Entering Link 1 = C:\G09W\l1.exe PID= 5080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\gauche3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- gauche3 optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.71026 0.45213 -0.00247 C 0.82964 0.46228 0.01208 H -1.07339 1.45843 -0.0227 H -1.07201 -0.03999 0.87609 H 1.17199 -0.55132 0.02975 H 1.21641 0.96281 0.87508 C 1.35684 1.14718 -1.26251 C 2.14406 2.246 -1.16533 H 1.08263 0.76963 -2.2254 H 2.50068 2.72868 -2.05118 H 2.40898 2.6309 -0.20274 C -1.20688 -0.29804 -1.25235 C -2.01829 0.32553 -2.14079 H -0.97055 -1.33303 -1.38597 H -2.39112 -0.20741 -2.99042 H -2.28611 1.35082 -1.99264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.2913 estimate D2E/DX2 ! ! A8 A(1,2,6) 111.8478 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.7203 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.3097 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.992 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.6183 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0075 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0097 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.9666 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.8599 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.8648 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -61.0049 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.1401 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -59.1352 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 178.9951 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -59.8599 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -179.1352 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 58.9951 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -122.2049 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 62.2049 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -2.2049 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -177.7951 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 117.7951 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -57.7951 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 120.8582 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -57.6777 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -120.7196 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 60.7445 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -2.3347 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 179.1294 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.2682 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.7318 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.7318 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.2682 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710259 0.452132 -0.002468 2 6 0 0.829639 0.462279 0.012078 3 1 0 -1.073389 1.458426 -0.022702 4 1 0 -1.072005 -0.039987 0.876087 5 1 0 1.171990 -0.551321 0.029752 6 1 0 1.216408 0.962810 0.875083 7 6 0 1.356841 1.147180 -1.262508 8 6 0 2.144058 2.246004 -1.165326 9 1 0 1.082625 0.769634 -2.225401 10 1 0 2.500682 2.728683 -2.051181 11 1 0 2.408981 2.630901 -0.202741 12 6 0 -1.206877 -0.298041 -1.252352 13 6 0 -2.018291 0.325533 -2.140795 14 1 0 -0.970546 -1.333026 -1.385973 15 1 0 -2.391120 -0.207413 -2.990421 16 1 0 -2.286113 1.350824 -1.992639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.133264 1.070000 3.013894 2.452195 0.000000 6 H 2.177828 1.070000 2.508949 2.498488 1.734690 7 C 2.518669 1.540000 2.745907 3.447064 2.142197 8 C 3.566138 2.509114 3.503973 4.442542 3.193454 9 H 2.873444 2.272616 3.158277 3.862273 2.615076 10 H 4.437348 3.490847 4.301426 5.385028 4.105378 11 H 3.810092 2.691355 3.678860 4.518272 3.422095 12 C 1.540000 2.514809 2.148263 2.148263 2.714213 13 C 2.509864 3.572711 2.581201 3.182866 3.957023 14 H 2.273461 2.901435 3.108261 2.607519 2.684362 15 H 3.491155 4.453850 3.649492 4.088763 4.683532 16 H 2.692906 3.810028 2.315800 3.411452 4.434715 6 7 8 9 10 6 H 0.000000 7 C 2.150118 0.000000 8 C 2.582709 1.355200 0.000000 9 H 3.109376 1.070000 2.104772 0.000000 10 H 3.651121 2.105120 1.070000 2.424688 0.000000 11 H 2.316562 2.105120 1.070000 3.051997 1.853294 12 C 3.462375 2.943029 4.208147 2.707135 4.852338 13 C 4.468212 3.583016 4.686671 3.133698 5.119011 14 H 3.894355 3.403438 4.749620 3.056359 5.384181 15 H 5.415331 4.343711 5.469741 3.688738 5.782090 16 H 4.543351 3.720978 4.594802 3.426421 4.981499 11 12 13 14 15 11 H 0.000000 12 C 4.770201 0.000000 13 C 5.354578 1.355200 0.000000 14 H 5.341718 1.070000 2.101985 0.000000 15 H 6.234433 2.105120 1.070000 2.420597 0.000000 16 H 5.185194 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.658779 0.968242 0.465414 2 6 0 -0.717284 1.015551 -0.224377 3 1 0 0.553208 0.547229 1.443424 4 1 0 1.052318 1.960083 0.544648 5 1 0 -0.589695 1.436553 -1.199763 6 1 0 -1.412774 1.623379 0.315752 7 6 0 -1.277882 -0.411969 -0.364076 8 6 0 -2.464746 -0.732823 0.205988 9 1 0 -0.719411 -1.157019 -0.891249 10 1 0 -2.848524 -1.727817 0.118791 11 1 0 -3.018059 0.008839 0.743280 12 6 0 1.620384 0.099368 -0.366435 13 6 0 2.215289 -0.981839 0.193609 14 1 0 1.875414 0.386922 -1.365020 15 1 0 2.910167 -1.564341 -0.374489 16 1 0 1.990117 -1.253005 1.203889 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5294323 2.0363012 1.7231796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7939547897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683560368 A.U. after 12 cycles Convg = 0.3660D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17906 -11.17265 -11.16645 -11.16521 -11.16208 Alpha occ. eigenvalues -- -11.15606 -1.09523 -1.03686 -0.97091 -0.85812 Alpha occ. eigenvalues -- -0.77047 -0.74985 -0.65244 -0.63252 -0.59529 Alpha occ. eigenvalues -- -0.59394 -0.54905 -0.52502 -0.50656 -0.47626 Alpha occ. eigenvalues -- -0.46617 -0.35755 -0.34688 Alpha virt. eigenvalues -- 0.17932 0.18757 0.29258 0.29912 0.30541 Alpha virt. eigenvalues -- 0.31451 0.32840 0.36510 0.36932 0.37445 Alpha virt. eigenvalues -- 0.38502 0.38940 0.43744 0.48646 0.51152 Alpha virt. eigenvalues -- 0.57832 0.58583 0.86822 0.89570 0.95054 Alpha virt. eigenvalues -- 0.95711 0.97080 1.01916 1.01981 1.02656 Alpha virt. eigenvalues -- 1.08669 1.09546 1.10023 1.10256 1.13961 Alpha virt. eigenvalues -- 1.17263 1.19393 1.29890 1.32487 1.35509 Alpha virt. eigenvalues -- 1.36051 1.39103 1.40156 1.40357 1.44374 Alpha virt. eigenvalues -- 1.45473 1.49887 1.59352 1.64272 1.65993 Alpha virt. eigenvalues -- 1.76167 1.78037 2.00439 2.11173 2.30246 Alpha virt. eigenvalues -- 2.48415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446869 0.236696 0.390236 0.385850 -0.051062 -0.035370 2 C 0.236696 5.460603 -0.043434 -0.045462 0.382535 0.395383 3 H 0.390236 -0.043434 0.483578 -0.021086 0.003472 -0.001282 4 H 0.385850 -0.045462 -0.021086 0.498617 -0.001053 -0.001417 5 H -0.051062 0.382535 0.003472 -0.001053 0.515883 -0.023754 6 H -0.035370 0.395383 -0.001282 -0.001417 -0.023754 0.481289 7 C -0.095378 0.281434 0.000254 0.004293 -0.048139 -0.045196 8 C 0.001406 -0.085069 0.001025 -0.000044 0.001097 0.000857 9 H -0.001324 -0.031089 0.000238 0.000020 0.000051 0.001612 10 H -0.000074 0.002693 -0.000010 0.000001 -0.000066 0.000085 11 H 0.000030 -0.001861 0.000047 -0.000001 0.000098 0.002237 12 C 0.283900 -0.095367 -0.046808 -0.045739 -0.001488 0.003586 13 C -0.083520 0.001358 0.001177 0.000873 0.000115 -0.000060 14 H -0.031623 -0.000051 0.001704 -0.000116 0.001466 -0.000028 15 H 0.002673 -0.000082 0.000100 -0.000063 0.000002 0.000001 16 H -0.001834 0.000021 0.002153 0.000091 0.000003 -0.000001 7 8 9 10 11 12 1 C -0.095378 0.001406 -0.001324 -0.000074 0.000030 0.283900 2 C 0.281434 -0.085069 -0.031089 0.002693 -0.001861 -0.095367 3 H 0.000254 0.001025 0.000238 -0.000010 0.000047 -0.046808 4 H 0.004293 -0.000044 0.000020 0.000001 -0.000001 -0.045739 5 H -0.048139 0.001097 0.000051 -0.000066 0.000098 -0.001488 6 H -0.045196 0.000857 0.001612 0.000085 0.002237 0.003586 7 C 5.301628 0.533679 0.393899 -0.051631 -0.054020 -0.006446 8 C 0.533679 5.216135 -0.037253 0.394282 0.399660 0.000166 9 H 0.393899 -0.037253 0.428424 -0.001136 0.001894 0.004670 10 H -0.051631 0.394282 -0.001136 0.466608 -0.019145 -0.000001 11 H -0.054020 0.399660 0.001894 -0.019145 0.467280 -0.000004 12 C -0.006446 0.000166 0.004670 -0.000001 -0.000004 5.307027 13 C -0.000354 0.000066 0.001562 0.000000 -0.000001 0.532786 14 H 0.000187 -0.000001 0.000058 0.000000 0.000000 0.396668 15 H 0.000009 0.000001 0.000048 0.000000 0.000000 -0.052076 16 H 0.000093 0.000006 0.000022 0.000000 0.000000 -0.052943 13 14 15 16 1 C -0.083520 -0.031623 0.002673 -0.001834 2 C 0.001358 -0.000051 -0.000082 0.000021 3 H 0.001177 0.001704 0.000100 0.002153 4 H 0.000873 -0.000116 -0.000063 0.000091 5 H 0.000115 0.001466 0.000002 0.000003 6 H -0.000060 -0.000028 0.000001 -0.000001 7 C -0.000354 0.000187 0.000009 0.000093 8 C 0.000066 -0.000001 0.000001 0.000006 9 H 0.001562 0.000058 0.000048 0.000022 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.532786 0.396668 -0.052076 -0.052943 13 C 5.211565 -0.039287 0.393506 0.399150 14 H -0.039287 0.446739 -0.001210 0.001979 15 H 0.393506 -0.001210 0.465712 -0.018634 16 H 0.399150 0.001979 -0.018634 0.457703 Mulliken atomic charges: 1 1 C -0.447476 2 C -0.458309 3 H 0.228637 4 H 0.225237 5 H 0.220841 6 H 0.222058 7 C -0.214311 8 C -0.426014 9 H 0.238304 10 H 0.208393 11 H 0.203787 12 C -0.227930 13 C -0.418937 14 H 0.223516 15 H 0.210013 16 H 0.212191 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006397 2 C -0.015410 7 C 0.023993 8 C -0.013833 12 C -0.004415 13 C 0.003268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 751.