Entering Link 1 = C:\G03W\l1.exe PID= 5108. 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 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 2\ChairTSOptFreq2.chk ----------------------------------------------------------- # opt=(calcfc,modredundant) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/10=4,18=120,38=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28249 -1.24294 0. H -0.055 -0.46613 0.66308 C 0.65399 -0.88036 -1.28786 C 0.318 -2.54235 0.48819 H 0.60817 0.13916 -1.6167 H 0.9988 -1.6132 -1.9932 H 0.01997 -2.77044 1.49259 H 0.64603 -3.35821 -0.12842 C -1.38043 -2.53492 -1.28791 H -1.02618 -3.32291 -1.92867 C -1.73872 -2.86743 0.01176 C -1.44938 -1.25207 -1.81481 H -1.66685 -3.87516 0.37093 H -2.09907 -2.12229 0.69611 H -1.16032 -1.04718 -2.82681 H -1.79528 -0.42623 -1.22171 The following ModRedundant input section has been read: B 4 11 2.2000 F B 3 12 F Iteration 1 RMS(Cart)= 0.00474003 RMS(Int)= 0.01233664 Iteration 2 RMS(Cart)= 0.00005417 RMS(Int)= 0.01233652 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.01233652 Iteration 1 RMS(Cart)= 0.00331219 RMS(Int)= 0.00862696 Iteration 2 RMS(Cart)= 0.00231789 RMS(Int)= 0.00949284 Iteration 3 RMS(Cart)= 0.00162472 RMS(Int)= 0.01093908 Iteration 4 RMS(Cart)= 0.00114012 RMS(Int)= 0.01222521 Iteration 5 RMS(Cart)= 0.00080070 RMS(Int)= 0.01322120 Iteration 6 RMS(Cart)= 0.00056265 RMS(Int)= 0.01395585 Iteration 7 RMS(Cart)= 0.00039554 RMS(Int)= 0.01448622 Iteration 8 RMS(Cart)= 0.00027816 RMS(Int)= 0.01486494 Iteration 9 RMS(Cart)= 0.00019566 RMS(Int)= 0.01513372 Iteration 10 RMS(Cart)= 0.00013766 RMS(Int)= 0.01532379 Iteration 11 RMS(Cart)= 0.00009687 RMS(Int)= 0.01545788 Iteration 12 RMS(Cart)= 0.00006817 RMS(Int)= 0.01555234 Iteration 13 RMS(Cart)= 0.00004799 RMS(Int)= 0.01561883 Iteration 14 RMS(Cart)= 0.00003378 RMS(Int)= 0.01566560 Iteration 15 RMS(Cart)= 0.00002378 RMS(Int)= 0.01569848 Iteration 16 RMS(Cart)= 0.00001675 RMS(Int)= 0.01572159 Iteration 17 RMS(Cart)= 0.00001179 RMS(Int)= 0.01573783 Iteration 18 RMS(Cart)= 0.00000831 RMS(Int)= 0.01574925 Iteration 19 RMS(Cart)= 0.00000585 RMS(Int)= 0.01575727 Iteration 20 RMS(Cart)= 0.00000412 RMS(Int)= 0.01576291 Iteration 21 RMS(Cart)= 0.00000290 RMS(Int)= 0.01576687 Iteration 22 RMS(Cart)= 0.00000205 RMS(Int)= 0.01576965 Iteration 23 RMS(Cart)= 0.00000144 RMS(Int)= 0.01577161 Iteration 24 RMS(Cart)= 0.00000102 RMS(Int)= 0.01577298 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.01577395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.374 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4757 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6182 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5115 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6327 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.5497 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0748 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0724 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6259 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(3,15) 2.3789 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4931 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0628 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.0604 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4817 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R19 R(4,13) 2.4208 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.491 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.4862 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.6517 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.4824 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.3273 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.476 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.4677 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3776 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3835 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0605 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.0599 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.0746 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9296 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9284 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1401 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 121.6456 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.7352 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 117.6192 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 121.1697 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 121.3134 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 117.3596 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8788 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.8805 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 124.2385 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 121.1132 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 121.0124 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.718 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 121.5861 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 120.8093 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 117.6046 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 0.1902 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -179.805 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) -179.2884 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 0.7164 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 2.532 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 177.852 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -177.9893 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -2.6693 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 2.5483 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 177.8989 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -178.0057 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -2.6551 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 0.2405 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -179.7928 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -179.2055 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 0.7612 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289624 -1.248200 0.002892 2 1 0 -0.054513 -0.474888 0.666648 3 6 0 0.653141 -0.885175 -1.281776 4 6 0 0.350129 -2.532407 0.487583 5 1 0 0.600269 0.135035 -1.615765 6 1 0 0.999572 -1.620078 -1.981666 7 1 0 0.028846 -2.763812 1.473833 8 1 0 0.649165 -3.340967 -0.129844 9 6 0 -1.388787 -2.536123 -1.282941 10 1 0 -1.029006 -3.324954 -1.919584 11 6 0 -1.768908 -2.866056 -0.000610 12 6 0 -1.450138 -1.257753 -1.808462 13 1 0 -1.671649 -3.857951 0.361688 14 1 0 -2.099528 -2.123110 0.679191 15 1 0 -1.153784 -1.050356 -2.820308 16 1 0 -1.798253 -0.435859 -1.214324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075645 0.000000 3 C 1.383584 2.113164 0.000000 4 C 1.373963 2.104563 2.436354 0.000000 5 H 2.151718 2.451561 1.074790 3.406155 0.000000 6 H 2.140278 3.071826 1.072353 2.711330 1.836776 7 H 2.128087 2.428513 3.392994 1.062761 4.274981 8 H 2.127572 3.056791 2.712540 1.060380 3.780601 9 C 2.475717 3.135263 2.625852 2.481652 3.346969 10 H 3.122116 3.970027 3.031326 2.885238 3.836453 11 C 2.618210 3.016964 3.381065 2.199994 4.150696 12 C 2.511546 2.947340 2.199999 3.183948 2.486194 13 H 3.284224 3.762081 4.116190 2.420848 5.001587 14 H 2.632659 2.626572 3.599314 2.490996 4.201779 15 H 3.176953 3.701138 2.378937 3.924331 2.435729 16 H 2.549655 2.565192 2.493144 3.450732 2.497996 6 7 8 9 10 6 H 0.000000 7 H 3.767083 0.000000 8 H 2.552154 1.813749 0.000000 9 C 2.651719 3.108268 2.476015 0.000000 10 H 2.650582 3.598502 2.453504 1.075645 0.000000 11 C 3.625124 2.327306 2.467654 1.377578 2.107251 12 C 2.482410 3.902444 3.400678 1.383534 2.112586 13 H 4.199381 2.307746 2.427973 2.128860 2.429255 14 H 4.115534 2.360494 3.113362 2.127368 3.056809 15 H 2.380094 4.772232 3.966878 2.150867 2.449627 16 H 3.133530 3.997980 3.950392 2.140906 3.071808 11 12 13 14 15 11 C 0.000000 12 C 2.440611 0.000000 13 H 1.060460 3.394061 0.000000 14 H 1.059910 2.712742 1.814818 0.000000 15 H 3.409669 1.074556 4.275029 3.780440 0.000000 16 H 2.716583 1.072238 3.769689 2.554013 1.836336 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 0.589661 -1.019617 0.392094 2 1 0 0.660343 -1.195572 1.450893 3 6 0 1.636728 -0.359873 -0.226528 4 6 0 -0.530031 -1.473290 -0.262311 5 1 0 2.499972 -0.031754 0.323310 6 1 0 1.611731 -0.158140 -1.279438 7 1 0 -1.321504 -1.947072 0.265479 8 1 0 -0.670868 -1.299567 -1.298840 9 6 0 -0.601002 1.003883 -0.393363 10 1 0 -0.687458 1.148863 -1.455680 11 6 0 -1.631680 0.359447 0.254809 12 6 0 0.533083 1.486391 0.235288 13 1 0 -2.464918 -0.018521 -0.281316 14 1 0 -1.583401 0.160947 1.294846 15 1 0 1.306387 1.994500 -0.311062 16 1 0 0.669158 1.364670 1.291868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905800 4.1270084 2.5689899 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 233.7807813880 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) = -231.555847666 A.U. after 14 cycles Convg = 0.1686D-08 -V/T = 2.0006 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 67.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17460 -11.17169 -11.16452 -11.16154 -11.15230 Alpha occ. eigenvalues -- -11.15058 -1.10902 -1.02887 -0.95787 -0.87344 Alpha occ. eigenvalues -- -0.76273 -0.76220 -0.65559 -0.64009 -0.61930 Alpha occ. eigenvalues -- -0.58559 -0.54496 -0.51754 -0.50493 -0.49825 Alpha occ. eigenvalues -- -0.49539 -0.28792 -0.27470 Alpha virt. eigenvalues -- 0.13162 0.20211 0.26629 0.27140 0.27505 Alpha virt. eigenvalues -- 0.29748 0.33309 0.33773 0.37017 0.37626 Alpha virt. eigenvalues -- 0.38514 0.39066 0.43416 0.52922 0.55827 Alpha virt. eigenvalues -- 0.57548 0.62125 0.88558 0.89152 0.91514 Alpha virt. eigenvalues -- 0.94654 0.95473 1.00994 1.05086 1.05494 Alpha virt. eigenvalues -- 1.06734 1.09112 1.12789 1.14476 1.18836 Alpha virt. eigenvalues -- 1.22017 1.30354 1.30896 1.33156 1.35499 Alpha virt. eigenvalues -- 1.35980 1.37619 1.42370 1.42446 1.43724 Alpha virt. eigenvalues -- 1.49551 1.55768 1.59836 1.65025 1.73626 Alpha virt. eigenvalues -- 1.81247 1.83932 2.12660 2.23589 2.26556 Alpha virt. eigenvalues -- 2.75704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389567 0.405921 0.456973 0.477384 -0.045988 -0.052669 2 H 0.405921 0.451956 -0.038451 -0.038726 -0.001389 0.001876 3 C 0.456973 -0.038451 5.345066 -0.098954 0.392077 0.398684 4 C 0.477384 -0.038726 -0.098954 5.390857 0.002479 0.002103 5 H -0.045988 -0.001389 0.392077 0.002479 0.451136 -0.020164 6 H -0.052669 0.001876 0.398684 0.002103 -0.020164 0.458857 7 H -0.048185 -0.001593 0.002654 0.395518 -0.000047 0.000011 8 H -0.052835 0.001978 0.001638 0.402463 0.000011 0.001440 9 C -0.135592 0.001111 -0.056419 -0.083103 0.000870 -0.002121 10 H 0.001149 0.000007 0.000558 0.000189 0.000004 0.000649 11 C -0.059554 0.000436 -0.011932 0.028256 0.000026 0.000327 12 C -0.077521 0.000557 0.048424 -0.024110 -0.005974 -0.011797 13 H 0.000988 0.000009 0.000028 -0.006445 0.000000 -0.000001 14 H -0.001676 0.000716 0.000338 -0.010807 0.000000 0.000009 15 H 0.000321 0.000007 -0.008316 0.000186 -0.000987 -0.000705 16 H -0.003583 0.000546 -0.012103 0.000690 -0.000264 0.000742 7 8 9 10 11 12 1 C -0.048185 -0.052835 -0.135592 0.001149 -0.059554 -0.077521 2 H -0.001593 0.001978 0.001111 0.000007 0.000436 0.000557 3 C 0.002654 0.001638 -0.056419 0.000558 -0.011932 0.048424 4 C 0.395518 0.402463 -0.083103 0.000189 0.028256 -0.024110 5 H -0.000047 0.000011 0.000870 0.000004 0.000026 -0.005974 6 H 0.000011 0.001440 -0.002121 0.000649 0.000327 -0.011797 7 H 0.455060 -0.020885 0.000109 0.000023 -0.008040 0.000178 8 H -0.020885 0.462237 -0.004289 0.000683 -0.013284 0.000760 9 C 0.000109 -0.004289 5.395733 0.405617 0.471559 0.463342 10 H 0.000023 0.000683 0.405617 0.452205 -0.039844 -0.037710 11 C -0.008040 -0.013284 0.471559 -0.039844 5.352637 -0.097207 12 C 0.000178 0.000760 0.463342 -0.037710 -0.097207 5.379132 13 H -0.001490 -0.000225 -0.048422 -0.001459 0.393328 0.002606 14 H -0.000677 0.000816 -0.051935 0.001950 0.398946 0.001741 15 H 0.000000 -0.000007 -0.046383 -0.001424 0.002472 0.394423 16 H -0.000006 0.000009 -0.053416 0.001904 0.001879 0.401107 13 14 15 16 1 C 0.000988 -0.001676 0.000321 -0.003583 2 H 0.000009 0.000716 0.000007 0.000546 3 C 0.000028 0.000338 -0.008316 -0.012103 4 C -0.006445 -0.010807 0.000186 0.000690 5 H 0.000000 0.000000 -0.000987 -0.000264 6 H -0.000001 0.000009 -0.000705 0.000742 7 H -0.001490 -0.000677 0.000000 -0.000006 8 H -0.000225 0.000816 -0.000007 0.000009 9 C -0.048422 -0.051935 -0.046383 -0.053416 10 H -0.001459 0.001950 -0.001424 0.001904 11 C 0.393328 0.398946 0.002472 0.001879 12 C 0.002606 0.001741 0.394423 0.401107 13 H 0.451326 -0.020742 -0.000047 0.000015 14 H -0.020742 0.454944 0.000006 0.001447 15 H -0.000047 0.000006 0.454079 -0.019912 16 H 0.000015 0.001447 -0.019912 0.463499 Mulliken atomic charges: 1 1 C -0.254701 2 H 0.215040 3 C -0.420264 4 C -0.437980 5 H 0.228210 6 H 0.222757 7 H 0.227372 8 H 0.219489 9 C -0.256661 10 H 0.215501 11 C -0.420005 12 C -0.437953 13 H 0.230532 14 H 0.224926 15 H 0.226290 16 H 0.217447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039660 2 H 0.000000 3 C 0.030703 4 C 0.008881 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041161 10 H 0.000000 11 C 0.035452 12 C 0.005785 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.180453 2 H 0.026716 3 C 0.045229 4 C -0.063499 5 H 0.048588 6 H 0.022565 7 H 0.071246 8 H 0.029856 9 C -0.172501 10 H 0.027177 11 C 0.018006 12 C -0.048069 13 H 0.059481 14 H 0.031247 15 H 0.061761 16 H 0.022650 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.153737 2 H 0.000000 3 C 0.116382 4 C 0.037603 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.145324 10 H 0.000000 11 C 0.108734 12 C 0.036342 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 556.5633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0255 Y= -0.0038 Z= 0.0055 Tot= 0.0264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2135 YY= -45.5008 ZZ= -35.9055 XY= 4.9029 XZ= 0.4209 YZ= -1.1705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3265 YY= -5.9609 ZZ= 3.6344 XY= 4.9029 XZ= 0.4209 YZ= -1.1705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2451 YYY= 0.4337 ZZZ= 0.0450 XYY= 0.1228 XXY= -0.4064 XXZ= 0.0632 XZZ= -0.0520 YZZ= 0.0529 YYZ= 0.1590 XYZ= -0.0824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9395 YYYY= -358.4670 ZZZZ= -91.3084 XXXY= 20.7779 XXXZ= 5.3693 YYYX= 19.8616 YYYZ= -6.6295 ZZZX= 0.8215 ZZZY= -2.4544 XXYY= -116.3155 XXZZ= -71.5738 YYZZ= -69.3576 XXYZ= -2.3659 YYXZ= -0.8451 ZZXY= 2.4326 N-N= 2.337807813880D+02 E-N=-1.005899195833D+03 KE= 2.314131911234D+02 Exact polarizability: 80.028 1.756 70.244 -3.507 5.269 53.191 Approx polarizability: 79.370 5.423 65.277 -2.547 3.567 49.942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.084387485 0.018957216 0.030733277 2 1 -0.000534244 0.000171824 -0.000504834 3 6 -0.042578588 -0.006234769 0.010011014 4 6 -0.030679486 0.021342050 -0.004061648 5 1 0.008606359 -0.001016227 0.003517035 6 1 0.011308259 0.003326054 0.003107216 7 1 0.012869641 0.000416344 0.011900988 8 1 0.015310934 -0.005304219 0.000454909 9 6 -0.085343099 -0.015766430 -0.034099099 10 1 0.000446127 0.000140104 0.000151618 11 6 0.042052605 0.007536620 -0.022448696 12 6 0.033624255 -0.012308961 0.005637945 13 1 -0.010947141 -0.010510169 -0.000026067 14 1 -0.014661180 0.003604256 0.003111668 15 1 -0.013275382 -0.002766492 -0.001950696 16 1 -0.010586545 -0.001587199 -0.005534630 ------------------------------------------------------------------- Cartesian Forces: Max 0.085343099 RMS 0.023155341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033227282 RMS 0.009082736 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01140 0.01423 0.01455 0.01697 0.01733 Eigenvalues --- 0.02136 0.02199 0.02293 0.02313 0.02756 Eigenvalues --- 0.02773 0.03588 0.04137 0.04196 0.07293 Eigenvalues --- 0.10622 0.10887 0.10963 0.12271 0.12311 Eigenvalues --- 0.12473 0.12638 0.15251 0.15506 0.17869 Eigenvalues --- 0.17937 0.28354 