A15 1.90598 0.00014 0.00023 0.00041 0.00065 1.90663 A16 1.89013 0.00008 0.00019 -0.00029 -0.00010 1.89003 A17 1.89000 0.00007 0.00020 -0.00021 -0.00001 1.88999 A18 1.86148 -0.00004 -0.00017 0.00072 0.00055 1.86203 A19 2.21883 -0.00016 0.00021 -0.00094 -0.00073 2.21810 A20 1.99210 0.00002 -0.00010 0.00005 -0.00004 1.99205 A21 2.07226 0.00014 -0.00012 0.00089 0.00077 2.07303 A22 2.11360 0.00010 -0.00005 0.00066 0.00061 2.11421 A23 2.14557 -0.00010 -0.00005 -0.00043 -0.00049 2.14509 A24 2.02401 -0.00001 0.00010 -0.00023 -0.00012 2.02389 D1 -3.14062 -0.00004 -0.00013 -0.00131 -0.00144 3.14112 D2 -0.00008 0.00002 0.00007 0.00026 0.00032 0.00025 D3 0.00027 -0.00002 -0.00008 -0.00023 -0.00031 -0.00004 D4 3.14081 0.00004 0.00011 0.00134 0.00145 -3.14092 D5 -0.00185 0.00002 0.00022 0.00092 0.00114 -0.00072 D6 2.13341 0.00004 0.00013 0.00106 0.00119 2.13460 D7 -2.13666 -0.00002 0.00024 0.00048 0.00072 -2.13594 D8 3.14041 0.00000 0.00017 -0.00012 0.00006 3.14047 D9 -1.00751 0.00002 0.00009 0.00002 0.00011 -1.00740 D10 1.00560 -0.00004 0.00019 -0.00056 -0.00036 1.00524 D11 3.14059 0.00002 0.00082 0.00384 0.00467 -3.13793 D12 -1.01560 -0.00004 0.00078 0.00311 0.00389 -1.01172 D13 1.01396 0.00006 0.00079 0.00433 0.00512 1.01909 D14 1.01444 0.00002 0.00143 0.00316 0.00460 1.01904 D15 3.14144 -0.00003 0.00139 0.00243 0.00382 -3.13793 D16 -1.11218 0.00006 0.00141 0.00365 0.00505 -1.10713 D17 -1.01617 0.00002 0.00044 0.00442 0.00486 -1.01131 D18 1.11082 -0.00003 0.00039 0.00369 0.00408 1.11491 D19 3.14039 0.00006 0.00041 0.00491 0.00532 -3.13748 D20 -0.01437 0.00003 -0.00067 0.00623 0.00556 -0.00881 D21 3.12828 0.00002 -0.00063 0.00542 0.00479 3.13307 D22 -2.15008 0.00007 -0.00062 0.00668 0.00606 -2.14402 D23 0.99257 0.00005 -0.00058 0.00587 0.00529 0.99786 D24 2.12091 0.00003 -0.00062 0.00609 0.00547 2.12637 D25 -1.01963 0.00001 -0.00058 0.00528 0.00470 -1.01493 D26 -3.14041 -0.00001 0.00002 -0.00060 -0.00058 -3.14099 D27 0.00133 0.00000 0.00004 -0.00036 -0.00033 0.00100 D28 0.00009 0.00000 -0.00003 0.00025 0.00022 0.00031 D29 -3.14136 0.00001 -0.00001 0.00048 0.00048 -3.14089 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.017398 0.001800 NO RMS Displacement 0.005705 0.001200 NO Predicted change in Energy=-2.544601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044459 -1.942412 -2.127234 2 6 0 0.801478 -3.006528 -2.293686 3 6 0 -1.039122 -1.745945 -1.087991 4 6 0 -1.249586 -2.938337 -0.144776 5 6 0 -2.336364 -2.743976 0.891187 6 6 0 -3.089477 -1.677678 1.061261 7 1 0 0.182567 -1.100247 -2.783903 8 1 0 1.545179 -3.043312 -3.066840 9 1 0 0.719928 -3.881409 -1.678687 10 1 0 -0.793640 -0.864385 -0.501820 11 1 0 -1.970983 -1.528193 -1.603077 12 1 0 -1.491397 -3.820622 -0.731339 13 1 0 -0.318899 -3.153633 0.373547 14 1 0 -2.480792 -3.589751 1.541842 15 1 0 -3.836086 -1.642630 1.831741 16 1 0 -3.002504 -0.799628 0.451459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 C 1.514190 2.535858 0.000000 4 C 2.568376 2.971418 1.534844 0.000000 5 C 3.927046 4.478661 2.568278 1.513963 0.000000 6 C 4.478632 5.306698 2.971179 2.535544 1.316471 7 H 1.076815 2.063316 2.187593 3.520600 4.749016 8 H 2.084946 1.073411 3.503942 4.044773 5.551753 9 H 2.101704 1.072516 2.829025 2.668568 4.151980 10 H 2.122858 3.216203 1.086741 2.153286 2.802379 11 H 2.123281 3.216979 1.086782 2.153035 2.798747 12 H 2.799116 2.891531 2.153146 1.086718 2.122670 13 H 2.802318 2.896725 2.153230 1.086825 2.122719 14 H 4.748972 5.081803 3.520520 2.187439 1.076822 15 H 5.551755 6.355026 4.044567 3.503635 2.084891 16 H 4.152060 5.184256 2.668388 2.828833 2.101808 6 7 8 9 10 6 C 0.000000 7 H 5.081829 0.000000 8 H 6.355015 2.390035 0.000000 9 H 5.184141 3.040579 1.819454 0.000000 10 H 2.894052 2.493294 4.098430 3.574681 0.000000 11 H 2.893454 2.493043 4.098973 3.575520 1.743429 12 H 3.218615 3.796790 3.908909 2.406475 3.046126 13 H 3.213642 3.799651 3.914488 2.412568 2.496458 14 H 2.063366 5.657135 6.143858 4.549889 3.801402 15 H 1.073448 6.143933 7.410534 6.171912 3.912499 16 H 1.072565 4.550013 6.172031 5.281232 2.406660 11 12 13 14 15 11 H 0.000000 12 H 2.499032 0.000000 13 H 3.046059 1.743674 0.000000 14 H 3.794792 2.489891 2.495775 0.000000 15 H 3.910202 4.100072 4.096348 2.390009 0.000000 16 H 2.411631 3.578948 3.570595 3.040708 1.819530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865268 0.613445 -0.001342 2 6 0 2.611220 -0.471303 0.000739 3 6 0 0.352615 0.681640 -0.000616 4 6 0 -0.352753 -0.681517 0.001959 5 6 0 -1.865182 -0.613516 -0.002347 6 6 0 -2.611104 0.471233 0.001329 7 1 0 2.349334 1.575320 -0.004258 8 1 0 3.682772 -0.408162 -0.000464 9 1 0 2.199268 -1.461546 0.003055 10 1 0 0.037282 1.249888 0.870398 11 1 0 0.035748 1.246960 -0.873028 12 1 0 -0.034486 -1.251078 -0.867100 13 1 0 -0.039203 -1.245390 0.876558 14 1 0 -2.349180 -1.575415 -0.008872 15 1 0 -3.682683 0.407981 -0.001783 16 1 0 -2.199242 1.461552 0.007164 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3596744 1.6767039 1.4874025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1910845742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689069900 A.U. after 13 cycles Convg = 0.3024D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075061 0.000030411 -0.000005547 2 6 -0.000027814 -0.000033970 -0.000024778 3 6 0.000015014 -0.000002680 -0.000000155 4 6 0.000052445 -0.000026873 -0.000023584 5 6 -0.000025308 0.000013693 0.000022889 6 6 -0.000094124 0.000019691 0.000012497 7 1 0.000010044 -0.000005715 0.000035291 8 1 0.000008005 0.000011062 0.000017489 9 1 0.000036890 0.000007027 0.000005509 10 1 0.000013183 -0.000007185 0.000011835 11 1 0.000049800 -0.000033939 -0.000032329 12 1 -0.000003014 0.000021296 -0.000009405 13 1 -0.000017769 -0.000023640 -0.000046061 14 1 0.000038347 0.000046175 0.000014712 15 1 0.000015364 0.000008242 -0.000029279 16 1 0.000003999 -0.000023596 0.000050916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094124 RMS 0.000030344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101636 RMS 0.000029431 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.43D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00350 0.00472 0.00645 0.01572 0.01625 Eigenvalues --- 0.02864 0.02872 0.02875 0.02998 0.03853 Eigenvalues --- 0.03862 0.05426 0.05613 0.09761 0.09799 Eigenvalues --- 0.12958 0.13062 0.15304 0.15935 0.16000 Eigenvalues --- 0.16013 0.16078 0.16374 0.21329 0.22029 Eigenvalues --- 0.23614 0.25211 0.28927 0.31343 0.31860 Eigenvalues --- 0.31927 0.31988 0.32132 0.33134 0.33351 Eigenvalues --- 0.33445 0.33570 0.33818 0.35425 0.36822 Eigenvalues --- 0.57620 0.597721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.53753045D-07. Quartic linear search produced a step of -0.05475. Iteration 1 RMS(Cart)= 0.00205181 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 0.00002 0.00003 -0.00009 -0.00006 2.48773 R2 2.86140 -0.00005 0.00000 -0.00015 -0.00015 2.86126 R3 2.03489 -0.00002 0.00004 -0.00024 -0.00020 2.03468 R4 2.02845 -0.00001 0.00003 -0.00012 -0.00009 2.02836 R5 2.02676 -0.00001 0.00003 -0.00015 -0.00012 2.02664 R6 2.90044 -0.00003 -0.00001 0.00000 -0.00002 2.90042 R7 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R8 2.05372 -0.00003 0.00000 -0.00006 -0.00007 2.05365 R9 2.86098 0.00010 0.00002 0.00022 0.00024 2.86121 R10 2.05360 -0.00001 0.00001 -0.00007 -0.00006 2.05354 R11 2.05380 -0.00003 0.00002 -0.00016 -0.00014 2.05366 R12 2.48777 0.00005 0.00004 -0.00008 -0.00004 2.48773 R13 2.03490 -0.00003 0.00003 -0.00023 -0.00019 2.03471 R14 2.02852 -0.00003 0.00002 -0.00014 -0.00012 2.02840 R15 2.02685 -0.00005 0.00002 -0.00019 -0.00017 2.02668 A1 2.21825 0.00004 0.00003 -0.00006 -0.00003 2.21822 A2 2.07294 -0.00001 0.00002 -0.00012 -0.00010 2.07284 A3 1.99199 -0.00003 -0.00005 0.00019 0.00013 1.99212 A4 2.11434 -0.00002 -0.00001 -0.00001 -0.00002 2.11432 A5 2.14496 0.00003 -0.00002 0.00024 0.00022 2.14518 A6 2.02389 -0.00001 0.00003 -0.00024 -0.00021 2.02368 A7 2.00326 0.00005 -0.00004 0.00034 0.00030 2.00355 A8 1.88999 -0.00002 0.00001 -0.00014 -0.00012 1.88987 A9 1.89053 -0.00004 0.00002 -0.00033 -0.00032 1.89021 A10 1.90679 -0.00002 0.00001 -0.00018 -0.00016 1.90663 A11 1.90640 0.00000 -0.00001 0.00009 0.00009 1.90649 A12 1.86168 0.00002 0.00001 0.00021 0.00021 1.86189 A13 2.00337 0.00002 0.00007 -0.00015 -0.00008 2.00329 A14 1.90662 -0.00001 -0.00002 0.00003 0.00001 1.90663 A15 1.90663 -0.00002 -0.00004 -0.00001 -0.00005 1.90658 A16 1.89003 0.00000 0.00001 0.00009 0.00010 1.89013 A17 1.88999 0.00000 0.00000 0.00004 0.00004 1.89003 A18 1.86203 0.00000 -0.00003 0.00002 -0.00001 1.86202 A19 2.21810 0.00010 0.00004 0.00020 0.00024 2.21834 A20 1.99205 -0.00005 0.00000 -0.00020 -0.00020 1.99185 A21 2.07303 -0.00005 -0.00004 0.00000 -0.00004 2.07299 A22 2.11421 0.00001 -0.00003 0.00021 0.00018 2.11439 A23 2.14509 0.00001 0.00003 -0.00006 -0.00004 2.14505 A24 2.02389 -0.00002 0.00001 -0.00015 -0.00014 2.02375 D1 3.14112 0.00003 0.00008 0.00078 0.00086 -3.14120 D2 0.00025 -0.00002 -0.00002 -0.00022 -0.00024 0.00001 D3 -0.00004 0.00001 0.00002 -0.00007 -0.00005 -0.00009 D4 -3.14092 -0.00004 -0.00008 -0.00106 -0.00114 3.14112 D5 -0.00072 -0.00001 -0.00006 -0.00056 -0.00062 -0.00134 D6 2.13460 -0.00001 -0.00007 -0.00066 -0.00072 2.13388 D7 -2.13594 -0.00002 -0.00004 -0.00066 -0.00070 -2.13664 D8 3.14047 0.00001 0.00000 0.00026 0.00025 3.14072 D9 -1.00740 0.00001 -0.00001 0.00016 0.00015 -1.00725 D10 1.00524 0.00000 0.00002 0.00015 0.00017 1.00541 D11 -3.13793 -0.00001 -0.00026 -0.00268 -0.00293 -3.14086 D12 -1.01172 0.00000 -0.00021 -0.00265 -0.00286 -1.01457 D13 1.01909 -0.00002 -0.00028 -0.00261 -0.00289 1.01619 D14 1.01904 -0.00001 -0.00025 -0.00260 -0.00286 1.01618 D15 -3.13793 0.00001 -0.00021 -0.00257 -0.00278 -3.14071 D16 -1.10713 -0.00001 -0.00028 -0.00254 -0.00281 -1.10994 D17 -1.01131 -0.00002 -0.00027 -0.00280 -0.00307 -1.01438 D18 1.11491 -0.00001 -0.00022 -0.00277 -0.00300 1.11191 D19 -3.13748 -0.00003 -0.00029 -0.00274 -0.00303 -3.14051 D20 -0.00881 0.00002 -0.00030 0.00389 0.00358 -0.00523 D21 3.13307 0.00002 -0.00026 0.00413 0.00387 3.13693 D22 -2.14402 0.00001 -0.00033 0.00389 0.00356 -2.14046 D23 0.99786 0.00002 -0.00029 0.00413 0.00384 1.00170 D24 2.12637 0.00001 -0.00030 0.00380 0.00350 2.12987 D25 -1.01493 0.00002 -0.00026 0.00404 0.00378 -1.01115 D26 -3.14099 0.00000 0.00003 -0.00007 -0.00004 -3.14103 D27 0.00100 -0.00002 0.00002 -0.00059 -0.00057 0.00043 D28 0.00031 -0.00001 -0.00001 -0.00032 -0.00033 -0.00003 D29 -3.14089 -0.00003 -0.00003 -0.00084 -0.00086 3.14144 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-4.849766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044570 -1.942326 -2.127155 2 6 0 0.802256 -3.005991 -2.293203 3 6 0 -1.039681 -1.746563 -1.088592 4 6 0 -1.250938 -2.939234 -0.145925 5 6 0 -2.335921 -2.743485 0.891843 6 6 0 -3.089434 -1.677442 1.061572 7 1 0 0.183257 -1.099861 -2.783141 8 1 0 1.546937 -3.042006 -3.065380 9 1 0 0.721141 -3.880923 -1.678328 10 1 0 -0.794554 -0.865309 -0.501804 11 1 0 -1.971018 -1.528630 -1.604474 12 1 0 -1.495173 -3.820647 -0.732740 13 1 0 -0.319929 -3.156542 0.370823 14 1 0 -2.478267 -3.588019 1.544396 15 1 0 -3.834541 -1.641415 1.833369 16 1 0 -3.003945 -0.800293 0.450422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316451 0.000000 3 C 1.514112 2.535740 0.000000 4 C 2.568548 2.971677 1.534835 0.000000 5 C 3.927205 4.479016 2.568310 1.514090 0.000000 6 C 4.478853 5.307053 2.971443 2.535791 1.316448 7 H 1.076708 2.063137 2.187532 3.520670 4.749028 8 H 2.084867 1.073361 3.503777 4.044983 5.552055 9 H 2.101750 1.072454 2.829094 2.669107 4.152730 10 H 2.122701 3.215810 1.086746 2.153161 2.801001 11 H 2.122954 3.216829 1.086746 2.153064 2.800111 12 H 2.800588 2.894286 2.153121 1.086689 2.122830 13 H 2.801263 2.894650 2.153132 1.086751 2.122805 14 H 4.749031 5.082101 3.520386 2.187337 1.076720 15 H 5.551918 6.355356 4.044769 3.503847 2.084920 16 H 4.152299 5.184568 2.668769 2.829087 2.101690 6 7 8 9 10 6 C 0.000000 7 H 5.081921 0.000000 8 H 6.355289 2.389814 0.000000 9 H 5.184868 3.040434 1.819241 0.000000 10 H 2.893126 2.493116 4.097867 3.574279 0.000000 11 H 2.894961 2.492789 4.098848 3.575815 1.743544 12 H 3.217849 3.797888 3.911768 2.410356 3.046018 13 H 3.214814 3.798766 3.912263 2.409891 2.497298 14 H 2.063237 5.657050 6.144138 4.550599 3.799339 15 H 1.073384 6.143952 7.410783 6.172653 3.911125 16 H 1.072475 4.550157 6.172250 5.281867 2.406735 11 12 13 14 15 11 H 0.000000 12 H 2.497937 0.000000 13 H 3.045979 1.743584 0.000000 14 H 3.796547 2.491172 2.494367 0.000000 15 H 3.912059 4.099587 4.097212 2.390032 0.000000 16 H 2.412470 3.577542 3.572420 3.040482 1.819318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865304 -0.613480 0.001036 2 6 0 2.611409 0.471124 -0.001603 3 6 0 0.352716 -0.681383 0.001380 4 6 0 -0.352798 0.681689 0.000126 5 6 0 -1.865346 0.613383 0.001472 6 6 0 -2.611292 -0.471325 -0.001937 7 1 0 2.349270 -1.575287 0.002781 8 1 0 3.682900 0.407796 -0.001945 9 1 0 2.199859 1.461466 -0.003870 10 1 0 0.036759 -1.248990 -0.869832 11 1 0 0.036723 -1.247250 0.873711 12 1 0 -0.036179 1.249621 0.870814 13 1 0 -0.037701 1.247195 -0.872768 14 1 0 -2.349309 1.575200 0.005155 15 1 0 -3.682819 -0.408223 -0.001071 16 1 0 -2.199458 -1.461568 -0.005820 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3611183 1.6764837 1.4872534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1889084558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070433 A.U. after 13 cycles Convg = 0.2052D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016403 -0.000041262 0.000079342 2 6 0.000048034 -0.000019453 -0.000006363 3 6 -0.000005819 0.000033688 -0.000009070 4 6 0.000011015 0.000039314 -0.000022449 5 6 0.000056307 -0.000003002 -0.000013690 6 6 -0.000034599 0.000034585 0.000004201 7 1 -0.000023661 0.000047944 -0.000029344 8 1 0.000016738 0.000006985 -0.000034887 9 1 -0.000022638 -0.000039504 0.000020547 10 1 -0.000003798 0.000000142 0.000002042 11 1 0.000003728 -0.000004663 0.000001412 12 1 -0.000003828 -0.000012412 -0.000019587 13 1 0.000001938 -0.000018570 -0.000001067 14 1 -0.000007641 -0.000031315 0.000035335 15 1 -0.000011797 -0.000015073 0.000011152 16 1 -0.000007577 0.000022599 -0.000017576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079342 RMS 0.000026048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068854 RMS 0.000021743 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.10D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00243 0.00394 0.00649 0.01571 0.01736 Eigenvalues --- 0.02855 0.02873 0.02879 0.03376 0.03861 Eigenvalues --- 0.03875 0.05428 0.05616 0.09754 0.09813 Eigenvalues --- 0.12989 0.13065 0.15555 0.15994 0.16006 Eigenvalues --- 0.16045 0.16184 0.16540 0.21444 0.22474 Eigenvalues --- 0.23804 0.25211 0.28998 0.31330 0.31815 Eigenvalues --- 0.31965 0.31974 0.32255 0.33151 0.33388 Eigenvalues --- 0.33428 0.33559 0.33854 0.36659 0.38634 Eigenvalues --- 0.57610 0.621351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.51183771D-07. Quartic linear search produced a step of 0.11120. Iteration 1 RMS(Cart)= 0.00189222 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00007 -0.00001 0.00009 0.00008 2.48782 R2 2.86126 -0.00001 -0.00002 -0.00006 -0.00007 2.86118 R3 2.03468 0.00005 -0.00002 0.00007 0.00005 2.03473 R4 2.02836 0.00004 -0.00001 0.00007 0.00006 2.02842 R5 2.02664 0.00005 -0.00001 0.00008 0.00006 2.02671 R6 2.90042 -0.00003 0.00000 -0.00008 -0.00008 2.90034 R7 2.05365 0.00000 0.00000 0.00001 0.00001 2.05366 R8 2.05365 0.00000 -0.00001 -0.00001 -0.00002 2.05363 R9 2.86121 0.00002 0.00003 0.00010 0.00013 2.86134 R10 2.05354 0.00002 -0.00001 0.00006 0.00005 2.05359 R11 2.05366 0.00000 -0.00002 -0.00003 -0.00005 2.05361 R12 2.48773 0.00006 0.00000 0.00007 0.00006 2.48779 R13 2.03471 0.00005 -0.00002 0.00007 0.00005 2.03476 R14 2.02840 0.00002 -0.00001 0.00001 0.00000 2.02840 R15 2.02668 0.00003 -0.00002 0.00004 0.00002 2.02670 A1 2.21822 0.00004 0.00000 0.00013 0.00013 2.21835 A2 2.07284 0.00001 -0.00001 0.00001 -0.00001 2.07283 A3 1.99212 -0.00005 0.00001 -0.00014 -0.00012 1.99200 A4 2.11432 -0.00001 0.00000 -0.00004 -0.00004 2.11429 A5 2.14518 -0.00001 0.00002 0.00005 0.00008 2.14526 A6 2.02368 0.00002 -0.00002 -0.00002 -0.00004 2.02364 A7 2.00355 -0.00004 0.00003 -0.00004 -0.00001 2.00355 A8 1.88987 0.00002 -0.00001 0.00011 0.00010 1.88997 A9 1.89021 0.00001 -0.00004 -0.00008 -0.00012 1.89009 A10 1.90663 0.00001 -0.00002 -0.00004 -0.00006 1.90656 A11 1.90649 0.00001 0.00001 0.00003 0.00003 1.90653 A12 1.86189 0.00000 0.00002 0.00004 0.00006 1.86195 A13 2.00329 0.00002 -0.00001 0.00005 0.00004 2.00333 A14 1.90663 -0.00001 0.00000 -0.00004 -0.00004 1.90659 A15 1.90658 0.00000 -0.00001 0.00003 0.00002 1.90660 A16 1.89013 -0.00001 0.00001 -0.00001 0.00000 1.89013 A17 1.89003 -0.00001 0.00000 0.00000 0.00001 1.89004 A18 1.86202 0.00000 0.00000 -0.00004 -0.00004 1.86198 A19 2.21834 0.00003 0.00003 0.00014 0.00017 2.21850 A20 1.99185 -0.00001 -0.00002 -0.00007 -0.00010 1.99176 A21 2.07299 -0.00002 0.00000 -0.00007 -0.00007 2.07292 A22 2.11439 -0.00002 0.00002 -0.00006 -0.00004 2.11435 A23 2.14505 0.00002 0.00000 0.00007 0.00007 2.14512 A24 2.02375 0.00001 -0.00002 -0.00002 -0.00003 2.02372 D1 -3.14120 -0.00001 0.00010 -0.00054 -0.00045 3.14154 D2 0.00001 0.00001 -0.00003 0.00015 0.00013 0.00014 D3 -0.00009 0.00000 -0.00001 0.00008 0.00007 -0.00002 D4 3.14112 0.00002 -0.00013 0.00078 0.00065 -3.14142 D5 -0.00134 0.00001 -0.00007 0.00054 0.00047 -0.00087 D6 2.13388 0.00000 -0.00008 0.00054 0.00046 2.13434 D7 -2.13664 0.00001 -0.00008 0.00060 0.00052 -2.13612 D8 3.14072 0.00000 0.00003 -0.00006 -0.00003 3.14069 D9 -1.00725 -0.00001 0.00002 -0.00006 -0.00004 -1.00729 D10 1.00541 0.00000 0.00002 0.00000 0.00002 1.00543 D11 -3.14086 0.00000 -0.00033 -0.00009 -0.00041 -3.14128 D12 -1.01457 0.00001 -0.00032 -0.00009 -0.00041 -1.01498 D13 1.01619 0.00000 -0.00032 -0.00015 -0.00047 1.01572 D14 1.01618 0.00000 -0.00032 -0.00017 -0.00049 1.01569 D15 -3.14071 0.00001 -0.00031 -0.00018 -0.00049 -3.14120 D16 -1.10994 0.00000 -0.00031 -0.00023 -0.00055 -1.11049 D17 -1.01438 0.00000 -0.00034 -0.00021 -0.00055 -1.01493 D18 1.11191 0.00000 -0.00033 -0.00021 -0.00055 1.11136 D19 -3.14051 -0.00001 -0.00034 -0.00027 -0.00060 -3.14111 D20 -0.00523 0.00001 0.00040 0.00385 0.00425 -0.00098 D21 3.13693 0.00001 0.00043 0.00323 0.00366 3.14059 D22 -2.14046 0.00001 0.00040 0.00387 0.00426 -2.13620 D23 1.00170 0.00000 0.00043 0.00325 0.00368 1.00537 D24 2.12987 0.00002 0.00039 0.00392 0.00431 2.13418 D25 -1.01115 0.00001 0.00042 0.00330 0.00372 -1.00743 D26 -3.14103 -0.00001 0.00000 -0.00062 -0.00062 3.14154 D27 0.00043 0.00000 -0.00006 -0.00026 -0.00032 0.00011 D28 -0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00003 D29 3.14144 0.00001 -0.00010 0.00039 0.00029 -3.14146 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006852 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-1.809852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045165 -1.942104 -2.126631 2 6 0 0.801860 -3.006364 -2.293734 3 6 0 -1.038792 -1.746095 -1.087865 4 6 0 -1.250746 -2.939049 -0.145780 5 6 0 -2.335115 -2.742890 0.892652 6 6 0 -3.090702 -1.678007 1.060688 7 1 0 0.184242 -1.099347 -2.782199 8 1 0 1.546155 -3.042498 -3.066324 9 1 0 0.719974 -3.881882 -1.679737 10 1 0 -0.793062 -0.865311 -0.500611 11 1 0 -1.969981 -1.527327 -1.603634 12 1 0 -1.496078 -3.819911 -0.733014 13 1 0 -0.319730 -3.157568 0.370389 14 1 0 -2.475433 -3.586384 1.547032 15 1 0 -3.835428 -1.641976 1.832853 16 1 0 -3.007571 -0.801974 0.447599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316496 0.000000 3 C 1.514073 2.535823 0.000000 4 C 2.568473 2.971773 1.534793 0.000000 5 C 3.927221 4.479184 2.568366 1.514158 0.000000 6 C 4.479109 5.307422 2.971743 2.535987 1.316482 7 H 1.076732 2.063193 2.187433 3.520568 4.748992 8 H 2.084913 1.073394 3.503843 4.045112 5.552253 9 H 2.101861 1.072488 2.829339 2.669400 4.153078 10 H 2.122746 3.216081 1.086752 2.153083 2.800788 11 H 2.122824 3.216659 1.086734 2.153044 2.800422 12 H 2.800671 2.894516 2.153078 1.086716 2.122910 13 H 2.801001 2.894543 2.153093 1.086725 2.122850 14 H 4.748987 5.082181 3.520410 2.187353 1.076747 15 H 5.552170 6.355684 4.045072 3.503993 2.084928 16 H 4.152801 5.185172 2.669289 2.829421 2.101768 6 7 8 9 10 6 C 0.000000 7 H 5.082115 0.000000 8 H 6.355668 2.389848 0.000000 9 H 5.185388 3.040548 1.819275 0.000000 10 H 2.894353 2.493099 4.098166 3.574818 0.000000 11 H 2.894363 2.492561 4.098587 3.575693 1.743578 12 H 3.216823 3.797908 3.912018 2.410604 3.045965 13 H 3.216194 3.798562 3.912258 2.410110 2.497424 14 H 2.063247 5.656984 6.144269 4.550823 3.798349 15 H 1.073383 6.144176 7.411129 6.173099 3.912065 16 H 1.072485 4.550571 6.172846 5.282612 2.409805 11 12 13 14 15 11 H 0.000000 12 H 2.497700 0.000000 13 H 3.045945 1.743557 0.000000 14 H 3.797617 2.492445 2.493076 0.000000 15 H 3.911838 4.098735 4.098286 2.389979 0.000000 16 H 2.410454 3.575808 3.574812 3.040537 1.819308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865315 -0.613458 0.000335 2 6 0 2.611557 0.471108 -0.000443 3 6 0 0.352767 -0.681397 0.000144 4 6 0 -0.352750 0.681627 0.000105 5 6 0 -1.865368 0.613354 