Entering Link 1 = C:\G03W\l1.exe PID= 3416. 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_4_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_4_HF_OPTFREQ_kga08 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03265 -1.91533 -2.13833 C -0.17736 -1.98954 -3.4602 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 1.05835 -2.0392 -1.75093 H 0.65487 -2.1676 -4.15846 H -1.18509 -1.87577 -3.88738 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) 123.9602 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0541 estimate D2E/DX2 ! ! A3 A(3,1,7) 116.985 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0636 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3685 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) 179.7474 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 115.4205 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -123.3071 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -5.9065 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -64.2696 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 57.0028 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 174.4034 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 -0.177357 -1.989542 -3.460203 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 1.058353 -2.039204 -1.750929 8 1 0 0.654873 -2.167604 -4.158461 9 1 0 -1.185092 -1.875773 -3.887384 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 1.340509 0.000000 3 C 1.509312 2.517027 0.000000 4 C 2.508821 3.541611 1.535874 0.000000 5 C 3.892997 4.875751 2.584534 1.510210 0.000000 6 C 4.484879 5.399496 2.993629 2.544254 1.340805 7 H 1.103395 2.109754 2.237599 2.889317 4.314112 8 H 2.128787 1.100853 3.519802 4.441959 5.853382 9 H 2.131588 1.100435 2.774089 3.825301 4.958400 10 H 2.134114 3.228100 1.115828 2.193336 2.874929 11 H 2.159307 2.639210 1.115178 2.180000 2.841169 12 H 2.732746 3.439902 2.169839 1.116930 2.131538 13 H 2.742236 3.939491 2.176212 1.116370 2.130704 14 H 4.733709 5.704485 3.570892 2.226892 1.104992 15 H 5.584375 6.483045 4.094832 3.535369 2.124454 16 H 4.176200 5.008115 2.683434 2.841381 2.143319 6 7 8 9 10 6 C 0.000000 7 H 5.026771 0.000000 8 H 6.453050 2.444482 0.000000 9 H 5.323227 3.102289 1.882583 0.000000 10 H 2.963660 2.547111 4.142890 3.554102 0.000000 11 H 2.938666 3.134215 3.737192 2.427128 1.804491 12 H 3.247681 3.205121 4.269282 3.621147 3.106437 13 H 3.232026 2.671573 4.663945 4.477563 2.531936 14 H 2.098440 5.042202 6.621255 5.816573 3.906348 15 H 1.101268 6.103918 7.542274 6.354870 4.011165 16 H 1.098781 4.810416 6.079014 4.866956 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 -1.835382 0.133173 0.401040 2 6 0 -2.817918 -0.281190 -0.411297 3 6 0 -0.405857 -0.341532 0.305463 4 6 0 0.532600 0.814680 -0.070545 5 6 0 1.995836 0.465751 -0.204419 6 6 0 2.546018 -0.738924 0.004908 7 1 0 -2.066812 0.869334 1.189702 8 1 0 -3.845227 0.098361 -0.299705 9 1 0 -2.628873 -1.010930 -1.212982 10 1 0 -0.121928 -0.772045 1.294965 11 1 0 -0.326639 -1.151154 -0.457335 12 1 0 0.199010 1.244701 -1.045908 13 1 0 0.449005 1.621087 0.696920 14 1 0 2.664051 1.293900 -0.502184 15 1 0 3.629937 -0.889137 -0.118980 16 1 0 1.955692 -1.615858 0.304610 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1728889 1.5315099 1.4428582 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 213.4195159740 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) = -231.683716380 A.U. after 12 cycles Convg = 0.3860D-08 -V/T = 2.0041 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 -- -11.18141 -11.18075 -11.17822 -11.17625 -11.16774 Alpha occ. eigenvalues -- -11.16539 -1.09617 -1.04417 -0.96544 -0.87085 Alpha occ. eigenvalues -- -0.75452 -0.73047 -0.64961 -0.63352 -0.59458 Alpha occ. eigenvalues -- -0.58935 -0.55633 -0.50270 -0.49771 -0.48087 Alpha occ. eigenvalues -- -0.46582 -0.35891 -0.35491 Alpha virt. eigenvalues -- 0.18409 0.18846 0.27048 0.28708 0.29065 Alpha virt. eigenvalues -- 0.30762 0.32428 0.33697 0.36017 0.37021 Alpha virt. eigenvalues -- 0.37780 0.39487 0.42070 0.51669 0.52483 Alpha virt. eigenvalues -- 0.59195 0.60484 0.88670 0.90197 0.93694 Alpha virt. eigenvalues -- 0.97201 0.97900 0.99636 1.03347 1.06575 Alpha virt. eigenvalues -- 1.07887 1.09824 1.10597 1.11266 1.13330 Alpha virt. eigenvalues -- 1.16942 1.19098 1.27185 1.30976 1.31494 Alpha virt. eigenvalues -- 1.34055 1.36724 1.36967 1.38818 1.41456 Alpha virt. eigenvalues -- 1.41965 1.48302 1.61470 1.63677 1.67401 Alpha virt. eigenvalues -- 1.73275 1.75571 1.98337 2.07198 2.21789 Alpha virt. eigenvalues -- 2.61406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274732 0.538948 0.275426 -0.089246 0.003911 -0.000019 2 C 0.538948 5.203878 -0.080142 0.001054 -0.000029 0.000001 3 C 0.275426 -0.080142 5.444132 0.235067 -0.063876 -0.004795 4 C -0.089246 0.001054 0.235067 5.457139 0.263584 -0.070926 5 C 0.003911 -0.000029 -0.063876 0.263584 5.253315 0.539491 6 C -0.000019 0.000001 -0.004795 -0.070926 0.539491 5.217055 7 H 0.394638 -0.039101 -0.037885 -0.000117 -0.000035 0.000000 8 H -0.049784 0.391927 0.002464 -0.000068 0.000000 0.000000 9 H -0.053013 0.396088 -0.001434 0.000071 -0.000002 0.000000 10 H -0.049876 0.000963 0.384558 -0.045838 0.000277 0.000693 11 H -0.047361 0.001407 0.390911 -0.043284 -0.000178 0.001057 12 H -0.000251 0.000903 -0.044141 0.381193 -0.049099 0.001098 13 H -0.000193 0.000190 -0.044899 0.382746 -0.050323 0.000967 14 H -0.000034 0.000000 0.002072 -0.039031 0.400158 -0.042933 15 H 0.000000 0.000000 0.000049 0.002337 -0.049462 0.393200 16 H 0.000036 -0.000001 0.000748 -0.002300 -0.049090 0.395084 7 8 9 10 11 12 1 C 0.394638 -0.049784 -0.053013 -0.049876 -0.047361 -0.000251 2 C -0.039101 0.391927 0.396088 0.000963 0.001407 0.000903 3 C -0.037885 0.002464 -0.001434 0.384558 0.390911 -0.044141 4 C -0.000117 -0.000068 0.000071 -0.045838 -0.043284 0.381193 5 C -0.000035 0.000000 -0.000002 0.000277 -0.000178 -0.049099 6 C 0.000000 0.000000 0.000000 0.000693 0.001057 0.001098 7 H 0.461033 -0.001746 0.002014 -0.000579 0.001935 0.000225 8 H -0.001746 0.470396 -0.019819 -0.000062 0.000068 -0.000011 9 H 0.002014 -0.019819 0.470368 0.000056 0.002201 0.000072 10 H -0.000579 -0.000062 0.000056 0.511759 -0.022170 0.003026 11 H 0.001935 0.000068 0.002201 -0.022170 0.496588 -0.001695 12 H 0.000225 -0.000011 0.000072 0.003026 -0.001695 0.509284 13 H 0.001371 0.000000 0.000002 -0.001823 0.002896 -0.024257 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000006 -0.000902 15 H 0.000000 0.000000 0.000000 -0.000013 -0.000015 -0.000048 16 H 0.000000 0.000000 0.000000 0.000470 0.000342 0.000049 13 14 15 16 1 C -0.000193 -0.000034 0.000000 0.000036 2 C 0.000190 0.000000 0.000000 -0.000001 3 C -0.044899 0.002072 0.000049 0.000748 4 C 0.382746 -0.039031 0.002337 -0.002300 5 C -0.050323 0.400158 -0.049462 -0.049090 6 C 0.000967 -0.042933 0.393200 0.395084 7 H 0.001371 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H -0.001823 -0.000014 -0.000013 0.000470 11 H 0.002896 -0.000006 -0.000015 0.000342 12 H -0.024257 -0.000902 -0.000048 0.000049 13 H 0.520011 -0.000732 -0.000050 0.000047 14 H -0.000732 0.464336 -0.002366 0.001964 15 H -0.000050 -0.002366 0.470478 -0.020880 16 H 0.000047 0.001964 -0.020880 0.467293 Mulliken atomic charges: 1 1 C -0.197914 2 C -0.416085 3 C -0.458255 4 C -0.432378 5 C -0.198642 6 C -0.429972 7 H 0.218245 8 H 0.206635 9 H 0.203396 10 H 0.218572 11 H 0.217303 12 H 0.224553 13 H 0.214045 14 H 0.217486 15 H 0.206770 16 H 0.206239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020331 2 C -0.006053 3 C -0.022379 4 C 0.006220 5 C 0.018844 6 C -0.016962 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): = 859.4649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0039 Y= 0.2962 Z= 0.0560 Tot= 0.3014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7301 YY= -38.3916 ZZ= -40.4687 XY= -0.2250 XZ= -0.1816 YZ= 0.8391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4668 YY= 0.8052 ZZ= -1.2719 XY= -0.2250 XZ= -0.1816 YZ= 0.8391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7237 YYY= -0.0127 ZZZ= 0.8913 XYY= 4.2705 XXY= 2.9749 XXZ= -4.0840 XZZ= -4.1402 YZZ= 0.6957 YYZ= 0.0537 XYZ= -5.5292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -901.5593 YYYY= -146.9476 ZZZZ= -85.0995 XXXY= -13.9506 XXXZ= -1.9953 YYYX= -0.0168 YYYZ= 1.5978 ZZZX= 0.7372 ZZZY= 1.7235 XXYY= -185.4414 XXZZ= -188.6341 YYZZ= -36.5323 XXYZ= 5.6147 YYXZ= 0.7703 ZZXY= 2.2561 N-N= 2.134195159740D+02 E-N=-9.645624786789D+02 KE= 2.307474092615D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008579913 -0.003883837 -0.027986982 2 6 0.005019356 -0.000122819 0.013340561 3 6 -0.008318461 0.019748157 -0.001674946 4 6 0.008906595 -0.020879992 0.003501636 5 6 -0.022451922 0.014839844 0.016313909 6 6 0.005977326 -0.010699550 -0.000240348 7 1 -0.017877336 0.002260190 -0.004930585 8 1 -0.016056718 0.003130662 0.010967070 9 1 0.017630632 -0.001808761 0.006018101 10 1 -0.007627048 -0.016446151 -0.007047370 11 1 0.017920127 -0.003150652 0.009538226 12 1 0.007573618 0.015277626 0.010061011 13 1 -0.014893922 0.001250911 -0.010950921 14 1 0.004134212 0.014645338 -0.012704054 15 1 0.013155771 0.001478125 -0.014759567 16 1 -0.001672142 -0.015639090 0.010554258 ------------------------------------------------------------------- Cartesian Forces: Max 0.027986982 RMS 0.012052978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031003492 RMS 0.009194742 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=-1.49452540D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02992715 RMS(Int)= 0.00027928 Iteration 2 RMS(Cart)= 0.00033627 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53320 -0.03100 0.00000 -0.05292 -0.05292 2.48028 R2 2.85219 -0.00014 0.00000 -0.00044 -0.00044 2.85175 R3 2.08511 -0.01860 0.00000 -0.05345 -0.05345 2.03166 R4 2.08031 -0.01960 0.00000 -0.05587 -0.05587 2.02444 R5 2.07952 -0.01867 0.00000 -0.05314 -0.05314 2.02638 R6 2.90238 0.00077 0.00000 0.00254 0.00254 2.90492 R7 2.10861 -0.01896 0.00000 -0.05663 -0.05663 2.05198 R8 2.10738 -0.02053 0.00000 -0.06119 -0.06119 2.04619 R9 2.85388 0.00037 0.00000 0.00111 0.00111 2.85500 R10 2.11069 -0.01948 0.00000 -0.05838 -0.05838 2.05232 R11 2.10963 -0.01823 0.00000 -0.05453 -0.05453 2.05511 R12 2.53375 -0.03069 0.00000 -0.05244 -0.05244 2.48131 R13 2.08813 -0.01968 0.00000 -0.05682 -0.05682 2.03131 R14 2.08110 -0.01979 0.00000 -0.05648 -0.05648 2.02462 R15 2.07640 -0.01893 0.00000 -0.05361 -0.05361 2.02279 A1 2.16351 0.00341 0.00000 0.01452 0.01452 2.17803 A2 2.07789 0.00008 0.00000 0.00293 0.00293 2.08082 A3 2.04177 -0.00349 0.00000 -0.01748 -0.01748 2.02429 A4 2.11296 0.00175 0.00000 0.00999 0.00999 2.12295 A5 2.11828 0.00049 0.00000 0.00281 0.00281 2.12109 A6 2.05195 -0.00224 0.00000 -0.01280 -0.01280 2.03915 A7 1.93634 0.00082 0.00000 0.00576 0.00579 1.94213 A8 1.88199 0.00302 0.00000 0.02749 0.02758 1.90957 A9 1.91658 -0.00101 0.00000 -0.00319 -0.00319 1.91339 A10 1.93058 -0.00348 0.00000 -0.02591 -0.02599 1.90459 A11 1.91312 0.00081 0.00000 0.00276 0.00270 1.91582 A12 1.88430 -0.00018 0.00000 -0.00700 -0.00715 1.87715 A13 2.02616 -0.00406 0.00000 -0.01331 -0.01325 2.01291 A14 1.89771 -0.00005 0.00000 -0.00486 -0.00481 1.89290 A15 1.90681 0.00073 0.00000 -0.00053 -0.00049 1.90632 A16 1.87645 0.00318 0.00000 0.02349 0.02347 1.89992 A17 1.87590 0.00234 0.00000 0.01651 0.01648 1.89238 A18 1.87534 -0.00208 0.00000 -0.02229 -0.02247 1.85288 A19 2.20349 0.00251 0.00000 0.01067 0.01067 2.21416 A20 2.02266 -0.00376 0.00000 -0.01965 -0.01965 2.00301 A21 2.05703 0.00125 0.00000 0.00898 0.00898 2.06602 A22 2.10466 0.00128 0.00000 0.00733 0.00733 2.11199 A23 2.14028 0.00003 0.00000 0.00016 0.00016 2.14044 A24 2.03825 -0.00131 0.00000 -0.00749 -0.00750 2.03075 D1 -3.13983 0.00017 0.00000 0.00452 0.00454 -3.13530 D2 0.00110 0.00034 0.00000 0.00838 0.00840 0.00950 D3 -0.00375 0.00002 0.00000 -0.00031 -0.00032 -0.00407 D4 3.13718 0.00019 0.00000 0.00356 0.00354 3.14073 D5 2.01447 0.00086 0.00000 0.00392 0.00388 2.01835 D6 -2.15211 -0.00098 0.00000 -0.00680 -0.00676 -2.15887 D7 -0.10309 -0.00002 0.00000 -0.00119 -0.00117 -0.10426 D8 -1.12172 0.00100 0.00000 0.00860 0.00854 -1.11317 D9 0.99489 -0.00084 0.00000 -0.00213 -0.00210 0.99279 D10 3.04391 0.00012 0.00000 0.00349 0.00349 3.04740 D11 -3.13673 0.00045 0.00000 -0.00213 -0.00218 -3.13890 D12 -1.01926 0.00177 0.00000 0.01567 0.01562 -1.00364 D13 1.02258 -0.00034 0.00000 -0.01406 -0.01409 1.00849 D14 1.05868 -0.00160 0.00000 -0.02337 -0.02329 1.03539 D15 -3.10703 -0.00028 0.00000 -0.00557 -0.00550 -3.11253 D16 -1.06520 -0.00238 0.00000 -0.03529 -0.03520 -1.10040 D17 -1.01713 0.00026 0.00000 -0.00054 -0.00058 -1.01771 D18 1.10033 0.00158 0.00000 0.01726 0.01722 1.11755 D19 -3.14101 -0.00053 0.00000 -0.01246 -0.01249 3.12969 D20 -0.03045 -0.00008 0.00000 0.00115 0.00114 -0.02931 D21 3.11330 -0.00014 0.00000 -0.00082 -0.00083 3.11248 D22 -2.15921 0.00027 0.00000 -0.00168 -0.00160 -2.16082 D23 0.98455 0.00021 0.00000 -0.00366 -0.00357 0.98097 D24 2.10975 -0.00008 0.00000 0.00424 0.00416 2.11391 D25 -1.02967 -0.00014 0.00000 0.00226 0.00219 -1.02748 D26 -3.14010 -0.00008 0.00000 -0.00208 -0.00209 3.14099 D27 0.00050 -0.00003 0.00000 -0.00092 -0.00093 -0.00043 D28 -0.00071 -0.00002 0.00000 -0.00010 -0.00009 -0.00080 D29 3.13989 0.00003 0.00000 0.00106 0.00107 3.14096 Item Value Threshold Converged? Maximum Force 0.031003 0.000450 NO RMS Force 0.009195 0.000300 NO Maximum Displacement 0.083067 0.001800 NO RMS Displacement 0.029953 0.001200 NO Predicted change in Energy=-7.804362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019855 -1.915022 -2.148482 2 6 0 -0.173645 -1.986174 -3.444694 3 6 0 -1.066468 -1.682271 -1.127185 4 6 0 -1.228476 -2.896561 -0.198584 5 6 0 -2.297916 -2.762564 0.860122 6 6 0 -3.064238 -1.718819 1.077980 7 1 0 1.014396 -2.037042 -1.758789 8 1 0 0.635625 -2.159246 -4.124976 9 1 0 -1.149866 -1.870774 -3.873099 10 1 0 -0.820096 -0.808826 -0.530961 11 1 0 -2.002802 -1.479652 -1.631837 12 1 0 -1.445232 -3.768947 -0.808043 13 1 0 -0.280490 -3.099507 0.294192 14 1 0 -2.422566 -3.627399 1.486207 15 1 0 -3.797336 -1.725791 1.859248 16 1 0 -2.997846 -0.822469 0.496661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312505 0.000000 3 C 1.509079 2.502067 0.000000 4 C 2.514727 3.532521 1.537220 0.000000 5 C 3.891284 4.862793 2.575439 1.510800 0.000000 6 C 4.467682 5.374159 2.975764 2.527195 1.313055 7 H 1.075110 2.063081 2.203356 2.864173 4.284447 