Entering Link 1 = C:\G09W\l1.exe PID= 3164. 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 07-Mar-2013 ****************************************** %mem=10MW %chk=E:\computational labs\module 3\rl_anti15hexadieneopt.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; ------------------------ 15hexadiene optimization ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.56851 0.74566 0.77134 C -0.318 0.22554 0.81899 H -2.41789 0.09535 0.74792 H -1.70646 1.80664 0.75712 H 0.53056 0.87638 0.85422 C -0.11979 -1.3012 0.85648 C 1.38744 -1.61583 0.8855 H -0.51248 -1.73126 -0.04115 H -0.60775 -1.71105 1.71602 H 1.8754 -1.20597 0.02596 H 1.78013 -1.18577 1.78314 C 1.58565 -3.14256 0.92299 C 2.83616 -3.66269 0.97065 H 0.73709 -3.7934 0.88776 H 2.97412 -4.72366 0.98486 H 3.68554 -3.01238 0.99406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.9666 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0075 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0097 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.2067 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.3177 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.9136 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.0307 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.6669 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.6454 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.6669 estimate D2E/DX2 ! ! A14 A(6,7,11) 107.0307 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.2067 estimate D2E/DX2 ! ! A16 A(10,7,11) 110.6454 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9136 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.3177 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 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) -179.2682 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.7318 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.7318 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.2682 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.136 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 62.3429 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -59.2828 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -2.3281 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -119.1212 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 119.2531 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.8759 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 61.7654 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.3587 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -61.7654 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -59.3587 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.8759 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -179.136 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 2.3281 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 59.2828 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -119.2531 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -62.3429 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 119.1212 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.2682 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.2682 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 -1.568509 0.745661 0.771337 2 6 0 -0.318003 0.225535 0.818993 3 1 0 -2.417891 0.095353 0.747925 4 1 0 -1.706464 1.806635 0.757122 5 1 0 0.530565 0.876375 0.854218 6 6 0 -0.119792 -1.301196 0.856478 7 6 0 1.387444 -1.615832 0.885504 8 1 0 -0.512481 -1.731256 -0.041154 9 1 0 -0.607752 -1.711053 1.716020 10 1 0 1.875404 -1.205975 0.025962 11 1 0 1.780133 -1.185772 1.783136 12 6 0 1.585655 -3.142563 0.922989 13 6 0 2.836161 -3.662689 0.970645 14 1 0 0.737087 -3.793403 0.887764 15 1 0 2.974117 -4.723663 0.984860 16 1 0 3.685544 -3.012381 0.994057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.104772 1.070000 3.051997 2.424688 0.000000 6 C 2.509114 1.540000 2.691355 3.490847 2.272616 7 C 3.785148 2.510699 4.174645 4.615413 2.635587 8 H 2.812553 2.146324 2.754947 3.818313 2.947774 9 H 2.801951 2.153831 2.734396 3.807990 2.955208 10 H 4.028027 2.736631 4.543904 4.737108 2.613576 11 H 3.995944 2.706203 4.509584 4.707820 2.583943 12 C 5.008995 3.870247 5.152003 5.946438 4.155696 13 C 6.234933 5.008995 6.463555 7.112984 5.092389 14 H 5.092389 4.155696 5.009578 6.111337 4.674463 15 H 7.112984 5.946438 7.235524 8.037692 6.111337 16 H 6.463555 5.152003 6.853503 7.235524 5.009578 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.117010 0.000000 9 H 1.070000 2.163246 1.759871 0.000000 10 H 2.163246 1.070000 2.445898 3.045893 0.000000 11 H 2.117010 1.070000 2.980212 2.445898 1.759871 12 C 2.510699 1.540000 2.706203 2.736631 2.153831 13 C 3.785148 2.509114 3.995944 4.028027 2.801951 14 H 2.635587 2.272616 2.583943 2.613576 2.955208 15 H 4.615413 3.490847 4.707820 4.737108 3.807990 16 H 4.174645 2.691355 4.509584 4.543904 2.734396 11 12 13 14 15 11 H 0.000000 12 C 2.146324 0.000000 13 C 2.812553 1.355200 0.000000 14 H 2.947774 1.070000 2.104772 0.000000 15 H 3.818313 2.105120 1.070000 2.424688 0.000000 16 H 2.754947 2.105120 1.070000 3.051997 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202335 2.204175 -0.099654 2 6 0 -0.951829 1.684049 -0.051998 3 1 0 -3.051717 1.553867 -0.123066 4 1 0 -2.340290 3.265149 -0.113869 5 1 0 -0.103261 2.334889 -0.016773 6 6 0 -0.753618 0.157318 -0.014513 7 6 0 0.753618 -0.157318 0.014513 8 1 0 -1.146307 -0.272742 -0.912145 9 1 0 -1.241578 -0.252539 0.845029 10 1 0 1.241578 0.252539 -0.845029 11 1 0 1.146307 0.272742 0.912145 12 6 0 0.951829 -1.684049 0.051998 13 6 0 2.202335 -2.204175 0.099654 14 1 0 0.103261 -2.334889 0.016773 15 1 0 2.340290 -3.265149 0.113869 16 1 0 3.051717 -1.553867 0.123066 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9104408 1.2909626 1.2307965 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.6883775826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.676429609 A.U. after 11 cycles Convg = 0.5112D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17702 -11.17699 -11.16534 -11.16516 -11.15949 Alpha occ. eigenvalues -- -11.15946 -1.09419 -1.04140 -0.97258 -0.85385 Alpha occ. eigenvalues -- -0.77452 -0.75022 -0.63998 -0.63753 -0.61809 Alpha occ. eigenvalues -- -0.58746 -0.55873 -0.52432 -0.50130 -0.48563 Alpha occ. eigenvalues -- -0.45639 -0.35358 -0.35178 Alpha virt. eigenvalues -- 0.16372 0.19029 0.28268 0.29421 0.30604 Alpha virt. eigenvalues -- 0.31524 0.32415 0.34215 0.36269 0.37212 Alpha virt. eigenvalues -- 0.39469 0.42014 0.45067 0.46584 0.50904 Alpha virt. eigenvalues -- 0.57545 0.57795 0.88737 0.89987 0.94801 Alpha virt. eigenvalues -- 0.95723 0.99922 1.00233 1.03534 1.05061 Alpha virt. eigenvalues -- 1.06934 1.09106 1.09791 1.10172 1.15037 Alpha virt. eigenvalues -- 1.19906 1.22053 1.29132 1.33251 1.34016 Alpha virt. eigenvalues -- 1.37888 1.39243 1.41417 1.42005 1.43730 Alpha virt. eigenvalues -- 1.43847 1.46600 1.59178 1.64668 1.66282 Alpha virt. eigenvalues -- 1.74327 1.76125 2.01837 2.05655 2.15627 Alpha virt. eigenvalues -- 2.64094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217524 0.540356 0.400574 0.393960 -0.039589 -0.087989 2 C 0.540356 5.284202 -0.054574 -0.050414 0.400091 0.272994 3 H 0.400574 -0.054574 0.463339 -0.019007 0.001984 -0.001140 4 H 0.393960 -0.050414 -0.019007 0.464172 -0.001351 0.002557 5 H -0.039589 0.400091 0.001984 -0.001351 0.446529 -0.033127 6 C -0.087989 0.272994 -0.001140 0.002557 -0.033127 5.451328 7 C 0.003533 -0.076979 0.000005 -0.000070 -0.003382 0.240177 8 H -0.001894 -0.045240 0.000737 -0.000012 0.001692 0.386296 9 H -0.001790 -0.043720 0.000755 -0.000017 0.001541 0.390075 10 H 0.000056 -0.000548 0.000002 0.000000 0.001020 -0.041735 11 H 0.000060 -0.000912 