Entering Link 1 = C:\G03W\l1.exe PID= 3244. 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 17-Mar-2011 ****************************************** %chk=anti1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt 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 1 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 4 B4 3 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 6 D4 0 H 1 B7 2 A6 6 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 1 A8 2 D7 0 H 3 B10 1 A9 2 D8 0 H 4 B11 3 A10 1 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 2 A13 1 D12 0 H 6 B15 2 A14 1 D13 0 Variables: B1 1.51 B2 1.53602 B3 1.50916 B4 1.34041 B5 1.34075 B6 1.11658 B7 1.1165 B8 1.10496 B9 1.11593 B10 1.11601 B11 1.10306 B12 1.10104 B13 1.1006 B14 1.0983 B15 1.10114 A1 116.02286 A2 112.43955 A3 122.91772 A4 126.24525 A5 107.34614 A6 107.38263 A7 115.89364 A8 109.79866 A9 109.91161 A10 118.14602 A11 121.20913 A12 121.02127 A13 122.54993 A14 120.60908 D1 179.52706 D2 112.71 D3 65.61 D4 -172.36184 D5 -56.8649 D6 -114.52432 D7 -60.4064 D8 59.0993 D9 -67.06159 D10 -179.85389 D11 0.06689 D12 -0.01637 D13 179.96349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.51 estimate D2E/DX2 ! ! R2 R(1,3) 1.536 estimate D2E/DX2 ! ! R3 R(1,7) 1.1166 estimate D2E/DX2 ! ! R4 R(1,8) 1.1165 estimate D2E/DX2 ! ! R5 R(2,6) 1.3408 estimate D2E/DX2 ! ! R6 R(2,9) 1.105 estimate D2E/DX2 ! ! R7 R(3,4) 1.5092 estimate D2E/DX2 ! ! R8 R(3,10) 1.1159 estimate D2E/DX2 ! ! R9 R(3,11) 1.116 estimate D2E/DX2 ! ! R10 R(4,5) 1.3404 estimate D2E/DX2 ! ! R11 R(4,12) 1.1031 estimate D2E/DX2 ! ! R12 R(5,13) 1.101 estimate D2E/DX2 ! ! R13 R(5,14) 1.1006 estimate D2E/DX2 ! ! R14 R(6,15) 1.0983 estimate D2E/DX2 ! ! R15 R(6,16) 1.1011 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.0229 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.3461 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.3826 estimate D2E/DX2 ! ! A4 A(3,1,7) 108.9106 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.2317 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.6409 estimate D2E/DX2 ! ! A7 A(1,2,6) 126.2452 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.8936 estimate D2E/DX2 ! ! A9 A(6,2,9) 117.861 estimate D2E/DX2 ! ! A10 A(1,3,4) 112.4396 estimate D2E/DX2 ! ! A11 A(1,3,10) 109.7987 estimate D2E/DX2 ! ! A12 A(1,3,11) 109.9116 estimate D2E/DX2 ! ! A13 A(4,3,10) 107.8428 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.0666 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.6834 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.9177 estimate D2E/DX2 ! ! A17 A(3,4,12) 118.146 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.9359 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.2091 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.0213 estimate D2E/DX2 ! ! A21 A(13,5,14) 117.7695 estimate D2E/DX2 ! ! A22 A(2,6,15) 122.5499 estimate D2E/DX2 ! ! A23 A(2,6,16) 120.6091 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.841 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 65.61 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -114.5243 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -172.3618 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 7.5038 estimate D2E/DX2 ! ! D5 D(8,1,2,6) -56.8649 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 123.0008 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 179.5271 estimate D2E/DX2 ! ! D8 D(2,1,3,10) -60.4064 estimate D2E/DX2 ! ! D9 D(2,1,3,11) 59.0993 estimate D2E/DX2 ! ! D10 D(7,1,3,4) 58.3311 estimate D2E/DX2 ! ! D11 D(7,1,3,10) 178.3976 estimate D2E/DX2 ! ! D12 D(7,1,3,11) -62.0967 estimate D2E/DX2 ! ! D13 D(8,1,3,4) -58.9777 estimate D2E/DX2 ! ! D14 D(8,1,3,10) 61.0888 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -179.4055 estimate D2E/DX2 ! ! D16 D(1,2,6,15) -0.0164 estimate D2E/DX2 ! ! D17 D(1,2,6,16) 179.9635 estimate D2E/DX2 ! ! D18 D(9,2,6,15) -179.8797 estimate D2E/DX2 ! ! D19 D(9,2,6,16) 0.1002 estimate D2E/DX2 ! ! D20 D(1,3,4,5) 112.71 estimate D2E/DX2 ! ! D21 D(1,3,4,12) -67.0616 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -8.4825 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 171.746 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -125.8037 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 54.4247 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -179.8539 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.0669 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.084 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 179.8368 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509997 3 6 0 1.380295 0.000000 -0.673897 4 6 0 1.285994 -0.011514 -2.180064 5 6 0 1.670274 1.022236 -2.941899 6 6 0 0.446522 0.984808 2.302708 7 1 0 -0.565231 -0.903570 -0.332901 8 1 0 -0.572102 0.898889 -0.333555 9 1 0 -0.412600 -0.904351 1.992534 10 1 0 1.947450 0.913000 -0.373777 11 1 0 1.958261 -0.900359 -0.356412 12 1 0 0.878395 -0.912362 -2.669030 13 1 0 1.586752 0.984439 -4.039113 14 1 0 2.079157 1.938723 -2.490019 15 1 0 0.869593 1.917257 1.905449 16 1 0 0.401314 0.886565 3.398522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509997 0.000000 3 C 1.536018 2.583527 0.000000 4 C 2.531125 3.907745 1.509160 0.000000 5 C 3.534056 4.863555 2.504574 1.340411 0.000000 6 C 2.543952 1.340753 3.271385 4.668257 5.385618 7 H 1.116578 2.128896 2.172047 2.763116 3.938665 8 H 1.116495 2.129316 2.176164 2.773257 3.441936 9 H 2.226720 1.104958 3.337991 4.592707 5.691989 10 H 2.183080 2.859149 1.115933 2.134227 2.585346 11 H 2.184597 2.851126 1.116014 2.137217 3.234819 12 H 2.954268 4.366721 2.250525 1.103065 2.108127 13 H 4.449869 5.854872 3.512324 2.130361 1.101037 14 H 3.779118 4.907308 2.746881 2.128052 1.100604 15 H 2.839508 2.142067 3.254185 4.537066 4.993890 16 H 3.535110 2.124518 4.281237 5.719250 6.467581 6 7 8 9 10 6 C 0.000000 7 H 3.396476 0.000000 8 H 2.827518 1.802473 0.000000 9 H 2.098385 2.330439 2.947508 0.000000 10 H 3.069448 3.100832 2.519912 3.804212 0.000000 11 H 3.593067 2.523604 3.104925 3.337446 1.813475 12 H 5.338909 2.746203 3.292266 4.837036 3.121380 13 H 6.443510 4.683120 4.289421 6.629156 3.683734 14 H 5.152250 4.441236 3.572222 5.863890 2.355406 15 H 1.098301 3.876338 2.851087 3.100496 2.713886 16 H 1.101137 4.249977 3.856953 2.417982 4.076943 11 12 13 14 15 11 H 0.000000 12 H 2.552343 0.000000 13 H 4.153645 2.444739 0.000000 14 H 3.553489 3.098800 1.884891 0.000000 15 H 3.773616 5.378911 6.059891 4.558908 0.000000 16 H 4.440350 6.346568 7.532148 6.212657 1.873733 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 -0.546300 -0.636064 -0.409747 2 6 0 -1.996075 -0.401182 -0.058929 3 6 0 0.486054 -0.068203 0.575713 4 6 0 1.905648 -0.358340 0.153649 5 6 0 2.760374 0.598674 -0.234000 6 6 0 -2.617278 0.785924 -0.008885 7 1 0 -0.398451 -1.739696 -0.492720 8 1 0 -0.371851 -0.194401 -1.420224 9 1 0 -2.588545 -1.304258 0.174232 10 1 0 0.370361 1.039371 0.647840 11 1 0 0.328648 -0.510770 1.588059 12 1 0 2.247385 -1.407087 0.163446 13 1 0 3.789926 0.354820 -0.538693 14 1 0 2.454843 1.655717 -0.259348 15 1 0 -2.103327 1.731512 -0.227937 16 1 0 -3.683529 0.849933 0.258537 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6111391 1.5073899 1.4139994 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 212.2666094753 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) = -231.680862058 A.U. after 12 cycles Convg = 0.3575D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17996 -11.17975 -11.17668 -11.17562 -11.16792 Alpha occ. eigenvalues -- -11.16720 -1.09424 -1.04521 -0.96713 -0.86497 Alpha occ. eigenvalues -- -0.75178 -0.73710 -0.65103 -0.63523 -0.59475 Alpha occ. eigenvalues -- -0.57890 -0.54266 -0.52436 -0.50585 -0.47069 Alpha occ. eigenvalues -- -0.45683 -0.36613 -0.34922 Alpha virt. eigenvalues -- 0.17234 0.18761 0.26411 0.27800 0.29103 Alpha virt. eigenvalues -- 0.31743 0.32963 0.33609 0.36226 0.37357 Alpha virt. eigenvalues -- 0.37495 0.39839 0.45764 0.50993 0.52290 Alpha virt. eigenvalues -- 0.57025 0.59833 0.87077 0.90656 0.93218 Alpha virt. eigenvalues -- 0.95704 0.98188 0.99808 1.02280 1.04784 Alpha virt. eigenvalues -- 1.07851 1.09873 1.10685 1.10967 1.13557 Alpha virt. eigenvalues -- 1.17728 1.22933 1.24448 1.28110 1.30787 Alpha virt. eigenvalues -- 1.32984 1.35200 1.35672 1.36666 1.39278 Alpha virt. eigenvalues -- 1.40778 1.42526 1.61307 1.63258 1.71954 Alpha virt. eigenvalues -- 1.74776 1.84149 1.99153 2.13015 2.22159 Alpha virt. eigenvalues -- 2.51256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.474489 0.253520 0.228855 -0.084011 0.001125 -0.079432 2 C 0.253520 5.282206 -0.067535 0.004362 -0.000043 0.533712 3 C 0.228855 -0.067535 5.444186 0.259861 -0.082029 -0.000202 4 C -0.084011 0.004362 0.259861 5.301410 0.534884 -0.000010 5 C 0.001125 -0.000043 -0.082029 0.534884 5.206705 0.000000 6 C -0.079432 0.533712 -0.000202 -0.000010 0.000000 5.214512 7 H 0.388041 -0.046291 -0.046162 -0.000498 0.000184 0.002988 8 H 0.384922 -0.049159 -0.044028 0.000519 0.000965 -0.001685 9 H -0.038879 0.401221 0.001811 -0.000043 0.000000 -0.043314 10 H -0.042941 -0.001663 0.392520 -0.052942 0.001281 0.001715 11 H -0.047347 0.000320 0.384946 -0.049455 0.001180 0.000627 12 H 0.000117 -0.000044 -0.035564 0.394393 -0.039226 0.000000 13 H -0.000066 0.000000 0.002491 -0.049352 0.391944 0.000000 14 H 0.000077 -0.000002 -0.001566 -0.054005 0.396504 -0.000001 15 H -0.000947 -0.051399 0.000418 -0.000010 0.000000 0.394967 16 H 0.002133 -0.048553 -0.000009 0.000000 0.000000 0.393031 7 8 9 10 11 12 1 C 0.388041 0.384922 -0.038879 -0.042941 -0.047347 0.000117 2 C -0.046291 -0.049159 0.401221 -0.001663 0.000320 -0.000044 3 C -0.046162 -0.044028 0.001811 0.392520 0.384946 -0.035564 4 C -0.000498 0.000519 -0.000043 -0.052942 -0.049455 0.394393 5 C 0.000184 0.000965 0.000000 0.001281 0.001180 -0.039226 6 C 0.002988 -0.001685 -0.043314 0.001715 0.000627 0.000000 7 H 0.516469 -0.020910 -0.003187 0.002770 -0.001091 0.001247 8 H -0.020910 0.494805 0.001900 -0.000971 0.002893 0.000166 9 H -0.003187 0.001900 0.462307 0.000018 0.000084 0.000001 10 H 0.002770 -0.000971 0.000018 0.499215 -0.018986 0.002009 11 H -0.001091 0.002893 0.000084 -0.018986 0.509739 -0.000590 12 H 0.001247 0.000166 0.000001 0.002009 -0.000590 0.459012 13 H 0.000001 -0.000012 0.000000 0.000084 -0.000062 -0.001664 14 H 0.000003 0.000080 0.000000 0.002514 0.000064 0.002020 15 H 0.000012 0.000767 0.002051 0.000782 0.000014 0.000000 16 H -0.000051 -0.000023 -0.002198 -0.000013 -0.000005 0.000000 13 14 15 16 1 C -0.000066 0.000077 -0.000947 0.002133 2 C 0.000000 -0.000002 -0.051399 -0.048553 3 C 0.002491 -0.001566 0.000418 -0.000009 4 C -0.049352 -0.054005 -0.000010 0.000000 5 C 0.391944 0.396504 0.000000 0.000000 6 C 0.000000 -0.000001 0.394967 0.393031 7 H 0.000001 0.000003 0.000012 -0.000051 8 H -0.000012 0.000080 0.000767 -0.000023 9 H 0.000000 0.000000 0.002051 -0.002198 10 H 0.000084 0.002514 0.000782 -0.000013 11 H -0.000062 0.000064 0.000014 -0.000005 12 H -0.001664 0.002020 0.000000 0.000000 13 H 0.469253 -0.019629 0.000000 0.000000 14 H -0.019629 0.471997 0.000001 0.000000 15 H 0.000000 0.000001 0.472275 -0.020791 16 H 0.000000 0.000000 -0.020791 0.468391 Mulliken atomic charges: 1 1 C -0.439656 2 C -0.210651 3 C -0.437993 4 C -0.205104 5 C -0.413472 6 C -0.416908 7 H 0.206476 8 H 0.229772 9 H 0.218228 10 H 0.214610 11 H 0.217671 12 H 0.218123 13 H 0.207012 14 H 0.201942 15 H 0.201862 16 H 0.208089 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003408 2 C 0.007578 3 C -0.005713 4 C 0.013019 5 C -0.004518 6 C -0.006957 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): = 874.2218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0032 Y= -0.2600 Z= 0.0160 Tot= 0.