0.000347 6 6 0 -2.611536 -0.471247 -0.000449 7 1 0 2.349198 -1.575335 0.001250 8 1 0 3.683072 0.407630 -0.000163 9 1 0 2.200171 1.461558 -0.001210 10 1 0 0.036985 -1.248078 -0.871742 11 1 0 0.036647 -1.248154 0.871836 12 1 0 -0.036694 1.248469 0.871740 13 1 0 -0.037054 1.248249 -0.871816 14 1 0 -2.349231 1.575258 0.001301 15 1 0 -3.683048 -0.407903 -0.000131 16 1 0 -2.199951 -1.461611 -0.001293 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618156 1.6763073 1.4871247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1836635613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070633 A.U. after 8 cycles Convg = 0.9377D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004514 -0.000073856 0.000022632 2 6 0.000004324 -0.000006765 -0.000025793 3 6 -0.000006415 0.000034075 0.000009797 4 6 -0.000012575 0.000037132 0.000008799 5 6 0.000030251 -0.000019049 -0.000033345 6 6 -0.000005029 0.000006213 -0.000021051 7 1 -0.000000128 0.000038536 -0.000010305 8 1 0.000008389 0.000014076 -0.000009111 9 1 -0.000011516 -0.000005696 0.000026643 10 1 -0.000011948 0.000000603 -0.000001080 11 1 -0.000001809 0.000004236 -0.000002283 12 1 -0.000007739 -0.000011598 -0.000003602 13 1 0.000010417 -0.000008864 0.000005494 14 1 -0.000005245 -0.000016487 0.000026137 15 1 -0.000003569 -0.000011981 0.000019343 16 1 0.000008077 0.000019427 -0.000012273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073856 RMS 0.000019389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042397 RMS 0.000012781 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.10D+00 RLast= 1.00D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00191 0.00393 0.00653 0.01574 0.01779 Eigenvalues --- 0.02863 0.02878 0.02888 0.03653 0.03862 Eigenvalues --- 0.03880 0.05422 0.05656 0.09754 0.09832 Eigenvalues --- 0.12958 0.13077 0.15445 0.15999 0.16016 Eigenvalues --- 0.16084 0.16307 0.16660 0.21522 0.23086 Eigenvalues --- 0.23790 0.25537 0.28981 0.31766 0.31896 Eigenvalues --- 0.31964 0.32088 0.33028 0.33166 0.33420 Eigenvalues --- 0.33521 0.33648 0.34276 0.36489 0.37111 Eigenvalues --- 0.57606 0.600911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.37284906D-08. Quartic linear search produced a step of 0.11637. Iteration 1 RMS(Cart)= 0.00055367 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 0.00000 0.00001 -0.00001 0.00000 2.48782 R2 2.86118 0.00001 -0.00001 0.00002 0.00001 2.86119 R3 2.03473 0.00004 0.00001 0.00009 0.00010 2.03482 R4 2.02842 0.00001 0.00001 0.00002 0.00003 2.02845 R5 2.02671 0.00002 0.00001 0.00005 0.00005 2.02676 R6 2.90034 0.00000 -0.00001 -0.00001 -0.00002 2.90032 R7 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05366 R8 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R9 2.86134 -0.00003 0.00002 -0.00012 -0.00010 2.86124 R10 2.05359 0.00001 0.00001 0.00004 0.00005 2.05364 R11 2.05361 0.00001 -0.00001 0.00003 0.00003 2.05364 R12 2.48779 0.00001 0.00001 0.00000 0.00001 2.48780 R13 2.03476 0.00003 0.00001 0.00007 0.00008 2.03484 R14 2.02840 0.00002 0.00000 0.00004 0.00004 2.02844 R15 2.02670 0.00002 0.00000 0.00006 0.00006 2.02677 A1 2.21835 0.00001 0.00001 0.00007 0.00009 2.21843 A2 2.07283 0.00001 0.00000 0.00003 0.00003 2.07286 A3 1.99200 -0.00002 -0.00001 -0.00010 -0.00011 1.99189 A4 2.11429 0.00000 0.00000 -0.00004 -0.00004 2.11425 A5 2.14526 -0.00002 0.00001 -0.00009 -0.00008 2.14518 A6 2.02364 0.00002 0.00000 0.00013 0.00012 2.02376 A7 2.00355 -0.00004 0.00000 -0.00014 -0.00014 2.00340 A8 1.88997 0.00002 0.00001 0.00011 0.00013 1.89009 A9 1.89009 0.00001 -0.00001 -0.00001 -0.00003 1.89007 A10 1.90656 0.00001 -0.00001 0.00002 0.00001 1.90658 A11 1.90653 0.00002 0.00000 0.00006 0.00007 1.90660 A12 1.86195 -0.00001 0.00001 -0.00004 -0.00003 1.86192 A13 2.00333 0.00001 0.00000 0.00000 0.00001 2.00333 A14 1.90659 0.00000 0.00000 0.00003 0.00002 1.90662 A15 1.90660 0.00000 0.00000 0.00005 0.00005 1.90665 A16 1.89013 -0.00001 0.00000 -0.00007 -0.00007 1.89006 A17 1.89004 0.00000 0.00000 0.00001 0.00001 1.89004 A18 1.86198 0.00000 -0.00001 -0.00001 -0.00002 1.86196 A19 2.21850 -0.00002 0.00002 -0.00009 -0.00007 2.21844 A20 1.99176 0.00002 -0.00001 0.00009 0.00008 1.99184 A21 2.07292 0.00000 -0.00001 0.00000 -0.00001 2.07291 A22 2.11435 -0.00002 0.00000 -0.00010 -0.00011 2.11425 A23 2.14512 0.00001 0.00001 0.00002 0.00003 2.14515 A24 2.02372 0.00001 0.00000 0.00008 0.00008 2.02379 D1 3.14154 0.00001 -0.00005 0.00029 0.00024 -3.14141 D2 0.00014 0.00000 0.00001 -0.00010 -0.00009 0.00005 D3 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00004 D4 -3.14142 -0.00001 0.00008 -0.00034 -0.00027 3.14150 D5 -0.00087 0.00000 0.00005 0.00017 0.00023 -0.00064 D6 2.13434 0.00000 0.00005 0.00019 0.00024 2.13458 D7 -2.13612 0.00000 0.00006 0.00019 0.00025 -2.13587 D8 3.14069 0.00000 0.00000 0.00040 0.00040 3.14108 D9 -1.00729 0.00000 -0.00001 0.00042 0.00041 -1.00688 D10 1.00543 0.00001 0.00000 0.00042 0.00043 1.00586 D11 -3.14128 0.00000 -0.00005 -0.00018 -0.00022 -3.14150 D12 -1.01498 0.00000 -0.00005 -0.00025 -0.00030 -1.01528 D13 1.01572 0.00000 -0.00005 -0.00022 -0.00027 1.01545 D14 1.01569 0.00000 -0.00006 -0.00024 -0.00030 1.01539 D15 -3.14120 0.00000 -0.00006 -0.00031 -0.00037 -3.14157 D16 -1.11049 0.00000 -0.00006 -0.00028 -0.00035 -1.11084 D17 -1.01493 0.00000 -0.00006 -0.00024 -0.00031 -1.01523 D18 1.11136 0.00000 -0.00006 -0.00031 -0.00038 1.11099 D19 -3.14111 0.00000 -0.00007 -0.00028 -0.00035 -3.14147 D20 -0.00098 0.00000 0.00049 0.00069 0.00118 0.00020 D21 3.14059 0.00000 0.00043 0.00085 0.00128 -3.14132 D22 -2.13620 0.00000 0.00050 0.00071 0.00120 -2.13500 D23 1.00537 0.00000 0.00043 0.00087 0.00130 1.00667 D24 2.13418 0.00000 0.00050 0.00076 0.00126 2.13544 D25 -1.00743 0.00001 0.00043 0.00092 0.00135 -1.00608 D26 3.14154 0.00001 -0.00007 0.00023 0.00016 -3.14149 D27 0.00011 0.00000 -0.00004 -0.00012 -0.00015 -0.00004 D28 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D29 -3.14146 -0.00001 0.00003 -0.00028 -0.00025 3.14148 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-3.406105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045259 -1.942093 -2.126473 2 6 0 0.801652 -3.006526 -2.293845 3 6 0 -1.038705 -1.745939 -1.087735 4 6 0 -1.250759 -2.939011 -0.145840 5 6 0 -2.334845 -2.742806 0.892800 6 6 0 -3.090954 -1.678208 1.060329 7 1 0 0.184702 -1.099075 -2.781712 8 1 0 1.546111 -3.042538 -3.066305 9 1 0 0.719478 -3.882144 -1.679982 10 1 0 -0.792953 -0.865248 -0.500356 11 1 0 -1.969831 -1.526995 -1.603556 12 1 0 -1.496489 -3.819723 -0.733180 13 1 0 -0.319696 -3.157921 0.370106 14 1 0 -2.474453 -3.585907 1.547907 15 1 0 -3.835339 -1.642083 1.832847 16 1 0 -3.008417 -0.802468 0.446681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316495 0.000000 3 C 1.514078 2.535881 0.000000 4 C 2.568349 2.971679 1.534781 0.000000 5 C 3.927092 4.479048 2.568315 1.514104 0.000000 6 C 4.478971 5.307287 2.971615 2.535899 1.316487 7 H 1.076783 2.063252 2.187399 3.520473 4.748895 8 H 2.084903 1.073411 3.503881 4.045037 5.552132 9 H 2.101838 1.072515 2.829370 2.669256 4.152852 10 H 2.122841 3.216277 1.086750 2.153081 2.800632 11 H 2.122813 3.216617 1.086739 2.153088 2.800576 12 H 2.800670 2.894550 2.153104 1.086741 2.122828 13 H 2.800775 2.894301 2.153130 1.086739 2.122817 14 H 4.748910 5.082087 3.520435 2.187391 1.076789 15 H 5.552050 6.355547 4.044966 3.503894 2.084889 16 H 4.152686 5.185072 2.669145 2.829356 2.101816 6 7 8 9 10 6 C 0.000000 7 H 5.081987 0.000000 8 H 6.355540 2.389870 0.000000 9 H 5.185174 3.040603 1.819383 0.000000 10 H 2.894382 2.493004 4.098282 3.575000 0.000000 11 H 2.894143 2.492625 4.098579 3.575604 1.743560 12 H 3.216377 3.798001 3.912149 2.410568 3.045996 13 H 3.216493 3.798318 3.911966 2.409822 2.497604 14 H 2.063279 5.656946 6.144196 4.550628 3.798000 15 H 1.073405 6.144081 7.411003 6.172859 3.911958 16 H 1.072518 4.550440 6.172739 5.282452 2.410207 11 12 13 14 15 11 H 0.000000 12 H 2.497641 0.000000 13 H 3.046014 1.743577 0.000000 14 H 3.798089 2.492877 2.492662 0.000000 15 H 3.911807 4.098393 4.098428 2.389906 0.000000 16 H 2.409787 3.575168 3.575365 3.040616 1.819398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865259 -0.613415 0.000143 2 6 0 2.611499 0.471152 -0.000118 3 6 0 0.352712 -0.681486 -0.000105 4 6 0 -0.352721 0.681568 0.000164 5 6 0 -1.865289 0.613393 0.000042 6 6 0 -2.611454 -0.471215 -0.000051 7 1 0 2.349138 -1.575351 0.000451 8 1 0 3.683029 0.407630 -0.000066 9 1 0 2.200020 1.461593 -0.000511 10 1 0 0.036873 -1.247978 -0.872090 11 1 0 0.036641 -1.248460 0.871470 12 1 0 -0.036893 1.248098 0.872117 13 1 0 -0.036785 1.248540 -0.871460 14 1 0 -2.349186 1.575328 -0.000040 15 1 0 -3.682982 -0.407761 -0.000233 16 1 0 -2.199880 -1.461620 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615125 1.6764063 1.4871974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1856538542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070662 A.U. after 8 cycles Convg = 0.2994D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012599 -0.000000974 0.000002997 2 6 0.000012605 -0.000004054 0.000000481 3 6 -0.000002954 0.000000939 -0.000001070 4 6 -0.000016395 0.000004250 0.000006011 5 6 0.000015660 -0.000012815 0.000001972 6 6 -0.000000246 0.000016669 0.000007860 7 1 -0.000002014 0.000002035 -0.000001167 8 1 -0.000007130 0.000001415 -0.000002084 9 1 -0.000006424 0.000002349 -0.000000539 10 1 0.000000655 -0.000002245 -0.000004784 11 1 -0.000000681 -0.000001879 0.000000457 12 1 0.000004810 -0.000000503 -0.000002733 13 1 0.000002085 0.000001511 -0.000003281 14 1 -0.000006126 0.000002481 -0.000001811 15 1 -0.000003569 -0.000003193 -0.000002090 16 1 -0.000002876 -0.000005986 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016669 RMS 0.000006028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014713 RMS 0.000003777 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 8.56D-01 RLast= 3.41D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00185 0.00405 0.00642 0.01574 0.01808 Eigenvalues --- 0.02862 0.02881 0.02924 0.03862 0.03880 Eigenvalues --- 0.04168 0.05426 0.05694 0.09766 0.09924 Eigenvalues --- 0.13019 0.13111 0.14838 0.15988 0.16002 Eigenvalues --- 0.16082 0.16102 0.16560 0.21742 0.22387 Eigenvalues --- 0.23819 0.25712 0.29009 0.31805 0.31934 Eigenvalues --- 0.31990 0.32168 0.32927 0.33240 0.33343 Eigenvalues --- 0.33491 0.33580 0.34499 0.36492 0.37766 Eigenvalues --- 0.57622 0.618801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.12605. Iteration 1 RMS(Cart)= 0.00011137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 0.00000 0.00000 0.00000 0.00000 2.48781 R2 2.86119 0.00001 