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2415 Y= 0.3412 Z= -0.0654 Tot= 0.4231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5255 YY= -37.6169 ZZ= -38.6830 XY= -0.9805 XZ= -2.1856 YZ= 0.1343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5837 YY= 1.3249 ZZ= 0.2588 XY= -0.9805 XZ= -2.1856 YZ= 0.1343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4170 YYY= 0.0062 ZZZ= 0.0225 XYY= -0.5022 XXY= -4.4286 XXZ= 1.6761 XZZ= 4.4707 YZZ= 0.7178 YYZ= -0.3802 XYZ= -1.8061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.4470 YYYY= -223.2921 ZZZZ= -92.4393 XXXY= -12.0316 XXXZ= -28.4886 YYYX= 3.6603 YYYZ= 2.3914 ZZZX= -2.9128 ZZZY= -2.4755 XXYY= -143.8143 XXZZ= -137.3488 YYZZ= -53.3749 XXYZ= 1.9812 YYXZ= -0.0854 ZZXY= -3.7417 N-N= 2.177939547897D+02 E-N=-9.737067422668D+02 KE= 2.311209951905D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007482341 -0.017947647 -0.019731243 2 6 -0.001260363 0.005562699 -0.028752614 3 1 -0.004473225 0.007475143 0.000153141 4 1 -0.004973264 -0.004318475 0.009737941 5 1 0.004842709 -0.011517897 0.001618720 6 1 0.002084730 0.005123309 0.007253895 7 6 0.031206454 0.040742314 0.027023246 8 6 -0.030793829 -0.043105049 -0.010153771 9 1 -0.002178860 -0.003754213 0.001229234 10 1 0.003192481 0.004562227 0.001161469 11 1 0.003261122 0.004419264 -0.000376450 12 6 -0.040568507 0.040488710 -0.014407546 13 6 0.032574474 -0.030139808 0.030173517 14 1 0.005402274 -0.002489727 0.002500791 15 1 -0.002992345 0.003316277 -0.003601237 16 1 -0.002806191 0.001582871 -0.003829091 ------------------------------------------------------------------- Cartesian Forces: Max 0.043105049 RMS 0.017625416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042555933 RMS 0.009250605 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04238 Eigenvalues --- 0.04356 0.05367 0.05410 0.08669 0.08781 Eigenvalues --- 0.12376 0.12445 0.15967 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21937 0.21983 Eigenvalues --- 0.22001 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.61864096D-02 EMin= 2.36824110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07452500 RMS(Int)= 0.00221591 Iteration 2 RMS(Cart)= 0.00349233 RMS(Int)= 0.00040493 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00040490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01036 0.00000 0.03437 0.03437 2.94455 R2 2.02201 0.00855 0.00000 0.02200 0.02200 2.04400 R3 2.02201 0.01166 0.00000 0.03002 0.03002 2.05203 R4 2.91018 -0.01230 0.00000 -0.04083 -0.04083 2.86935 R5 2.02201 0.01249 0.00000 0.03214 0.03214 2.05415 R6 2.02201 0.00900 0.00000 0.02317 0.02317 2.04518 R7 2.91018 -0.01275 0.00000 -0.04231 -0.04231 2.86787 R8 2.56096 -0.04248 0.00000 -0.07647 -0.07647 2.48449 R9 2.02201 0.00078 0.00000 0.00200 0.00200 2.02401 R10 2.02201 0.00216 0.00000 0.00556 0.00556 2.02757 R11 2.02201 0.00206 0.00000 0.00530 0.00530 2.02731 R12 2.56096 -0.04256 0.00000 -0.07661 -0.07661 2.48435 R13 2.02201 0.00329 0.00000 0.00847 0.00847 2.03047 R14 2.02201 0.00225 0.00000 0.00579 0.00579 2.02780 R15 2.02201 0.00169 0.00000 0.00435 0.00435 2.02635 A1 1.91063 -0.00209 0.00000 0.00226 0.00186 1.91250 A2 1.91063 -0.00288 0.00000 -0.01134 -0.01105 1.89959 A3 1.91063 0.01222 0.00000 0.05785 0.05762 1.96825 A4 1.91063 0.00076 0.00000 -0.01698 -0.01726 1.89337 A5 1.91063 -0.00350 0.00000 -0.00766 -0.00844 1.90219 A6 1.91063 -0.00451 0.00000 -0.02414 -0.02418 1.88645 A7 1.89004 -0.00150 0.00000 0.01106 0.00982 1.89986 A8 1.95211 -0.00478 0.00000 -0.03589 -0.03540 1.91671 A9 1.91498 0.01115 0.00000 0.05090 0.05040 1.96538 A10 1.89036 0.00138 0.00000 -0.00697 -0.00688 1.88348 A11 1.90227 -0.00168 0.00000 0.01486 0.01363 1.91590 A12 1.91320 -0.00462 0.00000 -0.03299 -0.03238 1.88082 A13 2.09453 0.01359 0.00000 0.05756 0.05755 2.15208 A14 2.09456 -0.01126 0.00000 -0.05407 -0.05407 2.04049 A15 2.09381 -0.00233 0.00000 -0.00337 -0.00337 2.09044 A16 2.09440 0.00365 0.00000 0.02073 0.02073 2.11512 A17 2.09440 0.00334 0.00000 0.01893 0.01893 2.11333 A18 2.09440 -0.00699 0.00000 -0.03966 -0.03966 2.05474 A19 2.09557 0.01547 0.00000 0.06646 0.06574 2.16130 A20 2.09591 -0.01264 0.00000 -0.05946 -0.06019 2.03572 A21 2.08915 -0.00268 0.00000 -0.00230 -0.00302 2.08614 A22 2.09440 0.00392 0.00000 0.02223 0.02220 2.11660 A23 2.09440 0.00280 0.00000 0.01588 0.01585 2.11025 A24 2.09440 -0.00671 0.00000 -0.03811 -0.03814 2.05626 D1 -3.13915 -0.00250 0.00000 -0.00464 -0.00502 3.13902 D2 1.06229 -0.00035 0.00000 0.01851 0.01823 1.08052 D3 -1.06474 0.00099 0.00000 0.04911 0.04929 -1.01545 D4 1.04964 -0.00039 0.00000 0.02171 0.02151 1.07116 D5 -1.03210 0.00177 0.00000 0.04486 0.04477 -0.98734 D6 3.12405 0.00310 0.00000 0.07546 0.07582 -3.08331 D7 -1.04475 -0.00059 0.00000 0.02280 0.02271 -1.02204 D8 -3.12650 0.00157 0.00000 0.04594 0.04597 -3.08053 D9 1.02966 0.00290 0.00000 0.07655 0.07702 1.10668 D10 -2.13288 0.00055 0.00000 0.02543 0.02480 -2.10807 D11 1.08568 -0.00164 0.00000 -0.04511 -0.04479 1.04089 D12 -0.03848 0.00333 0.00000 0.05894 0.05836 0.01988 D13 -3.10311 0.00114 0.00000 -0.01161 -0.01123 -3.11434 D14 2.05591 -0.00065 0.00000 0.01867 0.01845 2.07436 D15 -1.00871 -0.00283 0.00000 -0.05187 -0.05115 -1.05986 D16 2.10937 -0.00184 0.00000 -0.03376 -0.03420 2.07518 D17 -1.00667 -0.00205 0.00000 -0.03936 -0.03972 -1.04639 D18 -2.10696 0.00186 0.00000 0.01827 0.01857 -2.08838 D19 1.06019 0.00165 0.00000 0.01267 0.01305 1.07324 D20 -0.04075 -0.00016 0.00000 -0.00065 -0.00063 -0.04138 D21 3.12640 -0.00037 0.00000 -0.00626 -0.00616 3.12024 D22 -3.12882 0.00001 0.00000 -0.00132 -0.00137 -3.13019 D23 0.01277 0.00002 0.00000 -0.00100 -0.00106 0.01171 D24 -0.01277 0.00009 0.00000 0.00354 0.00359 -0.00918 D25 3.12882 0.00010 0.00000 0.00385 0.00391 3.13273 D26 -3.10326 -0.00127 0.00000 -0.04327 -0.04396 3.13597 D27 0.03833 -0.00066 0.00000 -0.02904 -0.02973 0.00861 D28 -0.03833 0.00046 0.00000 0.02445 0.02514 -0.01319 D29 3.10326 0.00107 0.00000 0.03868 0.03937 -3.14055 Item Value Threshold Converged? Maximum Force 0.042556 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.181266 0.001800 NO RMS Displacement 0.074419 0.001200 NO Predicted change in Energy=-8.799276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711408 0.456849 -0.047597 2 6 0 0.846772 0.460257 -0.044540 3 1 0 -1.076074 1.475149 -0.052920 4 1 0 -1.062751 -0.029891 0.857275 5 1 0 1.200281 -0.567632 -0.036544 6 1 0 1.210901 0.944529 0.852220 7 6 0 1.430919 1.194800 -1.237169 8 6 0 2.196109 2.258131 -1.126106 9 1 0 1.178548 0.820245 -2.208345 10 1 0 2.582760 2.757464 -1.993500 11 1 0 2.455379 2.655928 -0.164106 12 6 0 -1.295189 -0.283189 -1.238003 13 6 0 -2.093329 0.270010 -2.124160 14 1 0 -1.031586 -1.320104 -1.337142 15 1 0 -2.478700 -0.291064 -2.953710 16 1 0 -2.370009 1.303136 -2.047161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558187 0.000000 3 H 1.081640 2.174261 0.000000 4 H 1.085887 2.167901 1.758914 0.000000 5 H 2.168925 1.087009 3.058597 2.491865 0.000000 6 H 2.177792 1.082260 2.516166 2.473665 1.754037 7 C 2.559144 1.517612 2.786764 3.479217 2.144962 8 C 3.586287 2.494563 3.531568 4.448484 3.188064 9 H 2.893583 2.218495 3.187173 3.891551 2.577478 10 H 4.464406 3.476962 4.335580 5.402409 4.098438 11 H 3.857209 2.724497 3.725286 4.542475 3.461630 12 C 1.518395 2.562239 2.131710 2.123294 2.784202 13 C 2.501345 3.606273 2.603306 3.168751 3.988439 14 H 2.218784 2.892876 3.076467 2.545797 2.690538 15 H 3.482555 4.481799 3.674433 4.073908 4.703323 16 H 2.732291 3.881832 2.383454 3.452771 4.504367 6 7 8 9 10 6 H 0.000000 7 C 2.115795 0.000000 8 C 2.570984 1.314733 0.000000 9 H 3.063258 1.071058 2.067411 0.000000 10 H 3.642369 2.083434 1.072943 2.402247 0.000000 11 H 2.347452 2.082277 1.072804 3.029678 1.836633 12 C 3.486663 3.100987 4.319721 2.877239 4.985463 13 C 4.497972 3.749975 4.831978 3.318888 5.298142 14 H 3.866603 3.521174 4.823517 3.197620 5.488248 15 H 5.442881 4.520998 5.629598 3.894359 5.986143 16 H 4.621464 3.887786 4.754976 3.584888 5.162158 11 12 13 14 15 11 H 0.000000 12 C 4.884509 0.000000 13 C 5.497741 1.314659 0.000000 14 H 5.416989 1.074480 2.067646 0.000000 15 H 6.388410 2.084324 1.073065 2.401323 0.000000 16 H 5.353533 2.080000 1.072301 3.029338 1.837150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.666455 0.919884 0.460285 2 6 0 -0.724743 0.969984 -0.239719 3 1 0 0.559658 0.494135 1.448858 4 1 0 1.045113 1.932644 0.560711 5 1 0 -0.604341 1.401686 -1.230035 6 1 0 -1.395398 1.607199 0.321945 7 6 0 -1.371297 -0.398465 -0.351345 8 6 0 -2.522803 -0.700529 0.206610 9 1 0 -0.835280 -1.144404 -0.902187 10 1 0 -2.944153 -1.682957 0.114380 11 1 0 -3.073413 0.027883 0.769773 12 6 0 1.687553 0.109956 -0.318753 13 6 0 2.302602 -0.948311 0.160952 14 1 0 1.908698 0.444446 -1.315608 15 1 0 3.014329 -1.493805 -0.428412 16 1 0 2.098188 -1.301944 1.152409 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9619246 1.9153023 1.6545246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2472000358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691853965 A.U. after 12 cycles Convg = 0.2401D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945097 -0.004807209 -0.004713956 2 6 -0.000544402 0.001198456 -0.006130483 3 1 0.000623704 0.001446046 0.001583588 4 1 0.001201218 0.001373805 0.001871968 5 1 -0.000331751 0.000126326 -0.000013471 6 1 -0.001808895 -0.001624651 0.003275759 7 6 -0.003843683 -0.001862506 0.005168250 8 6 -0.000536540 -0.000921538 -0.001778766 9 1 -0.001553199 -0.002240215 -0.001798536 10 1 0.001293191 0.001631413 0.001261479 11 1 0.001822101 0.002494736 -0.000114558 12 6 0.003048957 0.003538697 0.003717831 13 6 0.001868056 -0.001503372 -0.001095654 14 1 0.001704891 -0.001545722 0.001344897 15 1 -0.001887572 0.001637838 -0.000383284 16 1 -0.002001172 