0.000002 0.000000 0.001252 -0.049928 12 C -0.000076 0.004683 0.000001 0.000000 0.000067 -0.076979 13 C 0.000000 -0.000076 0.000000 0.000000 -0.000001 0.003533 14 H -0.000001 0.000067 0.000000 0.000000 0.000002 -0.003382 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000005 7 8 9 10 11 12 1 C 0.003533 -0.001894 -0.001790 0.000056 0.000060 -0.000076 2 C -0.076979 -0.045240 -0.043720 -0.000548 -0.000912 0.004683 3 H 0.000005 0.000737 0.000755 0.000002 0.000002 0.000001 4 H -0.000070 -0.000012 -0.000017 0.000000 0.000000 0.000000 5 H -0.003382 0.001692 0.001541 0.001020 0.001252 0.000067 6 C 0.240177 0.386296 0.390075 -0.041735 -0.049928 -0.076979 7 C 5.451328 -0.049928 -0.041735 0.390075 0.386296 0.272994 8 H -0.049928 0.495143 -0.022205 -0.001929 0.003766 -0.000912 9 H -0.041735 -0.022205 0.482346 0.002833 -0.001929 -0.000548 10 H 0.390075 -0.001929 0.002833 0.482346 -0.022205 -0.043720 11 H 0.386296 0.003766 -0.001929 -0.022205 0.495143 -0.045240 12 C 0.272994 -0.000912 -0.000548 -0.043720 -0.045240 5.284202 13 C -0.087989 0.000060 0.000056 -0.001790 -0.001894 0.540356 14 H -0.033127 0.001252 0.001020 0.001541 0.001692 0.400091 15 H 0.002557 0.000000 0.000000 -0.000017 -0.000012 -0.050414 16 H -0.001140 0.000002 0.000002 0.000755 0.000737 -0.054574 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000076 0.000067 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000002 0.000000 0.000000 6 C 0.003533 -0.003382 -0.000070 0.000005 7 C -0.087989 -0.033127 0.002557 -0.001140 8 H 0.000060 0.001252 0.000000 0.000002 9 H 0.000056 0.001020 0.000000 0.000002 10 H -0.001790 0.001541 -0.000017 0.000755 11 H -0.001894 0.001692 -0.000012 0.000737 12 C 0.540356 0.400091 -0.050414 -0.054574 13 C 5.217524 -0.039589 0.393960 0.400574 14 H -0.039589 0.446529 -0.001351 0.001984 15 H 0.393960 -0.001351 0.464172 -0.019007 16 H 0.400574 0.001984 -0.019007 0.463339 Mulliken atomic charges: 1 1 C -0.424723 2 C -0.229930 3 H 0.207322 4 H 0.210182 5 H 0.223273 6 C -0.452615 7 C -0.452615 8 H 0.233174 9 H 0.233316 10 H 0.233316 11 H 0.233174 12 C -0.229930 13 C -0.424723 14 H 0.223273 15 H 0.210182 16 H 0.207322 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007218 2 C -0.006657 6 C 0.013875 7 C 0.013875 12 C -0.006657 13 C -0.007218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 960.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4977 YY= -37.7788 ZZ= -42.3732 XY= 1.6065 XZ= 0.0147 YZ= 0.0673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7189 YY= 1.4378 ZZ= -3.1566 XY= 1.6065 XZ= 0.0147 YZ= 0.0673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -559.5374 YYYY= -632.8800 ZZZZ= -57.6421 XXXY= 251.5614 XXXZ= -9.6640 YYYX= 244.0490 YYYZ= 10.9441 ZZZX= -13.5089 ZZZY= 14.5415 XXYY= -205.0926 XXZZ= -120.0047 YYZZ= -143.1990 XXYZ= 2.4412 YYXZ= -2.5169 ZZXY= 102.8076 N-N= 2.106883775826D+02 E-N=-9.594597509608D+02 KE= 2.311401596415D+02 Symmetry AG KE= 1.171513387045D+02 Symmetry AU KE= 1.139888209370D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.053383539 -0.012602503 0.001467845 2 6 -0.062691189 0.001926386 0.000833520 3 1 -0.004824095 0.002240169 -0.000247063 4 1 -0.005674006 0.001386356 -0.000377367 5 1 0.004305631 -0.001135449 -0.000592385 6 6 0.023661971 0.031415380 -0.010701771 7 6 -0.023661971 -0.031415380 0.010701771 8 1 -0.010171146 -0.004382134 -0.006097409 9 1 -0.003839927 -0.005060319 0.006387003 10 1 0.003839927 0.005060319 -0.006387003 11 1 0.010171146 0.004382134 0.006097409 12 6 0.062691189 -0.001926386 -0.000833520 13 6 -0.053383539 0.012602503 -0.001467845 14 1 -0.004305631 0.001135449 0.000592385 15 1 0.005674006 -0.001386356 0.000377367 16 1 0.004824095 -0.002240169 0.000247063 ------------------------------------------------------------------- Cartesian Forces: Max 0.062691189 RMS 0.019289982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043047024 RMS 0.009261967 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 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04405 Eigenvalues --- 0.04405 0.05516 0.05516 0.08554 0.08554 Eigenvalues --- 0.12322 0.12322 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.22027 0.22027 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=-1.66602312D-02 EMin= 2.36824145D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03978686 RMS(Int)= 0.00102744 Iteration 2 RMS(Cart)= 0.00165746 RMS(Int)= 0.00064346 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00064346 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R2 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 R3 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R4 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R5 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R6 2.91018 0.00872 0.00000 0.02888 0.02888 2.93906 R7 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R8 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R9 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R10 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R11 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R12 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R13 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R14 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R15 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 A1 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A2 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A3 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 A4 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A5 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A6 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A7 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A8 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A9 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A10 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A11 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A12 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A13 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A14 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A15 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A16 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A17 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A18 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A19 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A20 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A21 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A22 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A23 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A24 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 D1 -3.12882 -0.00035 0.00000 -0.01236 -0.01251 -3.14133 D2 -0.01277 0.00025 0.00000 0.00990 0.01005 -0.00272 D3 0.01277 -0.00015 0.00000 -0.00771 -0.00786 0.00491 D4 3.12882 0.00045 0.00000 0.01454 0.01470 -3.13966 D5 3.12651 0.00232 0.00000 0.01852 0.01847 -3.13821 D6 1.08809 -0.00470 0.00000 -0.05782 -0.05730 1.03079 D7 -1.03468 0.00133 0.00000 0.00539 0.00524 -1.02944 D8 -0.04063 0.00302 0.00000 0.04137 0.04110 0.00047 D9 -2.07906 -0.00399 0.00000 -0.03497 -0.03466 -2.11372 D10 2.08136 0.00204 0.00000 0.02824 0.02787 2.10923 D11 -1.02758 0.00086 0.00000 -0.00248 -0.00337 -1.03095 D12 1.07801 -0.00205 0.00000 -0.04005 -0.04176 1.03625 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.03600 0.00291 0.00000 0.03758 0.03839 1.07439 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.07801 0.00205 0.00000 0.04005 0.04176 -1.03625 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.03600 -0.00291 0.00000 -0.03758 -0.03839 -1.07439 D19 1.02758 -0.00086 0.00000 0.00248 0.00337 1.03095 D20 -3.12651 -0.00232 0.00000 -0.01852 -0.01847 3.13821 