0.00000 0.00002 0.00002 2.86121 R3 2.03482 0.00000 -0.00001 0.00002 0.00001 2.03484 R4 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R5 2.02676 0.00000 -0.00001 0.00000 0.00000 2.02676 R6 2.90032 0.00000 0.00000 0.00000 0.00001 2.90032 R7 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05365 R8 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R9 2.86124 0.00000 0.00001 -0.00002 -0.00001 2.86123 R10 2.05364 0.00000 -0.00001 0.00001 0.00000 2.05365 R11 2.05364 0.00000 0.00000 0.00001 0.00000 2.05364 R12 2.48780 0.00001 0.00000 0.00002 0.00001 2.48781 R13 2.03484 0.00000 -0.00001 0.00001 0.00000 2.03483 R14 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02845 R15 2.02677 0.00000 -0.00001 0.00000 -0.00001 2.02676 A1 2.21843 0.00000 -0.00001 0.00002 0.00001 2.21844 A2 2.07286 0.00000 0.00000 0.00001 0.00001 2.07287 A3 1.99189 0.00000 0.00001 -0.00003 -0.00002 1.99187 A4 2.11425 0.00000 0.00001 -0.00002 -0.00001 2.11423 A5 2.14518 0.00000 0.00001 -0.00004 -0.00003 2.14514 A6 2.02376 0.00001 -0.00002 0.00006 0.00005 2.02381 A7 2.00340 0.00000 0.00002 -0.00003 -0.00002 2.00339 A8 1.89009 0.00000 -0.00002 -0.00001 -0.00002 1.89007 A9 1.89007 0.00000 0.00000 0.00000 0.00001 1.89007 A10 1.90658 0.00000 0.00000 0.00002 0.00002 1.90659 A11 1.90660 0.00000 -0.00001 0.00002 0.00001 1.90660 A12 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 A13 2.00333 0.00001 0.00000 0.00006 0.00006 2.00340 A14 1.90662 -0.00001 0.00000 -0.00002 -0.00002 1.90659 A15 1.90665 -0.00001 -0.00001 -0.00004 -0.00004 1.90661 A16 1.89006 0.00000 0.00001 0.00002 0.00002 1.89008 A17 1.89004 0.00000 0.00000 0.00000 0.00000 1.89004 A18 1.86196 0.00000 0.00000 -0.00003 -0.00003 1.86193 A19 2.21844 0.00000 0.00001 0.00000 0.00001 2.21844 A20 1.99184 0.00000 -0.00001 0.00004 0.00003 1.99186 A21 2.07291 -0.00001 0.00000 -0.00004 -0.00004 2.07288 A22 2.11425 0.00000 0.00001 -0.00003 -0.00002 2.11423 A23 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A24 2.02379 0.00000 -0.00001 0.00003 0.00002 2.02381 D1 -3.14141 -0.00001 -0.00003 -0.00014 -0.00017 -3.14159 D2 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D3 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 D4 3.14150 0.00000 0.00003 0.00007 0.00011 -3.14158 D5 -0.00064 0.00000 -0.00003 0.00028 0.00025 -0.00039 D6 2.13458 0.00000 -0.00003 0.00027 0.00024 2.13482 D7 -2.13587 0.00000 -0.00003 0.00027 0.00024 -2.13562 D8 3.14108 0.00000 -0.00005 0.00019 0.00014 3.14122 D9 -1.00688 0.00000 -0.00005 0.00018 0.00013 -1.00675 D10 1.00586 0.00000 -0.00005 0.00018 0.00013 1.00599 D11 -3.14150 0.00000 0.00003 -0.00012 -0.00009 3.14159 D12 -1.01528 0.00000 0.00004 -0.00007 -0.00003 -1.01532 D13 1.01545 0.00000 0.00003 -0.00014 -0.00011 1.01534 D14 1.01539 0.00000 0.00004 -0.00010 -0.00006 1.01533 D15 -3.14157 0.00000 0.00005 -0.00005 -0.00001 -3.14158 D16 -1.11084 0.00000 0.00004 -0.00012 -0.00008 -1.11092 D17 -1.01523 0.00000 0.00004 -0.00013 -0.00009 -1.01532 D18 1.11099 0.00000 0.00005 -0.00008 -0.00003 1.11096 D19 -3.14147 0.00000 0.00004 -0.00015 -0.00010 -3.14157 D20 0.00020 0.00000 -0.00015 0.00006 -0.00009 0.00011 D21 -3.14132 0.00000 -0.00016 -0.00002 -0.00018 -3.14150 D22 -2.13500 0.00000 -0.00015 0.00003 -0.00012 -2.13512 D23 1.00667 0.00000 -0.00016 -0.00005 -0.00021 1.00646 D24 2.13544 0.00000 -0.00016 0.00006 -0.00010 2.13534 D25 -1.00608 0.00000 -0.00017 -0.00002 -0.00019 -1.00627 D26 -3.14149 -0.00001 -0.00002 -0.00013 -0.00015 3.14155 D27 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D28 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D29 3.14148 0.00001 0.00003 0.00010 0.00013 -3.14158 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.066841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0725 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5141 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.7663 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.1268 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1374 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.9095 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.9531 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.7865 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.2944 -DE/DX = 0.0 ! ! A9 A(1,3,11) 108.2929 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.2388 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.2399 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6802 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7826 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.2411 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.2432 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.2922 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.2915 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6825 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.107 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.1238 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.7692 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1374 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.9078 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.9898 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.0027 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -180.0052 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -0.0367 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 122.3025 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -122.3762 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 179.9709 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -57.6899 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 57.6314 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 180.0052 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -58.1713 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 58.181 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.1778 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9987 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -63.6463 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.1686 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 63.6549 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.9928 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 0.0116 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -179.9842 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -122.3262 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 57.678 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.3517 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -57.6441 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 180.0062 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.0023 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.0018 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -180.0067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045259 -1.942093 -2.126473 2 6 0 0.801652 -3.006526 -2.293845 3 6 0 -1.038705 -1.745939 -1.087735 4 6 0 -1.250759 -2.939011 -0.145840 5 6 0 -2.334845 -2.742806 0.892800 6 6 0 -3.090954 -1.678208 1.060329 7 1 0 0.184702 -1.099075 -2.781712 8 1 0 1.546111 -3.042538 -3.066305 9 1 0 0.719478 -3.882144 -1.679982 10 1 0 -0.792953 -0.865248 -0.500356 11 1 0 -1.969831 -1.526995 -1.603556 12 1 0 -1.496489 -3.819723 -0.733180 13 1 0 -0.319696 -3.157921 0.370106 14 1 0 -2.474453 -3.585907 1.547907 15 1 0 -3.835339 -1.642083 1.832847 16 1 0 -3.008417 -0.802468 0.446681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316495 0.000000 3 C 1.514078 2.535881 0.000000 4 C 2.568349 2.971679 1.534781 0.000000 5 C 3.927092 4.479048 2.568315 1.514104 0.000000 6 C 4.478971 5.307287 2.971615 2.535899 1.316487 7 H 1.076783 2.063252 2.187399 3.520473 4.748895 8 H 2.084903 1.073411 3.503881 4.045037 5.552132 9 H 2.101838 1.072515 2.829370 2.669256 4.152852 10 H 2.122841 3.216277 1.086750 2.153081 2.800632 11 H 2.122813 3.216617 1.086739 2.153088 2.800576 12 H 2.800670 2.894550 2.153104 1.086741 2.122828 13 H 2.800775 2.894301 2.153130 1.086739 2.122817 14 H 4.748910 5.082087 3.520435 2.187391 1.076789 15 H 5.552050 6.355547 4.044966 3.503894 2.084889 16 H 4.152686 5.185072 2.669145 2.829356 2.101816 6 7 8 9 10 6 C 0.000000 7 H 5.081987 0.000000 8 H 6.355540 2.389870 0.000000 9 H 5.185174 3.040603 1.819383 0.000000 10 H 2.894382 2.493004 4.098282 3.575000 0.000000 11 H 2.894143 2.492625 4.098579 3.575604 1.743560 12 H 3.216377 3.798001 3.912149 2.410568 3.045996 13 H 3.216493 3.798318 3.911966 2.409822 2.497604 14 H 2.063279 5.656946 6.144196 4.550628 3.798000 15 H 1.073405 6.144081 7.411003 6.172859 3.911958 16 H 1.072518 4.550440 6.172739 5.282452 2.410207 11 12 13 14 15 11 H 0.000000 12 H 2.497641 0.000000 13 H 3.046014 1.743577 0.000000 14 H 3.798089 2.492877 2.492662 0.000000 15 H 3.911807 4.098393 4.098428 2.389906 0.000000 16 H 2.409787 3.575168 3.575365 3.040616 1.819398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865259 -0.613415 0.000143 2 6 0 2.611499 0.471152 -0.000118 3 6 0 0.352712 -0.681486 -0.000105 4 6 0 -0.352721 0.681568 0.000164 5 6 0 -1.865289 0.613393 0.000042 6 6 0 -2.611454 -0.471215 -0.000051 7 1 0 2.349138 -1.575351 0.000451 8 1 0 3.683029 0.407630 -0.000066 9 1 0 2.200020 1.461593 -0.000511 10 1 0 0.036873 -1.247978 -0.872090 11 1 0 0.036641 -1.248460 0.871470 12 1 0 -0.036893 1.248098 0.872117 13 1 0 -0.036785 1.248540 -0.871460 14 1 0 -2.349186 1.575328 -0.000040 15 1 0 -3.682982 -0.407761 -0.000233 16 1 0 -2.199880 -1.461620 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615125 1.6764063 1.4871974 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58770 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11361 1.12394 1.12934 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51822 1.63341 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02911 2.21541 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232688 0.547290 0.277194 -0.068932 0.003224 0.000026 2 C 0.547290 5.208944 -0.070125 -0.005776 0.000025 -0.000006 3 C 0.277194 -0.070125 5.433088 0.253788 -0.068940 -0.005780 4 C -0.068932 -0.005776 0.253788 5.433077 0.277196 -0.070121 5 C 0.003224 0.000025 -0.068940 0.277196 5.232700 0.547287 6 C 0.000026 -0.000006 -0.005780 -0.070121 0.547287 5.208950 7 H 0.404361 -0.044730 -0.042502 0.002377 -0.000038 0.000003 8 H -0.051212 0.397388 0.002532 0.000057 0.000000 0.000000 9 H -0.051204 0.399103 -0.002792 0.000772 0.000024 -0.000001 10 H -0.048083 0.000960 0.384245 -0.043995 -0.000250 0.000898 11 H -0.048089 0.000966 0.384252 -0.043993 -0.000254 0.000897 12 H -0.000250 0.000899 -0.043994 0.384246 -0.048084 