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8384 YY= -36.2570 ZZ= -42.4144 XY= -0.1267 XZ= -1.4546 YZ= -0.8519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3315 YY= 2.9129 ZZ= -3.2445 XY= -0.1267 XZ= -1.4546 YZ= -0.8519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1520 YYY= 0.5853 ZZZ= 0.5302 XYY= -0.1224 XXY= -1.0965 XXZ= -0.7906 XZZ= 0.3893 YZZ= -0.9703 YYZ= -0.1157 XYZ= -0.5489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.1944 YYYY= -142.5506 ZZZZ= -86.6779 XXXY= -6.3123 XXXZ= -35.0595 YYYX= 0.6754 YYYZ= -1.7745 ZZZX= 0.0924 ZZZY= -2.1111 XXYY= -177.9070 XXZZ= -200.1429 YYZZ= -42.4426 XXYZ= -3.1671 YYXZ= -0.7695 ZZXY= 0.2285 N-N= 2.122666094753D+02 E-N=-9.622878720301D+02 KE= 2.307593237097D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031262779 0.001121180 -0.010505090 2 6 0.009226584 0.002819956 0.032560870 3 6 0.025522279 -0.000309756 0.007074623 4 6 0.001584660 0.013874120 -0.026222292 5 6 -0.005338634 -0.012151344 0.004724502 6 6 -0.005096438 -0.011216554 -0.006616553 7 1 0.009400129 0.018568271 0.002284657 8 1 0.010707218 -0.017586496 0.000806768 9 1 0.007910732 0.016071784 -0.008365337 10 1 -0.009597308 -0.019228499 -0.001819042 11 1 -0.009752757 0.017276764 -0.000940985 12 1 0.006198378 0.014137778 0.010616851 13 1 0.002326193 0.002622476 0.019579864 14 1 -0.006415795 -0.014877976 -0.009566451 15 1 -0.006752030 -0.014251900 0.005896621 16 1 0.001339566 0.003130196 -0.019509007 ------------------------------------------------------------------- Cartesian Forces: Max 0.032560870 RMS 0.012998617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031867945 RMS 0.009581067 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 --- 0.00289 0.00634 0.00645 0.01546 0.01548 Eigenvalues --- 0.02872 0.02872 0.02877 0.02877 0.03770 Eigenvalues --- 0.04157 0.05301 0.05355 0.09360 0.09896 Eigenvalues --- 0.12779 0.13160 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22017 0.22053 0.28875 0.31351 0.31435 Eigenvalues --- 0.31913 0.31922 0.31971 0.31980 0.33140 Eigenvalues --- 0.33345 0.33557 0.33568 0.33615 0.33871 Eigenvalues --- 0.57036 0.571131000.000001000.000001000.00000 Eigenvalues --- 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=-1.70757122D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05042942 RMS(Int)= 0.00097440 Iteration 2 RMS(Cart)= 0.00122307 RMS(Int)= 0.00026520 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85348 0.00397 0.00000 0.01200 0.01200 2.86548 R2 2.90265 0.00256 0.00000 0.00836 0.00836 2.91101 R3 2.11003 -0.02047 0.00000 -0.06087 -0.06087 2.04916 R4 2.10987 -0.01989 0.00000 -0.05913 -0.05913 2.05074 R5 2.53366 -0.03187 0.00000 -0.05425 -0.05425 2.47941 R6 2.08807 -0.01976 0.00000 -0.05671 -0.05671 2.03136 R7 2.85190 0.00094 0.00000 0.00284 0.00284 2.85474 R8 2.10881 -0.02110 0.00000 -0.06263 -0.06263 2.04618 R9 2.10896 -0.01926 0.00000 -0.05718 -0.05718 2.05178 R10 2.53301 -0.02990 0.00000 -0.05084 -0.05084 2.48217 R11 2.08449 -0.01854 0.00000 -0.05290 -0.05290 2.03159 R12 2.08066 -0.01978 0.00000 -0.05607 -0.05607 2.02459 R13 2.07984 -0.01870 0.00000 -0.05294 -0.05294 2.02690 R14 2.07549 -0.01683 0.00000 -0.04731 -0.04731 2.02817 R15 2.08085 -0.01975 0.00000 -0.05600 -0.05600 2.02484 A1 2.02498 -0.01325 0.00000 -0.05359 -0.05326 1.97172 A2 1.87354 0.00613 0.00000 0.03567 0.03521 1.90875 A3 1.87418 0.00774 0.00000 0.04725 0.04670 1.92088 A4 1.90085 0.00229 0.00000 0.00064 0.00110 1.90195 A5 1.90645 0.00072 0.00000 -0.00914 -0.00854 1.89791 A6 1.87869 -0.00308 0.00000 -0.01864 -0.01954 1.85915 A7 2.20340 -0.00544 0.00000 -0.02293 -0.02293 2.18046 A8 2.02273 0.00303 0.00000 0.01320 0.01320 2.03592 A9 2.05706 0.00241 0.00000 0.00973 0.00973 2.06679 A10 1.96244 -0.00499 0.00000 -0.01632 -0.01619 1.94625 A11 1.91635 0.00054 0.00000 -0.00231 -0.00227 1.91407 A12 1.91832 -0.00115 0.00000 -0.01827 -0.01820 1.90012 A13 1.88221 0.00369 0.00000 0.03095 0.03084 1.91306 A14 1.88612 0.00431 0.00000 0.03005 0.02986 1.91598 A15 1.89688 -0.00224 0.00000 -0.02341 -0.02402 1.87287 A16 2.14532 0.00642 0.00000 0.02709 0.02708 2.17240 A17 2.06204 -0.00598 0.00000 -0.02920 -0.02920 2.03283 A18 2.07582 -0.00044 0.00000 0.00210 0.00209 2.07791 A19 2.11550 0.00151 0.00000 0.00853 0.00852 2.12402 A20 2.11222 0.00138 0.00000 0.00781 0.00780 2.12002 A21 2.05547 -0.00289 0.00000 -0.01633 -0.01634 2.03913 A22 2.13890 -0.00131 0.00000 -0.00737 -0.00738 2.13152 A23 2.10503 0.00218 0.00000 0.01233 0.01233 2.11735 A24 2.03926 -0.00088 0.00000 -0.00496 -0.00497 2.03429 D1 1.14511 0.00007 0.00000 0.01391 0.01381 1.15892 D2 -1.99883 0.00009 0.00000 0.01451 0.01440 -1.98442 D3 -3.00828 -0.00115 0.00000 0.00614 0.00550 -3.00278 D4 0.13097 -0.00113 0.00000 0.00674 0.00610 0.13706 D5 -0.99248 0.00215 0.00000 0.02562 0.02637 -0.96611 D6 2.14677 0.00217 0.00000 0.02622 0.02697 2.17374 D7 3.13334 -0.00045 0.00000 -0.00929 -0.00932 3.12402 D8 -1.05429 0.00132 0.00000 0.01757 0.01744 -1.03685 D9 1.03148 -0.00182 0.00000 -0.02396 -0.02400 1.00747 D10 1.01807 -0.00106 0.00000 -0.01930 -0.01937 0.99870 D11 3.11363 0.00072 0.00000 0.00756 0.00739 3.12101 D12 -1.08379 -0.00242 0.00000 -0.03397 -0.03406 -1.11785 D13 -1.02936 0.00093 0.00000 0.00789 0.00810 -1.02125 D14 1.06620 0.00270 0.00000 0.03475 0.03486 1.10106 D15 -3.13122 -0.00043 0.00000 -0.00678 -0.00659 -3.13780 D16 -0.00029 0.00024 0.00000 0.00527 0.00527 0.00499 D17 3.14096 -0.00007 0.00000 -0.00133 -0.00133 3.13962 D18 -3.13949 0.00022 0.00000 0.00466 0.00466 -3.13483 D19 0.00175 -0.00008 0.00000 -0.00194 -0.00194 -0.00019 D20 1.96716 0.00064 0.00000 0.01078 0.01084 1.97800 D21 -1.17045 0.00081 0.00000 0.01616 0.01619 -1.15426 D22 -0.14805 0.00059 0.00000 0.00292 0.00315 -0.14490 D23 2.99753 0.00076 0.00000 0.00830 0.00849 3.00602 D24 -2.19569 -0.00102 0.00000 -0.00196 -0.00220 -2.19789 D25 0.94989 -0.00085 0.00000 0.00342 0.00315 0.95304 D26 -3.13904 0.00007 0.00000 0.00230 0.00232 -3.13672 D27 0.00117 0.00039 0.00000 0.00917 0.00920 0.01037 D28 -0.00147 -0.00011 0.00000 -0.00319 -0.00322 -0.00468 D29 3.13874 0.00020 0.00000 0.00369 0.00366 -3.14078 Item Value Threshold Converged? Maximum Force 0.031868 0.000450 NO RMS Force 0.009581 0.000300 NO Maximum Displacement 0.132321 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-9.028634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030614 0.006921 -0.009527 2 6 0 0.011542 -0.015773 1.506064 3 6 0 1.370411 0.018130 -0.649810 4 6 0 1.290095 0.015979 -2.158335 5 6 0 1.670427 1.012828 -2.924460 6 6 0 0.461759 0.959250 2.259787 7 1 0 -0.574732 -0.860222 -0.367087 8 1 0 -0.578230 0.878340 -0.353634 9 1 0 -0.360056 -0.903222 1.985507 10 1 0 1.916585 0.891538 -0.316215 11 1 0 1.918832 -0.855104 -0.309860 12 1 0 0.883254 -0.867996 -2.615332 13 1 0 1.589361 0.965290 -3.991697 14 1 0 2.082113 1.912262 -2.509754 15 1 0 0.840463 1.873541 1.844396 16 1 0 0.462864 0.882002 3.328500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516347 0.000000 3 C 1.540441 2.548620 0.000000 4 C 2.522247 3.881176 1.510663 0.000000 5 C 3.521680 4.841432 2.500694 1.313510 0.000000 6 C 2.509811 1.312046 3.190158 4.593006 5.323549 7 H 1.084366 2.136704 2.152909 2.730180 3.884484 8 H 1.085203 2.146100 2.150554 2.737015 3.418142 9 H 2.217443 1.074949 3.284555 4.554049 5.648176 10 H 2.160599 2.788028 1.082790 2.133658 2.622642 11 H 2.152586 2.764021 1.085757 2.137979 3.222889 12 H 2.896697 4.297914 2.210388 1.075072 2.062208 13 H 4.404597 5.803221 3.480411 2.086137 1.071367 14 H 3.787489 4.912370 2.748390 2.084868 1.072589 15 H 2.771295 2.090715 3.153483 4.435601 4.916468 16 H 3.485931 2.081097 4.170955 5.616019 6.369838 6 7 8 9 10 6 C 0.000000 7 H 3.359354 0.000000 8 H 2.813911 1.738618 0.000000 9 H 2.054121 2.362760 2.948414 0.000000 10 H 2.959204 3.045967 2.495130 3.701646 0.000000 11 H 3.466703 2.494226 3.040076 3.234866 1.746655 12 H 5.223339 2.679625 3.209502 4.766002 3.074032 13 H 6.352368 4.599304 4.235743 6.558852 3.690757 14 H 5.126627 4.397331 3.577048 5.839393 2.425054 15 H 1.073264 3.790368 2.799009 3.028460 2.605879 16 H 1.071502 4.215366 3.826487 2.380725 3.923945 11 12 13 14 15 11 H 0.000000 12 H 2.527407 0.000000 13 H 4.120475 2.398731 0.000000 14 H 3.538998 3.029562 1.826394 0.000000 15 H 3.639945 5.235172 5.953634 4.527893 0.000000 16 H 4.286612 6.210343 7.406836 6.145618 1.824362 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 -0.547358 -0.656631 -0.420910 2 6 0 -1.990878 -0.397433 -0.035716 3 6 0 0.459045 -0.038166 0.567833 4 6 0 1.884543 -0.336629 0.166614 5 6 0 2.749265 0.567771 -0.232917 6 6 0 -2.565993 0.781818 -0.027047 7 1 0 -0.376260 -1.726024 -0.475440 8 1 0 -0.349960 -0.261578 -1.412188 9 1 0 -2.575451 -1.253799 0.247881 10 1 0 0.311669 1.033497 0.615299 11 1 0 0.265820 -0.435038 1.559813 12 1 0 2.189065 -1.366739 0.210425 13 1 0 3.749924 0.305452 -0.511660 14 1 0 2.487048 1.606214 -0.290576 15 1 0 -2.040295 1.675275 -0.305023 16 1 0 -3.593300 0.898361 0.254330 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8761899 1.5395436 1.4464711 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 214.9474978649 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) = -231.689303460 A.U. after 11 cycles Convg = 0.7698D-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 -0.006909298 0.001048529 0.000042236 2 6 -0.001704965 -0.004909555 -0.000988689 3 6 0.005090988 -0.001580164 -0.002485231 4 6 0.000101565 -0.001600041 0.001617760 5 6 0.000602788 0.001352253 -0.000308944 6 6 0.001038737 0.003931375 0.001403738 7 1 0.000239427 -0.000449759 -0.000054157 8 1 0.000849749 0.000602856 0.000540698 9 1 0.000083461 -0.001561285 -0.001088440 10 1 -0.000285630 0.000572209 0.000586317 11 1 -0.000017639 -0.000275418 0.000054208 12 1 -0.001021989 -0.001902277 0.001166121 13 1 -0.000065975 0.000867771 -0.001498737 14 1 0.000877690 0.001722029 -0.000470729 15 1 0.000260189 0.001492947 0.000035969 16 1 0.000860902 0.000688528 0.001447879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006909298 RMS 0.001837651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006942593 RMS 0.001466135 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= 9.35D-01 RLast= 2.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00289 0.00632 0.00645 0.01546 0.01563 Eigenvalues --- 0.02871 0.02873 0.02876 0.02878 0.04020 Eigenvalues --- 0.04196 0.05412 0.05478 0.09157 0.09411 Eigenvalues --- 0.12717 0.12890 0.15719 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.21448 0.21946 Eigenvalues --- 0.21988 0.22025 0.28373 0.31312 0.31431 Eigenvalues --- 0.31912 0.31929 0.31973 0.32140 0.33167 Eigenvalues --- 0.33398 0.33562 0.33596 0.33815 0.35661 Eigenvalues --- 0.57060 0.618031000.000001000.000001000.00000 Eigenvalues --- 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=-7.09826710D-04. Quartic linear search produced a step of -0.03335. Iteration 1 RMS(Cart)= 0.03882025 RMS(Int)= 0.00101784 Iteration 2 RMS(Cart)= 0.00135809 RMS(Int)= 0.00002604 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86548 0.00083 -0.00040 0.00337 0.00297 2.86845 R2 2.91101 0.00535 -0.00028 0.01845 0.01817 2.92918 R3 2.04916 0.00026 0.00203 -0.00338 -0.00135 2.04780 R4 2.05074 -0.00012 0.00197 -0.00439 -0.00242 2.04832 R5 2.47941 0.00694 0.00181 0.00814 0.00995 2.48936 R6 2.03136 0.00077 0.00189 -0.00161 0.00028 2.03164 R7 2.85474 -0.00053 -0.00009 -0.00144 -0.00153 2.85321 R8 2.04618 0.00050 0.00209 -0.00278 -0.00069 2.04549 R9 2.05178 0.00023 0.00191 -0.00321 -0.00131 2.05048 R10 2.48217 0.00473 0.00170 0.00461 0.00631 2.48848 R11 2.03159 0.00146 0.00176 0.00060 0.00237 2.03396 R12 2.02459 0.00146 0.00187 0.00037 0.00224 2.02683 R13 2.02690 0.00160 0.00177 0.00098 0.00275 2.02965 R14 2.02817 0.00135 0.00158 0.00062 0.00220 2.03037 R15 2.02484 0.00140 0.00187 0.00020 0.00206 2.02691 A1 1.97172 -0.00183 0.00178 -0.01411 -0.01237 1.95935 A2 1.90875 0.00071 -0.00117 0.00354 0.00230 1.91105 A3 1.92088 0.00036 -0.00156 0.00493 0.00339 1.92427 A4 1.90195 -0.00008 -0.00004 -0.00447 -0.00455 1.89740 A5 1.89791 0.00072 0.00028 0.00349 0.00377 1.90168 A6 1.85915 0.00025 0.00065 0.00780 0.00848 1.86763 A7 2.18046 -0.00183 0.00076 -0.00963 -0.00888 2.17159 A8 2.03592 -0.00069 -0.00044 -0.00468 -0.00514 2.03078 A9 2.06679 0.00252 -0.00032 0.01433 0.01398 2.08078 A10 1.94625 -0.00037 0.00054 -0.00322 -0.00269 1.94357 A11 1.91407 -0.00041 0.00008 -0.00363 -0.00356 1.91052 A12 1.90012 0.00006 0.00061 -0.00294 -0.00234 1.89778 A13 1.91306 0.00062 -0.00103 0.00808 0.00705 1.92011 A14 1.91598 0.00000 -0.00100 0.00140 0.00040 1.91637 A15 1.87287 0.00012 0.00080 0.00037 0.00118 1.87405 A16 2.17240 0.00076 -0.00090 0.00520 0.00427 2.17667 A17 2.03283 -0.00237 0.00097 -0.01577 -0.01483 2.01801 A18 2.07791 0.00161 -0.00007 0.01045 0.01035 2.08826 A19 2.12402 0.00039 -0.00028 0.00298 0.00269 2.12671 A20 2.12002 0.00099 -0.00026 0.00654 0.00628 2.12630 A21 2.03913 -0.00138 0.00054 -0.00950 -0.00896 2.03017 A22 2.13152 0.00008 0.00025 -0.00005 0.00019 2.13171 A23 2.11735 0.00104 -0.00041 0.00717 0.00676 2.12411 A24 2.03429 -0.00112 0.00017 -0.00710 -0.00694 2.02736 D1 1.15892 0.00068 -0.00046 0.07425 0.07382 1.23274 D2 -1.98442 0.00087 -0.00048 0.08548 0.08498 -1.89944 D3 -3.00278 -0.00015 -0.00018 0.06158 0.06144 -2.94135 D4 0.13706 0.00004 -0.00020 0.07281 0.07260 0.20966 D5 -0.96611 0.00077 -0.00088 0.07595 0.07508 -0.89103 D6 2.17374 0.00096 -0.00090 0.08718 0.08624 2.25998 D7 3.12402 -0.00026 0.00031 -0.02356 -0.02323 3.10079 D8 -1.03685 0.00000 -0.00058 -0.01798 -0.01853 -1.05538 D9 1.00747 -0.00006 0.00080 -0.02128 -0.02046 0.98701 D10 0.99870 0.00013 0.00065 -0.01549 -0.01486 0.98384 D11 3.12101 0.00038 -0.00025 -0.00990 -0.01016 3.11085 D12 -1.11785 0.00033 0.00114 -0.01321 -0.01209 -1.12994 D13 -1.02125 -0.00052 -0.00027 -0.02424 -0.02452 -1.04577 D14 1.10106 -0.00026 -0.00116 -0.01866 -0.01982 1.08124 D15 -3.13780 -0.00032 0.00022 -0.02196 -0.02175 3.12364 D16 0.00499 0.00039 -0.00018 0.01611 0.01597 0.02096 D17 3.13962 0.00050 0.00004 0.01897 0.01905 -3.12451 D18 -3.13483 0.00021 -0.00016 0.00472 0.00453 -3.13030 D19 -0.00019 0.00032 0.00006 0.00758 0.00761 0.00741 D20 1.97800 -0.00009 -0.00036 0.00640 0.00608 1.98408 D21 -1.15426 0.00014 -0.00054 0.02145 0.02087 -1.13339 D22 -0.14490 0.00025 -0.00010 0.00761 0.00754 -0.13736 D23 3.00602 0.00048 -0.00028 0.02266 0.02233 3.02836 D24 -2.19789 -0.00026 0.00007 0.00154 0.00166 -2.19623 D25 0.95304 -0.00003 -0.00010 0.01659 0.01645 0.96949 D26 -3.13672 0.00041 -0.00008 0.01690 0.01688 -3.11984 D27 0.01037 0.00026 -0.00031 0.01273 0.01248 0.02285 D28 -0.00468 0.00015 0.00011 0.00135 0.00140 -0.00328 D29 -3.14078 0.00000 -0.00012 -0.00281 -0.00299 3.13941 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.177460 0.001800 NO RMS Displacement 0.039044 0.001200 NO Predicted change in Energy=-3.723875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035232 0.024503 -0.007841 2 6 0 0.025568 -0.028309 1.507942 3 6 0 1.374315 0.017935 -0.652674 4 6 0 1.289370 0.013553 -2.160129 5 6 0 1.684441 1.001204 -2.936370 6 6 0 0.436143 0.963329 2.271741 7 1 0 -0.590634 -0.829430 -0.377473 8 1 0 -0.566333 0.912289 -0.331347 9 1 0 -0.284360 -0.950141 1.966204 10 1 0 1.929285 0.883908 -0.315413 11 1 0 1.909255 -0.862537 -0.312120 12 1 0 0.849897 -0.865494 -2.599007 13 1 0 1.584510 0.957254 -4.003353 14 1 0 2.125467 1.894844 -2.535783 15 1 0 0.746555 1.907837 1.864379 16 1 0 0.475828 0.873018 3.339788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517921 0.000000 3 C 1.550056 2.547453 0.000000 4 C 2.527258 3.879908 1.509853 0.000000 5 C 3.533766 4.854242 2.505647 1.316847 0.000000 6 C 2.509996 1.317310 3.213431 4.612108 5.355754 7 H 1.083652 2.139226 2.157496 2.724500 3.882672 8 H 1.083923 2.148966 2.160841 2.756048 3.443840 9 H 2.215592 1.075097 3.247598 4.520172 5.631976 10 H 2.166219 2.789426 1.082426 2.137752 2.634980 11 H 2.158808 2.748970 1.085066 2.137037 3.226571 12 H 2.879182 4.271701 2.200835 1.076325 2.072400 13 H 4.411089 5.811713 3.486195 2.091688 1.072554 14 H 3.815402 4.945686 2.762811 2.092709 1.074043 15 H 2.768275 2.096552 3.209574 4.481029 4.974817 16 H 3.491100 2.090642 4.180693 5.625799 6.392757 6 7 8 9 10 6 C 0.000000 7 H 3.359552 0.000000 8 H 2.789916 1.742500 0.000000 9 H 2.067328 2.366685 2.971009 0.000000 10 H 2.988168 3.047847 2.495830 3.670114 0.000000 11 H 3.490012 2.500962 3.046131 3.163918 1.746563 12 H 5.219193 2.647952 3.210686 4.704770 3.072505 13 H 6.379310 4.590262 4.255793 6.539606 3.704747 14 H 5.180137 4.411030 3.615348 5.845434 2.447555 15 H 1.074427 3.782408 2.745179 3.039933 2.683053 16 H 1.072593 4.225364 3.816396 2.405936 3.933593 11 12 13 14 15 11 H 0.000000 12 H 2.520338 0.000000 13 H 4.128233 2.415421 0.000000 14 H 3.548885 3.041471 1.823588 0.000000 15 H 3.709985 5.255841 6.003004 4.611182 0.000000 16 H 4.289906 6.199326 7.426843 6.187712 1.822354 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 -0.550525 -0.637581 -0.442059 2 6 0 -1.988945 -0.401147 -0.018822 3 6 0 0.464045 -0.044210 0.568502 4 6 0 1.886470 -0.339949 0.157526 5 6 0 2.763351 0.568563 -0.216337 6 6 0 -2.585272 0.773396 -0.030930 7 1 0 -0.370142 -1.702389 -0.531207 8 1 0 -0.370372 -0.202671 -1.418423 9 1 0 -2.535402 -1.263735 0.317573 10 1 0 0.314859 1.025255 0.643572 11 1 0 0.268770 -0.468161 1.548043 12 1 0 2.165327 -1.379518 0.160743 13 1 0 3.758094 0.304600 -0.518299 14 1 0 2.521982 1.614972 -0.234701 15 1 0 -2.087033 1.663918 -0.367269 16 1 0 -3.600829 0.893294 0.292681 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9232171 1.5272833 1.4383219 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 214.5003372308 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) = -231.689841509 A.U. after 11 cycles Convg = 0.2460D-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 -0.001862193 0.000559722 0.000496780 2 6 0.000715011 0.000848711 0.000500903 3 6 0.001685070 -0.000723829 -0.001111965 4 6 -0.000214333 0.001268441 0.000045981 5 6 -0.000468127 -0.001077135 0.000883989 6 6 -0.001141299 -0.000855887 -0.000942152 7 1 -0.000526762 -0.000399809 -0.000194683 8 1 0.000851128 0.000841567 -0.000055665 9 1 0.000906797 -0.000755949 0.000077304 10 1 -0.000198716 0.000755471 0.000502974 11 1 0.000059718 -0.000696361 0.000285375 12 1 -0.000136837 -0.000435265 -0.000220399 13 1 0.000124303 -0.000075460 -0.000657237 14 1 0.000190241 0.000349045 0.000216938 15 1 -0.000023186 0.000395747 -0.000419398 16 1 0.000039185 0.000000991 0.000591255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862193 RMS 0.000695127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001142996 RMS 0.000427307 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.44D+00 RLast= 2.05D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00215 0.00303 0.00648 0.01556 0.01632 Eigenvalues --- 0.02859 0.02873 0.02877 0.02970 0.04120 Eigenvalues --- 0.04226 0.05358 0.05483 0.08932 0.09242 Eigenvalues --- 0.12670 0.12821 0.15888 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.17531 0.20966 0.21946 Eigenvalues --- 0.22022 0.22064 0.29237 0.31422 0.31442 Eigenvalues --- 0.31909 0.31936 0.31982 0.32641 0.33203 Eigenvalues --- 0.33398 0.33562 0.33628 0.33814 0.35116 Eigenvalues --- 0.57071 0.774661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.58722084D-04. Quartic linear search produced a step of 0.93565. Iteration 1 RMS(Cart)= 0.09624025 RMS(Int)= 0.01609026 Iteration 2 RMS(Cart)= 0.02496999 RMS(Int)= 0.00036179 Iteration 3 RMS(Cart)= 0.00048066 RMS(Int)= 0.00007902 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86845 -0.00016 0.00278 0.00039 0.00317 2.87162 R2 2.92918 0.00097 0.01700 0.01085 0.02785 2.95703 R3 2.04780 0.00065 -0.00126 0.00052 -0.00074 2.04706 R4 2.04832 0.00029 -0.00226 -0.00167 -0.00394 2.04438 R5 2.48936 -0.00114 0.00931 -0.00346 0.00584 2.49520 R6 2.03164 0.00042 0.00026 -0.00025 0.00001 2.03165 R7 2.85321 -0.00024 -0.00143 -0.00160 -0.00304 2.85017 R8 2.04549 0.00066 -0.00064 0.00064 0.00000 2.04549 R9 2.05048 0.00068 -0.00122 0.00087 -0.00035 2.05013 R10 2.48848 -0.00091 0.00590 -0.00350 0.00240 2.49088 R11 2.03396 0.00050 0.00222 0.00086 0.00308 2.03704 R12 2.02683 0.00065 0.00210 0.00143 0.00353 2.03036 R13 2.02965 0.00045 0.00257 0.00066 0.00323 2.03288 R14 2.03037 0.00050 0.00206 0.00103 0.00308 2.03346 R15 2.02691 0.00059 0.00193 0.00110 0.00303 2.02994 A1 1.95935 -0.00093 -0.01157 -0.01520 -0.02690 1.93244 A2 1.91105 0.00036 0.00216 0.00504 0.00682 1.91788 A3 1.92427 0.00035 0.00317 0.00584 0.00891 1.93318 A4 1.89740 0.00003 -0.00425 -0.00344 -0.00779 1.88962 A5 1.90168 0.00007 0.00352 -0.00131 0.00227 1.90394 A6 1.86763 0.00016 0.00793 0.01015 0.01799 1.88562 A7 2.17159 -0.00069 -0.00831 -0.00881 -0.01718 2.15441 A8 2.03078 0.00029 -0.00481 0.00151 -0.00336 2.02743 A9 2.08078 0.00040 0.01308 0.00724 0.02025 2.10103 A10 1.94357 -0.00026 -0.00251 -0.00476 -0.00726 1.93630 A11 1.91052 -0.00039 -0.00333 -0.00863 -0.01192 1.89859 A12 1.89778 -0.00007 -0.00219 -0.00424 -0.00644 1.89134 A13 1.92011 0.00040 0.00660 0.00876 0.01529 1.93540 A14 1.91637 0.00015 0.00037 0.00408 0.00437 1.92075 A15 1.87405 0.00019 0.00110 0.00496 0.00593 1.87997 A16 2.17667 0.00005 0.00399 0.00278 0.00674 2.18341 A17 2.01801 -0.00001 -0.01387 -0.00496 -0.01886 1.99914 A18 2.08826 -0.00004 0.00968 0.00245 0.01210 2.10037 A19 2.12671 0.00008 0.00252 0.00194 0.00446 2.13117 A20 2.12630 -0.00010 0.00588 0.00086 0.00673 2.13303 A21 2.03017 0.00001 -0.00838 -0.00281 -0.01120 2.01897 A22 2.13171 -0.00039 0.00018 -0.00455 -0.00437 2.12734 A23 2.12411 0.00025 0.00632 0.00496 0.01127 2.13538 A24 2.02736 0.00014 -0.00649 -0.00042 -0.00692 2.02044 D1 1.23274 0.00065 0.06907 0.17314 0.24228 1.47502 D2 -1.89944 0.00070 0.07951 0.18045 0.25989 -1.63955 D3 -2.94135 0.00034 0.05748 0.16227 0.21975 -2.72160 D4 0.20966 0.00038 0.06793 0.16958 0.23736 0.44702 D5 -0.89103 0.00095 0.07025 0.18111 0.25151 -0.63952 D6 2.25998 0.00100 0.08069 0.18842 0.26912 2.52910 D7 3.10079 -0.00004 -0.02173 -0.00656 -0.02822 3.07257 D8 -1.05538 0.00002 -0.01734 -0.00453 -0.02180 -1.07718 D9 0.98701 -0.00001 -0.01914 -0.00584 -0.02491 0.96210 D10 0.98384 0.00008 -0.01390 -0.00074 -0.01475 0.96910 D11 3.11085 0.00015 -0.00951 0.00129 -0.00832 3.10253 D12 -1.12994 0.00011 -0.01131 -0.00002 -0.01144 -1.14137 D13 -1.04577 -0.00016 -0.02294 -0.01021 -0.03311 -1.07888 D14 1.08124 -0.00010 -0.01855 -0.00818 -0.02669 1.05455 D15 3.12364 -0.00013 -0.02035 -0.00948 -0.02980 3.09383 D16 0.02096 0.00013 0.01494 0.01290 0.02795 0.04890 D17 -3.12451 0.00002 0.01782 0.00654 0.02447 -3.10004 D18 -3.13030 0.00009 0.00424 0.00536 0.00950 -3.12081 D19 0.00741 -0.00003 0.00712 -0.00100 0.00602 0.01343 D20 1.98408 0.00003 0.00569 0.01631 0.02202 2.00610 D21 -1.13339 -0.00012 0.01953 0.00332 0.02279 -1.11060 D22 -0.13736 0.00043 0.00706 0.02443 0.03160 -0.10576 D23 3.02836 0.00028 0.02090 0.01144 0.03237 3.06072 D24 -2.19623 -0.00013 0.00155 0.01063 0.01217 -2.18406 D25 0.96949 -0.00028 0.01539 -0.00236 0.01294 0.98242 D26 -3.11984 -0.00024 0.01579 -0.01441 0.00144 -3.11841 D27 0.02285 -0.00007 0.01168 -0.00463 0.00711 0.02995 D28 -0.00328 -0.00008 0.00131 -0.00102 0.00023 -0.00305 D29 3.13941 0.00009 -0.00280 0.00876 0.00590 -3.13787 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.568961 0.001800 NO RMS Displacement 0.118226 0.001200 NO Predicted change in Energy=-6.919525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026218 0.069674 0.003381 2 6 0 0.092861 -0.046360 1.513855 3 6 0 1.384090 -0.004515 -0.670492 4 6 0 1.264797 0.013300 -2.173907 5 6 0 1.712270 0.973393 -2.958399 6 6 0 0.348363 0.979803 2.304533 7 1 0 -0.629918 -0.742952 -0.382153 8 1 0 -0.502013 1.001011 -0.273402 9 1 0 -0.018187 -1.034083 1.923639 10 1 0 1.981606 0.827567 -0.320832 11 1 0 1.869961 -0.918888 -0.346733 12 1 0 0.746700 -0.834482 -2.592026 13 1 0 1.582547 0.946649 -4.024625 14 1 0 2.235910 1.830830 -2.573890 15 1 0 0.445474 1.981179 1.922801 16 1 0 0.465831 0.871638 3.366794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519597 0.000000 3 C 1.564793 2.537793 0.000000 4 C 2.531892 3.869959 1.508245 0.000000 5 C 3.551223 4.864508 2.509686 1.318119 0.000000 6 C 2.502788 1.320403 3.300362 4.672302 5.436795 7 H 1.083259 2.145343 2.164407 2.715187 3.881845 8 H 1.081841 2.155261 2.173971 2.776528 3.480377 9 H 2.214889 1.075104 3.123444 4.419608 5.555063 10 H 2.170454 2.774380 1.082426 2.147261 2.655290 11 H 2.166870 2.716832 1.084882 2.138636 3.228992 12 H 2.855002 4.231655 2.188014 1.077953 2.082058 13 H 4.425160 5.820652 3.492034 2.096965 1.074421 14 H 3.855025 4.982586 2.777951 2.099157 1.075753 15 H 2.749640 2.098211 3.398404 4.618101 5.142618 16 H 3.492536 2.101240 4.232082 5.663431 6.447638 6 7 8 9 10 6 C 0.000000 7 H 3.338144 0.000000 8 H 2.714653 1.752026 0.000000 9 H 2.082108 2.403258 3.033592 0.000000 10 H 3.095674 3.048007 2.490120 3.535896 0.000000 11 H 3.598541 2.506312 3.052483 2.955158 1.750211 12 H 5.237041 2.605186 3.210038 4.584335 3.073389 13 H 6.448453 4.584468 4.291855 6.470509 3.727131 14 H 5.299632 4.431820 3.671112 5.789339 2.479411 15 H 1.076060 3.726952 2.584912 3.050703 2.953712 16 H 1.074196 4.226366 3.768884 2.439004 3.987242 11 12 13 14 15 11 H 0.000000 12 H 2.512007 0.000000 13 H 4.133972 2.433805 0.000000 14 H 3.557400 3.053189 1.820244 0.000000 15 H 3.948460 5.329386 6.142887 4.842365 0.000000 16 H 4.355209 6.204617 7.475677 6.272556 1.821157 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 -0.557396 -0.560604 -0.495590 2 6 0 -1.973837 -0.396475 0.029705 3 6 0 0.486933 -0.100417 0.575008 4 6 0 1.895271 -0.350690 0.096726 5 6 0 2.786676 0.586092 -0.158758 6 6 0 -2.646564 0.737922 -0.033899 7 1 0 -0.368973 -1.601687 -0.728170 8 1 0 -0.414499 0.015833 -1.399848 9 1 0 -2.411051 -1.262666 0.492744 10 1 0 0.331417 0.950090 0.784521 11 1 0 0.302054 -0.650706 1.491506 12 1 0 2.138710 -1.389829 -0.054641 13 1 0 3.772197 0.353809 -0.518165 14 1 0 2.577165 1.631458 -0.015374 15 1 0 -2.240019 1.614055 -0.508258 16 1 0 -3.633497 0.844669 0.376545 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1880537 1.4965808 1.4211896 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 213.8696338473 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) = -231.690795710 A.U. after 13 cycles Convg = 0.2598D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006154572 -0.002405135 0.001888840 2 6 0.000105838 0.006741817 -0.001181157 3 6 -0.004773645 0.001099689 0.001655907 4 6 0.000438312 0.000986748 -0.000163300 5 6 -0.000237932 -0.001237396 0.000069558 6 6 -0.001932006 -0.003420478 -0.001048597 7 1 -0.001826903 0.000100987 -0.000198095 8 1 0.000343082 0.001033612 -0.000246113 9 1 0.001825448 -0.000078538 0.000917937 10 1 0.000301923 0.000478684 -0.000249433 11 1 0.000472214 -0.000745956 -0.000122281 12 1 0.000623344 0.001362876 -0.001820970 13 1 -0.000293504 -0.000945088 0.000710080 14 1 -0.000808808 -0.001003498 0.001005156 15 1 0.000151089 -0.000986183 -0.000601903 16 1 -0.000543022 -0.000982142 -0.000615628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741817 RMS 0.001841932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005994640 RMS 0.001323328 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 3 4 Trust test= 1.38D+00 RLast= 6.