D21 0.04063 -0.00302 0.00000 -0.04137 -0.04110 -0.00047 D22 1.03468 -0.00133 0.00000 -0.00539 -0.00524 1.02944 D23 -2.08136 -0.00204 0.00000 -0.02824 -0.02787 -2.10923 D24 -1.08809 0.00470 0.00000 0.05782 0.05730 -1.03079 D25 2.07906 0.00399 0.00000 0.03497 0.03466 2.11372 D26 -3.12882 -0.00045 0.00000 -0.01454 -0.01470 3.13966 D27 0.01277 -0.00025 0.00000 -0.00990 -0.01005 0.00272 D28 -0.01277 0.00015 0.00000 0.00771 0.00786 -0.00491 D29 3.12882 0.00035 0.00000 0.01236 0.01251 3.14133 Item Value Threshold Converged? Maximum Force 0.043047 0.000450 NO RMS Force 0.009262 0.000300 NO Maximum Displacement 0.113367 0.001800 NO RMS Displacement 0.038830 0.001200 NO Predicted change in Energy=-8.977540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577021 0.763953 0.772536 2 6 0 -0.377994 0.227841 0.818472 3 1 0 -2.455264 0.147448 0.745649 4 1 0 -1.712478 1.828117 0.756365 5 1 0 0.482908 0.868888 0.844825 6 6 0 -0.122386 -1.279702 0.841056 7 6 0 1.390038 -1.637326 0.900926 8 1 0 -0.556656 -1.712816 -0.053270 9 1 0 -0.613705 -1.705119 1.706127 10 1 0 1.881357 -1.211909 0.035855 11 1 0 1.824308 -1.204212 1.795252 12 6 0 1.645646 -3.144869 0.923510 13 6 0 2.844673 -3.680981 0.969446 14 1 0 0.784744 -3.785916 0.897157 15 1 0 2.980130 -4.745145 0.985617 16 1 0 3.722916 -3.064476 0.996333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314227 0.000000 3 H 1.073365 2.080100 0.000000 4 H 1.072872 2.084607 1.837524 0.000000 5 H 2.063866 1.073679 3.027072 2.397428 0.000000 6 C 2.509419 1.529225 2.736453 3.492005 2.232226 7 C 3.819171 2.571300 4.242154 4.653579 2.665923 8 H 2.803121 2.134948 2.775530 3.811777 2.924460 9 H 2.809962 2.140053 2.783139 3.820093 2.927442 10 H 4.050569 2.791063 4.599776 4.761989 2.634352 11 H 4.060622 2.802678 4.609054 4.773170 2.645828 12 C 5.068261 3.934632 5.261981 6.002960 4.179521 13 C 6.272765 5.068261 6.541887 7.152844 5.127843 14 H 5.127843 4.179521 5.098231 6.145999 4.664874 15 H 7.152844 6.002960 7.317004 8.079659 6.145999 16 H 6.541887 5.261981 6.967726 7.317004 5.098231 6 7 8 9 10 6 C 0.000000 7 C 1.555283 0.000000 8 H 1.084434 2.169286 0.000000 9 H 1.082000 2.160539 1.760339 0.000000 10 H 2.160539 1.082000 2.490533 3.042762 0.000000 11 H 2.169286 1.084434 3.056910 2.490533 1.760339 12 C 2.571300 1.529225 2.802678 2.791063 2.140053 13 C 3.819171 2.509419 4.060622 4.050569 2.809962 14 H 2.665923 2.232226 2.645828 2.634352 2.927442 15 H 4.653579 3.492005 4.773170 4.761989 3.820093 16 H 4.242154 2.736453 4.609054 4.599776 2.783139 11 12 13 14 15 11 H 0.000000 12 C 2.134948 0.000000 13 C 2.803121 1.314227 0.000000 14 H 2.924460 1.073679 2.063866 0.000000 15 H 3.811777 2.084607 1.072872 2.397428 0.000000 16 H 2.775530 2.080100 1.073365 3.027072 1.837524 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210847 2.222467 -0.098455 2 6 0 -1.011820 1.686355 -0.052519 3 1 0 -3.089090 1.605962 -0.125342 4 1 0 -2.346304 3.286631 -0.114626 5 1 0 -0.150918 2.327402 -0.026166 6 6 0 -0.756212 0.178812 -0.029935 7 6 0 0.756212 -0.178812 0.029935 8 1 0 -1.190482 -0.254302 -0.924261 9 1 0 -1.247531 -0.246605 0.835136 10 1 0 1.247531 0.246605 -0.835136 11 1 0 1.190482 0.254302 0.924261 12 6 0 1.011820 -1.686355 0.052519 13 6 0 2.210847 -2.222467 0.098455 14 1 0 0.150918 -2.327402 0.026166 15 1 0 2.346304 -3.286631 0.114626 16 1 0 3.089090 -1.605962 0.125342 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9957550 1.2626905 1.2088548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.5563117058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.684742780 A.U. after 11 cycles Convg = 0.1376D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001329096 -0.000279480 -0.000416566 2 6 0.002487388 -0.005196449 0.001055385 3 1 -0.002895000 0.001821501 -0.000013514 4 1 -0.002105729 -0.000305017 0.000072384 5 1 0.002553000 -0.000140249 -0.000041762 6 6 0.007140735 0.005030050 -0.000339773 7 6 -0.007140735 -0.005030050 0.000339773 8 1 -0.000023635 -0.002741407 0.000812383 9 1 -0.001982141 -0.002281617 0.000474904 10 1 0.001982141 0.002281617 -0.000474904 11 1 0.000023635 0.002741407 -0.000812383 12 6 -0.002487388 0.005196449 -0.001055385 13 6 -0.001329096 0.000279480 0.000416566 14 1 -0.002553000 0.000140249 0.000041762 15 1 0.002105729 0.000305017 -0.000072384 16 1 0.002895000 -0.001821501 0.000013514 ------------------------------------------------------------------- Cartesian Forces: Max 0.007140735 RMS 0.002525172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007327289 RMS 0.002007202 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= -8.31D-03 DEPred=-8.98D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.2013D-01 Trust test= 9.26D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01244 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03972 Eigenvalues --- 0.04061 0.05270 0.05320 0.09226 0.09355 Eigenvalues --- 0.12770 0.12992 0.14832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21050 0.22000 Eigenvalues --- 0.22031 0.23737 0.28100 0.28519 0.29633 Eigenvalues --- 0.36531 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434 Eigenvalues --- 0.53930 0.58586 RFO step: Lambda=-1.22380635D-03 EMin= 2.36824145D-03 Quartic linear search produced a step of -0.01188. Iteration 1 RMS(Cart)= 0.02101521 RMS(Int)= 0.00019252 Iteration 2 RMS(Cart)= 0.00020591 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002439 ClnCor: largest displacement from symmetrization is 3.57D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R2 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 R3 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R4 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R5 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R6 2.93906 -0.00733 -0.00034 -0.02299 -0.02333 2.91573 R7 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R8 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R9 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R10 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R11 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R12 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R13 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R14 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R15 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 A1 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A2 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A3 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 A4 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A5 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A6 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A7 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A8 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A9 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A10 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A11 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A12 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A13 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A14 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A15 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A16 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A17 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A18 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A19 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A20 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A21 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A22 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A23 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A24 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 D1 -3.14133 0.00005 0.00015 -0.00101 -0.00089 3.14096 D2 -0.00272 0.00014 -0.00012 0.00747 0.00738 0.00466 D3 0.00491 -0.00017 0.00009 -0.00844 -0.00837 -0.00347 D4 -3.13966 -0.00008 -0.00017 0.00004 -0.00011 -3.13977 D5 -3.13821 -0.00043 -0.00022 -0.00556 -0.00577 3.13921 D6 1.03079 0.00037 0.00068 -0.00823 -0.00750 1.02330 D7 -1.02944 -0.00008 -0.00006 -0.00040 -0.00047 -1.02991 D8 0.00047 -0.00034 -0.00049 0.00278 0.00227 0.00274 D9 -2.11372 0.00046 0.00041 0.00011 0.00054 -2.11318 D10 2.10923 0.00001 -0.00033 0.00794 0.00756 2.11680 D11 -1.03095 0.00029 0.00004 0.00843 0.00847 -1.02248 D12 1.03625 -0.00089 0.00050 -0.01623 -0.01572 1.02053 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.07439 0.00118 -0.00046 0.02467 0.02419 1.09858 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03625 0.00089 -0.00050 0.01623 0.01572 -1.02053 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07439 -0.00118 0.00046 -0.02467 -0.02419 -1.09858 D19 1.03095 -0.00029 -0.00004 -0.00843 -0.00847 1.02248 D20 3.13821 0.00043 0.00022 0.00556 0.00577 -3.13921 D21 -0.00047 0.00034 0.00049 -0.00278 -0.00227 -0.00274 D22 1.02944 0.00008 0.00006 0.00040 0.00047 1.02991 D23 -2.10923 -0.00001 0.00033 -0.00794 -0.00756 -2.11680 D24 -1.03079 -0.00037 -0.00068 0.00823 0.00750 -1.02330 D25 2.11372 -0.00046 -0.00041 -0.00011 -0.00054 2.11318 D26 3.13966 0.00008 0.00017 -0.00004 0.00011 3.13977 D27 0.00272 -0.00014 0.00012 -0.00747 -0.00738 -0.00466 D28 -0.00491 0.00017 -0.00009 0.00844 0.00837 0.00347 D29 3.14133 -0.00005 -0.00015 0.00101 0.00089 -3.14096 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.059758 0.001800 NO RMS Displacement 0.021036 0.001200 NO Predicted change in Energy=-6.176096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569824 0.757551 0.771442 2 6 0 -0.375874 0.208221 0.821913 3 1 0 -2.467367 0.165718 0.744523 4 1 0 -1.700479 1.822488 0.757489 5 1 0 0.497567 0.837265 0.846937 6 6 0 -0.118547 -1.290404 0.842085 7 6 0 1.386200 -1.626624 0.899897 8 1 0 -0.547834 -1.743801 -0.046485 9 1 0 -0.611016 -1.729921 1.704274 10 1 0 1.878668 -1.187107 0.037708 11 1 0 1.815486 -1.173227 1.788467 12 6 0 1.643526 -3.125249 0.920069 13 6 0 2.837477 -3.674579 0.970540 14 1 0 0.770085 -3.754294 0.895046 15 1 0 2.968131 -4.739516 0.984493 16 1 0 3.735019 -3.082746 0.997459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315230 0.000000 3 H 1.075442 2.093356 0.000000 4 H 1.073012 2.089159 1.825698 0.000000 5 H 2.070304 1.076672 3.041759 2.410408 0.000000 6 C 2.511039 1.520691 2.765278 3.492815 2.215084 7 C 3.799851 2.545121 4.252835 4.630792 2.619776 8 H 2.823160 2.143379 2.820738 3.833194 2.924546 9 H 2.824360 2.142486 2.821455 3.834441 2.924796 10 H 4.026433 2.764937 4.606273 4.731388 2.580770 11 H 4.027726 2.764902 4.607106 4.732783 2.581758 12 C 5.042207 3.898671 5.268845 5.974018 4.125541 13 C 6.253617 5.042207 6.552888 7.131352 5.084014 14 H 5.084014 4.125541 5.086280 6.101073 4.599891 15 H 7.131352 5.974018 7.325540 8.056509 6.101073 16 H 6.552888 5.268845 7.006147 7.325540 5.086280 6 7 8 9 10 6 C 0.000000 7 C 1.542935 0.000000 8 H 1.086008 2.156352 0.000000 9 H 1.085850 2.155589 1.751954 0.000000 10 H 2.155589 1.085850 2.490966 3.044769 0.000000 11 H 2.156352 1.086008 3.045962 2.490966 1.751954 12 C 2.545121 1.520691 2.764902 2.764937 2.142486 13 C 3.799851 2.511039 4.027726 4.026433 2.824360 14 H 2.619776 2.215084 2.581758 2.580770 2.924796 15 H 4.630792 3.492815 4.732783 4.731388 3.834441 16 H 4.252835 2.765278 4.607106 4.606273 2.821455 11 12 13 14 15 11 H 0.000000 12 C 2.143379 0.000000 13 C 2.823160 1.315230 0.000000 14 H 2.924546 1.076672 2.070304 0.000000 15 H 3.833194 2.089159 1.073012 2.410408 0.000000 16 H 2.820738 2.093356 1.075442 3.041759 1.825698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203651 2.216065 -0.099549 2 6 0 -1.009700 1.666735 -0.049078 3 1 0 -3.101193 1.624232 -0.126468 4 1 0 -2.334305 3.281002 -0.113502 5 1 0 -0.136259 2.295779 -0.024054 6 6 0 -0.752373 0.168110 -0.028906 7 6 0 0.752373 -0.168110 0.028906 8 1 0 -1.181660 -0.285287 -0.917476 9 1 0 -1.244842 -0.271407 0.833283 10 1 0 1.244842 0.271407 -0.833283 11 1 0 1.181660 0.285287 0.917476 12 6 0 1.009700 -1.666735 0.049078 13 6 0 2.203651 -2.216065 0.099549 14 1 0 0.136259 -2.295779 0.024054 15 1 0 2.334305 -3.281002 0.113502 16 1 0 3.101193 -1.624232 0.126468 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0838994 1.2739468 1.2192896 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.1122298909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.685383569 A.U. after 10 cycles Convg = 0.3598D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000586398 0.000448441 0.000331983 2 6 0.000950843 -0.001296988 -0.000572363 3 1 0.000069152 0.000284090 -0.000098189 4 1 -0.000233584 0.000153678 -0.000044468 5 1 -0.000368697 0.000163126 0.000133554 6 6 0.000505770 0.000627195 0.000308011 7 6 -0.000505770 -0.000627195 -0.000308011 8 1 -0.000106232 -0.000068355 0.000325887 9 1 -0.000208022 -0.000231601 -0.000263670 10 1 0.000208022 0.000231601 0.000263670 11 1 0.000106232 0.000068355 -0.000325887 12 6 -0.000950843 0.001296988 0.000572363 13 6 0.000586398 -0.000448441 -0.000331983 14 1 0.000368697 -0.000163126 -0.000133554 15 1 0.000233584 -0.000153678 0.000044468 16 1 -0.000069152 -0.000284090 0.000098189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296988 RMS 0.000454485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001044473 RMS 0.000263907 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= -6.41D-04 DEPred=-6.18D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.33D-02 DXNew= 8.4853D-01 2.8004D-01 Trust test= 1.04D+00 RLast= 9.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01253 0.01271 Eigenvalues --- 0.02681 0.02681 0.02681 0.02690 0.03983 Eigenvalues --- 0.04083 0.05023 0.05328 0.09143 0.09320 Eigenvalues --- 0.12734 0.12969 0.14542 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16299 0.20427 0.21971 Eigenvalues --- 0.22000 0.23829 0.28134 0.28519 0.30250 Eigenvalues --- 0.36829 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37579 Eigenvalues --- 0.53930 0.57987 RFO step: Lambda=-2.86820966D-05 EMin= 2.36824145D-03 Quartic linear search produced a step of 0.04172. Iteration 1 RMS(Cart)= 0.00308165 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 4.90D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R2 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 R3 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R4 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R5 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R6 2.91573 -0.00001 -0.00097 0.00056 -0.00042 2.91531 R7 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R8 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R9 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R10 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R11 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R12 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R13 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R14 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R15 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 A1 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A2 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A3 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 A4 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A5 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A6 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A7 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A8 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A9 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A10 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A11 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A12 