0.000962 13 H -0.000253 0.000897 -0.043986 0.384251 -0.048090 0.000964 14 H -0.000038 0.000003 0.002377 -0.042506 0.404359 -0.044727 15 H 0.000000 0.000000 0.000057 0.002532 -0.051213 0.397390 16 H 0.000024 -0.000001 0.000771 -0.002793 -0.051208 0.399106 7 8 9 10 11 12 1 C 0.404361 -0.051212 -0.051204 -0.048083 -0.048089 -0.000250 2 C -0.044730 0.397388 0.399103 0.000960 0.000966 0.000899 3 C -0.042502 0.002532 -0.002792 0.384245 0.384252 -0.043994 4 C 0.002377 0.000057 0.000772 -0.043995 -0.043993 0.384246 5 C -0.000038 0.000000 0.000024 -0.000250 -0.000254 -0.048084 6 C 0.000003 0.000000 -0.000001 0.000898 0.000897 0.000962 7 H 0.462462 -0.002738 0.002247 -0.000712 -0.000717 -0.000004 8 H -0.002738 0.465052 -0.022286 -0.000051 -0.000051 -0.000017 9 H 0.002247 -0.022286 0.465840 0.000052 0.000052 0.000413 10 H -0.000712 -0.000051 0.000052 0.508618 -0.029542 0.003388 11 H -0.000717 -0.000051 0.000052 -0.029542 0.508636 -0.002966 12 H -0.000004 -0.000017 0.000413 0.003388 -0.002966 0.508612 13 H -0.000004 -0.000017 0.000415 -0.002966 0.003388 -0.029539 14 H 0.000000 0.000000 0.000004 -0.000004 -0.000004 -0.000714 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000017 -0.000051 16 H 0.000004 0.000000 0.000000 0.000414 0.000415 0.000052 13 14 15 16 1 C -0.000253 -0.000038 0.000000 0.000024 2 C 0.000897 0.000003 0.000000 -0.000001 3 C -0.043986 0.002377 0.000057 0.000771 4 C 0.384251 -0.042506 0.002532 -0.002793 5 C -0.048090 0.404359 -0.051213 -0.051208 6 C 0.000964 -0.044727 0.397390 0.399106 7 H -0.000004 0.000000 0.000000 0.000004 8 H -0.000017 0.000000 0.000000 0.000000 9 H 0.000415 0.000004 0.000000 0.000000 10 H -0.002966 -0.000004 -0.000017 0.000414 11 H 0.003388 -0.000004 -0.000017 0.000415 12 H -0.029539 -0.000714 -0.000051 0.000052 13 H 0.508629 -0.000715 -0.000051 0.000052 14 H -0.000715 0.462466 -0.002738 0.002247 15 H -0.000051 -0.002738 0.465044 -0.022284 16 H 0.000052 0.002247 -0.022284 0.465838 Mulliken atomic charges: 1 1 C -0.196745 2 C -0.435837 3 C -0.460184 4 C -0.460180 5 C -0.196738 6 C -0.435847 7 H 0.219992 8 H 0.211342 9 H 0.207360 10 H 0.227044 11 H 0.227027 12 H 0.227045 13 H 0.227025 14 H 0.219989 15 H 0.211347 16 H 0.207361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023247 2 C -0.017135 3 C -0.006114 4 C -0.006111 5 C 0.023251 6 C -0.017138 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9383 ZZ= -42.4108 XY= -0.3890 XZ= 0.0006 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5237 XY= -0.3890 XZ= 0.0006 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0002 ZZZ= -0.0003 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0029 XZZ= -0.0002 YZZ= 0.0002 YYZ= -0.0005 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4041 YYYY= -164.3776 ZZZZ= -56.7000 XXXY= 0.1465 XXXZ= 0.0121 YYYX= -3.2400 YYYZ= -0.0049 ZZZX= 0.0003 ZZZY= 0.0012 XXYY= -168.3098 XXZZ= -184.6184 YYZZ= -37.7090 XXYZ= -0.0055 YYXZ= 0.0004 ZZXY= -0.1448 N-N= 2.171856538542D+02 E-N=-9.725174317824D+02 KE= 2.312755561867D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Anti_3_HF_OPTFREQ_kga08||0,1|C,0.0452594874,- 1.9420932753,-2.1264732401|C,0.8016519785,-3.0065256174,-2.2938451969| C,-1.0387050486,-1.7459390601,-1.0877352835|C,-1.2507594686,-2.9390106 438,-0.1458401006|C,-2.3348451136,-2.7428063194,0.8927995855|C,-3.0909 54464,-1.6782078112,1.0603286977|H,0.1847017722,-1.0990752999,-2.78171 19971|H,1.5461112355,-3.0425383856,-3.0663053029|H,0.7194776209,-3.882 1444345,-1.6799819341|H,-0.7929534072,-0.865248131,-0.5003559498|H,-1. 969830674,-1.5269954993,-1.6035561308|H,-1.4964889257,-3.8197233932,-0 .7331795592|H,-0.3196964182,-3.1579209683,0.3701060886|H,-2.4744532264 ,-3.5859069248,1.5479065491|H,-3.8353385605,-1.6420827497,1.8328469966 |H,-3.0084167875,-0.8024684864,0.4466807777||Version=IA32W-G03RevE.01| State=1-A|HF=-231.6890707|RMSD=2.994e-009|RMSF=6.028e-006|Thermal=0.|D ipole=0.0000718,0.0000387,0.0000946|PG=C01 [X(C6H10)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:07:02 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ----------------------- Anti_3_HF_OPTFREQ_kga08 ----------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_3_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,0.0452594874,-1.9420932753,-2.1264732401 C,0,0.8016519785,-3.0065256174,-2.2938451969 C,0,-1.0387050486,-1.7459390601,-1.0877352835 C,0,-1.2507594686,-2.9390106438,-0.1458401006 C,0,-2.3348451136,-2.7428063194,0.8927995855 C,0,-3.090954464,-1.6782078112,1.0603286977 H,0,0.1847017722,-1.0990752999,-2.7817119971 H,0,1.5461112355,-3.0425383856,-3.0663053029 H,0,0.7194776209,-3.8821444345,-1.6799819341 H,0,-0.7929534072,-0.865248131,-0.5003559498 H,0,-1.969830674,-1.5269954993,-1.6035561308 H,0,-1.4964889257,-3.8197233932,-0.7331795592 H,0,-0.3196964182,-3.1579209683,0.3701060886 H,0,-2.4744532264,-3.5859069248,1.5479065491 H,0,-3.8353385605,-1.6420827497,1.8328469966 H,0,-3.0084167875,-0.8024684864,0.4466807777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5141 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0725 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5348 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5141 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3165 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0725 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1069 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.7663 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.1268 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.1374 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.9095 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 115.9531 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 114.7865 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 108.2944 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 108.2929 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.2388 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 109.2399 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.6802 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.7826 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 109.2411 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.2432 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 108.2922 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.2915 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.6825 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 127.107 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 114.1238 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 118.7692 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.1374 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 122.9078 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 115.9549 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.9898 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 0.0027 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.0024 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 179.9948 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -0.0367 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 122.3025 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -122.3762 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 179.9709 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -57.6899 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 57.6314 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -179.9948 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -58.1713 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 58.181 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 58.1778 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -179.9987 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -63.6463 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -58.1686 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 63.6549 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -179.9928 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 0.0116 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -179.9842 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -122.3262 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 57.678 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 122.3517 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -57.6441 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.9938 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -0.0023 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.0018 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.9933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045259 -1.942093 -2.126473 2 6 0 0.801652 -3.006526 -2.293845 3 6 0 -1.038705 -1.745939 -1.087735 4 6 0 -1.250759 -2.939011 -0.145840 5 6 0 -2.334845 -2.742806 0.892800 6 6 0 -3.090954 -1.678208 1.060329 7 1 0 0.184702 -1.099075 -2.781712 8 1 0 1.546111 -3.042538 -3.066305 9 1 0 0.719478 -3.882144 -1.679982 10 1 0 -0.792953 -0.865248 -0.500356 11 1 0 -1.969831 -1.526995 -1.603556 12 1 0 -1.496489 -3.819723 -0.733180 13 1 0 -0.319696 -3.157921 0.370106 14 1 0 -2.474453 -3.585907 1.547907 15 1 0 -3.835339 -1.642083 1.832847 16 1 0 -3.008417 -0.802468 0.446681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316495 0.000000 3 C 1.514078 2.535881 0.000000 4 C 2.568349 2.971679 1.534781 0.000000 5 C 3.927092 4.479048 2.568315 1.514104 0.000000 6 C 4.478971 5.307287 2.971615 2.535899 1.316487 7 H 1.076783 2.063252 2.187399 3.520473 4.748895 8 H 2.084903 1.073411 3.503881 4.045037 5.552132 9 H 2.101838 1.072515 2.829370 2.669256 4.152852 10 H 2.122841 3.216277 1.086750 2.153081 2.800632 11 H 2.122813 3.216617 1.086739 2.153088 2.800576 12 H 2.800670 2.894550 2.153104 1.086741 2.122828 13 H 2.800775 2.894301 2.153130 1.086739 2.122817 14 H 4.748910 5.082087 3.520435 2.187391 1.076789 15 H 5.552050 6.355547 4.044966 3.503894 2.084889 16 H 4.152686 5.185072 2.669145 2.829356 2.101816 6 7 8 9 10 6 C 0.000000 7 H 5.081987 0.000000 8 H 6.355540 2.389870 0.000000 9 H 5.185174 3.040603 1.819383 0.000000 10 H 2.894382 2.493004 4.098282 3.575000 0.000000 11 H 2.894143 2.492625 4.098579 3.575604 1.743560 12 H 3.216377 3.798001 3.912149 2.410568 3.045996 13 H 3.216493 3.798318 3.911966 2.409822 2.497604 14 H 2.063279 5.656946 6.144196 4.550628 3.798000 15 H 1.073405 6.144081 7.411003 6.172859 3.911958 16 H 1.072518 4.550440 6.172739 5.282452 2.410207 11 12 13 14 15 11 H 0.000000 12 H 2.497641 0.000000 13 H 3.046014 1.743577 0.000000 14 H 3.798089 2.492877 2.492662 0.000000 15 H 3.911807 4.098393 4.098428 2.389906 0.000000 16 H 2.409787 3.575168 