Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\IRC\IRC_opt.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.06673 1.02197 -0.45488 H 2.61433 1.83333 -0.01454 H 1.98754 1.02715 -1.5269 C 0.7302 -1.08999 -0.26237 H 0.72541 -1.06646 -1.34699 H 1.20576 -2.01832 0.04276 H 1.61518 0.1085 1.35032 C 1.51905 0.07608 0.27775 C -0.73093 -1.08951 0.26235 H -1.20711 -2.01751 -0.04279 H -0.72612 -1.06599 1.34698 C -2.06605 1.02335 0.45489 H -1.98685 1.02846 1.52691 H -2.6131 1.83507 0.01457 H -1.6151 0.10959 -1.35032 C -1.519 0.0771 -0.27774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,8) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0849 estimate D2E/DX2 ! ! R5 R(4,6) 1.0868 estimate D2E/DX2 ! ! R6 R(4,8) 1.5079 estimate D2E/DX2 ! ! R7 R(4,9) 1.5525 estimate D2E/DX2 ! ! R8 R(7,8) 1.0774 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,16) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.075 estimate D2E/DX2 ! ! R13 R(12,14) 1.0733 estimate D2E/DX2 ! ! R14 R(12,16) 1.3158 estimate D2E/DX2 ! ! R15 R(15,16) 1.0774 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3001 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8254 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.8742 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.5276 estimate D2E/DX2 ! ! A5 A(5,4,8) 110.0988 estimate D2E/DX2 ! ! A6 A(5,4,9) 109.4956 estimate D2E/DX2 ! ! A7 A(6,4,8) 109.3343 estimate D2E/DX2 ! ! A8 A(6,4,9) 108.4946 estimate D2E/DX2 ! ! A9 A(8,4,9) 111.7808 estimate D2E/DX2 ! ! A10 A(1,8,4) 125.0449 estimate D2E/DX2 ! ! A11 A(1,8,7) 119.7051 estimate D2E/DX2 ! ! A12 A(4,8,7) 115.2484 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4946 estimate D2E/DX2 ! ! A14 A(4,9,11) 109.4956 estimate D2E/DX2 ! ! A15 A(4,9,16) 111.7808 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5275 estimate D2E/DX2 ! ! A17 A(10,9,16) 109.3343 estimate D2E/DX2 ! ! A18 A(11,9,16) 110.0988 estimate D2E/DX2 ! ! A19 A(13,12,14) 116.3 estimate D2E/DX2 ! ! A20 A(13,12,16) 121.8742 estimate D2E/DX2 ! ! A21 A(14,12,16) 121.8254 estimate D2E/DX2 ! ! A22 A(9,16,12) 125.0449 estimate D2E/DX2 ! ! A23 A(9,16,15) 115.2484 estimate D2E/DX2 ! ! A24 A(12,16,15) 119.7052 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 179.6635 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 0.1322 estimate D2E/DX2 ! ! D3 D(3,1,8,4) -0.1016 estimate D2E/DX2 ! ! D4 D(3,1,8,7) -179.6329 estimate D2E/DX2 ! ! D5 D(5,4,8,1) 3.1006 estimate D2E/DX2 ! ! D6 D(5,4,8,7) -177.3494 estimate D2E/DX2 ! ! D7 D(6,4,8,1) 121.0216 estimate D2E/DX2 ! ! D8 D(6,4,8,7) -59.4285 estimate D2E/DX2 ! ! D9 D(9,4,8,1) -118.8315 estimate D2E/DX2 ! ! D10 D(9,4,8,7) 60.7184 estimate D2E/DX2 ! ! D11 D(5,4,9,10) 65.5522 estimate D2E/DX2 ! ! D12 D(5,4,9,11) -177.3636 estimate D2E/DX2 ! ! D13 D(5,4,9,16) -55.0854 estimate D2E/DX2 ! ! D14 D(6,4,9,10) -51.5321 estimate D2E/DX2 ! ! D15 D(6,4,9,11) 65.5521 estimate D2E/DX2 ! ! D16 D(6,4,9,16) -172.1697 estimate D2E/DX2 ! ! D17 D(8,4,9,10) -172.1696 estimate D2E/DX2 ! ! D18 D(8,4,9,11) -55.0854 estimate D2E/DX2 ! ! D19 D(8,4,9,16) 67.1928 estimate D2E/DX2 ! ! D20 D(4,9,16,12) -118.8315 estimate D2E/DX2 ! ! D21 D(4,9,16,15) 60.7184 estimate D2E/DX2 ! ! D22 D(10,9,16,12) 121.0216 estimate D2E/DX2 ! ! D23 D(10,9,16,15) -59.4285 estimate D2E/DX2 ! ! D24 D(11,9,16,12) 3.1007 estimate D2E/DX2 ! ! D25 D(11,9,16,15) -177.3495 estimate D2E/DX2 ! ! D26 D(13,12,16,9) -0.1016 estimate D2E/DX2 ! ! D27 D(13,12,16,15) -179.6329 estimate D2E/DX2 ! ! D28 D(14,12,16,9) 179.6636 estimate D2E/DX2 ! ! D29 D(14,12,16,15) 0.1324 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 2.066734 1.021973 -0.454876 2 1 0 2.614326 1.833327 -0.014544 3 1 0 1.987535 1.027154 -1.526901 4 6 0 0.730202 -1.089993 -0.262368 5 1 0 0.725405 -1.066457 -1.346989 6 1 0 1.205763 -2.018316 0.042758 7 1 0 1.615176 0.108498 1.350319 8 6 0 1.519053 0.076081 0.277745 9 6 0 -0.730929 -1.089509 0.262353 10 1 0 -1.207109 -2.017511 -0.042785 11 1 0 -0.726116 -1.065991 1.346975 12 6 0 -2.066051 1.023346 0.454890 13 1 0 -1.986849 1.028460 1.526914 14 1 0 -2.613103 1.835070 0.014569 15 1 0 -1.615103 0.109593 -1.350317 16 6 0 -1.519002 0.077098 -0.277744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073333 0.000000 3 H 1.074959 1.824830 0.000000 4 C 2.506746 3.486709 2.768075 0.000000 5 H 2.637531 3.708393 2.451234 1.084887 0.000000 6 H 3.198792 4.101523 3.514240 1.086758 1.751621 7 H 2.072938 2.415820 3.043185 2.195522 3.073708 8 C 1.315827 2.091165 2.093027 1.507891 2.138932 9 C 3.577666 4.450885 3.882234 1.552494 2.170581 10 H 4.486238 5.425230 4.656000 2.159092 2.517948 11 H 3.925082 4.627994 4.472619 2.170581 3.060123 12 C 4.231736 4.773088 4.512103 3.577666 3.925082 13 H 4.512102 4.918812 5.012137 3.882234 4.472619 14 H 4.773089 5.227510 4.918814 4.450885 4.627995 15 H 3.897458 4.758531 3.721841 2.850104 2.619367 16 C 3.712367 4.498668 3.841719 2.534020 2.736488 6 7 8 9 10 6 H 0.000000 7 H 2.529955 0.000000 8 C 2.130697 1.077360 0.000000 9 C 2.159092 2.850105 2.534020 0.000000 10 H 2.414388 3.798150 3.452220 1.086759 0.000000 11 H 2.517948 2.619367 2.736488 1.084888 1.751621 12 C 4.486238 3.897457 3.712366 2.506746 3.198792 13 H 4.656000 3.721841 3.841718 2.768076 3.514241 14 H 5.425230 4.758532 4.498668 3.486709 4.101523 15 H 3.798150 4.210480 3.531946 2.195521 2.529955 16 C 3.452220 3.531947 3.088421 1.507891 2.130697 11 12 13 14 15 11 H 0.000000 12 C 2.637531 0.000000 13 H 2.451235 1.074958 0.000000 14 H 3.708393 1.073333 1.824829 0.000000 15 H 3.073708 2.072938 3.043184 2.415820 0.000000 16 C 2.138933 1.315827 2.093027 2.091165 1.077360 16 16 C 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 -2.105848 -1.025098 -0.205672 2 1 0 -2.596863 -1.836638 0.296675 3 1 0 -2.154821 -1.030246 -1.279502 4 6 0 -0.756602 1.087312 -0.173531 5 1 0 -0.880941 1.063785 -1.251012 6 1 0 -1.192767 2.015474 0.186078 7 1 0 -1.442918 -0.111485 1.532978 8 6 0 -1.475165 -0.079029 0.456590 9 6 0 0.756602 1.087312 0.173531 10 1 0 1.192767 2.015475 -0.186077 11 1 0 0.880941 1.063785 1.251013 12 6 0 2.105848 -1.025099 0.205672 13 1 0 2.154821 -1.030247 1.279501 14 1 0 2.596864 -1.836637 -0.296676 15 1 0 1.442918 -0.111484 -1.532978 16 6 0 1.475165 -0.079028 -0.456590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325518 2.2748823 1.8234118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2358529428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691578715 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.396277 0.399826 -0.078620 0.001886 0.000915 2 H 0.396277 0.467699 -0.021811 0.002621 0.000054 -0.000063 3 H 0.399826 -0.021811 0.471516 -0.002003 0.002350 0.000067 4 C -0.078620 0.002621 -0.002003 5.459646 0.391173 0.387635 5 H 0.001886 0.000054 0.002350 0.391173 0.500305 -0.023300 6 H 0.000915 -0.000063 0.000067 0.387635 -0.023300 0.504489 7 H -0.040426 -0.002170 0.002328 -0.041344 0.002264 -0.000442 8 C 0.548311 -0.051179 -0.054759 0.268846 -0.049949 -0.048455 9 C 0.000742 -0.000071 -0.000006 0.246643 -0.041275 -0.044728 10 H -0.000048 0.000001 0.000000 -0.044728 -0.000989 -0.001539 11 