0.001057898 -0.002195064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130483 RMS 0.002307428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005506031 RMS 0.001992229 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.29D-03 DEPred=-8.80D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7379D-01 Trust test= 9.43D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01247 0.01273 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.03973 Eigenvalues --- 0.04110 0.05295 0.05301 0.09176 0.09293 Eigenvalues --- 0.12670 0.12760 0.14644 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.20659 0.22000 Eigenvalues --- 0.22003 0.23466 0.27717 0.28519 0.29411 Eigenvalues --- 0.36676 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37594 Eigenvalues --- 0.53929 0.59346 RFO step: Lambda=-1.54731310D-03 EMin= 2.36677720D-03 Quartic linear search produced a step of 0.01658. Iteration 1 RMS(Cart)= 0.04922566 RMS(Int)= 0.00120527 Iteration 2 RMS(Cart)= 0.00139546 RMS(Int)= 0.00007396 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00007395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94455 -0.00551 0.00057 -0.01742 -0.01685 2.92770 R2 2.04400 0.00114 0.00036 0.00442 0.00479 2.04879 R3 2.05203 0.00056 0.00050 0.00331 0.00381 2.05584 R4 2.86935 -0.00369 -0.00068 -0.01550 -0.01617 2.85318 R5 2.05415 -0.00023 0.00053 0.00132 0.00185 2.05600 R6 2.04518 0.00138 0.00038 0.00513 0.00552 2.05069 R7 2.86787 -0.00367 -0.00070 -0.01551 -0.01621 2.85166 R8 2.48449 0.00404 -0.00127 0.00295 0.00168 2.48617 R9 2.02401 0.00278 0.00003 0.00766 0.00769 2.03170 R10 2.02757 0.00021 0.00009 0.00089 0.00098 2.02855 R11 2.02731 0.00126 0.00009 0.00374 0.00383 2.03114 R12 2.48435 0.00421 -0.00127 0.00325 0.00198 2.48633 R13 2.03047 0.00179 0.00014 0.00535 0.00549 2.03597 R14 2.02780 0.00012 0.00010 0.00067 0.00076 2.02856 R15 2.02635 0.00138 0.00007 0.00400 0.00407 2.03043 A1 1.91250 -0.00004 0.00003 -0.00737 -0.00731 1.90519 A2 1.89959 -0.00023 -0.00018 -0.01010 -0.01024 1.88934 A3 1.96825 -0.00375 0.00096 -0.01258 -0.01157 1.95669 A4 1.89337 -0.00087 -0.00029 -0.00805 -0.00863 1.88475 A5 1.90219 0.00248 -0.00014 0.01970 0.01947 1.92166 A6 1.88645 0.00250 -0.00040 0.01863 0.01813 1.90458 A7 1.89986 0.00097 0.00016 -0.00416 -0.00407 1.89579 A8 1.91671 -0.00125 -0.00059 -0.01424 -0.01475 1.90196 A9 1.96538 -0.00367 0.00084 -0.01347 -0.01262 1.95277 A10 1.88348 -0.00068 -0.00011 -0.00382 -0.00416 1.87932 A11 1.91590 0.00085 0.00023 0.00194 0.00202 1.91792 A12 1.88082 0.00388 -0.00054 0.03424 0.03367 1.91449 A13 2.15208 0.00333 0.00095 0.01868 0.01962 2.17170 A14 2.04049 -0.00340 -0.00090 -0.02163 -0.02254 2.01795 A15 2.09044 0.00007 -0.00006 0.00313 0.00306 2.09350 A16 2.11512 0.00137 0.00034 0.00980 0.01014 2.12526 A17 2.11333 0.00218 0.00031 0.01477 0.01508 2.12841 A18 2.05474 -0.00354 -0.00066 -0.02457 -0.02523 2.02950 A19 2.16130 0.00341 0.00109 0.01950 0.02056 2.18187 A20 2.03572 -0.00370 -0.00100 -0.02395 -0.02497 2.01075 A21 2.08614 0.00029 -0.00005 0.00451 0.00443 2.09057 A22 2.11660 0.00130 0.00037 0.00959 0.00983 2.12642 A23 2.11025 0.00223 0.00026 0.01500 0.01514 2.12538 A24 2.05626 -0.00352 -0.00063 -0.02422 -0.02498 2.03128 D1 3.13902 -0.00048 -0.00008 0.04415 0.04409 -3.10008 D2 1.08052 0.00048 0.00030 0.05946 0.05976 1.14028 D3 -1.01545 -0.00115 0.00082 0.03476 0.03560 -0.97984 D4 1.07116 0.00073 0.00036 0.06413 0.06448 1.13563 D5 -0.98734 0.00170 0.00074 0.07943 0.08015 -0.90718 D6 -3.08331 0.00006 0.00126 0.05474 0.05600 -3.02731 D7 -1.02204 0.00013 0.00038 0.05558 0.05595 -0.96609 D8 -3.08053 0.00110 0.00076 0.07088 0.07163 -3.00890 D9 1.10668 -0.00054 0.00128 0.04619 0.04747 1.15415 D10 -2.10807 0.00015 0.00041 0.04322 0.04359 -2.06448 D11 1.04089 0.00006 -0.00074 0.03521 0.03449 1.07538 D12 0.01988 -0.00064 0.00097 0.03941 0.04023 0.06011 D13 -3.11434 -0.00072 -0.00019 0.03140 0.03113 -3.08321 D14 2.07436 0.00109 0.00031 0.05108 0.05148 2.12584 D15 -1.05986 0.00100 -0.00085 0.04307 0.04238 -1.01748 D16 2.07518 -0.00007 -0.00057 0.02111 0.02046 2.09564 D17 -1.04639 -0.00022 -0.00066 0.01120 0.01052 -1.03586 D18 -2.08838 -0.00071 0.00031 0.00806 0.00827 -2.08011 D19 1.07324 -0.00086 0.00022 -0.00185 -0.00167 1.07157 D20 -0.04138 0.00115 -0.00001 0.02406 0.02413 -0.01725 D21 3.12024 0.00100 -0.00010 0.01415 0.01419 3.13443 D22 -3.13019 -0.00016 -0.00002 -0.00870 -0.00876 -3.13896 D23 0.01171 -0.00005 -0.00002 -0.00451 -0.00457 0.00715 D24 -0.00918 -0.00005 0.00006 0.00122 0.00132 -0.00786 D25 3.13273 0.00007 0.00006 0.00541 0.00551 3.13824 D26 3.13597 0.00072 -0.00073 0.02260 0.02182 -3.12539 D27 0.00861 -0.00014 -0.00049 -0.00763 -0.00817 0.00044 D28 -0.01319 0.00080 0.00042 0.03073 0.03119 0.01800 D29 -3.14055 -0.00007 0.00065 0.00049 0.00120 -3.13935 Item Value Threshold Converged? Maximum Force 0.005506 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.155139 0.001800 NO RMS Displacement 0.049307 0.001200 NO Predicted change in Energy=-8.180589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709088 0.464885 -0.041758 2 6 0 0.840022 0.449315 -0.057899 3 1 0 -1.054607 1.492527 -0.040858 4 1 0 -1.044933 -0.003288 0.881039 5 1 0 1.176613 -0.584379 -0.101477 6 1 0 1.206860 0.876481 0.869772 7 6 0 1.398130 1.220722 -1.228637 8 6 0 2.191651 2.264594 -1.121309 9 1 0 1.099169 0.871454 -2.200510 10 1 0 2.562515 2.783732 -1.984604 11 1 0 2.508017 2.642731 -0.166224 12 6 0 -1.297145 -0.279299 -1.216486 13 6 0 -2.058737 0.257413 -2.145467 14 1 0 -1.051527 -1.327176 -1.265364 15 1 0 -2.462378 -0.324100 -2.952470 16 1 0 -2.321940 1.299006 -2.129257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549273 0.000000 3 H 1.084174 2.162915 0.000000 4 H 1.087903 2.153952 1.757114 0.000000 5 H 2.158794 1.087987 3.048862 2.497653 0.000000 6 H 2.161286 1.085180 2.514556 2.417580 1.754523 7 C 2.533838 1.509032 2.738724 3.452171 2.139615 8 C 3.580317 2.500596 3.507371 4.430368 3.191709 9 H 2.845224 2.199122 3.112648 3.854645 2.555658 10 H 4.455905 3.482625 4.304524 5.384522 4.100130 11 H 3.886936 2.757719 3.745794 4.552101 3.491571 12 C 1.509837 2.537851 2.140162 2.130588 2.730531 13 C 2.508025 3.577370 2.638781 3.202422 3.918419 14 H 2.196806 2.862141 3.074109 2.521858 2.621257 15 H 3.488376 4.458986 3.709371 4.099739 4.630137 16 H 2.766712 3.874338 2.450508 3.519744 4.460819 6 7 8 9 10 6 H 0.000000 7 C 2.135042 0.000000 8 C 2.619365 1.315623 0.000000 9 H 3.072174 1.075130 2.073411 0.000000 10 H 3.690917 2.090522 1.073463 2.417603 0.000000 11 H 2.426094 2.093485 1.074831 3.043123 1.824653 12 C 3.458084 3.084593 4.318813 2.834582 4.986897 13 C 4.487654 3.703845 4.810767 3.217522 5.269168 14 H 3.809885 3.534678 4.841463 3.214648 5.520704 15 H 5.432701 4.501288 5.631561 3.831372 5.987064 16 H 4.650282 3.828336 4.724491 3.448458 5.107175 11 12 13 14 15 11 H 0.000000 12 C 4.911269 0.000000 13 C 5.519274 1.315708 0.000000 14 H 5.444136 1.077387 2.073638 0.000000 15 H 6.424179 2.091271 1.073470 2.417227 0.000000 16 H 5.384011 2.091506 1.074455 3.042546 1.825343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.657899 0.919191 0.474993 2 6 0 -0.707851 0.964676 -0.255010 3 1 0 0.519825 0.492004 1.461846 4 1 0 1.012901 1.940213 0.597545 5 1 0 -0.552497 1.355006 -1.258615 6 1 0 -1.364721 1.652191 0.267925 7 6 0 -1.352202 -0.397909 -0.328177 8 6 0 -2.525142 -0.694762 0.188498 9 1 0 -0.782308 -1.154982 -0.836080 10 1 0 -2.942672 -1.680826 0.113195 11 1 0 -3.120325 0.035892 0.705378 12 6 0 1.687289 0.126552 -0.294219 13 6 0 2.277725 -0.966071 0.140117 14 1 0 1.930366 0.514613 -1.269455 15 1 0 3.014994 -1.482128 -0.445080 16 1 0 2.058131 -1.382049 1.106137 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9667144 1.9373364 1.6648606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7571305324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692611401 A.U. after 11 cycles Convg = 0.4700D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591709 0.000330368 -0.000140730 2 6 0.001098712 0.000268900 0.000344156 3 1 -0.000000095 -0.000344697 0.000280168 4 1 -0.000340820 0.000425499 -0.000825788 5 1 0.000231593 0.000731879 -0.000136585 6 1 0.000421732 -0.000580673 -0.000505836 7 6 0.000023906 -0.001346187 0.000333639 8 6 0.000621091 0.000623294 -0.000091075 9 1 -0.000137102 0.000157905 0.000088277 10 1 -0.000160023 0.000216794 0.000029289 11 1 0.000035828 0.000009930 -0.000046008 12 6 0.000840355 -0.000660147 0.001316826 13 6 -0.001273301 0.000021646 -0.000103897 14 1 -0.000396989 -0.000057611 -0.000050001 15 1 0.000648976 0.000212143 -0.000469344 16 1 -0.000022154 -0.000009043 -0.000023092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591709 RMS 0.000555473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002134526 RMS 0.000408463 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.57D-04 DEPred=-8.18D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8204D-01 Trust test= 9.26D-01 RLast= 2.27D-01 DXMaxT set to 6.