Entering Link 1 = C:\G09W\l1.exe PID= 4644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %mem=500MB %chk=F:\Computational Lab\Mod 3\15hexadiene_react_anti_4.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; -------------------------- 1,5-hexadiene React_Anti_4 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59504 3.02581 -0.45398 H 0.31334 3.57862 -0.5729 C -1.79046 3.64611 -0.6049 H -1.82591 4.68869 -0.84298 H -2.69884 3.0933 -0.48598 C -0.54401 1.52528 -0.11133 H -1.40922 1.2602 0.45967 H 0.33707 1.31964 0.4599 C -0.51583 0.70224 -1.41264 H -1.39691 0.90788 -1.98387 H 0.34938 0.96733 -1.98365 C -0.46479 -0.79829 -1.06999 H -0.43993 -1.52563 -1.85437 C -0.45137 -1.19754 0.22499 H -0.47623 -0.4702 1.00937 H -0.41591 -2.24012 0.46307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -0.595044 3.025808 -0.453981 2 1 0 0.313338 3.578620 -0.572899 3 6 0 -1.790457 3.646113 -0.604900 4 1 0 -1.825915 4.688687 -0.842979 5 1 0 -2.698839 3.093301 -0.485982 6 6 0 -0.544011 1.525279 -0.111330 7 1 0 -1.409220 1.260196 0.459674 8 1 0 0.337072 1.319639 0.459901 9 6 0 -0.515826 0.702241 -1.412642 10 1 0 -1.396910 0.907882 -1.983873 11 1 0 0.349382 0.967325 -1.983646 12 6 0 -0.464794 -0.798287 -1.069991 13 1 0 -0.439933 -1.525631 -1.854372 14 6 0 -0.451371 -1.197540 0.224993 15 1 0 -0.476229 -0.470196 1.009373 16 1 0 -0.415914 -2.240115 0.463069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 3.067328 2.640315 3.691219 2.432624 8 H 2.148263 2.483995 3.327561 4.210285 3.641061 9 C 2.514809 3.109057 3.308098 4.234690 3.367701 10 H 2.732978 3.471114 3.091012 3.972427 2.952077 11 H 2.732978 2.968226 3.695370 4.458876 4.006797 12 C 3.875582 4.473243 4.661157 5.657833 4.525095 13 H 4.764530 5.316292 5.489265 6.446830 5.320684 14 C 4.279990 4.902358 5.093413 6.138209 4.895704 15 H 3.791776 4.418134 4.612708 5.645081 4.458093 16 H 5.348178 5.955058 6.138209 7.190422 5.878586 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.515264 3.749020 3.749020 2.272510 2.618121 14 C 2.745076 2.648210 2.648210 2.509019 3.194673 15 H 2.289649 2.041298 2.041295 2.691159 3.421444 16 H 3.811107 3.638522 3.638523 3.490808 4.106064 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.618121 1.070000 0.000000 14 C 3.194673 1.355200 2.105120 0.000000 15 H 3.421442 2.105120 3.052261 1.070000 0.000000 16 H 4.106065 2.105120 2.425200 1.070000 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 -1.808264 -0.149607 0.499800 2 1 0 -2.179593 -0.024380 1.495457 3 6 0 -2.650151 -0.038503 -0.556349 4 1 0 -3.686192 0.174448 -0.394575 5 1 0 -2.278822 -0.163730 -1.552006 6 6 0 -0.317139 -0.456093 0.266967 7 1 0 -0.207649 -1.038962 -0.623637 8 1 0 0.068956 -1.003603 1.101270 9 6 0 0.460715 0.864324 0.115163 10 1 0 0.074620 1.411834 -0.719141 11 1 0 0.351225 1.447193 1.005767 12 6 0 1.951840 0.557838 -0.117670 13 1 0 2.649081 1.359281 -0.245908 14 6 0 2.380946 -0.726931 -0.160144 15 1 0 1.683706 -1.528374 -0.031904 16 1 0 3.416988 -0.939879 -0.321919 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1979722 1.6680648 1.5802177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1326271325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.677849183 A.U. after 12 cycles Convg = 0.4194D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17756 -11.17741 -11.16658 -11.16459 -11.16000 Alpha occ. eigenvalues -- -11.15804 -1.09887 -1.03937 -0.96126 -0.87614 Alpha occ. eigenvalues -- -0.76709 -0.73765 -0.66481 -0.64032 -0.60022 Alpha occ. eigenvalues -- -0.58431 -0.55866 -0.50575 -0.49876 -0.49719 Alpha occ. eigenvalues -- -0.46498 -0.35521 -0.35050 Alpha virt. eigenvalues -- 0.17814 0.18715 0.28209 0.29953 0.30479 Alpha virt. eigenvalues -- 0.31871 0.33790 0.35975 0.36905 0.37848 Alpha virt. eigenvalues -- 0.39008 0.40458 0.41825 0.50523 0.52296 Alpha virt. eigenvalues -- 0.56760 0.59438 0.87080 0.92463 0.93700 Alpha virt. eigenvalues -- 0.96490 0.98332 0.99774 1.04401 1.06614 Alpha virt. eigenvalues -- 1.07717 1.08504 1.09786 1.11615 1.14259 Alpha virt. eigenvalues -- 1.16049 1.20244 1.31052 1.32943 1.34277 Alpha virt. eigenvalues -- 1.35966 1.38307 1.39451 1.40206 1.42716 Alpha virt. eigenvalues -- 1.45353 1.54738 1.62514 1.64388 1.70019 Alpha virt. eigenvalues -- 1.75187 1.79146 1.99786 2.08564 2.23164 Alpha virt. eigenvalues -- 2.64218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277311 0.399725 0.528551 -0.050333 -0.054192 0.289431 2 H 0.399725 0.445069 -0.039518 -0.001320 0.001980 -0.031276 3 C 0.528551 -0.039518 5.225249 0.393870 0.400368 -0.092481 4 H -0.050333 -0.001320 0.393870 0.463456 -0.018923 0.002563 5 H -0.054192 0.001980 0.400368 -0.018923 0.463032 -0.001984 6 C 0.289431 -0.031276 -0.092481 0.002563 -0.001984 5.472494 7 H -0.042647 0.001559 -0.000089 0.000047 0.001482 0.393013 8 H -0.040952 -0.001219 0.002613 -0.000052 0.000063 0.386841 9 C -0.089418 0.000991 -0.000177 -0.000050 0.000295 0.243117 10 H -0.000845 0.000094 0.002335 -0.000013 0.000382 -0.043456 11 H -0.000072 0.000306 0.000389 -0.000002 0.000001 -0.044128 12 C 0.004813 -0.000035 -0.000004 0.000001 -0.000014 -0.076374 13 H -0.000031 0.000000 -0.000001 0.000000 0.000000 0.002056 14 C 0.000302 -0.000001 -0.000007 0.000000 -0.000002 -0.020482 15 H 0.000356 -0.000002 -0.000019 0.000000 0.000000 -0.002894 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000225 7 8 9 10 11 12 1 C -0.042647 -0.040952 -0.089418 -0.000845 -0.000072 0.004813 2 H 0.001559 -0.001219 0.000991 0.000094 0.000306 -0.000035 3 C -0.000089 0.002613 -0.000177 0.002335 0.000389 -0.000004 4 H 0.000047 -0.000052 -0.000050 -0.000013 -0.000002 0.000001 5 H 0.001482 0.000063 0.000295 0.000382 0.000001 -0.000014 6 C 0.393013 0.386841 0.243117 -0.043456 -0.044128 -0.076374 7 H 0.483586 -0.025321 -0.045400 -0.002041 0.003175 0.000390 8 H -0.025321 0.496990 -0.046220 0.003279 -0.002059 0.000584 9 C -0.045400 -0.046220 5.448341 0.382736 0.383968 0.268177 10 H -0.002041 0.003279 0.382736 0.492858 -0.024250 -0.044584 11 H 0.003175 -0.002059 0.383968 -0.024250 0.500620 -0.045494 12 C 0.000390 0.000584 0.268177 -0.044584 -0.045494 5.278937 13 H -0.000009 -0.000019 -0.031051 -0.000555 -0.000532 0.401399 14 C -0.001117 -0.001679 -0.078944 0.001224 0.001299 0.534667 15 H -0.000660 -0.000907 -0.003681 0.000100 0.000104 -0.052061 16 H 0.000003 0.000007 0.002625 -0.000050 -0.000051 -0.049077 13 14 15 16 1 C -0.000031 0.000302 0.000356 -0.000002 2 H 0.000000 -0.000001 -0.000002 0.000000 3 C -0.000001 -0.000007 -0.000019 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.002056 -0.020482 -0.002894 0.000225 7 H -0.000009 -0.001117 -0.000660 0.000003 8 H -0.000019 -0.001679 -0.000907 0.000007 9 C -0.031051 -0.078944 -0.003681 0.002625 10 H -0.000555 0.001224 0.000100 -0.000050 11 H -0.000532 0.001299 0.000104 -0.000051 12 C 0.401399 0.534667 -0.052061 -0.049077 13 H 0.445786 -0.040287 0.001797 -0.001510 14 C -0.040287 5.246826 0.402170 0.394591 15 H 0.001797 0.402170 0.458788 -0.019024 16 H -0.001510 0.394591 -0.019024 0.459719 Mulliken atomic charges: 1 1 C -0.221996 2 H 0.223647 3 C -0.421080 4 H 0.210755 5 H 0.207511 6 C -0.476665 7 H 0.234029 8 H 0.228051 9 C -0.435310 10 H 0.232786 11 H 0.226726 12 C -0.221326 13 H 0.222956 14 C -0.438561 15 H 0.215932 16 H 0.212543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001651 3 C -0.002813 6 C -0.014585 9 C 0.024202 12 C 0.001630 14 C -0.010086 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 801.7268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0265 Y= 0.2382 Z= 0.1670 Tot= 0.2921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6630 YY= -39.3062 ZZ= -39.0150 XY= -0.1870 XZ= -0.6712 YZ= 0.0813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3317 YY= -0.3115 ZZ= -0.0202 XY= -0.1870 XZ= -0.6712 YZ= 0.0813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6685 YYY= 0.6856 ZZZ= 1.4895 XYY= 7.4519 XXY= 3.9988 XXZ= -1.4996 XZZ= -7.1714 YZZ= 0.4368 YYZ= 0.0416 XYZ= -0.4954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -813.9544 YYYY= -145.3892 ZZZZ= -90.9370 XXXY= -10.3358 XXXZ= -11.3368 YYYX= 0.3662 YYYZ= -0.1562 ZZZX= 0.8287 ZZZY= 0.4596 XXYY= -175.1457 XXZZ= -166.5291 YYZZ= -39.9993 XXYZ= 0.5340 YYXZ= -1.0691 ZZXY= 1.0141 N-N= 2.171326271325D+02 E-N=-9.723581829319D+02 KE= 2.311477828153D+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 -0.053629710 0.005888483 0.003233356 2 1 0.004135320 -0.001648140 -0.000676359 3 6 0.051194621 -0.018242051 0.004457038 4 1 -0.005469557 0.001600628 -0.001411904 5 1 -0.004483871 0.002840124 0.000408805 6 6 0.005104082 0.032364084 -0.021964920 7 1 -0.006244742 0.000540044 0.004570634 8 1 0.006588398 -0.001293146 0.005315090 9 6 0.001937535 -0.025578755 0.017961601 10 1 -0.006739987 0.003584085 -0.007021664 11 1 0.007056075 0.003266719 -0.008344298 12 6 0.000417307 0.002995632 0.049771320 13 1 -0.000056215 0.000506655 -0.004242156 14 6 -0.000195195 0.004939160 -0.050773677 15 1 0.000457078 -0.010818086 0.003992216 16 1 -0.000071138 -0.000945436 0.004724918 ------------------------------------------------------------------- Cartesian Forces: Max 0.053629710 RMS 0.017168914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043080382 RMS 0.011995946 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 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 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=-3.24640687D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.20200656 RMS(Int)= 0.01208324 Iteration 2 RMS(Cart)= 0.01919893 RMS(Int)= 0.00044610 Iteration 3 RMS(Cart)= 0.00026882 RMS(Int)= 0.00043449 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00273 0.00000 0.00608 0.00608 2.02809 R2 2.56096 -0.04308 0.00000 -0.06784 -0.06784 2.49312 R3 2.91018 -0.01038 0.00000 -0.02942 -0.02942 2.88076 R4 2.02201 0.00206 0.00000 0.00457 0.00457 2.02658 R5 2.02201 0.00238 0.00000 0.00530 0.00530 2.02731 R6 2.02201 0.00735 0.00000 0.01636 0.01636 2.03837 R7 2.02201 0.00851 0.00000 0.01893 0.01893 2.04094 R8 2.91018 0.00671 0.00000 0.01901 0.01901 2.92919 R9 2.02201 0.00999 0.00000 0.02222 0.02222 2.04422 R10 2.02201 0.01097 0.00000 0.02440 0.02440 2.04640 R11 2.91018 0.00403 0.00000 0.01142 0.01142 2.92159 R12 2.02201 0.00276 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.03818 0.00000 -0.06011 -0.06011 2.50084 R14 2.02201 -0.00444 0.00000 -0.00987 -0.00987 2.01214 R15 2.02201 0.00197 0.00000 0.00438 0.00438 2.02639 A1 2.09440 -0.00305 0.00000 -0.00703 -0.00706 2.08734 A2 2.09440 -0.00996 0.00000 -0.03935 -0.03938 2.05501 A3 2.09440 0.01301 0.00000 0.04638 0.04635 2.14075 A4 2.09440 0.00417 0.00000 0.01950 0.01950 2.11390 