8 H 2.084549 1.071287 3.480140 4.408521 5.815570 9 H 2.084348 1.072312 2.753640 3.815819 4.951433 10 H 2.132033 3.208409 1.085859 2.153110 2.817118 11 H 2.132513 2.624658 1.082797 2.159033 2.818300 12 H 2.716670 3.427410 2.144651 1.086039 2.126653 13 H 2.731276 3.902588 2.155604 1.087516 2.122220 14 H 4.701981 5.662601 3.528787 2.190547 1.074923 15 H 5.537929 6.428898 4.047013 3.493482 2.078800 16 H 4.158963 4.986441 2.665775 2.813520 2.094272 6 7 8 9 10 6 C 0.000000 7 H 4.978331 0.000000 8 H 6.399509 2.399425 0.000000 9 H 5.310470 3.030178 1.826098 0.000000 10 H 2.907395 2.526151 4.106057 3.522267 0.000000 11 H 2.920095 3.070877 3.693086 2.429760 1.749494 12 H 3.222001 3.154866 4.233574 3.617301 3.038072 13 H 3.204665 2.649583 4.610032 4.430791 2.493846 14 H 2.054524 4.987178 6.556933 5.781665 3.818537 15 H 1.071382 6.028253 7.459890 6.315846 3.926560 16 H 1.070413 4.760287 6.028981 4.858886 2.408067 11 12 13 14 15 11 H 0.000000 12 H 2.496075 0.000000 13 H 3.049569 1.737727 0.000000 14 H 3.809359 2.497759 2.507601 0.000000 15 H 3.933015 4.101380 4.087139 2.375976 0.000000 16 H 2.439775 3.576953 3.551045 3.029485 1.819840 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 -1.836429 0.122762 0.391131 2 6 0 -2.807858 -0.272257 -0.398144 3 6 0 -0.404233 -0.342582 0.293215 4 6 0 0.535938 0.818376 -0.069137 5 6 0 1.996339 0.452381 -0.194817 6 6 0 2.531770 -0.730268 0.002081 7 1 0 -2.047774 0.836557 1.166818 8 1 0 -3.807587 0.096159 -0.286491 9 1 0 -2.638430 -0.981880 -1.184010 10 1 0 -0.096492 -0.765904 1.244626 11 1 0 -0.325764 -1.123778 -0.452457 12 1 0 0.200878 1.252340 -1.006629 13 1 0 0.441201 1.602542 0.678393 14 1 0 2.641570 1.264861 -0.475908 15 1 0 3.585440 -0.885416 -0.114407 16 1 0 1.953796 -1.585954 0.284092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5526336 1.5455693 1.4551094 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 215.7011698579 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) = -231.690824437 A.U. after 11 cycles Convg = 0.2834D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001024417 0.000155492 0.003724066 2 6 -0.001049339 -0.000080610 -0.002223333 3 6 0.000418901 0.003308489 -0.000837867 4 6 0.000824347 -0.003367963 0.000477477 5 6 0.001278622 -0.002120910 -0.000031567 6 6 -0.001256692 0.002296511 -0.000048133 7 1 0.000950886 -0.000017935 0.001738504 8 1 0.000559578 -0.000344216 -0.001607141 9 1 -0.001169292 0.000117721 -0.001707562 10 1 0.000365801 0.000137514 0.000255928 11 1 -0.000971038 -0.000343652 -0.000383223 12 1 -0.000594966 -0.000538136 -0.000018966 13 1 0.000434613 0.000216049 0.000106706 14 1 0.000868537 -0.001854697 0.000177146 15 1 -0.001175151 0.000675316 0.000953576 16 1 -0.000509226 0.001761027 -0.000575610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724066 RMS 0.001309231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005730526 RMS 0.001240879 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= 9.11D-01 RLast= 2.11D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00291 0.00631 0.00643 0.01561 0.01568 Eigenvalues --- 0.02872 0.02872 0.02875 0.02876 0.03779 Eigenvalues --- 0.04228 0.05351 0.05448 0.09131 0.09800 Eigenvalues --- 0.12714 0.13131 0.15764 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.21916 0.21967 Eigenvalues --- 0.22000 0.22023 0.28686 0.31281 0.31417 Eigenvalues --- 0.31892 0.31932 0.31978 0.32148 0.33186 Eigenvalues --- 0.33371 0.33560 0.33609 0.33759 0.35527 Eigenvalues --- 0.57057 0.614491000.000001000.000001000.00000 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=-2.13992580D-04. Quartic linear search produced a step of -0.06723. Iteration 1 RMS(Cart)= 0.02338969 RMS(Int)= 0.00015730 Iteration 2 RMS(Cart)= 0.00025225 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48028 0.00573 0.00356 0.00496 0.00851 2.48879 R2 2.85175 0.00030 0.00003 0.00087 0.00090 2.85264 R3 2.03166 0.00151 0.00359 -0.00041 0.00319 2.03485 R4 2.02444 0.00150 0.00376 -0.00068 0.00307 2.02751 R5 2.02638 0.00176 0.00357 0.00027 0.00384 2.03022 R6 2.90492 0.00296 -0.00017 0.00977 0.00960 2.91452 R7 2.05198 0.00033 0.00381 -0.00396 -0.00015 2.05182 R8 2.04619 0.00095 0.00411 -0.00256 0.00156 2.04775 R9 2.85500 0.00096 -0.00007 0.00296 0.00289 2.85788 R10 2.05232 0.00056 0.00392 -0.00344 0.00048 2.05280 R11 2.05511 0.00039 0.00367 -0.00362 0.00004 2.05515 R12 2.48131 0.00553 0.00353 0.00468 0.00821 2.48952 R13 2.03131 0.00149 0.00382 -0.00073 0.00309 2.03440 R14 2.02462 0.00150 0.00380 -0.00074 0.00306 2.02767 R15 2.02279 0.00176 0.00360 0.00020 0.00380 2.02659 A1 2.17803 -0.00017 -0.00098 0.00059 -0.00039 2.17764 A2 2.08082 0.00139 -0.00020 0.00823 0.00803 2.08885 A3 2.02429 -0.00122 0.00118 -0.00888 -0.00771 2.01658 A4 2.12295 0.00043 -0.00067 0.00346 0.00279 2.12574 A5 2.12109 0.00089 -0.00019 0.00547 0.00528 2.12637 A6 2.03915 -0.00132 0.00086 -0.00893 -0.00807 2.03107 A7 1.94213 -0.00081 -0.00039 -0.00391 -0.00430 1.93782 A8 1.90957 0.00004 -0.00185 0.00174 -0.00012 1.90945 A9 1.91339 0.00055 0.00021 0.00320 0.00341 1.91680 A10 1.90459 0.00027 0.00175 -0.00226 -0.00051 1.90408 A11 1.91582 -0.00016 -0.00018 -0.00181 -0.00198 1.91384 A12 1.87715 0.00014 0.00048 0.00326 0.00375 1.88090 A13 2.01291 -0.00065 0.00089 -0.00453 -0.00365 2.00927 A14 1.89290 0.00063 0.00032 0.00449 0.00481 1.89772 A15 1.90632 -0.00016 0.00003 -0.00281 -0.00279 1.90353 A16 1.89992 -0.00014 -0.00158 0.00150 -0.00007 1.89985 A17 1.89238 0.00032 -0.00111 0.00152 0.00040 1.89278 A18 1.85288 0.00006 0.00151 0.00017 0.00170 1.85457 A19 2.21416 -0.00017 -0.00072 0.00025 -0.00047 2.21369 A20 2.00301 -0.00135 0.00132 -0.00984 -0.00852 1.99449 A21 2.06602 0.00152 -0.00060 0.00959 0.00899 2.07500 A22 2.11199 0.00044 -0.00049 0.00325 0.00276 2.11475 A23 2.14044 0.00057 -0.00001 0.00332 0.00331 2.14375 A24 2.03075 -0.00100 0.00050 -0.00657 -0.00607 2.02469 D1 -3.13530 0.00017 -0.00031 0.00768 0.00739 -3.12790 D2 0.00950 0.00011 -0.00056 0.00649 0.00594 0.01544 D3 -0.00407 0.00006 0.00002 0.00067 0.00067 -0.00340 D4 3.14073 0.00001 -0.00024 -0.00053 -0.00078 3.13994 D5 2.01835 -0.00013 -0.00026 -0.00505 -0.00531 2.01304 D6 -2.15887 -0.00029 0.00045 -0.00922 -0.00876 -2.16763 D7 -0.10426 0.00023 0.00008 -0.00237 -0.00228 -0.10653 D8 -1.11317 -0.00004 -0.00057 0.00167 0.00108 -1.11209 D9 0.99279 -0.00020 0.00014 -0.00250 -0.00237 0.99042 D10 3.04740 0.00032 -0.00023 0.00435 0.00411 3.05152 D11 -3.13890 -0.00021 0.00015 -0.03682 -0.03666 3.10762 D12 -1.00364 -0.00036 -0.00105 -0.03454 -0.03558 -1.03922 D13 1.00849 -0.00004 0.00095 -0.03339 -0.03245 0.97605 D14 1.03539 0.00008 0.00157 -0.03502 -0.03346 1.00193 D15 -3.11253 -0.00008 0.00037 -0.03274 -0.03237 3.13828 D16 -1.10040 0.00025 0.00237 -0.03159 -0.02924 -1.12964 D17 -1.01771 -0.00016 0.00004 -0.03659 -0.03655 -1.05426 D18 1.11755 -0.00032 -0.00116 -0.03431 -0.03546 1.08209 D19 3.12969 0.00001 0.00084 -0.03317 -0.03233 3.09736 D20 -0.02931 0.00027 -0.00008 0.01088 0.01080 -0.01851 D21 3.11248 0.00028 0.00006 0.01055 0.01061 3.12309 D22 -2.16082 0.00002 0.00011 0.00701 0.00711 -2.15370 D23 0.98097 0.00002 0.00024 0.00668 0.00692 0.98789 D24 2.11391 -0.00014 -0.00028 0.00520 0.00493 2.11884 D25 -1.02748 -0.00014 -0.00015 0.00488 0.00474 -1.02275 D26 3.14099 0.00005 0.00014 0.00129 0.00143 -3.14076 D27 -0.00043 0.00006 0.00006 0.00181 0.00187 0.00144 D28 -0.00080 0.00005 0.00001 0.00163 0.00163 0.00083 D29 3.14096 0.00006 -0.00007 0.00214 0.00207 -3.14016 Item Value Threshold Converged? Maximum Force 0.005731 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.060876 0.001800 NO RMS Displacement 0.023428 0.001200 NO Predicted change in Energy=-1.439310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019736 -1.905690 -2.143719 2 6 0 -0.157021 -1.985599 -3.446366 3 6 0 -1.083227 -1.683404 -1.137334 4 6 0 -1.241049 -2.905751 -0.210162 5 6 0 -2.293403 -2.763276 0.866586 6 6 0 -3.054443 -1.712038 1.092992 7 1 0 1.008386 -2.017417 -1.731920 8 1 0 0.661502 -2.157284 -4.118442 9 1 0 -1.128076 -1.880887 -3.893921 10 1 0 -0.852310 -0.809134 -0.536299 11 1 0 -2.017625 -1.493368 -1.652139 12 1 0 -1.475162 -3.775876 -0.816878 13 1 0 -0.286527 -3.115200 0.267083 14 1 0 -2.404577 -3.630751 1.494366 15 1 0 -3.775653 -1.709365 1.887457 16 1 0 -2.997651 -0.816025 0.506454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317011 0.000000 3 C 1.509553 2.506154 0.000000 4 C 2.515620 3.534801 1.542300 0.000000 5 C 3.892043 4.875497 2.578051 1.512327 0.000000 6 C 4.468151 5.392185 2.976720 2.532105 1.317400 7 H 1.076796 2.073285 2.199987 2.857419 4.267358 8 H 2.091577 1.072913 3.486495 4.410733 5.826594 9 H 2.093154 1.074346 2.764015 3.825335 4.979862 10 H 2.132299 3.214963 1.085778 2.157148 2.804195 11 H 2.136001 2.631234 1.083622 2.162682 2.834201 12 H 2.737302 3.443370 2.152846 1.086293 2.128128 13 H 2.714531 3.883616 2.158045 1.087540 2.123865 14 H 4.699871 5.671761 3.530435 2.187427 1.076559 15 H 5.540208 6.451393 4.049592 3.500794 2.085659 16 H 4.161179 5.006183 2.668221 2.822435 2.101772 6 7 8 9 10 6 C 0.000000 7 H 4.957818 0.000000 8 H 6.416037 2.415653 0.000000 9 H 5.348710 3.042591 1.824663 0.000000 10 H 2.884304 2.520248 4.115931 3.535297 0.000000 11 H 2.942542 3.072089 3.701507 2.442755 1.752493 12 H 3.225083 3.177654 4.252705 3.630378 3.044377 13 H 3.211284 2.622582 4.587940 4.421050 2.506686 14 H 2.065160 4.965892 6.563198 5.807333 3.807185 15 H 1.072999 6.006814 7.480629 6.361086 3.902684 16 H 1.072423 4.743626 6.047978 4.898218 2.385344 11 12 13 14 15 11 H 0.000000 12 H 2.490336 0.000000 13 H 3.051303 1.739056 0.000000 14 H 3.823432 2.495340 2.501630 0.000000 15 H 3.958037 4.108060 4.095850 2.392926 0.000000 16 H 2.465516 3.581885 3.562821 3.041445 1.819482 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 -1.832582 0.109062 0.402659 2 6 0 -2.819073 -0.255568 -0.390057 3 6 0 -0.403360 -0.358122 0.269202 4 6 0 0.533744 0.818119 -0.072825 5 6 0 1.999082 0.460601 -0.182805 6 6 0 2.538181 -0.727303 0.001045 7 1 0 -2.021721 0.801258 1.205517 8 1 0 -3.816840 0.116375 -0.258676 9 1 0 -2.668972 -0.942628 -1.202238 10 1 0 -0.082172 -0.808026 1.203728 11 1 0 -0.334793 -1.115208 -0.503039 12 1 0 0.209297 1.261512 -1.009931 13 1 0 0.424025 1.591375 0.683998 14 1 0 2.638435 1.287815 -0.439563 15 1 0 3.595586 -0.878919 -0.100117 16 1 0 1.961199 -1.594291 0.257004 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5914926 1.5402407 1.4497675 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 215.3539577074 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) = -231.690957104 A.U. after 11 cycles Convg = 0.1488D-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 -0.000248572 -0.000465699 -0.001267293 2 6 0.000182362 0.000038199 0.001597047 3 6 -0.000047377 0.000807349 -0.000570534 4 6 0.000368409 -0.000308683 0.000044160 5 6 -0.000875554 0.001024811 0.000378886 6 6 0.000832445 -0.001209518 -0.000369637 7 1 0.000129997 0.000091227 0.000010674 8 1 0.000218075 0.000007762 -0.000277258 9 1 -0.000147156 0.000021329 -0.000055646 10 1 0.000228151 -0.000051807 0.000262843 11 1 -0.000285783 -0.000113629 -0.000037092 12 1 -0.000294553 0.000040342 -0.000291720 13 1 0.000218132 0.000093669 0.000246544 14 1 -0.000079720 -0.000078527 0.000213903 15 1 -0.000209573 0.000005406 0.000215455 16 1 0.000010717 0.000097768 -0.000100332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597047 RMS 0.000474105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001292578 RMS 0.000269212 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= 9.22D-01 RLast= 1.09D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00306 0.00618 0.00642 0.01570 0.01587 Eigenvalues --- 0.02869 0.02872 0.02875 0.02883 0.03829 Eigenvalues --- 0.04260 0.05326 0.05406 0.08913 0.09764 Eigenvalues --- 0.12685 0.13125 0.15346 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16111 0.21775 0.22000 Eigenvalues --- 0.22017 0.22175 0.27713 0.31145 0.31414 Eigenvalues --- 0.31894 0.31961 0.31997 0.32191 0.33184 Eigenvalues --- 0.33376 0.33561 0.33621 0.33754 0.34736 Eigenvalues --- 0.57056 0.710261000.000001000.000001000.00000 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=-1.98280512D-05. Quartic linear search produced a step of -0.06554. Iteration 1 RMS(Cart)= 0.00935810 RMS(Int)= 0.00002525 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48879 -0.00129 -0.00056 -0.00101 -0.00157 2.48722 R2 2.85264 0.00014 -0.00006 0.00053 0.00047 2.85311 R3 2.03485 0.00011 -0.00021 0.00069 0.00049 2.03533 R4 2.02751 0.00034 -0.00020 0.00130 0.00109 2.02860 R5 2.03022 0.00016 -0.00025 0.00090 0.00065 2.03087 R6 2.91452 0.00047 -0.00063 0.00280 0.00217 2.91670 R7 2.05182 0.00015 0.00001 0.00037 0.00038 2.05220 R8 2.04775 0.00024 -0.00010 0.00086 0.00076 2.04851 R9 2.85788 0.00045 -0.00019 0.00172 0.00153 2.85942 R10 2.05280 0.00019 -0.00003 0.00058 0.00054 2.05334 R11 2.05515 0.00028 0.00000 0.00077 0.00077 2.05592 R12 2.48952 -0.00129 -0.00054 -0.00106 -0.00160 2.48792 R13 2.03440 0.00020 -0.00020 0.00091 0.00071 2.03511 R14 2.02767 0.00030 -0.00020 0.00119 0.00099 2.02866 R15 2.02659 0.00014 -0.00025 0.00083 0.00059 2.02717 A1 2.17764 0.00000 0.00003 -0.00005 -0.00002 2.17762 A2 2.08885 -0.00003 -0.00053 0.00094 0.00041 2.08926 A3 2.01658 0.00003 0.00051 -0.00086 -0.00035 2.01623 A4 2.12574 0.00011 -0.00018 0.00103 0.00085 2.12659 A5 2.12637 -0.00007 -0.00035 0.00031 -0.00003 2.12634 A6 2.03107 -0.00004 0.00053 -0.00135 -0.00082 2.03026 A7 1.93782 -0.00031 0.00028 -0.00242 -0.00214 1.93568 A8 1.90945 0.00013 0.00001 0.00048 0.00049 1.90994 A9 1.91680 0.00018 -0.00022 0.00160 0.00138 1.91817 A10 1.90408 -0.00004 0.00003 -0.00113 -0.00110 1.90298 A11 1.91384 -0.00004 0.00013 -0.00108 -0.00095 1.91289 A12 1.88090 0.00010 -0.00025 0.00268 0.00244 1.88334 A13 2.00927 0.00032 0.00024 0.00044 0.00068 2.00995 A14 1.89772 -0.00022 -0.00032 -0.00135 -0.00166 1.89605 A15 1.90353 -0.00010 0.00018 -0.00031 -0.00013 1.90341 A16 1.89985 -0.00012 0.00000 -0.00139 -0.00138 1.89847 A17 1.89278 -0.00009 -0.00003 0.00019 0.00016 1.89294 A18 1.85457 0.00021 -0.00011 0.00263 0.00252 1.85709 A19 2.21369 -0.00003 0.00003 -0.00019 -0.00016 2.21354 A20 1.99449 0.00015 0.00056 -0.00031 0.00024 1.99473 A21 2.07500 -0.00012 -0.00059 0.00050 -0.00009 2.07491 A22 2.11475 0.00003 -0.00018 0.00053 0.00035 2.11510 A23 2.14375 -0.00004 -0.00022 0.00023 0.00001 2.14376 A24 2.02469 0.00001 0.00040 -0.00076 -0.00036 2.02433 D1 -3.12790 -0.00008 -0.00048 -0.00251 -0.00300 -3.13090 D2 0.01544 -0.00003 -0.00039 -0.00091 -0.00130 0.01414 D3 -0.00340 -0.00002 -0.00004 0.00021 0.00017 -0.00323 D4 3.13994 0.00003 0.00005 0.00181 0.00187 -3.14138 D5 2.01304 0.00000 0.00035 -0.00338 -0.00303 2.01001 D6 -2.16763 -0.00016 0.00057 -0.00601 -0.00543 -2.17307 D7 -0.10653 0.00014 0.00015 -0.00150 -0.00136 -0.10789 D8 -1.11209 -0.00005 -0.00007 -0.00602 -0.00609 -1.11818 D9 0.99042 -0.00022 0.00016 -0.00865 -0.00849 0.98193 D10 3.05152 0.00009 -0.00027 -0.00414 -0.00441 3.04710 D11 3.10762 0.00006 0.00240 0.00771 0.01011 3.11773 D12 -1.03922 -0.00004 0.00233 0.00517 0.00750 -1.03173 D13 0.97605 0.00003 0.00213 0.00739 0.00951 0.98556 D14 1.00193 0.00012 0.00219 0.00937 0.01156 1.01350 D15 3.13828 0.00002 0.00212 0.00683 0.00895 -3.13596 D16 -1.12964 0.00009 0.00192 0.00905 0.01097 -1.11867 D17 -1.05426 0.00005 0.00240 0.00741 0.00981 -1.04445 D18 1.08209 -0.00005 0.00232 0.00487 0.00719 1.08928 D19 3.09736 0.00003 0.00212 0.00709 0.00921 3.10657 D20 -0.01851 0.00002 -0.00071 0.01041 0.00970 -0.00881 D21 3.12309 -0.00001 -0.00070 0.00843 0.00773 3.13082 D22 -2.15370 0.00018 -0.00047 0.01293 0.01246 -2.14124 D23 0.98789 0.00014 -0.00045 0.01095 0.01049 0.99839 D24 2.11884 0.00004 -0.00032 0.01046 0.01014 2.12898 D25 -1.02275 0.00001 -0.00031 0.00848 0.00817 -1.01458 D26 -3.14076 -0.00002 -0.00009 -0.00105 -0.00114 3.14129 D27 0.00144 0.00000 -0.00012 -0.00023 -0.00035 0.00109 D28 0.00083 0.00001 -0.00011 0.00102 0.00091 0.00174 D29 -3.14016 0.00003 -0.00014 0.00183 0.00170 -3.13846 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.033755 0.001800 NO RMS Displacement 0.009365 0.001200 NO Predicted change in Energy=-1.055255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021120 -1.908167 -2.144778 2 6 0 -0.162230 -1.987904 -3.445683 3 6 0 -1.075842 -1.678345 -1.133166 4 6 0 -1.237321 -2.903180 -0.207994 5 6 0 -2.293008 -2.762785 0.866900 6 6 0 -3.060775 -1.716175 1.087017 7 1 0 1.011540 -2.022692 -1.737353 8 1 0 0.652263 -2.162468 -4.122818 9 1 0 -1.135257 -1.878710 -3.888687 10 1 0 -0.834448 -0.808211 -0.529887 11 1 0 -2.012248 -1.481404 -1.642540 12 1 0 -1.472931 -3.770699 -0.818368 13 1 0 -0.283758 -3.114533 0.271254 14 1 0 -2.401089 -3.629062 1.497510 15 1 0 -3.784572 -1.714610 1.879838 16 1 0 -3.008544 -0.822119 0.496516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316179 0.000000 3 C 1.509802 2.505643 0.000000 4 C 2.514927 3.532163 1.543451 0.000000 5 C 3.893041 4.872271 2.580265 1.513138 0.000000 6 C 4.469837 5.387093 2.978356 2.532000 1.316553 7 H 1.077053 2.073001 2.200177 2.858596 4.271992 8 H 2.091806 1.073492 3.486939 4.409652 5.825143 9 H 2.092676 1.074689 2.763435 3.821970 4.973690 10 H 2.133019 3.216429 1.085978 2.157503 2.810476 11 H 2.137511 2.632571 1.084022 2.163303 2.831617 12 H 2.731406 3.434979 2.152841 1.086580 2.128038 13 H 2.717624 3.885830 2.159266 1.087948 2.124996 14 H 4.700515 5.669307 3.532992 2.188608 1.076934 15 H 5.542408 6.446489 4.051756 3.501461 2.085540 16 H 4.163508 5.000149 2.669143 2.822124 2.101276 6 7 8 9 10 6 C 0.000000 7 H 4.965357 0.000000 8 H 6.413128 2.416415 0.000000 9 H 5.337760 3.042647 1.824983 0.000000 10 H 2.897467 2.518057 4.117459 3.538077 0.000000 11 H 2.933430 3.073316 3.703410 2.443797 1.754536 12 H 3.220685 3.173745 4.245262 3.622225 3.044211 13 H 3.214452 2.627626 4.592432 4.422377 2.502840 14 H 2.064662 4.968984 6.562160 5.803205 3.810762 15 H 1.073521 6.015120 7.477831 6.349936 3.915554 16 H 1.072733 4.753169 6.044526 4.884219 2.404244 11 12 13 14 15 11 H 0.000000 12 H 2.492187 0.000000 13 H 3.052441 1.741253 0.000000 14 H 3.824075 2.498966 2.500307 0.000000 15 H 3.950020 4.105058 4.099149 2.392766 0.000000 16 H 2.450066 3.575074 3.567963 3.041368 1.819983 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 -1.834302 0.114116 0.399567 2 6 0 -2.815138 -0.260460 -0.394147 3 6 0 -0.404235 -0.355475 0.281696 4 6 0 0.533177 0.817844 -0.074423 5 6 0 1.999106 0.459444 -0.184813 6 6 0 2.537200 -0.727956 -0.000837 7 1 0 -2.028604 0.814970 1.193980 8 1 0 -3.814947 0.111225 -0.273255 9 1 0 -2.659719 -0.957709 -1.197046 10 1 0 -0.087068 -0.788160 1.225909 11 1 0 -0.329747 -1.124215 -0.478958 12 1 0 0.206760 1.249389 -1.016696 13 1 0 0.425058 1.598996 0.675072 14 1 0 2.638940 1.286018 -0.443993 15 1 0 3.594827 -0.880890 -0.103232 16 1 0 1.959654 -1.594704 0.255959 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5508824 1.5411287 1.4508030 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 215.3399237205 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) = -231.690968074 A.U. after 9 cycles Convg = 0.8649D-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 -0.000018528 0.000087541 -0.000143057 2 6 0.000084927 0.000008407 0.000087861 3 6 -0.000097027 0.000090190 -0.000053144 4 6 0.000066052 -0.000172590 0.000062792 5 6 -0.000059770 0.000055426 0.000057422 6 6 -0.000034919 -0.000112741 -0.000054356 7 1 -0.000062946 0.000003904 -0.000057306 8 1 -0.000077950 -0.000040257 0.000057423 9 1 0.000057837 -0.000014886 0.000049167 10 1 -0.000023925 -0.000047061 0.000032746 11 1 0.000131514 -0.000021750 0.000007807 12 1 -0.000018755 0.000067108 -0.000057573 13 1 -0.000107910 0.000019734 -0.000029101 14 1 0.000058744 0.000116448 0.000042491 15 1 0.000038445 -0.000002549 -0.000072305 16 1 0.000064212 -0.000036923 0.000069132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172590 RMS 0.000069454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198394 RMS 0.000053549 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= 1.04D+00 RLast= 4.05D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00328 0.00492 0.00641 0.01570 0.01652 Eigenvalues --- 0.02871 0.02873 0.02874 0.02959 0.03879 Eigenvalues --- 0.04291 0.05208 0.05419 0.08874 0.09735 Eigenvalues --- 0.12701 0.13143 0.15383 0.15999 0.15999 Eigenvalues --- 0.16000 0.16016 0.16074 0.21619 0.21971 Eigenvalues --- 0.22019 0.22437 0.27276 0.31182 0.31416 Eigenvalues --- 0.31855 0.31965 0.32000 0.32451 0.33191 Eigenvalues --- 0.33373 0.33561 0.33647 0.33806 0.37128 Eigenvalues --- 0.57063 0.682091000.000001000.000001000.00000 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=-2.94121749D-06. Quartic linear search produced a step of 0.04133. Iteration 1 RMS(Cart)= 0.00298682 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48722 -0.00020 -0.00006 -0.00038 -0.00045 2.48677 R2 2.85311 -0.00001 0.00002 0.00002 0.00004 2.85315 R3 2.03533 -0.00008 0.00002 -0.00015 -0.00013 2.03521 R4 2.02860 -0.00009 0.00005 -0.00011 -0.00006 2.02854 R5 2.03087 -0.00007 0.00003 -0.00009 -0.00007 2.03080 R6 2.91670 0.00006 0.00009 0.00067 0.00076 2.91746 R7 2.05220 -0.00002 0.00002 -0.00006 -0.00004 2.05216 R8 2.04851 -0.00012 0.00003 -0.00029 -0.00026 2.04824 R9 2.85942 -0.00001 0.00006 0.00018 0.00025 2.85966 R10 2.05334 -0.00002 0.00002 0.00000 0.00002 2.05336 R11 2.05592 -0.00011 0.00003 -0.00029 -0.00026 2.05566 R12 2.48792 -0.00017 -0.00007 -0.00034 -0.00041 2.48752 R13 2.03511 -0.00007 0.00003 -0.00011 -0.00008 2.03503 R14 2.02866 -0.00008 0.00004 -0.00009 -0.00005 2.02861 R15 2.02717 -0.00007 0.00002 -0.00007 -0.00005 2.02712 A1 2.17762 0.00002 0.00000 0.00009 0.00009 2.17771 A2 2.08926 -0.00004 0.00002 -0.00005 -0.00004 2.08922 A3 2.01623 0.00002 -0.00001 -0.00007 -0.00008 2.01615 A4 2.12659 0.00002 0.00004 0.00028 0.00031 2.12690 A5 2.12634 -0.00003 0.00000 -0.00009 -0.00009 2.12625 A6 2.03026 0.00001 -0.00003 -0.00019 -0.00022 2.03003 A7 1.93568 -0.00002 -0.00009 -0.00047 -0.00056 1.93513 A8 1.90994 0.00004 0.00002 0.00043 0.00045 1.91038 A9 1.91817 -0.00003 0.00006 -0.00015 -0.00009 1.91808 A10 1.90298 -0.00003 -0.00005 -0.00033 -0.00038 1.90261 A11 1.91289 0.00003 -0.00004 -0.00001 -0.00005 1.91284 A12 1.88334 0.00001 0.00010 0.00056 0.00066 1.88399 A13 2.00995 -0.00005 0.00003 -0.00031 -0.00029 2.00966 A14 1.89605 -0.00004 -0.00007 -0.00039 -0.00046 1.89559 A15 1.90341 0.00002 -0.00001 -0.00010 -0.00011 1.90330 A16 1.89847 0.00006 -0.00006 0.00043 0.00037 1.89884 A17 1.89294 -0.00001 0.00001 -0.00027 -0.00027 1.89267 A18 1.85709 0.00002 0.00010 0.00075 0.00085 1.85795 A19 2.21354 -0.00006 -0.00001 -0.00032 -0.00033 2.21321 A20 1.99473 0.00007 0.00001 0.00022 0.00023 1.99497 A21 2.07491 0.00000 0.00000 0.00010 0.00009 2.07501 A22 2.11510 0.00002 0.00001 0.00025 0.00026 2.11536 A23 2.14376 -0.00004 0.00000 -0.00016 -0.00016 2.14360 A24 2.02433 0.00001 -0.00001 -0.00008 -0.00010 2.02423 D1 -3.13090 0.00007 -0.00012 0.00291 0.00279 -3.12812 D2 0.01414 0.00001 -0.00005 0.00100 0.00095 0.01509 D3 -0.00323 0.00003 0.00001 0.00042 0.00043 -0.00280 D4 -3.14138 -0.00003 0.00008 -0.00149 -0.00141 3.14040 D5 2.01001 -0.00003 -0.00013 -0.00501 -0.00514 2.00488 D6 -2.17307 -0.00005 -0.00022 -0.00544 -0.00567 -2.17873 D7 -0.10789 -0.00004 -0.00006 -0.00460 -0.00465 -0.11254 D8 -1.11818 0.00001 -0.00025 -0.00262 -0.00287 -1.12105 D9 0.98193 -0.00001 -0.00035 -0.00305 -0.00340 0.97853 D10 3.04710 0.00000 -0.00018 -0.00220 -0.00238 3.04472 D11 3.11773 -0.00001 0.00042 -0.00352 -0.00310 3.11462 D12 -1.03173 0.00001 0.00031 -0.00348 -0.00317 -1.03490 D13 0.98556 0.00002 0.00039 -0.00286 -0.00247 0.98309 D14 1.01350 -0.00003 0.00048 -0.00354 -0.00307 1.01043 D15 -3.13596 -0.00001 0.00037 -0.00351 -0.00314 -3.13909 D16 -1.11867 0.00000 0.00045 -0.00288 -0.00243 -1.12110 D17 -1.04445 -0.00004 0.00041 -0.00402 -0.00361 -1.04806 D18 1.08928 -0.00002 0.00030 -0.00398 -0.00368 1.08560 D19 3.10657 -0.00001 0.00038 -0.00336 -0.00298 3.10359 D20 -0.00881 0.00001 0.00040 0.00506 0.00546 -0.00335 D21 3.13082 0.00003 0.00032 0.00599 0.00631 3.13713 D22 -2.14124 0.00004 0.00052 0.00546 0.00597 -2.13527 D23 0.99839 0.00006 0.00043 0.00640 0.00683 1.00522 D24 2.12898 0.00000 0.00042 0.00449 0.00491 2.13389 D25 -1.01458 0.00001 0.00034 0.00543 0.00577 -1.00881 D26 3.14129 -0.00001 -0.00005 -0.00012 -0.00017 3.14112 D27 0.00109 -0.00005 -0.00001 -0.00168 -0.00170 -0.00061 D28 0.00174 -0.00003 0.00004 -0.00110 -0.00106 0.00068 D29 -3.13846 -0.00007 0.00007 -0.00266 -0.00259 -3.14105 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008516 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-1.487824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021458 -1.905810 -2.144064 2 6 0 -0.161463 -1.988902 -3.444578 3 6 0 -1.076189 -1.676758 -1.132989 4 6 0 -1.238715 -2.903622 -0.210019 5 6 0 -2.292275 -2.762885 0.867100 6 6 0 -3.060784 -1.716992 1.086742 7 1 0 1.011763 -2.018902 -1.736136 8 1 0 0.652996 -2.165222 -4.121250 9 1 0 -1.134603 -1.882479 -3.887922 10 1 0 -0.834830 -0.808122 -0.527580 11 1 0 -2.011970 -1.478881 -1.642853 12 1 0 -1.477437 -3.768958 -0.822300 13 1 0 -0.284968 -3.117648 0.267360 14 1 0 -2.397245 -3.627744 1.500105 15 1 0 -3.783056 -1.714572 1.880916 16 1 0 -3.009782 -0.823565 0.495229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315941 0.000000 3 C 1.509824 2.505515 0.000000 4 C 2.514795 3.529810 1.543853 0.000000 5 C 3.892948 4.871343 2.580482 1.513268 0.000000 6 C 4.469226 5.386359 2.977825 2.531722 1.316336 7 H 1.076986 2.072712 2.200089 2.859443 4.271652 8 H 2.091745 1.073460 3.486887 4.406986 5.823697 9 H 2.092382 1.074654 2.763221 3.818447 4.972479 10 H 2.133347 3.218158 1.085957 2.157565 2.808980 11 H 2.137360 2.632624 1.083883 2.163521 2.833214 12 H 2.732228 3.431724 2.152865 1.086592 2.128431 13 H 2.716140 3.881727 2.159438 1.087811 2.124812 14 H 4.700549 5.668724 3.533373 2.188852 1.076892 15 H 5.541783 6.446090 4.051195 3.501359 2.085476 16 H 4.162396 4.999301 2.667923 2.821469 2.100967 6 7 8 9 10 6 C 0.000000 7 H 4.964416 0.000000 8 H 6.412195 2.416380 0.000000 9 H 5.337119 3.042316 1.824800 0.000000 10 H 2.896023 2.517241 4.119443 3.540622 0.000000 11 H 2.933837 3.072993 3.703452 2.443972 1.754825 12 H 3.219006 3.177092 4.241908 3.615851 3.044069 13 H 3.215335 2.627308 4.587678 4.417453 2.503635 14 H 2.064492 4.968196 6.560684 5.802677 3.808269 15 H 1.073496 6.013815 7.477140 6.349959 3.913379 16 H 1.072707 4.751909 6.043828 4.883606 2.403496 11 12 13 14 15 11 H 0.000000 12 H 2.490679 0.000000 13 H 3.052377 1.741709 0.000000 14 H 3.826779 2.501911 2.498315 0.000000 15 H 3.950853 4.104115 4.099854 2.392847 0.000000 16 H 2.448768 3.572017 3.569223 3.041118 1.819882 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 -1.834088 0.111874 0.401252 2 6 0 -2.814464 -0.258340 -0.394680 3 6 0 -0.403994 -0.357273 0.281673 4 6 0 0.532259 0.817270 -0.075202 5 6 0 1.998903 0.460535 -0.183261 6 6 0 2.537102 -0.727047 -0.002342 7 1 0 -2.028178 0.810263 1.197796 8 1 0 -3.813802 0.114626 -0.274117 9 1 0 -2.658909 -0.952080 -1.200539 10 1 0 -0.085066 -0.789756 1.225361 11 1 0 -0.330136 -1.125302 -0.479561 12 1 0 0.205946 1.246526 -1.018569 13 1 0 0.422468 1.598935 0.673316 14 1 0 2.638935 1.288623 -0.436890 15 1 0 3.594998 -0.879314 -0.102661 16 1 0 1.959438 -1.594638 0.251217 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5535079 1.5414885 1.4513732 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 215.3553430740 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) = -231.690969753 A.U. after 9 cycles Convg = 0.4888D-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 0.000008805 -0.000021320 0.000167043 2 6 -0.000022070 -0.000107192 -0.000204732 3 6 0.000019072 -0.000055744 0.000063071 4 6 -0.000033529 0.000048226 0.000008163 5 6 0.000152258 -0.000114274 -0.000023665 6 6 -0.000117249 0.000155257 0.000062361 7 1 -0.000011164 0.000046645 -0.000034432 8 1 -0.000030113 0.000036079 0.000057626 9 1 0.000028885 0.000033856 0.000026269 10 1 -0.000042675 -0.000022636 -0.000018411 11 1 0.000048266 0.000037903 0.000003117 12 1 0.000031528 0.000030495 0.000016096 13 1 -0.000038619 -0.000040391 -0.000053065 14 1 -0.000009395 0.000039180 -0.000024241 15 1 0.000034250 -0.000014659 -0.000047868 16 1 -0.000018247 -0.000051423 0.000002671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204732 RMS 0.000065664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132828 RMS 0.000034423 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= 1.13D+00 RLast= 2.07D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00248 0.00354 0.00640 0.01569 0.01747 Eigenvalues --- 0.02842 0.02873 0.02878 0.03495 0.03979 Eigenvalues --- 0.04285 0.05417 0.05699 0.09033 0.09716 Eigenvalues --- 0.12637 0.13176 0.15752 0.15995 0.16000 Eigenvalues --- 0.16001 0.16016 0.16105 0.21591 0.22013 Eigenvalues --- 0.22161 0.22460 0.28368 0.31255 0.31424 Eigenvalues --- 0.31919 0.31994 0.32127 