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00239 0.00241 0.01268 0.01286 Eigenvalues --- 0.02680 0.02681 0.02682 0.02809 0.03995 Eigenvalues --- 0.04151 0.05300 0.05359 0.09068 0.09642 Eigenvalues --- 0.12389 0.12852 0.14322 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16034 0.20250 0.21978 Eigenvalues --- 0.22011 0.23292 0.27556 0.28519 0.30986 Eigenvalues --- 0.37032 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.37559 Eigenvalues --- 0.53930 0.58998 RFO step: Lambda=-1.27295123D-04 EMin= 2.35166326D-03 Quartic linear search produced a step of -0.02676. Iteration 1 RMS(Cart)= 0.03038904 RMS(Int)= 0.00038813 Iteration 2 RMS(Cart)= 0.00052407 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92770 0.00213 0.00045 0.00555 0.00600 2.93371 R2 2.04879 -0.00033 -0.00013 -0.00065 -0.00078 2.04801 R3 2.05584 -0.00078 -0.00010 -0.00198 -0.00208 2.05376 R4 2.85318 -0.00020 0.00043 -0.00165 -0.00121 2.85196 R5 2.05600 -0.00062 -0.00005 -0.00174 -0.00179 2.05421 R6 2.05069 -0.00052 -0.00015 -0.00110 -0.00125 2.04944 R7 2.85166 -0.00027 0.00043 -0.00189 -0.00146 2.85020 R8 2.48617 0.00097 -0.00005 0.00255 0.00251 2.48868 R9 2.03170 -0.00009 -0.00021 0.00037 0.00017 2.03187 R10 2.02855 0.00003 -0.00003 0.00010 0.00007 2.02862 R11 2.03114 -0.00003 -0.00010 0.00020 0.00010 2.03123 R12 2.48633 0.00089 -0.00005 0.00244 0.00239 2.48871 R13 2.03597 -0.00003 -0.00015 0.00029 0.00015 2.03611 R14 2.02856 -0.00001 -0.00002 0.00000 -0.00003 2.02854 R15 2.03043 0.00000 -0.00011 0.00029 0.00018 2.03060 A1 1.90519 0.00002 0.00020 0.00079 0.00098 1.90617 A2 1.88934 0.00060 0.00027 0.00319 0.00346 1.89280 A3 1.95669 -0.00030 0.00031 -0.00227 -0.00196 1.95473 A4 1.88475 -0.00024 0.00023 -0.00336 -0.00312 1.88162 A5 1.92166 0.00033 -0.00052 0.00463 0.00411 1.92577 A6 1.90458 -0.00041 -0.00049 -0.00307 -0.00355 1.90103 A7 1.89579 0.00022 0.00011 0.00103 0.00113 1.89692 A8 1.90196 0.00052 0.00039 0.00524 0.00563 1.90759 A9 1.95277 -0.00006 0.00034 -0.00108 -0.00075 1.95202 A10 1.87932 -0.00024 0.00011 -0.00357 -0.00345 1.87587 A11 1.91792 -0.00025 -0.00005 -0.00392 -0.00397 1.91394 A12 1.91449 -0.00020 -0.00090 0.00224 0.00134 1.91582 A13 2.17170 0.00027 -0.00052 0.00228 0.00172 2.17342 A14 2.01795 -0.00014 0.00060 -0.00202 -0.00145 2.01650 A15 2.09350 -0.00014 -0.00008 -0.00039 -0.00050 2.09300 A16 2.12526 0.00007 -0.00027 0.00109 0.00081 2.12607 A17 2.12841 0.00001 -0.00040 0.00116 0.00075 2.12916 A18 2.02950 -0.00008 0.00068 -0.00223 -0.00156 2.02795 A19 2.18187 0.00000 -0.00055 0.00111 0.00055 2.18242 A20 2.01075 0.00027 0.00067 0.00008 0.00074 2.01148 A21 2.09057 -0.00026 -0.00012 -0.00120 -0.00133 2.08924 A22 2.12642 0.00005 -0.00026 0.00102 0.00069 2.12711 A23 2.12538 0.00001 -0.00041 0.00125 0.00077 2.12616 A24 2.03128 -0.00006 0.00067 -0.00198 -0.00138 2.02989 D1 -3.10008 0.00014 -0.00118 0.04072 0.03955 -3.06054 D2 1.14028 0.00001 -0.00160 0.04151 0.03991 1.18019 D3 -0.97984 -0.00006 -0.00095 0.03581 0.03485 -0.94499 D4 1.13563 0.00008 -0.00173 0.04252 0.04079 1.17643 D5 -0.90718 -0.00005 -0.00214 0.04330 0.04115 -0.86603 D6 -3.02731 -0.00012 -0.00150 0.03760 0.03610 -2.99121 D7 -0.96609 0.00037 -0.00150 0.04563 0.04414 -0.92195 D8 -3.00890 0.00025 -0.00192 0.04642 0.04450 -2.96440 D9 1.15415 0.00018 -0.00127 0.04072 0.03945 1.19360 D10 -2.06448 0.00015 -0.00117 0.01682 0.01566 -2.04882 D11 1.07538 0.00005 -0.00092 0.00879 0.00787 1.08325 D12 0.06011 0.00021 -0.00108 0.01954 0.01847 0.07858 D13 -3.08321 0.00011 -0.00083 0.01151 0.01068 -3.07254 D14 2.12584 -0.00013 -0.00138 0.01633 0.01494 2.14079 D15 -1.01748 -0.00023 -0.00113 0.00829 0.00715 -1.01033 D16 2.09564 0.00007 -0.00055 0.01060 0.01005 2.10569 D17 -1.03586 0.00027 -0.00028 0.02526 0.02498 -1.01089 D18 -2.08011 0.00015 -0.00022 0.00850 0.00829 -2.07182 D19 1.07157 0.00035 0.00004 0.02317 0.02322 1.09479 D20 -0.01725 -0.00042 -0.00065 0.00315 0.00250 -0.01475 D21 3.13443 -0.00021 -0.00038 0.01781 0.01743 -3.13133 D22 -3.13896 0.00033 0.00023 0.01535 0.01558 -3.12337 D23 0.00715 0.00013 0.00012 0.00839 0.00852 0.01567 D24 -0.00786 0.00012 -0.00004 0.00008 0.00004 -0.00782 D25 3.13824 -0.00009 -0.00015 -0.00688 -0.00703 3.13122 D26 -3.12539 -0.00076 -0.00058 -0.02751 -0.02809 3.12970 D27 0.00044 -0.00006 0.00022 -0.00473 -0.00451 -0.00407 D28 0.01800 -0.00066 -0.00083 -0.01914 -0.01998 -0.00198 D29 -3.13935 0.00005 -0.00003 0.00364 0.00361 -3.13575 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.097548 0.001800 NO RMS Displacement 0.030472 0.001200 NO Predicted change in Energy=-6.535547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712509 0.474842 -0.043909 2 6 0 0.839482 0.447744 -0.070174 3 1 0 -1.051546 1.504129 -0.056592 4 1 0 -1.048644 0.025608 0.886866 5 1 0 1.168607 -0.585874 -0.140642 6 1 0 1.220765 0.848126 0.862832 7 6 0 1.394986 1.237315 -1.228986 8 6 0 2.206319 2.267762 -1.109501 9 1 0 1.067094 0.923074 -2.203580 10 1 0 2.563046 2.809361 -1.964967 11 1 0 2.547249 2.616049 -0.151465 12 6 0 -1.310869 -0.288802 -1.199973 13 6 0 -2.061074 0.236916 -2.146136 14 1 0 -1.078452 -1.340591 -1.225497 15 1 0 -2.452367 -0.353346 -2.952851 16 1 0 -2.309466 1.282306 -2.156931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552450 0.000000 3 H 1.083762 2.166130 0.000000 4 H 1.086803 2.158505 1.753895 0.000000 5 H 2.161730 1.087040 3.050288 2.519104 0.000000 6 H 2.167734 1.084519 2.537534 2.413986 1.751010 7 C 2.535214 1.508261 2.726025 3.452012 2.135359 8 C 3.587423 2.502181 3.507910 4.428038 3.187283 9 H 2.834092 2.197537 3.071778 3.851318 2.557918 10 H 4.457545 3.483984 4.290781 5.378339 4.098810 11 H 3.901585 2.761272 3.767850 4.551809 3.486127 12 C 1.509195 2.538297 2.142235 2.126619 2.712607 13 C 2.508903 3.573134 2.644082 3.204492 3.889708 14 H 2.196784 2.865551 3.075629 2.515843 2.606873 15 H 3.489261 4.448352 3.714947 4.105785 4.590647 16 H 2.768958 3.868710 2.458250 3.526140 4.433115 6 7 8 9 10 6 H 0.000000 7 C 2.134836 0.000000 8 C 2.622361 1.316951 0.000000 9 H 3.071175 1.075218 2.074374 0.000000 10 H 3.693861 2.092214 1.073502 2.419274 0.000000 11 H 2.431853 2.095154 1.074882 3.044372 1.823845 12 C 3.457880 3.106690 4.349117 2.851417 5.019068 13 C 4.494211 3.712992 4.838346 3.203053 5.294599 14 H 3.799737 3.572605 4.880921 3.268669 5.570406 15 H 5.430917 4.506000 5.654335 3.818018 6.011073 16 H 4.665834 3.819171 4.739256 3.395936 5.109806 11 12 13 14 15 11 H 0.000000 12 C 4.941923 0.000000 13 C 5.556584 1.316971 0.000000 14 H 5.473049 1.077464 2.074042 0.000000 15 H 6.454552 2.092789 1.073456 2.417859 0.000000 16 H 5.421111 2.093166 1.074549 3.043444 1.824628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.657070 0.910359 0.484538 2 6 0 -0.702271 0.954365 -0.264032 3 1 0 0.510595 0.471171 1.464435 4 1 0 1.004979 1.930204 0.626011 5 1 0 -0.532095 1.318908 -1.273885 6 1 0 -1.360976 1.659984 0.230328 7 6 0 -1.357263 -0.403171 -0.318217 8 6 0 -2.544340 -0.679663 0.180540 9 1 0 -0.776920 -1.179592 -0.783476 10 1 0 -2.962582 -1.667146 0.131980 11 1 0 -3.148490 0.068368 0.660982 12 6 0 1.701518 0.139314 -0.285063 13 6 0 2.285307 -0.965410 0.131093 14 1 0 1.958273 0.548720 -1.248075 15 1 0 3.015901 -1.479347 -0.464231 16 1 0 2.051192 -1.406032 1.082775 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0475432 1.9202027 1.6544429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5622609945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692646161 A.U. after 11 cycles Convg = 0.1598D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835019 -0.000045513 0.000452176 2 6 0.000702238 -0.000345940 0.000108740 3 1 0.000022477 -0.000084768 -0.000101217 4 1 0.000155087 0.000069447 0.000114779 5 1 -0.000102029 -0.000188023 0.000102249 6 1 -0.000002261 0.000070526 -0.000154992 7 6 -0.000239493 0.001284177 0.000009513 8 6 -0.000534476 -0.000432721 -0.000056570 9 1 0.000229758 -0.000130620 0.000018509 10 1 0.000116895 -0.000242385 -0.000091075 11 1 -0.000036816 -0.000166006 0.000009830 12 6 0.000159722 0.000392538 -0.000831718 13 6 0.000993935 -0.000030178 -0.000118543 14 1 -0.000189214 0.000128067 -0.000020133 15 1 -0.000324957 -0.000194386 0.000296442 16 1 -0.000115845 -0.000084213 0.000262012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284177 RMS 0.000361809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000950571 RMS 0.000231219 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-05 DEPred=-6.54D-05 R= 5.32D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.1470D+00 4.1328D-01 Trust test= 5.32D-01 RLast= 1.38D-01 DXMaxT set to 6.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00238 0.00267 0.01283 0.01404 Eigenvalues --- 0.02622 0.02681 0.02683 0.03383 0.04059 Eigenvalues --- 0.04255 0.05346 0.05367 0.09045 0.09745 Eigenvalues --- 0.12542 0.12834 0.14049 0.15993 0.16000 Eigenvalues --- 0.16000 0.16011 0.16016 0.19602 0.21958 Eigenvalues --- 0.21997 0.23093 0.27573 0.28521 0.31070 Eigenvalues --- 0.36944 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37297 0.37478 Eigenvalues --- 0.53947 0.60731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.83481882D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68720 0.31280 Iteration 1 RMS(Cart)= 0.00777799 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93371 0.00014 -0.00188 0.00324 0.00136 2.93506 R2 2.04801 -0.00009 0.00024 -0.00041 -0.00016 2.04785 R3 2.05376 0.00002 0.00065 -0.00070 -0.00005 2.05371 R4 2.85196 0.00000 0.00038 -0.00057 -0.00020 2.85177 R5 2.05421 0.00014 0.00056 -0.00033 0.00023 2.05444 R6 2.04944 -0.00011 0.00039 -0.00065 -0.00026 2.04919 R7 2.85020 0.00008 0.00046 -0.00050 -0.00005 2.85015 R8 2.48868 -0.00095 -0.00078 -0.00060 -0.00138 2.48729 R9 2.03187 -0.00005 -0.00005 -0.00009 -0.00014 2.03173 R10 2.02862 -0.00001 -0.00002 0.00003 0.00001 2.02863 R11 2.03123 -0.00006 -0.00003 -0.00007 -0.00010 2.03113 R12 2.48871 -0.00075 -0.00075 -0.00041 -0.00115 2.48756 R13 2.03611 -0.00017 -0.00005 -0.00025 -0.00029 2.03582 R14 2.02854 0.00000 0.00001 0.00002 0.00003 2.02857 R15 2.03060 -0.00006 -0.00006 -0.00005 -0.00010 2.03050 A1 1.90617 0.00019 -0.00031 0.00009 -0.00022 1.90595 A2 1.89280 0.00005 -0.00108 0.00200 0.00092 1.89372 A3 1.95473 -0.00063 0.00061 -0.00256 -0.00195 1.95278 A4 1.88162 -0.00006 0.00098 -0.00067 0.00030 1.88193 A5 1.92577 0.00004 -0.00129 0.00029 -0.00100 1.92477 A6 1.90103 0.00043 0.00111 0.00095 0.00206 1.90309 A7 1.89692 0.00000 -0.00035 0.00010 -0.00025 1.89667 A8 1.90759 0.00020 -0.00176 0.00295 0.00118 