H 0.000118 0.000000 0.000006 -0.041275 0.002894 -0.000989 12 C -0.000011 0.000009 0.000002 0.000742 0.000118 -0.000048 13 H 0.000002 0.000000 0.000000 -0.000006 0.000006 0.000000 14 H 0.000009 0.000000 0.000000 -0.000071 0.000000 0.000001 15 H 0.000025 0.000000 0.000032 -0.000211 0.001932 -0.000032 16 C 0.000819 0.000007 0.000060 -0.091709 -0.001501 0.003914 7 8 9 10 11 12 1 C -0.040426 0.548311 0.000742 -0.000048 0.000118 -0.000011 2 H -0.002170 -0.051179 -0.000071 0.000001 0.000000 0.000009 3 H 0.002328 -0.054759 -0.000006 0.000000 0.000006 0.000002 4 C -0.041344 0.268846 0.246643 -0.044728 -0.041275 0.000742 5 H 0.002264 -0.049949 -0.041275 -0.000989 0.002894 0.000118 6 H -0.000442 -0.048455 -0.044728 -0.001539 -0.000989 -0.000048 7 H 0.462424 0.398272 -0.000211 -0.000032 0.001932 0.000025 8 C 0.398272 5.267898 -0.091709 0.003914 -0.001501 0.000819 9 C -0.000211 -0.091709 5.459646 0.387635 0.391173 -0.078620 10 H -0.000032 0.003914 0.387635 0.504489 -0.023300 0.000915 11 H 0.001932 -0.001501 0.391173 -0.023300 0.500305 0.001886 12 C 0.000025 0.000819 -0.078620 0.000915 0.001886 5.185861 13 H 0.000032 0.000060 -0.002003 0.000067 0.002350 0.399826 14 H 0.000000 0.000007 0.002621 -0.000063 0.000054 0.396277 15 H 0.000013 0.000144 -0.041344 -0.000442 0.002264 -0.040426 16 C 0.000144 0.001074 0.268845 -0.048455 -0.049949 0.548311 13 14 15 16 1 C 0.000002 0.000009 0.000025 0.000819 2 H 0.000000 0.000000 0.000000 0.000007 3 H 0.000000 0.000000 0.000032 0.000060 4 C -0.000006 -0.000071 -0.000211 -0.091709 5 H 0.000006 0.000000 0.001932 -0.001501 6 H 0.000000 0.000001 -0.000032 0.003914 7 H 0.000032 0.000000 0.000013 0.000144 8 C 0.000060 0.000007 0.000144 0.001074 9 C -0.002003 0.002621 -0.041344 0.268845 10 H 0.000067 -0.000063 -0.000442 -0.048455 11 H 0.002350 0.000054 0.002264 -0.049949 12 C 0.399826 0.396277 -0.040426 0.548311 13 H 0.471516 -0.021811 0.002328 -0.054759 14 H -0.021811 0.467700 -0.002170 -0.051179 15 H 0.002328 -0.002170 0.462424 0.398272 16 C -0.054759 -0.051179 0.398272 5.267897 Mulliken atomic charges: 1 1 C -0.415686 2 H 0.208624 3 H 0.202393 4 C -0.457339 5 H 0.214034 6 H 0.222574 7 H 0.217191 8 C -0.191791 9 C -0.457339 10 H 0.222574 11 H 0.214034 12 C -0.415686 13 H 0.202393 14 H 0.208624 15 H 0.217191 16 C -0.191792 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004669 4 C -0.020731 8 C 0.025400 9 C -0.020731 12 C -0.004668 16 C 0.025400 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0073 YY= -38.1958 ZZ= -36.2615 XY= 0.0000 XZ= 0.0926 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1858 YY= 0.6257 ZZ= 2.5600 XY= 0.0000 XZ= 0.0926 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8837 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7073 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8264 YYYY= -258.8067 ZZZZ= -93.3984 XXXY= -0.0001 XXXZ= 1.9586 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8186 ZZZY= 0.0000 XXYY= -133.4784 XXZZ= -116.6345 YYZZ= -61.2694 XXYZ= 0.0000 YYXZ= -3.0790 ZZXY= 0.0000 N-N= 2.192358529428D+02 E-N=-9.767330039823D+02 KE= 2.312753300015D+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 0.000027578 -0.000378040 -0.000028564 2 1 0.000012537 -0.000007773 -0.000029036 3 1 0.000039741 -0.000076243 0.000340660 4 6 0.000017121 -0.000000118 0.000031335 5 1 0.000009094 -0.000001730 0.000039827 6 1 -0.000015179 0.000029927 0.000000453 7 1 -0.000028365 0.000063938 -0.000328831 8 6 0.000154558 0.000370004 -0.000098505 9 6 -0.000017077 -0.000000446 -0.000030749 10 1 0.000015219 0.000030104 -0.000000445 11 1 -0.000009097 -0.000001710 -0.000040290 12 6 -0.000027965 -0.000378455 0.000027559 13 1 -0.000039644 -0.000076243 -0.000339871 14 1 -0.000012487 -0.000007632 0.000028953 15 1 0.000028253 0.000064001 0.000328409 16 6 -0.000154287 0.000370416 0.000099094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378455 RMS 0.000152272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772854 RMS 0.000213877 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23618076D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652272 RMS(Int)= 0.00022621 Iteration 2 RMS(Cart)= 0.00033128 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R2 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R3 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R4 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R5 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R6 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R7 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R8 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R9 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R10 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R13 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R14 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R15 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A11 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A12 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A13 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A14 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A15 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A18 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A19 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A20 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A21 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A22 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A23 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A24 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 D1 3.13572 0.00007 0.00000 0.00373 0.00373 3.13945 D2 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D5 0.05412 -0.00006 0.00000 -0.02083 -0.02083 0.03329 D6 -3.09533 0.00005 0.00000 -0.01452 -0.01452 -3.10985 D7 2.11222 -0.00022 0.00000 -0.02268 -0.02268 2.08954 D8 -1.03722 -0.00011 0.00000 -0.01637 -0.01637 -1.05360 D9 -2.07400 -0.00027 0.00000 -0.02389 -0.02389 -2.09789 D10 1.05974 -0.00016 0.00000 -0.01758 -0.01758 1.04216 D11 1.14410 -0.00006 0.00000 -0.01775 -0.01776 1.12635 D12 -3.09558 -0.00018 0.00000 -0.01952 -0.01952 -3.11510 D13 -0.96142 -0.00009 0.00000 -0.01731 -0.01731 -0.97873 D14 -0.89940 0.00006 0.00000 -0.01599 -0.01599 -0.91539 D15 1.14410 -0.00006 0.00000 -0.01775 -0.01776 1.12635 D16 -3.00493 0.00003 0.00000 -0.01554 -0.01554 -3.02047 D17 -3.00493 0.00003 0.00000 -0.01555 -0.01554 -3.02047 D18 -0.96142 -0.00009 0.00000 -0.01731 -0.01731 -0.97873 D19 1.17274 -0.00001 0.00000 -0.01510 -0.01510 1.15764 D20 -2.07400 -0.00027 0.00000 -0.02389 -0.02389 -2.09789 D21 1.05974 -0.00016 0.00000 -0.01758 -0.01758 1.04216 D22 2.11223 -0.00022 0.00000 -0.02268 -0.02268 2.08954 D23 -1.03722 -0.00011 0.00000 -0.01637 -0.01637 -1.05360 D24 0.05412 -0.00006 0.00000 -0.02083 -0.02083 0.03329 D25 -3.09533 0.00005 0.00000 -0.01452 -0.01452 -3.10985 D26 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D27 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D28 3.13572 0.00007 0.00000 0.00373 0.00372 3.13945 D29 0.00231 -0.00004 0.00000 -0.00285 -0.00285 -0.00054 