0.32410 0.33196 Eigenvalues --- 0.33383 0.33562 0.33660 0.33803 0.37161 Eigenvalues --- 0.57059 0.752391000.000001000.000001000.00000 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=-1.12165620D-06. Quartic linear search produced a step of 0.14817. Iteration 1 RMS(Cart)= 0.00265336 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48677 0.00013 -0.00007 0.00011 0.00004 2.48681 R2 2.85315 -0.00002 0.00001 -0.00004 -0.00004 2.85312 R3 2.03521 -0.00003 -0.00002 -0.00007 -0.00009 2.03512 R4 2.02854 -0.00007 -0.00001 -0.00014 -0.00015 2.02839 R5 2.03080 -0.00003 -0.00001 -0.00006 -0.00007 2.03073 R6 2.91746 -0.00008 0.00011 0.00007 0.00018 2.91764 R7 2.05216 -0.00004 -0.00001 -0.00012 -0.00013 2.05203 R8 2.04824 -0.00004 -0.00004 -0.00013 -0.00017 2.04807 R9 2.85966 -0.00005 0.00004 -0.00001 0.00003 2.85969 R10 2.05336 -0.00004 0.00000 -0.00010 -0.00010 2.05326 R11 2.05566 -0.00005 -0.00004 -0.00018 -0.00022 2.05544 R12 2.48752 0.00013 -0.00006 0.00013 0.00007 2.48758 R13 2.03503 -0.00004 -0.00001 -0.00011 -0.00012 2.03491 R14 2.02861 -0.00006 -0.00001 -0.00013 -0.00013 2.02848 R15 2.02712 -0.00005 -0.00001 -0.00010 -0.00011 2.02701 A1 2.17771 -0.00001 0.00001 -0.00002 -0.00001 2.17770 A2 2.08922 -0.00002 -0.00001 -0.00006 -0.00006 2.08916 A3 2.01615 0.00003 -0.00001 0.00009 0.00008 2.01622 A4 2.12690 -0.00002 0.00005 -0.00001 0.00004 2.12694 A5 2.12625 -0.00001 -0.00001 -0.00003 -0.00004 2.12621 A6 2.03003 0.00003 -0.00003 0.00004 0.00001 2.03004 A7 1.93513 -0.00001 -0.00008 -0.00028 -0.00036 1.93477 A8 1.91038 0.00002 0.00007 0.00040 0.00047 1.91085 A9 1.91808 -0.00002 -0.00001 -0.00017 -0.00019 1.91790 A10 1.90261 0.00000 -0.00006 -0.00002 -0.00007 1.90254 A11 1.91284 0.00003 -0.00001 0.00011 0.00010 1.91294 A12 1.88399 -0.00002 0.00010 -0.00004 0.00006 1.88406 A13 2.00966 -0.00001 -0.00004 -0.00002 -0.00006 2.00960 A14 1.89559 0.00000 -0.00007 -0.00021 -0.00028 1.89532 A15 1.90330 0.00000 -0.00002 0.00000 -0.00001 1.90328 A16 1.89884 0.00001 0.00005 0.00011 0.00017 1.89900 A17 1.89267 0.00002 -0.00004 0.00020 0.00016 1.89283 A18 1.85795 -0.00002 0.00013 -0.00009 0.00004 1.85798 A19 2.21321 0.00002 -0.00005 0.00003 -0.00002 2.21319 A20 1.99497 0.00000 0.00003 0.00004 0.00008 1.99504 A21 2.07501 -0.00002 0.00001 -0.00007 -0.00006 2.07495 A22 2.11536 -0.00001 0.00004 0.00002 0.00006 2.11542 A23 2.14360 0.00000 -0.00002 -0.00002 -0.00004 2.14356 A24 2.02423 0.00001 -0.00001 0.00000 -0.00002 2.02421 D1 -3.12812 -0.00003 0.00041 -0.00098 -0.00056 -3.12868 D2 0.01509 0.00002 0.00014 0.00085 0.00099 0.01607 D3 -0.00280 -0.00002 0.00006 -0.00027 -0.00020 -0.00301 D4 3.14040 0.00004 -0.00021 0.00155 0.00135 -3.14144 D5 2.00488 -0.00001 -0.00076 -0.00344 -0.00420 2.00068 D6 -2.17873 0.00001 -0.00084 -0.00337 -0.00421 -2.18294 D7 -0.11254 -0.00002 -0.00069 -0.00328 -0.00396 -0.11651 D8 -1.12105 -0.00002 -0.00042 -0.00412 -0.00454 -1.12559 D9 0.97853 -0.00001 -0.00050 -0.00405 -0.00456 0.97397 D10 3.04472 -0.00003 -0.00035 -0.00396 -0.00431 3.04041 D11 3.11462 0.00001 -0.00046 -0.00078 -0.00124 3.11338 D12 -1.03490 0.00002 -0.00047 -0.00081 -0.00128 -1.03618 D13 0.98309 0.00000 -0.00037 -0.00102 -0.00139 0.98170 D14 1.01043 -0.00001 -0.00045 -0.00109 -0.00155 1.00888 D15 -3.13909 0.00000 -0.00046 -0.00112 -0.00159 -3.14068 D16 -1.12110 -0.00003 -0.00036 -0.00134 -0.00170 -1.12280 D17 -1.04806 0.00000 -0.00054 -0.00111 -0.00164 -1.04970 D18 1.08560 0.00001 -0.00055 -0.00113 -0.00168 1.08392 D19 3.10359 -0.00002 -0.00044 -0.00135 -0.00179 3.10180 D20 -0.00335 0.00002 0.00081 0.00524 0.00604 0.00269 D21 3.13713 0.00001 0.00094 0.00407 0.00501 -3.14104 D22 -2.13527 0.00002 0.00088 0.00544 0.00632 -2.12895 D23 1.00522 0.00000 0.00101 0.00427 0.00529 1.01050 D24 2.13389 0.00003 0.00073 0.00538 0.00610 2.13999 D25 -1.00881 0.00001 0.00085 0.00421 0.00507 -1.00375 D26 3.14112 -0.00002 -0.00002 -0.00114 -0.00117 3.13995 D27 -0.00061 0.00002 -0.00025 0.00001 -0.00024 -0.00085 D28 0.00068 0.00000 -0.00016 0.00007 -0.00009 0.00059 D29 -3.14105 0.00003 -0.00038 0.00122 0.00083 -3.14021 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006422 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-5.891091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021994 -1.905042 -2.143544 2 6 0 -0.161794 -1.990457 -3.443806 3 6 0 -1.075152 -1.675528 -1.132059 4 6 0 -1.239315 -2.903752 -0.211029 5 6 0 -2.291278 -2.762497 0.867604 6 6 0 -3.061530 -1.717584 1.086011 7 1 0 1.012750 -2.016071 -1.736270 8 1 0 0.652346 -2.166482 -4.120809 9 1 0 -1.135228 -1.884920 -3.886625 10 1 0 -0.832678 -0.808294 -0.525210 11 1 0 -2.010513 -1.475579 -1.641694 12 1 0 -1.480733 -3.767233 -0.824777 13 1 0 -0.285530 -3.120824 0.264628 14 1 0 -2.394135 -3.626300 1.502291 15 1 0 -3.783125 -1.714991 1.880704 16 1 0 -3.013180 -0.825508 0.492345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315962 0.000000 3 C 1.509804 2.505509 0.000000 4 C 2.514545 3.527890 1.543949 0.000000 5 C 3.892746 4.870216 2.580527 1.513284 0.000000 6 C 4.469148 5.385366 2.977802 2.531754 1.316371 7 H 1.076938 2.072652 2.200085 2.861142 4.272460 8 H 2.091716 1.073379 3.486820 4.405489 5.822751 9 H 2.092343 1.074617 2.763166 3.815607 4.970844 10 H 2.133618 3.219596 1.085889 2.157547 2.808265 11 H 2.137143 2.632579 1.083794 2.163615 2.834002 12 H 2.732232 3.428680 2.152707 1.086540 2.128528 13 H 2.715140 3.878856 2.159425 1.087693 2.124854 14 H 4.700268 5.667733 3.533416 2.188869 1.076830 15 H 5.541626 6.445178 4.051101 3.501352 2.085484 16 H 4.162401 4.998079 2.667804 2.821424 2.100926 6 7 8 9 10 6 C 0.000000 7 H 4.965292 0.000000 8 H 6.411347 2.416308 0.000000 9 H 5.335330 3.042209 1.824703 0.000000 10 H 2.896657 2.516147 4.120474 3.542566 0.000000 11 H 2.933186 3.072653 3.703266 2.444054 1.754737 12 H 3.217311 3.180385 4.239842 3.610732 3.043853 13 H 3.217131 2.628612 4.585024 4.413881 2.504199 14 H 2.064438 4.968700 6.559830 5.801522 3.806582 15 H 1.073426 6.014446 7.476323 6.348410 3.913522 16 H 1.072649 4.753133 6.042805 4.881028 2.406305 11 12 13 14 15 11 H 0.000000 12 H 2.489920 0.000000 13 H 3.052289 1.741597 0.000000 14 H 3.828500 2.503879 2.496704 0.000000 15 H 3.950539 4.102722 4.101370 2.392821 0.000000 16 H 2.445824 3.568887 3.572172 3.040994 1.819763 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 -1.834091 0.111272 0.401985 2 6 0 -2.813489 -0.257643 -0.395785 3 6 0 -0.403859 -0.357637 0.283377 4 6 0 0.531572 0.816833 -0.076300 5 6 0 1.998651 0.461141 -0.182096 6 6 0 2.537037 -0.726724 -0.003346 7 1 0 -2.029311 0.808040 1.199605 8 1 0 -3.813030 0.114653 -0.275556 9 1 0 -2.657073 -0.950696 -1.202018 10 1 0 -0.084263 -0.787889 1.227780 11 1 0 -0.329952 -1.127149 -0.476228 12 1 0 0.205405 1.242682 -1.021200 13 1 0 0.420294 1.600603 0.669621 14 1 0 2.638733 1.289967 -0.432905 15 1 0 3.595023 -0.878465 -0.102748 16 1 0 1.959249 -1.595195 0.246648 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491954 1.5418410 1.4518843 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 215.3640959727 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) = -231.690970393 A.U. after 9 cycles Convg = 0.2288D-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 0.000024500 0.000051401 0.000120398 2 6 -0.000033073 0.000025090 -0.000139990 3 6 0.000036690 -0.000163623 0.000070514 4 6 -0.000076136 0.000155443 0.000005775 5 6 0.000088413 -0.000085908 -0.000077995 6 6 -0.000087086 0.000077381 -0.000000089 7 1 0.000009427 -0.000005678 -0.000012624 8 1 0.000010419 -0.000016943 0.000026132 9 1 -0.000007498 -0.000015464 0.000015810 10 1 -0.000014558 0.000009439 -0.000019543 11 1 -0.000015098 0.000040259 -0.000010804 12 1 0.000017726 -0.000023980 0.000020618 13 1 0.000014923 -0.000040333 -0.000018647 14 1 0.000000090 0.000003873 0.000009334 15 1 0.000022136 -0.000011078 0.000011280 16 1 0.000009125 0.000000119 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163623 RMS 0.000055148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101564 RMS 0.000025348 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= 1.09D+00 RLast= 1.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00193 0.00345 0.00639 0.01571 0.01779 Eigenvalues --- 0.02871 0.02876 0.02980 0.03747 0.04151 Eigenvalues --- 0.04341 0.05425 0.05675 0.08999 0.09819 Eigenvalues --- 0.12644 0.13295 0.15391 0.15999 0.16000 Eigenvalues --- 0.16006 0.16021 0.16204 0.21931 0.22130 Eigenvalues --- 0.22215 0.22493 0.28410 0.31355 0.31445 Eigenvalues --- 0.31921 0.31988 0.32233 0.32483 0.33198 Eigenvalues --- 0.33381 0.33562 0.33653 0.33801 0.36698 Eigenvalues --- 0.57082 0.745051000.000001000.000001000.00000 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=-2.88822817D-07. Quartic linear search produced a step of 0.09631. Iteration 1 RMS(Cart)= 0.00110759 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00010 0.00000 0.00012 0.00012 2.48693 R2 2.85312 -0.00001 0.00000 -0.00003 -0.00003 2.85308 R3 2.03512 0.00000 -0.00001 0.00001 0.00000 2.03512 R4 2.02839 -0.00001 -0.00001 -0.00002 -0.00003 2.02836 R5 2.03073 0.00000 -0.00001 -0.00001 -0.00001 2.03072 R6 2.91764 -0.00009 0.00002 -0.00027 -0.00025 2.91739 R7 2.05203 -0.00001 -0.00001 -0.00002 -0.00003 2.05200 R8 2.04807 0.00003 -0.00002 0.00008 0.00006 2.04813 R9 2.85969 -0.00007 0.00000 -0.00019 -0.00018 2.85951 R10 2.05326 0.00000 -0.00001 0.00002 0.00001 2.05327 R11 2.05544 0.00001 -0.00002 0.00003 0.00001 2.05546 R12 2.48758 0.00009 0.00001 0.00010 0.00010 2.48769 R13 2.03491 0.00000 -0.00001 0.00000 -0.00001 2.03491 R14 2.02848 -0.00001 -0.00001 -0.00002 -0.00003 2.02845 R15 2.02701 0.00000 -0.00001 0.00000 -0.00001 2.02700 A1 2.17770 -0.00002 0.00000 -0.00010 -0.00010 2.17760 A2 2.08916 -0.00001 -0.00001 -0.00009 -0.00009 2.08907 A3 2.01622 0.00003 0.00001 0.00018 0.00019 2.01641 A4 2.12694 -0.00003 0.00000 -0.00015 -0.00015 2.12679 A5 2.12621 0.00000 0.00000 -0.00004 -0.00005 2.12616 A6 2.03004 0.00003 0.00000 0.00019 0.00020 2.03023 A7 1.93477 0.00004 -0.00003 0.00019 0.00015 1.93492 A8 1.91085 -0.00002 0.00005 -0.00005 -0.00001 1.91084 A9 1.91790 -0.00002 -0.00002 -0.00007 -0.00009 1.91781 A10 1.90254 0.00000 -0.00001 0.00006 0.00006 1.90259 A11 1.91294 0.00000 0.00001 0.00012 0.00013 1.91308 A12 1.88406 -0.00001 0.00001 -0.00027 -0.00026 1.88380 A13 2.00960 0.00000 -0.00001 0.00011 0.00011 2.00971 A14 1.89532 0.00002 -0.00003 0.00008 0.00005 1.89537 A15 1.90328 0.00000 0.00000 0.00006 0.00006 1.90334 A16 1.89900 -0.00001 0.00002 -0.00009 -0.00008 1.89893 A17 1.89283 0.00001 0.00002 0.00015 0.00016 1.89299 A18 1.85798 -0.00002 0.00000 -0.00034 -0.00034 1.85765 A19 2.21319 0.00001 0.00000 0.00005 0.00005 2.21324 A20 1.99504 0.00000 0.00001 0.00006 0.00007 1.99511 A21 2.07495 -0.00001 -0.00001 -0.00011 -0.00012 2.07483 A22 2.11542 -0.00002 0.00001 -0.00013 -0.00012 2.11530 A23 2.14356 0.00000 0.00000 0.00000 0.00000 2.14356 A24 2.02421 0.00002 0.00000 0.00012 0.00012 2.02433 D1 -3.12868 0.00002 -0.00005 0.00078 0.00073 -3.12795 D2 0.01607 -0.00001 0.00009 -0.00018 -0.00009 0.01598 D3 -0.00301 0.00001 -0.00002 0.00025 0.00023 -0.00277 D4 -3.14144 -0.00002 0.00013 -0.00071 -0.00058 3.14116 D5 2.00068 -0.00001 -0.00040 -0.00172 -0.00213 1.99855 D6 -2.18294 0.00001 -0.00041 -0.00156 -0.00196 -2.18491 D7 -0.11651 -0.00003 -0.00038 -0.00196 -0.00234 -0.11884 D8 -1.12559 0.00000 -0.00044 -0.00121 -0.00165 -1.12724 D9 0.97397 0.00002 -0.00044 -0.00105 -0.00149 0.97249 D10 3.04041 -0.00002 -0.00041 -0.00144 -0.00186 3.03855 D11 3.11338 0.00000 -0.00012 -0.00032 -0.00044 3.11295 D12 -1.03618 0.00000 -0.00012 -0.00030 -0.00042 -1.03660 D13 0.98170 -0.00001 -0.00013 -0.00063 -0.00077 0.98094 D14 1.00888 0.00000 -0.00015 -0.00041 -0.00056 1.00832 D15 -3.14068 0.00000 -0.00015 -0.00039 -0.00055 -3.14123 D16 -1.12280 -0.00002 -0.00016 -0.00072 -0.00089 -1.12369 D17 -1.04970 0.00001 -0.00016 -0.00020 -0.00035 -1.05006 D18 1.08392 0.00001 -0.00016 -0.00018 -0.00034 1.08358 D19 3.10180 -0.00001 -0.00017 -0.00051 -0.00068 3.10112 D20 0.00269 0.00000 0.00058 0.00124 0.00182 0.00451 D21 -3.14104 0.00001 0.00048 0.00152 0.00200 -3.13904 D22 -2.12895 -0.00002 0.00061 0.00113 0.00174 -2.12721 D23 1.01050 -0.00001 0.00051 0.00141 0.00192 1.01242 D24 2.13999 0.00001 0.00059 0.00150 0.00209 2.14208 D25 -1.00375 0.00002 0.00049 0.00178 0.00227 -1.00147 D26 3.13995 0.00002 -0.00011 0.00062 0.00051 3.14046 D27 -0.00085 0.00000 -0.00002 -0.00008 -0.00011 -0.00096 D28 0.00059 0.00001 -0.00001 0.00033 0.00032 0.00092 D29 -3.14021 -0.00001 0.00008 -0.00038 -0.00030 -3.14051 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003427 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.493972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022336 -1.904304 -2.143297 2 6 0 -0.161872 -1.990917 -3.443486 3 6 0 -1.074737 -1.675049 -1.131699 4 6 0 -1.239664 -2.903672 -0.211559 5 6 0 -2.291149 -2.762464 0.867411 6 6 0 -3.061934 -1.717850 1.085703 7 1 0 1.013320 -2.014534 -1.736365 8 1 0 0.652174 -2.167347 -4.120471 9 1 0 -1.135600 -1.886734 -3.885964 10 1 0 -0.831968 -0.808296 -0.524311 11 1 0 -2.009925 -1.474081 -1.641321 12 1 0 -1.481927 -3.766569 -0.825804 13 1 0 -0.285878 -3.122104 0.263490 14 1 0 -2.393179 -3.625902 1.502721 15 1 0 -3.782786 -1.715249 1.881048 16 1 0 -3.014312 -0.825992 0.491664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316027 0.000000 3 C 1.509787 2.505485 0.000000 4 C 2.514555 3.527054 1.543817 0.000000 5 C 3.892687 4.869593 2.580420 1.513188 0.000000 6 C 4.469219 5.385023 2.977860 2.531744 1.316426 7 H 1.076937 2.072655 2.200194 2.862086 4.273004 8 H 2.091675 1.073363 3.486737 4.404636 5.822051 9 H 2.092370 1.074610 2.763058 3.813954 4.969584 10 H 2.133585 3.220125 1.085872 2.157459 2.808002 11 H 2.137090 2.632530 1.083826 2.163620 2.834211 12 H 2.732512 3.427498 2.152634 1.086545 2.128391 13 H 2.714895 3.877710 2.159356 1.087700 2.124894 14 H 4.700219 5.667175 3.533311 2.188829 1.076826 15 H 5.541664 6.444972 4.051146 3.501260 2.085449 16 H 4.162572 4.997886 2.667987 2.821463 2.100969 6 7 8 9 10 6 C 0.000000 7 H 4.965861 0.000000 8 H 6.410997 2.416141 0.000000 9 H 5.334487 3.042197 1.824794 0.000000 10 H 2.896926 2.515785 4.120930 3.543435 0.000000 11 H 2.933054 3.072642 3.703184 2.444002 1.754584 12 H 3.216758 3.181981 4.238718 3.608088 3.043801 13 H 3.217833 2.629457 4.583734 4.412044 2.504507 14 H 2.064413 4.969147 6.559105 5.800357 3.805936 15 H 1.073409 6.014805 7.476061 6.347867 3.913520 16 H 1.072642 4.753795 6.042693 4.880405 