A5 2.09440 0.00261 0.00000 0.01219 0.01219 2.10658 A6 2.09440 -0.00677 0.00000 -0.03169 -0.03169 2.06271 A7 1.91063 -0.00294 0.00000 -0.01571 -0.01582 1.89482 A8 1.91063 -0.00098 0.00000 -0.00462 -0.00466 1.90598 A9 1.91063 0.00364 0.00000 0.01391 0.01391 1.92455 A10 1.91063 0.00023 0.00000 -0.00246 -0.00254 1.90809 A11 1.91063 0.00120 0.00000 0.01125 0.01131 1.92194 A12 1.91063 -0.00114 0.00000 -0.00237 -0.00235 1.90828 A13 1.91063 -0.01155 0.00000 -0.03722 -0.03825 1.87239 A14 1.91063 -0.01009 0.00000 -0.02795 -0.02905 1.88159 A15 1.91063 0.04184 0.00000 0.16223 0.16151 2.07214 A16 1.91063 0.00381 0.00000 -0.02898 -0.03142 1.87921 A17 1.91063 -0.01152 0.00000 -0.03174 -0.03252 1.87812 A18 1.91063 -0.01249 0.00000 -0.03634 -0.03773 1.87290 A19 2.09440 -0.02476 0.00000 -0.09196 -0.09196 2.00244 A20 2.09440 0.04293 0.00000 0.15310 0.15310 2.24750 A21 2.09440 -0.01817 0.00000 -0.06114 -0.06114 2.03325 A22 2.09440 0.01140 0.00000 0.05331 0.05331 2.14770 A23 2.09440 -0.00125 0.00000 -0.00586 -0.00586 2.08853 A24 2.09440 -0.01014 0.00000 -0.04745 -0.04745 2.04695 D1 0.00000 0.00050 0.00000 0.00573 0.00565 0.00566 D2 -3.14159 0.00057 0.00000 0.00688 0.00680 -3.13479 D3 -3.14159 0.00122 0.00000 0.02029 0.02037 -3.12122 D4 0.00000 0.00129 0.00000 0.02144 0.02152 0.02152 D5 2.61799 -0.00037 0.00000 0.01373 0.01376 2.63175 D6 0.52360 0.00176 0.00000 0.02919 0.02909 0.55269 D7 -1.57080 0.00153 0.00000 0.02641 0.02632 -1.54448 D8 -0.52360 -0.00109 0.00000 -0.00083 -0.00070 -0.52430 D9 -2.61799 0.00104 0.00000 0.01463 0.01464 -2.60336 D10 1.57080 0.00081 0.00000 0.01184 0.01186 1.58266 D11 -1.04720 0.00462 0.00000 0.03823 0.03783 -1.00937 D12 1.04720 -0.00397 0.00000 -0.03717 -0.03705 1.01014 D13 3.14159 0.00018 0.00000 0.00056 0.00076 -3.14083 D14 1.04720 0.00398 0.00000 0.03440 0.03406 1.08126 D15 3.14159 -0.00461 0.00000 -0.04100 -0.04082 3.10077 D16 -1.04720 -0.00046 0.00000 -0.00327 -0.00301 -1.05020 D17 3.14159 0.00429 0.00000 0.03682 0.03644 -3.10515 D18 -1.04720 -0.00430 0.00000 -0.03858 -0.03844 -1.08564 D19 1.04720 -0.00015 0.00000 -0.00085 -0.00062 1.04657 D20 3.14159 -0.00045 0.00000 -0.00408 -0.00389 3.13770 D21 0.00000 -0.00038 0.00000 -0.00266 -0.00247 -0.00247 D22 1.04720 -0.00488 0.00000 -0.03840 -0.03808 1.00912 D23 -2.09440 -0.00481 0.00000 -0.03698 -0.03666 -2.13106 D24 -1.04720 0.00517 0.00000 0.03878 0.03828 -1.00892 D25 2.09440 0.00524 0.00000 0.04021 0.03969 2.13409 D26 0.00000 -0.00011 0.00000 -0.00190 -0.00191 -0.00191 D27 3.14159 -0.00013 0.00000 -0.00208 -0.00208 3.13951 D28 3.14159 -0.00004 0.00000 -0.00048 -0.00047 3.14112 D29 0.00000 -0.00005 0.00000 -0.00065 -0.00065 -0.00065 Item Value Threshold Converged? Maximum Force 0.043080 0.000450 NO RMS Force 0.011996 0.000300 NO Maximum Displacement 0.922040 0.001800 NO RMS Displacement 0.210286 0.001200 NO Predicted change in Energy=-1.780288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638832 3.112062 -0.517380 2 1 0 0.283865 3.623916 -0.713421 3 6 0 -1.784490 3.737099 -0.710655 4 1 0 -1.810923 4.748585 -1.066014 5 1 0 -2.717069 3.244448 -0.514426 6 6 0 -0.560813 1.666956 -0.038343 7 1 0 -1.421112 1.463066 0.579570 8 1 0 0.338085 1.534245 0.545446 9 6 0 -0.533382 0.700397 -1.249830 10 1 0 -1.427331 0.886652 -1.829795 11 1 0 0.318194 0.964076 -1.864634 12 6 0 -0.456158 -0.820848 -0.985077 13 1 0 -0.444531 -1.430317 -1.868415 14 6 0 -0.404791 -1.458904 0.173200 15 1 0 -0.409899 -0.958119 1.112847 16 1 0 -0.355485 -2.529995 0.187345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073218 0.000000 3 C 1.319303 2.071451 0.000000 4 H 2.086386 2.403610 1.072419 0.000000 5 H 2.082451 3.031369 1.072807 1.840592 0.000000 6 C 1.524432 2.235823 2.496974 3.480707 2.713774 7 H 2.129424 3.041060 2.639688 3.695205 2.459604 8 H 2.138567 2.440166 3.306914 4.188916 3.658153 9 C 2.522643 3.082627 3.328294 4.248968 3.432419 10 H 2.701224 3.415714 3.083032 3.955380 2.992126 11 H 2.710135 2.898485 3.666416 4.415138 4.029389 12 C 3.964831 4.514129 4.755487 5.732410 4.675453 13 H 4.743021 5.235441 5.462425 6.378848 5.371325 14 C 4.628758 5.205325 5.448231 6.484272 5.285922 15 H 4.390492 4.981126 5.221086 6.267119 5.062866 16 H 5.692954 6.252262 6.490373 7.527745 6.278037 6 7 8 9 10 6 C 0.000000 7 H 1.078657 0.000000 8 H 1.080018 1.760966 0.000000 9 C 1.550061 2.171734 2.162816 0.000000 10 H 2.137528 2.477363 3.029495 1.081756 0.000000 11 H 2.145235 3.041103 2.476686 1.082910 1.747589 12 C 2.663912 2.931811 2.918867 1.546041 2.138289 13 H 3.599414 3.913822 3.902286 2.220469 2.517088 14 C 3.136893 3.120249 3.106344 2.589234 3.249494 15 H 2.870372 2.677512 2.663326 2.889320 3.619046 16 H 4.208028 4.151378 4.138517 3.540135 4.109889 11 12 13 14 15 11 H 0.000000 12 C 2.135227 0.000000 13 H 2.512943 1.073253 0.000000 14 C 3.247508 1.323390 2.042202 0.000000 15 H 3.618059 2.102920 3.018625 1.064777 0.000000 16 H 4.107675 2.075065 2.333103 1.072319 1.824914 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 -1.898744 -0.161758 0.454365 2 1 0 -2.238635 -0.042288 1.465305 3 6 0 -2.736268 0.046379 -0.543528 4 1 0 -3.752131 0.338620 -0.362694 5 1 0 -2.417052 -0.074009 -1.560643 6 6 0 -0.441367 -0.552623 0.237180 7 1 0 -0.369706 -1.114897 -0.680542 8 1 0 -0.112382 -1.169113 1.060678 9 6 0 0.448156 0.714273 0.157115 10 1 0 0.067773 1.323365 -0.651903 11 1 0 0.316377 1.270122 1.077093 12 6 0 1.968797 0.541829 -0.062334 13 1 0 2.522345 1.460006 -0.111406 14 6 0 2.665258 -0.575393 -0.196932 15 1 0 2.222506 -1.543217 -0.164740 16 1 0 3.725912 -0.524836 -0.346352 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4345119 1.5041113 1.4481814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9936759954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687265479 A.U. after 13 cycles Convg = 0.1827D-08 -V/T = 2.0021 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 -0.007328417 -0.003705026 0.000965464 2 1 0.002508033 -0.001544191 -0.000837635 3 6 0.008275338 -0.001909092 0.000831034 4 1 -0.003013846 0.000331489 -0.000140180 5 1 -0.002807997 0.002247585 -0.000339845 6 6 0.002964168 0.000526978 -0.004271556 7 1 -0.001342751 -0.003292257 0.002936875 8 1 0.000863314 -0.002035807 0.003838903 9 6 0.000939722 -0.012803403 0.003061864 10 1 -0.000695155 0.000216260 -0.003832189 11 1 0.000499868 0.000518556 -0.003929400 12 6 -0.000079020 0.008952866 0.011861993 13 1 -0.000255181 0.003014233 -0.005491535 14 6 -0.000606269 0.007528490 -0.013397779 15 1 -0.000021755 0.002744129 0.005949723 16 1 0.000099949 -0.000790808 0.002794262 ------------------------------------------------------------------- Cartesian Forces: Max 0.013397779 RMS 0.004551742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020853998 RMS 0.004621725 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= -9.42D-03 DEPred=-1.78D-02 R= 5.29D-01 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8310D-01 Trust test= 5.29D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01236 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03379 Eigenvalues --- 0.04265 0.05311 0.05399 0.08851 0.10119 Eigenvalues --- 0.12477 0.13365 0.15201 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16122 0.21263 0.21994 Eigenvalues --- 0.22030 0.26108 0.28360 0.28519 0.36045 Eigenvalues --- 0.36535 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40589 Eigenvalues --- 0.51997 0.54754 RFO step: Lambda=-3.27480072D-03 EMin= 2.36661982D-03 Quartic linear search produced a step of -0.22033. Iteration 1 RMS(Cart)= 0.07393472 RMS(Int)= 0.00119070 Iteration 2 RMS(Cart)= 0.00213117 RMS(Int)= 0.00009357 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00009357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00157 -0.00134 0.00519 0.00385 2.03194 R2 2.49312 -0.00186 0.01495 -0.02527 -0.01033 2.48279 R3 2.88076 -0.00437 0.00648 -0.02067 -0.01418 2.86657 R4 2.02658 0.00043 -0.00101 0.00235 0.00134 2.02792 R5 2.02731 0.00135 -0.00117 0.00447 0.00331 2.03062 R6 2.03837 0.00338 -0.00360 0.01219 0.00858 2.04695 R7 2.04094 0.00304 -0.00417 0.01231 0.00814 2.04908 R8 2.92919 -0.00352 -0.00419 -0.00377 -0.00796 2.92123 R9 2.04422 0.00267 -0.00489 0.01257 0.00768 2.05190 R10 2.04640 0.00275 -0.00538 0.01344 0.00806 2.05447 R11 2.92159 -0.02085 -0.00252 -0.05284 -0.05536 2.86624 R12 2.02816 0.00281 -0.00135 0.00777 0.00641 2.03457 R13 2.50084 -0.00867 0.01324 -0.03246 -0.01921 2.48163 R14 2.01214 0.00654 0.00217 0.01043 0.01260 2.02474 R15 2.02639 0.00083 -0.00097 0.00311 0.00215 2.02854 A1 2.08734 -0.00004 0.00156 0.00041 0.00197 2.08931 A2 2.05501 -0.00476 0.00868 -0.03020 -0.02152 2.03349 A3 2.14075 0.00480 -0.01021 0.02981 0.01960 2.16035 A4 2.11390 0.00180 -0.00430 0.01348 0.00918 2.12307 A5 2.10658 0.00248 -0.00269 0.01485 0.01216 2.11874 A6 2.06271 -0.00428 0.00698 -0.02833 -0.02135 2.04135 A7 1.89482 0.00233 0.00348 0.01527 0.01878 1.91359 A8 1.90598 0.00136 0.00103 0.00866 0.00969 1.91567 A9 1.92455 -0.00199 -0.00307 0.00070 -0.00236 1.92219 A10 1.90809 -0.00168 0.00056 -0.01830 -0.01784 1.89025 A11 1.92194 -0.00026 -0.00249 -0.00185 -0.00441 1.91754 A12 1.90828 0.00026 0.00052 -0.00449 -0.00400 1.90429 A13 1.87239 0.00644 0.00843 0.01378 0.02219 1.89458 A14 1.88159 0.00630 0.00640 0.01372 0.02004 1.90163 A15 2.07214 -0.01852 -0.03558 -0.02440 -0.05980 2.01234 A16 1.87921 -0.00386 0.00692 -0.00287 0.00415 1.88336 A17 1.87812 0.00510 0.00716 0.00155 0.00906 1.88717 A18 1.87290 0.00520 0.00831 -0.00060 0.00811 1.88101 A19 2.00244 -0.00090 0.02026 -0.03584 -0.01558 1.98685 A20 2.24750 -0.00957 -0.03373 0.00977 -0.02396 2.22353 A21 2.03325 0.01047 0.01347 0.02608 0.03955 2.07280 A22 2.14770 -0.00138 -0.01175 0.00676 -0.00499 2.14272 A23 2.08853 0.00351 0.00129 0.01527 0.01656 2.10509 A24 2.04695 -0.00213 0.01045 -0.02203 -0.01157 2.03538 D1 0.00566 -0.00005 -0.00125 -0.00092 -0.00213 0.00353 D2 -3.13479 0.00019 -0.00150 0.00489 0.00343 -3.13136 D3 -3.12122 0.00020 -0.00449 -0.00224 -0.00676 -3.12798 D4 0.02152 0.00044 -0.00474 0.00357 -0.00120 0.02031 D5 2.63175 0.00084 -0.00303 0.03795 0.03493 2.66669 D6 0.55269 0.00072 -0.00641 0.04607 0.03967 0.59236 D7 -1.54448 0.00077 -0.00580 0.04571 0.03996 -1.50452 D8 -0.52430 0.00063 0.00015 0.03948 0.03960 -0.48469 D9 -2.60336 0.00051 -0.00322 0.04760 0.04434 -2.55902 D10 1.58266 0.00056 -0.00261 0.04724 0.04463 1.62728 D11 -1.00937 -0.00131 -0.00833 -0.01708 -0.02552 -1.03489 D12 1.01014 0.00060 0.00816 -0.00659 0.00174 1.01188 D13 -3.14083 -0.00042 -0.00017 -0.01341 -0.01360 3.12876 D14 1.08126 0.00014 -0.00750 0.00113 -0.00653 1.07472 D15 3.10077 0.00206 0.00899 0.01162 0.02073 3.12150 D16 -1.05020 0.00103 0.00066 