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082604 0.001800 NO RMS Displacement 0.026460 0.001200 NO Predicted change in Energy=-2.637808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090667 1.011484 -0.468428 2 1 0 2.639704 1.825378 -0.034671 3 1 0 2.031226 0.995297 -1.541123 4 6 0 0.731415 -1.083847 -0.259630 5 1 0 0.731510 -1.070299 -1.344373 6 1 0 1.206061 -2.009252 0.055450 7 1 0 1.600171 0.137205 1.344971 8 6 0 1.519952 0.086274 0.272289 9 6 0 -0.732138 -1.083362 0.259616 10 1 0 -1.207401 -2.008447 -0.055477 11 1 0 -0.732223 -1.069829 1.344359 12 6 0 -2.089992 1.012872 0.468441 13 1 0 -2.030561 0.996631 1.541137 14 1 0 -2.638485 1.827138 0.034695 15 1 0 -1.600079 0.138290 -1.344969 16 6 0 -1.519894 0.087291 -0.272288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.074463 1.824467 0.000000 4 C 2.506307 3.486511 2.766689 0.000000 5 H 2.635983 3.706948 2.448399 1.084827 0.000000 6 H 3.190897 4.094856 3.501037 1.086710 1.751096 7 H 2.072044 2.415361 3.041656 2.195552 3.073306 8 C 1.315443 2.091065 2.091934 1.507949 2.138433 9 C 3.589799 4.462812 3.898675 1.552935 2.171455 10 H 4.490853 5.431285 4.660292 2.157677 2.510129 11 H 3.948008 4.653368 4.497489 2.171455 3.061339 12 C 4.284347 4.825278 4.585095 3.589799 3.948008 13 H 4.585094 4.998136 5.098867 3.898675 4.497488 14 H 4.825277 5.278645 4.998136 4.462812 4.653368 15 H 3.892608 4.747516 3.736217 2.847358 2.626213 16 C 3.732124 4.514384 3.878772 2.537739 2.749218 6 7 8 9 10 6 H 0.000000 7 H 2.534850 0.000000 8 C 2.129971 1.076883 0.000000 9 C 2.157677 2.847358 2.537739 0.000000 10 H 2.416009 3.800991 3.454524 1.086710 0.000000 11 H 2.510129 2.626212 2.749218 1.084827 1.751096 12 C 4.490853 3.892607 3.732124 2.506307 3.190897 13 H 4.660292 3.736215 3.878771 2.766689 3.501037 14 H 5.431285 4.747515 4.514383 3.486511 4.094856 15 H 3.800991 4.180595 3.514658 2.195552 2.534850 16 C 3.454524 3.514658 3.088240 1.507949 2.129971 11 12 13 14 15 11 H 0.000000 12 C 2.635983 0.000000 13 H 2.448399 1.074463 0.000000 14 H 3.706948 1.073317 1.824467 0.000000 15 H 3.073306 2.072044 3.041656 2.415360 0.000000 16 C 2.138433 1.315443 2.091934 2.091064 1.076883 16 16 C 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 -2.132558 -1.013344 -0.202744 2 1 0 -2.622631 -1.827423 0.296368 3 1 0 -2.208040 -0.997129 -1.274430 4 6 0 -0.758547 1.082439 -0.165857 5 1 0 -0.894595 1.068898 -1.242034 6 1 0 -1.190263 2.007684 0.206275 7 1 0 -1.418931 -0.138913 1.534920 8 6 0 -1.473809 -0.087948 0.460644 9 6 0 0.758547 1.082439 0.165857 10 1 0 1.190263 2.007684 -0.206275 11 1 0 0.894595 1.068898 1.242034 12 6 0 2.132558 -1.013344 0.202744 13 1 0 2.208039 -0.997130 1.274430 14 1 0 2.622630 -1.827424 -0.296368 15 1 0 1.418932 -0.138913 -1.534920 16 6 0 1.473809 -0.087948 -0.460644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982100 2.2417472 1.8083587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0092230415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691618415 A.U. after 10 cycles Convg = 0.7590D-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 0.000224805 -0.000047413 -0.000103751 2 1 0.000017703 -0.000027957 -0.000005464 3 1 -0.000064716 0.000068314 -0.000060704 4 6 -0.000301786 0.000002283 0.000120630 5 1 -0.000114896 0.000047591 -0.000024264 6 1 0.000057841 -0.000066775 -0.000017021 7 1 -0.000208946 0.000139141 0.000027467 8 6 -0.000057839 -0.000115033 0.000127445 9 6 0.000301779 0.000002010 -0.000120656 10 1 -0.000057870 -0.000066744 0.000017009 11 1 0.000114921 0.000047547 0.000024272 12 6 -0.000224774 -0.000047102 