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00064 0.00295 0.00649 0.01571 0.01656 Eigenvalues --- 0.02874 0.02875 0.02927 0.02967 0.04284 Eigenvalues --- 0.04343 0.05533 0.05615 0.08989 0.09280 Eigenvalues --- 0.12612 0.12635 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16081 0.18096 0.21799 0.22001 Eigenvalues --- 0.22039 0.23776 0.30363 0.31423 0.31907 Eigenvalues --- 0.31915 0.31972 0.32222 0.33093 0.33397 Eigenvalues --- 0.33560 0.33596 0.33808 0.33952 0.38308 Eigenvalues --- 0.57097 0.913371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.82293746D-04. Quartic linear search produced a step of 0.55218. Iteration 1 RMS(Cart)= 0.09445106 RMS(Int)= 0.03071605 Iteration 2 RMS(Cart)= 0.04843289 RMS(Int)= 0.00125536 Iteration 3 RMS(Cart)= 0.00168006 RMS(Int)= 0.00006642 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00006641 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87162 -0.00264 0.00175 -0.00677 -0.00502 2.86660 R2 2.95703 -0.00432 0.01538 0.00208 0.01745 2.97448 R3 2.04706 0.00101 -0.00041 0.00200 0.00159 2.04865 R4 2.04438 0.00080 -0.00217 0.00008 -0.00209 2.04229 R5 2.49520 -0.00599 0.00323 -0.00163 0.00160 2.49680 R6 2.03165 0.00023 0.00001 0.00090 0.00091 2.03256 R7 2.85017 0.00021 -0.00168 -0.00085 -0.00252 2.84765 R8 2.04549 0.00045 0.00000 0.00062 0.00062 2.04611 R9 2.05013 0.00080 -0.00019 0.00126 0.00107 2.05120 R10 2.49088 -0.00384 0.00133 -0.00114 0.00018 2.49107 R11 2.03704 -0.00067 0.00170 -0.00002 0.00168 2.03872 R12 2.03036 -0.00065 0.00195 -0.00011 0.00184 2.03220 R13 2.03288 -0.00083 0.00178 -0.00017 0.00161 2.03449 R14 2.03346 -0.00069 0.00170 -0.00024 0.00146 2.03492 R15 2.02994 -0.00057 0.00167 -0.00003 0.00165 2.03158 A1 1.93244 0.00120 -0.01486 -0.00552 -0.02050 1.91195 A2 1.91788 -0.00038 0.00377 0.00379 0.00730 1.92517 A3 1.93318 -0.00047 0.00492 -0.00241 0.00236 1.93554 A4 1.88962 0.00018 -0.00430 0.00202 -0.00231 1.88731 A5 1.90394 -0.00048 0.00125 -0.00078 0.00046 1.90440 A6 1.88562 -0.00006 0.00994 0.00320 0.01306 1.89868 A7 2.15441 0.00215 -0.00949 0.00194 -0.00765 2.14676 A8 2.02743 0.00002 -0.00185 -0.00349 -0.00544 2.02199 A9 2.10103 -0.00217 0.01118 0.00125 0.01232 2.11335 A10 1.93630 0.00101 -0.00401 0.00272 -0.00128 1.93502 A11 1.89859 -0.00015 -0.00658 -0.00393 -0.01050 1.88810 A12 1.89134 0.00000 -0.00355 0.00107 -0.00249 1.88885 A13 1.93540 -0.00061 0.00844 0.00062 0.00902 1.94442 A14 1.92075 -0.00046 0.00241 -0.00238 -0.00001 1.92073 A15 1.87997 0.00020 0.00327 0.00187 0.00504 1.88501 A16 2.18341 -0.00100 0.00372 -0.00066 0.00306 2.18646 A17 1.99914 0.00281 -0.01042 0.00357 -0.00685 1.99229 A18 2.10037 -0.00180 0.00668 -0.00306 0.00362 2.10399 A19 2.13117 -0.00046 0.00246 -0.00045 0.00200 2.13317 A20 2.13303 -0.00116 0.00372 -0.00169 0.00201 2.13504 A21 2.01897 0.00162 -0.00619 0.00221 -0.00399 2.01497 A22 2.12734 -0.00042 -0.00241 -0.00281 -0.00523 2.12211 A23 2.13538 -0.00091 0.00623 0.00061 0.00683 2.14221 A24 2.02044 0.00133 -0.00382 0.00224 -0.00158 2.01886 D1 1.47502 0.00049 0.13378 0.15402 0.28790 1.76292 D2 -1.63955 0.00054 0.14351 0.16710 0.31055 -1.32900 D3 -2.72160 0.00123 0.12134 0.15547 0.27681 -2.44479 D4 0.44702 0.00128 0.13106 0.16854 0.29945 0.74647 D5 -0.63952 0.00061 0.13888 0.16034 0.29935 -0.34017 D6 2.52910 0.00066 0.14860 0.17342 0.32200 2.85110 D7 3.07257 0.00030 -0.01558 0.00611 -0.00944 3.06313 D8 -1.07718 0.00008 -0.01204 0.00601 -0.00599 -1.08317 D9 0.96210 0.00024 -0.01376 0.00668 -0.00704 0.95506 D10 0.96910 -0.00008 -0.00814 0.00352 -0.00470 0.96439 D11 3.10253 -0.00029 -0.00460 0.00342 -0.00125 3.10128 D12 -1.14137 -0.00013 -0.00631 0.00409 -0.00230 -1.14367 D13 -1.07888 0.00017 -0.01828 -0.00100 -0.01925 -1.09813 D14 1.05455 -0.00005 -0.01474 -0.00110 -0.01580 1.03875 D15 3.09383 0.00011 -0.01646 -0.00043 -0.01684 3.07699 D16 0.04890 -0.00031 0.01543 0.00421 0.01975 0.06865 D17 -3.10004 -0.00026 0.01351 0.00991 0.02353 -3.07651 D18 -3.12081 -0.00032 0.00524 -0.00946 -0.00433 -3.12514 D19 0.01343 -0.00028 0.00332 -0.00376 -0.00054 0.01289 D20 2.00610 -0.00007 0.01216 -0.00185 0.01030 2.01640 D21 -1.11060 -0.00018 0.01258 0.00492 0.01748 -1.09312 D22 -0.10576 -0.00015 0.01745 0.00087 0.01838 -0.08738 D23 3.06072 -0.00026 0.01787 0.00764 0.02556 3.08628 D24 -2.18406 0.00028 0.00672 -0.00033 0.00636 -2.17769 D25 0.98242 0.00017 0.00714 0.00645 0.01354 0.99597 D26 -3.11841 -0.00021 0.00079 0.00912 0.00993 -3.10848 D27 0.02995 -0.00036 0.00392 -0.00248 0.00145 0.03141 D28 -0.00305 -0.00003 0.00013 0.00207 0.00218 -0.00087 D29 -3.13787 -0.00018 0.00326 -0.00953 -0.00629 3.13902 Item Value Threshold Converged? Maximum Force 0.005995 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.674056 0.001800 NO RMS Displacement 0.140717 0.001200 NO Predicted change in Energy=-9.312018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003319 0.125396 0.019397 2 6 0 0.180354 -0.037370 1.517154 3 6 0 1.395426 -0.039490 -0.696438 4 6 0 1.237751 0.007827 -2.194329 5 6 0 1.738683 0.937277 -2.983558 6 6 0 0.232700 0.986165 2.351023 7 1 0 -0.666109 -0.635677 -0.365195 8 1 0 -0.403264 1.098367 -0.217257 9 1 0 0.310399 -1.046065 1.867167 10 1 0 2.052037 0.745641 -0.343183 11 1 0 1.820391 -0.992315 -0.396899 12 1 0 0.634384 -0.789203 -2.600031 13 1 0 1.570447 0.939267 -4.045710 14 1 0 2.342302 1.746361 -2.609248 15 1 0 0.088779 1.997994 2.011819 16 1 0 0.416473 0.869588 3.403832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516941 0.000000 3 C 1.574030 2.525152 0.000000 4 C 2.537366 3.859434 1.506910 0.000000 5 C 3.562075 4.861557 2.510541 1.318216 0.000000 6 C 2.496001 1.321250 3.419199 4.756837 5.543296 7 H 1.084101 2.148885 2.171425 2.717446 3.887549 8 H 1.080735 2.153762 2.181656 2.791240 3.502329 9 H 2.209270 1.075587 2.960161 4.297257 5.431683 10 H 2.171040 2.752663 1.082755 2.152713 2.665801 11 H 2.173553 2.695411 1.085447 2.137874 3.228127 12 H 2.845371 4.209822 2.182869 1.078843 2.085019 13 H 4.432084 5.816497 3.493740 2.099019 1.075395 14 H 3.874035 4.988277 2.782927 2.101117 1.076606 15 H 2.735631 2.096613 3.632262 4.792973 5.366666 16 H 3.489831 2.106627 4.312423 5.723332 6.523157 6 7 8 9 10 6 C 0.000000 7 H 3.288779 0.000000 8 H 2.648227 1.760080 0.000000 9 H 2.090482 2.470916 3.074529 0.000000 10 H 3.259844 3.049072 2.483703 3.336040 0.000000 11 H 3.739816 2.512147 3.057428 2.721941 1.754148 12 H 5.275056 2.590240 3.212047 4.486291 3.075524 13 H 6.535286 4.585720 4.310209 6.363284 3.738734 14 H 5.443584 4.445269 3.698602 5.653722 2.494143 15 H 1.076834 3.627158 2.453613 3.055542 3.311919 16 H 1.075067 4.200401 3.719757 2.458112 4.090300 11 12 13 14 15 11 H 0.000000 12 H 2.510310 0.000000 13 H 4.136098 2.440044 0.000000 14 H 3.559104 3.057148 1.819501 0.000000 15 H 4.212168 5.416208 6.325339 5.147422 0.000000 16 H 4.459061 6.232611 7.538713 6.374534 1.821643 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 -0.564032 -0.442186 -0.542805 2 6 0 -1.948521 -0.379982 0.073987 3 6 0 0.520175 -0.191591 0.570418 4 6 0 1.910339 -0.354951 0.012265 5 6 0 2.809827 0.603939 -0.083375 6 6 0 -2.732633 0.679004 -0.023069 7 1 0 -0.386985 -1.421931 -0.971792 8 1 0 -0.453666 0.302416 -1.318289 9 1 0 -2.246624 -1.241252 0.645157 10 1 0 0.369485 0.803008 0.970949 11 1 0 0.354810 -0.904633 1.371928 12 1 0 2.126517 -1.347753 -0.350382 13 1 0 3.779448 0.439263 -0.518336 14 1 0 2.623799 1.604866 0.266793 15 1 0 -2.448858 1.539544 -0.604889 16 1 0 -3.688848 0.741073 0.464341 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6806428 1.4575012 1.4007273 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 213.3543469211 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) = -231.691589193 A.U. after 13 cycles Convg = 0.3039D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010989037 -0.006075682 0.001134729 2 6 -0.001396890 0.009785874 -0.001555465 3 6 -0.008000188 0.002680881 0.003679631 4 6 -0.000137918 0.000885492 -0.000346514 5 6 -0.000504560 -0.000308916 -0.000468687 6 6 -0.000784394 -0.004149983 -0.000741295 7 1 -0.002003955 0.000565569 -0.000007838 8 1 -0.000440774 0.000885909 -0.000420741 9 1 0.001124149 0.000575580 0.001298167 10 1 0.000818879 0.000008813 -0.001108286 11 1 0.000440729 -0.000411814 -0.000183874 12 1 0.001345772 0.001874231 -0.002257081 13 1 -0.000170100 -0.001471258 0.001387173 14 1 -0.001099238 -0.001672576 0.001168390 15 1 0.000857483 -0.001595934 -0.000343717 16 1 -0.001038034 -0.001576187 -0.001234591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010989037 RMS 0.002898155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007478939 RMS 0.001921086 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 4 5 Trust test= 8.52D-01 RLast= 7.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00291 0.00646 0.01606 0.01681 Eigenvalues --- 0.02873 0.02886 0.02909 0.03019 0.04308 Eigenvalues --- 0.04462 0.05565 0.05717 0.08816 0.09230 Eigenvalues --- 0.12485 0.12665 0.15930 0.15999 0.16000 Eigenvalues --- 0.16001 0.16091 0.17426 0.21887 0.22027 Eigenvalues --- 0.22060 0.23951 0.30635 0.31383 0.31765 Eigenvalues --- 0.31915 0.31974 0.32036 0.32263 0.33169 Eigenvalues --- 0.33399 0.33562 0.33608 0.33815 0.37816 Eigenvalues --- 0.57091 0.758451000.000001000.000001000.00000 Eigenvalues --- 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=-7.85219739D-04. Quartic linear search produced a step of 0.11470. Iteration 1 RMS(Cart)= 0.05252237 RMS(Int)= 0.00126722 Iteration 2 RMS(Cart)= 0.00199899 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00001977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86660 -0.00301 -0.00058 -0.00812 -0.00870 2.85790 R2 2.97448 -0.00748 0.00200 -0.01224 -0.01024 2.96424 R3 2.04865 0.00084 0.00018 0.00329 0.00347 2.05213 R4 2.04229 0.00106 -0.00024 0.00291 0.00267 2.04496 R5 2.49680 -0.00717 0.00018 -0.00436 -0.00418 2.49262 R6 2.03256 0.00002 0.00010 0.00168 0.00178 2.03435 R7 2.84765 0.00055 -0.00029 0.00044 0.00015 2.84780 R8 2.04611 0.00014 0.00007 0.00154 0.00161 2.04772 R9 2.05120 0.00048 0.00012 0.00207 0.00219 2.05339 R10 2.49107 -0.00436 0.00002 -0.00211 -0.00209 2.48898 R11 2.03872 -0.00129 0.00019 -0.00082 -0.00062 2.03809 R12 2.03220 -0.00135 0.00021 -0.00095 -0.00074 2.03146 R13 2.03449 -0.00147 0.00018 -0.00106 -0.00088 2.03361 R14 2.03492 -0.00151 0.00017 -0.00167 -0.00150 2.03342 R15 2.03158 -0.00122 0.00019 -0.00071 -0.00052 2.03106 A1 1.91195 0.00357 -0.00235 0.01102 0.00864 1.92059 A2 1.92517 -0.00118 0.00084 -0.00014 0.00062 1.92580 A3 1.93554 -0.00116 0.00027 -0.00713 -0.00687 1.92867 A4 1.88731 0.00002 -0.00027 0.00554 0.00525 1.89255 A5 1.90440 -0.00114 0.00005 -0.00379 -0.00372 1.90068 A6 1.89868 -0.00011 0.00150 -0.00533 -0.00384 1.89484 A7 2.14676 0.00478 -0.00088 0.01570 0.01478 2.16154 A8 2.02199 -0.00083 -0.00062 -0.00510 -0.00577 2.01622 A9 2.11335 -0.00392 0.00141 -0.00983 -0.00846 2.10489 A10 1.93502 0.00108 -0.00015 0.00382 0.00368 1.93870 A11 1.88810 0.00067 -0.00120 0.00414 0.00295 1.89104 A12 1.88885 -0.00008 -0.00029 0.00235 0.00207 1.89092 A13 1.94442 -0.00134 0.00103 -0.00788 -0.00686 1.93756 A14 1.92073 -0.00034 0.00000 -0.00235 -0.00237 1.91836 A15 1.88501 0.00004 0.00058 0.00020 0.00075 1.88577 A16 2.18646 -0.00141 0.00035 -0.00381 -0.00347 2.18299 A17 1.99229 0.00372 -0.00079 0.01208 0.01128 2.00357 A18 2.10399 -0.00229 0.00042 -0.00797 -0.00757 2.09642 A19 2.13317 -0.00073 0.00023 -0.00277 -0.00255 2.13062 A20 2.13504 -0.00145 0.00023 -0.00478 -0.00455 2.13049 A21 2.01497 0.00219 -0.00046 0.00756 0.00709 2.02207 A22 2.12211 0.00011 -0.00060 0.00066 0.00006 2.12217 A23 2.14221 -0.00173 0.00078 -0.00595 -0.00516 2.13705 A24 2.01886 0.00162 -0.00018 0.00528 0.00510 2.02395 D1 1.76292 0.00015 0.03302 0.07711 0.11014 1.87306 D2 -1.32900 -0.00022 0.03562 0.05992 0.09552 -1.23348 D3 -2.44479 0.00166 0.03175 0.09065 0.12241 -2.32237 D4 0.74647 0.00129 0.03435 0.07346 0.10779 0.85427 D5 -0.34017 -0.00002 0.03434 0.07919 0.11355 -0.22661 D6 2.85110 -0.00039 0.03693 0.06200 0.09893 2.95003 D7 3.06313 0.00050 -0.00108 0.01462 0.01356 3.07669 D8 -1.08317 -0.00004 -0.00069 0.00997 0.00930 -1.07387 D9 0.95506 0.00031 -0.00081 0.01368 0.01289 0.96796 D10 0.96439 -0.00018 -0.00054 0.00500 0.00444 0.96883 D11 3.10128 -0.00072 -0.00014 0.00035 0.00018 3.10146 D12 -1.14367 -0.00036 -0.00026 0.00406 0.00377 -1.13990 D13 -1.09813 0.00058 -0.00221 0.01034 0.00813 -1.08999 D14 1.03875 0.00004 -0.00181 0.00569 0.00388 1.04263 D15 3.07699 0.00040 -0.00193 0.00940 0.00747 3.08446 D16 0.06865 -0.00091 0.00227 -0.02460 -0.02232 0.04633 D17 -3.07651 -0.00106 0.00270 -0.02737 -0.02466 -3.10117 D18 -3.12514 -0.00041 -0.00050 -0.00635 -0.00687 -3.13201 D19 0.01289 -0.00057 -0.00006 -0.00912 -0.00921 0.00368 D20 2.01640 0.00018 0.00118 -0.00007 0.00113 2.01754 D21 -1.09312 -0.00012 0.00200 -0.01103 -0.00905 -1.10217 D22 -0.08738 -0.00050 0.00211 -0.00261 -0.00046 -0.08784 D23 3.08628 -0.00080 0.00293 -0.01356 -0.01064 3.07564 D24 -2.17769 0.00054 0.00073 0.00378 0.00452 -2.17317 D25 0.99597 0.00024 0.00155 -0.00718 -0.00566 0.99031 D26 -3.10848 -0.00064 0.00114 -0.01398 -0.01281 -3.12129 D27 0.03141 -0.00033 0.00017 -0.00685 -0.00665 0.02476 D28 -0.00087 -0.00021 0.00025 -0.00202 -0.00180 -0.00267 D29 3.13902 0.00010 -0.00072 0.00511 0.00436 -3.13981 Item Value Threshold Converged? Maximum Force 0.007479 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.210928 0.001800 NO RMS Displacement 0.052395 0.001200 NO Predicted change in Energy=-4.426288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030135 0.141309 0.027781 2 6 0 0.219467 -0.015854 1.519968 3 6 0 1.399368 -0.056344 -0.711592 4 6 0 1.221856 0.005737 -2.206801 5 6 0 1.739973 0.926790 -2.992931 6 6 0 0.186473 0.988393 2.374525 7 1 0 -0.670991 -0.600000 -0.343897 8 1 0 -0.354431 1.125930 -0.203902 9 1 0 0.421837 -1.017403 1.858881 10 1 0 2.085393 0.709563 -0.369600 11 1 0 1.805248 -1.023260 -0.426897 12 1 0 0.599590 -0.771658 -2.621084 13 1 0 1.566770 0.935046 -4.053856 14 1 0 2.366230 1.715402 -2.613491 15 1 0 -0.022839 1.994201 2.054530 16 1 0 0.359996 0.855911 3.426910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512338 0.000000 3 C 1.568610 2.524611 0.000000 4 C 2.536126 3.859281 1.506988 0.000000 5 C 3.558824 4.854562 2.507403 1.317112 0.000000 6 C 2.499839 1.319040 3.476594 4.798559 5.588088 7 H 1.085938 2.146656 2.171899 2.724004 3.893740 8 H 1.082149 2.145870 2.175162 2.784082 3.493546 9 H 2.202037 1.076530 2.913165 4.268092 5.390496 10 H 2.169080 2.752885 1.083606 2.148574 2.654875 11 H 2.171170 2.705522 1.086607 2.137110 3.223583 