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A13 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A14 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A15 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A16 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A17 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A18 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A19 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A20 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A21 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A22 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A23 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A24 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 D1 3.14096 -0.00002 -0.00004 0.00226 0.00222 -3.14001 D2 0.00466 -0.00015 0.00031 -0.00898 -0.00867 -0.00401 D3 -0.00347 0.00010 -0.00035 0.00690 0.00654 0.00308 D4 -3.13977 -0.00004 0.00000 -0.00434 -0.00434 3.13907 D5 3.13921 0.00003 -0.00024 0.00554 0.00531 -3.13866 D6 1.02330 -0.00003 -0.00031 0.00467 0.00436 1.02766 D7 -1.02991 0.00019 -0.00002 0.00873 0.00872 -1.02120 D8 0.00274 -0.00010 0.00009 -0.00532 -0.00524 -0.00250 D9 -2.11318 -0.00016 0.00002 -0.00620 -0.00618 -2.11936 D10 2.11680 0.00006 0.00032 -0.00214 -0.00183 2.11497 D11 -1.02248 0.00015 0.00035 0.00327 0.00362 -1.01886 D12 1.02053 -0.00003 -0.00066 -0.00029 -0.00094 1.01958 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09858 0.00018 0.00101 0.00355 0.00456 1.10315 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02053 0.00003 0.00066 0.00029 0.00094 -1.01958 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09858 -0.00018 -0.00101 -0.00355 -0.00456 -1.10315 D19 1.02248 -0.00015 -0.00035 -0.00327 -0.00362 1.01886 D20 -3.13921 -0.00003 0.00024 -0.00554 -0.00531 3.13866 D21 -0.00274 0.00010 -0.00009 0.00532 0.00524 0.00250 D22 1.02991 -0.00019 0.00002 -0.00873 -0.00872 1.02120 D23 -2.11680 -0.00006 -0.00032 0.00214 0.00183 -2.11497 D24 -1.02330 0.00003 0.00031 -0.00467 -0.00436 -1.02766 D25 2.11318 0.00016 -0.00002 0.00620 0.00618 2.11936 D26 3.13977 0.00004 0.00000 0.00434 0.00434 -3.13907 D27 -0.00466 0.00015 -0.00031 0.00898 0.00867 0.00401 D28 0.00347 -0.00010 0.00035 -0.00690 -0.00654 -0.00308 D29 -3.14096 0.00002 0.00004 -0.00226 -0.00222 3.14001 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.009225 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-1.542629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571158 0.759270 0.772241 2 6 0 -0.377365 0.207058 0.818152 3 1 0 -2.470437 0.170600 0.743947 4 1 0 -1.701019 1.824607 0.759593 5 1 0 0.494831 0.837314 0.846712 6 6 0 -0.118461 -1.290584 0.841754 7 6 0 1.386113 -1.626445 0.900228 8 1 0 -0.548006 -1.746712 -0.045065 9 1 0 -0.612684 -1.730859 1.702691 10 1 0 1.880336 -1.186169 0.039291 11 1 0 1.815658 -1.170316 1.787047 12 6 0 1.645018 -3.124086 0.923830 13 6 0 2.838810 -3.676298 0.969741 14 1 0 0.772821 -3.754342 0.895270 15 1 0 2.968671 -4.741635 0.982389 16 1 0 3.738089 -3.087628 0.998035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316125 0.000000 3 H 1.075191 2.094704 0.000000 4 H 1.073297 2.090921 1.824277 0.000000 5 H 2.068803 1.076460 3.041033 2.409169 0.000000 6 C 2.513376 1.520039 2.770634 3.495089 2.214520 7 C 3.801771 2.545255 4.257555 4.632485 2.620564 8 H 2.827503 2.142773 2.827431 3.838128 2.925742 9 H 2.825801 2.143200 2.825948 3.836045 2.924860 10 H 4.029238 2.764945 4.611571 4.733889 2.581867 11 H 4.027859 2.765008 4.610501 4.732044 2.580580 12 C 5.044523 3.898425 5.274872 5.975993 4.125720 13 C 6.257881 5.044523 6.560313 7.135415 5.087441 14 H 5.087441 4.125720 5.093799 6.104339 4.600319 15 H 7.135415 5.975993 7.332857 8.060469 6.104339 16 H 6.560313 5.274872 7.016153 7.332857 5.093799 6 7 8 9 10 6 C 0.000000 7 C 1.542714 0.000000 8 H 1.085822 2.156122 0.000000 9 H 1.085962 2.156395 1.749025 0.000000 10 H 2.156395 1.085962 2.493626 3.046102 0.000000 11 H 2.156122 1.085822 3.045615 2.493626 1.749025 12 C 2.545255 1.520039 2.765008 2.764945 2.143200 13 C 3.801771 2.513376 4.027859 4.029238 2.825801 14 H 2.620564 2.214520 2.580580 2.581867 2.924860 15 H 4.632485 3.495089 4.732044 4.733889 3.836045 16 H 4.257555 2.770634 4.610501 4.611571 2.825948 11 12 13 14 15 11 H 0.000000 12 C 2.142773 0.000000 13 C 2.827503 1.316125 0.000000 14 H 2.925742 1.076460 2.068803 0.000000 15 H 3.838128 2.090921 1.073297 2.409169 0.000000 16 H 2.827431 2.094704 1.075191 3.041033 1.824277 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204984 2.217784 -0.098750 2 6 0 -1.011191 1.665572 -0.052839 3 1 0 -3.104263 1.629114 -0.127044 4 1 0 -2.334845 3.283121 -0.111398 5 1 0 -0.138995 2.295828 -0.024279 6 6 0 -0.752287 0.167931 -0.029237 7 6 0 0.752287 -0.167931 0.029237 8 1 0 -1.181832 -0.288198 -0.916056 9 1 0 -1.246510 -0.272345 0.831700 10 1 0 1.246510 0.272345 -0.831700 11 1 0 1.181832 0.288198 0.916056 12 6 0 1.011191 -1.665572 0.052839 13 6 0 2.204984 -2.217784 0.098750 14 1 0 0.138995 -2.295828 0.024279 15 1 0 2.334845 -3.283121 0.111398 16 1 0 3.104263 -1.629114 0.127044 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1219609 1.2725184 1.2180474 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.0580688406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.685393456 A.U. after 9 cycles Convg = 0.6478D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000103649 -0.000115505 -0.000247437 2 6 -0.000030667 -0.000080247 0.000584529 3 1 0.000008380 -0.000034266 0.000049138 4 1 0.000112816 -0.000030916 0.000005523 5 1 -0.000038518 0.000096552 -0.000172141 6 6 -0.000129200 0.000005992 -0.000165685 7 6 0.000129200 -0.000005992 0.000165685 8 1 0.000004327 -0.000035205 -0.000069187 9 1 0.000058330 0.000082219 -0.000006100 10 1 -0.000058330 -0.000082219 0.000006100 11 1 -0.000004327 0.000035205 0.000069187 12 6 0.000030667 0.000080247 -0.000584529 13 6 -0.000103649 0.000115505 0.000247437 14 1 0.000038518 -0.000096552 0.000172141 15 1 -0.000112816 0.000030916 -0.000005523 16 1 -0.000008380 0.000034266 -0.000049138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584529 RMS 0.000151740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273034 RMS 0.000087628 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= -9.89D-06 DEPred=-1.54D-05 R= 6.41D-01 SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8244D-02 Trust test= 6.41D-01 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01679 Eigenvalues --- 0.02681 0.02681 0.02681 0.02764 0.03966 Eigenvalues --- 0.04130 0.04966 0.05320 0.09160 0.09346 Eigenvalues --- 0.12747 0.12986 0.14044 0.15769 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.19848 0.21962 Eigenvalues --- 0.22000 0.23915 0.28126 0.28519 0.30591 Eigenvalues --- 0.36743 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37418 0.37676 Eigenvalues --- 0.53930 0.59169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43231320D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73770 0.26230 Iteration 1 RMS(Cart)= 0.00130210 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 4.15D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R2 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 R3 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R4 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R5 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R6 2.91531 -0.00011 0.00011 -0.00040 -0.00029 2.91502 R7 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R8 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R9 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R10 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R11 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R12 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R13 