0.000103789 13 1 0.000064718 0.000068256 0.000060657 14 1 -0.000017765 -0.000027985 0.000005503 15 1 0.000209052 0.000138992 -0.000027441 16 6 0.000057773 -0.000115124 -0.000127469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301786 RMS 0.000112468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443571 RMS 0.000085322 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5701D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38609 Eigenvalues --- 0.62983 0.65771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82500164D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04803 -1.04803 Iteration 1 RMS(Cart)= 0.05568050 RMS(Int)= 0.00121068 Iteration 2 RMS(Cart)= 0.00166084 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R2 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R5 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R6 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R7 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R8 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R9 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R10 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R13 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R14 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R15 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A2 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A11 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A12 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A13 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A14 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A15 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A16 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A17 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A18 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A19 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A20 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A21 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A22 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A23 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A24 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 D1 3.13945 0.00002 0.00391 -0.00011 0.00380 -3.13994 D2 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D5 0.03329 -0.00011 -0.02183 -0.02776 -0.04958 -0.01629 D6 -3.10985 -0.00013 -0.01522 -0.03103 -0.04624 3.12709 D7 2.08954 -0.00008 -0.02377 -0.02650 -0.05027 2.03927 D8 -1.05360 -0.00009 -0.01716 -0.02977 -0.04693 -1.10053 D9 -2.09789 -0.00009 -0.02503 -0.02616 -0.05119 -2.14908 D10 1.04216 -0.00011 -0.01842 -0.02943 -0.04785 0.99431 D11 1.12635 -0.00001 -0.01861 -0.02279 -0.04140 1.08494 D12 -3.11510 -0.00002 -0.02046 -0.02257 -0.04303 3.12505 D13 -0.97873 -0.00004 -0.01814 -0.02392 -0.04207 -1.02080 D14 -0.91539 0.00000 -0.01676 -0.02301 -0.03977 -0.95517 D15 1.12635 -0.00001 -0.01861 -0.02279 -0.04140 1.08494 D16 -3.02047 -0.00003 -0.01629 -0.02415 -0.04044 -3.06091 D17 -3.02047 -0.00003 -0.01629 -0.02415 -0.04044 -3.06091 D18 -0.97873 -0.00004 -0.01814 -0.02392 -0.04207 -1.02080 D19 1.15764 -0.00006 -0.01583 -0.02528 -0.04110 1.11654 D20 -2.09789 -0.00009 -0.02503 -0.02616 -0.05119 -2.14908 D21 1.04216 -0.00011 -0.01842 -0.02943 -0.04785 0.99431 D22 2.08954 -0.00008 -0.02377 -0.02650 -0.05027 2.03927 D23 -1.05360 -0.00009 -0.01716 -0.02977 -0.04693 -1.10052 D24 0.03329 -0.00011 -0.02183 -0.02776 -0.04958 -0.01629 D25 -3.10985 -0.00013 -0.01521 -0.03103 -0.04624 3.12709 D26 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D27 