0.36521 0.37519 0.37689 Eigenvalues --- 0.38917 0.38998 0.39306 0.40210 0.40812 Eigenvalues --- 0.40852 0.41969 0.46768 0.48591 0.50843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.60235400D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03081528 RMS(Int)= 0.00068421 Iteration 2 RMS(Cart)= 0.00062330 RMS(Int)= 0.00043474 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00043474 Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00001577 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00001996 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00002235 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002421 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002560 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00002 0.00000 -0.00010 -0.00010 2.03258 R2 2.61459 -0.01826 0.00000 -0.01039 -0.01064 2.60395 R3 2.59641 -0.01592 0.00000 -0.00690 -0.00720 2.58921 R4 4.67843 0.03323 0.00000 0.14877 0.14878 4.82721 R5 4.94770 0.00362 0.00000 0.04388 0.04412 4.99182 R6 4.74614 0.01059 0.00000 0.07768 0.07786 4.82400 R7 4.97500 0.00169 0.00000 0.02572 0.02616 5.00117 R8 4.81815 0.00407 0.00000 0.04675 0.04721 4.86536 R9 2.03106 -0.00531 0.00000 -0.00395 -0.00373 2.02733 R10 2.02645 0.00132 0.00000 -0.00109 -0.00106 2.02540 R11 4.96214 0.00272 0.00000 0.04141 0.04156 5.00370 R12 4.15740 -0.00265 0.00000 0.00000 0.00001 4.15740 R13 4.49554 0.01108 0.00000 0.06890 0.06843 4.56397 R14 4.71136 -0.00655 0.00000 -0.00946 -0.00980 4.70156 R15 2.00833 0.00216 0.00000 0.00244 0.00265 2.01098 R16 2.00383 0.00965 0.00000 0.00651 0.00658 2.01041 R17 4.68964 0.01268 0.00000 0.08435 0.08453 4.77417 R18 4.15739 -0.00390 0.00000 0.00000 0.00001 4.15740 R19 4.57474 0.00981 0.00000 0.05375 0.05320 4.62794 R20 4.70730 -0.00489 0.00000 -0.00285 -0.00312 4.70418 R21 4.69823 0.00605 0.00000 0.03705 0.03660 4.73483 R22 5.01102 0.00060 0.00000 0.02222 0.02272 5.03374 R23 4.69107 -0.00455 0.00000 -0.00061 -0.00092 4.69016 R24 4.39797 0.01421 0.00000 0.08257 0.08203 4.48000 R25 4.67899 0.00644 0.00000 0.05709 0.05758 4.73657 R26 4.66319 -0.00640 0.00000 -0.00587 -0.00622 4.65697 R27 2.03267 -0.00004 0.00000 -0.00002 -0.00002 2.03265 R28 2.60325 -0.01925 0.00000 -0.00920 -0.00944 2.59381 R29 2.61450 -0.01812 0.00000 -0.01095 -0.01123 2.60327 R30 2.00398 0.00472 0.00000 0.00518 0.00542 2.00940 R31 2.00294 0.01104 0.00000 0.00732 0.00735 2.01029 R32 2.03062 -0.00664 0.00000 -0.00530 -0.00510 2.02552 R33 2.02624 0.00125 0.00000 -0.00114 -0.00108 2.02515 A1 2.05826 0.00136 0.00000 0.00635 0.00645 2.06471 A2 2.05824 0.00221 0.00000 0.00739 0.00749 2.06573 A3 2.16665 -0.00350 0.00000 -0.01345 -0.01424 2.15241 A4 2.12312 -0.00137 0.00000 0.00306 0.00256 2.12567 A5 2.10723 0.00215 0.00000 -0.00329 -0.00428 2.10295 A6 2.05284 -0.00077 0.00000 0.00024 -0.00027 2.05258 A7 2.11481 0.00151 0.00000 0.01025 0.00972 2.12453 A8 2.11732 -0.00164 0.00000 -0.00802 -0.00901 2.10831 A9 2.04831 0.00109 0.00000 0.00251 0.00198 2.05029 A10 2.05737 0.00170 0.00000 0.00647 0.00658 2.06395 A11 2.05740 0.00162 0.00000 0.00715 0.00726 2.06466 A12 2.16837 -0.00324 0.00000 -0.01331 -0.01412 2.15425 A13 2.11382 -0.00035 0.00000 0.00756 0.00696 2.12078 A14 2.11207 0.00179 0.00000 -0.00316 -0.00425 2.10782 A15 2.05457 -0.00035 0.00000 0.00067 0.00001 2.05457 A16 2.12208 0.00003 0.00000 0.00545 0.00501 2.12709 A17 2.10852 -0.00038 0.00000 -0.00602 -0.00688 2.10164 A18 2.05259 0.00035 0.00000 0.00053 0.00011 2.05270 D1 0.00332 0.00850 0.00000 0.03436 0.03443 0.03775 D2 -3.13819 -0.00828 0.00000 -0.03495 -0.03506 3.10994 D3 -3.12917 -0.00213 0.00000 -0.00374 -0.00315 -3.13233 D4 0.01250 -0.01891 0.00000 -0.07304 -0.07264 -0.06014 D5 0.04419 -0.00760 0.00000 -0.04042 -0.04061 0.00358 D6 3.10410 0.00669 0.00000 0.03014 0.03029 3.13439 D7 -3.10650 0.00303 0.00000 -0.00233 -0.00301 -3.10951 D8 -0.04659 0.01732 0.00000 0.06823 0.06789 0.02130 D9 0.04448 -0.00810 0.00000 -0.03888 -0.03905 0.00543 D10 3.10492 0.00799 0.00000 0.03638 0.03652 3.14144 D11 -3.10679 0.00214 0.00000 -0.00078 -0.00146 -3.10824 D12 -0.04634 0.01822 0.00000 0.07447 0.07411 0.02777 D13 0.00420 0.00795 0.00000 0.03592 0.03603 0.04023 D14 -3.13798 -0.00720 0.00000 -0.02850 -0.02864 3.11657 D15 -3.12773 -0.00229 0.00000 -0.00217 -0.00157 -3.12929 D16 0.01329 -0.01744 0.00000 -0.06659 -0.06624 -0.05295 Item Value Threshold Converged? Maximum Force 0.033985 0.000450 NO RMS Force 0.009158 0.000300 NO Maximum Displacement 0.081921 0.001800 NO RMS Displacement 0.031087 0.001200 NO Predicted change in Energy=-1.712467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314113 -1.229847 0.027916 2 1 0 -0.012786 -0.451673 0.694614 3 6 0 0.644011 -0.886380 -1.265121 4 6 0 0.350539 -2.516464 0.497605 5 1 0 0.614833 0.130864 -1.604672 6 1 0 1.001519 -1.628693 -1.950617 7 1 0 0.062741 -2.757006 1.493474 8 1 0 0.661303 -3.316988 -0.130397 9 6 0 -1.413573 -2.552325 -1.310498 10 1 0 -1.072356 -3.344368 -1.953326 11 6 0 -1.758964 -2.866282 -0.019715 12 6 0 -1.450849 -1.271342 -1.815917 13 1 0 -1.690313 -3.861827 0.347504 14 1 0 -2.101347 -2.114259 0.650292 15 1 0 -1.186080 -1.055856 -2.831958 16 1 0 -1.806611 -0.460207 -1.212628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.377951 2.112088 0.000000 4 C 1.370153 2.105750 2.418782 0.000000 5 H 2.146465 2.453563 1.072815 3.390836 0.000000 6 H 2.132182 3.067806 1.071795 2.684344 1.834460 7 H 2.131493 2.440992 3.383336 1.064163 4.271195 8 H 2.121736 3.056971 2.682490 1.063861 3.750111 9 C 2.554447 3.224193 2.647846 2.526384 3.376459 10 H 3.212291 4.062261 3.075914 2.952477 3.878841 11 C 2.641560 3.064270 3.353408 2.200000 4.138827 12 C 2.552750 3.007100 2.200003 3.185548 2.505563 13 H 3.323729 3.816246 4.111315 2.449001 5.006622 14 H 2.646503 2.669877 3.565597 2.489342 4.183667 15 H 3.234151 3.765417 2.415146 3.947223 2.481495 16 H 2.574639 2.618292 2.487957 3.436043 2.523183 6 7 8 9 10 6 H 0.000000 7 H 3.743816 0.000000 8 H 2.505850 1.819015 0.000000 9 C 2.663742 3.175477 2.506483 0.000000 10 H 2.691562 3.676122 2.515828 1.075634 0.000000 11 C 3.588910 2.370716 2.464362 1.372583 2.106857 12 C 2.481925 3.930677 3.389223 1.377591 2.111771 13 H 4.184997 2.367926 2.460759 2.130809 2.437919 14 H 4.077778 2.409845 3.112598 2.123589 3.057910 15 H 2.427034 4.812778 3.977936 2.146163 2.454021 16 H 3.129789 4.011577 3.927216 2.130966 3.066945 11 12 13 14 15 11 C 0.000000 12 C 2.421799 0.000000 13 H 1.063330 3.383540 0.000000 14 H 1.063802 2.686232 1.820610 0.000000 15 H 3.393310 1.071857 4.270445 3.752865 0.000000 16 H 2.685984 1.071664 3.744136 2.508631 1.833599 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 0.753951 -0.962394 0.380948 2 1 0 0.874843 -1.156863 1.431886 3 6 0 1.656058 -0.123240 -0.236119 4 6 0 -0.307352 -1.535488 -0.269066 5 1 0 2.483679 0.305657 0.294938 6 1 0 1.585915 0.071904 -1.287662 7 1 0 -1.005450 -2.157267 0.239355 8 1 0 -0.467637 -1.364010 -1.306710 9 6 0 -0.761360 0.947187 -0.382290 10 1 0 -0.891913 1.112353 -1.437119 11 6 0 -1.651013 0.123753 0.261493 12 6 0 0.308055 1.547445 0.245244 13 1 0 -2.449054 -0.347789 -0.259516 14 1 0 -1.559309 -0.067470 1.303941 15 1 0 0.981486 2.195377 -0.279686 16 1 0 0.457401 1.424536 1.299309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725803 4.0893053 2.5461885 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 233.2747933980 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) = -231.572963982 A.U. after 14 cycles Convg = 0.4666D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068862209 0.016418161 0.026526257 2 1 -0.000576729 0.000071409 -0.000402751 3 6 -0.038560894 -0.005074252 0.004219855 4 6 -0.030693525 0.012332414 -0.003507150 5 1 0.007299958 0.000145729 0.002412951 6 1 0.010189186 0.003256318 0.002126955 7 1 0.011552520 0.000361311 0.009830485 8 1 0.013432706 -0.003716464 0.002181966 9 6 -0.069753786 -0.014244407 -0.029115731 10 1 0.000517817 0.000131942 0.000181780 11 6 0.038290175 0.005697231 -0.012353680 12 6 0.032456708 -0.006139057 0.004876117 13 1 -0.009699958 -0.007830113 -0.000258332 14 1 -0.012503048 0.001173926 0.001717090 15 1 -0.011035148 -0.001879918 -0.003103550 16 1 -0.009778192 -0.000704232 -0.005332263 ------------------------------------------------------------------- Cartesian Forces: Max 0.069753786 RMS 0.019481965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025446210 RMS 0.006972188 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41451. Iteration 1 RMS(Cart)= 0.04351819 RMS(Int)= 0.00204873 Iteration 2 RMS(Cart)= 0.00193717 RMS(Int)= 0.00151921 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00151920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151920 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00006495 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00007134 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00008223 Iteration 4 RMS(Cart)= 0.00000909 RMS(Int)= 0.00009206 Iteration 5 RMS(Cart)= 0.00000644 RMS(Int)= 0.00009977 Iteration 6 RMS(Cart)= 0.00000457 RMS(Int)= 0.00010552 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00010972 Iteration 8 RMS(Cart)= 0.00000229 RMS(Int)= 0.00011274 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00011491 Iteration 10 RMS(Cart)= 0.00000115 RMS(Int)= 0.00011646 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00011756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 -0.00002 -0.00014 0.00000 -0.00014 2.03244 R2 2.60395 -0.01022 -0.01506 0.00000 -0.01598 2.58797 R3 2.58921 -0.00856 -0.01018 0.00000 -0.01125 2.57797 R4 4.82721 0.02545 0.21045 0.00000 0.21020 5.03740 R5 4.99182 0.00303 0.06241 0.00000 0.06317 5.05499 R6 4.82400 0.00871 0.11014 0.00000 0.11073 4.93472 R7 5.00117 0.00228 0.03701 0.00000 0.03874 5.03990 R8 4.86536 0.00463 0.06678 0.00000 0.06854 4.93391 R9 2.02733 -0.00277 -0.00528 0.00000 -0.00447 2.02286 R10 2.02540 0.00150 -0.00149 0.00000 -0.00134 2.02406 R11 5.00370 0.00232 0.05879 0.00000 0.05927 5.06298 R12 4.15740 -0.00456 0.00001 0.00000 0.00000 4.15740 R13 4.56397 0.00854 0.09679 0.00000 0.09514 4.65910 R14 4.70156 -0.00598 -0.01386 0.00000 -0.01520 4.68635 R15 2.01098 0.00180 0.00375 0.00000 0.00457 2.01555 R16 2.01041 0.00677 0.00930 0.00000 0.00962 2.02002 R17 4.77417 0.01025 0.11957 0.00000 0.12012 4.89429 R18 4.15740 -0.00527 0.00002 0.00000 0.00000 4.15740 R19 4.62794 0.00710 0.07525 0.00000 0.07326 4.70120 R20 4.70418 -0.00473 -0.00442 0.00000 -0.00551 4.69867 R21 4.73483 0.00404 0.05177 0.00000 0.05016 4.78499 R22 5.03374 0.00148 0.03214 0.00000 0.03402 5.06776 R23 4.69016 -0.00438 -0.00130 0.00000 -0.00245 4.68771 R24 4.48000 0.01106 0.11604 0.00000 0.11409 4.59410 R25 4.73657 0.00656 0.08144 0.00000 0.08330 4.81986 R26 4.65697 -0.00577 -0.00880 0.00000 -0.01021 4.64676 R27 2.03265 -0.00004 -0.00003 0.00000 -0.00003 2.03263 R28 2.59381 -0.01084 -0.01335 0.00000 -0.01422 2.57958 R29 2.60327 -0.00995 -0.01589 0.00000 -0.01687 2.58640 R30 2.00940 0.00350 0.00767 0.00000 0.00861 2.01801 R31 2.01029 0.00769 0.01040 0.00000 0.01058 2.02087 R32 2.02552 -0.00369 -0.00722 0.00000 -0.00647 2.01904 R33 2.02515 0.00146 -0.00153 0.00000 -0.00127 2.02388 A1 2.06471 0.00103 0.00912 0.00000 0.00942 2.07413 A2 2.06573 0.00157 0.01059 0.00000 0.01088 2.07661 A3 2.15241 -0.00280 -0.02015 0.00000 -0.02267 2.12974 A4 2.12567 -0.00103 0.00361 0.00000 0.00173 2.12741 A5 2.10295 0.00104 -0.00605 0.00000 -0.00940 2.09355 A6 2.05258 -0.00088 -0.00038 0.00000 -0.00206 2.05051 A7 2.12453 0.00109 0.01375 0.00000 0.01174 2.13627 A8 2.10831 -0.00154 -0.01274 0.00000 -0.01615 2.09216 A9 2.05029 0.00057 0.00281 0.00000 0.00107 2.05137 A10 2.06395 0.00125 0.00931 0.00000 0.00962 2.07358 A11 2.06466 0.00120 0.01027 0.00000 0.01060 2.07527 A12 2.15425 -0.00264 -0.01998 0.00000 -0.02257 2.13168 A13 2.12078 -0.00017 0.00984 0.00000 0.00757 2.12835 A14 2.10782 0.00085 -0.00601 0.00000 -0.00971 2.09811 A15 2.05457 -0.00062 0.00001 0.00000 -0.00217 2.05241 A16 2.12709 -0.00002 0.00708 0.00000 0.00540 2.13249 A17 2.10164 -0.00073 -0.00973 0.00000 -0.01270 2.08894 A18 2.05270 0.00000 0.00016 0.00000 -0.00123 2.05147 D1 0.03775 0.00769 0.04870 0.00000 0.04886 0.08661 D2 3.10994 -0.00750 -0.04959 0.00000 -0.04982 3.06012 D3 -3.13233 -0.00067 -0.00446 0.00000 -0.00247 -3.13479 D4 -0.06014 -0.01587 -0.10275 0.00000 -0.10115 -0.16129 D5 0.00358 -0.00736 -0.05744 0.00000 -0.05798 -0.05440 D6 3.13439 0.00635 0.04284 0.00000 0.04329 -3.10551 D7 -3.10951 0.00102 -0.00425 0.00000 -0.00656 -3.11607 D8 0.02130 0.01473 0.09603 0.00000 0.09471 0.11601 D9 0.00543 -0.00766 -0.05523 0.00000 -0.05573 -0.05030 D10 3.14144 0.00743 0.05166 0.00000 0.05198 -3.08977 D11 -3.10824 0.00048 -0.00206 0.00000 -0.00439 -3.11263 D12 0.02777 0.01557 0.10483 0.00000 0.10333 0.13109 D13 0.04023 0.00737 0.05097 0.00000 0.05124 0.09147 D14 3.11657 -0.00656 -0.04051 0.00000 -0.04094 3.07563 D15 -3.12929 -0.00077 -0.00222 0.00000 -0.00017 -3.12946 D16 -0.05295 -0.01470 -0.09369 0.00000 -0.09235 -0.14530 Item Value Threshold Converged? Maximum Force 0.026541 0.000450 NO RMS Force 0.006895 0.000300 NO Maximum Displacement 0.119435 0.001800 NO RMS Displacement 0.044778 0.001200 NO Predicted change in Energy=-1.828644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349182 -1.204286 0.062946 2 1 0 0.048219 -0.419168 0.733587 3 6 0 0.630215 -0.888727 -1.239730 4 6 0 0.350530 -2.492566 0.511699 5 1 0 0.634548 0.123422 -1.588151 6 1 0 1.003172 -1.641754 -1.903869 7 1 0 0.110341 -2.747026 1.519250 8 1 0 0.678559 -3.280283 -0.132157 9 6 0 -1.449050 -2.574808 -1.349100 10 1 0 -1.135559 -3.371239 -2.000542 11 6 0 -1.743859 -2.866307 -0.048526 12 6 0 -1.451452 -1.292020 -1.826269 13 1 0 -1.715760 -3.865625 0.326912 14 1 0 -2.103049 -2.101014 0.606396 15 1 0 -1.231446 -1.063999 -2.846637 16 1 0 -1.818413 -0.497254 -1.209254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075523 0.000000 3 C 1.369497 2.110258 0.000000 4 C 1.364202 2.107037 2.391240 0.000000 5 H 2.137841 2.455332 1.070449 3.366516 0.000000 6 H 2.118358 3.059874 1.071086 2.642876 1.830684 7 H 2.134927 2.457651 3.366826 1.066583 4.262652 8 H 2.111000 3.054967 2.636019 1.068949 3.702305 9 C 2.665679 3.350550 2.679212 2.589947 3.417451 10 H 3.340378 4.194224 3.140009 3.048259 3.939035 11 C 2.674988 3.132369 3.311498 2.200000 4.118949 12 C 2.611343 3.092531 2.200003 3.186620 2.532108 13 H 3.378815 3.892952 4.101206 2.487769 5.010380 14 H 2.667001 2.733631 3.514051 2.486429 4.154346 15 H 3.314172 3.856340 2.465492 3.977672 2.544737 16 H 2.610911 2.695375 2.479911 3.412809 2.558479 6 7 8 9 10 6 H 0.000000 7 H 3.706281 0.000000 8 H 2.434978 1.826028 0.000000 9 C 2.681745 3.269372 2.550562 0.000000 10 H 2.752205 3.785610 2.605793 1.075619 0.000000 11 C 3.533837 2.431092 2.458959 1.365055 2.106027 12 C 2.480628 3.968468 3.370483 1.368664 2.110288 13 H 4.161079 2.451036 2.507217 2.132219 2.449100 14 H 4.020069 2.479865 3.110222 2.115693 3.057063 15 H 2.493216 4.867642 3.991044 2.138343 2.459355 16 H 3.123093 4.028189 3.891049 2.114762 3.058140 11 12 13 14 15 11 C 0.000000 12 C 2.392541 0.000000 13 H 1.067885 3.365931 0.000000 14 H 1.069399 2.645167 1.828101 0.000000 15 H 3.367537 1.068432 4.260878 3.709249 0.000000 16 H 2.639178 1.070990 3.703548 2.439191 1.829413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112958 -0.642651 0.364418 2 1 0 1.347625 -0.801378 1.401957 3 6 0 1.560357 0.498195 -0.246996 4 6 0 0.304407 -1.536468 -0.274630 5 1 0 2.199731 1.195063 0.254439 6 1 0 1.401888 0.639648 -1.296808 7 1 0 -0.065975 -2.415220 0.203084 8 1 0 0.088708 -1.410810 -1.314023 9 6 0 -1.113012 0.629278 -0.365720 10 1 0 -1.345331 0.762889 -1.407417 11 6 0 -1.556244 -0.495562 0.268044 12 6 0 -0.308008 1.545515 0.255344 13 1 0 -2.162880 -1.221403 -0.227463 14 1 0 -1.379152 -0.628966 1.314206 15 1 0 0.030461 2.431575 -0.236472 16 1 0 -0.117822 1.458767 1.305736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6095037 3.9946556 2.5137707 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 232.7009831175 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) = -231.591153566 A.U. after 13 cycles Convg = 0.8230D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048320783 0.014657440 0.022543904 2 1 -0.000785985 -0.000097785 -0.000304685 3 6 -0.031471641 -0.002701638 -0.005499342 4 6 -0.028493127 -0.001575367 -0.001963496 5 1 0.005535149 0.001605761 0.000808042 6 1 0.008555988 0.003178085 0.000548438 7 1 0.009411935 0.000350965 0.006717264 8 1 0.010560666 -0.001812728 0.004820543 9 6 -0.049153838 -0.014250172 -0.023808226 10 1 0.000734499 0.000184866 0.000241631 11 6 0.030950098 0.002388839 0.003179968 12 6 0.029284662 0.004127227 0.003047246 13 1 -0.007765111 -0.003901729 -0.000648280 14 1 -0.009374457 -0.002280953 0.000139786 15 1 -0.007874188 -0.000558144 -0.004663830 16 1 -0.008435434 0.000685332 -0.005158963 ------------------------------------------------------------------- Cartesian Forces: Max 0.049153838 RMS 0.014923320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014632432 RMS 0.004769134 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.524 Quartic linear search produced a step of 1.00092. Iteration 1 RMS(Cart)= 0.04455490 RMS(Int)= 0.00230031 Iteration 2 RMS(Cart)= 0.00195835 RMS(Int)= 0.00183960 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00183960 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183960 Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00008352 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00009175 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00010575 Iteration 4 RMS(Cart)= 0.00001125 RMS(Int)= 0.00011838 Iteration 5 RMS(Cart)= 0.00000796 RMS(Int)= 0.00012827 Iteration 6 RMS(Cart)= 0.00000564 RMS(Int)= 0.00013564 Iteration 7 RMS(Cart)= 0.00000399 RMS(Int)= 0.00014102 Iteration 8 RMS(Cart)= 0.00000282 RMS(Int)= 0.00014489 Iteration 9 RMS(Cart)= 0.00000200 RMS(Int)= 0.00014766 Iteration 10 RMS(Cart)= 0.00000142 RMS(Int)= 0.00014964 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00015104 Iteration 12 RMS(Cart)= 0.00000071 RMS(Int)= 0.00015204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 -0.00004 -0.00014 0.00000 -0.00014 2.03231 R2 2.58797 0.00232 -0.01599 0.00000 -0.01714 2.57083 R3 2.57797 0.00282 -0.01126 0.00000 -0.01255 2.56542 R4 5.03740 0.01463 0.21039 0.00000 0.20974 5.24715 R5 5.05499 0.00268 0.06323 0.00000 0.06401 5.11901 R6 4.93472 0.00650 0.11083 0.00000 0.11145 5.04617 R7 5.03990 0.00382 0.03877 0.00000 0.04112 5.08102 R8 4.93391 0.00593 0.06861 0.00000 0.07091 5.00482 R9 2.02286 0.00064 -0.00448 0.00000 -0.00347 2.01938 R10 2.02406 0.00165 -0.00134 0.00000 -0.00113 2.02293 R11 5.06298 0.00223 0.05933 0.00000 0.05983 5.12281 R12 4.15740 -0.00715 0.00000 0.00000 0.00000 4.15740 R13 4.65910 0.00497 0.09523 0.00000 0.09330 4.75241 R14 4.68635 -0.00525 -0.01522 0.00000 -0.01702 4.66933 R15 2.01555 0.00131 0.00458 0.00000 0.00567 2.02121 R16 2.02002 0.00265 0.00962 0.00000 0.01009 2.03011 R17 4.89429 0.00741 0.12023 0.00000 0.12077 5.01507 R18 4.15740 -0.00694 0.00000 0.00000 0.00000 4.15740 R19 4.70120 0.00342 0.07333 0.00000 0.07090 4.77211 R20 4.69867 -0.00450 -0.00551 0.00000 -0.00693 4.69174 R21 4.78499 0.00127 0.05021 0.00000 0.04828 4.83327 R22 5.06776 0.00334 0.03405 0.00000 0.03653 5.10429 R23 4.68771 -0.00414 -0.00245 0.00000 -0.00393 4.68378 R24 4.59410 0.00664 0.11420 0.00000 0.11188 4.70598 R25 4.81986 0.00736 0.08337 0.00000 0.08583 4.90569 R26 4.64676 -0.00501 -0.01022 0.00000 -0.01212 4.63464 R27 2.03263 -0.00007 -0.00003 0.00000 -0.00003 2.03260 R28 2.57958 0.00205 -0.01424 0.00000 -0.01533 2.56425 R29 2.58640 0.00290 -0.01688 0.00000 -0.01808 2.56832 R30 2.01801 0.00161 0.00862 0.00000 0.00982 2.02783 R31 2.02087 0.00297 0.01059 0.00000 0.01082 2.03169 R32 2.01904 0.00047 -0.00648 0.00000 -0.00554 2.01351 R33 2.02388 0.00164 -0.00128 0.00000 -0.00087 2.02301 A1 2.07413 0.00020 0.00943 0.00000 0.00975 2.08387 A2 2.07661 0.00031 0.01089 0.00000 0.01121 2.08782 A3 2.12974 -0.00085 -0.02269 0.00000 -0.02542 2.10432 A4 2.12741 -0.00068 0.00174 0.00000 -0.00070 2.12670 A5 2.09355 -0.00001 -0.00941 0.00000 -0.01333 2.08022 A6 2.05051 -0.00101 -0.00207 0.00000 -0.00403 2.04648 A7 2.13627 0.00009 0.01175 0.00000 0.00912 2.14539 A8 2.09216 -0.00090 -0.01616 0.00000 -0.02024 2.07193 A9 2.05137 -0.00009 0.00107 0.00000 -0.00093 2.05044 A10 2.07358 0.00029 0.00963 0.00000 0.00996 2.08353 A11 2.07527 0.00022 0.01061 0.00000 0.01098 2.08625 A12 2.13168 -0.00084 -0.02259 0.00000 -0.02538 2.10630 A13 2.12835 -0.00021 0.00758 0.00000 0.00463 2.13298 A14 2.09811 -0.00003 -0.00972 0.00000 -0.01407 2.08404 A15 2.05241 -0.00084 -0.00217 0.00000 -0.00465 2.04776 A16 2.13249 -0.00031 0.00541 0.00000 0.00323 2.13571 A17 2.08894 -0.00072 -0.01271 0.00000 -0.01625 2.07269 A18 2.05147 -0.00046 -0.00123 0.00000 -0.00286 2.04862 D1 0.08661 0.00633 0.04891 0.00000 0.04895 0.13556 D2 3.06012 -0.00590 -0.04987 0.00000 -0.04993 3.01019 D3 -3.13479 0.00140 -0.00247 0.00000 -0.00016 -3.13495 D4 -0.16129 -0.01083 -0.10124 0.00000 -0.09904 -0.26032 D5 -0.05440 -0.00656 -0.05804 0.00000 -0.05850 -0.11290 D6 -3.10551 0.00547 0.04333 0.00000 0.04374 -3.06177 D7 -3.11607 -0.00161 -0.00657 0.00000 -0.00921 -3.12528 D8 0.11601 0.01041 0.09480 0.00000 0.09302 0.20903 D9 -0.05030 -0.00674 -0.05579 0.00000 -0.05624 -0.10654 D10 -3.08977 0.00614 0.05203 0.00000 0.05214 -3.03762 D11 -3.11263 -0.00187 -0.00439 0.00000 -0.00709 -3.11972 D12 0.13109 0.01102 0.10342 0.00000 0.10129 0.23238 D13 0.09147 0.00611 0.05129 0.00000 0.05143 0.14291 D14 3.07563 -0.00529 -0.04098 0.00000 -0.04142 3.03422 D15 -3.12946 0.00124 -0.00017 0.00000 0.00216 -3.12730 D16 -0.14530 -0.01017 -0.09244 0.00000 -0.09069 -0.23599 Item Value Threshold Converged? Maximum Force 0.016096 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.124370 0.001800 NO RMS Displacement 0.045871 0.001200 NO Predicted change in Energy=-1.107625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384833 -1.179286 0.097473 2 1 0 0.111949 -0.387155 0.771756 3 6 0 0.615258 -0.891776 -1.212108 4 6 0 0.349726 -2.467028 0.525800 5 1 0 0.653155 0.114271 -1.570386 6 1 0 1.003382 -1.655643 -1.853837 7 1 0 0.157419 -2.736308 1.542908 8 1 0 0.695817 -3.240282 -0.134803 9 6 0 -1.485092 -2.596680 -1.387207 10 1 0 -1.201372 -3.397294 -2.047089 11 6 0 -1.727377 -2.866051 -0.079528 12 6 0 -1.451509 -1.314433 -1.836486 13 1 0 -1.739949 -3.867653 0.305358 14 1 0 -2.103578 -2.087168 0.558993 15 1 0 -1.276399 -1.072816 -2.859351 16 1 0 -1.830083 -0.537349 -1.204937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075451 0.000000 3 C 1.360427 2.108003 0.000000 4 C 1.357562 2.107819 2.360561 0.000000 5 H 2.127684 2.455597 1.068611 3.339037 0.000000 6 H 2.101697 3.049172 1.070490 2.597747 1.826362 7 H 2.136660 2.472906 3.346943 1.069580 4.250194 8 H 2.097228 3.050096 2.585064 1.074289 3.649075 9 C 2.776671 3.477594 2.710872 2.653858 3.457587 10 H 3.469114 4.328006 3.205457 3.145006 3.999700 11 C 2.708862 3.201988 3.266257 2.199999 4.095352 12 C 2.670320 3.179177 2.200002 3.186427 2.557657 13 H 3.432962 3.970003 4.087242 2.525289 5.010097 14 H 2.688761 2.800692 3.458010 2.482760 4.120699 15 H 3.393204 3.947477 2.514866 4.005915 2.606489 16 H 2.648435 2.775133 2.470903 3.386839 2.593189 6 7 8 9 10 6 H 0.000000 7 H 3.663519 0.000000 8 H 2.358126 1.832642 0.000000 9 C 2.701074 3.361981 2.595979 0.000000 10 H 2.816316 3.895035 2.698300 1.075604 0.000000 11 C 3.474235 2.490298 2.452545 1.356941 2.104804 12 C 2.478551 4.003833 3.348975 1.359094 2.108372 13 H 4.132914 2.532089 2.553486 2.131924 2.458721 14 H 3.957419 2.549819 3.106065 2.104714 3.053206 15 H 2.558935 4.919647 4.001339 2.129066 2.463452 16 H 3.114511 4.041811 3.851131 2.095969 3.046930 11 12 13 14 15 11 C 0.000000 12 C 2.360195 0.000000 13 H 1.073081 3.345089 0.000000 14 H 1.075125 2.600121 1.834853 0.000000 15 H 3.338635 1.065502 4.247514 3.660356 0.000000 16 H 2.588426 1.070529 3.657874 2.363935 1.824932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321474 -0.261296 0.347030 2 1 0 1.648562 -0.339905 1.368514 3 6 0 1.298394 0.958572 -0.254761 4 6 0 0.798285 -1.348311 -0.275581 5 1 0 1.709557 1.826457 0.213908 6 1 0 1.090122 1.019705 -1.303013 7 1 0 0.783270 -2.321322 0.168296 8 1 0 0.545229 -1.274560 -1.317033 9 6 0 -1.317222 0.252416 -0.348153 10 1 0 -1.635354 0.313727 -1.373802 11 6 0 -1.296026 -0.954748 0.271198 12 6 0 -0.803547 1.353473 0.260902 13 1 0 -1.676679 -1.843368 -0.194590 14 1 0 -1.071512 -1.005376 1.321400 15 1 0 -0.817593 2.316361 -0.195108 16 1 0 -0.583751 1.307649 1.307622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6981512 3.8745574 2.4811206 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 232.2928264502 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) = -231.602054765 A.U. after 13 cycles Convg = 0.9554D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029369527 0.015185375 0.021126582 2 1 -0.001101055 -0.000255882 -0.000226627 3 6 -0.022874961 0.000587535 -0.017235223 4 6 -0.024036042 -0.016939554 0.000448339 5 1 0.003829505 0.002816949 -0.000855165 6 1 0.006824150 0.003135280 -0.001294115 7 1 0.006947112 0.000400841 0.003417720 8 1 0.007408943 -0.000369593 0.007720055 9 6 -0.030203619 -0.016891895 -0.020869161 10 1 0.001032457 0.000264522 0.000293308 11 6 0.021469828 -0.001777401 0.020438556 12 6 0.024613401 0.016310227 0.000341468 13 1 -0.005589278 0.000175700 -0.001100266 14 1 -0.006123623 -0.005772597 -0.000924868 15 1 -0.004729796 0.000859405 -0.006121771 16 1 -0.006836548 0.002271086 -0.005158832 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203619 RMS 0.012174004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017540005 RMS 0.005501206 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.01138 0.01422 0.01453 0.01643 0.01672 Eigenvalues --- 0.02152 0.02201 0.02279 0.02311 0.02752 Eigenvalues --- 0.02815 0.03505 0.03759 0.04155 0.07981 Eigenvalues --- 0.10295 0.10657 0.10844 0.11929 0.12115 Eigenvalues --- 0.12178 0.12483 0.15063 0.15415 0.17749 Eigenvalues --- 0.17807 0.28430 0.36321 0.37192 0.37513 Eigenvalues --- 0.38880 0.39062 0.39394 0.39973 0.40143 Eigenvalues --- 0.40712 0.42131 0.46466 0.48439 0.53921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38000521D-02. Quartic linear search produced a step of 0.88969. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.06330746 RMS(Int)= 0.00762534 Iteration 2 RMS(Cart)= 0.00759975 RMS(Int)= 0.00238280 Iteration 3 RMS(Cart)= 0.00003912 RMS(Int)= 0.00238239 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00238239 Iteration 1 RMS(Cart)= 0.00008802 RMS(Int)= 0.00023975 Iteration 2 RMS(Cart)= 0.00006221 RMS(Int)= 0.00026342 Iteration 3 RMS(Cart)= 0.00004397 RMS(Int)= 0.00030361 Iteration 4 RMS(Cart)= 0.00003108 RMS(Int)= 0.00033980 Iteration 5 RMS(Cart)= 0.00002197 RMS(Int)= 0.00036811 Iteration 6 RMS(Cart)= 0.00001552 RMS(Int)= 0.00038918 Iteration 7 RMS(Cart)= 0.00001097 RMS(Int)= 0.00040452 Iteration 8 RMS(Cart)= 0.00000775 RMS(Int)= 0.00041555 Iteration 9 RMS(Cart)= 0.00000548 RMS(Int)= 0.00042344 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00042906 Iteration 11 RMS(Cart)= 0.00000274 RMS(Int)= 0.00043305 Iteration 12 RMS(Cart)= 0.00000194 RMS(Int)= 0.00043588 Iteration 13 RMS(Cart)= 0.00000137 RMS(Int)= 0.00043789 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00043931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 -0.00005 -0.00012 0.00079 0.00067 2.03297 R2 2.57083 0.01658 -0.01525 0.04613 0.03213 2.60296 R3 2.56542 0.01564 -0.01116 0.04298 0.03340 2.59882 R4 5.24715 0.00373 0.18661 0.02630 0.20975 5.45689 R5 5.11901 0.00280 0.05695 0.04186 0.09732 5.21632 R6 5.04617 0.00475 0.09916 0.06324 0.16121 5.20739 R7 5.08102 0.00619 0.03658 0.13374 0.17020 5.25122 R8 5.00482 0.00782 0.06309 0.16607 0.22916 5.23397 R9 2.01938 0.00375 -0.00309 0.00661 0.00311 2.02249 R10 2.02293 0.00174 -0.00100 0.00308 0.00283 2.02576 R11 5.12281 0.00261 0.05323 0.04488 0.09644 5.21924 R12 4.15740 -0.00966 0.00000 0.00000 0.00001 4.15741 R13 4.75241 0.00153 0.08301 0.06916 0.15249 4.90490 R14 4.66933 -0.00466 -0.01514 0.03189 0.01586 4.68519 R15 2.02121 0.00079 0.00504 -0.00286 0.00216 2.02337 R16 2.03011 -0.00149 0.00898 -0.01121 -0.00170 2.02841 R17 5.01507 0.00517 0.10745 0.06714 0.17337 5.18843 R18 4.15740 -0.00842 0.00000 0.00000 0.00000 4.15740 R19 4.77211 0.00004 0.06308 0.04940 0.11307 4.88517 R20 4.69174 -0.00435 -0.00617 0.02251 0.01460 4.70634 R21 4.83327 -0.00130 0.04296 0.03099 0.07468 4.90795 R22 5.10429 0.00593 0.03250 0.13248 0.16505 5.26934 R23 4.68378 -0.00401 -0.00349 0.02406 0.01894 4.70272 R24 4.70598 0.00237 0.09954 0.08681 0.18639 4.89237 R25 4.90569 0.00885 0.07636 0.18848 0.26476 5.17045 R26 4.63464 -0.00442 -0.01078 0.04000 0.02807 4.66271 R27 2.03260 -0.00010 -0.00003 0.00061 0.00058 2.03318 R28 2.56425 0.01650 -0.01364 0.04395 0.03160 2.59585 R29 2.56832 0.01754 -0.01609 0.05122 0.03657 2.60489 R30 2.02783 -0.00052 0.00873 -0.00953 -0.00111 2.02671 R31 2.03169 -0.00169 0.00963 -0.01165 -0.00117 2.03052 R32 2.01351 0.00454 -0.00493 0.01219 0.00709 2.02060 R33 2.02301 0.00172 -0.00078 0.00197 0.00160 2.02461 A1 2.08387 -0.00115 0.00867 -0.02629 -0.01784 2.06603 A2 2.08782 -0.00142 0.00997 -0.02952 -0.01985 2.06797 A3 2.10432 0.00244 -0.02262 0.05165 0.02551 2.12983 A4 2.12670 -0.00048 -0.00062 -0.02292 -0.02704 2.09966 A5 2.08022 -0.00014 -0.01186 0.02448 0.00820 2.08842 A6 2.04648 -0.00122 -0.00359 -0.01328 -0.02101 2.02547 A7 2.14539 -0.00130 0.00811 -0.03653 -0.03433 2.11106 A8 2.07193 0.00058 -0.01800 0.03214 0.00786 2.07978 A9 2.05044 -0.00076 -0.00083 -0.01090 -0.01809 2.03235 A10 2.08353 -0.00116 0.00886 -0.02621 -0.01756 2.06597 A11 2.08625 -0.00128 0.00977 -0.02924 -0.01978 2.06647 A12 2.10630 0.00231 -0.02258 0.05112 0.02490 2.13119 A13 2.13298 -0.00060 0.00412 -0.02789 -0.02901 2.10397 A14 2.08404 -0.00006 -0.01252 0.02215 0.00366 2.08770 A15 2.04776 -0.00103 -0.00413 -0.00775 -0.01776 2.03000 A16 2.13571 -0.00075 0.00287 -0.02903 -0.03017 2.10554 A17 2.07269 0.00011 -0.01446 0.02875 0.00983 2.08252 A18 2.04862 -0.00099 -0.00254 -0.01428 -0.02131 2.02731 D1 0.13556 0.00458 0.04355 0.03876 0.08177 0.21733 D2 3.01019 -0.00372 -0.04442 -0.01452 -0.05877 2.95141 D3 -3.13495 0.00336 -0.00014 -0.00071 -0.00272 -3.13767 D4 -0.26032 -0.00493 -0.08811 -0.05399 -0.14327 -0.40360 D5 -0.11290 -0.00514 -0.05205 -0.06092 -0.11260 -0.22550 D6 -3.06177 0.00412 0.03891 0.03448 0.07273 -2.98904 D7 -3.12528 -0.00395 -0.00820 -0.02162 -0.02817 3.12973 D8 0.20903 0.00531 0.08276 0.07378 0.15716 0.36619 D9 -0.10654 -0.00538 -0.05004 -0.05526 -0.10466 -0.21120 D10 -3.03762 0.00427 0.04639 0.02171 0.06793 -2.96970 D11 -3.11972 -0.00411 -0.00631 -0.01413 -0.01841 -3.13813 D12 0.23238 0.00554 0.09011 0.06285 0.15418 0.38656 D13 0.14291 0.00426 0.04576 0.04519 0.09066 0.23356 D14 3.03422 -0.00357 -0.03685 -0.02495 -0.06109 2.97313 D15 -3.12730 0.00300 0.00192 0.00423 0.00454 -3.12276 D16 -0.23599 -0.00483 -0.08068 -0.06591 -0.14720 -0.38319 Item Value Threshold Converged? Maximum Force 0.014399 0.000450 NO RMS Force 0.004746 0.000300 NO Maximum Displacement 0.176347 0.001800 NO RMS Displacement 0.067364 0.001200 NO Predicted change in Energy=-1.184660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442128 -1.176655 0.123061 2 1 0 0.192022 -0.379305 0.800582 3 6 0 0.602997 -0.875508 -1.211381 4 6 0 0.345977 -2.473065 0.571785 5 1 0 0.678353 0.143525 -1.529728 6 1 0 1.020214 -1.607769 -1.873860 7 1 0 0.231961 -2.687917 1.614515 8 1 0 0.725000 -3.268304 -0.041484 9 6 0 -1.545070 -2.599625 -1.414731 10 1 0 -1.287109 -3.401661 -2.083893 11 6 0 -1.712795 -2.889441 -0.082505 12 6 0 -1.449783 -1.304292 -1.876408 13 1 0 -1.780787 -3.906930 0.249657 14 1 0 -2.122847 -2.145303 0.575275 15 1 0 -1.336621 -1.104976 -2.920811 16 1 0 -1.847461 -0.505428 -1.283519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075804 0.000000 3 C 1.377427 2.112608 0.000000 4 C 1.375237 2.111843 2.407889 0.000000 5 H 2.128471 2.437255 1.070258 3.372444 0.000000 6 H 2.123143 3.057395 1.071986 2.680394 1.817231 7 H 2.133663 2.448218 3.377600 1.070723 4.254714 8 H 2.117094 3.056052 2.666274 1.073388 3.722583 9 C 2.887664 3.585376 2.761905 2.745600 3.532946 10 H 3.579324 4.432004 3.273412 3.252981 4.091269 11 C 2.760360 3.272454 3.270043 2.200001 4.124430 12 C 2.755630 3.273745 2.200005 3.253373 2.597176 13 H 3.523035 