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R14 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R15 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 A1 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A2 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A3 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 A4 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A5 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A6 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A7 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A8 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A9 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A10 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A11 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A12 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A13 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A14 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A15 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A16 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A17 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A18 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A19 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A20 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A21 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A22 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A23 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A24 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 D1 -3.14001 -0.00003 -0.00058 -0.00230 -0.00288 3.14030 D2 -0.00401 0.00011 0.00227 0.00222 0.00449 0.00048 D3 0.00308 -0.00007 -0.00172 -0.00187 -0.00359 -0.00051 D4 3.13907 0.00007 0.00114 0.00265 0.00378 -3.14033 D5 -3.13866 -0.00006 -0.00139 -0.00261 -0.00400 3.14052 D6 1.02766 -0.00005 -0.00114 -0.00298 -0.00413 1.02353 D7 -1.02120 -0.00010 -0.00229 -0.00200 -0.00429 -1.02549 D8 -0.00250 0.00008 0.00137 0.00176 0.00314 0.00064 D9 -2.11936 0.00009 0.00162 0.00139 0.00301 -2.11635 D10 2.11497 0.00004 0.00048 0.00237 0.00285 2.11782 D11 -1.01886 -0.00005 -0.00095 0.00056 -0.00040 -1.01926 D12 1.01958 -0.00002 0.00025 -0.00053 -0.00028 1.01930 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10315 -0.00004 -0.00120 0.00109 -0.00011 1.10304 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01958 0.00002 -0.00025 0.00053 0.00028 -1.01930 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10315 0.00004 0.00120 -0.00109 0.00011 -1.10304 D19 1.01886 0.00005 0.00095 -0.00056 0.00040 1.01926 D20 3.13866 0.00006 0.00139 0.00261 0.00400 -3.14052 D21 0.00250 -0.00008 -0.00137 -0.00176 -0.00314 -0.00064 D22 1.02120 0.00010 0.00229 0.00200 0.00429 1.02549 D23 -2.11497 -0.00004 -0.00048 -0.00237 -0.00285 -2.11782 D24 -1.02766 0.00005 0.00114 0.00298 0.00413 -1.02353 D25 2.11936 -0.00009 -0.00162 -0.00139 -0.00301 2.11635 D26 -3.13907 -0.00007 -0.00114 -0.00265 -0.00378 3.14033 D27 0.00401 -0.00011 -0.00227 -0.00222 -0.00449 -0.00048 D28 -0.00308 0.00007 0.00172 0.00187 0.00359 0.00051 D29 3.14001 0.00003 0.00058 0.00230 0.00288 -3.14030 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-3.164317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570850 0.758835 0.772152 2 6 0 -0.377250 0.206619 0.820996 3 1 0 -2.470245 0.170399 0.743658 4 1 0 -1.700089 1.824208 0.757827 5 1 0 0.494591 0.837458 0.846902 6 6 0 -0.118448 -1.290766 0.842389 7 6 0 1.386100 -1.626262 0.899593 8 1 0 -0.548486 -1.746025 -0.044680 9 1 0 -0.612016 -1.731971 1.703127 10 1 0 1.879668 -1.185058 0.038855 11 1 0 1.816138 -1.171003 1.786662 12 6 0 1.644902 -3.123647 0.920986 13 6 0 2.838502 -3.675863 0.969830 14 1 0 0.773061 -3.754486 0.895080 15 1 0 2.967741 -4.741236 0.984155 16 1 0 3.737897 -3.087427 0.998324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316058 0.000000 3 H 1.075165 2.094736 0.000000 4 H 1.073278 2.090570 1.824397 0.000000 5 H 2.068288 1.076446 3.040703 2.407951 0.000000 6 C 2.513020 1.519737 2.770505 3.494539 2.214763 7 C 3.801116 2.544609 4.257194 4.631457 2.620588 8 H 2.826087 2.142787 2.826184 3.836244 2.925288 9 H 2.826692 2.142755 2.827120 3.837173 2.925690 10 H 4.027718 2.764451 4.610396 4.731517 2.581075 11 H 4.028051 2.764291 4.610889 4.732192 2.581386 12 C 5.043499 3.897406 5.274146 5.974684 4.125416 13 C 6.256837 5.043499 6.559548 7.134040 5.087150 14 H 5.087150 4.125416 5.093789 6.103862 4.600632 15 H 7.134040 5.974684 7.331690 8.058840 6.103862 16 H 6.559548 5.274146 7.015647 7.331690 5.093789 6 7 8 9 10 6 C 0.000000 7 C 1.542561 0.000000 8 H 1.085857 2.156065 0.000000 9 H 1.085882 2.156225 1.749018 0.000000 10 H 2.156225 1.085882 2.493510 3.045883 0.000000 11 H 2.156065 1.085857 3.045639 2.493510 1.749018 12 C 2.544609 1.519737 2.764291 2.764451 2.142755 13 C 3.801116 2.513020 4.028051 4.027718 2.826692 14 H 2.620588 2.214763 2.581386 2.581075 2.925690 15 H 4.631457 3.494539 4.732192 4.731517 3.837173 16 H 4.257194 2.770505 4.610889 4.610396 2.827120 11 12 13 14 15 11 H 0.000000 12 C 2.142787 0.000000 13 C 2.826087 1.316058 0.000000 14 H 2.925288 1.076446 2.068288 0.000000 15 H 3.836244 2.090570 1.073278 2.407951 0.000000 16 H 2.826184 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204676 2.217349 -0.098839 2 6 0 -1.011076 1.665133 -0.049995 3 1 0 -3.104071 1.628913 -0.127333 4 1 0 -2.333915 3.282722 -0.113164 5 1 0 -0.139235 2.295972 -0.024089 6 6 0 -0.752274 0.167748 -0.028602 7 6 0 0.752274 -0.167748 0.028602 8 1 0 -1.182312 -0.287511 -0.915671 9 1 0 -1.245842 -0.273457 0.832136 10 1 0 1.245842 0.273457 -0.832136 11 1 0 1.182312 0.287511 0.915671 12 6 0 1.011076 -1.665133 0.049995 13 6 0 2.204676 -2.217349 0.098839 14 1 0 0.139235 -2.295972 0.024089 15 1 0 2.333915 -3.282722 0.113164 16 1 0 3.104071 -1.628913 0.127333 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.0832135819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.685395849 A.U. after 8 cycles Convg = 0.8422D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000040900 -0.000044096 -0.000023454 2 6 -0.000086663 0.000051716 -0.000162284 3 1 -0.000006993 -0.000034435 0.000029820 4 1 0.000052986 -0.000018165 0.000031858 5 1 0.000025289 0.000018717 0.000066265 6 6 -0.000078732 0.000015223 0.000034265 7 6 0.000078732 -0.000015223 -0.000034265 8 1 0.000009386 0.000024775 -0.000045964 9 1 0.000038778 0.000008333 0.000038322 10 1 -0.000038778 -0.000008333 -0.000038322 11 1 -0.000009386 -0.000024775 0.000045964 12 6 0.000086663 -0.000051716 0.000162284 13 6 -0.000040900 0.000044096 0.000023454 14 1 -0.000025289 -0.000018717 -0.000066265 15 1 -0.000052986 0.000018165 -0.000031858 16 1 0.000006993 0.000034435 -0.000029820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162284 RMS 0.000052364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120799 RMS 0.000034785 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= -2.39D-06 DEPred=-3.16D-06 R= 7.56D-01 SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9587D-02 Trust test= 7.56D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.02340 Eigenvalues --- 0.02681 0.02681 0.02686 0.02866 0.03968 Eigenvalues --- 0.04135 0.05175 0.05320 0.09157 0.09345 Eigenvalues --- 0.12745 0.13071 0.14056 0.14748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.20049 0.21962 Eigenvalues --- 0.22000 0.23953 0.27338 0.28519 0.30165 Eigenvalues --- 0.36709 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37372 0.37601 Eigenvalues --- 0.53930 0.59475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.21566428D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67999 0.23067 0.08934 Iteration 1 RMS(Cart)= 0.00052216 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 5.85D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R2 