1.90878 A9 1.95202 -0.00050 0.00023 -0.00162 -0.00139 1.95064 A10 1.87587 -0.00004 0.00108 -0.00090 0.00018 1.87604 A11 1.91394 0.00026 0.00124 -0.00063 0.00062 1.91456 A12 1.91582 0.00009 -0.00042 0.00013 -0.00028 1.91554 A13 2.17342 0.00006 -0.00054 0.00109 0.00055 2.17396 A14 2.01650 0.00000 0.00045 -0.00060 -0.00015 2.01635 A15 2.09300 -0.00005 0.00016 -0.00036 -0.00021 2.09279 A16 2.12607 -0.00009 -0.00025 -0.00004 -0.00030 2.12578 A17 2.12916 -0.00010 -0.00024 -0.00015 -0.00039 2.12878 A18 2.02795 0.00019 0.00049 0.00020 0.00068 2.02863 A19 2.18242 -0.00003 -0.00017 0.00032 0.00014 2.18256 A20 2.01148 0.00012 -0.00023 0.00074 0.00050 2.01199 A21 2.08924 -0.00009 0.00042 -0.00102 -0.00061 2.08863 A22 2.12711 -0.00007 -0.00021 0.00002 -0.00019 2.12692 A23 2.12616 -0.00011 -0.00024 -0.00023 -0.00047 2.12569 A24 2.02989 0.00019 0.00043 0.00024 0.00068 2.03057 D1 -3.06054 0.00007 -0.01237 0.00398 -0.00839 -3.06893 D2 1.18019 0.00001 -0.01248 0.00336 -0.00912 1.17107 D3 -0.94499 0.00008 -0.01090 0.00223 -0.00867 -0.95366 D4 1.17643 0.00000 -0.01276 0.00361 -0.00915 1.16727 D5 -0.86603 -0.00006 -0.01287 0.00299 -0.00989 -0.87591 D6 -2.99121 0.00001 -0.01129 0.00186 -0.00943 -3.00064 D7 -0.92195 -0.00017 -0.01381 0.00269 -0.01112 -0.93307 D8 -2.96440 -0.00024 -0.01392 0.00207 -0.01185 -2.97626 D9 1.19360 -0.00017 -0.01234 0.00094 -0.01140 1.18220 D10 -2.04882 -0.00001 -0.00490 0.00960 0.00470 -2.04412 D11 1.08325 0.00012 -0.00246 0.01308 0.01062 1.09386 D12 0.07858 -0.00017 -0.00578 0.00816 0.00238 0.08096 D13 -3.07254 -0.00004 -0.00334 0.01163 0.00829 -3.06424 D14 2.14079 0.00004 -0.00467 0.00808 0.00341 2.14419 D15 -1.01033 0.00017 -0.00224 0.01156 0.00932 -1.00101 D16 2.10569 0.00016 -0.00314 0.00934 0.00620 2.11189 D17 -1.01089 -0.00008 -0.00781 0.00291 -0.00490 -1.01579 D18 -2.07182 0.00001 -0.00259 0.00799 0.00540 -2.06642 D19 1.09479 -0.00023 -0.00726 0.00156 -0.00571 1.08908 D20 -0.01475 0.00017 -0.00078 0.00660 0.00581 -0.00894 D21 -3.13133 -0.00007 -0.00545 0.00016 -0.00529 -3.13661 D22 -3.12337 -0.00034 -0.00487 -0.00535 -0.01022 -3.13359 D23 0.01567 -0.00006 -0.00266 -0.00146 -0.00413 0.01154 D24 -0.00782 -0.00009 -0.00001 0.00135 0.00134 -0.00648 D25 3.13122 0.00019 0.00220 0.00523 0.00743 3.13865 D26 3.12970 0.00047 0.00879 0.00137 0.01016 3.13986 D27 -0.00407 -0.00015 0.00141 -0.00379 -0.00239 -0.00646 D28 -0.00198 0.00033 0.00625 -0.00225 0.00400 0.00202 D29 -3.13575 -0.00029 -0.00113 -0.00742 -0.00855 3.13889 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.019942 0.001800 NO RMS Displacement 0.007781 0.001200 NO Predicted change in Energy=-1.612985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713918 0.470649 -0.039991 2 6 0 0.838886 0.449365 -0.066024 3 1 0 -1.056472 1.498728 -0.047677 4 1 0 -1.049570 0.015055 0.887831 5 1 0 1.171734 -0.583428 -0.132904 6 1 0 1.219699 0.854861 0.864805 7 6 0 1.389544 1.237181 -1.228305 8 6 0 2.201110 2.267156 -1.114537 9 1 0 1.065737 0.914764 -2.201511 10 1 0 2.561136 2.801202 -1.973370 11 1 0 2.543307 2.619160 -0.158374 12 6 0 -1.306457 -0.286858 -1.202935 13 6 0 -2.052860 0.243131 -2.148873 14 1 0 -1.077812 -1.339252 -1.230890 15 1 0 -2.447501 -0.344963 -2.955560 16 1 0 -2.303941 1.287868 -2.153193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553168 0.000000 3 H 1.083675 2.166538 0.000000 4 H 1.086776 2.159799 1.753998 0.000000 5 H 2.162266 1.087162 3.050827 2.516799 0.000000 6 H 2.169136 1.084384 2.535378 2.419791 1.751114 7 C 2.534603 1.508235 2.728605 3.452665 2.135874 8 C 3.588798 2.501878 3.512907 4.432646 3.185756 9 H 2.834885 2.197353 3.079576 3.850718 2.556354 10 H 4.460426 3.483568 4.300211 5.383890 4.095542 11 H 3.903797 2.760723 3.771742 4.559022 3.484025 12 C 1.509091 2.537141 2.141362 2.128014 2.715576 13 C 2.508368 3.569732 2.642790 3.206271 3.891701 14 H 2.196906 2.868761 3.074830 2.514741 2.614823 15 H 3.488707 4.447551 3.713481 4.105542 4.595989 16 H 2.767967 3.864806 2.456387 3.527226 4.434370 6 7 8 9 10 6 H 0.000000 7 C 2.134508 0.000000 8 C 2.622124 1.316219 0.000000 9 H 3.070763 1.075143 2.073536 0.000000 10 H 3.693634 2.091389 1.073507 2.418039 0.000000 11 H 2.431375 2.094228 1.074827 3.043451 1.824189 12 C 3.458400 3.097056 4.339795 2.840484 5.008787 13 C 4.490669 3.699422 4.823151 3.190533 5.278587 14 H 3.805867 3.567331 4.875555 3.258449 5.562065 15 H 5.429836 4.495498 5.641109 3.807668 5.995789 16 H 4.659597 3.807862 4.725812 3.390615 5.098185 11 12 13 14 15 11 H 0.000000 12 C 4.935254 0.000000 13 C 5.543677 1.316360 0.000000 14 H 5.470998 1.077308 2.073004 0.000000 15 H 6.443481 2.092140 1.073471 2.416432 0.000000 16 H 5.408092 2.092301 1.074494 3.042334 1.824977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659891 0.916419 0.481893 2 6 0 -0.702645 0.957745 -0.262497 3 1 0 0.516059 0.483391 1.464823 4 1 0 1.010842 1.936225 0.615723 5 1 0 -0.536483 1.324101 -1.272495 6 1 0 -1.362710 1.660061 0.234449 7 6 0 -1.352356 -0.402341 -0.315568 8 6 0 -2.538664 -0.682969 0.180772 9 1 0 -0.772417 -1.174762 -0.787764 10 1 0 -2.956240 -1.670330 0.124509 11 1 0 -3.145140 0.062631 0.661939 12 6 0 1.697483 0.135631 -0.286957 13 6 0 2.275690 -0.970099 0.132379 14 1 0 1.958436 0.541684 -1.250086 15 1 0 3.008244 -1.485906 -0.458930 16 1 0 2.043010 -1.403414 1.087698 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0116264 1.9297582 1.6591121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641938250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660049 A.U. after 9 cycles Convg = 0.9785D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148508 0.000103682 0.000177569 2 6 0.000056909 -0.000044188 0.000089208 3 1 0.000070405 0.000007673 -0.000047607 4 1 0.000108536 -0.000023026 -0.000013393 5 1 -0.000081254 -0.000048857 -0.000021196 6 1 -0.000091324 0.000061059 0.000000342 7 6 0.000105064 -0.000139232 -0.000209037 8 6 0.000206481 0.000066561 0.000057424 9 1 -0.000068910 0.000089593 0.000035344 10 1 -0.000071273 -0.000016217 -0.000018827 11 1 -0.000095147 0.000029699 0.000019317 12 6 -0.000029326 -0.000229115 0.000101731 13 6 -0.000193063 0.000110256 -0.000093679 14 1 0.000092829 0.000053733 -0.000091601 15 1 0.000036154 -0.000037537 0.000025985 16 1 0.000102428 0.000015916 -0.000011579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229115 RMS 0.000094577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132928 RMS 0.000053184 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.39D-05 DEPred=-1.61D-05 R= 8.61D-01 SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.1470D+00 1.2674D-01 Trust test= 8.61D-01 RLast= 4.22D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00239 0.00267 0.01277 0.01545 Eigenvalues --- 0.02659 0.02682 0.02808 0.03605 0.04093 Eigenvalues --- 0.04412 0.05335 0.05354 0.09018 0.09678 Eigenvalues --- 0.12551 0.12854 0.14485 0.15924 0.16000 Eigenvalues --- 0.16000 0.16013 0.16030 0.19860 0.21582 Eigenvalues --- 0.22008 0.22762 0.27700 0.28515 0.30884 Eigenvalues --- 0.36769 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37291 0.37483 Eigenvalues --- 0.53923 0.61163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.16807903D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73720 0.17468 0.08812 Iteration 1 RMS(Cart)= 0.00201225 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93506 -0.00004 -0.00089 0.00078 -0.00011 2.93495 R2 2.04785 -0.00001 0.00011 -0.00018 -0.00007 2.04778 R3 2.05371 -0.00004 0.00020 -0.00028 -0.00008 2.05363 R4 2.85177 0.00009 0.00016 0.00019 0.00035 2.85212 R5 2.05444 0.00002 0.00010 -0.00005 0.00005 2.05449 R6 2.04919 -0.00001 0.00018 -0.00023 -0.00006 2.04913 R7 2.85015 0.00013 0.00014 0.00033 0.00047 2.85062 R8 2.48729 0.00009 0.00014 -0.00007 0.00008 2.48737 R9 2.03173 -0.00004 0.00002 -0.00014 -0.00011 2.03161 R10 2.02863 -0.00002 -0.00001 -0.00003 -0.00004 2.02859 R11 2.03113 0.00000 0.00002 -0.00005 -0.00003 2.03110 R12 2.48756 0.00012 0.00009 0.00004 0.00014 2.48769 R13 2.03582 -0.00003 0.00006 -0.00017 -0.00011 2.03571 R14 2.02857 -0.00001 -0.00001 -0.00003 -0.00003 2.02853 R15 2.03050 -0.00001 0.00001 -0.00006 -0.00004 2.03045 A1 1.90595 -0.00001 -0.00003 -0.00020 -0.00023 1.90572 A2 1.89372 -0.00007 -0.00055 0.00003 -0.00052 1.89321 A3 1.95278 -0.00005 0.00069 -0.00109 -0.00040 1.95237 A4 1.88193 0.00004 0.00020 0.00051 0.00071 1.88263 A5 1.92477 0.00002 -0.00010 0.00006 -0.00004 1.92473 A6 1.90309 0.00006 -0.00023 0.00075 0.00052 1.90361 A7 1.89667 -0.00008 -0.00003 -0.00040 -0.00043 1.89624 A8 1.90878 -0.00008 -0.00081 0.00022 -0.00059 1.90819 A9 1.95064 0.00008 0.00043 -0.00034 0.00009 1.95073 A10 1.87604 0.00006 0.00026 0.00038 0.00063 1.87668 A11 1.91456 0.00002 0.00019 0.00025 0.00044 1.91500 A12 1.91554 0.00000 -0.00004 -0.00008 -0.00013 1.91542 A13 2.17396 -0.00006 -0.00030 -0.00005 -0.00035 2.17362 A14 2.01635 0.00004 0.00017 0.00013 0.00030 2.01665 A15 2.09279 0.00002 0.00010 -0.00009 0.00001 2.09280 A16 2.12578 -0.00005 0.00001 -0.00034 -0.00033 2.12545 A17 2.12878 -0.00001 0.00004 -0.00019 -0.00016 2.12862 A18 2.02863 0.00006 -0.00004 0.00054 0.00049 2.02912 A19 2.18256 -0.00007 -0.00009 -0.00028 -0.00037 2.18219 A20 2.01199 0.00006 -0.00020 0.00058 0.00038 2.01237 A21 2.08863 0.00001 0.00028 -0.00030 -0.00002 2.08861 A22 2.12692 -0.00005 -0.00001 -0.00028 -0.00029 2.12663 A23 2.12569 -0.00002 0.00005 -0.00028 -0.00022 2.12547 A24 2.03057 0.00007 -0.00006 0.00056 0.00051 2.03108 D1 -3.06893 -0.00001 -0.00128 -0.00015 -0.00143 -3.07035 D2 1.17107 0.00001 -0.00112 -0.00049 -0.00161 1.16946 D3 -0.95366 0.00001 -0.00079 -0.00032 -0.00111 -0.95477 D4 1.16727 -0.00002 -0.00119 -0.00066 -0.00185 1.16542 D5 -0.87591 0.00000 -0.00103 -0.00101 -0.00204 -0.87795 D6 -3.00064 0.00001 -0.00070 -0.00084 -0.00154 -3.00218 D7 -0.93307 -0.00002 -0.00097 -0.00094 -0.00191 -0.93498 D8 -2.97626 -0.00001 -0.00081 -0.00129 -0.00210 -2.97835 D9 1.18220 0.00000 -0.00048 -0.00111 -0.00160 1.18061 D10 -2.04412 0.00001 -0.00261 0.00182 -0.00079 -2.04492 D11 1.09386 -0.00005 -0.00348 -0.00026 -0.00374 1.09012 D12 0.08096 -0.00003 -0.00225 0.00086 -0.00139 0.07956 D13 -3.06424 -0.00008 -0.00312 -0.00122 -0.00434 -3.06859 D14 2.14419 0.00008 -0.00221 0.00197 -0.00024 2.14395 D15 -1.00101 0.00002 -0.00308 -0.00011 -0.00319 -1.00419 D16 2.11189 -0.00004 -0.00251 0.00015 -0.00236 2.10952 D17 -1.01579 0.00002 -0.00091 0.00130 0.00039 -1.01540 D18 -2.06642 -0.00007 -0.00215 -0.00040 -0.00255 -2.06898 D19 1.08908 -0.00001 -0.00055 0.00075 0.00020 1.08928 D20 -0.00894 0.00001 -0.00175 0.00015 -0.00159 -0.01053 D21 -3.13661 0.00008 -0.00015 0.00130 0.00116 -3.13546 D22 -3.13359 0.00007 0.00131 0.00077 0.00208 -3.13151 D23 0.01154 -0.00005 0.00033 -0.00104 -0.00070 0.01083 D24 -0.00648 0.00001 -0.00035 -0.00043 -0.00078 -0.00726 D25 3.13865 -0.00011 -0.00133 -0.00223 -0.00357 3.13508 D26 3.13986 -0.00004 -0.00019 -0.00072 -0.00092 3.13894 D27 -0.00646 0.00005 0.00102 -0.00068 0.00034 -0.00611 D28 0.00202 0.00002 0.00071 0.00144 0.00215 0.00417 D29 3.13889 0.00011 0.00193 0.00148 0.00341 -3.14088 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006693 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-1.330050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713799 0.470579 -0.039405 2 6 0 0.838942 0.448686 -0.065301 3 1 0 -1.055702 1.498838 -0.047185 4 1 0 -1.049174 0.014707 0.888330 5 1 0 1.170973 -0.584496 -0.130629 6 1 0 1.219234 0.855680 0.865053 7 6 0 1.390196 1.235035 -1.228612 8 6 0 2.200183 2.266362 -1.115363 9 1 0 1.066295 0.912101 -2.201548 10 1 0 2.559152 2.800330 -1.974658 11 1 0 2.539766 2.620788 -0.159182 12 6 0 -1.306043 -0.286420 -1.203070 13 6 0 -2.052643 0.244408 -2.148481 14 1 0 -1.074825 -1.338118 -1.233691 15 1 0 -2.446350 -0.343020 -2.956088 16 1 0 -2.303582 1.289159 -2.151678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553111 0.000000 3 H 1.083640 2.166292 0.000000 4 H 1.086732 2.159336 1.754387 0.000000 5 H 2.161914 1.087189 3.050463 2.515228 0.000000 6 H 2.168632 1.084355 2.534002 2.419391 1.751519 7 C 2.534838 1.508482 2.729062 3.452705 2.136427 8 C 3.588010 2.501910 3.511536 4.432048 3.186906 9 H 2.835231 2.197724 3.080326 3.850697 2.557238 10 H 4.459277 3.483532 4.298395 5.382974 4.096893 11 H 3.901722 2.760370 3.768117 4.557348 3.485434 12 C 1.509276 2.536899 2.141468 2.128523 2.715619 13 C 2.508357 3.569682 2.642524 3.206545 3.892366 14 H 2.197281 2.867108 3.075139 2.516698 2.613102 15 H 3.488655 4.447088 3.713227 4.106046 4.596364 16 H 2.767522 3.864559 2.455618 3.526955 4.434834 6 7 8 9 10 6 H 0.000000 7 C 2.134613 0.000000 8 C 2.621895 1.316259 0.000000 9 H 3.070931 1.075083 2.073529 0.000000 10 H 3.693373 2.091217 1.073484 2.417749 0.000000 11 H 2.430734 2.094159 1.074810 3.043351 1.824435 12 C 3.458114 3.095995 4.337972 2.839260 5.006306 13 C 4.490014 3.698736 4.821012 3.190047 5.275567 14 H 3.805284 3.563351 4.871545 3.253402 5.557119 15 H 5.429043 4.493720 5.638032 3.805697 5.991569 16 H 4.658197 3.807752 4.723639 3.391272 5.095209 11 12 13 14 15 11 H 0.000000 12 C 4.932728 0.000000 13 C 5.540281 1.316431 0.000000 14 H 5.467428 1.077251 2.073006 0.000000 15 H 6.439580 2.092027 1.073454 2.416186 0.000000 16 H 5.403822 2.092221 1.074470 3.042224 1.825230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659755 0.916928 0.481955 2 6 0 -0.702712 0.958480 -0.262432 3 1 0 0.515619 0.483781 1.464749 4 1 0 1.010544 1.936812 0.615265 5 1 0 -0.536239 1.326370 -1.271849 6 1 0 -1.362805 1.659696 0.235964 7 6 0 -1.352046 -0.401996 -0.317106 8 6 0 -2.537286 -0.683791 0.181227 9 1 0 -0.771915 -1.173927 -0.789729 10 1 0 -2.953749 -1.671621 0.125372 11 1 0 -3.142423 0.060716 0.665720 12 6 0 1.696812 0.135359 -0.287184 13 6 0 2.274971 -0.970171 0.132970 14 1 0 1.955270 0.538781 -1.252025 15 1 0 3.006417 -1.487006 -0.458785 16 1 0 2.042312 -1.402453 1.088735 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0041438 1.9311653 1.6600691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6754906887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661123 A.U. after 9 cycles Convg = 0.2001D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092432 0.000009849 0.000009950 2 6 0.000083649 -0.000015814 -0.000019768 3 1 0.000004717 -0.000001184 -0.000006845 4 1 0.000023829 -0.000004517 -0.000014737 5 1 -0.000012133 0.000006254 -0.000003516 6 1 -0.000010798 0.000009679 0.000007029 7 6 -0.000050647 -0.000036427 -0.000016452 8 6 -0.000004473 0.000085602 0.000031112 9 1 0.000021708 -0.000020703 0.000006890 10 1 0.000007092 -0.000010412 -0.000002108 11 1 0.000029671 -0.000020379 -0.000002637 12 6 0.000082726 -0.000014863 0.000001341 13 6 -0.000067026 0.000027994 -0.000021379 14 1 -0.000025882 -0.000013084 0.000030289 15 1 0.000017686 0.000000171 -0.000005479 16 1 -0.000007687 -0.000002165 0.000006309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092432 RMS 0.000031493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065084 RMS 0.000018527 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-06 DEPred=-1.33D-06 R= 8.07D-01 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.1470D+00 3.3910D-02 Trust test= 8.07D-01 RLast= 1.13D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00239 0.00279 0.01292 0.01662 Eigenvalues --- 0.02659 0.02677 0.03156 0.03994 0.04054 Eigenvalues --- 0.04389 0.05257 0.05358 0.08995 0.09384 Eigenvalues --- 0.12388 0.12800 0.14389 0.15890 0.16000 Eigenvalues --- 0.16001 0.16014 0.16017 0.19624 0.21428 Eigenvalues --- 0.22004 0.22738 0.27770 0.28504 0.31293 Eigenvalues --- 0.36730 0.37178 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37319 0.37492 Eigenvalues --- 0.53933 0.61164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.00072915D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77665 0.16984 0.03895 0.01456 Iteration 1 RMS(Cart)= 0.00113971 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93495 0.00006 -0.00014 0.00028 0.00015 2.93510 R2 2.04778 0.00000 0.00003 -0.00005 -0.00002 2.04777 R3 2.05363 -0.00002 0.00005 -0.00010 -0.00005 2.05358 R4 2.85212 -0.00001 -0.00005 0.00008 0.00003 2.85214 R5 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R6 2.04913 0.00001 0.00004 -0.00004 0.00000 2.04914 R7 2.85062 -0.00001 -0.00008 0.00010 0.00002 2.85064 R8 2.48737 0.00007 0.00002 0.00010 0.00012 2.48749 R9 2.03161 -0.00001 0.00003 -0.00006 -0.00003 2.03159 R10 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02858 R11 2.03110 0.00000 0.00001 -0.00002 0.00000 2.03109 R12 2.48769 0.00006 0.00000 0.00011 0.00011 2.48781 R13 2.03571 0.00001 0.00004 -0.00004 0.00000 2.03571 R14 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02853 R15 2.03045 0.00000 0.00001 -0.00002 -0.00001 2.03045 A1 1.90572 -0.00001 0.00005 -0.00002 0.00003 1.90574 A2 1.89321 -0.00003 0.00002 -0.00029 -0.00028 1.89293 A3 1.95237 0.00003 0.00022 -0.00016 0.00006 1.95244 A4 1.88263 0.00001 -0.00013 0.00029 0.00016 1.88279 A5 1.92473 -0.00001 0.00000 0.00006 0.00007 1.92479 A6 1.90361 -0.00001 -0.00018 0.00013 -0.00004 1.90357 A7 1.89624 -0.00001 0.00009 -0.00016 -0.00007 1.89617 A8 1.90819 -0.00002 -0.00001 -0.00021 -0.00023 1.90796 A9 1.95073 0.00004 0.00006 0.00007 0.00013 1.95087 A10 1.87668 0.00001 -0.00010 0.00022 0.00012 1.87680 A11 1.91500 0.00000 -0.00007 0.00020 0.00012 1.91512 A12 1.91542 -0.00001 0.00002 -0.00011 -0.00009 1.91533 A13 2.17362 -0.00002 0.00002 -0.00015 -0.00012 2.17349 A14 2.01665 0.00000 -0.00004 0.00009 0.00005 2.01670 A15 2.09280 0.00002 0.00002 0.00006 0.00008 2.09288 A16 2.12545 -0.00001 0.00008 -0.00015 -0.00007 2.12537 A17 2.12862 0.00001 0.00005 -0.00004 0.00001 2.12863 A18 2.02912 0.00000 -0.00012 0.00019 0.00007 2.02919 A19 2.18219 0.00000 0.00007 -0.00013 -0.00006 2.18213 A20 2.01237 -0.00001 -0.00012 0.00013 0.00001 2.01237 A21 2.08861 0.00001 0.00006 0.00000 0.00006 2.08867 A22 2.12663 -0.00001 0.00006 -0.00013 -0.00007 2.12656 A23 2.12547 0.00000 0.00006 -0.00008 -0.00001 2.12546 A24 2.03108 0.00000 -0.00013 0.00021 0.00008 2.03116 D1 -3.07035 -0.00001 0.00019 0.00065 0.00084 -3.06952 D2 1.16946 0.00000 0.00027 0.00059 0.00085 1.17031 D3 -0.95477 0.00000 0.00020 0.00083 0.00103 -0.95373 D4 1.16542 0.00000 0.00031 0.00048 0.00079 1.16621 D5 -0.87795 0.00000 0.00039 0.00042 0.00080 -0.87715 D6 -3.00218 0.00001 0.00032 0.00066 0.00098 -3.00119 D7 -0.93498 0.00000 0.00038 0.00060 0.00098 -0.93400 D8 -2.97835 0.00001 0.00045 0.00054 0.00100 -2.97736 D9 1.18061 0.00001 0.00039 0.00079 0.00118 1.18179 D10 -2.04492 -0.00002 -0.00030 -0.00112 -0.00142 -2.04633 D11 1.09012 0.00000 0.00015 -0.00056 -0.00041 1.08971 D12 0.07956 -0.00001 -0.00008 -0.00121 -0.00130 0.07827 D13 -3.06859 0.00001 0.00037 -0.00066 -0.00029 -3.06887 D14 2.14395 0.00000 -0.00035 -0.00074 -0.00109 2.14287 D15 -1.00419 0.00002 0.00011 -0.00019 -0.00008 -1.00427 D16 2.10952 0.00000 0.00005 -0.00046 -0.00041 2.10911 D17 -1.01540 -0.00001 -0.00019 -0.00066 -0.00085 -1.01625 D18 -2.06898 0.00000 0.00016 -0.00048 -0.00032 -2.06930 D19 1.08928 -0.00001 -0.00008 -0.00068 -0.00076 1.08852 D20 -0.01053 0.00001 0.00001 -0.00016 -0.00015 -0.01068 D21 -3.13546 0.00000 -0.00023 -0.00036 -0.00059 -3.13605 D22 -3.13151 -0.00002 -0.00015 -0.00033 -0.00048 -3.13199 D23 0.01083 0.00003 0.00025 0.00021 0.00047 0.01130 D24 -0.00726 0.00000 0.00010 -0.00013 -0.00002 -0.00729 D25 3.13508 0.00004 0.00050 0.00042 0.00092 3.13600 D26 3.13894 0.00000 0.00007 0.00011 0.00018 3.13913 D27 -0.00611 0.00000 0.00012 0.00034 0.00046 -0.00565 D28 