0.00480 0.00539 -1.04482 D17 -3.10515 -0.00192 -0.00803 -0.02536 -0.03349 -3.13864 D18 -1.08564 0.00000 0.00847 -0.01487 -0.00623 -1.09187 D19 1.04657 -0.00103 0.00014 -0.02170 -0.02157 1.02501 D20 3.13770 0.00003 0.00086 0.00263 0.00342 3.14113 D21 -0.00247 0.00003 0.00054 0.00131 0.00181 -0.00066 D22 1.00912 0.00032 0.00839 0.00024 0.00847 1.01759 D23 -2.13106 0.00031 0.00808 -0.00108 0.00686 -2.12420 D24 -1.00892 -0.00035 -0.00843 0.00310 -0.00514 -1.01406 D25 2.13409 -0.00035 -0.00875 0.00178 -0.00675 2.12734 D26 -0.00191 0.00001 0.00042 0.00117 0.00161 -0.00030 D27 3.13951 0.00001 0.00046 0.00127 0.00174 3.14125 D28 3.14112 0.00001 0.00010 -0.00013 -0.00004 3.14108 D29 -0.00065 0.00001 0.00014 -0.00003 0.00010 -0.00055 Item Value Threshold Converged? Maximum Force 0.020854 0.000450 NO RMS Force 0.004622 0.000300 NO Maximum Displacement 0.287705 0.001800 NO RMS Displacement 0.074378 0.001200 NO Predicted change in Energy=-2.183452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649651 3.064787 -0.508821 2 1 0 0.288755 3.551419 -0.705694 3 6 0 -1.772701 3.728469 -0.665200 4 1 0 -1.781693 4.751252 -0.989914 5 1 0 -2.725022 3.271775 -0.467248 6 6 0 -0.581215 1.614591 -0.069149 7 1 0 -1.447187 1.376482 0.536421 8 1 0 0.307985 1.454903 0.530507 9 6 0 -0.532292 0.685941 -1.304006 10 1 0 -1.424570 0.855241 -1.899137 11 1 0 0.329754 0.950862 -1.911168 12 6 0 -0.444221 -0.796772 -0.996871 13 1 0 -0.411968 -1.421491 -1.873142 14 6 0 -0.405103 -1.365277 0.186270 15 1 0 -0.432890 -0.805872 1.099665 16 1 0 -0.342652 -2.432990 0.277905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075255 0.000000 3 C 1.313838 2.069441 0.000000 4 H 2.087375 2.409800 1.073129 0.000000 5 H 2.086082 3.036101 1.074556 1.830820 0.000000 6 C 1.516926 2.216606 2.498679 3.482470 2.738731 7 H 2.139853 3.047408 2.661145 3.718960 2.496467 8 H 2.142194 2.433915 3.305763 4.188598 3.673645 9 C 2.510977 3.040241 3.347188 4.264553 3.492100 10 H 2.723155 3.410156 3.146306 4.016607 3.095339 11 H 2.719281 2.866661 3.699710 4.444084 4.099170 12 C 3.897696 4.419140 4.727861 5.706965 4.694212 13 H 4.695164 5.155947 5.461942 6.384278 5.417888 14 C 4.490927 5.044893 5.342432 6.378898 5.226027 15 H 4.197167 4.771381 5.046790 6.088287 4.933182 16 H 5.562260 6.097483 6.395159 7.435828 6.226980 6 7 8 9 10 6 C 0.000000 7 H 1.083198 0.000000 8 H 1.084327 1.756934 0.000000 9 C 1.545851 2.168191 2.159354 0.000000 10 H 2.153303 2.490813 3.043766 1.085819 0.000000 11 H 2.159499 3.054401 2.493253 1.087177 1.756968 12 C 2.587296 2.842527 2.822895 1.516748 2.122337 13 H 3.535651 3.834883 3.817003 2.186244 2.491896 14 C 2.995975 2.953945 2.929234 2.538621 3.212310 15 H 2.691982 2.471581 2.446210 2.830727 3.568689 16 H 4.069431 3.974784 3.950044 3.502304 4.089318 11 12 13 14 15 11 H 0.000000 12 C 2.118773 0.000000 13 H 2.485892 1.076646 0.000000 14 C 3.209948 1.313222 2.060191 0.000000 15 H 3.568313 2.096586 3.035952 1.071446 0.000000 16 H 4.085906 2.076675 2.378011 1.073455 1.825087 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 -1.851922 -0.126424 0.458994 2 1 0 -2.155670 0.067340 1.472092 3 6 0 -2.727347 -0.019987 -0.514902 4 1 0 -3.746160 0.260504 -0.327953 5 1 0 -2.455587 -0.216372 -1.535808 6 6 0 -0.397495 -0.502352 0.248322 7 1 0 -0.304584 -1.113601 -0.641094 8 1 0 -0.041109 -1.077572 1.095597 9 6 0 0.465682 0.771759 0.102650 10 1 0 0.099485 1.341990 -0.745724 11 1 0 0.345662 1.383378 0.993420 12 6 0 1.949737 0.529986 -0.096472 13 1 0 2.528206 1.432602 -0.195587 14 6 0 2.568394 -0.626826 -0.156497 15 1 0 2.056489 -1.563650 -0.065332 16 1 0 3.630976 -0.671554 -0.302184 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3104431 1.5608642 1.4927864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8489222979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689908830 A.U. after 11 cycles Convg = 0.4496D-08 -V/T = 2.0017 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 0.001642486 -0.002718412 0.003496517 2 1 0.000798615 -0.000832697 -0.001268366 3 6 -0.001067492 0.001637040 0.000156778 4 1 -0.001209844 -0.000050007 -0.000482344 5 1 -0.000837238 0.001090799 0.000040509 6 6 0.000874564 0.002161519 -0.003319011 7 1 -0.000165958 -0.000982701 -0.000207362 8 1 -0.000603724 -0.000134614 0.000792255 9 6 0.000862158 -0.004612458 0.003842195 10 1 0.001518792 0.001654335 -0.001406338 11 1 -0.001843623 0.001515211 -0.001558095 12 6 0.000005780 0.003091737 -0.004192911 13 1 -0.000033393 -0.000340838 -0.000272559 14 6 0.000080395 -0.001530588 0.001655876 15 1 0.000004814 -0.000068946 0.001192482 16 1 -0.000026332 0.000120618 0.001530373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612458 RMS 0.001703662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004586986 RMS 0.001171455 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-03 DEPred=-2.18D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9525D-01 Trust test= 1.21D+00 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01251 0.01265 Eigenvalues --- 0.02681 0.02681 0.02682 0.02684 0.03709 Eigenvalues --- 0.04228 0.05298 0.05407 0.08764 0.09723 Eigenvalues --- 0.12462 0.13031 0.15118 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16443 0.21126 0.21999 Eigenvalues --- 0.22466 0.25709 0.28243 0.28543 0.32127 Eigenvalues --- 0.37058 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.37525 Eigenvalues --- 0.54084 0.58247 RFO step: Lambda=-1.08751492D-03 EMin= 2.33409580D-03 Quartic linear search produced a step of 0.11357. Iteration 1 RMS(Cart)= 0.08504329 RMS(Int)= 0.00352935 Iteration 2 RMS(Cart)= 0.00457338 RMS(Int)= 0.00006053 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00005933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 0.00055 0.00044 0.00153 0.00197 2.03390 R2 2.48279 0.00405 -0.00117 0.00702 0.00585 2.48864 R3 2.86657 -0.00137 -0.00161 -0.00499 -0.00660 2.85998 R4 2.02792 0.00011 0.00015 0.00034 0.00050 2.02842 R5 2.03062 0.00029 0.00038 0.00077 0.00114 2.03176 R6 2.04695 0.00023 0.00097 0.00058 0.00155 2.04850 R7 2.04908 -0.00004 0.00092 -0.00013 0.00080 2.04988 R8 2.92123 -0.00051 -0.00090 -0.00109 -0.00199 2.91925 R9 2.05190 -0.00022 0.00087 -0.00055 0.00032 2.05222 R10 2.05447 -0.00022 0.00092 -0.00054 0.00038 2.05485 R11 2.86624 -0.00126 -0.00629 -0.00140 -0.00768 2.85855 R12 2.03457 0.00042 0.00073 0.00100 0.00173 2.03630 R13 2.48163 0.00459 -0.00218 0.00875 0.00657 2.48820 R14 2.02474 0.00098 0.00143 0.00194 0.00337 2.02811 R15 2.02854 0.00001 0.00024 0.00001 0.00025 2.02879 A1 2.08931 -0.00007 0.00022 0.00062 0.00061 2.08991 A2 2.03349 -0.00169 -0.00244 -0.00922 -0.01190 2.02159 A3 2.16035 0.00176 0.00223 0.00826 0.01025 2.17059 A4 2.12307 0.00072 0.00104 0.00458 0.00562 2.12869 A5 2.11874 0.00096 0.00138 0.00591 0.00728 2.12602 A6 2.04135 -0.00168 -0.00242 -0.01045 -0.01288 2.02847 A7 1.91359 0.00004 0.00213 0.00452 0.00665 1.92024 A8 1.91567 -0.00055 0.00110 -0.00281 -0.00169 1.91398 A9 1.92219 0.00186 -0.00027 0.01150 0.01121 1.93340 A10 1.89025 -0.00001 -0.00203 -0.00543 -0.00750 1.88275 A11 1.91754 -0.00085 -0.00050 -0.00408 -0.00466 1.91288 A12 1.90429 -0.00053 -0.00045 -0.00405 -0.00453 1.89976 A13 1.89458 0.00039 0.00252 -0.00271 -0.00022 1.89436 A14 1.90163 0.00051 0.00228 -0.00071 0.00152 1.90315 A15 2.01234 -0.00239 -0.00679 -0.00010 -0.00687 2.00547 A16 1.88336 -0.00175 0.00047 -0.02685 -0.02649 1.85687 A17 1.88717 0.00163 0.00103 0.01392 0.01497 1.90214 A18 1.88101 0.00158 0.00092 0.01428 0.01520 1.89621 A19 1.98685 0.00120 -0.00177 0.00545 0.00368 1.99053 A20 2.22353 -0.00217 -0.00272 -0.00630 -0.00902 2.21451 A21 2.07280 0.00097 0.00449 0.00085 0.00534 2.07814 A22 2.14272 -0.00012 -0.00057 0.00038 -0.00019 2.14253 A23 2.10509 0.00162 0.00188 0.00971 0.01159 2.11668 A24 2.03538 -0.00150 -0.00131 -0.01009 -0.01141 2.02397 D1 0.00353 0.00019 -0.00024 -0.00318 -0.00350 0.00003 D2 -3.13136 0.00001 0.00039 -0.01093 -0.01062 3.14121 D3 -3.12798 0.00073 -0.00077 0.03931 0.03861 -3.08936 D4 0.02031 0.00056 -0.00014 0.03156 0.03149 0.05181 D5 2.66669 0.00077 0.00397 0.18576 0.18964 2.85633 D6 0.59236 0.00109 0.00451 0.19136 0.19582 0.78819 D7 -1.50452 0.00092 0.00454 0.19093 0.19544 -1.30908 D8 -0.48469 0.00025 0.00450 0.14456 0.14908 -0.33561 D9 -2.55902 0.00057 0.00504 0.15017 0.15526 -2.40375 D10 1.62728 0.00040 0.00507 0.14973 0.15488 1.78216 D11 -1.03489 0.00055 -0.00290 0.00430 0.00138 -1.03352 D12 1.01188 -0.00104 0.00020 -0.02966 -0.02943 0.98245 D13 3.12876 -0.00023 -0.00154 -0.01166 -0.01320 3.11555 D14 1.07472 0.00124 -0.00074 0.01466 0.01386 1.08859 D15 3.12150 -0.00034 0.00235 -0.01931 -0.01694 3.10455 D16 -1.04482 0.00046 0.00061 -0.00131 -0.00072 -1.04553 D17 -3.13864 0.00041 -0.00380 0.00320 -0.00061 -3.13925 D18 -1.09187 -0.00117 -0.00071 -0.03076 -0.03142 -1.12328 D19 1.02501 -0.00037 -0.00245 -0.01276 -0.01519 1.00982 D20 3.14113 -0.00007 0.00039 -0.00356 -0.00317 3.13795 D21 -0.00066 -0.00002 0.00021 0.00026 0.00046 -0.00020 D22 1.01759 -0.00019 0.00096 -0.01052 -0.00955 1.00804 D23 -2.12420 -0.00014 0.00078 -0.00670 -0.00591 -2.13011 D24 -1.01406 0.00019 -0.00058 0.00626 0.00567 -1.00839 D25 2.12734 0.00023 -0.00077 0.01008 0.00931 2.13665 D26 -0.00030 -0.00002 0.00018 -0.00188 -0.00170 -0.00201 D27 3.14125 -0.00005 0.00020 -0.00299 -0.00279 3.13845 D28 3.14108 0.00003 0.00000 0.00210 0.00210 -3.14000 D29 -0.00055 0.00000 0.00001 0.00100 0.00101 0.00046 Item Value Threshold Converged? Maximum Force 0.004587 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.363058 0.001800 NO RMS Displacement 0.084873 0.001200 NO Predicted change in Energy=-7.671932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670978 3.048246 -0.536584 2 1 0 0.262480 3.475797 -0.859493 3 6 0 -1.772250 3.768520 -0.588733 4 1 0 -1.772956 4.780523 -0.946529 5 1 0 -2.722325 3.374843 -0.275126 6 6 0 -0.617775 1.598932 -0.103986 7 1 0 -1.507743 1.347509 0.461557 8 1 0 0.241171 1.441381 0.539499 9 6 0 -0.501405 0.665292 -1.329211 10 1 0 -1.362159 0.828767 -1.970885 11 1 0 0.372758 0.949539 -1.910102 12 6 0 -0.405427 -0.808119 -1.000496 13 1 0 -0.328396 -1.446794 -1.864961 14 6 0 -0.411524 -1.352337 0.198455 15 1 0 -0.487139 -0.773064 1.098757 16 1 0 -0.341003 -2.415714 0.328255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076296 0.000000 3 C 1.316934 2.073433 0.000000 4 H 2.093608 2.419273 1.073391 0.000000 5 H 2.093574 3.043145 1.075161 1.824286 0.000000 6 C 1.513434 2.206414 2.504976 3.488100 2.759036 7 H 2.142188 3.067324 2.652238 3.720031 2.475479 8 H 2.138221 2.469106 3.277552 4.173111 3.631005 9 C 2.517039 2.950101 3.434149 4.324166 3.658585 10 H 2.731490 3.298698 3.274242 4.102978 