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 R3 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R4 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R5 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R6 2.91502 0.00001 0.00013 -0.00011 0.00002 2.91504 R7 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R8 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R9 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R10 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R11 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R12 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R13 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R14 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R15 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 A1 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A2 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A3 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 A4 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A5 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A6 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A7 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A8 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A9 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A10 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A11 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A12 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A13 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A14 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A15 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A16 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A17 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A18 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A19 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A20 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A21 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A22 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A23 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A24 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 D1 3.14030 0.00005 0.00072 0.00099 0.00171 -3.14118 D2 0.00048 0.00000 -0.00066 0.00052 -0.00014 0.00034 D3 -0.00051 0.00000 0.00056 -0.00031 0.00025 -0.00026 D4 -3.14033 -0.00005 -0.00082 -0.00077 -0.00159 3.14126 D5 3.14052 0.00003 0.00081 0.00024 0.00105 3.14157 D6 1.02353 0.00003 0.00093 0.00021 0.00114 1.02467 D7 -1.02549 0.00001 0.00059 0.00010 0.00070 -1.02479 D8 0.00064 -0.00001 -0.00054 -0.00021 -0.00074 -0.00010 D9 -2.11635 -0.00001 -0.00041 -0.00024 -0.00065 -2.11700 D10 2.11782 -0.00004 -0.00075 -0.00035 -0.00110 2.11672 D11 -1.01926 0.00000 -0.00020 -0.00005 -0.00024 -1.01950 D12 1.01930 0.00001 0.00018 -0.00002 0.00015 1.01945 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10304 -0.00002 -0.00037 -0.00002 -0.00040 1.10264 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01930 -0.00001 -0.00018 0.00002 -0.00015 -1.01945 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10304 0.00002 0.00037 0.00002 0.00040 -1.10264 D19 1.01926 0.00000 0.00020 0.00005 0.00024 1.01950 D20 -3.14052 -0.00003 -0.00081 -0.00024 -0.00105 -3.14157 D21 -0.00064 0.00001 0.00054 0.00021 0.00074 0.00010 D22 1.02549 -0.00001 -0.00059 -0.00010 -0.00070 1.02479 D23 -2.11782 0.00004 0.00075 0.00035 0.00110 -2.11672 D24 -1.02353 -0.00003 -0.00093 -0.00021 -0.00114 -1.02467 D25 2.11635 0.00001 0.00041 0.00024 0.00065 2.11700 D26 3.14033 0.00005 0.00082 0.00077 0.00159 -3.14126 D27 -0.00048 0.00000 0.00066 -0.00052 0.00014 -0.00034 D28 0.00051 0.00000 -0.00056 0.00031 -0.00025 0.00026 D29 -3.14030 -0.00005 -0.00072 -0.00099 -0.00171 3.14118 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-4.327996D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0752 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0764 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5197 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5426 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5197 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.0067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.75 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.2433 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 119.3113 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.6386 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.05 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.3903 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.5211 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.5171 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9889 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9999 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.2888 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.9999 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.9889 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.3903 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.2888 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.5171 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.5211 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.6386 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.05 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3113 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.75 -DE/DX = -0.0001 ! ! A23 A(12,13,16) 122.0067 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2433 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -180.0741 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0272 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0292 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0722 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 179.9383 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 58.6439 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -58.7561 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 0.0367 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -121.2577 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 121.3423 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.399 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.4016 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 63.1994 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4016 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -63.1994 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.399 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -179.9383 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -0.0367 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 58.7561 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -121.3423 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -58.6439 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 121.2577 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -180.0722 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.0272 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0292 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570850 0.758835 0.772152 2 6 0 -0.377250 0.206619 0.820996 3 1 0 -2.470245 0.170399 0.743658 4 1 0 -1.700089 1.824208 0.757827 5 1 0 0.494591 0.837458 0.846902 6 6 0 -0.118448 -1.290766 0.842389 7 6 0 1.386100 -1.626262 0.899593 8 1 0 -0.548486 -1.746025 -0.044680 9 1 0 -0.612016 -1.731971 1.703127 10 1 0 1.879668 -1.185058 0.038855 11 1 0 1.816138 -1.171003 1.786662 12 6 0 1.644902 -3.123647 0.920986 13 6 0 2.838502 -3.675863 0.969830 14 1 0 0.773061 -3.754486 0.895080 15 1 0 2.967741 -4.741236 0.984155 16 1 0 3.737897 -3.087427 0.998324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316058 0.000000 3 H 1.075165 2.094736 0.000000 