2.407311 11 12 13 14 15 11 H 0.000000 12 H 2.489850 0.000000 13 H 3.052314 1.741387 0.000000 14 H 3.829128 2.504436 2.496042 0.000000 15 H 3.950731 4.102306 4.101719 2.392641 0.000000 16 H 2.445085 3.568042 3.573310 3.040976 1.819812 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 -1.834152 0.110693 0.402555 2 6 0 -2.813071 -0.257299 -0.396335 3 6 0 -0.403797 -0.357783 0.283927 4 6 0 0.531271 0.816570 -0.076509 5 6 0 1.998413 0.461399 -0.181793 6 6 0 2.537096 -0.726518 -0.003884 7 1 0 -2.029973 0.806599 1.200780 8 1 0 -3.812564 0.115173 -0.276391 9 1 0 -2.655983 -0.949066 -1.203532 10 1 0 -0.083943 -0.787571 1.228434 11 1 0 -0.329895 -1.127834 -0.475177 12 1 0 0.205175 1.241606 -1.021805 13 1 0 0.419427 1.601090 0.668549 14 1 0 2.638496 1.290626 -0.431256 15 1 0 3.595243 -0.877604 -0.102402 16 1 0 1.959458 -1.595389 0.245029 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476839 1.5419616 1.4521223 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 215.3681903290 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) = -231.690970545 A.U. after 8 cycles Convg = 0.6511D-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 0.000008617 0.000002984 0.000024290 2 6 -0.000019865 -0.000024130 -0.000026443 3 6 0.000007146 -0.000057701 0.000027407 4 6 -0.000038784 0.000056901 -0.000017975 5 6 0.000037352 -0.000007502 -0.000015268 6 6 0.000000887 0.000026447 0.000012590 7 1 0.000002936 0.000006302 0.000000437 8 1 0.000009235 0.000008797 0.000000571 9 1 -0.000000647 0.000009523 0.000001527 10 1 -0.000004976 0.000011977 0.000001760 11 1 -0.000004742 0.000011909 -0.000004642 12 1 0.000008587 -0.000020840 0.000000180 13 1 0.000004950 -0.000010838 0.000004960 14 1 -0.000000881 -0.000007387 -0.000001006 15 1 -0.000009007 -0.000008808 -0.000002179 16 1 -0.000000806 0.000002367 -0.000006208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057701 RMS 0.000018080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039238 RMS 0.000009080 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= 1.02D+00 RLast= 7.13D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00188 0.00363 0.00633 0.01571 0.01793 Eigenvalues --- 0.02873 0.02881 0.03081 0.03981 0.04271 Eigenvalues --- 0.04663 0.05235 0.05430 0.08810 0.09754 Eigenvalues --- 0.12642 0.13404 0.15116 0.16000 0.16001 Eigenvalues --- 0.16012 0.16025 0.16232 0.21715 0.21980 Eigenvalues --- 0.22163 0.22583 0.26883 0.31042 0.31431 Eigenvalues --- 0.31910 0.31991 0.32331 0.32477 0.33199 Eigenvalues --- 0.33383 0.33563 0.33667 0.33804 0.37152 Eigenvalues --- 0.57087 0.713311000.000001000.000001000.00000 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=-4.65889070D-08. Quartic linear search produced a step of 0.01586. Iteration 1 RMS(Cart)= 0.00027405 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48693 0.00003 0.00000 0.00004 0.00004 2.48697 R2 2.85308 0.00000 0.00000 -0.00001 -0.00001 2.85308 R3 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R4 2.02836 0.00001 0.00000 0.00001 0.00001 2.02838 R5 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R6 2.91739 -0.00004 0.00000 -0.00018 -0.00018 2.91721 R7 2.05200 0.00001 0.00000 0.00004 0.00003 2.05204 R8 2.04813 0.00001 0.00000 0.00004 0.00004 2.04817 R9 2.85951 -0.00003 0.00000 -0.00011 -0.00011 2.85940 R10 2.05327 0.00001 0.00000 0.00005 0.00005 2.05333 R11 2.05546 0.00001 0.00000 0.00004 0.00004 2.05549 R12 2.48769 0.00002 0.00000 0.00003 0.00003 2.48772 R13 2.03491 0.00001 0.00000 0.00002 0.00002 2.03492 R14 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 R15 2.02700 0.00001 0.00000 0.00001 0.00001 2.02701 A1 2.17760 -0.00001 0.00000 -0.00004 -0.00004 2.17756 A2 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08906 A3 2.01641 0.00000 0.00000 0.00005 0.00005 2.01646 A4 2.12679 -0.00001 0.00000 -0.00006 -0.00006 2.12673 A5 2.12616 0.00000 0.00000 -0.00001 -0.00002 2.12615 A6 2.03023 0.00001 0.00000 0.00007 0.00008 2.03031 A7 1.93492 0.00001 0.00000 0.00011 0.00011 1.93503 A8 1.91084 0.00000 0.00000 -0.00003 -0.00003 1.91082 A9 1.91781 -0.00001 0.00000 -0.00004 -0.00004 1.91777 A10 1.90259 0.00000 0.00000 0.00003 0.00003 1.90262 A11 1.91308 0.00000 0.00000 0.00005 0.00005 1.91313 A12 1.88380 0.00000 0.00000 -0.00013 -0.00013 1.88366 A13 2.00971 -0.00001 0.00000 0.00001 0.00001 2.00971 A14 1.89537 0.00001 0.00000 0.00011 0.00011 1.89548 A15 1.90334 0.00001 0.00000 0.00004 0.00004 1.90338 A16 1.89893 0.00000 0.00000 0.00005 0.00005 1.89897 A17 1.89299 0.00000 0.00000 -0.00007 -0.00007 1.89293 A18 1.85765 -0.00001 -0.00001 -0.00014 -0.00015 1.85750 A19 2.21324 0.00000 0.00000 0.00001 0.00001 2.21325 A20 1.99511 0.00000 0.00000 0.00000 0.00000 1.99512 A21 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07482 A22 2.11530 -0.00001 0.00000 -0.00005 -0.00005 2.11524 A23 2.14356 0.00000 0.00000 0.00000 0.00000 2.14355 A24 2.02433 0.00000 0.00000 0.00005 0.00006 2.02439 D1 -3.12795 -0.00001 0.00001 -0.00027 -0.00026 -3.12821 D2 0.01598 0.00001 0.00000 0.00010 0.00010 0.01608 D3 -0.00277 -0.00001 0.00000 -0.00013 -0.00013 -0.00290 D4 3.14116 0.00001 -0.00001 0.00024 0.00023 3.14139 D5 1.99855 0.00000 -0.00003 -0.00013 -0.00017 1.99839 D6 -2.18491 0.00001 -0.00003 -0.00005 -0.00008 -2.18498 D7 -0.11884 0.00000 -0.00004 -0.00024 -0.00028 -0.11912 D8 -1.12724 0.00000 -0.00003 -0.00026 -0.00029 -1.12752 D9 0.97249 0.00000 -0.00002 -0.00018 -0.00020 0.97229 D10 3.03855 -0.00001 -0.00003 -0.00037 -0.00040 3.03815 D11 3.11295 0.00000 -0.00001 -0.00033 -0.00033 3.11262 D12 -1.03660 0.00000 -0.00001 -0.00018 -0.00019 -1.03679 D13 0.98094 0.00000 -0.00001 -0.00027 -0.00028 0.98065 D14 1.00832 -0.00001 -0.00001 -0.00038 -0.00039 1.00794 D15 -3.14123 0.00000 -0.00001 -0.00023 -0.00024 -3.14147 D16 -1.12369 0.00000 -0.00001 -0.00032 -0.00034 -1.12403 D17 -1.05006 0.00000 -0.00001 -0.00027 -0.00027 -1.05033 D18 1.08358 0.00000 -0.00001 -0.00012 -0.00013 1.08345 D19 3.10112 0.00000 -0.00001 -0.00021 -0.00022 3.10089 D20 0.00451 0.00000 0.00003 -0.00017 -0.00014 0.00438 D21 -3.13904 0.00000 0.00003 -0.00029 -0.00026 -3.13930 D22 -2.12721 -0.00001 0.00003 -0.00034 -0.00032 -2.12753 D23 1.01242 -0.00001 0.00003 -0.00047 -0.00044 1.01198 D24 2.14208 0.00000 0.00003 -0.00016 -0.00013 2.14195 D25 -1.00147 0.00000 0.00004 -0.00028 -0.00025 -1.00172 D26 3.14046 -0.00001 0.00001 -0.00032 -0.00031 3.14015 D27 -0.00096 0.00000 0.00000 -0.00004 -0.00004 -0.00100 D28 0.00092 -0.00001 0.00001 -0.00019 -0.00019 0.00073 D29 -3.14051 0.00000 0.00000 0.00009 0.00009 -3.14042 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.333154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5438 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5132 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0865 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -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) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7675 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6947 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5318 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8559 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8201 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3239 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.8627 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.4833 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.8825 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.0106 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6114 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1478 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.5967 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.0534 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.8005 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4605 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.4353 -DE/DX = 0.0 ! ! A19 A(4,5,6) 126.809 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.3116 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8792 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1976 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.8167 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9856 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.2184 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.9159 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.159 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.9753 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 114.5087 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -125.186 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -6.8092 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -64.5858 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 55.7194 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 174.0963 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 178.3588 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -59.3929 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 56.2035 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.7727 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.979 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.3826 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -60.1638 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 62.0845 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 177.6809 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 0.2586 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -179.854 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -121.8802 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 58.0073 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.7323 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -57.3803 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.9353 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.055 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.0524 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022336 -1.904304 -2.143297 2 6 0 -0.161872 -1.990917 -3.443486 3 6 0 -1.074737 -1.675049 -1.131699 4 6 0 -1.239664 -2.903672 -0.211559 5 6 0 -2.291149 -2.762464 0.867411 6 6 0 -3.061934 -1.717850 1.085703 7 1 0 1.013320 -2.014534 -1.736365 8 1 0 0.652174 -2.167347 -4.120471 9 1 0 -1.135600 -1.886734 -3.885964 10 1 0 -0.831968 -0.808296 -0.524311 11 1 0 -2.009925 -1.474081 -1.641321 12 1 0 -1.481927 -3.766569 -0.825804 13 1 0 -0.285878 -3.122104 0.263490 14 1 0 -2.393179 -3.625902 1.502721 15 1 0 -3.782786 -1.715249 1.881048 16 1 0 -3.014312 -0.825992 0.491664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316027 0.000000 3 C 1.509787 2.505485 0.000000 4 C 2.514555 3.527054 1.543817 0.000000 5 C 3.892687 4.869593 2.580420 1.513188 0.000000 6 C 4.469219 5.385023 2.977860 2.531744 1.316426 7 H 1.076937 2.072655 2.200194 2.862086 4.273004 8 H 2.091675 1.073363 3.486737 4.404636 5.822051 9 H 2.092370 1.074610 2.763058 3.813954 4.969584 10 H 2.133585 3.220125 1.085872 2.157459 2.808002 11 H 2.137090 2.632530 1.083826 2.163620 2.834211 12 H 2.732512 3.427498 2.152634 1.086545 2.128391 13 H 2.714895 3.877710 2.159356 1.087700 2.124894 14 H 4.700219 5.667175 3.533311 2.188829 1.076826 15 H 5.541664 6.444972 4.051146 3.501260 2.085449 16 H 4.162572 4.997886 2.667987 2.821463 2.100969 6 7 8 9 10 6 C 0.000000 7 H 4.965861 0.000000 8 H 6.410997 2.416141 0.000000 9 H 5.334487 3.042197 1.824794 0.000000 10 H 2.896926 2.515785 4.120930 3.543435 0.000000 11 H 2.933054 3.072642 3.703184 2.444002 1.754584 12 H 3.216758 3.181981 4.238718 3.608088 3.043801 13 H 3.217833 2.629457 4.583734 4.412044 2.504507 14 H 2.064413 4.969147 6.559105 5.800357 3.805936 15 H 1.073409 6.014805 7.476061 6.347867 3.913520 16 H 1.072642 4.753795 6.042693 4.880405 2.407311 11 12 13 14 15 11 H 0.000000 12 H 2.489850 0.000000 13 H 3.052314 1.741387 0.000000 14 H 3.829128 2.504436 2.496042 0.000000 15 H 3.950731 4.102306 4.101719 2.392641 0.000000 16 H 2.445085 3.568042 3.573310 3.040976 1.819812 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 -1.834152 0.110693 0.402555 2 6 0 -2.813071 -0.257299 -0.396335 3 6 0 -0.403797 -0.357783 0.283927 4 6 0 0.531271 0.816570 -0.076509 5 6 0 1.998413 0.461399 -0.181793 6 6 0 2.537096 -0.726518 -0.003884 7 1 0 -2.029973 0.806599 1.200780 8 1 0 -3.812564 0.115173 -0.276391 9 1 0 -2.655983 -0.949066 -1.203532 10 1 0 -0.083943 -0.787571 1.228434 11 1 0 -0.329895 -1.127834 -0.475177 12 1 0 0.205175 1.241606 -1.021805 13 1 0 0.419427 1.601090 0.668549 14 1 0 2.638496 1.290626 -0.431256 15 1 0 3.595243 -0.877604 -0.102402 16 1 0 1.959458 -1.595389 0.245029 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476839 1.5419616 1.4521223 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65813 -0.64115 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50646 -0.50332 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31644 0.33334 0.34887 0.37021 0.37758 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42078 0.51825 0.52921 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97535 0.99315 1.03587 1.07125 Alpha virt. eigenvalues -- 1.07812 1.09910 1.11737 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36374 1.39252 1.39778 1.40968 1.43590 Alpha virt. eigenvalues -- 1.44924 1.49756 1.62176 1.63102 1.67525 Alpha virt. eigenvalues -- 1.73417 1.76178 1.99739 2.08578 2.22873 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262786 0.545351 0.281978 -0.087240 0.003910 -0.000019 2 C 0.545351 5.195983 -0.080874 0.000864 -0.000027 0.000000 3 C 0.281978 -0.080874 5.442547 0.243108 -0.065688 -0.005000 4 C -0.087240 0.000864 0.243108 5.454803 0.270234 -0.070854 5 C 0.003910 -0.000027 -0.065688 0.270234 5.243198 0.546093 6 C -0.000019 0.000000 -0.005000 -0.070854 0.546093 5.208909 7 H 0.398013 -0.041044 -0.040226 -0.000214 -0.000039 0.000000 8 H -0.051230 0.395946 0.002643 -0.000070 0.000001 0.000000 9 H -0.054690 0.399759 -0.001942 0.000070 -0.000002 0.000000 10 H -0.046793 0.001043 0.385751 -0.049082 0.000403 0.000796 11 H -0.048444 0.001751 0.391870 -0.042657 -0.000167 0.000922 12 H 0.000281 0.000936 -0.043927 0.381402 -0.046844 0.000888 13 H -0.000283 0.000221 -0.044978 0.384063 -0.048982 0.001089 14 H -0.000037 0.000000 0.002251 -0.041547 0.403690 -0.044314 15 H 0.000000 0.000000 0.000052 0.002538 -0.051175 0.397239 16 H 0.000034 -0.000001 0.000924 -0.002891 -0.051096 0.398958 7 8 9 10 11 12 1 C 0.398013 -0.051230 -0.054690 -0.046793 -0.048444 0.000281 2 C -0.041044 0.395946 