3.347857 11 H 2.716709 2.738233 3.780705 4.495442 4.258495 12 C 3.893235 4.337962 4.794098 5.753778 4.836460 13 H 4.699716 5.058854 5.559943 6.458308 5.613079 14 C 4.469086 4.988428 5.356717 6.385644 5.283021 15 H 4.160595 4.738090 5.012496 6.056306 4.908028 16 H 5.541813 6.040269 6.413586 7.447240 6.290097 6 7 8 9 10 6 C 0.000000 7 H 1.084019 0.000000 8 H 1.084750 1.753165 0.000000 9 C 1.544798 2.164483 2.155414 0.000000 10 H 2.152341 2.491398 3.041051 1.085987 0.000000 11 H 2.159842 3.052774 2.501953 1.087378 1.740178 12 C 2.577346 2.828326 2.801771 1.512681 2.129880 13 H 3.530045 3.822522 3.800972 2.185833 2.501613 14 C 2.973886 2.925762 2.889149 2.532324 3.219776 15 H 2.662709 2.438131 2.397284 2.822073 3.571306 16 H 4.047323 3.942195 3.906499 3.502216 4.105541 11 12 13 14 15 11 H 0.000000 12 C 2.126573 0.000000 13 H 2.497211 1.077562 0.000000 14 C 3.218655 1.316698 2.067249 0.000000 15 H 3.572116 2.101135 3.043474 1.073228 0.000000 16 H 4.104220 2.086646 2.397741 1.073589 1.820255 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 -1.840107 -0.010974 0.454609 2 1 0 -2.082857 0.467013 1.387890 3 6 0 -2.768564 -0.150566 -0.468862 4 1 0 -3.772572 0.199853 -0.322774 5 1 0 -2.562658 -0.622314 -1.412805 6 6 0 -0.394701 -0.425213 0.282303 7 1 0 -0.306627 -1.135057 -0.532228 8 1 0 -0.043915 -0.910911 1.186588 9 6 0 0.497248 0.803514 -0.002403 10 1 0 0.140366 1.287105 -0.906916 11 1 0 0.373298 1.525692 0.801018 12 6 0 1.970998 0.499017 -0.155854 13 1 0 2.579661 1.365041 -0.357523 14 6 0 2.546883 -0.682050 -0.071415 15 1 0 1.997979 -1.583021 0.125499 16 1 0 3.606779 -0.795761 -0.199019 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3716791 1.5541563 1.4778988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6471076535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690673644 A.U. after 12 cycles Convg = 0.7640D-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 -0.001790354 -0.001658941 -0.001750484 2 1 0.000163045 -0.000113713 -0.000189383 3 6 0.000589577 -0.000269548 0.000700709 4 1 0.000321474 0.000219730 0.000621449 5 1 0.000272585 -0.000107599 -0.000220187 6 6 0.000456987 0.001596035 0.000728520 7 1 -0.000184807 0.000121966 -0.000581076 8 1 0.000022504 0.000161233 0.000564878 9 6 0.000180310 0.000961005 0.001017362 10 1 -0.000251239 -0.000170878 -0.000064500 11 1 0.000176497 -0.000134343 -0.000075176 12 6 -0.000020803 -0.000497751 -0.000994142 13 1 0.000046136 -0.000245849 0.000768674 14 6 -0.000063795 0.000290357 -0.000014841 15 1 0.000044442 -0.000300253 -0.000350337 16 1 0.000037441 0.000148547 -0.000161465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790354 RMS 0.000630558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001593199 RMS 0.000419956 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 Update second derivatives using D2CorX and points 2 3 4 DE= -7.65D-04 DEPred=-7.67D-04 R= 9.97D-01 SS= 1.41D+00 RLast= 4.37D-01 DXNew= 8.4853D-01 1.3112D+00 Trust test= 9.97D-01 RLast= 4.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00237 0.01266 0.01436 Eigenvalues --- 0.02681 0.02681 0.02681 0.02836 0.03685 Eigenvalues --- 0.04171 0.05337 0.05452 0.08880 0.09755 Eigenvalues --- 0.12534 0.13027 0.15173 0.15999 0.16000 Eigenvalues --- 0.16022 0.16082 0.16604 0.21021 0.22224 Eigenvalues --- 0.22534 0.26033 0.27970 0.28538 0.33424 Eigenvalues --- 0.37060 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37338 0.38371 Eigenvalues --- 0.54411 0.58939 RFO step: Lambda=-4.71015269D-04 EMin= 1.77567638D-03 Quartic linear search produced a step of 0.24004. Iteration 1 RMS(Cart)= 0.08824304 RMS(Int)= 0.00351964 Iteration 2 RMS(Cart)= 0.00538526 RMS(Int)= 0.00007944 Iteration 3 RMS(Cart)= 0.00001555 RMS(Int)= 0.00007870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 0.00015 0.00047 0.00072 0.00119 2.03510 R2 2.48864 -0.00112 0.00140 -0.00287 -0.00147 2.48718 R3 2.85998 -0.00159 -0.00158 -0.00732 -0.00890 2.85107 R4 2.02842 0.00000 0.00012 0.00008 0.00020 2.02862 R5 2.03176 -0.00027 0.00027 -0.00062 -0.00035 2.03141 R6 2.04850 -0.00018 0.00037 -0.00006 0.00032 2.04881 R7 2.04988 0.00033 0.00019 0.00148 0.00168 2.05156 R8 2.91925 -0.00012 -0.00048 -0.00097 -0.00145 2.91780 R9 2.05222 0.00021 0.00008 0.00108 0.00116 2.05338 R10 2.05485 0.00015 0.00009 0.00090 0.00100 2.05584 R11 2.85855 0.00043 -0.00184 -0.00149 -0.00333 2.85522 R12 2.03630 -0.00047 0.00042 -0.00106 -0.00065 2.03565 R13 2.48820 -0.00054 0.00158 -0.00212 -0.00054 2.48766 R14 2.02811 -0.00046 0.00081 -0.00066 0.00015 2.02826 R15 2.02879 -0.00016 0.00006 -0.00039 -0.00033 2.02846 A1 2.08991 -0.00006 0.00015 0.00111 0.00089 2.09080 A2 2.02159 -0.00034 -0.00286 -0.00266 -0.00589 2.01570 A3 2.17059 0.00043 0.00246 0.00399 0.00608 2.17668 A4 2.12869 -0.00017 0.00135 -0.00063 0.00068 2.12937 A5 2.12602 -0.00008 0.00175 0.00017 0.00188 2.12791 A6 2.02847 0.00025 -0.00309 0.00046 -0.00267 2.02580 A7 1.92024 0.00009 0.00160 -0.00080 0.00079 1.92103 A8 1.91398 0.00017 -0.00041 0.00148 0.00108 1.91506 A9 1.93340 -0.00075 0.00269 -0.00468 -0.00199 1.93141 A10 1.88275 -0.00004 -0.00180 0.00124 -0.00057 1.88218 A11 1.91288 0.00021 -0.00112 -0.00016 -0.00130 1.91158 A12 1.89976 0.00034 -0.00109 0.00312 0.00203 1.90179 A13 1.89436 -0.00024 -0.00005 0.00073 0.00068 1.89504 A14 1.90315 -0.00022 0.00037 0.00090 0.00126 1.90441 A15 2.00547 0.00113 -0.00165 0.00251 0.00086 2.00633 A16 1.85687 0.00020 -0.00636 0.00041 -0.00596 1.85091 A17 1.90214 -0.00046 0.00359 -0.00232 0.00127 1.90341 A18 1.89621 -0.00047 0.00365 -0.00235 0.00129 1.89750 A19 1.99053 0.00067 0.00088 0.00413 0.00502 1.99555 A20 2.21451 -0.00001 -0.00217 -0.00165 -0.00382 2.21069 A21 2.07814 -0.00066 0.00128 -0.00247 -0.00119 2.07695 A22 2.14253 0.00018 -0.00004 0.00098 0.00093 2.14346 A23 2.11668 -0.00024 0.00278 -0.00062 0.00216 2.11884 A24 2.02397 0.00005 -0.00274 -0.00035 -0.00309 2.02088 D1 0.00003 -0.00028 -0.00084 0.00339 0.00258 0.00261 D2 3.14121 0.00016 -0.00255 0.02218 0.01966 -3.12232 D3 -3.08936 -0.00093 0.00927 -0.05515 -0.04591 -3.13527 D4 0.05181 -0.00049 0.00756 -0.03636 -0.02883 0.02298 D5 2.85633 0.00016 0.04552 0.10918 0.15471 3.01104 D6 0.78819 0.00005 0.04701 0.10724 0.15427 0.94246 D7 -1.30908 -0.00001 0.04691 0.10537 0.15231 -1.15678 D8 -0.33561 0.00079 0.03579 0.16573 0.20149 -0.13411 D9 -2.40375 0.00069 0.03727 0.16380 0.20105 -2.20270 D10 1.78216 0.00062 0.03718 0.16192 0.19909 1.98125 D11 -1.03352 0.00005 0.00033 -0.00450 -0.00417 -1.03769 D12 0.98245 0.00004 -0.00706 -0.00314 -0.01020 0.97225 D13 3.11555 0.00005 -0.00317 -0.00376 -0.00693 3.10862 D14 1.08859 -0.00018 0.00333 -0.00865 -0.00533 1.08325 D15 3.10455 -0.00019 -0.00407 -0.00729 -0.01136 3.09319 D16 -1.04553 -0.00018 -0.00017 -0.00792 -0.00810 -1.05363 D17 -3.13925 0.00009 -0.00015 -0.00543 -0.00558 3.13836 D18 -1.12328 0.00008 -0.00754 -0.00407 -0.01161 -1.13489 D19 1.00982 0.00009 -0.00365 -0.00470 -0.00834 1.00147 D20 3.13795 0.00003 -0.00076 0.00688 0.00612 -3.13912 D21 -0.00020 -0.00001 0.00011 0.00355 0.00366 0.00347 D22 1.00804 -0.00010 -0.00229 0.00595 0.00366 1.01170 D23 -2.13011 -0.00014 -0.00142 0.00262 0.00121 -2.12891 D24 -1.00839 0.00017 0.00136 0.00799 0.00935 -0.99904 D25 2.13665 0.00013 0.00223 0.00467 0.00690 2.14355 D26 -0.00201 0.00001 -0.00041 0.00144 0.00103 -0.00097 D27 3.13845 0.00006 -0.00067 0.00332 0.00265 3.14111 D28 -3.14000 -0.00003 0.00050 -0.00204 -0.00153 -3.14153 D29 0.00046 0.00002 0.00024 -0.00016 0.00009 0.00054 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.351426 0.001800 NO RMS Displacement 0.088247 0.001200 NO Predicted change in Energy=-3.201666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705527 3.029086 -0.599643 2 1 0 0.208903 3.412788 -1.019595 3 6 0 -1.764396 3.806509 -0.517914 4 1 0 -1.751424 4.823475 -0.861438 5 1 0 -2.688922 3.464459 -0.089160 6 6 0 -0.657790 1.591603 -0.143999 7 1 0 -1.572302 1.336774 0.379632 8 1 0 0.169677 1.452895 0.544962 9 6 0 -0.471810 0.644063 -1.348831 10 1 0 -1.304567 0.785605 -2.032338 11 1 0 0.420809 0.936589 -1.897647 12 6 0 -0.366090 -0.821475 -0.996847 13 1 0 -0.234180 -1.473174 -1.844366 14 6 0 -0.420628 -1.346112 0.209272 15 1 0 -0.550357 -0.754653 1.095463 16 1 0 -0.336068 -2.405113 0.362865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076926 0.000000 3 C 1.316157 2.073791 0.000000 4 H 2.093387 2.420317 1.073497 0.000000 5 H 2.093800 3.043973 1.074978 1.822701 0.000000 6 C 1.508723 2.198759 2.504037 3.486510 2.763349 7 H 2.138737 3.072517 2.634783 3.705324 2.448194 8 H 2.135528 2.508098 3.226429 4.126669 3.552476 9 C 2.510824 2.870123 3.516002 4.398005 3.802235 10 H 2.728492 3.196613 3.410394 4.227894 3.587289 11 H 2.707765 2.635800 3.862023 4.571675 4.396724 12 C 3.885847 4.273186 4.858279 5.814030 4.958697 13 H 4.694874 4.974856 5.654740 6.551028 5.786772 14 C 4.458461 4.955155 5.374386 6.401660 5.326896 15 H 4.148993 4.734714 4.988094 6.032208 4.876238 16 H 5.531134 6.004679 6.434295 7.466903 6.339726 6 7 8 9 10 6 C 0.000000 7 H 1.084186 0.000000 8 H 1.085637 1.753655 0.000000 9 C 1.544033 2.162987 2.156887 0.000000 10 H 2.152621 2.488588 3.043213 1.086601 0.000000 11 H 2.160486 3.052644 2.509178 1.087905 1.737198 12 C 2.575924 2.829784 2.799460 1.510917 2.129715 13 H 3.530375 3.825251 3.799193 2.187399 2.506620 14 C 2.968370 2.924594 2.880207 2.528063 3.217201 15 H 2.655697 2.435334 2.386372 2.817295 3.567123 16 H 4.041554 3.940847 3.895275 3.499401 4.105566 11 12 13 14 15 11 H 0.000000 12 C 2.126367 0.000000 13 H 2.497760 1.077219 0.000000 14 C 3.218361 1.316412 2.065995 0.000000 15 H 3.572418 2.101471 3.042834 1.073308 0.000000 16 H 4.104845 2.087493 2.398075 1.073417 1.818417 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 -1.829773 0.101246 0.408653 2 1 0 -2.028236 0.767300 1.231304 3 6 0 -2.806790 -0.246107 -0.401936 4 1 0 -3.808866 0.116827 -0.273413 5 1 0 -2.650883 -0.922199 -1.223014 6 6 0 -0.400552 -0.364832 0.280797 7 1 0 -0.325016 -1.126842 -0.486728 8 1 0 -0.072911 -0.803398 1.218304 9 6 0 0.528386 0.816941 -0.072086 10 1 0 0.197042 1.248893 -1.012474 11 1 0 0.410699 1.598217 0.675774 12 6 0 1.993937 0.465619 -0.179806 13 1 0 2.633104 1.297643 -0.423943 14 6 0 2.531849 -0.723566 -0.008252 15 1 0 1.953200 -1.593887 0.236077 16 1 0 3.589528 -0.878362 -0.106112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5291648 1.5477569 1.4583407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5439419160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690928898 A.U. after 13 cycles Convg = 0.2573D-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 0.000053872 0.000944829 0.001581772 2 