12 H 2.859069 4.226588 2.190315 1.078513 2.079295 13 H 4.432948 5.812654 3.490216 2.096233 1.075003 14 H 3.861531 4.969036 2.773288 2.097127 1.076142 15 H 2.746585 2.093989 3.725432 4.864381 5.451948 16 H 3.489059 2.101464 4.363450 5.762316 6.566865 6 7 8 9 10 6 C 0.000000 7 H 3.263135 0.000000 8 H 2.638139 1.760296 0.000000 9 H 2.084347 2.494139 3.074336 0.000000 10 H 3.348711 3.051764 2.480637 3.273524 0.000000 11 H 3.809874 2.513522 3.054988 2.671823 1.756257 12 H 5.312678 2.613316 3.217726 4.490220 3.077467 13 H 6.575116 4.596491 4.306924 6.331144 3.727406 14 H 5.491828 4.442617 3.681792 5.590259 2.475000 15 H 1.076039 3.591996 2.442205 3.050537 3.459964 16 H 1.074791 4.171522 3.710271 2.443736 4.172757 11 12 13 14 15 11 H 0.000000 12 H 2.516222 0.000000 13 H 4.128761 2.429220 0.000000 14 H 3.549108 3.050662 1.822840 0.000000 15 H 4.313288 5.467976 6.400082 5.251266 0.000000 16 H 4.524584 6.267744 7.577890 6.422627 1.823648 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 -0.563688 -0.389721 -0.545844 2 6 0 -1.938299 -0.364332 0.084210 3 6 0 0.537780 -0.239971 0.560899 4 6 0 1.919259 -0.352827 -0.030534 5 6 0 2.815037 0.612547 -0.050971 6 6 0 -2.772786 0.652461 -0.013923 7 1 0 -0.403576 -1.330175 -1.064663 8 1 0 -0.457855 0.418696 -1.257397 9 1 0 -2.198905 -1.233181 0.663954 10 1 0 0.401640 0.717157 1.050361 11 1 0 0.387142 -1.021044 1.301135 12 1 0 2.142983 -1.308211 -0.478171 13 1 0 3.781968 0.484615 -0.502977 14 1 0 2.625771 1.576978 0.387359 15 1 0 -2.532320 1.524878 -0.596094 16 1 0 -3.730670 0.661352 0.473472 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9722918 1.4411984 1.3903173 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 213.2767601399 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) = -231.692220954 A.U. after 11 cycles Convg = 0.3802D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008255395 -0.003018940 -0.000474567 2 6 -0.001788538 0.004531219 -0.000389782 3 6 -0.006087350 0.001747669 0.003157160 4 6 -0.000091801 -0.000105913 -0.000613103 5 6 0.000186762 0.000135130 -0.000570847 6 6 -0.000403488 -0.002296668 -0.000467027 7 1 -0.000816415 0.000808693 0.000511619 8 1 -0.000571330 0.000125737 -0.000569775 9 1 0.000600386 0.000668058 0.001065400 10 1 0.000411127 -0.000495216 -0.000839286 11 1 0.000313964 0.000256479 -0.000261269 12 1 0.000849953 0.001306156 -0.000998913 13 1 -0.000179375 -0.000714942 0.001182382 14 1 -0.000894366 -0.001059042 0.000481709 15 1 0.000566349 -0.000940601 -0.000053728 16 1 -0.000351273 -0.000947820 -0.001159974 ------------------------------------------------------------------- Cartesian Forces: Max 0.008255395 RMS 0.001906789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005652876 RMS 0.001218882 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 5 6 Trust test= 1.43D+00 RLast= 2.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00290 0.00643 0.01597 0.01688 Eigenvalues --- 0.02821 0.02875 0.02891 0.03054 0.04278 Eigenvalues --- 0.04596 0.05314 0.05566 0.08497 0.08921 Eigenvalues --- 0.12436 0.12643 0.14766 0.15994 0.16000 Eigenvalues --- 0.16001 0.16146 0.16280 0.19792 0.22028 Eigenvalues --- 0.22041 0.22322 0.27479 0.31295 0.31428 Eigenvalues --- 0.31911 0.31960 0.31978 0.32446 0.33151 Eigenvalues --- 0.33398 0.33562 0.33612 0.33843 0.35448 Eigenvalues --- 0.57015 0.668831000.000001000.000001000.00000 Eigenvalues --- 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=-2.30256591D-04. Quartic linear search produced a step of 1.19161. Iteration 1 RMS(Cart)= 0.05685318 RMS(Int)= 0.00142617 Iteration 2 RMS(Cart)= 0.00221695 RMS(Int)= 0.00005390 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00005386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85790 -0.00127 -0.01037 0.00148 -0.00888 2.84902 R2 2.96424 -0.00565 -0.01220 -0.01588 -0.02808 2.93616 R3 2.05213 -0.00020 0.00414 -0.00350 0.00063 2.05276 R4 2.04496 0.00044 0.00318 0.00030 0.00349 2.04845 R5 2.49262 -0.00427 -0.00498 -0.00225 -0.00723 2.48540 R6 2.03435 -0.00017 0.00212 -0.00051 0.00161 2.03596 R7 2.84780 0.00051 0.00018 0.00174 0.00192 2.84972 R8 2.04772 -0.00035 0.00192 -0.00214 -0.00022 2.04750 R9 2.05339 -0.00018 0.00261 -0.00218 0.00043 2.05382 R10 2.48898 -0.00215 -0.00249 0.00061 -0.00188 2.48710 R11 2.03809 -0.00105 -0.00074 -0.00213 -0.00287 2.03522 R12 2.03146 -0.00114 -0.00088 -0.00252 -0.00340 2.02806 R13 2.03361 -0.00113 -0.00104 -0.00204 -0.00309 2.03052 R14 2.03342 -0.00097 -0.00179 -0.00100 -0.00279 2.03063 R15 2.03106 -0.00108 -0.00062 -0.00249 -0.00311 2.02795 A1 1.92059 0.00272 0.01030 0.01399 0.02419 1.94477 A2 1.92580 -0.00123 0.00074 -0.01382 -0.01328 1.91252 A3 1.92867 -0.00055 -0.00818 0.00719 -0.00113 1.92755 A4 1.89255 -0.00004 0.00625 -0.00129 0.00498 1.89753 A5 1.90068 -0.00079 -0.00443 0.00344 -0.00104 1.89965 A6 1.89484 -0.00014 -0.00458 -0.00977 -0.01440 1.88043 A7 2.16154 0.00243 0.01761 0.00163 0.01919 2.18073 A8 2.01622 0.00007 -0.00687 0.00654 -0.00038 2.01584 A9 2.10489 -0.00250 -0.01009 -0.00842 -0.01856 2.08633 A10 1.93870 0.00061 0.00438 0.00224 0.00663 1.94533 A11 1.89104 0.00055 0.00351 0.00573 0.00927 1.90031 A12 1.89092 0.00008 0.00247 0.00408 0.00654 1.89746 A13 1.93756 -0.00084 -0.00817 -0.00463 -0.01285 1.92470 A14 1.91836 -0.00025 -0.00282 -0.00205 -0.00495 1.91342 A15 1.88577 -0.00014 0.00090 -0.00527 -0.00450 1.88127 A16 2.18299 -0.00084 -0.00414 -0.00198 -0.00613 2.17686 A17 2.00357 0.00198 0.01344 0.00238 0.01580 2.01937 A18 2.09642 -0.00113 -0.00902 -0.00061 -0.00965 2.08677 A19 2.13062 -0.00044 -0.00304 -0.00135 -0.00441 2.12621 A20 2.13049 -0.00072 -0.00542 -0.00018 -0.00561 2.12488 A21 2.02207 0.00116 0.00845 0.00158 0.01002 2.03209 A22 2.12217 0.00031 0.00007 0.00385 0.00391 2.12608 A23 2.13705 -0.00122 -0.00615 -0.00558 -0.01174 2.12530 A24 2.02395 0.00091 0.00607 0.00179 0.00785 2.03180 D1 1.87306 0.00012 0.13125 -0.01477 0.11657 1.98963 D2 -1.23348 0.00001 0.11383 -0.00646 0.10739 -1.12609 D3 -2.32237 0.00102 0.14587 -0.01621 0.12960 -2.19277 D4 0.85427 0.00091 0.12845 -0.00790 0.12043 0.97469 D5 -0.22661 -0.00031 0.13531 -0.03270 0.10268 -0.12394 D6 2.95003 -0.00042 0.11789 -0.02439 0.09350 3.04352 D7 3.07669 0.00004 0.01616 -0.00439 0.01180 3.08849 D8 -1.07387 -0.00026 0.01109 -0.00493 0.00620 -1.06767 D9 0.96796 -0.00008 0.01536 -0.00587 0.00953 0.97749 D10 0.96883 -0.00008 0.00529 0.00486 0.01008 0.97891 D11 3.10146 -0.00037 0.00022 0.00432 0.00448 3.10594 D12 -1.13990 -0.00019 0.00450 0.00339 0.00781 -1.13209 D13 -1.08999 0.00056 0.00969 0.01535 0.02508 -1.06492 D14 1.04263 0.00026 0.00462 0.01481 0.01947 1.06211 D15 3.08446 0.00044 0.00890 0.01388 0.02280 3.10726 D16 0.04633 -0.00044 -0.02660 0.00129 -0.02526 0.02107 D17 -3.10117 -0.00036 -0.02938 0.01262 -0.01672 -3.11788 D18 -3.13201 -0.00027 -0.00819 -0.00712 -0.01535 3.13583 D19 0.00368 -0.00019 -0.01097 0.00421 -0.00681 -0.00313 D20 2.01754 0.00006 0.00135 -0.01010 -0.00874 2.00880 D21 -1.10217 -0.00001 -0.01078 0.00118 -0.00964 -1.11181 D22 -0.08784 -0.00048 -0.00055 -0.01574 -0.01621 -0.10405 D23 3.07564 -0.00055 -0.01268 -0.00446 -0.01711 3.05853 D24 -2.17317 0.00038 0.00539 -0.00493 0.00044 -2.17274 D25 0.99031 0.00032 -0.00674 0.00635 -0.00047 0.98984 D26 -3.12129 -0.00014 -0.01526 0.01438 -0.00084 -3.12213 D27 0.02476 -0.00021 -0.00792 -0.00141 -0.00930 0.01546 D28 -0.00267 -0.00004 -0.00215 0.00258 0.00039 -0.00228 D29 -3.13981 -0.00010 0.00519 -0.01322 -0.00806 3.13532 Item Value Threshold Converged? Maximum Force 0.005653 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.212318 0.001800 NO RMS Displacement 0.056531 0.001200 NO Predicted change in Energy=-3.853148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071364 0.161569 0.035136 2 6 0 0.254615 0.013441 1.524245 3 6 0 1.404363 -0.075403 -0.727158 4 6 0 1.206893 -0.000316 -2.220291 5 6 0 1.739923 0.914589 -3.001950 6 6 0 0.131570 0.987790 2.399055 7 1 0 -0.663027 -0.558367 -0.314653 8 1 0 -0.297412 1.152412 -0.204192 9 1 0 0.528974 -0.972148 1.862023 10 1 0 2.127983 0.664490 -0.406410 11 1 0 1.790179 -1.055344 -0.458695 12 1 0 0.563262 -0.752326 -2.644710 13 1 0 1.553718 0.934289 -4.058691 14 1 0 2.382238 1.684208 -2.615062 15 1 0 -0.135193 1.985441 2.102043 16 1 0 0.294624 0.829438 3.447853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507637 0.000000 3 C 1.553748 2.529551 0.000000 4 C 2.530332 3.863751 1.508005 0.000000 5 C 3.546127 4.848159 2.503470 1.316116 0.000000 6 C 2.504871 1.315214 3.538868 4.844690 5.635868 7 H 1.086273 2.133208 2.162757 2.727540 3.894269 8 H 1.083993 2.142308 2.162651 2.767015 3.469112 9 H 2.198236 1.077382 2.876511 4.250802 5.355782 10 H 2.162770 2.767815 1.083488 2.140219 2.636279 11 H 2.163116 2.726226 1.086835 2.134602 3.217345 12 H 2.873802 4.249923 2.200609 1.076991 2.071414 13 H 4.421978 5.805584 3.484379 2.091289 1.073202 14 H 3.831724 4.944907 2.759828 2.091627 1.074507 15 H 2.764287 2.091551 3.823832 4.942368 5.541979 16 H 3.484613 2.089908 4.413725 5.800739 6.610302 6 7 8 9 10 6 C 0.000000 7 H 3.222762 0.000000 8 H 2.643486 1.752894 0.000000 9 H 2.070674 2.515949 3.076673 0.000000 10 H 3.458442 3.048530 2.482237 3.221987 0.000000 11 H 3.884857 2.507180 3.049097 2.642591 1.753474 12 H 5.352935 2.640183 3.213240 4.512221 3.076638 13 H 6.612703 4.599978 4.281521 6.303924 3.706984 14 H 5.540024 4.426585 3.643573 5.525858 2.445938 15 H 1.074563 3.548237 2.457433 3.040734 3.627564 16 H 1.073145 4.123050 3.713792 2.411532 4.271271 11 12 13 14 15 11 H 0.000000 12 H 2.525036 0.000000 13 H 4.120016 2.413507 0.000000 14 H 3.536325 3.040765 1.825620 0.000000 15 H 4.417104 5.524027 6.473947 5.355304 0.000000 16 H 4.588049 6.300274 7.612129 6.468979 1.825456 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 -0.558794 -0.320595 -0.538928 2 6 0 -1.930752 -0.347094 0.085572 3 6 0 0.556775 -0.300589 0.542387 4 6 0 1.929443 -0.348582 -0.080154 5 6 0 2.819364 0.618409 -0.008518 6 6 0 -2.816497 0.621328 -0.000470 7 1 0 -0.425155 -1.200687 -1.161478 8 1 0 -0.448002 0.552024 -1.172412 9 1 0 -2.162997 -1.230043 0.657600 10 1 0 0.447609 0.595083 1.142221 11 1 0 0.422822 -1.157343 1.197549 12 1 0 2.161013 -1.244033 -0.631927 13 1 0 3.777954 0.541721 -0.484949 14 1 0 2.623141 1.528771 0.527488 15 1 0 -2.621278 1.519820 -0.556605 16 1 0 -3.772344 0.557432 0.483177 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3665495 1.4243438 1.3788679 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 213.3404427106 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) = -231.692587255 A.U. after 11 cycles Convg = 0.5627D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009340 0.000510826 -0.001062942 2 6 0.001162192 -0.001325328 -0.000093141 3 6 -0.000306686 -0.000230873 0.000862703 4 6 -0.000406548 0.000260153 -0.000535629 5 6 -0.000396997 0.000261752 0.000335692 6 6 0.000091962 0.001012530 0.000278907 7 1 -0.000359549 -0.000112813 -0.000253943 8 1 -0.000094017 -0.000227436 0.000270980 9 1 -0.000225179 0.000051442 -0.000195642 10 1 0.000219781 -0.000133420 0.000054388 11 1 0.000174194 0.000067287 0.000069046 12 1 0.000063697 -0.000270061 0.000270674 13 1 0.000241847 -0.000001268 -0.000153126 14 1 0.000247163 -0.000020127 -0.000196960 15 1 -0.000150473 0.000035501 0.000117630 16 1 -0.000270727 0.000121835 0.000231362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325328 RMS 0.000418857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001315118 RMS 0.000274727 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 5 6 7 Trust test= 9.51D-01 RLast= 2.