4 H 1.073278 2.090570 1.824397 0.000000 5 H 2.068288 1.076446 3.040703 2.407951 0.000000 6 C 2.513020 1.519737 2.770505 3.494539 2.214763 7 C 3.801116 2.544609 4.257194 4.631457 2.620588 8 H 2.826087 2.142787 2.826184 3.836244 2.925288 9 H 2.826692 2.142755 2.827120 3.837173 2.925690 10 H 4.027718 2.764451 4.610396 4.731517 2.581075 11 H 4.028051 2.764291 4.610889 4.732192 2.581386 12 C 5.043499 3.897406 5.274146 5.974684 4.125416 13 C 6.256837 5.043499 6.559548 7.134040 5.087150 14 H 5.087150 4.125416 5.093789 6.103862 4.600632 15 H 7.134040 5.974684 7.331690 8.058840 6.103862 16 H 6.559548 5.274146 7.015647 7.331690 5.093789 6 7 8 9 10 6 C 0.000000 7 C 1.542561 0.000000 8 H 1.085857 2.156065 0.000000 9 H 1.085882 2.156225 1.749018 0.000000 10 H 2.156225 1.085882 2.493510 3.045883 0.000000 11 H 2.156065 1.085857 3.045639 2.493510 1.749018 12 C 2.544609 1.519737 2.764291 2.764451 2.142755 13 C 3.801116 2.513020 4.028051 4.027718 2.826692 14 H 2.620588 2.214763 2.581386 2.581075 2.925690 15 H 4.631457 3.494539 4.732192 4.731517 3.837173 16 H 4.257194 2.770505 4.610889 4.610396 2.827120 11 12 13 14 15 11 H 0.000000 12 C 2.142787 0.000000 13 C 2.826087 1.316058 0.000000 14 H 2.925288 1.076446 2.068288 0.000000 15 H 3.836244 2.090570 1.073278 2.407951 0.000000 16 H 2.826184 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204676 2.217349 -0.098839 2 6 0 -1.011076 1.665133 -0.049995 3 1 0 -3.104071 1.628913 -0.127333 4 1 0 -2.333915 3.282722 -0.113164 5 1 0 -0.139235 2.295972 -0.024089 6 6 0 -0.752274 0.167748 -0.028602 7 6 0 0.752274 -0.167748 0.028602 8 1 0 -1.182312 -0.287511 -0.915671 9 1 0 -1.245842 -0.273457 0.832136 10 1 0 1.245842 0.273457 -0.832136 11 1 0 1.182312 0.287511 0.915671 12 6 0 1.011076 -1.665133 0.049995 13 6 0 2.204676 -2.217349 0.098839 14 1 0 0.139235 -2.295972 0.024089 15 1 0 2.333915 -3.282722 0.113164 16 1 0 3.104071 -1.628913 0.127333 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17351 -11.17348 -11.16896 -11.16874 -11.15666 Alpha occ. eigenvalues -- -11.15665 -1.09757 -1.05310 -0.98057 -0.86047 Alpha occ. eigenvalues -- -0.77087 -0.74880 -0.64442 -0.62788 -0.61651 Alpha occ. eigenvalues -- -0.60506 -0.56237 -0.51654 -0.48922 -0.48622 Alpha occ. eigenvalues -- -0.46572 -0.36149 -0.36063 Alpha virt. eigenvalues -- 0.17035 0.19814 0.27903 0.29486 0.30674 Alpha virt. eigenvalues -- 0.31560 0.32227 0.33853 0.36171 0.36525 Alpha virt. eigenvalues -- 0.40249 0.41888 0.46771 0.47081 0.51368 Alpha virt. eigenvalues -- 0.59320 0.59963 0.87693 0.88191 0.94264 Alpha virt. eigenvalues -- 0.96098 0.99219 1.01395 1.03227 1.06551 Alpha virt. eigenvalues -- 1.07004 1.09570 1.11757 1.12247 1.15405 Alpha virt. eigenvalues -- 1.19698 1.22042 1.29018 1.32686 1.33983 Alpha virt. eigenvalues -- 1.36147 1.39296 1.40188 1.41263 1.42022 Alpha virt. eigenvalues -- 1.43539 1.48214 1.59481 1.62632 1.64577 Alpha virt. eigenvalues -- 1.73121 1.75546 2.02174 2.06295 2.16479 Alpha virt. eigenvalues -- 2.64460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200742 0.549340 0.400626 0.396837 -0.042189 -0.081760 2 C 0.549340 5.264301 -0.055615 -0.050322 0.401263 0.266737 3 H 0.400626 -0.055615 0.469968 -0.021773 0.002301 -0.001211 4 H 0.396837 -0.050322 -0.021773 0.464513 -0.002251 0.002465 5 H -0.042189 0.401263 0.002301 -0.002251 0.455372 -0.039625 6 C -0.081760 0.266737 -0.001211 0.002465 -0.039625 5.443521 7 C 0.002761 -0.067723 0.000003 -0.000062 -0.003002 0.248136 8 H -0.001525 -0.046608 0.000767 -0.000021 0.001870 0.386306 9 H -0.001512 -0.046614 0.000766 -0.000021 0.001869 0.386280 10 H 0.000061 -0.000260 0.000002 0.000000 0.001267 -0.045192 11 H 0.000061 -0.000253 0.000002 0.000000 0.001265 -0.045226 12 C -0.000054 0.003851 0.000001 0.000000 0.000069 -0.067723 13 C 0.000000 -0.000054 0.000000 0.000000 -0.000001 0.002761 14 H -0.000001 0.000069 0.000000 0.000000 0.000004 -0.003002 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000062 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000003 7 8 9 10 11 12 1 C 0.002761 -0.001525 -0.001512 0.000061 0.000061 -0.000054 2 C -0.067723 -0.046608 -0.046614 -0.000260 -0.000253 0.003851 3 H 0.000003 0.000767 0.000766 0.000002 0.000002 0.000001 4 H -0.000062 -0.000021 -0.000021 0.000000 0.000000 0.000000 5 H -0.003002 0.001870 0.001869 0.001267 0.001265 0.000069 6 C 0.248136 0.386306 0.386280 -0.045192 -0.045226 -0.067723 7 C 5.443521 -0.045226 -0.045192 0.386280 0.386306 0.266737 8 H -0.045226 0.498415 -0.024853 -0.002035 0.003168 -0.000253 9 H -0.045192 -0.024853 0.498426 0.003166 -0.002035 -0.000260 10 H 0.386280 -0.002035 0.003166 0.498426 -0.024853 -0.046614 11 H 0.386306 0.003168 -0.002035 -0.024853 0.498415 -0.046608 12 C 0.266737 -0.000253 -0.000260 -0.046614 -0.046608 5.264301 13 C -0.081760 0.000061 0.000061 -0.001512 -0.001525 0.549340 14 H -0.039625 0.001265 0.001267 0.001869 0.001870 0.401263 15 H 0.002465 0.000000 0.000000 -0.000021 -0.000021 -0.050322 16 H -0.001211 0.000002 0.000002 0.000766 0.000767 -0.055615 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000054 0.000069 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000004 0.000000 0.000000 6 C 0.002761 -0.003002 -0.000062 0.000003 7 C -0.081760 -0.039625 0.002465 -0.001211 8 H 0.000061 0.001265 0.000000 0.000002 9 H 0.000061 0.001267 0.000000 0.000002 10 H -0.001512 0.001869 -0.000021 0.000766 11 H -0.001525 0.001870 -0.000021 0.000767 12 C 0.549340 0.401263 -0.050322 -0.055615 13 C 5.200742 -0.042189 0.396837 0.400626 14 H -0.042189 0.455372 -0.002251 0.002301 15 H 0.396837 -0.002251 0.464513 -0.021773 16 H 0.400626 0.002301 -0.021773 0.469968 Mulliken atomic charges: 1 1 C -0.423387 2 C -0.218113 3 H 0.204164 4 H 0.210636 5 H 0.221788 6 C -0.452406 7 C -0.452406 8 H 0.228668 9 H 0.228650 10 H 0.228650 11 H 0.228668 12 C -0.218113 13 C -0.423387 14 H 0.221788 15 H 0.210636 16 H 0.204164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008586 2 C 0.003675 6 C 0.004911 7 C 0.004911 12 C 0.003675 13 C -0.008586 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 969.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1931 YY= -37.7066 ZZ= -42.3433 XY= 1.0546 XZ= 0.1867 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8879 YY= 1.3744 ZZ= -3.2623 XY= 1.0546 XZ= 0.1867 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -564.8961 YYYY= -634.8691 ZZZZ= -57.7609 XXXY= 250.9495 XXXZ= -9.3040 YYYX= 245.0085 YYYZ= 10.5592 ZZZX= -13.8138 ZZZY= 14.4382 XXYY= -202.7458 XXZZ= -121.6496 YYZZ= -142.5640 XXYZ= 2.1725 YYXZ= -2.4473 ZZXY= 104.0335 N-N= 2.110832135819D+02 E-N=-9.603135380820D+02 KE= 2.312672030247D+02 Symmetry AG KE= 1.172004152076D+02 Symmetry AU KE= 1.140667878171D+02 1|1|UNPC-CHWS-119|FOpt|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||15hexadiene optimization||0,1|C,-1.5708498542 ,0.7588349969,0.7721518427|C,-0.3772503658,0.2066192025,0.8209959616|H ,-2.4702446268,0.1703988348,0.7436577684|H,-1.7000886046,1.8242075818, 0.7578271512|H,0.4945907196,0.8374577654,0.8469015453|C,-0.1184476861, -1.2907661034,0.8423889989|C,1.3860998196,-1.6262619497,0.8995930124|H ,-0.5484860145,-1.7460252111,-0.04468042|H,-0.6120156538,-1.7319705518 ,1.7031270533|H,1.8796677873,-1.1850575012,0.038854958|H,1.8161381479, -1.171002842,1.7866624314|C,1.6449024993,-3.1236472556,0.9209860497|C, 2.8385019877,-3.6758630499,0.9698301686|H,0.7730614139,-3.7544858185,0 .895080466|H,2.9677407381,-4.7412356348,0.9841548601|H,3.7378967603,-3 .0874268879,0.9983242429||Version=EM64W-G09RevC.01|State=1-AG|HF=-231. 6853958|RMSD=8.422e-009|RMSF=5.236e-005|Dipole=0.,0.,0.|Quadrupole=1.4 036007,1.0218482,-2.4254489,0.7840469,0.1388056,-0.0068617|PG=CI [X(C6 H10)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:05:09 2013.