1 -0.000375206 -0.000077759 -0.000776800 3 6 -0.000146851 0.000630693 0.000853634 4 1 0.000333684 -0.000182154 -0.000371127 5 1 0.000171249 -0.000511444 -0.000616294 6 6 -0.000328438 -0.000680152 -0.000711162 7 1 0.000064071 0.000354392 -0.000254644 8 1 0.000193495 0.000478722 -0.000049541 9 6 -0.000097529 0.001246899 -0.000308158 10 1 -0.000422297 -0.000422618 0.000339811 11 1 0.000385130 -0.000352623 0.000545537 12 6 0.000236648 -0.001061693 -0.000496352 13 1 -0.000079758 -0.000067928 0.000400082 14 6 -0.000017422 -0.000064378 0.000822776 15 1 0.000012659 -0.000178529 -0.000506412 16 1 0.000016694 -0.000056256 -0.000453123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581772 RMS 0.000525791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001667341 RMS 0.000431544 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 4 5 DE= -2.55D-04 DEPred=-3.20D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.4270D+00 1.3283D+00 Trust test= 7.97D-01 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00240 0.01263 0.01649 Eigenvalues --- 0.02681 0.02681 0.02700 0.03057 0.03667 Eigenvalues --- 0.04198 0.05376 0.05435 0.08886 0.09753 Eigenvalues --- 0.12522 0.13042 0.15379 0.16000 0.16001 Eigenvalues --- 0.16008 0.16074 0.16530 0.20983 0.22151 Eigenvalues --- 0.22815 0.26175 0.28417 0.28546 0.33354 Eigenvalues --- 0.37070 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37330 0.38065 Eigenvalues --- 0.54298 0.58797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.02051826D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93673 0.06327 Iteration 1 RMS(Cart)= 0.01829837 RMS(Int)= 0.00025878 Iteration 2 RMS(Cart)= 0.00026845 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 -0.00004 -0.00008 0.00000 -0.00007 2.03502 R2 2.48718 -0.00033 0.00009 -0.00101 -0.00091 2.48626 R3 2.85107 0.00056 0.00056 0.00052 0.00108 2.85216 R4 2.02862 -0.00005 -0.00001 -0.00013 -0.00014 2.02847 R5 2.03141 -0.00023 0.00002 -0.00070 -0.00068 2.03073 R6 2.04881 -0.00026 -0.00002 -0.00064 -0.00066 2.04815 R7 2.05156 0.00005 -0.00011 0.00045 0.00034 2.05190 R8 2.91780 0.00032 0.00009 0.00064 0.00073 2.91853 R9 2.05338 0.00005 -0.00007 0.00035 0.00028 2.05366 R10 2.05584 -0.00005 -0.00006 0.00003 -0.00003 2.05581 R11 2.85522 0.00134 0.00021 0.00303 0.00324 2.85846 R12 2.03565 -0.00028 0.00004 -0.00088 -0.00084 2.03481 R13 2.48766 -0.00001 0.00003 -0.00059 -0.00055 2.48710 R14 2.02826 -0.00052 -0.00001 -0.00119 -0.00120 2.02706 R15 2.02846 -0.00001 0.00002 -0.00009 -0.00007 2.02840 A1 2.09080 -0.00031 -0.00006 -0.00158 -0.00168 2.08912 A2 2.01570 0.00012 0.00037 0.00021 0.00053 2.01623 A3 2.17668 0.00019 -0.00038 0.00130 0.00086 2.17754 A4 2.12937 -0.00031 -0.00004 -0.00186 -0.00198 2.12739 A5 2.12791 -0.00027 -0.00012 -0.00144 -0.00165 2.12626 A6 2.02580 0.00059 0.00017 0.00363 0.00371 2.02951 A7 1.92103 -0.00047 -0.00005 -0.00288 -0.00294 1.91809 A8 1.91506 -0.00058 -0.00007 -0.00393 -0.00400 1.91107 A9 1.93141 0.00096 0.00013 0.00248 0.00260 1.93402 A10 1.88218 0.00026 0.00004 0.00178 0.00180 1.88399 A11 1.91158 -0.00012 0.00008 0.00110 0.00118 1.91276 A12 1.90179 -0.00007 -0.00013 0.00148 0.00136 1.90315 A13 1.89504 -0.00039 -0.00004 0.00006 0.00002 1.89506 A14 1.90441 -0.00049 -0.00008 -0.00111 -0.00118 1.90323 A15 2.00633 0.00167 -0.00005 0.00514 0.00509 2.01141 A16 1.85091 0.00060 0.00038 0.00559 0.00596 1.85687 A17 1.90341 -0.00074 -0.00008 -0.00472 -0.00480 1.89861 A18 1.89750 -0.00070 -0.00008 -0.00481 -0.00489 1.89261 A19 1.99555 -0.00009 -0.00032 0.00080 0.00049 1.99604 A20 2.21069 0.00078 0.00024 0.00201 0.00225 2.21294 A21 2.07695 -0.00069 0.00008 -0.00281 -0.00274 2.07421 A22 2.14346 0.00013 -0.00006 0.00068 0.00062 2.14409 A23 2.11884 -0.00053 -0.00014 -0.00320 -0.00334 2.11551 A24 2.02088 0.00040 0.00020 0.00252 0.00271 2.02359 D1 0.00261 0.00003 -0.00016 -0.00682 -0.00698 -0.00437 D2 -3.12232 -0.00079 -0.00124 -0.03129 -0.03252 3.12834 D3 -3.13527 0.00047 0.00290 0.01371 0.01661 -3.11866 D4 0.02298 -0.00035 0.00182 -0.01076 -0.00894 0.01405 D5 3.01104 0.00009 -0.00979 0.06051 0.05073 3.06177 D6 0.94246 0.00041 -0.00976 0.06248 0.05272 0.99517 D7 -1.15678 0.00026 -0.00964 0.06160 0.05196 -1.10482 D8 -0.13411 -0.00032 -0.01275 0.04077 0.02802 -0.10609 D9 -2.20270 -0.00001 -0.01272 0.04274 0.03001 -2.17269 D10 1.98125 -0.00016 -0.01260 0.04186 0.02926 2.01050 D11 -1.03769 -0.00014 0.00026 0.00172 0.00199 -1.03570 D12 0.97225 0.00010 0.00065 0.00779 0.00844 0.98069 D13 3.10862 -0.00002 0.00044 0.00426 0.00470 3.11332 D14 1.08325 -0.00018 0.00034 0.00045 0.00078 1.08404 D15 3.09319 0.00006 0.00072 0.00652 0.00723 3.10043 D16 -1.05363 -0.00007 0.00051 0.00299 0.00350 -1.05013 D17 3.13836 0.00002 0.00035 0.00408 0.00444 -3.14039 D18 -1.13489 0.00026 0.00073 0.01015 0.01089 -1.12401 D19 1.00147 0.00014 0.00053 0.00662 0.00715 1.00862 D20 -3.13912 0.00002 -0.00039 0.00316 0.00277 -3.13634 D21 0.00347 0.00006 -0.00023 0.00531 0.00508 0.00855 D22 1.01170 -0.00006 -0.00023 0.00311 0.00288 1.01458 D23 -2.12891 -0.00002 -0.00008 0.00526 0.00519 -2.12372 D24 -0.99904 0.00000 -0.00059 0.00161 0.00101 -0.99802 D25 2.14355 0.00004 -0.00044 0.00376 0.00332 2.14686 D26 -0.00097 0.00002 -0.00007 0.00018 0.00011 -0.00086 D27 3.14111 -0.00004 -0.00017 -0.00162 -0.00178 3.13932 D28 -3.14153 0.00006 0.00010 0.00241 0.00251 -3.13903 D29 0.00054 0.00000 -0.00001 0.00062 0.00061 0.00116 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.088740 0.001800 NO RMS Displacement 0.018294 0.001200 NO Predicted change in Energy=-5.498849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710786 3.032692 -0.604579 2 1 0 0.187939 3.404932 -1.066554 3 6 0 -1.762946 3.815787 -0.501055 4 1 0 -1.755225 4.826643 -0.862090 5 1 0 -2.680796 3.475995 -0.057325 6 6 0 -0.659038 1.595701 -0.145931 7 1 0 -1.575183 1.341308 0.374321 8 1 0 0.166459 1.466114 0.547437 9 6 0 -0.463367 0.643405 -1.345965 10 1 0 -1.292393 0.780069 -2.035211 11 1 0 0.435657 0.932753 -1.885907 12 6 0 -0.358962 -0.824153 -0.994628 13 1 0 -0.217724 -1.474596 -1.841048 14 6 0 -0.426815 -1.353406 0.208475 15 1 0 -0.568462 -0.766537 1.095128 16 1 0 -0.343032 -2.413386 0.355350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076888 0.000000 3 C 1.315674 2.072328 0.000000 4 H 2.091751 2.416392 1.073422 0.000000 5 H 2.092115 3.041913 1.074618 1.824439 0.000000 6 C 1.509297 2.199598 2.504698 3.486186 2.762402 7 H 2.136869 3.072989 2.631461 3.702524 2.442455 8 H 2.133276 2.522784 3.216039 4.119804 3.537262 9 C 2.513874 2.851018 3.530834 4.404828 3.821146 10 H 2.731169 3.165372 3.433750 4.238535 3.620458 11 H 2.714014 2.616175 3.881180 4.583725 4.418605 12 C 3.892450 4.264907 4.872764 5.822251 4.976015 13 H 4.699745 4.957236 5.671988 6.559563 5.810055 14 C 4.469849 4.964413 5.386022 6.411223 5.336122 15 H 4.164541 4.758798 4.997228 6.043407 4.877416 16 H 5.542244 6.013033 6.446098 7.476260 6.349823 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.085817 1.754669 0.000000 9 C 1.544421 2.163929 2.158357 0.000000 10 H 2.153084 2.490141 3.044499 1.086748 0.000000 11 H 2.159947 3.052708 2.505614 1.087890 1.741195 12 C 2.581865 2.835919 2.810579 1.512634 2.127824 13 H 3.534812 3.831432 3.807917 2.188921 2.505220 14 C 2.979390 2.933895 2.901131 2.530785 3.214820 15 H 2.669944 2.444598 2.413463 2.820977 3.565822 16 H 4.052644 3.951744 3.917525 3.500417 4.100515 11 12 13 14 15 11 H 0.000000 12 C 2.124268 0.000000 13 H 2.494844 1.076777 0.000000 14 C 3.218200 1.316119 2.063722 0.000000 15 H 3.575249 2.101021 3.040640 1.072676 0.000000 16 H 4.101979 2.085271 2.391901 1.073382 1.819396 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 -1.834012 0.116401 0.399171 2 1 0 -2.025011 0.833206 1.179811 3 6 0 -2.814762 -0.263157 -0.391438 4 1 0 -3.811922 0.118702 -0.281485 5 1 0 -2.659971 -0.967004 -1.188585 6 6 0 -0.405047 -0.355940 0.285451 7 1 0 -0.331249 -1.129508 -0.470093 8 1 0 -0.087730 -0.781913 1.232476 9 6 0 0.532731 0.815637 -0.079533 10 1 0 0.207878 1.236880 -1.027186 11 1 0 0.420646 1.604216 0.661469 12 6 0 1.999451 0.460199 -0.181806 13 1 0 2.640791 1.288215 -0.431849 14 6 0 2.537055 -0.727593 -0.002077 15 1 0 1.958940 -1.596355 0.246254 16 1 0 3.595135 -0.879713 -0.099420 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5589186 1.5416964 1.4509039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3693101054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690957671 A.U. after 10 cycles Convg = 0.4240D-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 -0.000031493 -0.000314858 -0.000845694 2 1 0.000237615 0.000199847 0.000487887 3 6 -0.000734585 0.000140600 -0.000638191 4 1 0.000185954 0.000068059 0.000291836 5 1 0.000146349 0.000099365 0.000390506 6 6 0.000128888 -0.000462949 -0.000028900 7 1 0.000033042 0.000054331 0.000080858 8 1 0.000078158 -0.000135071 0.000015980 9 6 0.000013756 0.000427368 -0.000241879 10 1 0.000048171 0.000009429 0.000066612 11 1 -0.000065446 0.000020316 0.000096330 12 6 -0.000088397 -0.000008332 0.000007560 13 1 0.000046249 0.000089433 -0.000106899 14 6 -0.000080096 -0.000221395 0.000504834 15 1 0.000054489 0.000078492 -0.000043292 16 1 0.000027345 -0.000044635 -0.000037548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845694 RMS 0.000262546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000537247 RMS 0.000166876 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 4 5 6 DE= -2.88D-05 DEPred=-5.50D-05 R= 5.23D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.2340D+00 3.3833D-01 Trust test= 5.23D-01 RLast= 1.13D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00238 0.00240 0.01261 0.01742 Eigenvalues --- 0.02681 0.02681 0.02724 0.03651 0.03852 Eigenvalues --- 0.04225 0.05296 0.05396 0.08879 0.09790 Eigenvalues --- 0.12564 0.13060 0.15090 0.15959 0.16000 Eigenvalues --- 0.16003 0.16085 0.16560 0.20924 0.22320 Eigenvalues --- 0.22800 0.26123 0.28324 0.28716 0.32824 Eigenvalues --- 0.37074 0.37155 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37241 0.37340 0.37781 Eigenvalues --- 0.54324 0.59455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.77376583D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67388 0.31063 0.01550 Iteration 1 RMS(Cart)= 0.00717917 RMS(Int)= 0.00004899 Iteration 2 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03502 0.00006 0.00000 0.00004 0.00004 2.03507 R2 2.48626 0.00051 0.00032 0.00046 0.00079 2.48705 R3 2.85216 0.00029 -0.00022 0.00150 0.00129 2.85345 R4 2.02847 -0.00003 0.00004 -0.00012 -0.00008 2.02840 R5 2.03073 0.00000 0.00023 -0.00023 0.00000 2.03073 R6 2.04815 0.00000 0.00021 -0.00027 -0.00006 2.04810 R7 2.05190 