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00290 0.00642 0.01572 0.01655 Eigenvalues --- 0.02850 0.02879 0.02894 0.03003 0.04229 Eigenvalues --- 0.04413 0.05282 0.05516 0.08601 0.09114 Eigenvalues --- 0.12665 0.12760 0.15509 0.15995 0.16001 Eigenvalues --- 0.16001 0.16148 0.16497 0.20291 0.22030 Eigenvalues --- 0.22108 0.22373 0.26971 0.31370 0.31505 Eigenvalues --- 0.31940 0.31968 0.31978 0.32439 0.33171 Eigenvalues --- 0.33399 0.33562 0.33612 0.33843 0.35454 Eigenvalues --- 0.57164 0.684031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.62284379D-05. Quartic linear search produced a step of -0.04248. Iteration 1 RMS(Cart)= 0.01318335 RMS(Int)= 0.00009219 Iteration 2 RMS(Cart)= 0.00014558 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84902 0.00042 0.00038 0.00044 0.00082 2.84984 R2 2.93616 -0.00048 0.00119 -0.00297 -0.00178 2.93438 R3 2.05276 0.00040 -0.00003 0.00115 0.00112 2.05388 R4 2.04845 -0.00024 -0.00015 -0.00069 -0.00083 2.04762 R5 2.48540 0.00132 0.00031 0.00177 0.00208 2.48747 R6 2.03596 -0.00017 -0.00007 -0.00045 -0.00052 2.03544 R7 2.84972 0.00032 -0.00008 0.00104 0.00096 2.85067 R8 2.04750 0.00007 0.00001 0.00005 0.00006 2.04755 R9 2.05382 0.00002 -0.00002 -0.00004 -0.00006 2.05376 R10 2.48710 0.00021 0.00008 0.00023 0.00031 2.48741 R11 2.03522 0.00004 0.00012 -0.00014 -0.00002 2.03520 R12 2.02806 0.00011 0.00014 -0.00001 0.00014 2.02819 R13 2.03052 0.00006 0.00013 -0.00010 0.00003 2.03055 R14 2.03063 0.00004 0.00012 -0.00016 -0.00004 2.03059 R15 2.02795 0.00017 0.00013 0.00018 0.00031 2.02826 A1 1.94477 -0.00055 -0.00103 -0.00139 -0.00241 1.94236 A2 1.91252 0.00029 0.00056 0.00114 0.00171 1.91423 A3 1.92755 -0.00006 0.00005 -0.00150 -0.00144 1.92610 A4 1.89753 0.00009 -0.00021 0.00096 0.00075 1.89827 A5 1.89965 0.00040 0.00004 0.00234 0.00238 1.90203 A6 1.88043 -0.00016 0.00061 -0.00152 -0.00091 1.87952 A7 2.18073 -0.00059 -0.00082 -0.00135 -0.00218 2.17855 A8 2.01584 0.00012 0.00002 -0.00002 -0.00002 2.01582 A9 2.08633 0.00047 0.00079 0.00164 0.00241 2.08874 A10 1.94533 -0.00052 -0.00028 -0.00161 -0.00189 1.94344 A11 1.90031 0.00024 -0.00039 0.00197 0.00158 1.90189 A12 1.89746 0.00018 -0.00028 0.00115 0.00088 1.89833 A13 1.92470 0.00015 0.00055 0.00031 0.00086 1.92557 A14 1.91342 0.00016 0.00021 0.00020 0.00041 1.91383 A15 1.88127 -0.00021 0.00019 -0.00203 -0.00183 1.87944 A16 2.17686 0.00009 0.00026 0.00014 0.00040 2.17725 A17 2.01937 -0.00039 -0.00067 -0.00152 -0.00220 2.01717 A18 2.08677 0.00031 0.00041 0.00149 0.00190 2.08867 A19 2.12621 0.00007 0.00019 0.00022 0.00038 2.12660 A20 2.12488 0.00017 0.00024 0.00076 0.00098 2.12586 A21 2.03209 -0.00024 -0.00043 -0.00094 -0.00139 2.03070 A22 2.12608 0.00001 -0.00017 0.00023 0.00005 2.12613 A23 2.12530 0.00021 0.00050 0.00068 0.00116 2.12647 A24 2.03180 -0.00022 -0.00033 -0.00089 -0.00124 2.03056 D1 1.98963 0.00018 -0.00495 0.03418 0.02922 2.01886 D2 -1.12609 -0.00002 -0.00456 0.02171 0.01715 -1.10894 D3 -2.19277 0.00014 -0.00551 0.03525 0.02974 -2.16303 D4 0.97469 -0.00007 -0.00512 0.02278 0.01767 0.99236 D5 -0.12394 0.00008 -0.00436 0.03318 0.02881 -0.09513 D6 3.04352 -0.00012 -0.00397 0.02071 0.01674 3.06026 D7 3.08849 0.00006 -0.00050 -0.00034 -0.00084 3.08765 D8 -1.06767 0.00009 -0.00026 0.00034 0.00008 -1.06759 D9 0.97749 0.00008 -0.00040 -0.00034 -0.00074 0.97675 D10 0.97891 -0.00001 -0.00043 -0.00152 -0.00195 0.97697 D11 3.10594 0.00001 -0.00019 -0.00084 -0.00103 3.10491 D12 -1.13209 0.00000 -0.00033 -0.00152 -0.00185 -1.13394 D13 -1.06492 -0.00010 -0.00107 -0.00154 -0.00261 -1.06752 D14 1.06211 -0.00008 -0.00083 -0.00085 -0.00168 1.06042 D15 3.10726 -0.00009 -0.00097 -0.00153 -0.00250 3.10476 D16 0.02107 0.00003 0.00107 -0.00336 -0.00230 0.01877 D17 -3.11788 -0.00033 0.00071 -0.01446 -0.01376 -3.13164 D18 3.13583 0.00023 0.00065 0.00955 0.01021 -3.13715 D19 -0.00313 -0.00012 0.00029 -0.00155 -0.00125 -0.00438 D20 2.00880 0.00007 0.00037 0.00274 0.00310 2.01190 D21 -1.11181 -0.00004 0.00041 -0.00346 -0.00305 -1.11486 D22 -0.10405 0.00001 0.00069 0.00110 0.00178 -0.10226 D23 3.05853 -0.00010 0.00073 -0.00509 -0.00437 3.05417 D24 -2.17274 0.00007 -0.00002 0.00328 0.00326 -2.16948 D25 0.98984 -0.00004 0.00002 -0.00292 -0.00289 0.98695 D26 -3.12213 -0.00024 0.00004 -0.00908 -0.00905 -3.13118 D27 0.01546 0.00015 0.00039 0.00303 0.00342 0.01888 D28 -0.00228 -0.00013 -0.00002 -0.00270 -0.00271 -0.00499 D29 3.13532 0.00026 0.00034 0.00941 0.00976 -3.13811 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.055874 0.001800 NO RMS Displacement 0.013203 0.001200 NO Predicted change in Energy=-1.888241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077223 0.168175 0.036703 2 6 0 0.267280 0.016127 1.525003 3 6 0 1.405764 -0.075997 -0.729176 4 6 0 1.201518 0.001710 -2.221775 5 6 0 1.738618 0.912179 -3.006095 6 6 0 0.123345 0.985294 2.404025 7 1 0 -0.663926 -0.546017 -0.312448 8 1 0 -0.286955 1.161512 -0.197263 9 1 0 0.553386 -0.967510 1.857809 10 1 0 2.136106 0.658206 -0.410493 11 1 0 1.787297 -1.058222 -0.463082 12 1 0 0.553500 -0.748836 -2.642061 13 1 0 1.553865 0.929204 -4.063211 14 1 0 2.392280 1.674540 -2.623826 15 1 0 -0.164760 1.978047 2.110641 16 1 0 0.279532 0.825350 3.453793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508071 0.000000 3 C 1.552807 2.527044 0.000000 4 C 2.528333 3.861522 1.508511 0.000000 5 C 3.545758 4.847535 2.504326 1.316279 0.000000 6 C 2.504801 1.316313 3.547940 4.850558 5.646579 7 H 1.086866 2.135270 2.162914 2.724962 3.892852 8 H 1.083552 2.141328 2.163251 2.767551 3.471981 9 H 2.198394 1.077107 2.865979 4.242931 5.347483 10 H 2.163125 2.766030 1.083518 2.141304 2.638115 11 H 2.162911 2.723446 1.086803 2.135321 3.217416 12 H 2.871153 4.246353 2.199590 1.076980 2.072679 13 H 4.423678 5.806646 3.485420 2.091717 1.073274 14 H 3.834975 4.947599 2.761755 2.092348 1.074522 15 H 2.763225 2.092549 3.840599 4.954034 5.562366 16 H 3.485586 2.091703 4.424709 5.808658 6.623188 6 7 8 9 10 6 C 0.000000 7 H 3.216198 0.000000 8 H 2.639337 1.752436 0.000000 9 H 2.072856 2.523790 3.076074 0.000000 10 H 3.475587 3.049581 2.483950 3.208294 0.000000 11 H 3.894226 2.508692 3.049655 2.630076 1.752301 12 H 5.353057 2.636354 3.214472 4.505180 3.076411 13 H 6.623796 4.600336 4.288139 6.297377 3.708745 14 H 5.558993 4.428740 3.650986 5.517881 2.448959 15 H 1.074541 3.534321 2.451139 3.042362 3.659519 16 H 1.073307 4.117685 3.710003 2.415887 4.290397 11 12 13 14 15 11 H 0.000000 12 H 2.523078 0.000000 13 H 4.118893 2.415825 0.000000 14 H 3.535931 3.042071 1.824910 0.000000 15 H 4.433227 5.526297 6.493858 5.389411 0.000000 16 H 4.600337 6.301789 7.624962 6.490167 1.824874 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 0.558581 -0.305143 0.539999 2 6 0 1.927865 -0.345153 -0.090665 3 6 0 -0.559018 -0.310138 -0.538034 4 6 0 -1.929350 -0.345920 0.091662 5 6 0 -2.822417 0.616704 0.000142 6 6 0 2.824161 0.614866 -0.002917 7 1 0 0.426886 -1.170631 1.184098 8 1 0 0.452073 0.581363 1.153880 9 1 0 2.151557 -1.233376 -0.657392 10 1 0 -0.453147 0.571291 -1.159231 11 1 0 -0.426556 -1.180738 -1.174942 12 1 0 -2.156361 -1.231395 0.661123 13 1 0 -3.781958 0.546042 0.475751 14 1 0 -2.633285 1.513091 -0.561389 15 1 0 2.638929 1.513455 0.556426 16 1 0 3.782935 0.539601 -0.479442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4495265 1.4208784 1.3770149 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 213.2974612298 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) = -231.692597822 A.U. after 13 cycles Convg = 0.2174D-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 0.000454593 0.000083236 -0.000347078 2 6 -0.000440481 -0.000043774 0.000617954 3 6 -0.000384683 0.000153968 0.000064990 4 6 0.000382114 0.000062599 -0.000338604 5 6 0.000193260 -0.000433501 0.000116655 6 6 -0.000350036 -0.000319211 -0.000212223 7 1 -0.000003661 -0.000048027 0.000094775 8 1 -0.000044999 0.000042291 0.000026966 9 1 0.000134171 0.000071775 0.000010554 10 1 0.000066932 0.000044831 -0.000014251 11 1 -0.000008913 -0.000063156 -0.000050096 12 1 -0.000126036 0.000018532 0.000066690 13 1 -0.000144880 0.000149108 -0.000054298 14 1 -0.000103618 0.000139148 0.000019553 15 1 0.000187808 0.000074169 -0.000038469 16 1 0.000188428 0.000068012 0.000036883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617954 RMS 0.000208873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000397475 RMS 0.000117725 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 5.60D-01 RLast= 6.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00290 0.00641 0.01581 0.01757 Eigenvalues --- 0.02816 0.02876 0.02902 0.03961 0.04233 Eigenvalues --- 0.04506 0.05284 0.05502 0.08482 0.09091 Eigenvalues --- 0.12656 0.12693 0.15338 0.15990 0.16000 Eigenvalues --- 0.16002 0.16149 0.16401 0.20431 0.21864 Eigenvalues --- 0.22119 0.23100 0.26426 0.30878 0.31385 Eigenvalues --- 0.31932 0.31976 0.32114 0.32437 0.33132 Eigenvalues --- 0.33393 0.33566 0.33608 0.33843 0.35575 Eigenvalues --- 0.57009 0.689791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.50642115D-06. Quartic linear search produced a step of -0.30492. Iteration 1 RMS(Cart)= 0.00440909 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84984 0.00039 -0.00025 0.00132 0.00107 2.85091 R2 2.93438 -0.00003 0.00054 -0.00084 -0.00030 2.93408 R3 2.05388 0.00000 -0.00034 0.00050 0.00016 2.05403 R4 2.04762 0.00005 0.00025 -0.00018 0.00008 2.04770 R5 2.48747 -0.00028 -0.00063 0.00036 -0.00027 2.48720 R6 2.03544 -0.00003 0.00016 -0.00028 -0.00012 2.03532 R7 2.85067 0.00016 -0.00029 0.00074 0.00045 2.85112 R8 2.04755 0.00007 -0.00002 0.00023 0.00021 2.04777 R9 2.05376 0.00004 0.00002 0.00012 0.00014 2.05389 R10 2.48741 -0.00017 -0.00009 -0.00021 -0.00030 2.48710 R11 2.03520 0.00004 0.00001 0.00008 0.00008 2.03528 R12 2.02819 0.00008 -0.00004 0.00024 0.00020 2.02839 R13 2.03055 0.00004 -0.00001 0.00010 0.00009 2.03064 R14 2.03059 0.00003 0.00001 0.00005 0.00006 2.03065 R15 2.02826 0.00005 -0.00009 0.00025 0.00016 2.02842 A1 1.94236 0.00040 0.00073 0.00043 0.00117 1.94353 A2 1.91423 -0.00019 -0.00052 -0.00010 -0.00063 1.91360 A3 1.92610 -0.00013 0.00044 -0.00104 -0.00060 1.92550 A4 1.89827 -0.00006 -0.00023 0.00031 0.00008 1.89836 A5 1.90203 -0.00009 -0.00073 0.00084 0.00011 1.90214 A6 1.87952 0.00006 0.00028 -0.00044 -0.00016 1.87936 A7 2.17855 -0.00015 0.00067 -0.00135 -0.00068 2.17787 A8 2.01582 0.00011 0.00001 0.00051 0.00052 2.01634 A9 2.08874 0.00004 -0.00073 0.00084 0.00011 2.08885 A10 1.94344 0.00019 0.00058 -0.00022 0.00036 1.94380 A11 1.90189 -0.00002 -0.00048 0.00086 0.00037 1.90227 A12 1.89833 -0.00004 -0.00027 0.00014 -0.00013 1.89820 A13 1.92557 -0.00007 -0.00026 0.00014 -0.00012 1.92544 A14 1.91383 -0.00010 -0.00013 -0.00031 -0.00044 1.91339 A15 1.87944 0.00004 0.00056 -0.00061 -0.00005 1.87938 A16 2.17725 0.00006 -0.00012 0.00029 0.00017 2.17742 A17 2.01717 -0.00010 0.00067 -0.00112 -0.00044 2.01673 A18 2.08867 0.00004 -0.00058 0.00081 0.00024 2.08890 A19 2.12660 0.00004 -0.00012 0.00031 0.00020 2.12680 A20 2.12586 0.00001 -0.00030 0.00033 0.00003 2.12589 A21 2.03070 -0.00004 0.00042 -0.00063 -0.00021 2.03050 A22 2.12613 -0.00003 -0.00001 -0.00013 -0.00015 2.12598 A23 2.12647 0.00005 -0.00035 0.00065 0.00030 2.12676 A24 2.03056 -0.00001 0.00038 -0.00049 -0.00012 2.03045 D1 2.01886 -0.00007 -0.00891 0.00036 -0.00856 2.01030 D2 -1.10894 0.00005 -0.00523 0.00030 -0.00493 -1.11387 D3 -2.16303 -0.00002 -0.00907 0.00095 -0.00812 -2.17115 D4 0.99236 0.00010 -0.00539 0.00089 -0.00450 0.98787 D5 -0.09513 -0.00014 -0.00878 -0.00029 -0.00907 -0.10420 D6 3.06026 -0.00002 -0.00510 -0.00034 -0.00545 3.05481 D7 3.08765 -0.00003 0.00026 0.00004 0.00030 3.08794 D8 -1.06759 -0.00002 -0.00002 0.00065 0.00063 -1.06697 D9 0.97675 -0.00001 0.00023 0.00047 0.00070 0.97745 D10 0.97697 -0.00001 0.00059 -0.00031 0.00029 0.97725 D11 3.10491 0.00001 0.00031 0.00031 0.00062 3.10553 D12 -1.13394 0.00002 0.00056 0.00013 0.00069 -1.13325 D13 -1.06752 0.00000 0.00079 -0.00042 0.00037 -1.06715 D14 1.06042 0.00002 0.00051 0.00019 0.00070 1.06112 D15 3.10476 0.00003 0.00076 0.00001 0.00078 3.10554 D16 0.01877 -0.00011 0.00070 -0.00261 -0.00191 0.01687 D17 -3.13164 0.00023 0.00420 0.00062 0.00481 -3.12683 D18 -3.13715 -0.00024 -0.00311 -0.00255 -0.00567 3.14037 D19 -0.00438 0.00010 0.00038 0.00067 0.00105 -0.00333 D20 2.01190 -0.00003 -0.00095 -0.00075 -0.00170 2.01020 D21 -1.11486 0.00006 0.00093 0.00036 0.00129 -1.11357 D22 -0.10226 -0.00009 -0.00054 -0.00179 -0.00233 -0.10459 D23 3.05417 0.00001 0.00133 -0.00067 0.00066 3.05482 D24 -2.16948 -0.00003 -0.00099 -0.00093 -0.00192 -2.17140 D25 0.98695 0.00007 0.00088 0.00018 0.00106 0.98801 D26 -3.13118 0.00022 0.00276 0.00181 0.00457 -3.12661 D27 0.01888 -0.00009 -0.00104 -0.00011 -0.00115 0.01774 D28 -0.00499 0.00012 0.00083 0.00064 0.00147 -0.00352 D29 -3.13811 -0.00020 -0.00298 -0.00128 -0.00425 3.14082 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.019518 0.001800 NO RMS Displacement 0.004407 0.001200 NO Predicted change in Energy=-4.267987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076249 0.165617 0.036052 2 6 0 0.263406 0.014346 1.525370 3 6 0 1.405836 -0.076412 -0.728368 4 6 0 1.203556 0.001120 -2.221483 5 6 0 1.738773 0.913334 -3.004796 6 6 0 0.124818 0.986203 2.402061 7 1 0 -0.663481 -0.549849 -0.313755 8 1 0 -0.289483 1.158318 -0.198387 9 1 0 0.545702 -0.969662 1.860120 10 1 0 2.135183 0.658549 -0.408771 11 1 0 1.788268 -1.058354 -0.462225 12 1 0 0.556184 -0.749829 -2.642155 13 1 0 1.552257 0.932597 -4.061671 14 1 0 2.388656 1.678387 -2.621330 15 1 0 -0.154432 1.980673 2.105830 16 1 0 0.282580 0.828724 3.452053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508635 0.000000 3 C 1.552648 2.528382 0.000000 4 C 2.528704 3.863025 1.508749 0.000000 5 C 3.545394 4.848431 2.504509 1.316119 0.000000 6 C 2.504740 1.316169 3.545383 4.848838 5.643072 7 H 1.086948 2.135372 2.162896 2.725586 3.892740 8 H 1.083594 2.141424 2.163225 2.767885 3.471277 9 H 2.199198 1.077043 2.870191 4.246726 5.351308 10 H 2.163344 2.767570 1.083631 2.141511 2.638446 11 H 2.162728 2.725146 1.086874 2.135267 3.217867 12 H 2.870744 4.247110 2.199541 1.077023 2.072712 13 H 4.422464 5.806836 3.485749 2.091777 1.073380 14 H 3.833716 4.947811 2.761985 2.092263 1.074570 15 H 2.762540 2.092359 3.833890 4.948576 5.553551 16 H 3.485878 2.091814 4.422317 5.807076 6.619558 6 7 8 9 10 6 C 0.000000 7 H 3.218156 0.000000 8 H 2.638864 1.752431 0.000000 9 H 2.072740 2.522717 3.076245 0.000000 10 H 3.471268 3.049881 2.484559 3.213314 0.000000 11 H 3.892481 2.508324 3.049638 2.635360 1.752417 12 H 5.352009 2.636100 3.213748 4.507651 3.076486 13 H 6.619689 4.599350 4.285781 6.300742 3.709256 14 H 5.553246 4.427808 3.648774 5.521960 2.449436 15 H 1.074572 3.537946 2.450291 3.042209 3.648776 16 H 1.073392 4.120291 3.709663 2.416128 4.285680 11 12 13 14 15 11 H 0.000000 12 H 2.522957 0.000000 13 H 4.120145 2.416143 0.000000 14 H 3.537224 3.042141 1.824924 0.000000 15 H 4.427717 5.523041 6.484545 5.376311 0.000000 16 H 4.598883 6.301274 7.620952 6.484093 1.824906 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 -0.558308 -0.309094 -0.539462 2 6 0 -1.929360 -0.346382 0.088874 3 6 0 0.558269 -0.308529 0.539413 4 6 0 1.929588 -0.346609 -0.088566 5 6 0 2.821445 0.617388 -0.002140 6 6 0 -2.821625 0.617250 0.001836 7 1 0 -0.425903 -1.177720 -1.179317 8 1 0 -0.451561 0.574391 -1.157714 9 1 0 -2.156232 -1.233721 0.655600 10 1 0 0.451571 0.575550 1.156889 11 1 0 0.425797 -1.176525 1.179983 12 1 0 2.156818 -1.234302 -0.654558 13 1 0 3.780152 0.546693 -0.479661 14 1 0 2.630391 1.517586 0.552698 15 1 0 -2.630917 1.517303 -0.553356 16 1 0 -3.780172 0.546603 0.479714 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4165898 1.4219211 1.3774677 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 213.2952951156 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) = -231.692602215 A.U. after 14 cycles Convg = 0.2285D-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 0.000096062 0.000040292 -0.000157692 2 6 -0.000087000 -0.000042271 0.000172820 3 6 -0.000082329 -0.000001324 0.000079345 4 6 0.000028086 0.000007236 -0.000058531 5 6 -0.000025121 -0.000004862 0.000014509 6 6 0.000084873 -0.000034008 -0.000084592 7 1 0.000040134 0.000013686 0.000052496 8 1 -0.000016659 0.000022348 0.000010694 9 1 -0.000001308 -0.000005402 -0.000002123 10 1 -0.000008622 -0.000000715 -0.000015037 11 1 0.000004455 -0.000010442 -0.000021030 12 1 -0.000008747 -0.000019729 0.000025637 13 1 0.000011603 0.000011167 -0.000003029 14 1 0.000014161 0.000010776 -0.000010176 15 1 -0.000042974 0.000003283 0.000004180 16 1 -0.000006615 0.000009965 -0.000007471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172820 RMS 0.000049771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082038 RMS 0.000026353 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.03D+00 RLast= 2.