3.575365 3.040616 1.819398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865259 -0.613415 0.000143 2 6 0 2.611499 0.471152 -0.000118 3 6 0 0.352712 -0.681486 -0.000105 4 6 0 -0.352721 0.681568 0.000164 5 6 0 -1.865289 0.613393 0.000042 6 6 0 -2.611454 -0.471215 -0.000051 7 1 0 2.349138 -1.575351 0.000451 8 1 0 3.683029 0.407630 -0.000066 9 1 0 2.200020 1.461593 -0.000511 10 1 0 0.036873 -1.247978 -0.872090 11 1 0 0.036641 -1.248460 0.871470 12 1 0 -0.036893 1.248098 0.872117 13 1 0 -0.036785 1.248540 -0.871460 14 1 0 -2.349186 1.575328 -0.000040 15 1 0 -3.682982 -0.407761 -0.000233 16 1 0 -2.199880 -1.461620 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615125 1.6764063 1.4871974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.1856538542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_3_HF_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070662 A.U. after 1 cycles Convg = 0.6285D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58770 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11361 1.12394 1.12934 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51822 1.63341 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02911 2.21541 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232688 0.547290 0.277194 -0.068932 0.003224 0.000026 2 C 0.547290 5.208944 -0.070125 -0.005776 0.000025 -0.000006 3 C 0.277194 -0.070125 5.433088 0.253788 -0.068940 -0.005780 4 C -0.068932 -0.005776 0.253788 5.433077 0.277196 -0.070121 5 C 0.003224 0.000025 -0.068940 0.277196 5.232700 0.547287 6 C 0.000026 -0.000006 -0.005780 -0.070121 0.547287 5.208950 7 H 0.404361 -0.044730 -0.042502 0.002377 -0.000038 0.000003 8 H -0.051212 0.397388 0.002532 0.000057 0.000000 0.000000 9 H -0.051204 0.399103 -0.002792 0.000772 0.000024 -0.000001 10 H -0.048083 0.000960 0.384245 -0.043995 -0.000250 0.000898 11 H -0.048089 0.000966 0.384252 -0.043993 -0.000254 0.000897 12 H -0.000250 0.000899 -0.043994 0.384246 -0.048084 0.000962 13 H -0.000253 0.000897 -0.043986 0.384251 -0.048090 0.000964 14 H -0.000038 0.000003 0.002377 -0.042506 0.404359 -0.044727 15 H 0.000000 0.000000 0.000057 0.002532 -0.051213 0.397390 16 H 0.000024 -0.000001 0.000771 -0.002793 -0.051208 0.399106 7 8 9 10 11 12 1 C 0.404361 -0.051212 -0.051204 -0.048083 -0.048089 -0.000250 2 C -0.044730 0.397388 0.399103 0.000960 0.000966 0.000899 3 C -0.042502 0.002532 -0.002792 0.384245 0.384252 -0.043994 4 C 0.002377 0.000057 0.000772 -0.043995 -0.043993 0.384246 5 C -0.000038 0.000000 0.000024 -0.000250 -0.000254 -0.048084 6 C 0.000003 0.000000 -0.000001 0.000898 0.000897 0.000962 7 H 0.462462 -0.002738 0.002247 -0.000712 -0.000717 -0.000004 8 H -0.002738 0.465052 -0.022286 -0.000051 -0.000051 -0.000017 9 H 0.002247 -0.022286 0.465840 0.000052 0.000052 0.000413 10 H -0.000712 -0.000051 0.000052 0.508618 -0.029542 0.003388 11 H -0.000717 -0.000051 0.000052 -0.029542 0.508636 -0.002966 12 H -0.000004 -0.000017 0.000413 0.003388 -0.002966 0.508612 13 H -0.000004 -0.000017 0.000415 -0.002966 0.003388 -0.029539 14 H 0.000000 0.000000 0.000004 -0.000004 -0.000004 -0.000714 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000017 -0.000051 16 H 0.000004 0.000000 0.000000 0.000414 0.000415 0.000052 13 14 15 16 1 C -0.000253 -0.000038 0.000000 0.000024 2 C 0.000897 0.000003 0.000000 -0.000001 3 C -0.043986 0.002377 0.000057 0.000771 4 C 0.384251 -0.042506 0.002532 -0.002793 5 C -0.048090 0.404359 -0.051213 -0.051208 6 C 0.000964 -0.044727 0.397390 0.399106 7 H -0.000004 0.000000 0.000000 0.000004 8 H -0.000017 0.000000 0.000000 0.000000 9 H 0.000415 0.000004 0.000000 0.000000 10 H -0.002966 -0.000004 -0.000017 0.000414 11 H 0.003388 -0.000004 -0.000017 0.000415 12 H -0.029539 -0.000714 -0.000051 0.000052 13 H 0.508629 -0.000715 -0.000051 0.000052 14 H -0.000715 0.462466 -0.002738 0.002247 15 H -0.000051 -0.002738 0.465044 -0.022284 16 H 0.000052 0.002247 -0.022284 0.465838 Mulliken atomic charges: 1 1 C -0.196745 2 C -0.435837 3 C -0.460184 4 C -0.460180 5 C -0.196738 6 C -0.435847 7 H 0.219992 8 H 0.211342 9 H 0.207360 10 H 0.227044 11 H 0.227027 12 H 0.227045 13 H 0.227025 14 H 0.219989 15 H 0.211347 16 H 0.207361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023247 2 C -0.017135 3 C -0.006114 4 C -0.006111 5 C 0.023251 6 C -0.017138 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.063534 2 C -0.161856 3 C 0.054943 4 C 0.054950 5 C 0.063531 6 C -0.161865 7 H -0.004910 8 H 0.030799 9 H 0.049003 10 H -0.015763 11 H -0.015751 12 H -0.015758 13 H -0.015755 14 H -0.004913 15 H 0.030805 16 H 0.049007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058623 2 C -0.082053 3 C 0.023429 4 C 0.023437 5 C 0.058617 6 C -0.082053 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 817.1141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9383 ZZ= -42.4108 XY= -0.3890 XZ= 0.0006 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5237 XY= -0.3890 XZ= 0.0006 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0002 ZZZ= -0.0003 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0029 XZZ= -0.0002 YZZ= 0.0002 YYZ= -0.0005 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4041 YYYY= -164.3776 ZZZZ= -56.7000 XXXY= 0.1465 XXXZ= 0.0121 YYYX= -3.2400 YYYZ= -0.0049 ZZZX= 0.0003 ZZZY= 0.0012 XXYY= -168.3098 XXZZ= -184.6184 YYZZ= -37.7090 XXYZ= -0.0055 YYXZ= 0.0004 ZZXY= -0.1448 N-N= 2.171856538542D+02 E-N=-9.725174313599D+02 KE= 2.312755560590D+02 Exact polarizability: 72.464 12.118 64.382 0.002 -0.003 29.008 Approx polarizability: 53.321 11.861 60.480 0.002 -0.004 27.091 Full mass-weighted force constant matrix: Low frequencies --- -1.0983 -0.8984 -0.0005 -0.0005 -0.0003 1.9132 Low frequencies --- 80.9371 152.7297 169.9017 Diagonal vibrational polarizability: 0.8414406 0.5832461 5.7546202 Diagonal vibrational hyperpolarizability: -0.0036210 -0.0005019 0.0149419 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 80.9371 152.7297 169.9017 Red. masses -- 2.7640 1.7584 1.5329 Frc consts -- 0.0107 0.0242 0.0261 IR Inten -- 0.0332 0.0118 0.0000 Raman Activ -- 0.0000 0.0000 9.6963 Depolar (P) -- 0.7477 0.7490 0.7500 Depolar (U) -- 0.8556 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.08 2 6 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 0.06 3 6 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.11 4 6 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.11 5 6 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.09 6 6 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 -0.06 7 1 0.00 0.00 -0.30 0.00 0.00 0.44 0.00 0.00 -0.34 8 1 0.00 0.00 0.27 0.00 0.00 0.23 0.00 0.00 -0.08 9 1 0.00 0.00 0.45 0.00 0.00 -0.30 0.00 0.00 0.32 10 1 0.02 0.02 -0.16 0.13 0.05 -0.21 -0.09 -0.20 0.28 11 1 -0.02 -0.02 -0.16 -0.13 -0.05 -0.21 0.09 0.20 0.28 12 1 0.02 0.02 -0.16 0.13 0.05 -0.21 0.09 0.20 -0.28 13 1 -0.02 -0.02 -0.16 -0.13 -0.05 -0.21 -0.09 -0.20 -0.28 14 1 0.00 0.00 -0.30 0.00 0.00 0.44 0.00 0.00 0.34 15 1 0.00 0.00 0.27 0.00 0.00 0.23 0.00 0.00 0.08 16 1 0.00 0.00 0.45 0.00 0.00 -0.30 0.00 0.00 -0.33 4 5 6 A A A Frequencies -- 201.6183 292.9797 568.0298 Red. masses -- 2.8936 3.7441 2.6616 Frc consts -- 0.0693 0.1894 0.5060 IR Inten -- 0.5862 0.0000 0.2488 Raman Activ -- 0.0000 4.0285 0.0000 Depolar (P) -- 0.7369 0.3584 0.7463 Depolar (U) -- 0.8485 0.5276 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 0.14 0.07 0.00 -0.07 0.15 0.00 2 6 -0.13 0.16 0.00 0.29 -0.03 0.00 0.12 0.04 0.00 3 6 0.06 -0.19 0.00 0.10 0.04 0.00 -0.09 -0.15 0.00 4 6 0.06 -0.19 0.00 -0.10 -0.04 0.00 -0.09 -0.15 0.00 5 6 0.07 0.02 0.00 -0.14 -0.07 0.00 -0.07 0.15 0.00 6 6 -0.13 0.16 0.00 -0.29 0.03 0.00 0.12 0.04 0.00 7 1 0.23 0.10 0.00 0.06 0.03 0.00 -0.04 0.16 0.00 8 1 -0.12 0.36 0.00 0.29 -0.21 0.00 0.10 -0.29 0.00 9 1 -0.31 0.08 0.00 0.44 0.03 0.00 0.42 0.17 0.00 10 1 0.11 -0.20 -0.01 0.16 0.00 0.00 0.04 -0.21 -0.01 11 1 0.11 -0.20 0.00 0.16 0.00 0.00 0.04 -0.21 0.01 12 1 0.11 -0.20 -0.01 -0.16 0.00 0.00 0.04 -0.21 -0.01 13 1 0.11 -0.20 0.01 -0.16 0.00 0.00 0.04 -0.21 0.01 14 1 0.23 0.10 0.00 -0.06 -0.03 0.00 -0.04 0.16 0.00 15 1 -0.12 0.36 0.00 -0.29 0.21 0.00 0.10 -0.29 0.00 16 1 -0.31 0.08 0.00 -0.44 -0.03 0.00 0.42 0.17 0.00 7 8 9 A A A Frequencies -- 614.2955 628.4363 628.5080 Red. masses -- 2.7377 1.2425 1.1659 Frc consts -- 0.6087 0.2891 0.2714 IR Inten -- 0.0000 0.1238 31.0106 Raman Activ -- 4.4288 32.6484 0.1302 Depolar (P) -- 0.4829 0.7500 0.7500 Depolar (U) -- 0.6513 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.16 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 2 6 -0.02 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 0.10 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 -0.10 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 6 -0.20 0.16 0.00 0.00 0.00 0.10 0.00 0.00 -0.08 6 6 0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 1 0.23 -0.15 0.00 0.00 0.00 0.22 0.00 0.00 0.22 8 1 0.00 0.38 0.00 0.00 0.00 0.46 0.00 0.00 0.44 9 1 -0.39 -0.17 0.00 0.00 0.00 -0.29 0.00 0.00 -0.27 10 1 0.10 -0.05 0.00 -0.16 -0.09 0.10 -0.17 -0.21 0.20 11 1 0.10 -0.05 0.00 0.16 0.09 0.10 0.17 0.21 0.20 12 1 -0.10 0.05 0.00 0.18 0.11 -0.12 -0.15 -0.20 0.19 13 1 -0.10 0.05 0.00 -0.18 -0.11 -0.12 0.15 0.20 0.19 14 1 -0.23 0.15 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 15 1 0.00 -0.38 0.00 0.00 0.00 -0.51 0.00 0.00 0.38 16 1 0.39 0.17 0.00 0.00 0.00 0.32 0.00 0.00 -0.24 10 11 12 A A A Frequencies -- 877.6994 957.7563 958.1772 Red. masses -- 1.2815 2.9964 3.2274 Frc consts -- 0.5817 1.6194 1.7458 IR Inten -- 0.6708 2.5892 0.0036 Raman Activ -- 0.0000 0.0230 16.4823 Depolar (P) -- 0.7416 0.1804 0.1795 Depolar (U) -- 0.8517 0.3056 0.