0.00009 -0.00014 0.00020 0.00006 2.05196 R8 2.91853 -0.00041 -0.00022 -0.00060 -0.00082 2.91772 R9 2.05366 -0.00008 -0.00011 -0.00010 -0.00021 2.05345 R10 2.05581 -0.00010 -0.00001 -0.00024 -0.00025 2.05556 R11 2.85846 0.00018 -0.00101 0.00185 0.00085 2.85931 R12 2.03481 0.00004 0.00028 -0.00021 0.00007 2.03489 R13 2.48710 0.00046 0.00019 0.00053 0.00072 2.48782 R14 2.02706 0.00000 0.00039 -0.00045 -0.00006 2.02700 R15 2.02840 0.00004 0.00003 0.00007 0.00009 2.02849 A1 2.08912 -0.00004 0.00054 -0.00072 -0.00018 2.08894 A2 2.01623 -0.00003 -0.00008 0.00035 0.00028 2.01651 A3 2.17754 0.00007 -0.00038 0.00046 0.00009 2.17764 A4 2.12739 -0.00008 0.00064 -0.00108 -0.00044 2.12695 A5 2.12626 0.00001 0.00051 -0.00061 -0.00010 2.12616 A6 2.02951 0.00008 -0.00117 0.00173 0.00056 2.03007 A7 1.91809 -0.00007 0.00095 -0.00136 -0.00042 1.91767 A8 1.91107 0.00006 0.00129 -0.00122 0.00007 1.91113 A9 1.93402 0.00010 -0.00082 0.00177 0.00095 1.93497 A10 1.88399 -0.00001 -0.00058 0.00030 -0.00028 1.88371 A11 1.91276 0.00003 -0.00036 0.00067 0.00030 1.91307 A12 1.90315 -0.00011 -0.00047 -0.00019 -0.00066 1.90248 A13 1.89506 0.00009 -0.00002 0.00009 0.00007 1.89513 A14 1.90323 0.00007 0.00037 -0.00056 -0.00019 1.90304 A15 2.01141 -0.00041 -0.00167 0.00065 -0.00102 2.01039 A16 1.85687 -0.00003 -0.00185 0.00256 0.00071 1.85758 A17 1.89861 0.00015 0.00155 -0.00125 0.00030 1.89891 A18 1.89261 0.00016 0.00158 -0.00130 0.00028 1.89288 A19 1.99604 -0.00016 -0.00024 -0.00067 -0.00091 1.99513 A20 2.21294 0.00004 -0.00067 0.00117 0.00050 2.21343 A21 2.07421 0.00012 0.00091 -0.00050 0.00041 2.07462 A22 2.14409 -0.00009 -0.00022 -0.00014 -0.00036 2.14373 A23 2.11551 0.00000 0.00105 -0.00127 -0.00022 2.11529 A24 2.02359 0.00009 -0.00084 0.00141 0.00058 2.02416 D1 -0.00437 -0.00013 0.00224 -0.00146 0.00077 -0.00360 D2 3.12834 0.00054 0.01030 0.00354 0.01383 -3.14101 D3 -3.11866 -0.00046 -0.00471 -0.00588 -0.01058 -3.12924 D4 0.01405 0.00020 0.00336 -0.00088 0.00249 0.01653 D5 3.06177 -0.00023 -0.01894 -0.00337 -0.02231 3.03946 D6 0.99517 -0.00022 -0.01958 -0.00218 -0.02177 0.97341 D7 -1.10482 -0.00018 -0.01931 -0.00228 -0.02159 -1.12640 D8 -0.10609 0.00009 -0.01226 0.00087 -0.01139 -0.11749 D9 -2.17269 0.00011 -0.01290 0.00205 -0.01085 -2.18354 D10 2.01050 0.00015 -0.01263 0.00196 -0.01067 1.99984 D11 -1.03570 0.00000 -0.00058 -0.00035 -0.00094 -1.03663 D12 0.98069 0.00005 -0.00259 0.00244 -0.00016 0.98053 D13 3.11332 0.00002 -0.00143 0.00076 -0.00067 3.11265 D14 1.08404 -0.00001 -0.00017 -0.00047 -0.00064 1.08340 D15 3.10043 0.00004 -0.00218 0.00232 0.00014 3.10057 D16 -1.05013 0.00001 -0.00102 0.00065 -0.00037 -1.05050 D17 -3.14039 -0.00007 -0.00136 0.00017 -0.00119 -3.14158 D18 -1.12401 -0.00002 -0.00337 0.00296 -0.00041 -1.12441 D19 1.00862 -0.00004 -0.00220 0.00128 -0.00092 1.00771 D20 -3.13634 0.00001 -0.00100 -0.00181 -0.00281 -3.13915 D21 0.00855 -0.00002 -0.00171 -0.00238 -0.00410 0.00445 D22 1.01458 0.00006 -0.00100 -0.00141 -0.00241 1.01217 D23 -2.12372 0.00003 -0.00171 -0.00199 -0.00370 -2.12742 D24 -0.99802 -0.00006 -0.00048 -0.00309 -0.00356 -1.00158 D25 2.14686 -0.00009 -0.00119 -0.00366 -0.00485 2.14202 D26 -0.00086 -0.00003 -0.00005 -0.00036 -0.00041 -0.00127 D27 3.13932 0.00003 0.00054 0.00038 0.00092 3.14024 D28 -3.13903 -0.00007 -0.00079 -0.00096 -0.00175 -3.14078 D29 0.00116 0.00000 -0.00020 -0.00022 -0.00042 0.00074 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.034939 0.001800 NO RMS Displacement 0.007177 0.001200 NO Predicted change in Energy=-1.303299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709902 3.033257 -0.603832 2 1 0 0.195224 3.411598 -1.048065 3 6 0 -1.764883 3.814241 -0.508076 4 1 0 -1.752742 4.828583 -0.858951 5 1 0 -2.685026 3.472455 -0.070671 6 6 0 -0.658903 1.595010 -0.146796 7 1 0 -1.574287 1.341600 0.375210 8 1 0 0.167709 1.463597 0.544947 9 6 0 -0.466282 0.643070 -1.347050 10 1 0 -1.296617 0.780127 -2.034467 11 1 0 0.432062 0.931738 -1.888221 12 6 0 -0.362255 -0.824704 -0.994578 13 1 0 -0.225838 -1.475463 -1.841594 14 6 0 -0.423877 -1.353249 0.209588 15 1 0 -0.558956 -0.765262 1.096487 16 1 0 -0.340100 -2.413276 0.356488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076911 0.000000 3 C 1.316089 2.072614 0.000000 4 H 2.091840 2.416232 1.073382 0.000000 5 H 2.092432 3.042177 1.074618 1.824725 0.000000 6 C 1.509979 2.200412 2.505734 3.487068 2.763290 7 H 2.137145 3.072747 2.632580 3.703249 2.443992 8 H 2.133946 2.516575 3.220139 4.120945 3.542964 9 C 2.514899 2.862120 3.527970 4.405875 3.815415 10 H 2.732680 3.181700 3.428555 4.240269 3.610097 11 H 2.714796 2.629004 3.878169 4.584557 4.413046 12 C 3.893251 4.273160 4.870715 5.823358 4.971363 13 H 4.700524 4.968938 5.668148 6.560337 5.802213 14 C 4.470446 4.966763 5.386677 6.412698 5.336549 15 H 4.164446 4.755423 5.000073 6.044829 4.882691 16 H 5.542895 6.015688 6.446662 7.477792 6.350037 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 H 1.085848 1.754492 0.000000 9 C 1.543989 2.163747 2.157513 0.000000 10 H 2.152676 2.489758 3.043807 1.086638 0.000000 11 H 2.159328 3.052302 2.504609 1.087758 1.741466 12 C 2.581037 2.835175 2.808438 1.513083 2.128353 13 H 3.533792 3.829932 3.806381 2.188737 2.504288 14 C 2.979005 2.934805 2.897768 2.531839 3.216947 15 H 2.669574 2.447448 2.408329 2.821854 3.568647 16 H 4.052318 3.952551 3.914528 3.501316 4.102367 11 12 13 14 15 11 H 0.000000 12 C 2.124765 0.000000 13 H 2.495921 1.076816 0.000000 14 C 3.217856 1.316500 2.064341 0.000000 15 H 3.573570 2.101137 3.040999 1.072644 0.000000 16 H 4.101716 2.085529 2.392512 1.073432 1.819738 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 -1.834496 0.111262 0.402212 2 1 0 -2.030003 0.807773 1.199950 3 6 0 -2.813877 -0.257275 -0.395964 4 1 0 -3.813511 0.114704 -0.275493 5 1 0 -2.657426 -0.950374 -1.202153 6 6 0 -0.404158 -0.357893 0.283619 7 1 0 -0.330676 -1.127819 -0.475623 8 1 0 -0.084311 -0.788050 1.227933 9 6 0 0.531620 0.816166 -0.076667 10 1 0 0.205607 1.241295 -1.022059 11 1 0 0.419572 1.600699 0.668430 12 6 0 1.998763 0.461374 -0.181700 13 1 0 2.638681 1.290717 -0.431156 14 6 0 2.537978 -0.726366 -0.003674 15 1 0 1.960884 -1.595530 0.245486 16 1 0 3.596202 -0.877025 -0.102272 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5532528 1.5411985 1.4514064 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3453810925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690970259 A.U. after 10 cycles Convg = 0.3602D-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 -0.000017956 -0.000044140 0.000034194 2 1 0.000023521 -0.000011435 -0.000011323 3 6 0.000031966 -0.000015874 0.000125809 4 1 0.000015153 -0.000030166 -0.000051810 5 1 -0.000006541 -0.000023555 -0.000039428 6 6 -0.000026413 -0.000078369 -0.000130989 7 1 -0.000018456 -0.000010649 0.000023001 8 1 0.000025383 0.000040186 0.000017192 9 6 -0.000034016 0.000159738 -0.000019094 10 1 0.000051740 -0.000015801 0.000006407 11 1 -0.000028503 -0.000014226 -0.000009712 12 6 -0.000011266 -0.000032435 0.000147307 13 1 -0.000011434 0.000009653 -0.000025981 14 6 0.000028126 0.000024860 -0.000037669 15 1 -0.000020853 0.000033845 -0.000010007 16 1 -0.000000452 0.000008368 -0.000017897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159738 RMS 0.000048874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198912 RMS 0.000045532 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 4 5 6 7 DE= -1.26D-05 DEPred=-1.30D-05 R= 9.66D-01 SS= 1.41D+00 RLast= 4.70D-02 DXNew= 2.2340D+00 1.4097D-01 Trust test= 9.66D-01 RLast= 4.70D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00240 0.01262 0.01705 Eigenvalues --- 0.02681 0.02683 0.02735 0.03659 0.04049 Eigenvalues --- 0.04483 0.05236 0.05398 0.08849 0.09776 Eigenvalues --- 0.12659 0.13050 0.14897 0.15919 0.16000 Eigenvalues --- 0.16004 0.16078 0.16565 0.20914 0.22127 Eigenvalues --- 0.22755 0.26379 0.28135 0.28845 0.33249 Eigenvalues --- 0.37072 0.37111 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37251 0.37333 0.37950 Eigenvalues --- 0.54332 0.60036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.80472699D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87611 0.07844 0.03443 0.01101 Iteration 1 RMS(Cart)= 0.00125327 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03507 0.00002 -0.00002 0.00007 0.00005 2.03512 R2 2.48705 -0.00007 -0.00004 -0.00007 -0.00011 2.48694 R3 2.85345 -0.00014 -0.00011 -0.00031 -0.00042 2.85303 R4 2.02840 -0.00001 0.00001 -0.00004 -0.00003 2.02837 R5 2.03073 0.00000 0.00003 -0.00004 -0.00001 2.03073 R6 2.04810 0.00003 0.00003 0.00003 0.00006 2.04816 R7 2.05196 0.00003 -0.00004 0.00010 0.00006 2.05201 R8 2.91772 -0.00014 0.00008 -0.00052 -0.00043 2.91728 R9 2.05345 -0.00005 0.00000 -0.00012 -0.00012 2.05333 R10 2.05556 -0.00002 0.00002 -0.00008 -0.00006 2.05550 R11 2.85931 -0.00003 -0.00022 0.00024 0.00003 2.85934 R12 2.03489 0.00001 0.00004 -0.00001 0.00003 2.03492 R13 2.48782 -0.00009 -0.00006 -0.00005 -0.00011 2.48772 R14 2.02700 0.00001 0.00006 -0.00005 0.00001 2.02701 R15 2.02849 -0.00001 -0.00001 -0.00002 -0.00003 2.02847 A1 2.08894 0.00004 0.00009 0.00008 0.00017 2.08911 A2 2.01651 0.00000 0.00001 -0.00003 -0.00002 2.01648 A3 2.17764 -0.00004 -0.00012 -0.00003 -0.00015 2.17749 A4 2.12695 -0.00004 0.00014 -0.00034 -0.00021 2.12674 A5 2.12616 0.00001 0.00007 -0.00004 0.00003 2.12619 A6 2.03007 0.00003 -0.00021 0.00039 0.00018 2.03025 A7 1.91767 0.00001 0.00018 -0.00008 0.00009 1.91777 A8 1.91113 -0.00003 0.00016 -0.00050 -0.00034 1.91079 A9 1.93497 -0.00001 -0.00021 0.00018 -0.00003 1.93494 A10 1.88371 0.00000 -0.00004 0.00009 0.00005 1.88376 A11 1.91307 0.00000 -0.00008 0.00016 0.00008 1.91315 A12 1.90248 0.00003 0.00000 0.00016 0.00015 1.90264 A13 1.89513 0.00007 -0.00002 0.00029 0.00027 1.89540 A14 1.90304 0.00007 0.00006 0.00019 0.00025 1.90329 A15 2.01039 -0.00020 -0.00011 -0.00060 -0.00071 2.00968 A16 1.85758 -0.00004 -0.00029 0.00022 -0.00007 1.85751 A17 1.89891 0.00005 0.00017 -0.00004 0.00013 1.89903 A18 1.89288 0.00006 0.00017 0.00000 0.00017 1.89306 A19 1.99513 0.00001 0.00003 -0.00005 -0.00001 1.99511 A20 2.21343 -0.00006 -0.00012 -0.00003 -0.00016 2.21328 A21 2.07462 0.00006 0.00009 0.00008 0.00017 2.07479 A22 2.14373 -0.00004 0.00001 -0.00018 -0.00018 2.14355 A23 2.11529 0.00000 0.00015 -0.00016 0.00000 2.11529 A24 2.02416 0.00003 -0.00016 0.00034 0.00018 2.02434 D1 -0.00360 0.00004 0.00019 0.00100 0.00119 -0.00240 D2 -3.14101 -0.00004 -0.00045 -0.00034 -0.00079 3.14139 D3 -3.12924 0.00005 0.00106 0.00002 0.00108 -3.12817 D4 0.01653 -0.00003 0.00042 -0.00132 -0.00091 0.01562 D5 3.03946 0.00000 -0.00124 -0.00089 -0.00213 3.03732 D6 0.97341 0.00001 -0.00140 -0.00064 -0.00204 0.97136 D7 -1.12640 0.00000 -0.00136 -0.00062 -0.00199 -1.12839 D8 -0.11749 -0.00001 -0.00208 0.00006 -0.00202 -0.11951 D9 -2.18354 0.00000 -0.00223 0.00031 -0.00193 -2.18547 D10 1.99984 -0.00001 -0.00220 0.00033 -0.00187 1.99796 D11 -1.03663 -0.00003 0.00007 0.00000 0.00007 -1.03656 D12 0.98053 0.00000 -0.00025 0.00052 0.00027 0.98080 D13 3.11265 -0.00001 -0.00005 0.00024 0.00019 3.11284 D14 1.08340 -0.00002 0.00010 0.00012 0.00022 1.08362 D15 3.10057 0.00001 -0.00022 0.00064 0.00042 3.10099 D16 -1.05050 0.00000 -0.00002 0.00037 0.00034 -1.05016 D17 -3.14158 0.00000 0.00001 0.00041 0.00042 -3.14116 D18 -1.12441 0.00003 -0.00032 0.00093 0.00061 -1.12380 D19 1.00771 0.00002 -0.00012 0.00066 0.00054 1.00824 D20 -3.13915 0.00000 0.00015 -0.00050 -0.00034 -3.13949 D21 0.00445 0.00000 0.00024 -0.00046 -0.00023 0.00422 D22 1.01217 0.00000 0.00013 -0.00043 -0.00030 1.01186 D23 -2.12742 0.00001 0.00021 -0.00039 -0.00018 -2.12760 D24 -1.00158 -0.00001 0.00029 -0.00067 -0.00037 -1.00196 D25 2.14202 0.00000 0.00037 -0.00063 -0.00026 2.14176 D26 -0.00127 0.00001 0.00003 0.00037 0.00041 -0.00086 D27 3.14024 0.00000 -0.00006 -0.00002 -0.00008 3.14016 D28 -3.14078 0.00002 0.00012 0.00041 0.00053 -3.14025 D29 0.00074 0.00000 0.00002 0.00002 0.00004 0.00078 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004255 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-3.463262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709395 3.032966 -0.603003 2 1 0 0.196182 3.411970 -1.045813 3 6 0 -1.764904 3.813243 -0.508078 4 1 0 -1.753029 4.827451 -0.859302 5 1 0 -2.685640 3.470442 -0.072729 6 6 0 -0.658323 1.594712 -0.146727 7 1 0 -1.573388 1.341106 0.375813 8 1 0 0.168787 1.463231 0.544457 9 6 0 -0.466480 0.643488 -1.347377 10 1 0 -1.296970 0.780816 -2.034455 11 1 0 0.431684 0.931944 -1.888893 12 6 0 -0.362796 -0.824267 -0.994667 13 1 0 -0.227221 -1.475253 -1.841662 14 6 0 -0.423944 -1.352336 0.209668 15 1 0 -0.558669 -0.763854 1.096297 16 1 0 -0.340566 -2.412337 0.356890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076938 0.000000 3 C 1.316032 2.072688 0.000000 4 H 2.091659 2.416153 1.073367 0.000000 5 H 2.092396 3.042238 1.074615 1.824811 0.000000 6 C 1.509758 2.200218 2.505388 3.486652 2.762942 7 H 2.137044 3.072601 2.632375 3.703023 2.443842 8 H 2.133527 2.515411 3.220178 4.120909 3.543666 9 C 2.514499 2.862613 3.526708 4.404426 3.813275 10 H 2.732485 3.182748 3.427010 4.238422 3.607056 11 H 2.714750 2.629976 3.877310 4.583449 4.411365 12 C 3.892528 4.273262 4.869206 5.821768 4.968913 13 H 4.700086 4.969667 5.666666 6.558750 5.799384 14 C 4.469093 4.965823 5.384843 6.410844 5.334248 15 H 4.162473 4.753519 4.997883 6.042645 4.880562 16 H 5.541547 6.014833 6.444745 7.475874 6.347521 6 7 8 9 10 6 C 0.000000 7 H 1.083840 0.000000 8 H 1.085879 1.754574 0.000000 9 C 1.543759 2.163632 2.157447 0.000000 10 H 2.152630 2.489924 3.043832 1.086576 0.000000 11 H 2.159288 3.052315 2.504510 1.087725 1.741343 12 C 2.580272 2.834183 2.807869 1.513096 2.128411 13 H 3.533178 3.829001 3.805926 2.188750 2.504273 14 C 2.977758 2.933165 2.896693 2.531702 3.216924 15 H 2.667935 2.445324 2.406995 2.821463 3.568291 16 H 4.051054 3.950765 3.913393 3.501206 4.102373 11 12 13 14 15 11 H 0.000000 12 C 2.124880 0.000000 13 H 2.496194 1.076831 0.000000 14 C 3.217762 1.316442 2.064405 0.000000 15 H 3.573218 2.100987 3.040978 1.072647 0.000000 16 H 4.101722 2.085465 2.392615 1.073419 1.819831 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 -1.834094 0.110361 0.402790 2 1 0 -2.030160 0.805089 1.201981 3 6 0 -2.812870 -0.256985 -0.396581 4 1 0 -3.812447 0.115158 -0.276278 5 1 0 -2.655562 -0.947741 -1.204608 6 6 0 -0.403749 -0.357958 0.283795 7 1 0 -0.329949 -1.127768 -0.475583 8 1 0 -0.083799 -0.788111 1.228111 9 6 0 0.531174 0.816542 -0.076296 10 1 0 0.204927 1.241983 -1.021394 11 1 0 0.419243 1.600815 0.669045 12 6 0 1.998241 0.461504 -0.181747 13 1 0 2.638220 1.290758 -0.431404 14 6 0 2.537088 -0.726374 -0.003947 15 1 0 1.959564 -1.595341 0.244916 16 1 0 3.595218 -0.877380 -0.102869 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475522 1.5420664 1.4522815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3726107051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.7233D-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 0.000019241 0.000019461 0.000055421 2 1 -0.000006834 -0.000005190 -0.000015454 3 6 -0.000032298 0.000009603 -0.000044904 4 1 0.000003913 0.000006330 0.000008792 5 1 0.000010163 0.000000977 0.000010704 6 6 0.000002712 -0.000013897 -0.000039081 7 1 0.000003164 -0.000004736 0.000002073 8 1 -0.000001326 -0.000006338 0.000007351 9 6 -0.000007878 0.000035993 0.000027210 10 1 0.000006948 -0.000009555 0.000000224 11 1 -0.000001426 -0.000012513 -0.000003069 12 6 0.000001448 -0.000023941 -0.000009816 13 1 0.000004165 -0.000000918 -0.000003878 14 6 -0.000012486 -0.000000306 0.000007770 15 1 0.000006811 0.000001894 0.000001360 16 1 0.000003683 0.000003137 -0.000004703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055421 RMS 0.000016407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025502 RMS 0.000008133 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.86D-07 DEPred=-3.46D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 5.64D-03 DXMaxT set to 1.33D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00236 0.00242 0.01265 0.01881 Eigenvalues --- 0.02679 0.02704 0.02729 0.03663 0.04061 Eigenvalues --- 0.04614 0.05209 0.05464 0.08805 0.09679 Eigenvalues --- 0.12648 0.13054 0.14670 0.15885 0.16001 Eigenvalues --- 0.16012 0.16103 0.16565 0.20707 0.22165 Eigenvalues --- 0.22679 0.26192 0.27621 0.29963 0.34074 Eigenvalues --- 0.36988 0.37076 0.37186 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37269 0.37326 0.37951 Eigenvalues --- 0.54303 0.60591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.23615671D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86129 0.13382 0.00625 -0.00288 0.00152 Iteration 1 RMS(Cart)= 0.00026755 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 0.00000 -0.00001 0.00001 0.00000 2.03512 R2 2.48694 0.00002 0.00001 0.00001 0.00002 2.48696 R3 2.85303 0.00003 0.00007 -0.00003 0.00004 2.85307 R4 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R5 2.03073 0.00000 0.00000 -0.00001 -0.00001 2.03071 R6 2.04816 0.00000 -0.00001 0.00001 0.00000 2.04816 R7 2.05201 0.00000 -0.00001 0.00003 0.00002 2.05203 R8 2.91728 -0.00001 0.00007 -0.00013 -0.00006 2.91722 R9 2.05333 -0.00001 0.00002 -0.00004 -0.00002 2.05331 R10 2.05550 0.00000 0.00001 -0.00002 -0.00001 2.05549 R11 2.85934 0.00002 0.00000 0.00006 0.00006 2.85939 R12 2.03492 0.00000 0.00000 0.00001 0.00001 2.03492 R13 2.48772 0.00000 0.00001 -0.00002 -0.00001 2.48771 R14 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 A1 2.08911 -0.00001 -0.00003 0.00000 -0.00003 2.08909 A2 2.01648 -0.00001 0.00001 -0.00005 -0.00003 2.01645 A3 2.17749 0.00002 0.00001 0.00004 0.00005 2.17754 A4 2.12674 0.00000 0.00003 -0.00004 -0.00001 2.12673 A5 2.12619 -0.00001 -0.00001 -0.00003 -0.00004 2.12615 A6 2.03025 0.00000 -0.00002 0.00006 0.00005 2.03030 A7 1.91777 0.00000 -0.00002 0.00003 0.00001 1.91778 A8 1.91079 0.00000 0.00004 -0.00005 0.00000 1.91079 A9 1.93494 0.00002 0.00001 0.00007 0.00008 1.93502 A10 1.88376 0.00000 0.00000 -0.00006 -0.00006 1.88370 A11 1.91315 -0.00001 -0.00001 -0.00001 -0.00002 1.91313 A12 1.90264 -0.00001 -0.00002 0.00001 -0.00001 1.90263 A13 1.89540 0.00000 -0.00004 0.00011 0.00007 1.89548 A14 1.90329 0.00001 -0.00004 0.00012 0.00009 1.90338 A15 2.00968 0.00002 0.00011 -0.00010 0.00001 2.00969 A16 1.85751 0.00000 0.00002 -0.00003 -0.00001 1.85750 A17 1.89903 -0.00001 -0.00003 -0.00004 -0.00007 1.89896 A18 1.89306 -0.00001 -0.00003 -0.00006 -0.00010 1.89296 A19 1.99511 0.00000 0.00000 0.00000 0.00000 1.99512 A20 2.21328 0.00000 0.00003 -0.00006 -0.00003 2.21325 A21 2.07479 0.00000 -0.00003 0.00005 0.00002 2.07482 A22 2.14355 0.00000 0.00003 -0.00003 0.00000 2.14355 A23 2.11529 -0.00001 -0.00001 -0.00004 -0.00004 2.11525 A24 2.02434 0.00000 -0.00002 0.00006 0.00004 2.02439 D1 -0.00240 -0.00002 -0.00018 -0.00044 -0.00062 -0.00302 D2 3.14139 0.00001 -0.00003 0.00001 -0.00002 3.14137 D3 -3.12817 0.00000 -0.00001 0.00001 0.00001 -3.12816 D4 0.01562 0.00002 0.00015 0.00046 0.00061 0.01623 D5 3.03732 0.00001 0.00024 0.00044 0.00068 3.03800 D6 0.97136 0.00001 0.00023 0.00052 0.00075 0.97211 D7 -1.12839 0.00001 0.00022 0.00050 0.00072 -1.12768 D8 -0.11951 -0.00001 0.00007 0.00001 0.00008 -0.11943 D9 -2.18547 0.00000 0.00005 0.00009 0.00015 -2.18532 D10 1.99796 0.00000 0.00005 0.00006 0.00011 1.99807 D11 -1.03656 0.00000 0.00000 -0.00016 -0.00015 -1.03672 D12 0.98080 0.00000 -0.00001 -0.00007 -0.00008 0.98072 D13 3.11284 0.00000 -0.00001 -0.00012 -0.00013 3.11271 D14 1.08362 0.00000 -0.00002 -0.00008 -0.00010 1.08352 D15 3.10099 0.00001 -0.00003 0.00001 -0.00002 3.10096 D16 -1.05016 0.00000 -0.00003 -0.00005 -0.00007 -1.05023 D17 -3.14116 -0.00001 -0.00004 -0.00015 -0.00019 -3.14136 D18 -1.12380 0.00000 -0.00005 -0.00006 -0.00011 -1.12391 D19 1.00824 -0.00001 -0.00005 -0.00012 -0.00017 1.00808 D20 -3.13949 0.00000 0.00006 -0.00022 -0.00016 -3.13965 D21 0.00422 0.00000 0.00005 -0.00037 -0.00031 0.00391 D22 1.01186 -0.00001 0.00005 -0.00026 -0.00021 1.01165 D23 -2.12760 -0.00001 0.00005 -0.00041 -0.00036 -2.12797 D24 -1.00196 0.00001 0.00006 -0.00017 -0.00011 -1.00207 D25 2.14176 0.00000 0.00005 -0.00032 -0.00027 2.14149 D26 -0.00086 0.00000 -0.00006 -0.00003 -0.00008 -0.00095 D27 3.14016 0.00000 0.00000 0.00018 0.00018 3.14034 D28 -3.14025 -0.00001 -0.00006 -0.00018 -0.00024 -3.14049 D29 0.00078 0.00000 0.00000 0.00003 0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.634883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.316 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5438 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6974 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.536 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7609 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8217 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3248 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.88 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4803 -DE/DX = 0.0 ! ! A9 A(1,6,9) 110.8637 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9312 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6155 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0132 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5986 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0506 