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00290 0.00639 0.01586 0.01734 Eigenvalues --- 0.02850 0.02890 0.02918 0.04183 0.04428 Eigenvalues --- 0.04535 0.05349 0.05512 0.08165 0.09085 Eigenvalues --- 0.12653 0.12701 0.14915 0.15985 0.15998 Eigenvalues --- 0.16001 0.16081 0.16336 0.20304 0.20906 Eigenvalues --- 0.22065 0.22499 0.26361 0.30251 0.31389 Eigenvalues --- 0.31931 0.31985 0.32027 0.32514 0.33146 Eigenvalues --- 0.33398 0.33563 0.33625 0.33860 0.35560 Eigenvalues --- 0.57207 0.687291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.44193894D-07. Quartic linear search produced a step of 0.02990. Iteration 1 RMS(Cart)= 0.00049649 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85091 0.00008 0.00003 0.00032 0.00035 2.85126 R2 2.93408 -0.00006 -0.00001 -0.00028 -0.00029 2.93379 R3 2.05403 -0.00005 0.00000 -0.00015 -0.00014 2.05389 R4 2.04770 0.00002 0.00000 0.00007 0.00007 2.04777 R5 2.48720 -0.00008 -0.00001 -0.00013 -0.00014 2.48706 R6 2.03532 0.00000 0.00000 -0.00001 -0.00001 2.03531 R7 2.85112 0.00003 0.00001 0.00013 0.00014 2.85126 R8 2.04777 -0.00001 0.00001 -0.00003 -0.00002 2.04775 R9 2.05389 0.00001 0.00000 0.00003 0.00003 2.05392 R10 2.48710 0.00001 -0.00001 0.00000 -0.00001 2.48709 R11 2.03528 0.00001 0.00000 0.00002 0.00003 2.03531 R12 2.02839 0.00000 0.00001 0.00001 0.00001 2.02841 R13 2.03064 0.00001 0.00000 0.00004 0.00004 2.03068 R14 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R15 2.02842 -0.00001 0.00000 -0.00002 -0.00002 2.02840 A1 1.94353 0.00007 0.00003 0.00033 0.00036 1.94389 A2 1.91360 -0.00005 -0.00002 -0.00047 -0.00049 1.91311 A3 1.92550 -0.00002 -0.00002 -0.00012 -0.00014 1.92536 A4 1.89836 -0.00001 0.00000 -0.00003 -0.00002 1.89833 A5 1.90214 0.00000 0.00000 0.00023 0.00024 1.90238 A6 1.87936 0.00002 0.00000 0.00006 0.00005 1.87942 A7 2.17787 -0.00008 -0.00002 -0.00040 -0.00042 2.17745 A8 2.01634 0.00004 0.00002 0.00017 0.00018 2.01653 A9 2.08885 0.00004 0.00000 0.00022 0.00022 2.08907 A10 1.94380 0.00001 0.00001 0.00004 0.00005 1.94384 A11 1.90227 0.00000 0.00001 0.00006 0.00007 1.90234 A12 1.89820 0.00001 0.00000 0.00016 0.00016 1.89836 A13 1.92544 -0.00001 0.00000 -0.00012 -0.00013 1.92532 A14 1.91339 -0.00002 -0.00001 -0.00019 -0.00020 1.91319 A15 1.87938 0.00001 0.00000 0.00006 0.00006 1.87944 A16 2.17742 0.00001 0.00000 0.00003 0.00004 2.17746 A17 2.01673 -0.00004 -0.00001 -0.00024 -0.00025 2.01647 A18 2.08890 0.00003 0.00001 0.00020 0.00021 2.08911 A19 2.12680 0.00001 0.00001 0.00008 0.00009 2.12688 A20 2.12589 0.00001 0.00000 0.00006 0.00006 2.12595 A21 2.03050 -0.00002 -0.00001 -0.00014 -0.00015 2.03035 A22 2.12598 0.00000 0.00000 -0.00002 -0.00002 2.12595 A23 2.12676 0.00001 0.00001 0.00009 0.00010 2.12686 A24 2.03045 -0.00001 0.00000 -0.00007 -0.00007 2.03037 D1 2.01030 0.00000 -0.00026 -0.00097 -0.00123 2.00907 D2 -1.11387 0.00001 -0.00015 -0.00030 -0.00045 -1.11432 D3 -2.17115 0.00000 -0.00024 -0.00111 -0.00135 -2.17250 D4 0.98787 0.00001 -0.00013 -0.00044 -0.00057 0.98729 D5 -0.10420 -0.00002 -0.00027 -0.00140 -0.00167 -0.10587 D6 3.05481 -0.00001 -0.00016 -0.00073 -0.00090 3.05392 D7 3.08794 -0.00001 0.00001 -0.00039 -0.00038 3.08757 D8 -1.06697 -0.00002 0.00002 -0.00048 -0.00046 -1.06743 D9 0.97745 -0.00001 0.00002 -0.00028 -0.00026 0.97718 D10 0.97725 0.00001 0.00001 0.00002 0.00003 0.97728 D11 3.10553 0.00001 0.00002 -0.00007 -0.00006 3.10547 D12 -1.13325 0.00002 0.00002 0.00012 0.00014 -1.13311 D13 -1.06715 0.00000 0.00001 -0.00017 -0.00016 -1.06731 D14 1.06112 -0.00001 0.00002 -0.00026 -0.00024 1.06089 D15 3.10554 0.00001 0.00002 -0.00007 -0.00004 3.10550 D16 0.01687 0.00004 -0.00006 0.00155 0.00149 0.01836 D17 -3.12683 0.00000 0.00014 0.00014 0.00028 -3.12655 D18 3.14037 0.00003 -0.00017 0.00085 0.00068 3.14105 D19 -0.00333 -0.00001 0.00003 -0.00056 -0.00053 -0.00385 D20 2.01020 -0.00001 -0.00005 -0.00043 -0.00048 2.00972 D21 -1.11357 0.00000 0.00004 -0.00035 -0.00031 -1.11388 D22 -0.10459 -0.00001 -0.00007 -0.00045 -0.00052 -0.10511 D23 3.05482 0.00000 0.00002 -0.00037 -0.00035 3.05447 D24 -2.17140 0.00000 -0.00006 -0.00033 -0.00039 -2.17179 D25 0.98801 0.00001 0.00003 -0.00025 -0.00022 0.98779 D26 -3.12661 0.00000 0.00014 -0.00010 0.00004 -3.12657 D27 0.01774 0.00001 -0.00003 0.00028 0.00025 0.01798 D28 -0.00352 0.00000 0.00004 -0.00019 -0.00015 -0.00367 D29 3.14082 0.00000 -0.00013 0.00019 0.00006 3.14089 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002339 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.757875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076424 0.165602 0.036022 2 6 0 0.262920 0.013966 1.525575 3 6 0 1.405907 -0.076396 -0.728276 4 6 0 1.203727 0.001069 -2.221484 5 6 0 1.738541 0.913543 -3.004760 6 6 0 0.125300 0.986259 2.401822 7 1 0 -0.663202 -0.549872 -0.313755 8 1 0 -0.289459 1.158343 -0.198194 9 1 0 0.544464 -0.970202 1.860472 10 1 0 2.135246 0.658608 -0.408796 11 1 0 1.788436 -1.058357 -0.462278 12 1 0 0.556598 -0.750211 -2.641973 13 1 0 1.552127 0.932798 -4.061660 14 1 0 2.388204 1.678834 -2.621337 15 1 0 -0.153799 1.980690 2.105255 16 1 0 0.282641 0.829090 3.451912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508821 0.000000 3 C 1.552495 2.528720 0.000000 4 C 2.528679 3.863384 1.508824 0.000000 5 C 3.545194 4.848776 2.504597 1.316113 0.000000 6 C 2.504571 1.316093 3.544955 4.848563 5.642603 7 H 1.086874 2.135123 2.162688 2.725508 3.892488 8 H 1.083633 2.141518 2.163292 2.768139 3.471242 9 H 2.199484 1.077038 2.870990 4.247395 5.352083 10 H 2.163254 2.768205 1.083621 2.141477 2.638446 11 H 2.162721 2.725552 1.086890 2.135199 3.217933 12 H 2.870704 4.247195 2.199452 1.077038 2.072844 13 H 4.422362 5.807193 3.485872 2.091828 1.073387 14 H 3.833504 4.948281 2.762140 2.092310 1.074591 15 H 2.762114 2.092292 3.833169 4.947974 5.552657 16 H 3.485835 2.091792 4.422172 5.807017 6.619320 6 7 8 9 10 6 C 0.000000 7 H 3.218042 0.000000 8 H 2.638507 1.752438 0.000000 9 H 2.072799 2.522379 3.076400 0.000000 10 H 3.470852 3.049717 2.484609 3.214527 0.000000 11 H 3.892241 2.508215 3.049777 2.636362 1.752457 12 H 5.351749 2.636029 3.214101 4.507832 3.076359 13 H 6.619312 4.599216 4.285870 6.301463 3.709262 14 H 5.552704 4.427544 3.648617 5.522986 2.449528 15 H 1.074589 3.537633 2.449599 3.042245 3.648024 16 H 1.073381 4.120244 3.709310 2.416337 4.285590 11 12 13 14 15 11 H 0.000000 12 H 2.522587 0.000000 13 H 4.120205 2.416425 0.000000 14 H 3.537438 3.042280 1.824863 0.000000 15 H 4.427224 5.522559 6.483757 5.375273 0.000000 16 H 4.598996 6.301165 7.620769 6.483812 1.824870 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 -0.558228 -0.309022 -0.539352 2 6 0 -1.929711 -0.346728 0.088464 3 6 0 0.558168 -0.308521 0.539491 4 6 0 1.929624 -0.346712 -0.088361 5 6 0 2.821375 0.617409 -0.002312 6 6 0 -2.821225 0.617556 0.002101 7 1 0 -0.425846 -1.177630 -1.179109 8 1 0 -0.451670 0.574486 -1.157672 9 1 0 -2.157003 -1.234369 0.654541 10 1 0 0.451606 0.575589 1.156929 11 1 0 0.425795 -1.176525 1.180096 12 1 0 2.156724 -1.234673 -0.654012 13 1 0 3.780148 0.546681 -0.479714 14 1 0 2.630326 1.517791 0.552265 15 1 0 -2.630084 1.517586 -0.553016 16 1 0 -3.780011 0.547175 0.479514 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4142958 1.4220185 1.3774930 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 213.2951914673 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) = -231.692602360 A.U. after 8 cycles Convg = 0.3324D-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 -0.000014563 -0.000004704 -0.000028178 2 6 0.000049148 -0.000009983 -0.000010283 3 6 0.000000251 0.000003623 0.000033535 4 6 -0.000016871 0.000001487 -0.000005406 5 6 0.000002469 -0.000002249 0.000000070 6 6 -0.000039321 0.000009667 0.000018438 7 1 -0.000005786 -0.000002067 -0.000008187 8 1 0.000008724 -0.000006869 0.000004270 9 1 -0.000003732 -0.000001446 -0.000007465 10 1 0.000000326 -0.000002293 0.000001018 11 1 -0.000002438 0.000004483 -0.000001840 12 1 0.000003409 -0.000000477 -0.000000335 13 1 0.000001607 0.000000528 0.000002234 14 1 -0.000002202 0.000000287 -0.000000389 15 1 0.000014612 0.000003991 0.000000369 16 1 0.000004367 0.000006022 0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049148 RMS 0.000012716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030619 RMS 0.000007633 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 8.28D-01 RLast= 3.65D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00290 0.00631 0.01602 0.01820 Eigenvalues --- 0.02845 0.02894 0.03026 0.04190 0.04453 Eigenvalues --- 0.04822 0.05359 0.05516 0.08060 0.09103 Eigenvalues --- 0.12595 0.12729 0.14434 0.15980 0.16000 Eigenvalues --- 0.16003 0.16200 0.16275 0.20040 0.20643 Eigenvalues --- 0.22038 0.22710 0.26477 0.30194 0.31390 Eigenvalues --- 0.31933 0.31984 0.32374 0.32533 0.33166 Eigenvalues --- 0.33408 0.33580 0.33642 0.33856 0.35659 Eigenvalues --- 0.57768 0.695061000.000001000.000001000.00000 Eigenvalues --- 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=-1.85076471D-08. Quartic linear search produced a step of -0.14695. Iteration 1 RMS(Cart)= 0.00009722 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85126 0.00001 -0.00005 0.00009 0.00003 2.85129 R2 2.93379 -0.00003 0.00004 -0.00015 -0.00011 2.93369 R3 2.05389 0.00001 0.00002 -0.00001 0.00001 2.05390 R4 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R5 2.48706 0.00003 0.00002 0.00002 0.00004 2.48709 R6 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03530 R7 2.85126 0.00001 -0.00002 0.00004 0.00002 2.85129 R8 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R9 2.05392 -0.00001 0.00000 -0.00001 -0.00001 2.05391 R10 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R11 2.03531 0.00000 0.00000 0.00000 0.00000 2.03530 R12 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R13 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R14 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.94389 -0.00003 -0.00005 -0.00003 -0.00009 1.94381 A2 1.91311 0.00001 0.00007 -0.00001 0.00006 1.91317 A3 1.92536 0.00000 0.00002 -0.00005 -0.00003 1.92533 A4 1.89833 0.00001 0.00000 0.00004 0.00004 1.89837 A5 1.90238 0.00000 -0.00003 0.00002 -0.00001 1.90237 A6 1.87942 0.00000 -0.00001 0.00004 0.00003 1.87945 A7 2.17745 0.00000 0.00006 -0.00009 -0.00003 2.17742 A8 2.01653 -0.00001 -0.00003 0.00000 -0.00003 2.01650 A9 2.08907 0.00001 -0.00003 0.00009 0.00006 2.08913 A10 1.94384 -0.00001 -0.00001 -0.00005 -0.00005 1.94379 A11 1.90234 0.00000 -0.00001 0.00003 0.00002 1.90236 A12 1.89836 0.00000 -0.00002 0.00005 0.00002 1.89838 A13 1.92532 0.00001 0.00002 0.00000 0.00002 1.92534 A14 1.91319 0.00000 0.00003 -0.00004 -0.00001 1.91318 A15 1.87944 0.00000 -0.00001 0.00001 0.00001 1.87945 A16 2.17746 0.00000 -0.00001 -0.00001 -0.00002 2.17744 A17 2.01647 0.00000 0.00004 -0.00004 0.00000 2.01647 A18 2.08911 0.00000 -0.00003 0.00005 0.00002 2.08914 A19 2.12688 0.00000 -0.00001 0.00003 0.00001 2.12690 A20 2.12595 0.00000 -0.00001 0.00001 0.00000 2.12595 A21 2.03035 0.00000 0.00002 -0.00004 -0.00002 2.03033 A22 2.12595 0.00000 0.00000 -0.00001 0.00000 2.12595 A23 2.12686 0.00001 -0.00001 0.00005 0.00004 2.12689 A24 2.03037 0.00000 0.00001 -0.00004 -0.00003 2.03034 D1 2.00907 0.00000 0.00018 0.00012 0.00030 2.00937 D2 -1.11432 -0.00001 0.00007 -0.00004 0.00003 -1.11429 D3 -2.17250 0.00000 0.00020 0.00014 0.00034 -2.17216 D4 0.98729 -0.00001 0.00008 -0.00002 0.00007 0.98736 D5 -0.10587 0.00001 0.00025 0.00015 0.00040 -0.10548 D6 3.05392 0.00000 0.00013 -0.00001 0.00012 3.05404 D7 3.08757 0.00000 0.00006 -0.00003 0.00002 3.08759 D8 -1.06743 0.00000 0.00007 -0.00004 0.00003 -1.06740 D9 0.97718 0.00001 0.00004 0.00002 0.00006 0.97724 D10 0.97728 0.00000 0.00000 -0.00003 -0.00003 0.97725 D11 3.10547 0.00000 