4.079171 4.123903 2.585123 5.061597 14 H 2.778825 2.920297 3.497820 2.490488 4.185271 15 H 3.526223 4.088046 2.595559 4.111087 2.748452 16 H 2.769699 2.918712 2.479296 3.482085 2.619446 6 7 8 9 10 6 H 0.000000 7 H 3.735883 0.000000 8 H 2.490408 1.822709 0.000000 9 C 2.788415 3.513113 2.736084 0.000000 10 H 2.930171 4.061431 2.870157 1.075911 0.000000 11 C 3.510125 2.588931 2.467400 1.373663 2.109296 12 C 2.488572 4.114514 3.457452 1.378446 2.113876 13 H 4.200128 2.720292 2.602225 2.129506 2.438128 14 H 4.020701 2.630507 3.122780 2.121405 3.057461 15 H 2.627467 5.053250 4.149795 2.132066 2.444922 16 H 3.128453 4.181609 3.974128 2.119980 3.056592 11 12 13 14 15 11 C 0.000000 12 C 2.408312 0.000000 13 H 1.072491 3.376899 0.000000 14 H 1.074504 2.677885 1.823831 0.000000 15 H 3.373693 1.069257 4.254421 3.731361 0.000000 16 H 2.672843 1.071377 3.731660 2.494022 1.816904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409938 -0.052627 0.313498 2 1 0 1.780437 -0.070659 1.323330 3 6 0 1.116558 1.167483 -0.254448 4 6 0 1.018971 -1.238412 -0.262987 5 1 0 1.437639 2.073443 0.216293 6 1 0 0.915794 1.228701 -1.305686 7 1 0 1.265715 -2.177702 0.187900 8 1 0 0.782484 -1.258133 -1.309814 9 6 0 -1.406893 0.046446 -0.314393 10 1 0 -1.769253 0.055690 -1.327405 11 6 0 -1.115798 -1.165174 0.263700 12 6 0 -1.022311 1.241307 0.255270 13 1 0 -1.424566 -2.080074 -0.203052 14 1 0 -0.906468 -1.214610 1.316457 15 1 0 -1.276354 2.171763 -0.206276 16 1 0 -0.808218 1.277446 1.304415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5832873 3.7323982 2.3694162 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 228.9568102081 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) = -231.613591293 A.U. after 15 cycles Convg = 0.1997D-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 0.010491817 0.003534951 0.005594181 2 1 -0.000146331 0.000026511 0.000070089 3 6 -0.015628887 -0.005319831 -0.004970284 4 6 -0.013738209 -0.003956698 -0.007766540 5 1 0.000792441 0.002164198 -0.001432476 6 1 0.003071305 0.001532694 -0.000047454 7 1 0.000717851 -0.000789601 0.001816207 8 1 0.003757986 0.000025905 0.003981407 9 6 -0.010698957 -0.002584859 -0.007199388 10 1 0.000073905 0.000058342 -0.000140071 11 6 0.013749824 0.004756895 0.007130619 12 6 0.015180510 0.002331035 0.008349648 13 1 -0.001307159 -0.000387167 0.000774208 14 1 -0.002575576 -0.003255514 -0.000841365 15 1 -0.000072826 0.001025285 -0.003029035 16 1 -0.003667694 0.000837852 -0.002289746 ------------------------------------------------------------------- Cartesian Forces: Max 0.015628887 RMS 0.005701974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004933935 RMS 0.001890931 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.74D-01 RLast= 7.32D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01138 0.01420 0.01450 0.01593 0.01660 Eigenvalues --- 0.02160 0.02205 0.02252 0.02393 0.02741 Eigenvalues --- 0.02877 0.03415 0.03630 0.04149 0.07828 Eigenvalues --- 0.09925 0.10278 0.10708 0.11592 0.11720 Eigenvalues --- 0.11903 0.12169 0.14910 0.15293 0.17599 Eigenvalues --- 0.17764 0.28437 0.36129 0.36798 0.37511 Eigenvalues --- 0.38825 0.39060 0.39239 0.39824 0.39878 Eigenvalues --- 0.40658 0.42289 0.46202 0.48322 0.52901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19398726D-03. Quartic linear search produced a step of 0.38228. Iteration 1 RMS(Cart)= 0.02594770 RMS(Int)= 0.00124015 Iteration 2 RMS(Cart)= 0.00052871 RMS(Int)= 0.00112956 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00112956 Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00011814 Iteration 2 RMS(Cart)= 0.00003009 RMS(Int)= 0.00012984 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00014965 Iteration 4 RMS(Cart)= 0.00001496 RMS(Int)= 0.00016743 Iteration 5 RMS(Cart)= 0.00001055 RMS(Int)= 0.00018130 Iteration 6 RMS(Cart)= 0.00000744 RMS(Int)= 0.00019159 Iteration 7 RMS(Cart)= 0.00000524 RMS(Int)= 0.00019907 Iteration 8 RMS(Cart)= 0.00000370 RMS(Int)= 0.00020443 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00020826 Iteration 10 RMS(Cart)= 0.00000184 RMS(Int)= 0.00021098 Iteration 11 RMS(Cart)= 0.00000130 RMS(Int)= 0.00021290 Iteration 12 RMS(Cart)= 0.00000091 RMS(Int)= 0.00021426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00010 0.00026 -0.00055 -0.00030 2.03268 R2 2.60296 0.00317 0.01228 -0.00593 0.00712 2.61008 R3 2.59882 0.00273 0.01277 -0.00428 0.00954 2.60836 R4 5.45689 0.00186 0.08018 0.02809 0.10715 5.56404 R5 5.21632 -0.00059 0.03720 0.00953 0.04574 5.26207 R6 5.20739 -0.00080 0.06163 -0.00310 0.05770 5.26508 R7 5.25122 0.00151 0.06506 0.04666 0.11132 5.36254 R8 5.23397 0.00176 0.08760 0.04833 0.13574 5.36971 R9 2.02249 0.00325 0.00119 0.00765 0.00865 2.03115 R10 2.02576 0.00046 0.00108 0.00004 0.00135 2.02711 R11 5.21924 -0.00094 0.03687 0.00949 0.04534 5.26459 R12 4.15741 -0.00493 0.00000 0.00000 0.00000 4.15741 R13 4.90490 -0.00121 0.05829 -0.05289 0.00576 4.91065 R14 4.68519 -0.00102 0.00606 0.05750 0.06320 4.74839 R15 2.02337 0.00239 0.00083 0.00550 0.00607 2.02944 R16 2.02841 -0.00112 -0.00065 -0.00107 -0.00132 2.02709 R17 5.18843 -0.00030 0.06628 0.00613 0.07154 5.25997 R18 4.15740 -0.00419 0.00000 0.00000 0.00000 4.15740 R19 4.88517 -0.00097 0.04322 -0.01211 0.03163 4.91681 R20 4.70634 -0.00118 0.00558 0.04048 0.04554 4.75188 R21 4.90795 -0.00129 0.02855 -0.02316 0.00572 4.91367 R22 5.26934 0.00126 0.06310 0.04035 0.10345 5.37279 R23 4.70272 -0.00119 0.00724 0.04339 0.05017 4.75289 R24 4.89237 -0.00099 0.07125 -0.04667 0.02506 4.91743 R25 5.17045 0.00248 0.10121 0.07646 0.17718 5.34763 R26 4.66271 -0.00069 0.01073 0.06662 0.07677 4.73948 R27 2.03318 0.00006 0.00022 -0.00068 -0.00046 2.03272 R28 2.59585 0.00415 0.01208 0.00131 0.01439 2.61024 R29 2.60489 0.00207 0.01398 -0.01115 0.00363 2.60852 R30 2.02671 0.00121 -0.00043 0.00382 0.00311 2.02983 R31 2.03052 -0.00155 -0.00045 -0.00335 -0.00344 2.02707 R32 2.02060 0.00380 0.00271 0.00756 0.01007 2.03068 R33 2.02461 0.00083 0.00061 0.00199 0.00282 2.02743 A1 2.06603 0.00044 -0.00682 0.00553 -0.00185 2.06418 A2 2.06797 0.00035 -0.00759 0.00322 -0.00482 2.06315 A3 2.12983 -0.00110 0.00975 -0.01397 -0.00610 2.12374 A4 2.09966 0.00012 -0.01034 0.00880 -0.00289 2.09677 A5 2.08842 -0.00047 0.00314 -0.00520 -0.00377 2.08465 A6 2.02547 -0.00096 -0.00803 -0.00693 -0.01665 2.00882 A7 2.11106 -0.00078 -0.01313 -0.00258 -0.01833 2.09273 A8 2.07978 0.00069 0.00300 0.00761 0.00775 2.08753 A9 2.03235 -0.00120 -0.00691 -0.00964 -0.01972 2.01263 A10 2.06597 0.00052 -0.00671 0.00420 -0.00299 2.06298 A11 2.06647 0.00030 -0.00756 0.00537 -0.00273 2.06374 A12 2.13119 -0.00112 0.00952 -0.01458 -0.00696 2.12423 A13 2.10397 -0.00009 -0.01109 0.00420 -0.00925 2.09472 A14 2.08770 0.00007 0.00140 -0.00022 -0.00147 2.08623 A15 2.03000 -0.00129 -0.00679 -0.01054 -0.02023 2.00977 A16 2.10554 -0.00050 -0.01153 0.00239 -0.01072 2.09482 A17 2.08252 0.00006 0.00376 0.00213 0.00407 2.08659 A18 2.02731 -0.00089 -0.00815 -0.00655 -0.01664 2.01067 D1 0.21733 0.00203 0.03126 0.00902 0.04017 0.25751 D2 2.95141 -0.00185 -0.02247 -0.00189 -0.02395 2.92747 D3 -3.13767 0.00042 -0.00104 -0.01889 -0.02093 3.12459 D4 -0.40360 -0.00346 -0.05477 -0.02981 -0.08504 -0.48864 D5 -0.22550 -0.00212 -0.04305 0.00522 -0.03729 -0.26279 D6 -2.98904 0.00201 0.02780 0.02121 0.04889 -2.94015 D7 3.12973 -0.00052 -0.01077 0.03289 0.02343 -3.13003 D8 0.36619 0.00362 0.06008 0.04888 0.10961 0.47580 D9 -0.21120 -0.00232 -0.04001 -0.01182 -0.05135 -0.26255 D10 -2.96970 0.00188 0.02597 0.01005 0.03578 -2.93392 D11 -3.13813 -0.00074 -0.00704 0.01458 0.00888 -3.12925 D12 0.38656 0.00345 0.05894 0.03646 0.09600 0.48257 D13 0.23356 0.00184 0.03466 -0.01133 0.02311 0.25668 D14 2.97313 -0.00212 -0.02335 -0.01856 -0.04158 2.93155 D15 -3.12276 0.00029 0.00174 -0.03789 -0.03717 3.12326 D16 -0.38319 -0.00367 -0.05627 -0.04511 -0.10186 -0.48505 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.083762 0.001800 NO RMS Displacement 0.025980 0.001200 NO Predicted change in Energy=-1.524687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473919 -1.175092 0.130914 2 1 0 0.216983 -0.379064 0.807180 3 6 0 0.600600 -0.877375 -1.211853 4 6 0 0.349214 -2.475517 0.576480 5 1 0 0.680438 0.145368 -1.532630 6 1 0 1.044210 -1.597203 -1.871960 7 1 0 0.241708 -2.673751 1.626470 8 1 0 0.769325 -3.276096 -0.000794 9 6 0 -1.579179 -2.598869 -1.426944 10 1 0 -1.321304 -3.397996 -2.099222 11 6 0 -1.707759 -2.892126 -0.083293 12 6 0 -1.453298 -1.300119 -1.877296 13 1 0 -1.792572 -3.913546 0.238077 14 1 0 -2.146596 -2.168780 0.576129 15 1 0 -1.337930 -1.103991 -2.927516 16 1 0 -1.881583 -0.498497 -1.307185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075646 0.000000 3 C 1.381197 2.114703 0.000000 4 C 1.380285 2.113250 2.411512 0.000000 5 H 2.133926 2.442239 1.074837 3.380398 0.000000 6 H 2.124832 3.057116 1.072700 2.692455 1.812189 7 H 2.129927 2.436685 3.378142 1.073933 4.256739 8 H 2.125754 3.057891 2.692396 1.072690 3.749778 9 C 2.944362 3.625609 2.785900 2.783455 3.556384 10 H 3.624587 4.464017 3.291606 3.286484 4.108944 11 C 2.784566 3.288321 3.265178 2.200000 4.126794 12 C 2.786163 3.293113 2.200005 3.263683 2.600203 13 H 3.556346 4.105454 4.128911 2.601863 5.072077 14 H 2.837733 2.973714 3.523023 2.514589 4.218325 15 H 3.555537 4.109894 2.598606 4.123775 2.753255 16 H 2.841531 2.981406 2.512741 3.526082 2.651290 6 7 8 9 10 6 H 0.000000 7 H 3.747263 0.000000 8 H 2.528934 1.813611 0.000000 9 C 2.843157 3.555920 2.829843 0.000000 10 H 2.981637 4.104670 2.964623 1.075668 0.000000 11 C 3.528383 2.602191 2.508024 1.381279 2.114053 12 C 2.515121 4.127503 3.516504 1.380367 2.113708 13 H 4.226705 2.757357 2.650796 2.132184 2.439437 14 H 4.062153 2.657480 3.172000 2.125851 3.057709 15 H 2.651801 5.069337 4.210020 2.131801 2.439017 16 H 3.175907 4.224502 4.055740 2.125406 3.057503 11 12 13 14 15 11 C 0.000000 12 C 2.411987 0.000000 13 H 1.074138 3.379336 0.000000 14 H 1.072681 2.693424 1.812131 0.000000 15 H 3.379911 1.074587 4.256909 3.750099 0.000000 16 H 2.693990 1.072871 3.749442 2.531195 1.813189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439946 -0.005191 0.307490 2 1 0 1.799719 -0.009240 1.321176 3 6 0 1.074114 1.203477 -0.251969 4 6 0 1.066026 -1.208016 -0.256941 5 1 0 1.365781 2.125529 0.217098 6 1 0 0.903340 1.264956 -1.309202 7 1 0 1.357352 -2.131191 0.208042 8 1 0 0.882644 -1.263891 -1.312362 9 6 0 -1.439459 0.003434 -0.307506 10 1 0 -1.797839 0.002565 -1.321717 11 6 0 -1.073241 -1.203143 0.256398 12 6 0 -1.067212 1.208834 0.252722 13 1 0 -1.368313 -2.125275 -0.208765 14 1 0 -0.897548 -1.261301 1.312994 15 1 0 -1.352858 2.131597 -0.218078 16 1 0 -0.893324 1.269888 1.309646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732173 3.6637205 2.3347844 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 227.8540578959 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) = -231.615149573 A.U. after 12 cycles Convg = 0.4217D-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 0.000026829 0.000351711 -0.000731431 2 1 0.000260859 0.000196761 0.000158295 3 6 -0.010372269 -0.001445212 -0.003406487 4 6 -0.010776364 -0.002255256 -0.002883732 5 1 -0.000221769 -0.000464689 0.000051333 6 1 -0.000054970 0.000176703 -0.000536849 7 1 -0.000326098 -0.000666856 0.000052347 8 1 0.000442454 -0.000265628 0.000584744 9 6 -0.000072199 -0.000337402 0.000739126 10 1 -0.000230108 -0.000154433 -0.000194027 11 6 0.010251617 0.001840804 0.002888936 12 6 0.010850472 0.002664803 0.002590841 13 1 0.000334562 0.000011290 0.000348263 14 1 -0.000136491 -0.000205655 0.000402434 15 1 0.000021047 0.000263458 0.000346777 16 1 0.000002429 0.000289602 -0.000410570 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850472 RMS 0.003238465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003392964 RMS 0.001128721 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.02D+00 RLast= 4.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01137 0.01419 0.01427 0.01523 0.01681 Eigenvalues --- 0.02151 0.02202 0.02234 0.02436 0.02731 Eigenvalues --- 0.02859 0.03386 0.03596 0.04146 0.07696 Eigenvalues --- 0.09634 0.09956 0.10606 0.11472 0.11553 Eigenvalues --- 0.11779 0.11971 0.14822 0.15188 0.17540 Eigenvalues --- 0.17838 0.28441 0.36103 0.36767 0.37510 Eigenvalues --- 0.38801 0.39027 0.39164 0.39778 0.39807 Eigenvalues --- 0.40648 0.42300 0.46043 0.48313 0.52298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.47186343D-05. Quartic linear search produced a step of 0.02956. Iteration 1 RMS(Cart)= 0.00710564 RMS(Int)= 0.00003307 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00018 -0.00001 0.00073 0.00072 2.03340 R2 2.61008 0.00158 0.00021 0.00094 0.00115 2.61124 R3 2.60836 0.00222 0.00028 0.00146 0.00176 2.61012 R4 5.56404 -0.00108 0.00317 -0.00350 -0.00035 5.56369 R5 5.26207 -0.00124 0.00135 0.00194 0.00327 5.26533 R6 5.26508 -0.00134 0.00171 0.00081 0.00250 5.26759 R7 5.36254 0.00007 0.00329 0.00824 0.01153 5.37407 R8 5.36971 0.00006 0.00401 0.00488 0.00890 5.37861 R9 2.03115 0.00027 0.00026 -0.00175 -0.00149 2.02966 R10 2.02711 0.00102 0.00004 0.00093 0.00097 2.02808 R11 5.26459 -0.00125 0.00134 0.00021 0.00153 5.26612 R12 4.15741 -0.00338 0.00000 0.00000 0.00000 4.15740 R13 4.91065 -0.00121 0.00017 -0.00025 -0.00008 4.91058 R14 4.74839 -0.00159 0.00187 -0.00237 -0.00051 4.74788 R15 2.02944 0.00092 0.00018 0.00058 0.00075 2.03019 R16 2.02709 0.00071 -0.00004 0.00032 0.00030 2.02739 R17 5.25997 -0.00131 0.00211 0.00296 0.00505 5.26502 R18 4.15740 -0.00339 0.00000 0.00000 0.00000 4.15740 R19 4.91681 -0.00141 0.00094 -0.00997 -0.00903 4.90778 R20 4.75188 -0.00166 0.00135 -0.00582 -0.00449 4.74739 R21 4.91367 -0.00135 0.00017 -0.00484 -0.00468 4.90899 R22 5.37279 0.00005 0.00306 0.00196 0.00503 5.37782 R23 4.75289 -0.00171 0.00148 -0.00729 -0.00582 4.74707 R24 4.91743 -0.00129 0.00074 -0.00930 -0.00855 4.90888 R25 5.34763 0.00022 0.00524 0.01718 0.02241 5.37004 R26 4.73948 -0.00146 0.00227 0.00377 0.00602 4.74550 R27 2.03272 0.00018 -0.00001 0.00073 0.00072 2.03344 R28 2.61024 0.00133 0.00043 -0.00079 -0.00034 2.60990 R29 2.60852 0.00226 0.00011 0.00272 0.00283 2.61135 R30 2.02983 0.00085 0.00009 0.00009 0.00018 2.03001 R31 2.02707 0.00096 -0.00010 0.00095 0.00085 2.02793 R32 2.03068 0.00038 0.00030 -0.00102 -0.00072 2.02995 R33 2.02743 0.00075 0.00008 0.00005 0.00014 2.02757 A1 2.06418 -0.00024 -0.00005 -0.00349 -0.00355 2.06062 A2 2.06315 -0.00010 -0.00014 -0.00142 -0.00157 2.06158 A3 2.12374 0.00027 -0.00018 0.00560 0.00538 2.12912 A4 2.09677 -0.00070 -0.00009 -0.00255 -0.00266 2.09411 A5 2.08465 0.00015 -0.00011 0.00835 0.00821 2.09285 A6 2.00882 -0.00022 -0.00049 -0.00281 -0.00331 2.00550 A7 2.09273 0.00018 -0.00054 0.00443 0.00386 2.09660 A8 2.08753 -0.00035 0.00023 0.00216 0.00235 2.08988 A9 2.01263 -0.00058 -0.00058 -0.00532 -0.00594 2.00670 A10 2.06298 -0.00012 -0.00009 -0.00195 -0.00204 2.06094 A11 2.06374 -0.00018 -0.00008 -0.00278 -0.00287 2.06086 A12 2.12423 0.00025 -0.00021 0.00547 0.00523 2.12946 A13 2.09472 -0.00032 -0.00027 0.00070 0.00040 2.09511 A14 2.08623 -0.00012 -0.00004 0.00573 0.00565 2.09188 A15 2.00977 -0.00030 -0.00060 -0.00301 -0.00365 2.00612 A16 2.09482 -0.00029 -0.00032 0.00071 0.00038 2.09520 A17 2.08659 -0.00008 0.00012 0.00431 0.00441 2.09100 A18 2.01067 -0.00040 -0.00049 -0.00420 -0.00471 2.00596 D1 0.25751 0.00089 0.00119 -0.00750 -0.00631 0.25120 D2 2.92747 -0.00099 -0.00071 -0.00110 -0.00179 2.92567 D3 3.12459 0.00058 -0.00062 -0.00490 -0.00552 3.11907 D4 -0.48864 -0.00129 -0.00251 0.00150 -0.00101 -0.48965 D5 -0.26279 -0.00072 -0.00110 0.01159 0.01050 -0.25229 D6 -2.94015 0.00122 0.00145 0.00991 0.01137 -2.92878 D7 -3.13003 -0.00039 0.00069 0.00930 0.01001 -3.12001 D8 0.47580 0.00154 0.00324 0.00762 0.01088 0.48668 D9 -0.26255 -0.00076 -0.00152 0.01217 0.01066 -0.25189 D10 -2.93392 0.00110 0.00106 0.00477 0.00583 -2.92808 D11 -3.12925 -0.00047 0.00026 0.00956 0.00983 -3.11942 D12 0.48257 0.00139 0.00284 0.00216 0.00501 0.48757 D13 0.25668 0.00088 0.00068 -0.00460 -0.00392 0.25276 D14 2.93155 -0.00109 -0.00123 -0.00372 -0.00495 2.92661 D15 3.12326 0.00061 -0.00110 -0.00186 -0.00296 3.12030 D16 -0.48505 -0.00136 -0.00301 -0.00098 -0.00399 -0.48904 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.024844 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-3.921796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475995 -1.176686 0.129333 2 1 0 0.222975 -0.378009 0.804558 3 6 0 0.601405 -0.877285 -1.213807 4 6 0 0.347848 -2.475813 0.580563 5 1 0 0.678297 0.146058 -1.530729 6 1 0 1.041808 -1.591856 -1.882551 7 1 0 0.232307 -2.673098 1.630286 8 1 0 0.772124 -3.280878 0.012353 9 6 0 -1.581238 -2.596810 -1.426052 10 1 0 -1.327362 -3.395929 -2.100468 11 6 0 -1.707353 -2.894590 -0.083347 12 6 0 -1.452950 -1.297708 -1.879302 13 1 0 -1.784676 -3.917430 0.235712 14 1 0 -2.146644 -2.177982 0.583818 15 1 0 -1.337168 -1.103407 -2.929423 16 1 0 -1.879189 -0.491231 -1.314390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.381808 2.113358 0.000000 4 C 1.381217 2.113421 2.416473 0.000000 5 H 2.132225 2.436294 1.074050 3.382448 0.000000 6 H 2.130772 3.060142 1.073213 2.707377 1.810046 7 H 2.133423 2.439129 3.383791 1.074332 4.258939 8 H 2.128145 3.058726 2.703677 1.072848 3.759494 9 C 2.944178 3.626828 2.786708 2.786129 3.555247 10 H 3.626176 4.466605 3.293915 3.292547 4.110103 11 C 2.786294 3.293588 3.267693 2.200000 4.126957 12 C 2.787488 3.295099 2.200004 3.268292 2.597726 13 H 3.554381 4.108741 4.127586 2.597083 5.069367 14 H 2.843833 2.983911 3.532003 2.512211 4.225254 15 H 3.556532 4.111309 2.598565 4.128290 2.753109 16 H 2.846239 2.986947 2.512469 3.533992 2.644556 6 7 8 9 10 6 H 0.000000 7 H 3.763562 0.000000 8 H 2.552682 1.810664 0.000000 9 C 2.845821 3.554711 2.841702 0.000000 10 H 2.985822 4.107746 2.980787 1.076048 0.000000 11 C 3.534422 2.597668 2.511211 1.381099 2.112938 12 C 2.512042 4.129043 3.530194 1.381867 2.113579 13 H 4.228989 2.749803 2.644298 2.132343 2.436973 14 H 4.073420 2.645684 3.172091 2.129479 3.059413 15 H 2.644628 5.071305 4.224280 2.133060 2.437811 16 H 3.172761 4.229666 4.070852 2.129485 3.059363 11 12 13 14 15 11 C 0.000000 12 C 2.416651 0.000000 13 H 1.074235 3.383233 0.000000 14 H 1.073133 2.706114 1.810491 0.000000 15 H 3.383123 1.074204 4.258764 3.762025 0.000000 16 H 2.705758 1.072945 3.761727 2.553401 1.810215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440392 0.000457 0.304728 2 1 0 1.803765 0.000626 1.317543 3 6 0 1.069489 1.209041 -0.253080 4 6 0 1.071113 -1.207431 -0.254197 5 1 0 1.357062 2.129371 0.220077 6 1 0 0.894095 1.279505 -1.309516 7 1 0 1.359383 -2.129565 0.215654 8 1 0 0.893888 -1.273176 -1.310261 9 6 0 -1.440013 -0.001527 -0.304734 10 1 0 -1.802482 -0.002499 -1.317895 11 6 0 -1.069312 -1.208790 0.254310 12 6 0 -1.071500 1.207860 0.253064 13 1 0 -1.356141 -2.130420 -0.217184 14 1 0 -0.892960 -1.276618 1.310678 15 1 0 -1.360793 2.128341 -0.219098 16 1 0 -0.896831 1.276780 1.309450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596119 3.6644154 2.3296959 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 227.7012741127 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) = -231.615182790 A.U. after 11 cycles Convg = 0.5590D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070233 -0.000072913 -0.000256265 2 1 0.000043937 -0.000036617 0.000004190 3 6 -0.010682096 -0.002338061 -0.003428219 4 6 -0.010423917 -0.002153420 -0.003525222 5 1 -0.000024355 0.000199299 -0.000024369 6 1 -0.000045029 -0.000023133 0.000394299 7 1 -0.000025100 0.000154907 -0.000055761 8 1 0.000093327 -0.000027319 0.000014187 9 6 -0.000034663 0.000372716 -0.000170297 10 1 -0.000067739 0.000029103 0.000004806 11 6 0.010380205 0.002204078 0.003601511 12 6 0.010610635 0.001959412 0.003711138 13 1 0.000031955 -0.000051392 -0.000049982 14 1 0.000028318 -0.000021664 -0.000250051 15 1 0.000091835 -0.000085909 -0.000055398 16 1 -0.000047545 -0.000109086 0.000085433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010682096 RMS 0.003270526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318577 RMS 0.001052683 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 8.47D-01 RLast= 4.74D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01137 0.01320 0.01420 0.01519 0.01682 Eigenvalues --- 0.02163 0.02202 0.02236 0.02359 0.02732 Eigenvalues --- 0.02860 0.03399 0.03612 0.04151 0.08267 Eigenvalues --- 0.09752 0.10205 0.10661 0.11465 0.11566 Eigenvalues --- 0.11803 0.12602 0.14827 0.15264 0.17532 Eigenvalues --- 0.17725 0.28708 0.36146 0.36767 0.37637 Eigenvalues --- 0.38805 0.39047 0.39423 0.39801 0.39886 Eigenvalues --- 0.40765 0.42353 0.46053 0.48256 0.53911 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51781110D-06. Quartic linear search produced a step of -0.12662. Iteration 1 RMS(Cart)= 0.00124723 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00003 -0.00009 0.00005 -0.00004 2.03336 R2 2.61124 0.00085 -0.00015 -0.00066 -0.00081 2.61043 R3 2.61012 0.00103 -0.00022 0.00046 0.00024 2.61036 R4 5.56369 -0.00050 0.00004 0.00074 0.00079 5.56448 R5 5.26533 -0.00143 -0.00041 0.00073 0.00032 5.26565 R6 5.26759 -0.00159 -0.00032 -0.00052 -0.00084 5.26675 R7 5.37407 -0.00042 -0.00146 0.00175 0.00030 5.37436 R8 5.37861 -0.00047 -0.00113 -0.00022 -0.00135 5.37726 R9 2.02966 0.00080 0.00019 0.00020 0.00039 2.03005 R10 2.02808 0.00049 -0.00012 -0.00053 -0.00066 2.02742 R11 5.26612 -0.00149 -0.00019 0.00049 0.00029 5.26641 R12 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 R13 4.91058 -0.00117 0.00001 -0.00195 -0.00194 4.90864 R14 4.74788 -0.00130 0.00006 0.00050 0.00056 4.74844 R15 2.03019 0.00055 -0.00010 -0.00011 -0.00021 2.02999 R16 2.02739 0.00074 -0.00004 0.00024 0.00020 2.02759 R17 5.26502 -0.00150 -0.00064 0.00134 0.00070 5.26572 R18 4.15740 -0.00325 0.00000 0.00000 0.00000 4.15739 R19 4.90778 -0.00110 0.00114 -0.00070 0.00044 4.90821 R20 4.74739 -0.00124 0.00057 0.00048 0.00104 4.74843 R21 4.90899 -0.00110 0.00059 -0.00070 -0.00011 4.90888 R22 5.37782 -0.00049 -0.00064 -0.00048 -0.00112 5.37670 R23 4.74707 -0.00127 0.00074 0.00085 0.00159 4.74866 R24 4.90888 -0.00114 0.00108 -0.00149 -0.00041 4.90847 R25 5.37004 -0.00034 -0.00284 0.00659 0.00375 5.37379 R26 4.74550 -0.00126 -0.00076 0.00289 0.00213 4.74763 R27 2.03344 -0.00004 -0.00009 0.00002 -0.00007 2.03337 R28 2.60990 0.00112 0.00004 0.00044 0.00049 2.61038 R29 2.61135 0.00080 -0.00036 -0.00055 -0.00090 2.61045 R30 2.03001 0.00064 -0.00002 0.00007 0.00005 2.03005 R31 2.02793 0.00053 -0.00011 -0.00032 -0.00043 2.02750 R32 2.02995 0.00069 0.00009 -0.00003 0.00007 2.03002 R33 2.02757 0.00073 -0.00002 0.00004 0.00002 2.02759 A1 2.06062 0.00013 0.00045 0.00033 0.00078 2.06140 A2 2.06158 0.00007 0.00020 -0.00059 -0.00039 2.06118 A3 2.12912 -0.00033 -0.00068 0.00037 -0.00031 2.12880 A4 2.09411 -0.00042 0.00034 0.00076 0.00110 2.09521 A5 2.09285 -0.00073 -0.00104 -0.00204 -0.00307 2.08978 A6 2.00550 0.00022 0.00042 0.00122 0.00164 2.00715 A7 2.09660 -0.00074 -0.00049 -0.00100 -0.00149 2.09510 A8 2.08988 -0.00026 -0.00030 0.00107 0.00077 2.09065 A9 2.00670 0.00012 0.00075 -0.00045 0.00030 2.00700 A10 2.06094 0.00011 0.00026 -0.00001 0.00025 2.06118 A11 2.06086 0.00011 0.00036 -0.00001 0.00035 2.06121 A12 2.12946 -0.00036 -0.00066 0.00014 -0.00053 2.12893 A13 2.09511 -0.00053 -0.00005 0.00016 0.00011 2.09523 A14 2.09188 -0.00052 -0.00072 -0.00082 -0.00154 2.09034 A15 2.00612 0.00016 0.00046 0.00045 0.00091 2.00704 A16 2.09520 -0.00061 -0.00005 -0.00009 -0.00014 2.09506 A17 2.09100 -0.00047 -0.00056 -0.00009 -0.00065 2.09035 A18 2.00596 0.00016 0.00060 0.00038 0.00098 2.00694 D1 0.25120 0.00107 0.00080 -0.00078 0.00002 0.25122 D2 2.92567 -0.00113 0.00023 -0.00059 -0.00036 2.92531 D3 3.11907 0.00050 0.00070 -0.00045 0.00025 3.11932 D4 -0.48965 -0.00169 0.00013 -0.00025 -0.00012 -0.48977 D5 -0.25229 -0.00107 -0.00133 0.00231 0.00097 -0.25131 D6 -2.92878 0.00105 -0.00144 0.00336 0.00192 -2.92686 D7 -3.12001 -0.00051 -0.00127 0.00183 0.00056 -3.11945 D8 0.48668 0.00160 -0.00138 0.00289 0.00151 0.48819 D9 -0.25189 -0.00105 -0.00135 0.00178 0.00043 -0.25146 D10 -2.92808 0.00106 -0.00074 0.00217 0.00144 -2.92665 D11 -3.11942 -0.00051 -0.00124 0.00132 0.00008 -3.11934 D12 0.48757 0.00161 -0.00063 0.00171 0.00108 0.48865 D13 0.25276 0.00105 0.00050 -0.00221 -0.00171 0.25105 D14 2.92661 -0.00112 0.00063 -0.00162 -0.00099 2.92561 D15 3.12030 0.00050 0.00038 -0.00175 -0.00137 3.11893 D16 -0.48904 -0.00167 0.00051 -0.00116 -0.00065 -0.48969 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-2.564086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476032 -1.176337 0.128928 2 1 0 0.223188 -0.378114 0.804720 3 6 0 0.601248 -0.877198 -1.213850 4 6 0 0.348131 -2.475683 0.579981 5 1 0 0.678282 0.145945 -1.532087 6 1 0 1.042099 -1.593602 -1.879775 7 1 0 0.232252 -2.671544 1.629822 8 1 0 0.773485 -3.281065 0.012823 9 6 0 -1.581592 -2.596668 -1.426539 10 1 0 -1.328605 -3.395556 -2.101506 11 6 0 -1.707107 -2.894798 -0.083591 12 6 0 -1.453300 -1.297697 -1.878699 13 1 0 -1.784455 -3.917687 0.235389 14 1 0 -2.146907 -2.177751 0.582402 15 1 0 -1.336718 -1.102834 -2.928664 16 1 0 -1.879856 -0.492065 -1.312798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381381 2.113443 0.000000 4 C 1.381343 2.113271 2.415999 0.000000 5 H 2.132676 2.437707 1.074258 3.382716 0.000000 6 H 2.128245 3.058519 1.072866 2.703711 1.810876 7 H 2.132547 2.437355 3.382648 1.074224 4.258504 8 H 2.128811 3.058931 2.704251 1.072956 3.760347 9 C 2.944594 3.627359 2.786863 2.786501 3.555292 10 H 3.627186 4.467569 3.294600 3.293627 4.110239 11 C 2.786462 3.293757 3.267522 2.199997 4.127268 12 C 2.787044 3.294993 2.200002 3.267707 2.597669 13 H 3.554734 4.108935 4.127523 2.597314 5.069728 14 H 2.843990 2.984203 3.531333 2.512764 4.225200 15 H 3.555325 4.110557 2.597539 4.127229 2.751381 16 H 2.845525 2.986580 2.512766 3.532885 2.645603 6 7 8 9 10 6 H 0.000000 7 H 3.759665 0.000000 8 H 2.549826 1.810838 0.000000 9 C 2.845228 3.554854 2.843687 0.000000 10 H 2.986041 4.108927 2.983669 1.076013 0.000000 11 C 3.532354 2.597450 2.512337 1.381356 2.113292 12 C 2.512882 4.127743 3.531314 1.381389 2.113340 13 H 4.226665 2.750350 2.645351 2.132662 2.437519 14 H 4.071032 2.646000 3.173391 2.128595 3.058763 15 H 2.645712 5.069745 4.224926 2.132577 2.437382 16 H 3.173746 4.227309 4.071365 2.128674 3.058790 11 12 13 14 15 11 C 0.000000 12 C 2.416105 0.000000 13 H 1.074259 3.382806 0.000000 14 H 1.072906 2.704183 1.810847 0.000000 15 H 3.382715 1.074239 4.258532 3.760245 0.000000 16 H 2.704426 1.072956 3.760435 2.550419 1.810817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440403 0.000199 0.304878 2 1 0 1.803911 -0.000249 1.317622 3 6 0 1.070085 1.208361 -0.253175 4 6 0 1.070599 -1.207638 -0.254123 5 1 0 1.357572 2.129529 0.218875 6 1 0 0.895772 1.275370 -1.309662 7 1 0 1.358617 -2.128974 0.217195 8 1 0 0.894678 -1.274456 -1.310448 9 6 0 -1.440378 -0.000569 -0.304822 10 1 0 -1.803645 -0.001158 -1.317660 11 6 0 -1.069879 -1.208221 0.254150 12 6 0 -1.070859 1.207883 0.253151 13 1 0 -1.357215 -2.129806 -0.217180 14 1 0 -0.894436 -1.274745 1.310523 15 1 0 -1.358698 2.128726 -0.219276 16 1 0 -0.896389 1.275673 1.309655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614695 3.6638047 2.3299833 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 227.7160588090 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) = -231.615185191 A.U. after 10 cycles Convg = 0.2196D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007122 -0.000021487 0.000005462 2 1 -0.000009058 -0.000008085 -0.000013919 3 6 -0.010530746 -0.002204539 -0.003347385 4 6 -0.010544867 -0.002117835 -0.003451403 5 1 -0.000006870 -0.000002360 0.000017173 6 1 -0.000025541 -0.000012638 -0.000070438 7 1 -0.000002543 0.000010267 0.000025990 8 1 0.000012780 0.000055369 0.000008705 9 6 0.000010016 -0.000010979 0.000031543 10 1 0.000003552 0.000012891 0.000010514 11 6 0.010525136 0.002180649 0.003333652 12 6 0.010540826 0.002157385 0.003487246 13 1 -0.000002786 -0.000002198 -0.000027161 14 1 0.000005206 0.000006415 0.000000784 15 1 -0.000002060 -0.000016475 -0.000015196 16 1 0.000034078 -0.000026380 0.000004435 ------------------------------------------------------------------- Cartesian Forces: Max 0.010544867 RMS 0.003256852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318956 RMS 0.001055323 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.37D-01 RLast= 8.59D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01136 0.01232 0.01423 0.01545 0.01683 Eigenvalues --- 0.02167 0.02202 0.02238 0.02374 0.02734 Eigenvalues --- 0.02856 0.03376 0.03624 0.04131 0.08137 Eigenvalues --- 0.09737 0.10525 0.11400 0.11483 0.11586 Eigenvalues --- 0.11762 0.12818 0.14830 0.15390 0.17520 Eigenvalues --- 0.17936 0.29324 0.36115 0.36765 0.38147 Eigenvalues --- 0.38818 0.39060 0.39371 0.39776 0.39847 Eigenvalues --- 0.41037 0.42132 0.46048 0.48221 0.51923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.14645125D-07. Quartic linear search produced a step of -0.04453. Iteration 1 RMS(Cart)= 0.00054721 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R2 2.61043 0.00117 0.00004 -0.00012 -0.00008 2.61035 R3 2.61036 0.00110 -0.00001 -0.00012 -0.00013 2.61023 R4 5.56448 -0.00056 -0.00004 -0.00005 -0.00008 5.56440 R5 5.26565 -0.00147 -0.00001 0.00025 0.00024 5.26589 R6 5.26675 -0.00148 0.00004 -0.00070 -0.00066 5.26609 R7 5.37436 -0.00036 -0.00001 0.00058 0.00057 5.37493 R8 5.37726 -0.00039 0.00006 -0.00153 -0.00147 5.37579 R9 2.03005 0.00062 -0.00002 0.00002 0.00000 2.03005 R10 2.02742 0.00079 0.00003 0.00006 0.00009 2.02751 R11 5.26641 -0.00148 -0.00001 -0.00016 -0.00017 5.26624 R12 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 R13 4.90864 -0.00115 0.00009 -0.00035 -0.00027 4.90837 R14 4.74844 -0.00133 -0.00002 -0.00009 -0.00012 4.74832 R15 2.02999 0.00065 0.00001 0.00001 0.00002 2.03001 R16 2.02759 0.00070 -0.00001 -0.00009 -0.00010 2.02749 R17 5.26572 -0.00147 -0.00003 0.00019 0.00016 5.26588 R18 4.15739 -0.00331 0.00000 0.00000 0.00000 4.15739 R19 4.90821 -0.00113 -0.00002 0.00040 0.00038 4.90859 R20 4.74843 -0.00135 -0.00005 -0.00009 -0.00014 4.74830 R21 4.90888 -0.00115 0.00000 -0.00034 -0.00033 4.90855 R22 5.37670 -0.00037 0.00005 -0.00104 -0.00099 5.37571 R23 4.74866 -0.00135 -0.00007 -0.00049 -0.00056 4.74810 R24 4.90847 -0.00113 0.00002 0.00012 0.00014 4.90861 R25 5.37379 -0.00036 -0.00017 0.00149 0.00132 5.37511 R26 4.74763 -0.00133 -0.00009 0.00095 0.00086 4.74849 R27 2.03337 -0.00002 0.00000 -0.00005 -0.00004 2.03332 R28 2.61038 0.00110 -0.00002 -0.00011 -0.00013 2.61026 R29 2.61045 0.00114 0.00004 -0.00016 -0.00012 2.61033 R30 2.03005 0.00062 0.00000 -0.00003 -0.00003 2.03003 R31 2.02750 0.00075 0.00002 -0.00004 -0.00002 2.02747 R32 2.03002 0.00064 0.00000 0.00003 0.00003 2.03005 R33 2.02759 0.00071 0.00000 -0.00009 -0.00009 2.02750 A1 2.06140 0.00008 -0.00003 -0.00009 -0.00012 2.06128 A2 2.06118 0.00009 0.00002 0.00008 0.00010 2.06128 A3 2.12880 -0.00029 0.00001 -0.00002 -0.00001 2.12880 A4 2.09521 -0.00059 -0.00005 -0.00016 -0.00021 2.09501 A5 2.08978 -0.00028 0.00014 0.00048 0.00062 2.09040 A6 2.00715 0.00001 -0.00007 0.00004 -0.00003 2.00712 A7 2.09510 -0.00054 0.00007 -0.00016 -0.00010 2.09501 A8 2.09065 -0.00040 -0.00003 -0.00043 -0.00046 2.09019 A9 2.00700 0.00006 -0.00001 0.00024 0.00023 2.00723 A10 2.06118 0.00009 -0.00001 0.00008 0.00007 2.06126 A11 2.06121 0.00009 -0.00002 0.00006 0.00005 2.06126 A12 2.12893 -0.00030 0.00002 -0.00015 -0.00012 2.12881 A13 2.09523 -0.00057 -0.00001 -0.00016 -0.00017 2.09506 A14 2.09034 -0.00036 0.00007 -0.00021 -0.00014 2.09020 A15 2.00704 0.00005 -0.00004 0.00023 0.00019 2.00722 A16 2.09506 -0.00057 0.00001 -0.00012 -0.00011 2.09495 A17 2.09035 -0.00035 0.00003 -0.00002 0.00001 2.09036 A18 2.00694 0.00004 -0.00004 0.00026 0.00022 2.00716 D1 0.25122 0.00106 0.00000 -0.00002 -0.00002 0.25120 D2 2.92531 -0.00102 0.00002 0.00089 0.00090 2.92621 D3 3.11932 0.00055 -0.00001 -0.00013 -0.00014 3.11918 D4 -0.48977 -0.00153 0.00001 0.00077 0.00077 -0.48900 D5 -0.25131 -0.00107 -0.00004 -0.00011 -0.00016 -0.25147 D6 -2.92686 0.00107 -0.00009 0.00067 0.00058 -2.92628 D7 -3.11945 -0.00055 -0.00003 0.00003 0.00000 -3.11945 D8 0.48819 0.00158 -0.00007 0.00081 0.00074 0.48893 D9 -0.25146 -0.00106 -0.00002 0.00001 -0.00001 -0.25147 D10 -2.92665 0.00106 -0.00006 0.00030 0.00024 -2.92641 D11 -3.11934 -0.00056 0.00000 0.00002 0.00001 -3.11933 D12 0.48865 0.00156 -0.00005 0.00031 0.00026 0.48892 D13 0.25105 0.00107 0.00008 0.00004 0.00011 0.25116 D14 2.92561 -0.00104 0.00004 0.00041 0.00046 2.92607 D15 3.11893 0.00057 0.00006 0.00003 0.00010 3.11902 D16 -0.48969 -0.00155 0.00003 0.00041 0.00044 -0.48925 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.943947D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0012 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0011 ! ! R4 R(1,9) 2.9446 -DE/DX = -0.0006 ! ! R5 R(1,11) 2.7865 -DE/DX = -0.0015 ! ! R6 R(1,12) 2.787 -DE/DX = -0.0015 ! ! R7 R(1,14) 2.844 -DE/DX = -0.0004 ! ! R8 R(1,16) 2.8455 -DE/DX = -0.0004 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0006 ! ! R10 R(3,6) 1.0729 -DE/DX = 0.0008 ! ! R11 R(3,9) 2.7869 -DE/DX = -0.0015 ! ! R12 R(3,12) 2.2 -DE/DX = -0.0033 ! ! R13 R(3,15) 2.5975 -DE/DX = -0.0012 ! ! R14 R(3,16) 2.5128 -DE/DX = -0.0013 ! ! R15 R(4,7) 1.0742 -DE/DX = 0.0006 ! ! R16 R(4,8) 1.073 -DE/DX = 0.0007 ! ! R17 R(4,9) 2.7865 -DE/DX = -0.0015 ! ! R18 R(4,11) 2.2 -DE/DX = -0.0033 ! ! R19 R(4,13) 2.5973 -DE/DX = -0.0011 ! ! R20 R(4,14) 2.5128 -DE/DX = -0.0014 ! ! R21 R(5,12) 2.5977 -DE/DX = -0.0012 ! ! R22 R(6,9) 2.8452 -DE/DX = -0.0004 ! ! R23 R(6,12) 2.5129 -DE/DX = -0.0013 ! ! R24 R(7,11) 2.5974 -DE/DX = -0.0011 ! ! R25 R(8,9) 2.8437 -DE/DX = -0.0004 ! ! R26 R(8,11) 2.5123 -DE/DX = -0.0013 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3814 -DE/DX = 0.0011 ! ! R29 R(9,12) 1.3814 -DE/DX = 0.0011 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0006 ! ! R31 R(11,14) 1.0729 -DE/DX = 0.0007 ! ! R32 R(12,15) 1.0742 -DE/DX = 0.0006 ! ! R33 R(12,16) 1.073 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 118.1096 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 118.097 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.9715 -DE/DX = -0.0003 ! ! A4 A(1,3,5) 120.0468 -DE/DX = -0.0006 ! ! A5 A(1,3,6) 119.7355 -DE/DX = -0.0003 ! ! A6 A(5,3,6) 115.001 -DE/DX = 0.0 ! ! A7 A(1,4,7) 120.0406 -DE/DX = -0.0005 ! ! A8 A(1,4,8) 119.7854 -DE/DX = -0.0004 ! ! A9 A(7,4,8) 114.9926 -DE/DX = 0.0001 ! ! A10 A(10,9,11) 118.0972 -DE/DX = 0.0001 ! ! A11 A(10,9,12) 118.0989 -DE/DX = 0.0001 ! ! A12 A(11,9,12) 121.9789 -DE/DX = -0.0003 ! ! A13 A(9,11,13) 120.0477 -DE/DX = -0.0006 ! ! A14 A(9,11,14) 119.7677 -DE/DX = -0.0004 ! ! A15 A(13,11,14) 114.9947 -DE/DX = 0.0 ! ! A16 A(9,12,15) 120.0383 -DE/DX = -0.0006 ! ! A17 A(9,12,16) 119.7685 -DE/DX = -0.0004 ! ! A18 A(15,12,16) 114.9891 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 14.3937 -DE/DX = 0.0011 ! ! D2 D(2,1,3,6) 167.6079 -DE/DX = -0.001 ! ! D3 D(4,1,3,5) 178.7239 -DE/DX = 0.0005 ! ! D4 D(4,1,3,6) -28.0619 -DE/DX = -0.0015 ! ! D5 D(2,1,4,7) -14.3993 -DE/DX = -0.0011 ! ! D6 D(2,1,4,8) -167.6967 -DE/DX = 0.0011 ! ! D7 D(3,1,4,7) -178.7314 -DE/DX = -0.0005 ! ! D8 D(3,1,4,8) 27.9712 -DE/DX = 0.0016 ! ! D9 D(10,9,11,13) -14.4075 -DE/DX = -0.0011 ! ! D10 D(10,9,11,14) -167.6846 -DE/DX = 0.0011 ! ! D11 D(12,9,11,13) -178.7252 -DE/DX = -0.0006 ! ! D12 D(12,9,11,14) 27.9977 -DE/DX = 0.0016 ! ! D13 D(10,9,12,15) 14.3839 -DE/DX = 0.0011 ! ! D14 D(10,9,12,16) 167.6254 -DE/DX = -0.001 ! ! D15 D(11,9,12,15) 178.7013 -DE/DX = 0.0006 ! ! D16 D(11,9,12,16) -28.0571 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476032 -1.176337 0.128928 2 1 0 0.223188 -0.378114 0.804720 3 6 0 0.601248 -0.877198 -1.213850 4 6 0 0.348131 -2.475683 0.579981 5 1 0 0.678282 0.145945 -1.532087 6 1 0 1.042099 -1.593602 -1.879775 7 1 0 0.232252 -2.671544 1.629822 8 1 0 0.773485 -3.281065 0.012823 9 6 0 -1.581592 -2.596668 -1.426539 10 1 0 -1.328605 -3.395556 -2.101506 11 6 0 -1.707107 -2.894798 -0.083591 12 6 0 -1.453300 -1.297697 -1.878699 13 1 0 -1.784455 -3.917687 0.235389 14 1 0 -2.146907 -2.177751 0.582402 15 1 0 -1.336718 -1.102834 -2.928664 16 1 0 -1.879856 -0.492065 -1.312798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381381 2.113443 0.000000 4 C 1.381343 2.113271 2.415999 0.000000 5 H 2.132676 2.437707 1.074258 3.382716 0.000000 6 H 2.128245 3.058519 1.072866 2.703711 1.810876 7 H 2.132547 2.437355 3.382648 1.074224 4.258504 8 H 2.128811 3.058931 2.704251 1.072956 3.760347 9 C 2.944594 3.627359 2.786863 2.786501 3.555292 10 H 3.627186 4.467569 3.294600 3.293627 4.110239 11 C 2.786462 3.293757 3.267522 2.199997 4.127268 12 C 2.787044 3.294993 2.200002 3.267707 2.597669 13 H 3.554734 4.108935 4.127523 2.597314 5.069728 14 H 2.843990 2.984203 3.531333 2.512764 4.225200 15 H 3.555325 4.110557 2.597539 4.127229 2.751381 16 H 2.845525 2.986580 2.512766 3.532885 2.645603 6 7 8 9 10 6 H 0.000000 7 H 3.759665 0.000000 8 H 2.549826 1.810838 0.000000 9 C 2.845228 3.554854 2.843687 0.000000 10 H 2.986041 4.108927 2.983669 1.076013 0.000000 11 C 3.532354 2.597450 2.512337 1.381356 2.113292 12 C 2.512882 4.127743 3.531314 1.381389 2.113340 13 H 4.226665 2.750350 2.645351 2.132662 2.437519 14 H 4.071032 2.646000 3.173391 2.128595 3.058763 15 H 2.645712 5.069745 4.224926 2.132577 2.437382 16 H 3.173746 4.227309 4.071365 2.128674 3.058790 11 12 13 14 15 11 C 0.000000 12 C 2.416105 0.000000 13 H 1.074259 3.382806 0.000000 14 H 1.072906 2.704183 1.810847 0.000000 15 H 3.382715 1.074239 4.258532 3.760245 0.000000 16 H 2.704426 1.072956 3.760435 2.550419 1.810817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440403 0.000199 0.304878 2 1 0 1.803911 -0.000249 1.317622 3 6 0 1.070085 1.208361 -0.253175 4 6 0 1.070599 -1.207638 -0.254123 5 1 0 1.357572 2.129529 0.218875 6 1 0 0.895772 1.275370 -1.309662 7 1 0 1.358617 -2.128974 0.217195 8 1 0 0.894678 -1.274456 -1.310448 9 6 0 -1.440378 -0.000569 -0.304822 10 1 0 -1.803645 -0.001158 -1.317660 11 6 0 -1.069879 -1.208221 0.254150 12 6 0 -1.070859 1.207883 0.253151 13 1 0 -1.357215 -2.129806 -0.217180 14 1 0 -0.894436 -1.274745 1.310523 15 1 0 -1.358698 2.128726 -0.219276 16 1 0 -0.896389 1.275673 1.309655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614695 3.6638047 2.3299833 ********************************************************************** 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 -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08954 -1.03943 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57883 -0.52962 -0.51246 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47967 -0.30270 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28180 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32983 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41746 0.53953 0.53995 Alpha virt. eigenvalues -- 0.58235 0.58629 0.87528 0.88083 0.88577 Alpha virt. eigenvalues -- 0.93214 0.98207 0.99650 1.06221 1.07151 Alpha virt. eigenvalues -- 1.07221 1.08348 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30009 1.30329 1.31628 1.33882 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40391 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46202 1.51048 1.60784 1.64782 1.65628 Alpha virt. eigenvalues -- 1.75792 1.86352 1.97254 2.23376 2.26202 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272740 0.405876 0.441223 0.441392 -0.046079 -0.051725 2 H 0.405876 0.464207 -0.040873 -0.040908 -0.002138 0.002197 3 C 0.441223 -0.040873 5.304055 -0.106005 0.389704 0.397115 4 C 0.441392 -0.040908 -0.106005 5.304138 0.003063 0.000583 5 H -0.046079 -0.002138 0.389704 0.003063 0.470942 -0.023624 6 H -0.051725 0.002197 0.397115 0.000583 -0.023624 0.469769 7 H -0.046099 -0.002136 0.003063 0.389700 -0.000058 -0.000016 8 H -0.051625 0.002194 0.000592 0.397090 -0.000016 0.001813 9 C -0.038462 0.000025 -0.036282 -0.036308 0.000512 -0.003739 10 H 0.000026 0.000003 0.000135 0.000129 -0.000007 0.000264 11 C -0.036312 0.000128 -0.016857 0.096326 0.000124 0.000321 12 C -0.036253 0.000135 0.096474 -0.016846 -0.006578 -0.011843 13 H 0.000513 -0.000007 0.000124 -0.006584 0.000000 -0.000005 14 H -0.003748 0.000266 0.000323 -0.011851 -0.000005 0.000002 15 H 0.000512 -0.000007 -0.006577 0.000124 -0.000047 -0.000246 16 H -0.003737 0.000264 -0.011848 0.000321 -0.000246 0.000523 7 8 9 10 11 12 1 C -0.046099 -0.051625 -0.038462 0.000026 -0.036312 -0.036253 2 H -0.002136 0.002194 0.000025 0.000003 0.000128 0.000135 3 C 0.003063 0.000592 -0.036282 0.000135 -0.016857 0.096474 4 C 0.389700 0.397090 -0.036308 0.000129 0.096326 -0.016846 5 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 -0.006578 6 H -0.000016 0.001813 -0.003739 0.000264 0.000321 -0.011843 7 H 0.470922 -0.023626 0.000512 -0.000007 -0.006575 0.000123 8 H -0.023626 0.469693 -0.003752 0.000267 -0.011871 0.000323 9 C 0.000512 -0.003752 5.272708 0.405880 0.441365 0.441275 10 H -0.000007 0.000267 0.405880 0.464239 -0.040909 -0.040897 11 C -0.006575 -0.011871 0.441365 -0.040909 5.304185 -0.105978 12 C 0.000123 0.000323 0.441275 -0.040897 -0.105978 5.303968 13 H -0.000047 -0.000246 -0.046083 -0.002136 0.389695 0.003062 14 H -0.000245 0.000524 -0.051659 0.002195 0.397093 0.000590 15 H 0.000000 -0.000005 -0.046099 -0.002140 0.003064 0.389699 16 H -0.000005 0.000002 -0.051653 0.002195 0.000585 0.397086 13 14 15 16 1 C 0.000513 -0.003748 0.000512 -0.003737 2 H -0.000007 0.000266 -0.000007 0.000264 3 C 0.000124 0.000323 -0.006577 -0.011848 4 C -0.006584 -0.011851 0.000124 0.000321 5 H 0.000000 -0.000005 -0.000047 -0.000246 6 H -0.000005 0.000002 -0.000246 0.000523 7 H -0.000047 -0.000245 0.000000 -0.000005 8 H -0.000246 0.000524 -0.000005 0.000002 9 C -0.046083 -0.051659 -0.046099 -0.051653 10 H -0.002136 0.002195 -0.002140 0.002195 11 C 0.389695 0.397093 0.003064 0.000585 12 C 0.003062 0.000590 0.389699 0.397086 13 H 0.470926 -0.023625 -0.000058 -0.000016 14 H -0.023625 0.469709 -0.000016 0.001812 15 H -0.000058 -0.000016 0.470971 -0.023637 16 H -0.000016 0.001812 -0.023637 0.469745 Mulliken atomic charges: 1 1 C -0.248242 2 H 0.210775 3 C -0.414365 4 C -0.414364 5 H 0.214453 6 H 0.218613 7 H 0.214494 8 H 0.218642 9 C -0.248240 10 H 0.210764 11 C -0.414384 12 C -0.414341 13 H 0.214489 14 H 0.218634 15 H 0.214462 16 H 0.218609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 2 H 0.000000 3 C 0.018700 4 C 0.018772 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.037475 10 H 0.000000 11 C 0.018739 12 C 0.018731 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): = 594.6737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0011 Z= -0.0001 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6198 ZZ= -36.6098 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2408 YY= 3.1154 ZZ= 2.1254 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0065 ZZZ= 0.0001 XYY= 0.0008 XXY= 0.0013 XXZ= 0.0018 XZZ= -0.0004 YZZ= 0.0014 YYZ= 0.0004 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9164 YYYY= -307.7637 ZZZZ= -87.0904 XXXY= -0.0183 XXXZ= 13.5710 YYYX= -0.0028 YYYZ= 0.0073 ZZZX= 2.5944 ZZZY= 0.0031 XXYY= -116.4175 XXZZ= -78.7504 YYZZ= -68.7656 XXYZ= -0.0010 YYXZ= 4.1276 ZZXY= -0.0008 N-N= 2.277160588090D+02 E-N=-9.937043160537D+02 KE= 2.311151571019D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc, modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,0.4760324705,-1.176337387,0.1289276145|H,0.2231876459,-0.378113772 5,0.8047202653|C,0.6012475123,-0.8771975839,-1.2138498456|C,0.34813071 39,-2.4756831895,0.5799806966|H,0.6782821176,0.1459450253,-1.532086975 7|H,1.04209918,-1.5936018383,-1.8797745664|H,0.2322522961,-2.671543808 ,1.6298224619|H,0.773485461,-3.2810653509,0.0128233271|C,-1.5815920557 ,-2.5966684652,-1.4265392938|H,-1.3286048628,-3.3955557777,-2.10150621 45|C,-1.7071071914,-2.894798272,-0.0835914733|C,-1.4532999725,-1.29769 65461,-1.8786987961|H,-1.7844547481,-3.9176868542,0.2353886401|H,-2.14 69065613,-2.1777508406,0.5824022537|H,-1.3367177093,-1.1028335297,-2.9 286640078|H,-1.879855606,-0.4920650996,-1.312798436||Version=IA32W-G03 RevE.01|State=1-A|HF=-231.6151852|RMSD=2.196e-009|RMSF=3.257e-003|Ther mal=0.|Dipole=0.0000716,-0.000249,0.0003508|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:37:22 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 2\ChairTSOptFreq2.chk Charge = 0 Multiplicity = 1 C,0,0.4760324705,-1.176337387,0.1289276145 H,0,0.2231876459,-0.3781137725,0.8047202653 C,0,0.6012475123,-0.8771975839,-1.2138498456 C,0,0.3481307139,-2.4756831895,0.5799806966 H,0,0.6782821176,0.1459450253,-1.5320869757 H,0,1.04209918,-1.5936018383,-1.8797745664 H,0,0.2322522961,-2.671543808,1.6298224619 H,0,0.773485461,-3.2810653509,0.0128233271 C,0,-1.5815920557,-2.5966684652,-1.4265392938 H,0,-1.3286048628,-3.3955557777,-2.1015062145 C,0,-1.7071071914,-2.894798272,-0.0835914733 C,0,-1.4532999725,-1.2976965461,-1.8786987961 H,0,-1.7844547481,-3.9176868542,0.2353886401 H,0,-2.1469065613,-2.1777508406,0.5824022537 H,0,-1.3367177093,-1.1028335297,-2.9286640078 H,0,-1.879855606,-0.4920650996,-1.312798436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9446 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7865 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.787 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.844 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.8455 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0729 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.7869 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(3,15) 2.5975 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5128 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.073 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.7865 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R19 R(4,13) 2.5973 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.5128 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.5977 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.8452 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.5129 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.5974 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.8437 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.5123 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.0729 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.073 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1096 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.097 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9715 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 120.0468 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.7355 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 115.001 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 120.0406 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 119.7854 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 114.9926 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.0972 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.0989 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.9789 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 120.0477 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.7677 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 114.9947 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 120.0383 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 119.7685 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 114.9891 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 14.3937 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 167.6079 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 178.7239 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) -28.0619 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -14.3993 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -167.6967 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -178.7314 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 27.9712 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) -14.4075 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) -167.6846 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -178.7252 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 27.9977 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 14.3839 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 167.6254 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 178.7013 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) -28.0571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476032 -1.176337 0.128928 2 1 0 0.223188 -0.378114 0.804720 3 6 0 0.601248 -0.877198 -1.213850 4 6 0 0.348131 -2.475683 0.579981 5 1 0 0.678282 0.145945 -1.532087 6 1 0 1.042099 -1.593602 -1.879775 7 1 0 0.232252 -2.671544 1.629822 8 1 0 0.773485 -3.281065 0.012823 9 6 0 -1.581592 -2.596668 -1.426539 10 1 0 -1.328605 -3.395556 -2.101506 11 6 0 -1.707107 -2.894798 -0.083591 12 6 0 -1.453300 -1.297697 -1.878699 13 1 0 -1.784455 -3.917687 0.235389 14 1 0 -2.146907 -2.177751 0.582402 15 1 0 -1.336718 -1.102834 -2.928664 16 1 0 -1.879856 -0.492065 -1.312798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381381 2.113443 0.000000 4 C 1.381343 2.113271 2.415999 0.000000 5 H 2.132676 2.437707 1.074258 3.382716 0.000000 6 H 2.128245 3.058519 1.072866 2.703711 1.810876 7 H 2.132547 2.437355 3.382648 1.074224 4.258504 8 H 2.128811 3.058931 2.704251 1.072956 3.760347 9 C 2.944594 3.627359 2.786863 2.786501 3.555292 10 H 3.627186 4.467569 3.294600 3.293627 4.110239 11 C 2.786462 3.293757 3.267522 2.199997 4.127268 12 C 2.787044 3.294993 2.200002 3.267707 2.597669 13 H 3.554734 4.108935 4.127523 2.597314 5.069728 14 H 2.843990 2.984203 3.531333 2.512764 4.225200 15 H 3.555325 4.110557 2.597539 4.127229 2.751381 16 H 2.845525 2.986580 2.512766 3.532885 2.645603 6 7 8 9 10 6 H 0.000000 7 H 3.759665 0.000000 8 H 2.549826 1.810838 0.000000 9 C 2.845228 3.554854 2.843687 0.000000 10 H 2.986041 4.108927 2.983669 1.076013 0.000000 11 C 3.532354 2.597450 2.512337 1.381356 2.113292 12 C 2.512882 4.127743 3.531314 1.381389 2.113340 13 H 4.226665 2.750350 2.645351 2.132662 2.437519 14 H 4.071032 2.646000 3.173391 2.128595 3.058763 15 H 2.645712 5.069745 4.224926 2.132577 2.437382 16 H 3.173746 4.227309 4.071365 2.128674 3.058790 11 12 13 14 15 11 C 0.000000 12 C 2.416105 0.000000 13 H 1.074259 3.382806 0.000000 14 H 1.072906 2.704183 1.810847 0.000000 15 H 3.382715 1.074239 4.258532 3.760245 0.000000 16 H 2.704426 1.072956 3.760435 2.550419 1.810817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440403 0.000199 0.304878 2 1 0 1.803911 -0.000249 1.317622 3 6 0 1.070085 1.208361 -0.253175 4 6 0 1.070599 -1.207638 -0.254123 5 1 0 1.357572 2.129529 0.218875 6 1 0 0.895772 1.275370 -1.309662 7 1 0 1.358617 -2.128974 0.217195 8 1 0 0.894678 -1.274456 -1.310448 9 6 0 -1.440378 -0.000569 -0.304822 10 1 0 -1.803645 -0.001158 -1.317660 11 6 0 -1.069879 -1.208221 0.254150 12 6 0 -1.070859 1.207883 0.253151 13 1 0 -1.357215 -2.129806 -0.217180 14 1 0 -0.894436 -1.274745 1.310523 15 1 0 -1.358698 2.128726 -0.219276 16 1 0 -0.896389 1.275673 1.309655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614695 3.6638047 2.3299833 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 227.7160588090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 2\ChairTSOptFreq2.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185191 A.U. after 1 cycles Convg = 0.6357D-09 -V/T = 2.0022 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.70D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08954 -1.03943 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57883 -0.52962 -0.51246 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47967 -0.30270 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28180 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32983 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41746 0.53953 0.53995 Alpha virt. eigenvalues -- 0.58235 0.58629 0.87528 0.88083 0.88577 Alpha virt. eigenvalues -- 0.93214 0.98207 0.99650 1.06221 1.07151 Alpha virt. eigenvalues -- 1.07221 1.08348 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30009 1.30329 1.31628 1.33882 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40391 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46202 1.51048 1.60784 1.64782 1.65628 Alpha virt. eigenvalues -- 1.75792 1.86352 1.97254 2.23376 2.26202 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272740 0.405876 0.441223 0.441392 -0.046079 -0.051725 2 H 0.405876 0.464207 -0.040873 -0.040908 -0.002138 0.002197 3 C 0.441223 -0.040873 5.304055 -0.106005 0.389704 0.397115 4 C 0.441392 -0.040908 -0.106005 5.304138 0.003063 0.000583 5 H -0.046079 -0.002138 0.389704 0.003063 0.470942 -0.023624 6 H -0.051725 0.002197 0.397115 0.000583 -0.023624 0.469769 7 H -0.046099 -0.002136 0.003063 0.389700 -0.000058 -0.000016 8 H -0.051625 0.002194 0.000592 0.397090 -0.000016 0.001813 9 C -0.038462 0.000025 -0.036282 -0.036308 0.000512 -0.003739 10 H 0.000026 0.000003 0.000135 0.000129 -0.000007 0.000264 11 C -0.036312 0.000128 -0.016857 0.096326 0.000124 0.000321 12 C -0.036253 0.000135 0.096474 -0.016846 -0.006578 -0.011843 13 H 0.000513 -0.000007 0.000124 -0.006584 0.000000 -0.000005 14 H -0.003748 0.000266 0.000323 -0.011851 -0.000005 0.000002 15 H 0.000512 -0.000007 -0.006577 0.000124 -0.000047 -0.000246 16 H -0.003737 0.000264 -0.011848 0.000321 -0.000246 0.000523 7 8 9 10 11 12 1 C -0.046099 -0.051625 -0.038462 0.000026 -0.036312 -0.036253 2 H -0.002136 0.002194 0.000025 0.000003 0.000128 0.000135 3 C 0.003063 0.000592 -0.036282 0.000135 -0.016857 0.096474 4 C 0.389700 0.397090 -0.036308 0.000129 0.096326 -0.016846 5 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 -0.006578 6 H -0.000016 0.001813 -0.003739 0.000264 0.000321 -0.011843 7 H 0.470922 -0.023626 0.000512 -0.000007 -0.006575 0.000123 8 H -0.023626 0.469693 -0.003752 0.000267 -0.011871 0.000323 9 C 0.000512 -0.003752 5.272708 0.405880 0.441365 0.441275 10 H -0.000007 0.000267 0.405880 0.464239 -0.040909 -0.040897 11 C -0.006575 -0.011871 0.441365 -0.040909 5.304185 -0.105978 12 C 0.000123 0.000323 0.441275 -0.040897 -0.105978 5.303968 13 H -0.000047 -0.000246 -0.046083 -0.002136 0.389695 0.003062 14 H -0.000245 0.000524 -0.051659 0.002195 0.397093 0.000590 15 H 0.000000 -0.000005 -0.046099 -0.002140 0.003064 0.389699 16 H -0.000005 0.000002 -0.051653 0.002195 0.000585 0.397086 13 14 15 16 1 C 0.000513 -0.003748 0.000512 -0.003737 2 H -0.000007 0.000266 -0.000007 0.000264 3 C 0.000124 0.000323 -0.006577 -0.011848 4 C -0.006584 -0.011851 0.000124 0.000321 5 H 0.000000 -0.000005 -0.000047 -0.000246 6 H -0.000005 0.000002 -0.000246 0.000523 7 H -0.000047 -0.000245 0.000000 -0.000005 8 H -0.000246 0.000524 -0.000005 0.000002 9 C -0.046083 -0.051659 -0.046099 -0.051653 10 H -0.002136 0.002195 -0.002140 0.002195 11 C 0.389695 0.397093 0.003064 0.000585 12 C 0.003062 0.000590 0.389699 0.397086 13 H 0.470926 -0.023625 -0.000058 -0.000016 14 H -0.023625 0.469709 -0.000016 0.001812 15 H -0.000058 -0.000016 0.470971 -0.023637 16 H -0.000016 0.001812 -0.023637 0.469745 Mulliken atomic charges: 1 1 C -0.248242 2 H 0.210775 3 C -0.414365 4 C -0.414364 5 H 0.214453 6 H 0.218613 7 H 0.214494 8 H 0.218642 9 C -0.248240 10 H 0.210764 11 C -0.414384 12 C -0.414341 13 H 0.214489 14 H 0.218634 15 H 0.214462 16 H 0.218609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 2 H 0.000000 3 C 0.018700 4 C 0.018772 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.037475 10 H 0.000000 11 C 0.018739 12 C 0.018731 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.165047 2 H 0.022982 3 C 0.068090 4 C 0.067935 5 H 0.009170 6 H -0.006245 7 H 0.009240 8 H -0.006129 9 C -0.165051 10 H 0.022967 11 C 0.067941 12 C 0.068126 13 H 0.009232 14 H -0.006167 15 H 0.009155 16 H -0.006200 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142064 2 H 0.000000 3 C 0.071015 4 C 0.071046 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.142084 10 H 0.000000 11 C 0.071006 12 C 0.071081 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0011 Z= -0.0001 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6198 ZZ= -36.6098 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2408 YY= 3.1154 ZZ= 2.1254 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0065 ZZZ= 0.0001 XYY= 0.0008 XXY= 0.0013 XXZ= 0.0018 XZZ= -0.0004 YZZ= 0.0014 YYZ= 0.0004 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9164 YYYY= -307.7637 ZZZZ= -87.0904 XXXY= -0.0183 XXXZ= 13.5710 YYYX= -0.0028 YYYZ= 0.0073 ZZZX= 2.5944 ZZZY= 0.0031 XXYY= -116.4175 XXZZ= -78.7504 YYZZ= -68.7656 XXYZ= -0.0010 YYXZ= 4.1276 ZZXY= -0.0008 N-N= 2.277160588090D+02 E-N=-9.937043159815D+02 KE= 2.311151570744D+02 Exact polarizability: 68.591 -0.004 74.381 1.941 0.002 51.052 Approx polarizability: 64.188 -0.005 74.062 4.848 0.003 46.319 Full mass-weighted force constant matrix: Low frequencies --- -765.1172 -0.0008 -0.0007 -0.0007 7.0731 57.3544 Low frequencies --- 70.6402 202.1358 304.9589 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0497198 2.2657888 0.4702439 Diagonal vibrational hyperpolarizability: -0.0112132 0.0417573 0.0038859 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -765.1172 202.1357 304.9485 Red. masses -- 10.1358 2.3031 6.3224 Frc consts -- 3.4959 0.0554 0.3464 IR Inten -- 0.2687 1.4061 0.0000 Raman Activ -- 0.0001 0.0000 73.7991 Depolar (P) -- 0.3563 0.2385 0.2386 Depolar (U) -- 0.5254 0.3852 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.19 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.22 0.00 0.22 0.00 -0.02 3 6 0.44 -0.06 -0.06 0.04 0.03 0.16 0.32 0.01 -0.04 4 6 -0.44 -0.06 0.06 -0.04 0.03 -0.16 0.32 -0.01 -0.04 5 1 0.04 0.01 0.03 0.02 -0.05 0.33 0.27 0.01 -0.01 6 1 -0.18 -0.04 0.06 0.15 0.20 0.15 0.18 0.00 -0.01 7 1 -0.04 0.01 -0.03 -0.02 -0.05 -0.33 0.27 -0.01 -0.01 8 1 0.18 -0.04 -0.06 -0.15 0.20 -0.15 0.18 0.00 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.19 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.22 0.00 -0.22 0.00 0.02 11 6 0.44 -0.06 -0.06 0.04 0.03 0.16 -0.32 -0.01 0.04 12 6 -0.44 -0.06 0.06 -0.04 0.03 -0.16 -0.32 0.01 0.04 13 1 0.04 0.01 0.03 0.02 -0.05 0.33 -0.27 -0.01 0.01 14 1 -0.18 -0.04 0.06 0.15 0.20 0.15 -0.18 0.00 0.01 15 1 -0.04 0.01 -0.03 -0.02 -0.05 -0.33 -0.27 0.01 0.01 16 1 0.18 -0.04 -0.06 -0.15 0.20 -0.15 -0.18 0.00 0.01 4 5 6 A A A Frequencies -- 378.0870 408.3921 496.4565 Red. masses -- 4.3105 1.9204 1.8446 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1482 0.0000 Raman Activ -- 25.3002 0.0000 7.5591 Depolar (P) -- 0.7500 0.6466 0.7420 Depolar (U) -- 0.8571 0.7854 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.12 0.00 -0.11 -0.02 0.00 0.12 2 1 0.00 0.10 0.00 0.45 0.00 -0.23 -0.13 0.00 0.15 3 6 0.20 0.16 -0.03 -0.06 0.03 0.05 0.01 -0.09 -0.07 4 6 -0.20 0.16 0.03 -0.06 -0.03 0.05 0.01 0.09 -0.07 5 1 0.20 0.13 0.03 0.03 -0.01 0.08 -0.04 0.03 -0.28 6 1 0.26 0.21 -0.04 -0.25 0.14 0.09 0.01 -0.35 -0.08 7 1 -0.20 0.13 -0.03 0.03 0.01 0.08 -0.04 -0.03 -0.28 8 1 -0.26 0.21 0.04 -0.25 -0.14 0.09 0.01 0.35 -0.08 9 6 0.00 -0.12 0.00 0.12 0.00 -0.11 0.02 0.00 -0.12 10 1 0.00 -0.10 0.00 0.45 0.00 -0.23 0.13 0.00 -0.15 11 6 -0.20 -0.16 0.03 -0.06 0.03 0.05 -0.01 0.09 0.07 12 6 0.20 -0.16 -0.03 -0.06 -0.03 0.05 -0.01 -0.09 0.07 13 1 -0.20 -0.13 -0.03 0.03 -0.01 0.08 0.04 -0.03 0.28 14 1 -0.26 -0.21 0.04 -0.25 0.14 0.09 -0.01 0.35 0.08 15 1 0.20 -0.13 0.03 0.03 0.01 0.08 0.04 0.03 0.28 16 1 0.26 -0.21 -0.04 -0.25 -0.14 0.09 -0.01 -0.35 0.08 7 8 9 A A A Frequencies -- 502.7861 521.3609 842.8701 Red. masses -- 1.6707 2.4453 1.1515 Frc consts -- 0.2488 0.3916 0.4820 IR Inten -- 3.7575 0.0000 22.1222 Raman Activ -- 0.0000 34.1211 0.0055 Depolar (P) -- 0.7492 0.5574 0.6959 Depolar (U) -- 0.8566 0.7158 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.09 0.21 0.00 0.03 -0.02 0.05 0.00 2 1 -0.24 0.00 -0.02 0.55 0.00 -0.09 0.04 0.08 -0.02 3 6 0.04 0.08 0.02 -0.06 -0.05 0.07 -0.01 -0.03 0.02 4 6 0.04 -0.08 0.02 -0.06 0.05 0.07 0.02 -0.04 -0.02 5 1 0.01 -0.04 0.27 -0.03 0.01 -0.06 -0.35 0.02 0.12 6 1 0.15 0.33 0.02 -0.17 -0.14 0.09 -0.24 0.00 0.06 7 1 0.01 0.04 0.27 -0.03 -0.01 -0.06 0.48 0.03 -0.16 8 1 0.15 -0.33 0.02 -0.17 0.14 0.09 0.19 0.01 -0.05 9 6 -0.08 0.00 -0.09 -0.21 0.00 -0.03 -0.02 0.05 0.00 10 1 -0.24 0.00 -0.02 -0.55 0.00 0.09 0.03 0.08 -0.01 11 6 0.04 0.08 0.02 0.06 0.05 -0.07 -0.01 -0.03 0.02 12 6 0.04 -0.08 0.02 0.06 -0.05 -0.07 0.02 -0.04 -0.02 13 1 0.01 -0.04 0.27 0.03 -0.01 0.06 -0.36 0.02 0.12 14 1 0.15 0.33 0.02 0.17 0.14 -0.09 -0.23 0.00 0.06 15 1 0.01 0.04 0.27 0.03 0.01 0.06 0.46 0.03 -0.15 16 1 0.15 -0.33 0.02 0.17 -0.14 -0.09 0.19 0.01 -0.05 10 11 12 A A A Frequencies -- 843.1169 846.3912 870.2333 Red. masses -- 1.4444 1.3498 1.0880 Frc consts -- 0.6049 0.5697 0.4854 IR Inten -- 63.0344 0.0115 0.0003 Raman Activ -- 0.0001 12.6308 0.5283 Depolar (P) -- 0.7438 0.7181 0.7500 Depolar (U) -- 0.8531 0.8359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.01 -0.11 0.00 0.04 0.00 -0.01 0.00 2 1 -0.23 0.01 0.12 0.32 0.00 -0.12 0.00 0.03 0.00 3 6 -0.04 -0.03 0.00 0.01 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.03 0.02 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.03 5 1 -0.47 0.02 0.15 0.36 0.01 -0.15 -0.26 -0.07 0.22 6 1 0.12 0.03 -0.03 -0.17 -0.04 0.05 0.32 0.14 -0.08 7 1 -0.32 -0.01 0.10 0.35 -0.01 -0.14 0.26 -0.07 -0.22 8 1 0.20 -0.03 -0.05 -0.18 0.04 0.05 -0.32 0.14 0.08 9 6 0.13 0.01 -0.01 0.11 0.00 -0.04 0.00 0.01 0.00 10 1 -0.23 0.01 0.12 -0.32 0.00 0.12 0.00 -0.03 0.00 11 6 -0.04 -0.03 0.00 -0.01 -0.03 -0.02 0.01 0.02 0.03 12 6 -0.03 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.02 -0.03 13 1 -0.46 0.02 0.15 -0.35 -0.01 0.14 0.26 0.07 -0.22 14 1 0.12 0.03 -0.03 0.18 0.04 -0.05 -0.32 -0.14 0.08 15 1 -0.32 -0.01 0.10 -0.37 0.01 0.15 -0.26 0.07 0.22 16 1 0.20 -0.03 -0.05 0.17 -0.04 -0.05 0.32 -0.14 -0.08 13 14 15 A A A Frequencies -- 968.3625 1082.8388 1085.5105 Red. masses -- 1.1947 1.0933 1.0643 Frc consts -- 0.6600 0.7553 0.7389 IR Inten -- 10.1989 0.0000 0.4054 Raman Activ -- 0.0000 2.3758 0.0001 Depolar (P) -- 0.6657 0.7500 0.6721 Depolar (U) -- 0.7993 0.8571 0.8039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 0.22 0.00 3 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.01 -0.02 -0.03 4 6 0.01 0.01 -0.06 0.02 -0.01 0.04 0.01 -0.02 0.03 5 1 0.17 0.08 -0.18 0.21 -0.18 0.15 0.20 -0.17 0.15 6 1 -0.36 -0.17 0.12 -0.17 0.29 0.01 -0.24 0.28 0.03 7 1 -0.17 0.08 0.18 -0.22 -0.18 -0.15 -0.19 -0.17 -0.15 8 1 0.36 -0.17 -0.12 0.17 0.29 -0.01 0.24 0.28 -0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 11 6 -0.01 0.01 0.06 0.01 0.02 0.04 -0.01 -0.02 -0.03 12 6 0.01 0.01 -0.06 -0.02 0.01 -0.04 0.01 -0.02 0.03 13 1 0.17 0.08 -0.18 -0.21 0.18 -0.15 0.19 -0.17 0.15 14 1 -0.36 -0.17 0.12 0.17 -0.29 -0.01 -0.24 0.28 0.03 15 1 -0.17 0.08 0.18 0.22 0.18 0.15 -0.19 -0.17 -0.15 16 1 0.36 -0.17 -0.11 -0.17 -0.29 0.01 0.24 0.28 -0.03 16 17 18 A A A Frequencies -- 1098.2199 1107.3680 1127.1164 Red. masses -- 1.5797 1.2911 1.3779 Frc consts -- 1.1225 0.9328 1.0314 IR Inten -- 0.0000 62.8612 0.0000 Raman Activ -- 19.4806 0.0000 33.9121 Depolar (P) -- 0.7500 0.7371 0.1654 Depolar (U) -- 0.8571 0.8486 0.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.01 -0.05 0.00 0.02 0.00 0.00 -0.03 2 1 -0.32 0.00 0.15 0.45 0.00 -0.17 0.07 0.00 -0.06 3 6 -0.05 0.08 0.02 -0.01 -0.07 -0.01 -0.03 -0.08 0.00 4 6 -0.05 -0.08 0.02 -0.01 0.07 -0.01 -0.03 0.08 0.00 5 1 0.26 0.12 -0.23 -0.04 -0.16 0.18 0.28 -0.23 0.10 6 1 0.19 -0.07 -0.04 0.25 0.07 -0.05 0.31 0.04 -0.05 7 1 0.26 -0.12 -0.23 -0.04 0.16 0.18 0.27 0.23 0.10 8 1 0.19 0.07 -0.04 0.25 -0.07 -0.05 0.31 -0.04 -0.05 9 6 -0.09 0.00 0.01 -0.05 0.00 0.02 0.00 0.00 0.03 10 1 0.32 0.00 -0.15 0.45 0.00 -0.17 -0.07 0.00 0.06 11 6 0.05 -0.08 -0.02 -0.01 -0.07 -0.01 0.03 0.08 0.00 12 6 0.05 0.08 -0.02 -0.01 0.07 -0.01 0.03 -0.08 0.00 13 1 -0.26 -0.12 0.23 -0.04 -0.16 0.18 -0.28 0.23 -0.10 14 1 -0.19 0.06 0.04 0.25 0.07 -0.05 -0.31 -0.04 0.05 15 1 -0.26 0.12 0.23 -0.04 0.16 0.18 -0.27 -0.23 -0.10 16 1 -0.19 -0.07 0.04 0.25 -0.07 -0.05 -0.30 0.04 0.05 19 20 21 A A A Frequencies -- 1139.6472 1173.4795 1184.2730 Red. masses -- 1.5583 1.2463 1.2037 Frc consts -- 1.1925 1.0112 0.9947 IR Inten -- 4.2247 0.0001 0.0000 Raman Activ -- 0.0000 9.8035 9.7073 Depolar (P) -- 0.4041 0.7500 0.3825 Depolar (U) -- 0.5756 0.8571 0.5533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.00 0.01 0.00 0.03 0.00 -0.04 2 1 0.38 0.00 -0.09 0.00 -0.02 0.00 -0.42 0.00 0.12 3 6 0.03 0.09 -0.02 -0.07 0.01 0.02 0.01 -0.05 0.02 4 6 0.03 -0.09 -0.02 0.07 0.01 -0.02 0.01 0.05 0.02 5 1 -0.32 0.23 -0.07 0.34 -0.05 -0.10 0.16 -0.11 0.04 6 1 -0.01 -0.02 -0.03 0.33 -0.03 -0.06 -0.32 0.01 0.09 7 1 -0.32 -0.23 -0.07 -0.35 -0.05 0.10 0.16 0.11 0.04 8 1 0.00 0.02 -0.03 -0.33 -0.03 0.06 -0.33 -0.01 0.09 9 6 -0.04 0.00 0.06 0.00 -0.01 0.00 -0.03 0.00 0.04 10 1 0.38 0.00 -0.09 0.00 0.02 0.00 0.42 0.00 -0.12 11 6 0.03 0.09 -0.02 0.07 -0.01 -0.02 -0.01 0.05 -0.02 12 6 0.03 -0.09 -0.02 -0.07 -0.01 0.02 -0.01 -0.05 -0.02 13 1 -0.32 0.23 -0.07 -0.34 0.05 0.10 -0.16 0.11 -0.04 14 1 0.00 -0.02 -0.03 -0.33 0.03 0.06 0.32 -0.01 -0.09 15 1 -0.32 -0.23 -0.07 0.35 0.05 -0.10 -0.16 -0.11 -0.04 16 1 0.00 0.02 -0.03 0.33 0.03 -0.06 0.33 0.01 -0.09 22 23 24 A A A Frequencies -- 1194.1531 1370.3833 1397.5917 Red. masses -- 1.4357 1.5258 2.0622 Frc consts -- 1.2063 1.6883 2.3732 IR Inten -- 2.5372 2.7439 0.0000 Raman Activ -- 0.0000 0.0000 16.4051 Depolar (P) -- 0.3393 0.3181 0.1038 Depolar (U) -- 0.5066 0.4827 0.