0.399759 0.001043 0.001751 0.000936 3 C -0.040226 0.002643 -0.001942 0.385751 0.391870 -0.043927 4 C -0.000214 -0.000070 0.000070 -0.049082 -0.042657 0.381402 5 C -0.000039 0.000001 -0.000002 0.000403 -0.000167 -0.046844 6 C 0.000000 0.000000 0.000000 0.000796 0.000922 0.000888 7 H 0.459696 -0.002104 0.002308 -0.000626 0.002179 0.000202 8 H -0.002104 0.466395 -0.021593 -0.000061 0.000056 -0.000011 9 H 0.002308 -0.021593 0.468394 0.000060 0.002215 0.000070 10 H -0.000626 -0.000061 0.000060 0.505899 -0.024278 0.003377 11 H 0.002179 0.000056 0.002215 -0.024278 0.492984 -0.002018 12 H 0.000202 -0.000011 0.000070 0.003377 -0.002018 0.503660 13 H 0.001523 0.000000 0.000004 -0.001963 0.003086 -0.027944 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000008 -0.000701 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000016 -0.000050 16 H 0.000000 0.000000 0.000000 0.000505 0.000387 0.000057 13 14 15 16 1 C -0.000283 -0.000037 0.000000 0.000034 2 C 0.000221 0.000000 0.000000 -0.000001 3 C -0.044978 0.002251 0.000052 0.000924 4 C 0.384063 -0.041547 0.002538 -0.002891 5 C -0.048982 0.403690 -0.051175 -0.051096 6 C 0.001089 -0.044314 0.397239 0.398958 7 H 0.001523 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000004 0.000000 0.000000 0.000000 10 H -0.001963 -0.000012 -0.000017 0.000505 11 H 0.003086 -0.000008 -0.000016 0.000387 12 H -0.027944 -0.000701 -0.000050 0.000057 13 H 0.515687 -0.000782 -0.000052 0.000055 14 H -0.000782 0.461659 -0.002686 0.002226 15 H -0.000052 -0.002686 0.465275 -0.022206 16 H 0.000055 0.002226 -0.022206 0.464373 Mulliken atomic charges: 1 1 C -0.203616 2 C -0.419908 3 C -0.468490 4 C -0.442526 5 C -0.203507 6 C -0.434707 7 H 0.220331 8 H 0.210029 9 H 0.205349 10 H 0.224997 11 H 0.222136 12 H 0.230621 13 H 0.219257 14 H 0.220261 15 H 0.211098 16 H 0.208674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016715 2 C -0.004530 3 C -0.021357 4 C 0.007353 5 C 0.016754 6 C -0.014934 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): = 851.0133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1389 ZZ= -40.2070 XY= -0.2811 XZ= -0.0016 YZ= 0.8483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7810 ZZ= -1.2871 XY= -0.2811 XZ= -0.0016 YZ= 0.8483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6018 YYY= 0.0915 ZZZ= 0.7311 XYY= 4.5015 XXY= 2.5098 XXZ= -3.7592 XZZ= -4.2644 YZZ= 0.6313 YYZ= -0.0359 XYZ= -5.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0055 YYYY= -142.4492 ZZZZ= -81.5411 XXXY= -13.2949 XXXZ= 0.6861 YYYX= -0.3554 YYYZ= 1.4793 ZZZX= 1.0843 ZZZY= 1.7966 XXYY= -182.5980 XXZZ= -185.1385 YYZZ= -35.7243 XXYZ= 5.6826 YYXZ= 0.7715 ZZXY= 1.9125 N-N= 2.153681903290D+02 E-N=-9.689038139770D+02 KE= 2.312797692916D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Anti_4_HF_OPTFREQ_kga08||0,1|C,0.0223357598,- 1.9043041662,-2.1432965497|C,-0.1618722667,-1.9909166848,-3.4434860463 |C,-1.0747370482,-1.6750491083,-1.1316988807|C,-1.2396641674,-2.903671 8801,-0.2115591191|C,-2.2911494437,-2.7624637871,0.8674108056|C,-3.061 933728,-1.7178497832,1.0857027203|H,1.0133199709,-2.0145343281,-1.7363 64937|H,0.6521741066,-2.1673466227,-4.1204708927|H,-1.1355998532,-1.88 67337538,-3.8859637446|H,-0.8319678577,-0.8082957358,-0.524311091|H,-2 .0099246539,-1.4740811169,-1.6413210828|H,-1.4819269134,-3.7665692199, -0.825804403|H,-0.2858780948,-3.1221042224,0.2634900585|H,-2.393179385 8,-3.6259018797,1.5027214991|H,-3.782785533,-1.7152486342,1.8810475811 |H,-3.0143118914,-0.8259920768,0.4916640824||Version=IA32W-G03RevE.01| State=1-A|HF=-231.6909705|RMSD=6.511e-009|RMSF=1.808e-005|Thermal=0.|D ipole=0.0627472,-0.0853686,0.048087|PG=C01 [X(C6H10)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:12:43 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_4_HF_OPTFREQ_kga08 ----------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_4_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,0.0223357598,-1.9043041662,-2.1432965497 C,0,-0.1618722667,-1.9909166848,-3.4434860463 C,0,-1.0747370482,-1.6750491083,-1.1316988807 C,0,-1.2396641674,-2.9036718801,-0.2115591191 C,0,-2.2911494437,-2.7624637871,0.8674108056 C,0,-3.061933728,-1.7178497832,1.0857027203 H,0,1.0133199709,-2.0145343281,-1.736364937 H,0,0.6521741066,-2.1673466227,-4.1204708927 H,0,-1.1355998532,-1.8867337538,-3.8859637446 H,0,-0.8319678577,-0.8082957358,-0.524311091 H,0,-2.0099246539,-1.4740811169,-1.6413210828 H,0,-1.4819269134,-3.7665692199,-0.825804403 H,0,-0.2858780948,-3.1221042224,0.2634900585 H,0,-2.3931793858,-3.6259018797,1.5027214991 H,0,-3.782785533,-1.7152486342,1.8810475811 H,0,-3.0143118914,-0.8259920768,0.4916640824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0769 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0746 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5438 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5132 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3164 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) 1.0726 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.7675 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6947 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.5318 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8559 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.8201 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3239 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.8627 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.4833 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.8825 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.0106 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 109.6114 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.9336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1478 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.5967 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.0534 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 108.8005 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.4605 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.4353 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 126.809 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 114.3116 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 118.8792 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.1976 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 122.8167 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 115.9856 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.2184 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 0.9159 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.159 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 179.9753 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 114.5087 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -125.186 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -6.8092 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -64.5858 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 55.7194 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 174.0963 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 178.3588 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -59.3929 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 56.2035 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 57.7727 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -179.979 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -64.3826 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -60.1638 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 62.0845 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 177.6809 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 0.2586 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -179.854 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -121.8802 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 58.0073 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 122.7323 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -57.3803 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 179.9353 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -0.055 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.0524 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.9379 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 0.022336 -1.904304 -2.143297 2 6 0 -0.161872 -1.990917 -3.443486 3 6 0 -1.074737 -1.675049 -1.131699 4 6 0 -1.239664 -2.903672 -0.211559 5 6 0 -2.291149 -2.762464 0.867411 6 6 0 -3.061934 -1.717850 1.085703 7 1 0 1.013320 -2.014534 -1.736365 8 1 0 0.652174 -2.167347 -4.120471 9 1 0 -1.135600 -1.886734 -3.885964 10 1 0 -0.831968 -0.808296 -0.524311 11 1 0 -2.009925 -1.474081 -1.641321 12 1 0 -1.481927 -3.766569 -0.825804 13 1 0 -0.285878 -3.122104 0.263490 14 1 0 -2.393179 -3.625902 1.502721 15 1 0 -3.782786 -1.715249 1.881048 16 1 0 -3.014312 -0.825992 0.491664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316027 0.000000 3 C 1.509787 2.505485 0.000000 4 C 2.514555 3.527054 1.543817 0.000000 5 C 3.892687 4.869593 2.580420 1.513188 0.000000 6 C 4.469219 5.385023 2.977860 2.531744 1.316426 7 H 1.076937 2.072655 2.200194 2.862086 4.273004 8 H 2.091675 1.073363 3.486737 4.404636 5.822051 9 H 2.092370 1.074610 2.763058 3.813954 4.969584 10 H 2.133585 3.220125 1.085872 2.157459 2.808002 11 H 2.137090 2.632530 1.083826 2.163620 2.834211 12 H 2.732512 3.427498 2.152634 1.086545 2.128391 13 H 2.714895 3.877710 2.159356 1.087700 2.124894 14 H 4.700219 5.667175 3.533311 2.188829 1.076826 15 H 5.541664 6.444972 4.051146 3.501260 2.085449 16 H 4.162572 4.997886 2.667987 2.821463 2.100969 6 7 8 9 10 6 C 0.000000 7 H 4.965861 0.000000 8 H 6.410997 2.416141 0.000000 9 H 5.334487 3.042197 1.824794 0.000000 10 H 2.896926 2.515785 4.120930 3.543435 0.000000 11 H 2.933054 3.072642 3.703184 2.444002 1.754584 12 H 3.216758 3.181981 4.238718 3.608088 3.043801 13 H 3.217833 2.629457 4.583734 4.412044 2.504507 14 H 2.064413 4.969147 6.559105 5.800357 3.805936 15 H 1.073409 6.014805 7.476061 6.347867 3.913520 16 H 1.072642 4.753795 6.042693 4.880405 2.407311 11 12 13 14 15 11 H 0.000000 12 H 2.489850 0.000000 13 H 3.052314 1.741387 0.000000 14 H 3.829128 2.504436 2.496042 0.000000 15 H 3.950731 4.102306 4.101719 2.392641 0.000000 16 H 2.445085 3.568042 3.573310 3.040976 1.819812 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 -1.834152 0.110693 0.402555 2 6 0 -2.813071 -0.257299 -0.396335 3 6 0 -0.403797 -0.357783 0.283927 4 6 0 0.531271 0.816570 -0.076509 5 6 0 1.998413 0.461399 -0.181793 6 6 0 2.537096 -0.726518 -0.003884 7 1 0 -2.029973 0.806599 1.200780 8 1 0 -3.812564 0.115173 -0.276391 9 1 0 -2.655983 -0.949066 -1.203532 10 1 0 -0.083943 -0.787571 1.228434 11 1 0 -0.329895 -1.127834 -0.475177 12 1 0 0.205175 1.241606 -1.021805 13 1 0 0.419427 1.601090 0.668549 14 1 0 2.638496 1.290626 -0.431256 15 1 0 3.595243 -0.877604 -0.102402 16 1 0 1.959458 -1.595389 0.245029 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476839 1.5419616 1.4521223 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 215.3681903290 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_4_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) = -231.690970545 A.U. after 1 cycles Convg = 0.9049D-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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65813 -0.64115 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50646 -0.50332 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31644 0.33334 0.34887 0.37021 0.37758 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42078 0.51825 0.52921 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97535 0.99315 1.03587 1.07125 Alpha virt. eigenvalues -- 1.07812 1.09910 1.11737 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36374 1.39252 1.39778 1.40968 1.43590 Alpha virt. eigenvalues -- 1.44924 1.49756 1.62176 1.63102 1.67525 Alpha virt. eigenvalues -- 1.73417 1.76178 1.99739 2.08578 2.22873 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262786 0.545351 0.281978 -0.087240 0.003910 -0.000019 2 C 0.545351 5.195983 -0.080874 0.000864 -0.000027 0.000000 3 C 0.281978 -0.080874 5.442547 0.243108 -0.065688 -0.005000 4 C -0.087240 0.000864 0.243108 5.454803 0.270234 -0.070854 5 C 0.003910 -0.000027 -0.065688 0.270234 5.243198 0.546093 6 C -0.000019 0.000000 -0.005000 -0.070854 0.546093 5.208909 7 H 0.398013 -0.041044 -0.040226 -0.000214 -0.000039 0.000000 8 H -0.051230 0.395946 0.002643 -0.000070 0.000001 0.000000 9 H -0.054690 0.399759 -0.001942 0.000070 -0.000002 0.000000 10 H -0.046793 0.001043 0.385751 -0.049082 0.000403 0.000796 11 H -0.048444 0.001751 0.391870 -0.042657 -0.000167 0.000922 12 H 0.000281 0.000936 -0.043927 0.381402 -0.046844 0.000888 13 H -0.000283 0.000221 -0.044978 0.384063 -0.048982 0.001089 14 H -0.000037 0.000000 0.002251 -0.041547 0.403690 -0.044314 15 H 0.000000 0.000000 0.000052 0.002538 -0.051175 0.397239 16 H 0.000034 -0.000001 0.000924 -0.002891 -0.051096 0.398958 7 8 9 10 11 12 1 C 0.398013 -0.051230 -0.054690 -0.046793 -0.048444 0.000281 2 C -0.041044 0.395946 0.399759 0.001043 0.001751 0.000936 3 C -0.040226 0.002643 -0.001942 0.385751 0.391870 -0.043927 4 C -0.000214 -0.000070 0.000070 -0.049082 -0.042657 0.381402 5 C -0.000039 0.000001 -0.000002 0.000403 -0.000167 -0.046844 6 C 0.000000 0.000000 0.000000 0.000796 0.000922 0.000888 7 H 0.459696 -0.002104 0.002308 -0.000626 0.002179 0.000202 8 H -0.002104 0.466395 -0.021593 -0.000061 0.000056 -0.000011 9 H 0.002308 -0.021593 0.468394 0.000060 0.002215 0.000070 10 H -0.000626 -0.000061 0.000060 0.505899 -0.024278 0.003377 11 H 0.002179 0.000056 0.002215 -0.024278 0.492984 -0.002018 12 H 0.000202 -0.000011 0.000070 0.003377 -0.002018 0.503660 13 H 0.001523 0.000000 0.000004 -0.001963 0.003086 -0.027944 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000008 -0.000701 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000016 -0.000050 16 H 0.000000 0.000000 0.000000 0.000505 0.000387 0.000057 13 14 15 16 1 C -0.000283 -0.000037 0.000000 0.000034 2 C 0.000221 0.000000 0.000000 -0.000001 3 C -0.044978 0.002251 0.000052 0.000924 4 C 0.384063 -0.041547 0.002538 -0.002891 5 C -0.048982 0.403690 -0.051175 -0.051096 6 C 0.001089 -0.044314 0.397239 0.398958 7 H 0.001523 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000004 0.000000 0.000000 0.000000 10 H -0.001963 -0.000012 -0.000017 0.000505 11 H 0.003086 -0.000008 -0.000016 0.000387 12 H -0.027944 -0.000701 -0.000050 0.000057 13 H 0.515687 -0.000782 -0.000052 0.000055 14 H -0.000782 0.461659 -0.002686 0.002226 15 H -0.000052 -0.002686 0.465275 -0.022206 16 H 0.000055 0.002226 -0.022206 0.464373 Mulliken atomic charges: 1 1 C -0.203616 2 C -0.419908 3 C -0.468490 4 C -0.442526 5 C -0.203507 6 C -0.434707 7 H 0.220331 8 H 0.210029 9 H 0.205349 10 H 0.224997 11 H 0.222136 12 H 0.230621 13 H 0.219257 14 H 0.220261 15 H 0.211098 16 H 0.208674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016715 2 C -0.004530 3 C -0.021357 4 C 0.007353 5 C 0.016754 6 C -0.014934 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 0.045677 2 C -0.142175 3 C 0.053140 4 C 0.082094 5 C 0.049042 6 C -0.158686 7 H 0.010640 8 H 0.029402 9 H 0.037161 10 H -0.016057 11 H -0.015340 12 H -0.018161 13 H -0.023076 14 H -0.008469 15 H 0.028993 16 H 0.045815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056317 2 C -0.075612 3 C 0.021743 4 C 0.040857 5 C 0.040573 6 C -0.083878 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): = 851.0133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1389 ZZ= -40.2070 XY= -0.2811 XZ= -0.0016 YZ= 0.8483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7810 ZZ= -1.2871 XY= -0.2811 XZ= -0.0016 YZ= 0.8483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6018 YYY= 0.0915 ZZZ= 0.7311 XYY= 4.5015 XXY= 2.5098 XXZ= -3.7592 XZZ= -4.2644 YZZ= 0.6313 YYZ= -0.0359 XYZ= -5.