0.00417 -0.00003 -0.00040 -0.00046 -0.00087 0.00330 D29 -3.14088 -0.00002 -0.00036 -0.00024 -0.00059 -3.14148 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003307 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-1.235568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713749 0.471031 -0.040063 2 6 0 0.839066 0.448731 -0.065856 3 1 0 -1.055414 1.499356 -0.048403 4 1 0 -1.049002 0.015652 0.887927 5 1 0 1.170755 -0.584531 -0.131481 6 1 0 1.219173 0.855356 0.864738 7 6 0 1.390814 1.235482 -1.228678 8 6 0 2.200819 2.266778 -1.114572 9 1 0 1.067658 0.912683 -2.201891 10 1 0 2.560517 2.800803 -1.973521 11 1 0 2.540296 2.620504 -0.158097 12 6 0 -1.306209 -0.286584 -1.203233 13 6 0 -2.053933 0.243628 -2.148183 14 1 0 -1.074969 -1.338292 -1.233371 15 1 0 -2.447868 -0.344243 -2.955348 16 1 0 -2.305332 1.288265 -2.151476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553189 0.000000 3 H 1.083631 2.166374 0.000000 4 H 1.086706 2.159181 1.754461 0.000000 5 H 2.161927 1.087178 3.050463 2.515300 0.000000 6 H 2.168537 1.084357 2.534227 2.418730 1.751591 7 C 2.535030 1.508495 2.728866 3.452637 2.136519 8 C 3.588033 2.501893 3.511226 4.431581 3.187078 9 H 2.835837 2.197761 3.080444 3.851220 2.557123 10 H 4.459475 3.483507 4.298233 5.382711 4.096955 11 H 3.901663 2.760306 3.768042 4.556587 3.485484 12 C 1.509290 2.537030 2.141522 2.128486 2.715286 13 C 2.508381 3.570378 2.642531 3.206217 3.892500 14 H 2.197297 2.867067 3.075187 2.516693 2.612583 15 H 3.488658 4.447686 3.713235 4.105742 4.596346 16 H 2.767503 3.865471 2.455559 3.526454 4.435192 6 7 8 9 10 6 H 0.000000 7 C 2.134560 0.000000 8 C 2.621719 1.316321 0.000000 9 H 3.070905 1.075069 2.073618 0.000000 10 H 3.693194 2.091227 1.073480 2.417805 0.000000 11 H 2.430495 2.094216 1.074807 3.043421 1.824467 12 C 3.458046 3.096976 4.338982 2.840916 5.007682 13 C 4.490559 3.700749 4.823319 3.192938 5.278523 14 H 3.804896 3.564325 4.872517 3.255114 5.558479 15 H 5.429483 4.495820 5.640583 3.808738 5.994933 16 H 4.659086 3.809965 4.726315 3.394210 5.098620 11 12 13 14 15 11 H 0.000000 12 C 4.933464 0.000000 13 C 5.542285 1.316491 0.000000 14 H 5.467944 1.077251 2.073096 0.000000 15 H 6.441748 2.092037 1.073449 2.416235 0.000000 16 H 5.406341 2.092262 1.074466 3.042288 1.825270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659552 0.916187 0.482156 2 6 0 -0.702814 0.957993 -0.262566 3 1 0 0.515286 0.482370 1.464625 4 1 0 1.009899 1.936120 0.616037 5 1 0 -0.535972 1.325775 -1.271950 6 1 0 -1.362678 1.659453 0.235792 7 6 0 -1.352732 -0.402221 -0.317148 8 6 0 -2.538094 -0.683376 0.181420 9 1 0 -0.773214 -1.174329 -0.790204 10 1 0 -2.955207 -1.670910 0.125270 11 1 0 -3.142941 0.061568 0.665600 12 6 0 1.697061 0.135490 -0.287287 13 6 0 2.276491 -0.969422 0.132925 14 1 0 1.955407 0.539505 -1.251910 15 1 0 3.008309 -1.485550 -0.458977 16 1 0 2.044327 -1.401906 1.088716 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0095798 1.9296819 1.6593443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6588831649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles Convg = 0.2874D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021939 -0.000019574 -0.000023667 2 6 0.000033569 0.000025435 -0.000008038 3 1 -0.000000096 -0.000003429 0.000001447 4 1 -0.000005509 -0.000002684 -0.000000822 5 1 0.000000592 0.000009573 -0.000002538 6 1 0.000005468 -0.000002686 0.000005123 7 6 0.000006355 -0.000010170 0.000023132 8 6 -0.000004665 -0.000025375 -0.000003097 9 1 -0.000005575 -0.000002272 -0.000006610 10 1 -0.000005157 0.000009719 0.000001300 11 1 -0.000000854 0.000001470 -0.000002450 12 6 -0.000026505 0.000032121 0.000003615 13 6 0.000023473 -0.000010891 0.000011829 14 1 0.000004773 -0.000002049 0.000003866 15 1 -0.000000044 0.000002594 -0.000002691 16 1 -0.000003886 -0.000001782 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033569 RMS 0.000012644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029529 RMS 0.000008070 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.42D-08 DEPred=-1.24D-07 R= 6.81D-01 Trust test= 6.81D-01 RLast= 4.26D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00242 0.00321 0.01289 0.01721 Eigenvalues --- 0.02656 0.02749 0.03031 0.04017 0.04380 Eigenvalues --- 0.04610 0.05197 0.05368 0.08964 0.09208 Eigenvalues --- 0.12618 0.12778 0.14593 0.15854 0.15930 Eigenvalues --- 0.16001 0.16001 0.16023 0.19932 0.21471 Eigenvalues --- 0.21955 0.23418 0.28138 0.28551 0.29512 Eigenvalues --- 0.36733 0.37183 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37261 0.37322 0.37587 Eigenvalues --- 0.53933 0.62200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.02484968D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72528 0.23942 0.03743 0.00102 -0.00315 Iteration 1 RMS(Cart)= 0.00046928 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93510 0.00003 -0.00002 0.00012 0.00011 2.93521 R2 2.04777 0.00000 0.00000 -0.00001 0.00000 2.04776 R3 2.05358 0.00000 0.00001 -0.00001 0.00000 2.05358 R4 2.85214 -0.00002 -0.00002 -0.00005 -0.00008 2.85207 R5 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05446 R6 2.04914 0.00001 0.00000 0.00002 0.00002 2.04915 R7 2.85064 -0.00003 -0.00003 -0.00006 -0.00009 2.85055 R8 2.48749 -0.00002 -0.00003 0.00000 -0.00003 2.48746 R9 2.03159 0.00001 0.00001 0.00001 0.00002 2.03160 R10 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48781 -0.00002 -0.00003 0.00000 -0.00003 2.48778 R13 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.90574 0.00000 0.00000 -0.00003 -0.00003 1.90572 A2 1.89293 0.00001 0.00011 -0.00009 0.00002 1.89295 A3 1.95244 0.00000 -0.00001 0.00002 0.00001 1.95244 A4 1.88279 0.00000 -0.00008 0.00008 0.00000 1.88280 A5 1.92479 0.00000 -0.00001 -0.00001 -0.00001 1.92478 A6 1.90357 0.00000 -0.00001 0.00002 0.00001 1.90358 A7 1.89617 0.00001 0.00004 -0.00006 -0.00003 1.89615 A8 1.90796 0.00001 0.00010 -0.00006 0.00005 1.90801 A9 1.95087 -0.00002 -0.00005 0.00000 -0.00004 1.95083 A10 1.87680 0.00000 -0.00007 0.00007 0.00000 1.87680 A11 1.91512 0.00000 -0.00006 0.00000 -0.00006 1.91506 A12 1.91533 0.00001 0.00003 0.00005 0.00009 1.91541 A13 2.17349 0.00000 0.00005 -0.00003 0.00002 2.17352 A14 2.01670 0.00000 -0.00003 -0.00001 -0.00004 2.01666 A15 2.09288 0.00000 -0.00002 0.00004 0.00001 2.09289 A16 2.12537 0.00000 0.00003 -0.00001 0.00002 2.12539 A17 2.12863 0.00000 0.00001 0.00001 0.00001 2.12864 A18 2.02919 0.00000 -0.00004 0.00000 -0.00004 2.02915 A19 2.18213 0.00001 0.00003 0.00002 0.00005 2.18218 A20 2.01237 -0.00001 -0.00001 -0.00006 -0.00007 2.01230 A21 2.08867 0.00000 -0.00002 0.00004 0.00002 2.08869 A22 2.12656 0.00000 0.00003 -0.00002 0.00001 2.12658 A23 2.12546 0.00000 0.00001 0.00001 0.00002 2.12548 A24 2.03116 0.00000 -0.00004 0.00001 -0.00003 2.03113 D1 -3.06952 0.00000 -0.00007 -0.00034 -0.00042 -3.06993 D2 1.17031 0.00000 -0.00007 -0.00036 -0.00043 1.16988 D3 -0.95373 -0.00001 -0.00015 -0.00039 -0.00054 -0.95428 D4 1.16621 0.00000 -0.00004 -0.00037 -0.00042 1.16579 D5 -0.87715 0.00000 -0.00004 -0.00039 -0.00043 -0.87758 D6 -3.00119 -0.00001 -0.00012 -0.00042 -0.00054 -3.00174 D7 -0.93400 0.00000 -0.00009 -0.00036 -0.00044 -0.93444 D8 -2.97736 0.00000 -0.00008 -0.00037 -0.00045 -2.97781 D9 1.18179 -0.00001 -0.00017 -0.00040 -0.00057 1.18122 D10 -2.04633 0.00001 0.00048 0.00010 0.00058 -2.04576 D11 1.08971 0.00000 0.00029 0.00014 0.00044 1.09015 D12 0.07827 0.00000 0.00047 0.00007 0.00054 0.07881 D13 -3.06887 0.00000 0.00028 0.00012 0.00040 -3.06847 D14 2.14287 0.00000 0.00036 0.00018 0.00054 2.14341 D15 -1.00427 0.00000 0.00018 0.00022 0.00040 -1.00387 D16 2.10911 0.00000 0.00024 -0.00008 0.00017 2.10928 D17 -1.01625 0.00001 0.00029 0.00005 0.00034 -1.01591 D18 -2.06930 0.00000 0.00022 -0.00016 0.00006 -2.06924 D19 1.08852 0.00000 0.00026 -0.00003 0.00023 1.08875 D20 -0.01068 0.00000 0.00012 -0.00004 0.00007 -0.01061 D21 -3.13605 0.00000 0.00016 0.00008 0.00024 -3.13580 D22 -3.13199 0.00001 0.00008 0.00021 0.00029 -3.13169 D23 0.01130 0.00000 -0.00008 0.00024 0.00016 0.01145 D24 -0.00729 0.00001 0.00004 0.00008 0.00012 -0.00717 D25 3.13600 0.00000 -0.00013 0.00011 -0.00002 3.13598 D26 3.13913 0.00000 -0.00008 -0.00009 -0.00018 3.13895 D27 -0.00565 -0.00001 -0.00016 -0.00002 -0.00018 -0.00583 D28 0.00330 0.00000 0.00011 -0.00014 -0.00003 0.00327 D29 -3.14148 0.00000 0.00004 -0.00007 -0.00003 -3.14151 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.907270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4571 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.8663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8761 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.2825 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.0666 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6427 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3183 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.7764 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5329 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7284 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7401 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.532 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5484 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9131 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7749 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9613 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2638 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.0268 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.3004 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6721 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.843 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7798 