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 0.16 2 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.00 0.18 3 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.09 4 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.09 5 1 -0.20 -0.09 0.17 0.13 -0.09 0.02 0.09 -0.08 0.06 6 1 -0.39 0.07 0.08 0.17 -0.19 0.03 -0.13 0.41 -0.05 7 1 -0.20 0.09 0.17 -0.13 -0.09 -0.02 0.09 0.08 0.06 8 1 -0.39 -0.07 0.08 -0.17 -0.19 -0.03 -0.13 -0.41 -0.05 9 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 -0.16 10 1 -0.04 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 -0.18 11 6 0.07 -0.06 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.09 12 6 0.07 0.06 -0.02 0.01 -0.05 -0.06 0.03 0.02 0.09 13 1 -0.20 -0.09 0.17 0.13 -0.09 0.02 -0.10 0.08 -0.06 14 1 -0.39 0.07 0.08 0.17 -0.19 0.03 0.13 -0.42 0.05 15 1 -0.20 0.09 0.17 -0.13 -0.09 -0.02 -0.10 -0.08 -0.06 16 1 -0.39 -0.07 0.08 -0.17 -0.19 -0.03 0.13 0.42 0.05 25 26 27 A A A Frequencies -- 1410.8984 1419.0799 1580.4471 Red. masses -- 2.0790 1.3342 1.3710 Frc consts -- 2.4384 1.5830 2.0177 IR Inten -- 2.4811 0.0000 8.3413 Raman Activ -- 0.0002 39.9686 0.0000 Depolar (P) -- 0.3919 0.7500 0.7226 Depolar (U) -- 0.5631 0.8571 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 2 1 0.03 0.00 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 3 6 -0.04 0.03 -0.09 -0.02 0.04 -0.05 -0.02 -0.01 -0.02 4 6 -0.04 -0.03 -0.09 0.02 0.04 0.05 0.02 -0.01 0.02 5 1 0.16 -0.07 0.03 0.02 0.04 -0.05 0.11 -0.19 0.23 6 1 -0.11 0.41 -0.05 -0.06 0.19 -0.04 0.00 -0.16 -0.03 7 1 0.16 0.07 0.03 -0.02 0.04 0.05 -0.11 -0.19 -0.23 8 1 -0.10 -0.41 -0.05 0.06 0.19 0.04 0.00 -0.16 0.03 9 6 0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 10 1 0.03 0.00 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 11 6 -0.04 0.03 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.02 12 6 -0.04 -0.03 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.02 13 1 0.16 -0.07 0.03 -0.02 -0.04 0.05 0.11 -0.19 0.23 14 1 -0.10 0.40 -0.05 0.06 -0.19 0.04 0.00 -0.16 -0.03 15 1 0.16 0.07 0.03 0.02 -0.04 -0.05 -0.11 -0.19 -0.23 16 1 -0.10 -0.40 -0.05 -0.06 -0.19 -0.04 0.00 -0.16 0.03 28 29 30 A A A Frequencies -- 1604.5136 1677.8145 1680.0577 Red. masses -- 1.2131 1.4844 1.2450 Frc consts -- 1.8401 2.4620 2.0705 IR Inten -- 0.0000 0.0022 9.5370 Raman Activ -- 28.1547 0.0006 0.0029 Depolar (P) -- 0.7500 0.7401 0.7471 Depolar (U) -- 0.8571 0.8506 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 -0.10 0.00 -0.02 0.00 -0.02 2 1 0.00 0.28 0.00 0.00 0.24 0.00 -0.01 0.00 -0.03 3 6 0.00 -0.01 0.02 0.01 0.07 -0.03 0.01 -0.06 0.04 4 6 0.00 -0.01 -0.02 -0.01 0.07 0.02 0.01 0.06 0.04 5 1 -0.07 0.19 -0.30 -0.01 -0.08 0.28 -0.07 0.15 -0.32 6 1 0.06 0.27 0.02 -0.10 -0.35 -0.03 0.06 0.33 0.05 7 1 0.08 0.19 0.30 0.01 -0.07 -0.27 -0.07 -0.15 -0.33 8 1 -0.06 0.27 -0.02 0.09 -0.34 0.03 0.06 -0.34 0.05 9 6 0.00 0.09 0.00 0.00 -0.10 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.28 0.00 0.00 0.24 0.00 -0.01 0.00 -0.03 11 6 0.00 0.01 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 12 6 0.00 0.01 0.02 -0.01 0.07 0.02 0.01 0.06 0.03 13 1 0.08 -0.19 0.30 -0.01 -0.08 0.28 -0.07 0.15 -0.31 14 1 -0.06 -0.27 -0.02 -0.10 -0.34 -0.03 0.06 0.32 0.05 15 1 -0.07 -0.19 -0.30 0.01 -0.08 -0.27 -0.07 -0.15 -0.32 16 1 0.06 -0.27 0.02 0.10 -0.34 0.03 0.06 -0.33 0.05 31 32 33 A A A Frequencies -- 1681.0504 1749.8769 3308.2232 Red. masses -- 1.2444 2.7652 1.0754 Frc consts -- 2.0720 4.9887 6.9345 IR Inten -- 0.0018 0.0000 22.5116 Raman Activ -- 14.5099 39.1172 0.1282 Depolar (P) -- 0.7478 0.7500 0.7478 Depolar (U) -- 0.8557 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.22 0.00 -0.02 0.00 -0.04 2 1 0.01 0.00 0.03 0.00 0.36 0.00 0.19 0.00 0.53 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 4 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 -0.02 0.00 5 1 0.06 -0.15 0.32 0.02 0.00 0.21 -0.06 -0.21 -0.11 6 1 -0.06 -0.32 -0.05 -0.03 -0.31 -0.07 0.02 0.00 0.11 7 1 0.06 0.15 0.32 -0.02 0.00 -0.21 -0.06 0.21 -0.11 8 1 -0.06 0.32 -0.05 0.03 -0.31 0.07 0.02 0.00 0.11 9 6 -0.02 0.00 -0.02 0.00 0.22 0.00 -0.02 0.00 -0.05 10 1 -0.01 0.00 -0.03 0.00 -0.36 0.00 0.21 0.00 0.57 11 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 12 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 13 1 -0.06 0.16 -0.33 -0.02 0.00 -0.21 -0.07 -0.22 -0.12 14 1 0.06 0.33 0.05 0.03 0.31 0.07 0.02 0.00 0.12 15 1 -0.06 -0.15 -0.33 0.02 0.00 0.21 -0.07 0.22 -0.12 16 1 0.06 -0.33 0.05 -0.03 0.31 -0.07 0.02 0.00 0.12 34 35 36 A A A Frequencies -- 3309.3816 3315.8431 3319.7805 Red. masses -- 1.0780 1.0587 1.0559 Frc consts -- 6.9558 6.8584 6.8564 IR Inten -- 0.0311 0.0072 33.8577 Raman Activ -- 92.9811 36.9652 0.0100 Depolar (P) -- 0.7494 0.7495 0.5945 Depolar (U) -- 0.8567 0.8568 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.22 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 4 6 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.03 0.02 5 1 -0.06 -0.20 -0.11 0.09 0.31 0.17 -0.10 -0.31 -0.17 6 1 0.02 0.00 0.10 -0.06 0.01 -0.32 0.06 -0.01 0.33 7 1 -0.06 0.19 -0.10 -0.09 0.31 -0.17 0.10 -0.32 0.17 8 1 0.02 0.00 0.10 0.06 0.01 0.33 -0.06 -0.02 -0.35 9 6 0.02 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.20 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 12 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.03 0.02 13 1 0.06 0.18 0.10 -0.10 -0.32 -0.17 -0.09 -0.30 -0.16 14 1 -0.02 0.00 -0.09 0.06 -0.01 0.33 0.06 -0.01 0.32 15 1 0.06 -0.18 0.10 0.10 -0.32 0.17 0.10 -0.31 0.17 16 1 -0.02 0.00 -0.09 -0.06 -0.01 -0.33 -0.06 -0.01 -0.34 37 38 39 A A A Frequencies -- 3322.7242 3327.1805 3394.1781 Red. masses -- 1.0719 1.0685 1.1159 Frc consts -- 6.9727 6.9690 7.5744 IR Inten -- 31.9201 0.0058 6.1946 Raman Activ -- 0.0659 370.4898 0.0471 Depolar (P) -- 0.0827 0.0781 0.7172 Depolar (U) -- 0.1527 0.1450 0.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.12 0.00 0.33 -0.11 0.00 -0.29 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.02 -0.04 4 6 0.00 0.02 0.02 0.00 -0.03 -0.02 0.01 -0.02 0.04 5 1 0.07 0.25 0.13 -0.08 -0.26 -0.14 0.08 0.28 0.14 6 1 -0.06 0.01 -0.32 0.06 -0.02 0.33 0.06 -0.02 0.34 7 1 0.07 -0.23 0.12 -0.08 0.26 -0.14 -0.09 0.29 -0.15 8 1 -0.06 -0.01 -0.30 0.06 0.02 0.33 -0.06 -0.03 -0.36 9 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.12 0.00 0.34 0.10 0.00 0.28 0.00 0.00 0.00 11 6 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.04 12 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 -0.02 0.04 13 1 0.08 0.26 0.14 0.08 0.25 0.13 0.09 0.29 0.15 14 1 -0.06 0.02 -0.32 -0.06 0.02 -0.32 0.06 -0.03 0.36 15 1 0.07 -0.24 0.13 0.08 -0.25 0.13 -0.09 0.30 -0.15 16 1 -0.06 -0.02 -0.31 -0.06 -0.02 -0.32 -0.07 -0.03 -0.37 40 41 42 A A A Frequencies -- 3398.2078 3399.0530 3402.4315 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5849 7.5955 7.5969 IR Inten -- 0.0040 0.0275 39.0195 Raman Activ -- 103.5612 130.4041 0.0935 Depolar (P) -- 0.7462 0.6726 0.6929 Depolar (U) -- 0.8546 0.8042 0.8186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.01 0.00 0.02 0.04 0.00 0.11 -0.05 0.00 -0.13 3 6 0.01 0.02 0.04 -0.01 -0.03 -0.05 0.01 0.02 0.04 4 6 -0.01 0.03 -0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 5 1 -0.07 -0.23 -0.12 0.10 0.33 0.16 -0.09 -0.29 -0.15 6 1 -0.05 0.02 -0.31 0.07 -0.03 0.40 -0.07 0.03 -0.38 7 1 0.10 -0.34 0.17 0.07 -0.23 0.11 -0.08 0.28 -0.14 8 1 0.07 0.03 0.43 0.05 0.02 0.27 -0.06 -0.03 -0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.01 0.00 -0.02 -0.04 0.00 -0.12 -0.04 0.00 -0.12 11 6 -0.01 -0.02 -0.03 0.01 0.03 0.05 0.01 0.02 0.04 12 6 0.01 -0.02 0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 13 1 0.07 0.23 0.11 -0.10 -0.34 -0.17 -0.08 -0.27 -0.14 14 1 0.05 -0.02 0.30 -0.08 0.03 -0.42 -0.06 0.03 -0.36 15 1 -0.10 0.32 -0.16 -0.07 0.24 -0.12 -0.08 0.27 -0.13 16 1 -0.07 -0.03 -0.41 -0.06 -0.02 -0.30 -0.06 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 395.64908 492.58663 774.57259 X 0.99993 -0.00010 0.01166 Y 0.00010 1.00000 0.00001 Z -0.01166 -0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21892 0.17583 0.11182 Rotational constants (GHZ): 4.56147 3.66380 2.32998 1 imaginary frequencies ignored. Zero-point vibrational energy 397438.1 (Joules/Mol) 94.98999 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.83 438.75 543.98 587.58 714.29 (Kelvin) 723.40 750.12 1212.70 1213.06 1217.77 1252.07 1393.26 1557.96 1561.81 1580.09 1593.25 1621.67 1639.70 1688.37 1703.90 1718.12 1971.67 2010.82 2029.97 2041.74 2273.91 2308.53 2414.00 2417.23 2418.65 2517.68 4759.79 4761.46 4770.75 4776.42 4780.65 4787.06 4883.46 4889.26 4890.47 4895.33 Zero-point correction= 0.151376 (Hartree/Particle) Thermal correction to Energy= 0.157017 Thermal correction to Enthalpy= 0.157961 Thermal correction to Gibbs Free Energy= 0.122590 Sum of electronic and zero-point Energies= -231.463809 Sum of electronic and thermal Energies= -231.458168 Sum of electronic and thermal Enthalpies= -231.457224 Sum of electronic and thermal Free Energies= -231.492595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.530 21.811 74.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.752 15.849 8.800 Vibration 1 0.639 1.837 2.114 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.932 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.409668D-56 -56.387568 -129.837174 Total V=0 0.173979D+14 13.240497 30.487370 Vib (Bot) 0.100777D-68 -68.996639 -158.870634 Vib (Bot) 1 0.985634D+00 -0.006284 -0.014470 Vib (Bot) 2 0.621888D+00 -0.206288 -0.474995 Vib (Bot) 3 0.478850D+00 -0.319800 -0.736367 Vib (Bot) 4 0.433737D+00 -0.362774 -0.835317 Vib (Bot) 5 0.332092D+00 -0.478741 -1.102343 Vib (Bot) 6 0.326076D+00 -0.486682 -1.120626 Vib (Bot) 7 0.309214D+00 -0.509740 -1.173720 Vib (V=0) 0.427982D+01 0.631426 1.453911 Vib (V=0) 1 0.160520D+01 0.205530 0.473250 Vib (V=0) 2 0.129796D+01 0.113262 0.260796 Vib (V=0) 3 0.119231D+01 0.076390 0.175895 Vib (V=0) 4 0.116191D+01 0.065173 0.150067 Vib (V=0) 5 0.110024D+01 0.041486 0.095526 Vib (V=0) 6 0.109693D+01 0.040179 0.092515 Vib (V=0) 7 0.108789D+01 0.036585 0.084239 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139083D+06 5.143274 11.842826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007125 -0.000021486 0.000005460 2 1 -0.000009058 -0.000008087 -0.000013920 3 6 -0.010530743 -0.002204536 -0.003347384 4 6 -0.010544865 -0.002117835 -0.003451401 5 1 -0.000006870 -0.000002362 0.000017172 6 1 -0.000025543 -0.000012637 -0.000070437 7 1 -0.000002544 0.000010267 0.000025988 8 1 0.000012779 0.000055369 0.000008706 9 6 0.000010012 -0.000010978 0.000031544 10 1 0.000003553 0.000012888 0.000010512 11 6 0.010525139 0.002180651 0.003333656 12 6 0.010540827 0.002157389 0.003487245 13 1 -0.000002786 -0.000002199 -0.000027162 14 1 0.000005206 0.000006415 0.000000783 15 1 -0.000002060 -0.000016477 -0.000015196 16 1 0.000034077 -0.000026381 0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010544865 RMS 0.003256852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318956 RMS 0.001055323 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00924 0.01019 0.01188 0.01485 0.02166 Eigenvalues --- 0.02264 0.02393 0.02776 0.02887 0.03079 Eigenvalues --- 0.03080 0.03175 0.03575 0.03779 0.08678 Eigenvalues --- 0.08749 0.11978 0.12310 0.12429 0.12451 Eigenvalues --- 0.12869 0.13203 0.15842 0.15954 0.17940 Eigenvalues --- 0.19160 0.31908 0.36061 0.36462 0.36465 Eigenvalues --- 0.36571 0.37126 0.38804 0.38922 0.39007 Eigenvalues --- 0.39393 0.39454 0.48291 0.49145 0.52498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072542 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R2 2.61043 0.00117 0.00000 -0.00015 -0.00015 2.61028 R3 2.61036 0.00110 0.00000 -0.00007 -0.00007 2.61029 R4 5.56448 -0.00056 0.00000 -0.00020 -0.00020 5.56428 R5 5.26565 -0.00147 0.00000 0.00032 0.00032 5.26597 R6 5.26675 -0.00148 0.00000 -0.00076 -0.00076 5.26599 R7 5.37436 -0.00036 0.00000 0.00081 0.00081 5.37517 R8 5.37726 -0.00039 0.00000 -0.00205 -0.00205 5.37521 R9 2.03005 0.00062 0.00000 -0.00001 -0.00001 2.03005 R10 2.02742 0.00079 0.00000 0.00008 0.00008 2.02750 R11 5.26641 -0.00148 0.00000 -0.00041 -0.00041 5.26600 R12 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 R13 4.90864 -0.00115 0.00000 -0.00001 -0.00001 4.90863 R14 4.74844 -0.00133 0.00000 -0.00037 -0.00037 4.74807 R15 2.02999 0.00065 0.00000 0.00006 0.00006 2.03005 R16 2.02759 0.00070 0.00000 -0.00009 -0.00009 2.02750 R17 5.26572 -0.00147 0.00000 0.00024 0.00024 5.26596 R18 4.15739 -0.00331 0.00000 0.00000 0.00000 4.15739 R19 4.90821 -0.00113 0.00000 0.00041 0.00041 4.90862 R20 4.74843 -0.00135 0.00000 -0.00034 -0.00034 4.74809 R21 4.90888 -0.00115 0.00000 -0.00025 -0.00025 4.90863 R22 5.37670 -0.00037 0.00000 -0.00150 -0.00150 5.37520 R23 4.74866 -0.00135 0.00000 -0.00060 -0.00060 4.74806 R24 4.90847 -0.00113 0.00000 0.00015 0.00015 4.90862 R25 5.37379 -0.00036 0.00000 0.00137 0.00137 5.37516 R26 4.74763 -0.00133 0.00000 0.00046 0.00046 4.74809 R27 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R28 2.61038 0.00110 0.00000 -0.00010 -0.00010 2.61029 R29 2.61045 0.00114 0.00000 -0.00017 -0.00017 2.61028 R30 2.03005 0.00062 0.00000 -0.00001 -0.00001 2.03005 R31 2.02750 0.00075 0.00000 0.00000 0.00000 2.02750 R32 2.03002 0.00064 0.00000 0.00003 0.00003 2.03005 R33 2.02759 0.00071 0.00000 -0.00009 -0.00009 2.02750 A1 2.06140 0.00008 0.00000 -0.00014 -0.00014 2.06126 A2 2.06118 0.00009 0.00000 0.00007 0.00007 2.06125 A3 2.12880 -0.00029 0.00000 0.00004 0.00004 2.12884 A4 2.09521 -0.00059 0.00000 -0.00018 -0.00018 2.09503 A5 2.08978 -0.00028 0.00000 0.00058 0.00058 2.09036 A6 2.00715 0.00001 0.00000 -0.00002 -0.00002 2.00712 A7 2.09510 -0.00054 0.00000 -0.00008 -0.00008 2.09503 A8 2.09065 -0.00040 0.00000 -0.00030 -0.00030 2.09035 A9 2.00700 0.00006 0.00000 0.00013 0.00013 2.00713 A10 2.06118 0.00009 0.00000 0.00007 0.00007 2.06125 A11 2.06121 0.00009 0.00000 0.00004 0.00004 2.06126 A12 2.12893 -0.00030 0.00000 -0.00009 -0.00009 2.12884 A13 2.09523 -0.00057 0.00000 -0.00020 -0.00020 2.09503 A14 2.09034 -0.00036 0.00000 0.00002 0.00002 2.09036 A15 2.00704 0.00005 0.00000 0.00010 0.00010 2.00713 A16 2.09506 -0.00057 0.00000 -0.00003 -0.00003 2.09503 A17 2.09035 -0.00035 0.00000 0.00001 0.00001 2.09036 A18 2.00694 0.00004 0.00000 0.00019 0.00019 2.00713 D1 0.25122 0.00106 0.00000 0.00012 0.00012 0.25134 D2 2.92531 -0.00102 0.00000 0.00104 0.00104 2.92635 D3 3.11932 0.00055 0.00000 0.00000 0.00000 3.11932 D4 -0.48977 -0.00153 0.00000 0.00091 0.00091 -0.48886 D5 -0.25131 -0.00107 0.00000 -0.00004 -0.00004 -0.25136 D6 -2.92686 0.00107 0.00000 0.00050 0.00050 -2.92636 D7 -3.11945 -0.00055 0.00000 0.00012 0.00012 -3.11933 D8 0.48819 0.00158 0.00000 0.00066 0.00066 0.48885 D9 -0.25146 -0.00106 0.00000 0.00010 0.00010 -0.25135 D10 -2.92665 0.00106 0.00000 0.00029 0.00029 -2.92636 D11 -3.11934 -0.00056 0.00000 0.00002 0.00002 -3.11933 D12 0.48865 0.00156 0.00000 0.00020 0.00020 0.48886 D13 0.25105 0.00107 0.00000 0.00029 0.00029 0.25134 D14 2.92561 -0.00104 0.00000 0.00073 0.00073 2.92634 D15 3.11893 0.00057 0.00000 0.00039 0.00039 3.11931 D16 -0.48969 -0.00155 0.00000 0.00082 0.00082 -0.48887 Item Value Threshold Converged? 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:37:39 2011.