0.00001 -0.00003 -0.00003 3.10544 D12 -1.13311 0.00000 -0.00002 0.00003 0.00001 -1.13310 D13 -1.06731 0.00000 0.00002 -0.00010 -0.00008 -1.06739 D14 1.06089 0.00000 0.00004 -0.00011 -0.00008 1.06081 D15 3.10550 0.00000 0.00001 -0.00005 -0.00004 3.10545 D16 0.01836 -0.00002 -0.00022 -0.00024 -0.00046 0.01790 D17 -3.12655 0.00000 -0.00004 0.00004 0.00000 -3.12655 D18 3.14105 -0.00001 -0.00010 -0.00008 -0.00018 3.14087 D19 -0.00385 0.00001 0.00008 0.00020 0.00028 -0.00358 D20 2.00972 0.00000 0.00007 -0.00015 -0.00008 2.00964 D21 -1.11388 0.00000 0.00005 -0.00021 -0.00017 -1.11405 D22 -0.10511 0.00000 0.00008 -0.00016 -0.00008 -0.10519 D23 3.05447 0.00000 0.00005 -0.00022 -0.00017 3.05430 D24 -2.17179 0.00000 0.00006 -0.00015 -0.00009 -2.17188 D25 0.98779 0.00000 0.00003 -0.00022 -0.00018 0.98761 D26 -3.12657 0.00000 -0.00001 -0.00006 -0.00006 -3.12663 D27 0.01798 0.00000 -0.00004 -0.00005 -0.00009 0.01789 D28 -0.00367 0.00000 0.00002 0.00001 0.00004 -0.00363 D29 3.14089 0.00000 -0.00001 0.00002 0.00001 3.14089 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.370507D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5525 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3161 -DE/DX = 0.0 ! ! R6 R(2,9) 1.077 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5088 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.077 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.613 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3151 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.7664 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.9982 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6826 -DE/DX = 0.0 ! ! A7 A(1,2,6) 124.7586 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.5384 -DE/DX = 0.0 ! ! A9 A(6,2,9) 119.6948 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.3741 -DE/DX = 0.0 ! ! A11 A(1,3,10) 108.9959 -DE/DX = 0.0 ! ! A12 A(1,3,11) 108.768 -DE/DX = 0.0 ! ! A13 A(4,3,10) 110.3124 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.6179 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.6841 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.7592 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5355 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.6974 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8614 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.8079 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3305 -DE/DX = 0.0 ! ! A22 A(2,6,15) 121.8081 -DE/DX = 0.0 ! ! A23 A(2,6,16) 121.86 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3317 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 115.1114 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -63.846 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -124.475 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 56.5676 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) -6.066 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 174.9766 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 176.9046 -DE/DX = 0.0 ! ! D8 D(2,1,3,10) -61.1589 -DE/DX = 0.0 ! ! D9 D(2,1,3,11) 55.9885 -DE/DX = 0.0 ! ! D10 D(7,1,3,4) 55.9939 -DE/DX = 0.0 ! ! D11 D(7,1,3,10) 177.9304 -DE/DX = 0.0 ! ! D12 D(7,1,3,11) -64.9221 -DE/DX = 0.0 ! ! D13 D(8,1,3,4) -61.1522 -DE/DX = 0.0 ! ! D14 D(8,1,3,10) 60.7843 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 177.9318 -DE/DX = 0.0 ! ! D16 D(1,2,6,15) 1.0519 -DE/DX = 0.0 ! ! D17 D(1,2,6,16) -179.1379 -DE/DX = 0.0 ! ! D18 D(9,2,6,15) 179.969 -DE/DX = 0.0 ! ! D19 D(9,2,6,16) -0.2208 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) 115.1484 -DE/DX = 0.0 ! ! D21 D(1,3,4,12) -63.8207 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -6.0224 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 175.0085 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -124.4344 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 56.5964 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -179.1394 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) 1.0303 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) -0.2102 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 179.9595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076424 0.165602 0.036022 2 6 0 0.262920 0.013966 1.525575 3 6 0 1.405907 -0.076396 -0.728276 4 6 0 1.203727 0.001069 -2.221484 5 6 0 1.738541 0.913543 -3.004760 6 6 0 0.125300 0.986259 2.401822 7 1 0 -0.663202 -0.549872 -0.313755 8 1 0 -0.289459 1.158343 -0.198194 9 1 0 0.544464 -0.970202 1.860472 10 1 0 2.135246 0.658608 -0.408796 11 1 0 1.788436 -1.058357 -0.462278 12 1 0 0.556598 -0.750211 -2.641973 13 1 0 1.552127 0.932798 -4.061660 14 1 0 2.388204 1.678834 -2.621337 15 1 0 -0.153799 1.980690 2.105255 16 1 0 0.282641 0.829090 3.451912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508821 0.000000 3 C 1.552495 2.528720 0.000000 4 C 2.528679 3.863384 1.508824 0.000000 5 C 3.545194 4.848776 2.504597 1.316113 0.000000 6 C 2.504571 1.316093 3.544955 4.848563 5.642603 7 H 1.086874 2.135123 2.162688 2.725508 3.892488 8 H 1.083633 2.141518 2.163292 2.768139 3.471242 9 H 2.199484 1.077038 2.870990 4.247395 5.352083 10 H 2.163254 2.768205 1.083621 2.141477 2.638446 11 H 2.162721 2.725552 1.086890 2.135199 3.217933 12 H 2.870704 4.247195 2.199452 1.077038 2.072844 13 H 4.422362 5.807193 3.485872 2.091828 1.073387 14 H 3.833504 4.948281 2.762140 2.092310 1.074591 15 H 2.762114 2.092292 3.833169 4.947974 5.552657 16 H 3.485835 2.091792 4.422172 5.807017 6.619320 6 7 8 9 10 6 C 0.000000 7 H 3.218042 0.000000 8 H 2.638507 1.752438 0.000000 9 H 2.072799 2.522379 3.076400 0.000000 10 H 3.470852 3.049717 2.484609 3.214527 0.000000 11 H 3.892241 2.508215 3.049777 2.636362 1.752457 12 H 5.351749 2.636029 3.214101 4.507832 3.076359 13 H 6.619312 4.599216 4.285870 6.301463 3.709262 14 H 5.552704 4.427544 3.648617 5.522986 2.449528 15 H 1.074589 3.537633 2.449599 3.042245 3.648024 16 H 1.073381 4.120244 3.709310 2.416337 4.285590 11 12 13 14 15 11 H 0.000000 12 H 2.522587 0.000000 13 H 4.120205 2.416425 0.000000 14 H 3.537438 3.042280 1.824863 0.000000 15 H 4.427224 5.522559 6.483757 5.375273 0.000000 16 H 4.598996 6.301165 7.620769 6.483812 1.824870 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 -0.558228 -0.309022 -0.539352 2 6 0 -1.929711 -0.346728 0.088464 3 6 0 0.558168 -0.308521 0.539491 4 6 0 1.929624 -0.346712 -0.088361 5 6 0 2.821375 0.617409 -0.002312 6 6 0 -2.821225 0.617556 0.002101 7 1 0 -0.425846 -1.177630 -1.179109 8 1 0 -0.451670 0.574486 -1.157672 9 1 0 -2.157003 -1.234369 0.654541 10 1 0 0.451606 0.575589 1.156929 11 1 0 0.425795 -1.176525 1.180096 12 1 0 2.156724 -1.234673 -0.654012 13 1 0 3.780148 0.546681 -0.479714 14 1 0 2.630326 1.517791 0.552265 15 1 0 -2.630084 1.517586 -0.553016 16 1 0 -3.780011 0.547175 0.479514 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4142958 1.4220185 1.3774930 ********************************************************************** 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 -- -11.17262 -11.17240 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05386 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51607 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27886 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43974 0.51376 0.52701 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94996 0.97508 0.99923 1.01454 1.02000 Alpha virt. eigenvalues -- 1.08621 1.10571 1.12084 1.12152 1.12705 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47146 1.62023 1.64194 1.73403 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99835 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464822 0.272581 0.233716 -0.081836 0.000820 -0.079773 2 C 0.272581 5.269478 -0.081830 0.004568 -0.000035 0.545275 3 C 0.233716 -0.081830 5.464816 0.272564 -0.079759 0.000817 4 C -0.081836 0.004568 0.272564 5.269476 0.545296 -0.000035 5 C 0.000820 -0.000035 -0.079759 0.545296 5.194356 0.000000 6 C -0.079773 0.545275 0.000817 -0.000035 0.000000 5.194380 7 H 0.385490 -0.048115 -0.050092 0.000340 0.000192 0.000968 8 H 0.389215 -0.047372 -0.042657 0.000415 0.000842 0.001735 9 H -0.040292 0.397892 -0.000069 -0.000063 0.000000 -0.040758 10 H -0.042663 0.000414 0.389211 -0.047381 0.001736 0.000844 11 H -0.050088 0.000341 0.385494 -0.048107 0.000964 0.000192 12 H -0.000071 -0.000063 -0.040299 0.397884 -0.040750 0.000000 13 H -0.000068 0.000001 0.002631 -0.051327 0.396082 0.000000 14 H 0.000054 -0.000002 -0.001869 -0.054732 0.399768 0.000000 15 H -0.001869 -0.054734 0.000055 -0.000002 0.000000 0.399770 16 H 0.002631 -0.051331 -0.000068 0.000001 0.000000 0.396086 7 8 9 10 11 12 1 C 0.385490 0.389215 -0.040292 -0.042663 -0.050088 -0.000071 2 C -0.048115 -0.047372 0.397892 0.000414 0.000341 -0.000063 3 C -0.050092 -0.042657 -0.000069 0.389211 0.385494 -0.040299 4 C 0.000340 0.000415 -0.000063 -0.047381 -0.048107 0.397884 5 C 0.000192 0.000842 0.000000 0.001736 0.000964 -0.040750 6 C 0.000968 0.001735 -0.040758 0.000844 0.000192 0.000000 7 H 0.512199 -0.022518 -0.000489 0.003074 -0.000965 0.001577 8 H -0.022518 0.488034 0.002134 -0.001120 0.003074 0.000191 9 H -0.000489 0.002134 0.460077 0.000191 0.001576 0.000002 10 H 0.003074 -0.001120 0.000191 0.488043 -0.022514 0.002134 11 H -0.000965 0.003074 0.001576 -0.022514 0.512172 -0.000487 12 H 0.001577 0.000191 0.000002 0.002134 -0.000487 0.460079 13 H 0.000000 -0.000009 0.000000 0.000057 -0.000062 -0.002133 14 H 0.000004 0.000054 0.000000 0.002200 0.000058 0.002314 15 H 0.000057 0.002200 0.002314 0.000054 0.000004 0.000000 16 H -0.000062 0.000057 -0.002133 -0.000009 0.000000 0.000000 13 14 15 16 1 C -0.000068 0.000054 -0.001869 0.002631 2 C 0.000001 -0.000002 -0.054734 -0.051331 3 C 0.002631 -0.001869 0.000055 -0.000068 4 C -0.051327 -0.054732 -0.000002 0.000001 5 C 0.396082 0.399768 0.000000 0.000000 6 C 0.000000 0.000000 0.399770 0.396086 7 H 0.000000 0.000004 0.000057 -0.000062 8 H -0.000009 0.000054 0.002200 0.000057 9 H 0.000000 0.000000 0.002314 -0.002133 10 H 0.000057 0.002200 0.000054 -0.000009 11 H -0.000062 0.000058 0.000004 0.000000 12 H -0.002133 0.002314 0.000000 0.000000 13 H 0.466460 -0.021613 0.000000 0.000000 14 H -0.021613 0.468199 0.000000 0.000000 15 H 0.000000 0.000000 0.468198 -0.021611 16 H 0.000000 0.000000 -0.021611 0.466460 Mulliken atomic charges: 1 1 C -0.452670 2 C -0.207067 3 C -0.452662 4 C -0.207061 5 C -0.419511 6 C -0.419501 7 H 0.218339 8 H 0.225726 9 H 0.219619 10 H 0.225729 11 H 0.218348 12 H 0.219620 13 H 0.209981 14 H 0.205565 15 H 0.205564 16 H 0.209980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008605 2 C 0.012552 3 C -0.008586 4 C 0.012560 5 C -0.003965 6 C -0.003957 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): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1931 YY= -37.1312 ZZ= -40.7043 XY= -0.0001 XZ= -1.8695 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1835 YY= 1.8783 ZZ= -1.6948 XY= -0.0001 XZ= -1.8695 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0823 ZZZ= 0.0003 XYY= 0.0020 XXY= 4.8076 XXZ= -0.0011 XZZ= -0.0030 YZZ= -0.7231 YYZ= -0.0004 XYZ= 5.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3103 YYYY= -120.6501 ZZZZ= -94.9185 XXXY= -0.0070 XXXZ= -41.5786 YYYX= 0.0032 YYYZ= 0.0007 ZZZX= -1.2346 ZZZY= -0.0056 XXYY= -185.2525 XXZZ= -198.7051 YYZZ= -33.6464 XXYZ= -0.0040 YYXZ= 1.9409 ZZXY= -0.0017 N-N= 2.132951914673D+02 E-N=-9.647709921541D+02 KE= 2.312828512433D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 C,4,B4,3,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,6,D4,0 H,1,B7,2,A6,6,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,1,A8,2,D7,0 H,3,B10,1,A9,2,D8,0 H,4,B11,3,A10,1,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,2,A13,1,D12,0 H,6,B15,2,A14,1,D13,0 Variables: B1=1.50882127 B2=1.55249494 B3=1.50882363 B4=1.31611336 B5=1.3160932 B6=1.08687383 B7=1.08363309 B8=1.0770378 B9=1.0836213 B10=1.08688965 B11=1.07703755 B12=1.07338665 B13=1.07459069 B14=1.07458945 B15=1.07338145 A1=111.3769168 A2=111.37406918 A3=124.75916064 A4=124.75863338 A5=109.61301136 A6=110.31513727 A7=115.53844242 A8=108.99594929 A9=108.76804369 A10=115.53549566 A11=121.86141782 A12=121.80788684 A13=121.80806314 A14=121.86000941 D1=176.90457715 D2=115.14842381 D3=115.11138611 D4=-124.47498022 D5=-6.06604934 D6=-63.84600213 D7=-61.15894958 D8=55.98851112 D9=-63.8207114 D10=-179.13940867 D11=1.03031075 D12=1.0519356 D13=-179.13787134 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||anti 1 optimisation||0,1|C,0.0764236896,0.16560239 43,0.0360219446|C,0.2629202968,0.0139663882,1.5255746208|C,1.405906915 2,-0.0763964335,-0.7282760658|C,1.2037273647,0.0010693985,-2.221484435 |C,1.7385408776,0.9135431723,-3.0047599249|C,0.125299765,0.9862586108, 2.4018221448|H,-0.6632022081,-0.5498724691,-0.3137550934|H,-0.28945874 86,1.1583428629,-0.198193923|H,0.5444644638,-0.9702019055,1.8604717264 |H,2.1352463768,0.6586079295,-0.4087957868|H,1.7884356169,-1.058356743 2,-0.4622782357|H,0.5565979492,-0.7502113608,-2.6419729964|H,1.5521265 556,0.9327976411,-4.0616600418|H,2.3882038113,1.6788338518,-2.62133667 27|H,-0.1537990143,1.9806902283,2.1052549412|H,0.2826406278,0.82908987 64,3.4519124129||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|RM SD=3.324e-009|RMSF=1.272e-005|Thermal=0.|Dipole=-0.0164129,-0.0777405, -0.0038216|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:12:43 2011.