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.14 0.05 0.00 -0.09 0.02 0.00 2 6 0.00 0.00 0.00 -0.12 -0.04 0.00 -0.07 -0.08 0.00 3 6 0.00 0.00 0.08 0.22 0.01 0.00 0.21 0.21 0.00 4 6 0.00 0.00 0.08 0.23 0.02 0.00 -0.19 -0.21 0.00 5 6 0.00 0.00 -0.07 -0.15 0.05 0.00 0.08 -0.01 0.00 6 6 0.00 0.00 0.00 -0.12 -0.04 0.00 0.07 0.08 0.00 7 1 0.00 0.00 0.06 -0.09 0.08 0.00 -0.33 -0.10 0.00 8 1 0.00 0.00 0.28 -0.14 -0.43 0.00 -0.08 -0.07 0.00 9 1 0.00 0.00 -0.14 0.21 0.09 0.00 -0.16 -0.12 0.00 10 1 -0.01 0.40 -0.18 0.24 -0.01 0.00 0.34 0.07 0.03 11 1 0.01 -0.40 -0.18 0.24 -0.01 0.00 0.34 0.07 -0.03 12 1 -0.01 0.40 -0.18 0.27 -0.01 0.01 -0.32 -0.07 -0.03 13 1 0.01 -0.40 -0.18 0.27 -0.01 -0.01 -0.32 -0.07 0.03 14 1 0.00 0.00 0.06 -0.12 0.07 0.00 0.32 0.10 0.00 15 1 0.00 0.00 0.28 -0.15 -0.44 0.00 0.07 0.03 0.00 16 1 0.00 0.00 -0.14 0.20 0.08 0.00 0.18 0.13 0.00 13 14 15 A A A Frequencies -- 1066.1917 1103.8435 1110.1090 Red. masses -- 2.1297 1.2850 1.2610 Frc consts -- 1.4264 0.9225 0.9156 IR Inten -- 0.0000 0.0000 148.1157 Raman Activ -- 8.1533 1.4161 0.0000 Depolar (P) -- 0.7479 0.7500 0.1761 Depolar (U) -- 0.8558 0.8571 0.2994 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.08 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 3 6 -0.13 0.16 0.00 0.00 0.00 0.04 0.00 0.00 0.00 4 6 0.13 -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 -0.08 -0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.11 7 1 -0.20 -0.12 0.00 0.00 0.00 0.14 0.00 0.00 -0.19 8 1 0.10 0.40 0.00 0.00 0.00 0.44 0.00 0.00 -0.35 9 1 -0.25 -0.12 0.00 0.00 0.00 0.51 0.00 0.00 -0.57 10 1 -0.19 0.20 0.00 0.08 0.05 -0.03 0.00 0.01 0.00 11 1 -0.19 0.20 0.00 -0.08 -0.05 -0.03 0.00 -0.01 0.00 12 1 0.19 -0.20 0.00 -0.08 -0.05 0.03 0.00 0.01 0.00 13 1 0.19 -0.20 0.00 0.08 0.05 0.03 0.00 -0.01 0.00 14 1 0.20 0.12 0.00 0.00 0.00 -0.14 0.00 0.00 -0.19 15 1 -0.10 -0.40 0.00 0.00 0.00 -0.44 0.00 0.00 -0.35 16 1 0.25 0.12 0.00 0.00 0.00 -0.51 0.00 0.00 -0.57 16 17 18 A A A Frequencies -- 1151.5069 1166.4293 1194.4282 Red. masses -- 1.1639 1.1462 1.7573 Frc consts -- 0.9092 0.9188 1.4771 IR Inten -- 0.0000 4.5650 0.0000 Raman Activ -- 0.4456 0.0000 9.5278 Depolar (P) -- 0.7500 0.7265 0.7500 Depolar (U) -- 0.8571 0.8416 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.13 2 6 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 3 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.12 5 6 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.13 6 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.06 7 1 0.00 0.00 0.44 0.00 0.00 0.55 0.00 0.00 -0.46 8 1 0.00 0.00 -0.30 0.00 0.00 -0.38 0.00 0.00 0.22 9 1 0.00 0.00 0.32 0.00 0.00 0.17 0.00 0.00 0.03 10 1 -0.18 -0.13 0.07 -0.09 0.05 -0.01 -0.20 -0.22 0.10 11 1 0.18 0.13 0.07 0.09 -0.05 -0.01 0.20 0.22 0.10 12 1 0.18 0.13 -0.07 -0.09 0.05 -0.01 0.20 0.22 -0.10 13 1 -0.18 -0.13 -0.07 0.09 -0.05 -0.01 -0.20 -0.22 -0.10 14 1 0.00 0.00 -0.44 0.00 0.00 0.55 0.00 0.00 0.46 15 1 0.00 0.00 0.30 0.00 0.00 -0.38 0.00 0.00 -0.22 16 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 -0.03 19 20 21 A A A Frequencies -- 1199.0321 1255.8160 1360.8227 Red. masses -- 1.2627 1.7381 1.1521 Frc consts -- 1.0696 1.6150 1.2570 IR Inten -- 5.6643 0.0000 1.8109 Raman Activ -- 0.0000 2.6546 0.0000 Depolar (P) -- 0.7454 0.6451 0.7363 Depolar (U) -- 0.8542 0.7842 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 -0.08 0.07 0.00 0.00 0.00 -0.06 2 6 -0.06 0.04 0.00 0.08 -0.04 0.00 0.00 0.00 0.01 3 6 -0.02 0.00 0.00 0.01 -0.12 0.00 0.00 0.00 0.05 4 6 -0.02 0.00 0.00 -0.01 0.12 0.00 0.00 0.00 0.05 5 6 0.06 -0.05 0.00 0.08 -0.07 0.00 0.00 0.00 -0.06 6 6 -0.06 0.04 0.00 -0.08 0.04 0.00 0.00 0.00 0.01 7 1 0.37 0.10 0.00 -0.30 -0.05 0.00 0.00 0.00 0.10 8 1 -0.08 -0.35 0.00 0.10 0.37 0.00 0.00 0.00 0.03 9 1 0.30 0.18 0.00 -0.30 -0.18 0.00 0.00 0.00 -0.01 10 1 -0.19 0.10 0.00 0.14 -0.18 -0.01 0.47 -0.15 -0.02 11 1 -0.19 0.10 0.00 0.14 -0.18 0.01 -0.47 0.15 -0.02 12 1 -0.19 0.10 0.00 -0.14 0.18 0.01 0.47 -0.15 -0.02 13 1 -0.19 0.10 0.00 -0.14 0.18 -0.01 -0.47 0.15 -0.02 14 1 0.37 0.10 0.00 0.30 0.05 0.00 0.00 0.00 0.10 15 1 -0.08 -0.35 0.00 -0.10 -0.37 0.00 0.00 0.00 0.03 16 1 0.30 0.18 0.00 0.30 0.18 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1447.9192 1465.5619 1480.7734 Red. masses -- 1.4645 1.0852 1.2599 Frc consts -- 1.8089 1.3733 1.6276 IR Inten -- 10.5172 0.0000 0.0009 Raman Activ -- 0.0000 19.1112 39.0080 Depolar (P) -- 0.7125 0.7500 0.4397 Depolar (U) -- 0.8321 0.8571 0.6108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.00 0.00 0.00 -0.03 -0.03 0.06 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 3 6 0.08 -0.07 0.00 0.00 0.00 -0.05 0.01 0.01 0.00 4 6 0.08 -0.07 0.00 0.00 0.00 0.05 -0.01 -0.01 0.00 5 6 -0.07 0.05 0.00 0.00 0.00 0.03 0.03 -0.06 0.00 6 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 7 1 0.15 0.16 0.00 0.00 0.00 0.04 0.52 0.34 0.00 8 1 0.05 0.12 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 9 1 -0.16 -0.12 0.00 0.00 0.00 -0.02 -0.25 -0.20 0.00 10 1 -0.38 0.21 -0.01 0.39 -0.31 0.01 -0.05 0.08 -0.02 11 1 -0.38 0.21 0.01 -0.39 0.31 0.01 -0.05 0.08 0.02 12 1 -0.38 0.21 -0.01 -0.39 0.31 -0.01 0.05 -0.08 0.02 13 1 -0.38 0.21 0.01 0.39 -0.31 -0.01 0.06 -0.08 -0.02 14 1 0.15 0.16 0.00 0.00 0.00 -0.04 -0.50 -0.33 0.00 15 1 0.05 0.12 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 16 1 -0.16 -0.12 0.00 0.00 0.00 0.02 0.24 0.19 0.00 25 26 27 A A A Frequencies -- 1481.0207 1529.8623 1616.3520 Red. masses -- 1.2592 1.5227 1.2043 Frc consts -- 1.6273 2.0998 1.8537 IR Inten -- 1.9733 0.0000 4.3058 Raman Activ -- 0.0181 11.6128 0.0001 Depolar (P) -- 0.4407 0.5147 0.6596 Depolar (U) -- 0.6118 0.6796 0.7949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.04 0.00 0.00 -0.07 -0.05 0.00 2 6 0.00 0.08 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 3 6 0.04 -0.04 0.00 0.14 -0.05 0.00 0.01 0.02 0.00 4 6 0.04 -0.04 0.00 -0.14 0.05 0.00 0.01 0.02 0.00 5 6 0.01 -0.05 0.00 0.04 0.00 0.00 -0.07 -0.05 0.00 6 6 0.00 0.08 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.49 -0.30 0.00 -0.11 -0.04 0.00 0.20 0.08 0.00 8 1 0.01 0.05 0.00 0.03 0.14 0.00 0.05 0.50 0.00 9 1 0.20 0.17 0.00 0.05 0.03 0.00 0.40 0.16 0.00 10 1 -0.18 0.07 0.01 -0.40 0.24 0.01 0.04 -0.04 0.02 11 1 -0.18 0.07 -0.01 -0.40 0.24 -0.01 0.04 -0.04 -0.02 12 1 -0.18 0.07 0.01 0.40 -0.24 -0.01 0.04 -0.04 0.02 13 1 -0.18 0.07 -0.01 0.40 -0.24 0.01 0.04 -0.04 -0.02 14 1 -0.51 -0.31 0.00 0.11 0.04 0.00 0.20 0.08 0.00 15 1 0.01 0.05 0.00 -0.03 -0.14 0.00 0.05 0.50 0.00 16 1 0.21 0.18 0.00 -0.05 -0.03 0.00 0.40 0.16 0.00 28 29 30 A A A Frequencies -- 1618.3540 1649.3524 1651.2681 Red. masses -- 1.1864 1.0926 1.0663 Frc consts -- 1.8307 1.7511 1.7131 IR Inten -- 0.0000 10.2321 0.0002 Raman Activ -- 38.3827 0.0002 10.1509 Depolar (P) -- 0.6408 0.7019 0.7140 Depolar (U) -- 0.7811 0.8248 0.8331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 0.01 0.04 0.00 0.03 0.05 0.00 -0.02 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.03 0.05 0.00 0.02 0.04 0.00 5 6 0.06 0.05 0.00 0.00 0.00 0.00 0.02 0.02 0.00 6 6 0.00 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 7 1 0.21 0.08 0.00 0.02 0.01 0.00 0.04 0.01 0.00 8 1 0.04 0.44 0.00 0.00 -0.05 0.00 0.01 0.20 0.00 9 1 0.35 0.14 0.00 -0.05 -0.02 0.00 0.19 0.07 0.00 10 1 0.00 -0.18 0.14 -0.19 -0.33 0.31 0.21 0.30 -0.28 11 1 0.00 -0.18 -0.14 -0.19 -0.33 -0.31 0.21 0.30 0.28 12 1 0.00 0.18 -0.14 -0.19 -0.34 0.31 -0.21 -0.29 0.28 13 1 0.00 0.18 0.14 -0.19 -0.34 -0.31 -0.21 -0.29 -0.28 14 1 -0.21 -0.08 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 15 1 -0.04 -0.44 0.00 0.00 -0.05 0.00 -0.01 -0.20 0.00 16 1 -0.35 -0.14 0.00 -0.05 -0.02 0.00 -0.18 -0.07 0.00 31 32 33 A A A Frequencies -- 1856.4186 1861.2773 3186.9673 Red. masses -- 3.7123 3.9232 1.0574 Frc consts -- 7.5377 8.0077 6.3277 IR Inten -- 26.6638 0.0001 0.0003 Raman Activ -- 0.0001 29.5294 174.7193 Depolar (P) -- 0.1245 0.1228 0.1309 Depolar (U) -- 0.2215 0.2188 0.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.19 0.00 -0.18 -0.20 0.00 0.00 0.00 0.00 2 6 -0.14 -0.19 0.00 0.15 0.19 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.02 0.03 0.00 0.02 0.04 0.00 4 6 -0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 5 6 0.18 0.19 0.00 0.18 0.20 0.00 0.00 0.00 0.00 6 6 -0.14 -0.19 0.00 -0.15 -0.19 0.00 0.00 0.00 0.00 7 1 -0.27 0.01 0.00 0.30 0.00 0.00 -0.02 0.05 0.00 8 1 -0.14 0.30 0.00 0.15 -0.29 0.00 -0.01 0.00 0.00 9 1 0.39 0.00 0.00 -0.37 0.01 0.00 0.01 -0.02 0.00 10 1 -0.14 -0.02 0.05 0.12 0.02 -0.03 -0.14 -0.25 -0.41 11 1 -0.14 -0.02 -0.05 0.12 0.02 0.03 -0.14 -0.25 0.41 12 1 -0.14 -0.02 0.05 -0.12 -0.02 0.03 0.14 0.25 0.41 13 1 -0.14 -0.02 -0.05 -0.12 -0.02 -0.03 0.14 0.25 -0.41 14 1 -0.26 0.01 0.00 -0.30 0.00 0.00 0.02 -0.05 0.00 15 1 -0.14 0.30 0.00 -0.15 0.29 0.00 0.01 0.00 0.00 16 1 0.38 0.00 0.00 0.37 -0.01 0.00 -0.01 0.02 0.00 34 35 36 A A A Frequencies -- 3193.7746 3205.6484 3229.9848 Red. masses -- 1.0579 1.1005 1.1033 Frc consts -- 6.3575 6.6630 6.7819 IR Inten -- 29.6871 0.0002 42.2135 Raman Activ -- 0.0020 134.7230 0.0002 Depolar (P) -- 0.2198 0.7500 0.6215 Depolar (U) -- 0.3604 0.8571 0.7666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 0.07 4 6 -0.02 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.25 0.41 0.15 0.26 0.39 -0.15 -0.26 -0.39 11 1 0.14 0.25 -0.41 -0.15 -0.26 0.40 0.15 0.27 -0.39 12 1 0.14 0.25 0.41 -0.15 -0.26 -0.39 -0.15 -0.27 -0.40 13 1 0.14 0.25 -0.41 0.15 0.26 -0.39 0.15 0.27 -0.40 14 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3304.0661 3304.3523 3328.5542 Red. masses -- 1.0802 1.0797 1.0729 Frc consts -- 6.9480 6.9457 7.0039 IR Inten -- 38.8685 0.2202 17.1025 Raman Activ -- 0.6153 106.5875 0.0164 Depolar (P) -- 0.5766 0.5851 0.1274 Depolar (U) -- 0.7315 0.7383 0.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.01 0.03 0.00 2 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.05 0.00 -0.02 0.04 0.00 -0.01 0.03 0.00 6 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.04 0.00 7 1 -0.27 0.53 0.00 -0.31 0.61 0.00 0.11 -0.23 0.00 8 1 0.24 -0.02 0.00 0.28 -0.02 0.00 0.48 -0.04 0.00 9 1 -0.04 0.10 0.00 -0.05 0.12 0.00 -0.18 0.42 0.00 10 1 0.01 0.01 0.02 0.01 0.01 0.02 0.00 0.00 -0.01 11 1 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.01 14 1 -0.31 0.62 0.00 0.26 -0.53 0.00 0.11 -0.23 0.00 15 1 0.27 -0.02 0.00 -0.24 0.02 0.00 0.47 -0.03 0.00 16 1 -0.05 0.11 0.00 0.05 -0.10 0.00 -0.18 0.41 0.00 40 41 42 A A A Frequencies -- 3328.9104 3395.8430 3395.9476 Red. masses -- 1.0731 1.1134 1.1132 Frc consts -- 7.0065 7.5649 7.5637 IR Inten -- 0.0008 44.5556 0.2432 Raman Activ -- 286.8703 0.5779 106.5748 Depolar (P) -- 0.1240 0.6730 0.6706 Depolar (U) -- 0.2207 0.8046 0.8028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.03 0.04 0.00 0.06 -0.05 0.00 -0.05 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.04 0.00 0.05 -0.04 0.00 0.06 -0.05 0.00 7 1 -0.12 0.24 0.00 -0.04 0.09 0.00 0.04 -0.08 0.00 8 1 -0.46 0.03 0.00 -0.49 0.02 0.00 0.42 -0.02 0.00 9 1 0.18 -0.41 0.00 -0.21 0.53 0.00 0.18 -0.45 0.00 10 1 0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01 11 1 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 12 1 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.12 -0.24 0.00 -0.03 0.07 0.00 -0.04 0.09 0.00 15 1 0.47 -0.03 0.00 -0.42 0.02 0.00 -0.49 0.02 0.00 16 1 -0.18 0.42 0.00 -0.18 0.45 0.00 -0.21 0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 158.846911076.553581213.51829 X 0.99997 0.00714 0.00000 Y -0.00714 0.99997 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54527 0.08045 0.07137 Rotational constants (GHZ): 11.36151 1.67641 1.48720 Zero-point vibrational energy 402372.7 (Joules/Mol) 96.16938 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.45 219.74 244.45 290.08 421.53 (Kelvin) 817.27 883.83 904.18 904.28 1262.81 1378.00 1378.60 1534.01 1588.18 1597.20 1656.76 1678.23 1718.51 1725.14 1806.84 1957.92 2083.23 2108.61 2130.50 2130.86 2201.13 2325.57 2328.45 2373.05 2375.80 2670.97 2677.96 4585.33 4595.12 4612.21 4647.22 4753.81 4754.22 4789.04 4789.55 4885.85 4886.01 Zero-point correction= 0.153256 (Hartree/Particle) Thermal correction to Energy= 0.160074 Thermal correction to Enthalpy= 0.161018 Thermal correction to Gibbs Free Energy= 0.122477 Sum of electronic and zero-point Energies= -231.535815 Sum of electronic and thermal Energies= -231.528997 Sum of electronic and thermal Enthalpies= -231.528053 Sum of electronic and thermal Free Energies= -231.566594 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.448 23.316 81.