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0055 YYYY= -142.4492 ZZZZ= -81.5411 XXXY= -13.2949 XXXZ= 0.6861 YYYX= -0.3554 YYYZ= 1.4793 ZZZX= 1.0843 ZZZY= 1.7966 XXYY= -182.5980 XXZZ= -185.1385 YYZZ= -35.7243 XXYZ= 5.6826 YYXZ= 0.7715 ZZXY= 1.9125 N-N= 2.153681903290D+02 E-N=-9.689038134832D+02 KE= 2.312797691037D+02 Exact polarizability: 74.919 -4.635 54.140 7.104 3.154 40.366 Approx polarizability: 53.932 -3.911 49.672 6.228 3.086 37.582 Full mass-weighted force constant matrix: Low frequencies --- -4.4299 0.0008 0.0009 0.0010 0.1096 0.8869 Low frequencies --- 86.0443 98.5512 153.6863 Diagonal vibrational polarizability: 1.0327556 1.9579440 3.8863463 Diagonal vibrational hyperpolarizability: 9.0032712 4.0720382 -19.1710024 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 -- 86.0443 98.5512 153.6863 Red. masses -- 2.4068 2.7249 1.6134 Frc consts -- 0.0105 0.0156 0.0225 IR Inten -- 0.0276 0.0511 0.0673 Raman Activ -- 15.3483 3.3031 4.7854 Depolar (P) -- 0.7499 0.7327 0.7498 Depolar (U) -- 0.8571 0.8457 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.11 0.02 0.01 -0.05 0.01 0.00 0.03 2 6 0.02 0.19 -0.04 -0.15 -0.02 0.18 0.01 0.04 0.01 3 6 0.00 -0.11 -0.02 0.00 -0.02 -0.26 0.00 -0.03 0.04 4 6 -0.06 -0.08 -0.08 0.04 0.00 -0.07 -0.03 -0.05 -0.14 5 6 -0.04 0.01 -0.09 0.05 0.01 0.08 0.01 0.04 0.14 6 6 0.06 0.08 0.13 0.04 0.02 0.12 0.01 0.00 -0.07 7 1 0.03 -0.34 0.31 0.19 0.05 -0.04 0.01 0.00 0.03 8 1 0.03 0.21 0.05 -0.12 0.00 0.37 0.02 0.08 -0.01 9 1 0.00 0.44 -0.25 -0.32 -0.05 0.17 0.00 0.05 0.00 10 1 0.08 -0.12 -0.06 0.03 -0.22 -0.36 0.04 0.11 0.09 11 1 -0.04 -0.09 -0.04 -0.08 0.12 -0.41 -0.03 -0.13 0.15 12 1 -0.10 -0.14 -0.10 0.14 0.08 -0.07 0.05 -0.30 -0.28 13 1 -0.09 -0.05 -0.12 -0.04 -0.06 -0.02 -0.18 0.12 -0.34 14 1 -0.11 0.01 -0.27 0.07 0.03 0.18 0.04 0.13 0.52 15 1 0.07 0.15 0.12 0.06 0.03 0.25 0.04 0.07 0.13 16 1 0.14 0.09 0.32 0.02 0.00 0.02 -0.02 -0.09 -0.46 4 5 6 A A A Frequencies -- 216.4233 346.4158 469.3733 Red. masses -- 2.4417 2.5577 2.1108 Frc consts -- 0.0674 0.1808 0.2740 IR Inten -- 0.1284 0.4948 0.9527 Raman Activ -- 2.8948 4.6544 2.5996 Depolar (P) -- 0.6707 0.4548 0.2966 Depolar (U) -- 0.8029 0.6253 0.4575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.09 0.18 0.03 -0.07 -0.01 0.14 0.13 2 6 -0.09 0.05 0.00 0.11 0.04 0.03 0.17 -0.04 0.01 3 6 -0.07 -0.10 0.06 0.09 -0.15 -0.01 -0.09 0.02 -0.09 4 6 -0.02 -0.14 0.08 -0.07 -0.04 0.03 -0.06 -0.05 -0.02 5 6 0.01 -0.01 -0.01 -0.09 0.07 0.00 -0.08 -0.05 0.01 6 6 0.21 0.08 -0.05 -0.19 0.04 0.02 0.04 0.00 0.01 7 1 0.06 0.35 -0.29 0.35 0.32 -0.28 -0.03 0.17 0.09 8 1 -0.03 0.26 -0.10 0.20 0.34 -0.08 0.07 -0.23 -0.28 9 1 -0.21 -0.20 0.19 -0.07 -0.24 0.24 0.51 -0.10 0.12 10 1 -0.19 -0.08 0.12 0.08 -0.15 -0.01 0.01 -0.26 -0.25 11 1 -0.08 -0.15 0.11 0.08 -0.12 -0.04 -0.33 0.18 -0.28 12 1 -0.06 -0.09 0.12 -0.16 -0.02 0.07 -0.04 0.02 0.01 13 1 -0.01 -0.16 0.11 -0.16 -0.11 0.09 -0.03 -0.08 0.02 14 1 -0.13 0.08 -0.07 -0.08 0.06 -0.01 -0.11 -0.01 0.07 15 1 0.23 0.25 -0.14 -0.20 -0.07 0.04 0.07 0.15 0.06 16 1 0.36 -0.01 0.00 -0.27 0.10 0.02 0.14 -0.09 -0.06 7 8 9 A A A Frequencies -- 604.3451 622.4652 708.9167 Red. masses -- 2.5201 1.1985 1.5283 Frc consts -- 0.5423 0.2736 0.4525 IR Inten -- 1.2302 14.6840 12.6241 Raman Activ -- 2.1816 15.6948 12.6621 Depolar (P) -- 0.5961 0.7453 0.5499 Depolar (U) -- 0.7469 0.8541 0.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 0.07 0.00 0.01 0.00 -0.07 -0.12 0.11 2 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.01 -0.03 3 6 -0.07 -0.10 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.01 4 6 0.11 -0.10 0.00 0.01 -0.01 0.02 0.00 0.11 -0.02 5 6 0.21 0.15 -0.07 0.02 0.03 0.12 0.04 -0.01 0.00 6 6 -0.07 0.06 0.00 -0.01 0.00 -0.03 0.03 -0.03 0.00 7 1 -0.13 0.04 0.07 0.01 0.00 0.01 -0.01 0.22 -0.17 8 1 -0.07 -0.11 -0.17 -0.01 -0.04 0.01 0.11 0.53 -0.47 9 1 0.16 -0.02 0.02 0.03 0.01 0.00 -0.11 -0.34 0.26 10 1 -0.12 -0.23 -0.02 -0.04 -0.11 -0.05 0.21 -0.13 -0.13 11 1 -0.26 -0.06 -0.04 -0.02 0.07 -0.09 -0.01 0.14 -0.15 12 1 0.02 -0.10 0.03 0.17 -0.31 -0.17 0.02 0.06 -0.05 13 1 0.05 -0.13 0.02 -0.23 0.20 -0.24 0.02 0.13 -0.05 14 1 0.20 0.17 -0.03 -0.04 -0.06 -0.31 0.09 -0.05 -0.01 15 1 -0.12 -0.39 0.17 -0.08 -0.13 -0.61 0.03 -0.03 -0.01 16 1 -0.48 0.31 -0.05 0.03 0.09 0.38 0.04 -0.03 0.01 10 11 12 A A A Frequencies -- 867.4238 953.3580 1009.9716 Red. masses -- 1.2664 3.3030 2.2821 Frc consts -- 0.5614 1.7687 1.3715 IR Inten -- 0.3810 3.3601 2.5470 Raman Activ -- 1.7568 5.1180 9.5828 Depolar (P) -- 0.6598 0.2449 0.1887 Depolar (U) -- 0.7951 0.3934 0.3175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.09 0.01 0.06 -0.08 0.12 0.01 2 6 0.01 0.01 0.01 -0.08 0.00 -0.02 -0.11 0.04 -0.01 3 6 -0.04 -0.02 -0.08 0.16 0.05 -0.03 0.18 -0.18 0.01 4 6 -0.02 0.00 -0.08 0.26 -0.17 -0.03 -0.05 0.12 -0.01 5 6 0.03 0.02 0.07 -0.18 -0.01 0.04 0.02 0.00 -0.01 6 6 0.01 -0.01 0.00 -0.13 0.10 0.00 0.00 -0.04 0.01 7 1 0.08 0.02 0.03 -0.13 0.06 0.02 0.08 0.08 0.09 8 1 0.00 0.02 -0.13 -0.10 0.05 -0.29 -0.33 -0.48 -0.24 9 1 0.12 -0.02 0.06 0.05 -0.06 0.06 0.37 0.06 0.06 10 1 0.05 0.46 0.11 0.23 0.05 -0.05 0.20 -0.13 0.02 11 1 -0.02 -0.38 0.29 0.07 -0.01 0.01 0.25 -0.13 -0.02 12 1 0.09 0.43 0.08 0.38 0.01 0.01 -0.18 0.01 -0.01 13 1 -0.07 -0.32 0.26 0.36 -0.20 0.02 -0.18 0.08 0.01 14 1 0.02 -0.01 -0.06 -0.25 0.03 0.01 0.19 -0.13 0.00 15 1 -0.03 -0.09 -0.26 -0.10 0.42 -0.15 0.02 0.11 0.00 16 1 0.00 0.04 0.14 0.11 -0.04 0.02 0.16 -0.15 0.01 13 14 15 A A A Frequencies -- 1062.4584 1097.5689 1112.2298 Red. masses -- 2.5103 1.3323 1.2428 Frc consts -- 1.6695 0.9456 0.9058 IR Inten -- 1.8732 29.3429 91.2394 Raman Activ -- 9.8615 0.5233 0.8102 Depolar (P) -- 0.6831 0.1641 0.7433 Depolar (U) -- 0.8117 0.2820 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.01 0.03 0.00 0.00 -0.01 0.01 2 6 -0.04 0.00 -0.02 0.03 0.00 -0.05 0.03 0.10 -0.09 3 6 0.19 0.16 -0.03 0.03 -0.02 0.08 0.00 0.01 0.00 4 6 -0.18 -0.16 0.03 -0.01 0.01 -0.09 0.00 -0.01 -0.01 5 6 0.04 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.01 6 6 0.08 -0.02 0.00 0.00 0.01 0.10 0.00 -0.01 -0.04 7 1 -0.12 0.06 -0.02 -0.25 0.05 -0.08 -0.08 -0.23 0.18 8 1 -0.05 0.03 -0.10 0.04 -0.07 0.33 -0.09 -0.33 0.28 9 1 -0.03 -0.02 0.00 -0.26 -0.05 -0.06 -0.18 -0.60 0.47 10 1 0.34 0.13 -0.10 0.21 -0.21 -0.07 0.02 0.02 0.00 11 1 0.19 0.21 -0.08 -0.25 0.10 -0.08 0.00 0.01 -0.01 12 1 -0.23 -0.10 0.08 -0.13 0.20 0.05 0.01 0.01 0.00 13 1 -0.19 -0.23 0.09 0.08 -0.16 0.11 0.01 -0.02 0.01 14 1 -0.22 0.19 -0.02 0.06 -0.06 -0.09 0.00 0.02 0.08 15 1 0.02 -0.48 0.02 -0.06 -0.03 -0.50 0.01 0.02 0.12 16 1 -0.27 0.20 -0.02 0.01 -0.13 -0.39 0.02 0.06 0.23 16 17 18 A A A Frequencies -- 1117.4777 1164.7470 1171.1936 Red. masses -- 1.2620 1.1542 1.2493 Frc consts -- 0.9285 0.9226 1.0097 IR Inten -- 28.0307 3.1164 2.1165 Raman Activ -- 2.0852 2.0658 6.8504 Depolar (P) -- 0.6371 0.7213 0.7028 Depolar (U) -- 0.7783 0.8381 0.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.02 -0.04 0.04 -0.01 -0.09 0.05 2 6 -0.01 0.04 0.01 0.02 0.02 -0.03 0.00 0.06 -0.03 3 6 -0.03 0.02 -0.05 0.00 0.00 -0.01 -0.02 0.01 -0.01 4 6 0.01 0.00 0.06 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.01 -0.01 -0.03 0.01 0.01 0.07 -0.02 -0.02 -0.06 6 6 0.02 0.03 0.10 -0.01 -0.01 -0.05 0.02 0.02 0.03 7 1 0.19 -0.15 0.15 0.02 0.32 -0.26 0.25 0.49 -0.39 8 1 -0.07 -0.07 -0.16 -0.04 -0.19 0.22 -0.13 -0.38 0.21 9 1 0.15 -0.19 0.23 -0.04 0.07 -0.08 0.12 0.11 -0.06 10 1 -0.16 0.15 0.06 0.09 0.03 -0.02 -0.03 0.03 0.00 11 1 0.18 -0.06 0.05 -0.06 -0.04 0.03 0.07 -0.01 0.01 12 1 0.09 -0.14 -0.04 0.13 0.02 -0.02 0.03 -0.04 -0.01 13 1 -0.03 0.13 -0.08 -0.10 -0.01 0.01 0.11 0.08 -0.05 14 1 -0.09 -0.02 -0.27 -0.09 -0.13 -0.63 -0.03 0.12 0.39 15 1 -0.03 -0.10 -0.21 0.05 0.08 0.44 -0.03 -0.12 -0.24 16 1 -0.13 -0.09 -0.66 -0.03 -0.04 -0.20 -0.05 0.08 0.08 19 20 21 A A A Frequencies -- 1226.9443 1259.8757 1374.5690 Red. masses -- 1.5593 1.6660 1.2976 Frc consts -- 1.3830 1.5581 1.4446 IR Inten -- 0.8213 2.6179 0.9301 Raman Activ -- 1.9625 1.0932 4.4342 Depolar (P) -- 0.3989 0.3137 0.6889 Depolar (U) -- 0.5703 0.4775 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.06 0.08 0.05 0.08 -0.03 -0.06 2 6 0.03 0.00 -0.02 0.05 -0.04 -0.03 -0.06 0.02 0.01 3 6 0.02 0.06 -0.07 0.04 -0.09 -0.07 -0.03 0.03 0.07 4 6 -0.02 -0.06 0.08 0.03 0.07 0.09 0.00 -0.01 0.03 5 6 0.09 0.05 -0.07 -0.06 -0.04 -0.07 0.01 -0.01 -0.05 6 6 -0.09 -0.02 0.03 0.05 0.01 0.01 -0.01 0.00 0.01 7 1 -0.11 0.10 -0.07 -0.37 0.03 0.02 0.13 -0.10 0.00 8 1 0.07 0.06 0.11 0.15 0.15 0.23 -0.14 -0.13 -0.18 9 1 -0.12 -0.03 -0.02 -0.29 -0.01 -0.11 0.13 0.01 0.04 10 1 -0.04 0.18 0.00 0.21 0.18 -0.01 0.48 0.01 -0.11 11 1 -0.01 -0.08 0.07 -0.09 -0.29 0.12 -0.51 0.04 0.02 12 1 -0.11 -0.23 0.03 0.38 -0.08 -0.11 0.43 0.08 -0.08 13 1 -0.38 -0.06 0.01 -0.28 0.17 -0.07 -0.38 -0.07 0.05 14 1 0.42 -0.16 0.10 -0.15 0.10 0.17 0.02 0.02 0.07 15 1 -0.03 0.45 -0.11 0.02 -0.22 0.04 0.00 0.04 0.02 16 1 0.33 -0.30 -0.01 -0.15 0.12 -0.06 0.02 -0.02 0.00 22 23 24 A A A Frequencies -- 1436.9125 1452.7187 1471.8158 Red. masses -- 1.3402 1.1167 1.2397 Frc consts -- 1.6303 1.3885 1.5822 IR Inten -- 2.2303 0.1886 1.3829 Raman Activ -- 5.1396 39.7749 7.2790 Depolar (P) -- 0.4966 0.6536 0.5802 Depolar (U) -- 0.6637 0.7905 0.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.02 -0.02 -0.02 -0.03 0.05 0.06 2 6 -0.01 0.03 0.02 0.02 0.03 0.05 0.00 -0.06 -0.07 3 6 0.09 0.05 -0.02 0.00 -0.01 0.04 0.02 0.02 0.04 4 6 0.07 0.05 -0.02 -0.02 -0.01 -0.04 0.00 -0.01 -0.02 5 6 -0.06 -0.03 0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.01 6 6 0.04 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 7 1 -0.19 0.01 -0.10 -0.36 0.01 -0.14 0.65 0.04 0.25 8 1 -0.04 -0.02 -0.09 0.04 0.04 0.07 0.02 0.01 0.01 9 1 0.08 -0.02 0.07 0.20 0.03 0.10 -0.32 -0.04 -0.15 10 1 -0.54 -0.19 0.09 -0.28 -0.17 0.06 -0.23 -0.13 0.06 11 1 -0.47 -0.15 0.12 0.45 0.19 -0.12 0.10 0.12 -0.04 12 1 -0.28 -0.07 0.05 0.47 0.23 -0.10 0.22 0.12 -0.05 13 1 -0.39 -0.12 0.08 -0.31 -0.18 0.08 -0.28 -0.14 0.07 14 1 0.06 -0.12 0.02 -0.01 0.04 0.03 0.20 -0.19 0.04 15 1 0.02 -0.11 0.02 0.00 0.02 0.00 0.01 0.00 0.01 16 1 -0.10 0.10 -0.01 0.02 -0.03 -0.02 -0.10 0.11 -0.02 25 26 27 A A A Frequencies -- 1478.0167 1515.7011 1614.8290 Red. masses -- 1.2545 1.4319 1.1810 Frc consts -- 1.6146 1.9381 1.8145 IR Inten -- 0.8685 1.3179 1.1937 Raman Activ -- 20.8635 7.0764 26.7934 Depolar (P) -- 0.3466 0.3987 0.7054 Depolar (U) -- 0.5148 0.5701 0.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.01 0.00 -0.08 -0.01 -0.04 2 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.02 3 6 0.04 0.01 0.00 -0.10 -0.01 0.02 0.02 0.03 0.01 4 6 0.01 0.02 -0.01 0.15 0.02 -0.03 0.01 -0.02 0.01 5 6 0.05 0.06 -0.02 -0.04 0.01 0.00 -0.05 0.05 0.00 6 6 -0.03 -0.10 0.03 0.02 -0.02 0.00 0.01 0.01 0.00 7 1 0.20 0.01 0.07 0.05 0.01 0.01 0.23 -0.03 0.05 8 1 0.00 0.00 -0.02 0.02 0.01 0.05 0.17 0.30 0.43 9 1 -0.12 -0.02 -0.05 0.02 0.01 -0.01 0.47 -0.04 0.12 10 1 -0.24 -0.11 0.05 0.33 0.16 -0.05 0.08 -0.17 -0.10 11 1 -0.13 -0.04 0.04 0.35 0.18 -0.12 -0.06 -0.13 0.14 12 1 0.04 0.09 0.00 -0.47 -0.16 0.10 0.01 0.11 0.06 13 1 -0.09 0.01 -0.01 -0.54 -0.20 0.10 0.01 0.09 -0.10 14 1 -0.58 0.55 -0.04 -0.13 0.08 0.00 0.14 -0.09 0.00 15 1 0.00 -0.01 0.00 0.01 -0.13 0.03 -0.03 -0.37 0.08 16 1 0.26 -0.30 0.03 0.04 -0.04 0.00 0.27 -0.17 0.01 28 29 30 A A A Frequencies -- 1617.1809 1645.4891 1656.1120 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7086 1.7748 IR Inten -- 2.4276 5.3149 5.9410 Raman Activ -- 14.0026 15.8553 1.8231 Depolar (P) -- 0.3421 0.7468 0.5758 Depolar (U) -- 0.5098 0.8550 0.7308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.01 0.01 0.00 0.04 -0.07 0.01 4 6 -0.01 0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 0.01 5 6 0.06 -0.07 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.16 -0.02 0.03 -0.03 0.00 -0.01 0.03 0.01 -0.01 8 1 0.13 0.22 0.33 -0.02 -0.03 -0.04 0.03 0.06 0.09 9 1 0.35 -0.03 0.08 -0.04 0.00 -0.01 0.10 0.00 0.02 10 1 0.05 0.00 0.00 0.04 -0.12 -0.07 -0.14 0.56 0.34 11 1 -0.08 0.00 -0.01 0.08 -0.08 0.09 -0.29 0.39 -0.46 12 1 -0.05 -0.13 -0.06 -0.15 0.56 0.32 -0.01 0.15 0.08 13 1 -0.03 -0.09 0.11 -0.24 0.39 -0.47 -0.03 0.11 -0.13 14 1 -0.21 0.13 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 15 1 0.05 0.54 -0.12 0.03 0.19 -0.04 0.00 -0.05 0.01 16 1 -0.40 0.26 0.00 -0.17 0.11 0.00 0.04 -0.03 0.00 31 32 33 A A A Frequencies -- 1857.5604 1858.3730 3184.3838 Red. masses -- 4.0088 3.8594 1.0605 Frc consts -- 8.1499 7.8530 6.3362 IR Inten -- 13.6583 7.5874 18.3418 Raman Activ -- 12.9042 26.8738 112.0916 Depolar (P) -- 0.3394 0.0737 0.1478 Depolar (U) -- 0.5068 0.1373 0.