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3769 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -175.8704 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 67.0538 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -54.645 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 66.8188 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -50.257 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -171.9558 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -53.5141 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -170.5899 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 67.7114 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -117.2463 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 62.4359 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 4.4843 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -175.8335 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 122.7772 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -57.5406 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 120.8433 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -58.2268 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -118.5622 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 62.3677 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -0.6121 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -179.6822 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.4496 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.6474 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4176 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6795 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.8587 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.324 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1893 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713749 0.471031 -0.040063 2 6 0 0.839066 0.448731 -0.065856 3 1 0 -1.055414 1.499356 -0.048403 4 1 0 -1.049002 0.015652 0.887927 5 1 0 1.170755 -0.584531 -0.131481 6 1 0 1.219173 0.855356 0.864738 7 6 0 1.390814 1.235482 -1.228678 8 6 0 2.200819 2.266778 -1.114572 9 1 0 1.067658 0.912683 -2.201891 10 1 0 2.560517 2.800803 -1.973521 11 1 0 2.540296 2.620504 -0.158097 12 6 0 -1.306209 -0.286584 -1.203233 13 6 0 -2.053933 0.243628 -2.148183 14 1 0 -1.074969 -1.338292 -1.233371 15 1 0 -2.447868 -0.344243 -2.955348 16 1 0 -2.305332 1.288265 -2.151476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553189 0.000000 3 H 1.083631 2.166374 0.000000 4 H 1.086706 2.159181 1.754461 0.000000 5 H 2.161927 1.087178 3.050463 2.515300 0.000000 6 H 2.168537 1.084357 2.534227 2.418730 1.751591 7 C 2.535030 1.508495 2.728866 3.452637 2.136519 8 C 3.588033 2.501893 3.511226 4.431581 3.187078 9 H 2.835837 2.197761 3.080444 3.851220 2.557123 10 H 4.459475 3.483507 4.298233 5.382711 4.096955 11 H 3.901663 2.760306 3.768042 4.556587 3.485484 12 C 1.509290 2.537030 2.141522 2.128486 2.715286 13 C 2.508381 3.570378 2.642531 3.206217 3.892500 14 H 2.197297 2.867067 3.075187 2.516693 2.612583 15 H 3.488658 4.447686 3.713235 4.105742 4.596346 16 H 2.767503 3.865471 2.455559 3.526454 4.435192 6 7 8 9 10 6 H 0.000000 7 C 2.134560 0.000000 8 C 2.621719 1.316321 0.000000 9 H 3.070905 1.075069 2.073618 0.000000 10 H 3.693194 2.091227 1.073480 2.417805 0.000000 11 H 2.430495 2.094216 1.074807 3.043421 1.824467 12 C 3.458046 3.096976 4.338982 2.840916 5.007682 13 C 4.490559 3.700749 4.823319 3.192938 5.278523 14 H 3.804896 3.564325 4.872517 3.255114 5.558479 15 H 5.429483 4.495820 5.640583 3.808738 5.994933 16 H 4.659086 3.809965 4.726315 3.394210 5.098620 11 12 13 14 15 11 H 0.000000 12 C 4.933464 0.000000 13 C 5.542285 1.316491 0.000000 14 H 5.467944 1.077251 2.073096 0.000000 15 H 6.441748 2.092037 1.073449 2.416235 0.000000 16 H 5.406341 2.092262 1.074466 3.042288 1.825270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659552 0.916187 0.482156 2 6 0 -0.702814 0.957993 -0.262566 3 1 0 0.515286 0.482370 1.464625 4 1 0 1.009899 1.936120 0.616037 5 1 0 -0.535972 1.325775 -1.271950 6 1 0 -1.362678 1.659453 0.235792 7 6 0 -1.352732 -0.402221 -0.317148 8 6 0 -2.538094 -0.683376 0.181420 9 1 0 -0.773214 -1.174329 -0.790204 10 1 0 -2.955207 -1.670910 0.125270 11 1 0 -3.142941 0.061568 0.665600 12 6 0 1.697061 0.135490 -0.287287 13 6 0 2.276491 -0.969422 0.132925 14 1 0 1.955407 0.539505 -1.251910 15 1 0 3.008309 -1.485550 -0.458977 16 1 0 2.044327 -1.401906 1.088716 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0095798 1.9296819 1.6593443 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19627 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86676 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08674 1.10366 1.11573 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53750 1.59653 1.63873 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01323 2.08152 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455979 0.248819 0.388732 0.386850 -0.048720 -0.037520 2 C 0.248819 5.462638 -0.041343 -0.044846 0.383750 0.393966 3 H 0.388732 -0.041343 0.489405 -0.021918 0.003157 -0.000743 4 H 0.386850 -0.044846 -0.021918 0.503826 -0.000456 -0.002195 5 H -0.048720 0.383750 0.003157 -0.000456 0.514249 -0.023282 6 H -0.037520 0.393966 -0.000743 -0.002195 -0.023282 0.491685 7 C -0.090462 0.265670 -0.000315 0.004086 -0.048358 -0.050614 8 C 0.000540 -0.080355 0.000863 -0.000026 0.000664 0.001973 9 H -0.001724 -0.039527 0.000339 0.000020 -0.000048 0.002173 10 H -0.000070 0.002671 -0.000011 0.000001 -0.000066 0.000058 11 H 0.000013 -0.001840 0.000046 -0.000001 0.000083 0.002396 12 C 0.270167 -0.091483 -0.048849 -0.048692 -0.001457 0.003526 13 C -0.078895 0.000618 0.001850 0.001057 0.000180 -0.000048 14 H -0.040623 0.000036 0.002208 -0.000652 0.001980 -0.000037 15 H 0.002579 -0.000071 0.000054 -0.000063 0.000000 0.000001 16 H -0.001786 0.000001 0.002247 0.000055 0.000006 0.000000 7 8 9 10 11 12 1 C -0.090462 0.000540 -0.001724 -0.000070 0.000013 0.270167 2 C 0.265670 -0.080355 -0.039527 0.002671 -0.001840 -0.091483 3 H -0.000315 0.000863 0.000339 -0.000011 0.000046 -0.048849 4 H 0.004086 -0.000026 0.000020 0.000001 -0.000001 -0.048692 5 H -0.048358 0.000664 -0.000048 -0.000066 0.000083 -0.001457 6 H -0.050614 0.001973 0.002173 0.000058 0.002396 0.003526 7 C 5.290669 0.544566 0.394989 -0.051775 -0.054816 -0.000156 8 C 0.544566 5.195740 -0.038972 0.396777 0.399795 0.000198 9 H 0.394989 -0.038972 0.441890 -0.001941 0.002189 0.004257 10 H -0.051775 0.396777 -0.001941 0.467841 -0.021970 0.000001 11 H -0.054816 0.399795 0.002189 -0.021970 0.472537 -0.000001 12 C -0.000156 0.000198 0.004257 0.000001 -0.000001 5.288875 13 C 0.000111 0.000054 0.001670 0.000000 0.000000 0.541981 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.397754 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.051579 16 H 0.000066 0.000004 0.000050 0.000000 0.000000 -0.054377 13 14 15 16 1 C -0.078895 -0.040623 0.002579 -0.001786 2 C 0.000618 0.000036 -0.000071 0.000001 3 H 0.001850 0.002208 0.000054 0.002247 4 H 0.001057 -0.000652 -0.000063 0.000055 5 H 0.000180 0.001980 0.000000 0.000006 6 H -0.000048 -0.000037 0.000001 0.000000 7 C 0.000111 0.000154 0.000002 0.000066 8 C 0.000054 0.000000 0.000000 0.000004 9 H 0.001670 0.000078 0.000035 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541981 0.397754 -0.051579 -0.054377 13 C 5.195650 -0.041056 0.395993 0.399408 14 H -0.041056 0.460396 -0.002096 0.002299 15 H 0.395993 -0.002096 0.466346 -0.021368 16 H 0.399408 0.002299 -0.021368 0.464954 Mulliken atomic charges: 1 1 C -0.453878 2 C -0.458704 3 H 0.224277 4 H 0.222954 5 H 0.218319 6 H 0.218663 7 C -0.203816 8 C -0.421822 9 H 0.234522 10 H 0.208484 11 H 0.201570 12 C -0.210164 13 C -0.418573 14 H 0.219559 15 H 0.210166 16 H 0.208443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006647 2 C -0.021722 7 C 0.030707 8 C -0.011768 12 C 0.009395 13 C 0.000035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.1302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2181 XY= -0.8902 XZ= -2.1001 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4627 ZZ= -0.3162 XY= -0.8902 XZ= -2.1001 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7494 YYY= -0.4703 ZZZ= -0.0861 XYY= -0.1334 XXY= -4.9309 XXZ= 1.0534 XZZ= 4.0078 YZZ= 0.8151 YYZ= 0.1324 XYZ= -1.8121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.0030 YYYY= -212.8350 ZZZZ= -90.0116 XXXY= -11.2320 XXXZ= -30.2847 YYYX= 2.8106 YYYZ= 1.4255 ZZZX= -2.5775 ZZZY= -2.9708 XXYY= -148.5533 XXZZ= -145.9059 YYZZ= -50.9493 XXYZ= 1.3010 YYXZ= 0.0260 ZZXY= -3.3546 N-N= 2.176588831649D+02 E-N=-9.735344131855D+02 KE= 2.312808918649D+02 1|1|UNPC-CHWS-145|FOpt|RHF|3-21G|C6H10|YC5410|05-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||gauche3 optimisation||0,1|C,-0.7137489539,0.4 710310828,-0.0400625229|C,0.8390662025,0.4487311663,-0.0658559538|H,-1 .0554144716,1.4993560246,-0.0484026288|H,-1.0490019878,0.0156518971,0. 8879272264|H,1.1707554705,-0.5845314391,-0.1314809571|H,1.2191725313,0 .8553560609,0.8647376965|C,1.3908135994,1.2354816666,-1.2286779783|C,2 .2008190593,2.266777882,-1.1145719723|H,1.0676581508,0.912683119,-2.20 1891381|H,2.5605172668,2.8008031581,-1.9735207986|H,2.5402961046,2.620 5037115,-0.1580970937|C,-1.3062087386,-0.2865843797,-1.2032331254|C,-2 .0539332628,0.2436284752,-2.1481827955|H,-1.0749685032,-1.3382919895,- 1.2333707787|H,-2.4478677261,-0.3442428614,-2.9553484925|H,-2.30533167 09,1.2882652755,-2.1514757642||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6926612|RMSD=2.874e-009|RMSF=1.264e-005|Dipole=-0.0416532,-0.09058 78,0.0895003|Quadrupole=-1.9495607,0.8039411,1.1456196,0.2900181,0.950 592,0.0726296|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 10:50:49 2013.