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1462 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4274 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8065 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4642 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3116 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8115 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8166 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1971 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9864 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1377 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9883 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2307 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.8952 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 174.0258 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 55.6551 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.6521 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -6.8473 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -125.218 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.4748 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -59.3908 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 56.1958 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 178.3527 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.0869 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.6735 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -60.1696 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9755 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.3889 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.768 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8797 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.242 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.9755 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.9028 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.4079 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.7138 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0495 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.918 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9229 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709395 3.032966 -0.603003 2 1 0 0.196182 3.411970 -1.045813 3 6 0 -1.764904 3.813243 -0.508078 4 1 0 -1.753029 4.827451 -0.859302 5 1 0 -2.685640 3.470442 -0.072729 6 6 0 -0.658323 1.594712 -0.146727 7 1 0 -1.573388 1.341106 0.375813 8 1 0 0.168787 1.463231 0.544457 9 6 0 -0.466480 0.643488 -1.347377 10 1 0 -1.296970 0.780816 -2.034455 11 1 0 0.431684 0.931944 -1.888893 12 6 0 -0.362796 -0.824267 -0.994667 13 1 0 -0.227221 -1.475253 -1.841662 14 6 0 -0.423944 -1.352336 0.209668 15 1 0 -0.558669 -0.763854 1.096297 16 1 0 -0.340566 -2.412337 0.356890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076938 0.000000 3 C 1.316032 2.072688 0.000000 4 H 2.091659 2.416153 1.073367 0.000000 5 H 2.092396 3.042238 1.074615 1.824811 0.000000 6 C 1.509758 2.200218 2.505388 3.486652 2.762942 7 H 2.137044 3.072601 2.632375 3.703023 2.443842 8 H 2.133527 2.515411 3.220178 4.120909 3.543666 9 C 2.514499 2.862613 3.526708 4.404426 3.813275 10 H 2.732485 3.182748 3.427010 4.238422 3.607056 11 H 2.714750 2.629976 3.877310 4.583449 4.411365 12 C 3.892528 4.273262 4.869206 5.821768 4.968913 13 H 4.700086 4.969667 5.666666 6.558750 5.799384 14 C 4.469093 4.965823 5.384843 6.410844 5.334248 15 H 4.162473 4.753519 4.997883 6.042645 4.880562 16 H 5.541547 6.014833 6.444745 7.475874 6.347521 6 7 8 9 10 6 C 0.000000 7 H 1.083840 0.000000 8 H 1.085879 1.754574 0.000000 9 C 1.543759 2.163632 2.157447 0.000000 10 H 2.152630 2.489924 3.043832 1.086576 0.000000 11 H 2.159288 3.052315 2.504510 1.087725 1.741343 12 C 2.580272 2.834183 2.807869 1.513096 2.128411 13 H 3.533178 3.829001 3.805926 2.188750 2.504273 14 C 2.977758 2.933165 2.896693 2.531702 3.216924 15 H 2.667935 2.445324 2.406995 2.821463 3.568291 16 H 4.051054 3.950765 3.913393 3.501206 4.102373 11 12 13 14 15 11 H 0.000000 12 C 2.124880 0.000000 13 H 2.496194 1.076831 0.000000 14 C 3.217762 1.316442 2.064405 0.000000 15 H 3.573218 2.100987 3.040978 1.072647 0.000000 16 H 4.101722 2.085465 2.392615 1.073419 1.819831 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 -1.834094 0.110361 0.402790 2 1 0 -2.030160 0.805089 1.201981 3 6 0 -2.812870 -0.256985 -0.396581 4 1 0 -3.812447 0.115158 -0.276278 5 1 0 -2.655562 -0.947741 -1.204608 6 6 0 -0.403749 -0.357958 0.283795 7 1 0 -0.329949 -1.127768 -0.475583 8 1 0 -0.083799 -0.788111 1.228111 9 6 0 0.531174 0.816542 -0.076296 10 1 0 0.204927 1.241983 -1.021394 11 1 0 0.419243 1.600815 0.669045 12 6 0 1.998241 0.461504 -0.181747 13 1 0 2.638220 1.290758 -0.431404 14 6 0 2.537088 -0.726374 -0.003947 15 1 0 1.959564 -1.595341 0.244916 16 1 0 3.595218 -0.877380 -0.102869 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475522 1.5420664 1.4522815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16970 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05219 -0.97379 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65815 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30168 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34888 0.37021 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40317 0.42078 0.51828 0.52924 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89736 0.92707 Alpha virt. eigenvalues -- 0.96653 0.97537 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07813 1.09912 1.11736 1.12617 1.13442 Alpha virt. eigenvalues -- 1.17592 1.20391 1.29483 1.33207 1.33784 Alpha virt. eigenvalues -- 1.36372 1.39250 1.39777 1.40964 1.43591 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62181 1.63103 1.67516 Alpha virt. eigenvalues -- 1.73418 1.76183 1.99737 2.08585 2.22878 Alpha virt. eigenvalues -- 2.62219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262853 0.398018 0.545333 -0.051234 -0.054687 0.281971 2 H 0.398018 0.459665 -0.041036 -0.002104 0.002307 -0.040217 3 C 0.545333 -0.041036 5.196004 0.395944 0.399762 -0.080907 4 H -0.051234 -0.002104 0.395944 0.466405 -0.021593 0.002644 5 H -0.054687 0.002307 0.399762 -0.021593 0.468385 -0.001942 6 C 0.281971 -0.040217 -0.080907 0.002644 -0.001942 5.442622 7 H -0.048447 0.002179 0.001750 0.000056 0.002215 0.391879 8 H -0.046795 -0.000629 0.001046 -0.000061 0.000060 0.385763 9 C -0.087259 -0.000211 0.000864 -0.000070 0.000070 0.243075 10 H 0.000278 0.000202 0.000937 -0.000011 0.000070 -0.043922 11 H -0.000282 0.001520 0.000221 0.000000 0.000004 -0.044987 12 C 0.003912 -0.000039 -0.000027 0.000001 -0.000002 -0.065715 13 H -0.000037 0.000000 0.000000 0.000000 0.000000 0.002252 14 C -0.000019 0.000000 0.000000 0.000000 0.000000 -0.005003 15 H 0.000034 0.000000 -0.000001 0.000000 0.000000 0.000924 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.048447 -0.046795 -0.087259 0.000278 -0.000282 0.003912 2 H 0.002179 -0.000629 -0.000211 0.000202 0.001520 -0.000039 3 C 0.001750 0.001046 0.000864 0.000937 0.000221 -0.000027 4 H 0.000056 -0.000061 -0.000070 -0.000011 0.000000 0.000001 5 H 0.002215 0.000060 0.000070 0.000070 0.000004 -0.000002 6 C 0.391879 0.385763 0.243075 -0.043922 -0.044987 -0.065715 7 H 0.492981 -0.024280 -0.042658 -0.002018 0.003087 -0.000167 8 H -0.024280 0.505905 -0.049081 0.003377 -0.001963 0.000402 9 C -0.042658 -0.049081 5.454887 0.381410 0.384063 0.270197 10 H -0.002018 0.003377 0.381410 0.503661 -0.027951 -0.046837 11 H 0.003087 -0.001963 0.384063 -0.027951 0.515696 -0.048983 12 C -0.000167 0.000402 0.270197 -0.046837 -0.048983 5.243231 13 H -0.000008 -0.000012 -0.041553 -0.000702 -0.000781 0.403692 14 C 0.000923 0.000795 -0.070857 0.000888 0.001088 0.546101 15 H 0.000386 0.000505 -0.002890 0.000057 0.000055 -0.051097 16 H -0.000016 -0.000017 0.002538 -0.000050 -0.000052 -0.051174 13 14 15 16 1 C -0.000037 -0.000019 0.000034 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.005003 0.000924 0.000052 7 H -0.000008 0.000923 0.000386 -0.000016 8 H -0.000012 0.000795 0.000505 -0.000017 9 C -0.041553 -0.070857 -0.002890 0.002538 10 H -0.000702 0.000888 0.000057 -0.000050 11 H -0.000781 0.001088 0.000055 -0.000052 12 C 0.403692 0.546101 -0.051097 -0.051174 13 H 0.461664 -0.044313 0.002226 -0.002687 14 C -0.044313 5.208908 0.398957 0.397240 15 H 0.002226 0.398957 0.464376 -0.022206 16 H -0.002687 0.397240 -0.022206 0.465273 Mulliken atomic charges: 1 1 C -0.203638 2 H 0.220345 3 C -0.419892 4 H 0.210023 5 H 0.205351 6 C -0.468489 7 H 0.222137 8 H 0.224986 9 C -0.442526 10 H 0.230610 11 H 0.219267 12 C -0.203494 13 H 0.220259 14 C -0.434708 15 H 0.208672 16 H 0.211098 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016706 3 C -0.004518 6 C -0.021366 9 C 0.007351 12 C 0.016765 14 C -0.014939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0280 Y= 0.2909 Z= 0.0433 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4146 YY= -38.1424 ZZ= -40.2029 XY= -0.2816 XZ= -0.0043 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7776 ZZ= -1.2830 XY= -0.2816 XZ= -0.0043 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5995 YYY= 0.0918 ZZZ= 0.7318 XYY= 4.5103 XXY= 2.5091 XXZ= -3.7597 XZZ= -4.2740 YZZ= 0.6308 YYZ= -0.0369 XYZ= -5.0289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9393 YYYY= -142.4302 ZZZZ= -81.5581 XXXY= -13.3006 XXXZ= 0.6442 YYYX= -0.3584 YYYZ= 1.4718 ZZZX= 1.0818 ZZZY= 1.8014 XXYY= -182.6037 XXZZ= -185.1035 YYZZ= -35.7254 XXYZ= 5.6809 YYXZ= 0.7670 ZZXY= 1.9123 N-N= 2.153726107051D+02 E-N=-9.689128252299D+02 KE= 2.312799115552D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Anti_4||0,1|C,-0.709395 1425,3.0329658154,-0.6030034071|H,0.1961823067,3.4119695591,-1.0458129 919|C,-1.7649036424,3.813242546,-0.5080783119|H,-1.7530289421,4.827450 6552,-0.8593024689|H,-2.6856403425,3.4704415703,-0.0727289868|C,-0.658 3231266,1.5947124458,-0.1467266603|H,-1.5733884834,1.3411062622,0.3758 130777|H,0.1687866929,1.4632307358,0.5444566203|C,-0.466480446,0.64348 80716,-1.3473772455|H,-1.296970225,0.7808161956,-2.0344545624|H,0.4316 844316,0.9319436084,-1.8888931868|C,-0.3627956758,-0.8242669812,-0.994 6673222|H,-0.2272207758,-1.4752532727,-1.8416624851|C,-0.4239442651,-1 .3523359206,0.2096684739|H,-0.5586688279,-0.7638543031,1.0962965602|H, -0.3405661462,-2.4123365579,0.3568897468||Version=IA32W-G09RevB.01|Sta te=1-A|HF=-231.6909705|RMSD=7.233e-009|RMSF=1.641e-005|Dipole=0.050901 1,-0.0036039,-0.1044315|Quadrupole=-0.4613709,0.3418461,0.1195248,-0.1 394089,-0.8848147,-0.3990866|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 13:50:14 2011.