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.07 0.18 0.14 0.03 0.09 0.00 0.00 0.00 2 6 -0.24 -0.08 -0.19 -0.12 -0.04 -0.09 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.02 0.01 0.00 0.01 -0.03 0.00 -0.02 0.06 0.01 5 6 0.09 -0.14 0.02 -0.18 0.28 -0.04 0.00 0.00 0.00 6 6 -0.07 0.14 -0.02 0.14 -0.27 0.04 0.00 0.00 0.00 7 1 -0.34 0.13 0.04 -0.17 0.06 0.02 0.00 0.01 0.01 8 1 -0.09 0.28 0.31 -0.05 0.14 0.14 0.00 0.00 0.00 9 1 0.44 -0.16 -0.05 0.21 -0.08 -0.02 0.00 0.00 0.00 10 1 -0.14 0.02 0.03 -0.05 0.00 0.00 -0.03 0.03 -0.08 11 1 0.13 0.00 0.00 0.08 -0.01 0.01 -0.01 0.08 0.08 12 1 -0.05 0.05 0.02 0.16 -0.06 -0.06 0.14 -0.17 0.44 13 1 -0.07 0.03 -0.03 0.17 -0.04 0.04 0.08 -0.60 -0.60 14 1 -0.17 0.03 0.01 0.35 -0.06 -0.03 0.03 0.05 -0.01 15 1 -0.13 -0.16 0.05 0.25 0.33 -0.10 0.01 0.00 0.00 16 1 0.24 -0.04 -0.03 -0.48 0.08 0.04 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3201.0644 3212.6068 3251.8452 Red. masses -- 1.0680 1.0895 1.1019 Frc consts -- 6.4478 6.6249 6.8653 IR Inten -- 14.6926 19.8015 20.3656 Raman Activ -- 94.9724 63.6744 19.8382 Depolar (P) -- 0.3491 0.7434 0.6540 Depolar (U) -- 0.5176 0.8528 0.7908 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 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.05 -0.04 0.01 -0.03 -0.01 -0.01 -0.03 -0.08 4 6 0.00 0.01 0.03 0.02 0.00 0.08 0.00 0.00 -0.03 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 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.12 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 10 1 0.25 -0.32 0.74 -0.05 0.07 -0.18 0.14 -0.20 0.41 11 1 0.02 -0.25 -0.27 -0.03 0.30 0.30 -0.05 0.58 0.56 12 1 -0.08 0.10 -0.22 -0.24 0.31 -0.69 0.07 -0.09 0.20 13 1 0.03 -0.20 -0.19 0.05 -0.27 -0.24 -0.02 0.13 0.12 14 1 0.00 0.00 0.00 -0.01 -0.02 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 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3303.6534 3303.8957 3316.2058 Red. masses -- 1.0727 1.0776 1.0836 Frc consts -- 6.8979 6.9307 7.0212 IR Inten -- 15.7576 26.8105 5.6458 Raman Activ -- 28.4260 56.4678 126.6038 Depolar (P) -- 0.5020 0.6554 0.1581 Depolar (U) -- 0.6684 0.7918 0.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.02 -0.02 0.00 -0.04 -0.04 2 6 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 0.03 0.03 0.04 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.01 -0.04 -0.05 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.12 0.43 0.50 -0.06 0.21 0.24 -0.11 0.39 0.45 8 1 0.41 -0.16 -0.05 0.21 -0.08 -0.03 -0.37 0.14 0.05 9 1 -0.06 0.23 0.27 -0.03 0.13 0.15 0.10 -0.44 -0.51 10 1 0.02 -0.03 0.06 0.01 -0.01 0.03 0.02 -0.02 0.04 11 1 -0.01 0.08 0.08 -0.01 0.04 0.04 0.00 0.03 0.03 12 1 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.00 0.00 13 1 0.00 0.01 0.01 -0.01 0.03 0.03 0.00 0.02 0.01 14 1 -0.24 -0.31 0.09 0.48 0.63 -0.19 0.01 0.01 0.00 15 1 0.16 -0.02 -0.02 -0.33 0.04 0.03 -0.02 0.00 0.00 16 1 -0.05 -0.06 0.02 0.09 0.12 -0.04 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 3328.0122 3385.8541 3395.3150 Red. masses -- 1.0731 1.1139 1.1134 Frc consts -- 7.0025 7.5240 7.5625 IR Inten -- 8.1891 22.7354 23.3430 Raman Activ -- 155.2894 71.0859 57.7772 Depolar (P) -- 0.1241 0.5875 0.6635 Depolar (U) -- 0.2208 0.7401 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.05 0.04 0.00 0.00 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 0.01 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.03 0.06 -0.01 0.00 0.00 0.00 0.09 0.04 -0.02 7 1 0.00 0.00 0.00 0.03 -0.11 -0.13 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.72 -0.26 -0.08 0.01 0.00 0.00 9 1 0.00 -0.01 -0.01 0.08 -0.39 -0.46 0.00 0.00 -0.01 10 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 12 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 0.29 -0.09 0.00 0.00 0.00 -0.07 -0.10 0.03 15 1 0.65 -0.08 -0.06 0.01 0.00 0.00 -0.64 0.10 0.06 16 1 -0.36 -0.52 0.15 0.01 0.01 0.00 -0.40 -0.60 0.17 ------------------- - 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 -- 156.285991170.419071242.83001 X 0.99999 -0.00382 0.00287 Y 0.00373 0.99958 0.02883 Z -0.00298 -0.02881 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55420 0.07400 0.06969 Rotational constants (GHZ): 11.54768 1.54196 1.45212 Zero-point vibrational energy 402014.6 (Joules/Mol) 96.08378 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.80 141.79 221.12 311.38 498.41 (Kelvin) 675.32 869.52 895.59 1019.97 1248.03 1371.67 1453.12 1528.64 1579.15 1600.25 1607.80 1675.81 1685.08 1765.30 1812.68 1977.70 2067.39 2090.14 2117.61 2126.53 2180.75 2323.38 2326.76 2367.49 2382.77 2672.61 2673.78 4581.61 4605.61 4622.22 4678.67 4753.21 4753.56 4771.27 4788.26 4871.48 4885.10 Zero-point correction= 0.153119 (Hartree/Particle) Thermal correction to Energy= 0.160009 Thermal correction to Enthalpy= 0.160953 Thermal correction to Gibbs Free Energy= 0.122056 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.350 81.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.629 17.388 15.815 Vibration 1 0.601 1.959 3.748 Vibration 2 0.604 1.950 3.483 Vibration 3 0.619 1.899 2.626 Vibration 4 0.645 1.816 1.989 Vibration 5 0.724 1.583 1.182 Vibration 6 0.826 1.318 0.739 Vibration 7 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.721889D-56 -56.141530 -129.270650 Total V=0 0.194219D+15 14.288292 32.900007 Vib (Bot) 0.144707D-68 -68.839510 -158.508830 Vib (Bot) 1 0.239114D+01 0.378604 0.871769 Vib (Bot) 2 0.208303D+01 0.318695 0.733822 Vib (Bot) 3 0.131795D+01 0.119899 0.276077 Vib (Bot) 4 0.915327D+00 -0.038424 -0.088474 Vib (Bot) 5 0.533830D+00 -0.272597 -0.627677 Vib (Bot) 6 0.359550D+00 -0.444240 -1.022901 Vib (Bot) 7 0.245972D+00 -0.609114 -1.402537 Vib (V=0) 0.389324D+02 1.590311 3.661827 Vib (V=0) 1 0.294285D+01 0.468769 1.079380 Vib (V=0) 2 0.264220D+01 0.421965 0.971610 Vib (V=0) 3 0.190961D+01 0.280944 0.646897 Vib (V=0) 4 0.154299D+01 0.188363 0.433721 Vib (V=0) 5 0.123142D+01 0.090406 0.208168 Vib (V=0) 6 0.111585D+01 0.047607 0.109620 Vib (V=0) 7 0.105723D+01 0.024168 0.055650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170680D+06 5.232183 12.047547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008619 0.000002988 0.000024279 2 6 -0.000019864 -0.000024134 -0.000026441 3 6 0.000007145 -0.000057695 0.000027410 4 6 -0.000038780 0.000056900 -0.000017972 5 6 0.000037348 -0.000007496 -0.000015263 6 6 0.000000888 0.000026444 0.000012587 7 1 0.000002936 0.000006300 0.000000438 8 1 0.000009232 0.000008795 0.000000573 9 1 -0.000000644 0.000009524 0.000001527 10 1 -0.000004977 0.000011976 0.000001761 11 1 -0.000004742 0.000011909 -0.000004642 12 1 0.000008586 -0.000020841 0.000000179 13 1 0.000004950 -0.000010839 0.000004959 14 1 -0.000000883 -0.000007389 -0.000001008 15 1 -0.000009008 -0.000008809 -0.000002182 16 1 -0.000000805 0.000002366 -0.000006204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057695 RMS 0.000018079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039233 RMS 0.000009079 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 --- 0.00206 0.00220 0.00437 0.02427 0.02445 Eigenvalues --- 0.03560 0.03717 0.04487 0.05110 0.05175 Eigenvalues --- 0.05262 0.05266 0.05336 0.09066 0.09562 Eigenvalues --- 0.12447 0.12791 0.12852 0.13762 0.13953 Eigenvalues --- 0.15496 0.16217 0.16699 0.19714 0.20374 Eigenvalues --- 0.22792 0.26190 0.29905 0.32818 0.35845 Eigenvalues --- 0.36253 0.36653 0.37410 0.37758 0.38869 Eigenvalues --- 0.38879 0.39535 0.39808 0.39963 0.40698 Eigenvalues --- 0.74003 0.742911000.000001000.000001000.00000 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= 71.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037264 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48693 0.00003 0.00000 0.00004 0.00004 2.48697 R2 2.85308 0.00000 0.00000 0.00000 0.00000 2.85309 R3 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R4 2.02836 0.00001 0.00000 0.00001 0.00001 2.02837 R5 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R6 2.91739 -0.00004 0.00000 -0.00019 -0.00019 2.91720 R7 2.05200 0.00001 0.00000 0.00003 0.00003 2.05203 R8 2.04813 0.00001 0.00000 0.00003 0.00003 2.04817 R9 2.85951 -0.00003 0.00000 -0.00009 -0.00009 2.85942 R10 2.05327 0.00001 0.00000 0.00004 0.00004 2.05332 R11 2.05546 0.00001 0.00000 0.00004 0.00004 2.05550 R12 2.48769 0.00002 0.00000 0.00003 0.00003 2.48772 R13 2.03491 0.00001 0.00000 0.00001 0.00001 2.03492 R14 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 R15 2.02700 0.00001 0.00000 0.00001 0.00001 2.02701 A1 2.17760 -0.00001 0.00000 -0.00005 -0.00005 2.17756 A2 2.08907 0.00000 0.00000 0.00002 0.00002 2.08908 A3 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A4 2.12679 -0.00001 0.00000 -0.00004 -0.00004 2.12674 A5 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 A6 2.03023 0.00001 0.00000 0.00005 0.00005 2.03029 A7 1.93492 0.00001 0.00000 0.00012 0.00012 1.93503 A8 1.91084 0.00000 0.00000 -0.00004 -0.00004 1.91080 A9 1.91781 -0.00001 0.00000 -0.00003 -0.00003 1.91778 A10 1.90259 0.00000 0.00000 0.00004 0.00004 1.90263 A11 1.91308 0.00000 0.00000 0.00005 0.00005 1.91313 A12 1.88380 0.00000 0.00000 -0.00013 -0.00013 1.88367 A13 2.00971 -0.00001 0.00000 0.00002 0.00002 2.00973 A14 1.89537 0.00001 0.00000 0.00011 0.00011 1.89548 A15 1.90334 0.00001 0.00000 0.00004 0.00004 1.90338 A16 1.89893 0.00000 0.00000 0.00002 0.00002 1.89895 A17 1.89299 0.00000 0.00000 -0.00005 -0.00005 1.89294 A18 1.85765 -0.00001 0.00000 -0.00016 -0.00016 1.85749 A19 2.21324 0.00000 0.00000 0.00003 0.00003 2.21326 A20 1.99511 0.00000 0.00000 -0.00002 -0.00002 1.99509 A21 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07483 A22 2.11530 -0.00001 0.00000 -0.00004 -0.00004 2.11525 A23 2.14356 0.00000 0.00000 0.00000 0.00000 2.14356 A24 2.02433 0.00000 0.00000 0.00004 0.00004 2.02437 D1 -3.12795 -0.00001 0.00000 -0.00022 -0.00022 -3.12817 D2 0.01598 0.00001 0.00000 0.00009 0.00009 0.01608 D3 -0.00277 -0.00001 0.00000 -0.00011 -0.00011 -0.00288 D4 3.14116 0.00001 0.00000 0.00020 0.00020 3.14137 D5 1.99855 0.00000 0.00000 -0.00033 -0.00033 1.99823 D6 -2.18491 0.00001 0.00000 -0.00024 -0.00024 -2.18515 D7 -0.11884 0.00000 0.00000 -0.00044 -0.00044 -0.11928 D8 -1.12724 0.00000 0.00000 -0.00043 -0.00043 -1.12767 D9 0.97249 0.00000 0.00000 -0.00034 -0.00034 0.97214 D10 3.03855 -0.00001 0.00000 -0.00055 -0.00055 3.03801 D11 3.11295 0.00000 0.00000 -0.00015 -0.00015 3.11280 D12 -1.03660 0.00000 0.00000 -0.00003 -0.00003 -1.03663 D13 0.98094 0.00000 0.00000 -0.00013 -0.00013 0.98081 D14 1.00832 -0.00001 0.00000 -0.00019 -0.00019 1.00813 D15 -3.14123 0.00000 0.00000 -0.00007 -0.00007 -3.14129 D16 -1.12369 0.00000 0.00000 -0.00017 -0.00017 -1.12386 D17 -1.05006 0.00000 0.00000 -0.00008 -0.00008 -1.05014 D18 1.08358 0.00000 0.00000 0.00004 0.00004 1.08362 D19 3.10112 0.00000 0.00000 -0.00006 -0.00006 3.10105 D20 0.00451 0.00000 0.00000 -0.00052 -0.00052 0.00399 D21 -3.13904 0.00000 0.00000 -0.00061 -0.00061 -3.13965 D22 -2.12721 -0.00001 0.00000 -0.00070 -0.00070 -2.12791 D23 1.01242 -0.00001 0.00000 -0.00078 -0.00078 1.01164 D24 2.14208 0.00000 0.00000 -0.00049 -0.00049 2.14159 D25 -1.00147 0.00000 0.00000 -0.00058 -0.00058 -1.00205 D26 3.14046 -0.00001 0.00000 -0.00021 -0.00021 3.14026 D27 -0.00096 0.00000 0.00000 0.00003 0.00003 -0.00093 D28 0.00092 -0.00001 0.00000 -0.00012 -0.00012 0.00080 D29 -3.14051 0.00000 0.00000 0.00012 0.00012 -3.14039 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.354325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5438 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5132 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0865 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -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) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7675 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6947 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5318 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8559 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8201 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3239 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.8627 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.4833 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.8825 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.0106 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6114 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1478 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.5967 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.0534 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.8005 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4605 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.4353 -DE/DX = 0.0 ! ! A19 A(4,5,6) 126.809 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.3116 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8792 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1976 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.8167 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9856 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.2184 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.9159 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.159 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.9753 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 114.5087 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -125.186 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -6.8092 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -64.5858 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 55.7194 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 174.0963 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 178.3588 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -59.3929 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 56.2035 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.7727 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.979 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.3826 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -60.1638 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 62.0845 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 177.6809 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 0.2586 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -179.854 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -121.8802 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 58.0073 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.7323 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -57.3803 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.9353 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.055 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.0524 -DE/DX = 0.0 ! ! 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