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.831 Vibrational 98.670 17.355 15.156 Vibration 1 0.600 1.962 3.868 Vibration 2 0.619 1.900 2.638 Vibration 3 0.625 1.880 2.437 Vibration 4 0.639 1.838 2.118 Vibration 5 0.688 1.687 1.457 Vibration 6 0.924 1.100 0.508 Vibration 7 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.462022D-56 -56.335337 -129.716908 Total V=0 0.143623D+15 14.157223 32.598211 Vib (Bot) 0.969368D-69 -69.013511 -158.909482 Vib (Bot) 1 0.254412D+01 0.405537 0.933785 Vib (Bot) 2 0.132658D+01 0.122733 0.282603 Vib (Bot) 3 0.118617D+01 0.074147 0.170731 Vib (Bot) 4 0.988361D+00 -0.005085 -0.011708 Vib (Bot) 5 0.651654D+00 -0.185983 -0.428242 Vib (Bot) 6 0.271473D+00 -0.566273 -1.303892 Vib (Bot) 7 0.239494D+00 -0.620705 -1.429225 Vib (V=0) 0.301335D+02 1.479049 3.405637 Vib (V=0) 1 0.309279D+01 0.490350 1.129073 Vib (V=0) 2 0.191768D+01 0.282776 0.651115 Vib (V=0) 3 0.178725D+01 0.252184 0.580676 Vib (V=0) 4 0.160764D+01 0.206188 0.474765 Vib (V=0) 5 0.132137D+01 0.121025 0.278671 Vib (V=0) 6 0.106894D+01 0.028955 0.066672 Vib (V=0) 7 0.105440D+01 0.023005 0.052970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163071D+06 5.212377 12.001941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012602 -0.000000972 0.000002995 2 6 0.000012602 -0.000004051 0.000000481 3 6 -0.000002955 0.000000946 -0.000001070 4 6 -0.000016391 0.000004247 0.000006012 5 6 0.000015659 -0.000012813 0.000001977 6 6 -0.000000246 0.000016666 0.000007859 7 1 -0.000002013 0.000002033 -0.000001168 8 1 -0.000007129 0.000001414 -0.000002086 9 1 -0.000006424 0.000002348 -0.000000539 10 1 0.000000654 -0.000002247 -0.000004785 11 1 -0.000000679 -0.000001879 0.000000457 12 1 0.000004809 -0.000000504 -0.000002731 13 1 0.000002085 0.000001510 -0.000003281 14 1 -0.000006127 0.000002481 -0.000001811 15 1 -0.000003571 -0.000003193 -0.000002091 16 1 -0.000002876 -0.000005986 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016666 RMS 0.000006027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014715 RMS 0.000003777 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00187 0.00251 0.00545 0.02418 0.02443 Eigenvalues --- 0.03560 0.03585 0.04426 0.05001 0.05152 Eigenvalues --- 0.05249 0.05290 0.05296 0.09432 0.09708 Eigenvalues --- 0.12799 0.12801 0.13051 0.13726 0.13933 Eigenvalues --- 0.16157 0.16363 0.17010 0.20360 0.21753 Eigenvalues --- 0.25551 0.26612 0.30680 0.34962 0.35917 Eigenvalues --- 0.36135 0.37417 0.37625 0.37967 0.38842 Eigenvalues --- 0.38953 0.39804 0.39830 0.40788 0.40934 Eigenvalues --- 0.73943 0.740021000.000001000.000001000.00000 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 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025414 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 0.00000 0.00000 0.00000 0.00000 2.48782 R2 2.86119 0.00001 0.00000 0.00003 0.00003 2.86122 R3 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R4 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R5 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R6 2.90032 0.00000 0.00000 0.00001 0.00001 2.90033 R7 2.05366 0.00000 0.00000 -0.00002 -0.00002 2.05364 R8 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R9 2.86124 0.00000 0.00000 -0.00002 -0.00002 2.86122 R10 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R11 2.05364 0.00000 0.00000 0.00001 0.00001 2.05364 R12 2.48780 0.00001 0.00000 0.00002 0.00002 2.48782 R13 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R14 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02677 0.00000 0.00000 -0.00001 -0.00001 2.02675 A1 2.21843 0.00000 0.00000 0.00001 0.00001 2.21844 A2 2.07286 0.00000 0.00000 0.00002 0.00002 2.07288 A3 1.99189 0.00000 0.00000 -0.00002 -0.00002 1.99186 A4 2.11425 0.00000 0.00000 -0.00001 -0.00001 2.11423 A5 2.14518 0.00000 0.00000 -0.00003 -0.00003 2.14514 A6 2.02376 0.00001 0.00000 0.00005 0.00005 2.02381 A7 2.00340 0.00000 0.00000 -0.00001 -0.00001 2.00339 A8 1.89009 0.00000 0.00000 -0.00002 -0.00002 1.89007 A9 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A10 1.90658 0.00000 0.00000 0.00002 0.00002 1.90660 A11 1.90660 0.00000 0.00000 0.00000 0.00000 1.90660 A12 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 A13 2.00333 0.00001 0.00000 0.00006 0.00006 2.00339 A14 1.90662 -0.00001 0.00000 -0.00002 -0.00002 1.90660 A15 1.90665 -0.00001 0.00000 -0.00006 -0.00006 1.90660 A16 1.89006 0.00000 0.00000 0.00002 0.00002 1.89007 A17 1.89004 0.00000 0.00000 0.00003 0.00003 1.89007 A18 1.86196 0.00000 0.00000 -0.00003 -0.00003 1.86193 A19 2.21844 0.00000 0.00000 0.00001 0.00001 2.21844 A20 1.99184 0.00000 0.00000 0.00003 0.00003 1.99186 A21 2.07291 -0.00001 0.00000 -0.00003 -0.00003 2.07288 A22 2.11425 0.00000 0.00000 -0.00001 -0.00001 2.11423 A23 2.14515 0.00000 0.00000 0.00000 0.00000 2.14514 A24 2.02379 0.00000 0.00000 0.00002 0.00002 2.02381 D1 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 -3.14159 D2 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D3 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D4 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D5 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D6 2.13458 0.00000 0.00000 0.00064 0.00064 2.13522 D7 -2.13587 0.00000 0.00000 0.00064 0.00064 -2.13522 D8 3.14108 0.00000 0.00000 0.00051 0.00051 3.14159 D9 -1.00688 0.00000 0.00000 0.00051 0.00051 -1.00637 D10 1.00586 0.00000 0.00000 0.00051 0.00051 1.00637 D11 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D12 -1.01528 0.00000 0.00000 -0.00005 -0.00005 -1.01533 D13 1.01545 0.00000 0.00000 -0.00013 -0.00013 1.01533 D14 1.01539 0.00000 0.00000 -0.00007 -0.00007 1.01533 D15 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D16 -1.11084 0.00000 0.00000 -0.00010 -0.00010 -1.11094 D17 -1.01523 0.00000 0.00000 -0.00009 -0.00009 -1.01533 D18 1.11099 0.00000 0.00000 -0.00005 -0.00005 1.11094 D19 -3.14147 0.00000 0.00000 -0.00013 -0.00013 3.14159 D20 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D21 -3.14132 0.00000 0.00000 -0.00028 -0.00028 -3.14159 D22 -2.13500 0.00000 0.00000 -0.00023 -0.00023 -2.13522 D23 1.00667 0.00000 0.00000 -0.00030 -0.00030 1.00637 D24 2.13544 0.00000 0.00000 -0.00022 -0.00022 2.13522 D25 -1.00608 0.00000 0.00000 -0.00029 -0.00029 -1.00637 D26 -3.14149 -0.00001 0.00000 -0.00011 -0.00011 -3.14159 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 3.14148 0.00001 0.00000 0.00012 0.00012 3.14159 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-6.630839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0725 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5141 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.7663 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.1268 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1374 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.9095 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.9531 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.7865 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.2944 -DE/DX = 0.0 ! ! A9 A(1,3,11) 108.2929 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.2388 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.2399 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6802 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7826 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.2411 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.2432 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.2922 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.2915 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6825 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.107 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.1238 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.7692 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1374 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.9078 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.9898 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.0027 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -180.0052 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -0.0367 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 122.3025 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -122.3762 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 179.9709 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -57.6899 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 57.6314 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 180.0052 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -58.1713 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 58.181 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.1778 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0013 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -63.6463 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.1686 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 63.6549 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0072 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 0.0116 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -179.9842 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -122.3262 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 57.678 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.3517 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -57.6441 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.9938 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.0023 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.0018 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:07:19 2011.