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D28 3.13945 0.00002 0.00390 -0.00011 0.00380 -3.13994 D29 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159088 0.001800 NO RMS Displacement 0.055406 0.001200 NO Predicted change in Energy=-3.715817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130728 0.989267 -0.497783 2 1 0 2.674570 1.814201 -0.078729 3 1 0 2.115364 0.924765 -1.569949 4 6 0 0.732858 -1.075528 -0.253456 5 1 0 0.741684 -1.083981 -1.338238 6 1 0 1.208556 -1.992653 0.084119 7 1 0 1.548537 0.207862 1.330600 8 6 0 1.513500 0.108267 0.259273 9 6 0 -0.733575 -1.075042 0.253442 10 1 0 -1.209885 -1.991845 -0.084145 11 1 0 -0.742407 -1.083503 1.338223 12 6 0 -2.130067 0.990681 0.497796 13 1 0 -2.114747 0.926154 1.569962 14 1 0 -2.673359 1.815984 0.078753 15 1 0 -1.548398 0.208913 -1.330598 16 6 0 -1.513427 0.109281 -0.259271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073260 0.000000 3 H 1.074214 1.824156 0.000000 4 C 2.505416 3.485873 2.765076 0.000000 5 H 2.633280 3.704304 2.444534 1.084851 0.000000 6 H 3.175036 4.082629 3.474128 1.086905 1.751215 7 H 2.071841 2.415468 3.041123 2.195827 3.072876 8 C 1.315395 2.091062 2.091641 1.507867 2.137568 9 C 3.609701 4.480348 3.929432 1.551571 2.170234 10 H 4.496422 5.438291 4.665995 2.154658 2.491101 11 H 3.990262 4.698955 4.545048 2.170233 3.060387 12 C 4.375563 4.908676 4.722669 3.609701 3.990263 13 H 4.722669 5.142408 5.268100 3.929432 4.545048 14 H 4.908676 5.350247 5.142408 4.480348 4.698955 15 H 3.852078 4.688026 3.740707 2.830928 2.629850 16 C 3.756478 4.525336 3.943478 2.539607 2.770120 6 7 8 9 10 6 H 0.000000 7 H 2.551778 0.000000 8 C 2.130149 1.076517 0.000000 9 C 2.154658 2.830927 2.539607 0.000000 10 H 2.424287 3.801198 3.456187 1.086905 0.000000 11 H 2.491101 2.629849 2.770120 1.084850 1.751215 12 C 4.496422 3.852077 3.756478 2.505416 3.175036 13 H 4.665995 3.740707 3.943478 2.765076 3.474128 14 H 5.438291 4.688025 4.525336 3.485873 4.082628 15 H 3.801199 4.083257 3.451527 2.195828 2.551778 16 C 3.456187 3.451526 3.071022 1.507867 2.130149 11 12 13 14 15 11 H 0.000000 12 C 2.633279 0.000000 13 H 2.444533 1.074215 0.000000 14 H 3.704304 1.073260 1.824157 0.000000 15 H 3.072876 2.071841 3.041123 2.415468 0.000000 16 C 2.137567 1.315394 2.091641 2.091062 1.076518 16 16 C 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 -2.179088 -0.989377 -0.194836 2 1 0 -2.658681 -1.814496 0.296139 3 1 0 -2.313901 -0.924863 -1.258603 4 6 0 -0.761465 1.075882 -0.148374 5 1 0 -0.921975 1.084339 -1.221252 6 1 0 -1.185557 1.992846 0.252482 7 1 0 -1.347078 -0.207790 1.534153 8 6 0 -1.462304 -0.108177 0.468466 9 6 0 0.761464 1.075882 0.148374 10 1 0 1.185557 1.992846 -0.252483 11 1 0 0.921975 1.084339 1.221251 12 6 0 2.179088 -0.989377 0.194836 13 1 0 2.313901 -0.924862 1.258604 14 1 0 2.658681 -1.814496 -0.296139 15 1 0 1.347079 -0.207791 -1.534154 16 6 0 1.462304 -0.108177 -0.468466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224571 2.1935128 1.7868410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654694660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691658987 A.U. after 10 cycles Convg = 0.6315D-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 0.000082397 0.000240636 -0.000002283 2 1 0.000050373 -0.000027184 0.000027448 3 1 0.000015588 0.000020905 -0.000290058 4 6 -0.000289591 -0.000158336 -0.000044203 5 1 -0.000027159 0.000038885 -0.000059842 6 1 0.000168832 -0.000021328 -0.000145538 7 1 -0.000112517 0.000087641 0.000238885 8 6 -0.000169472 -0.000181161 0.000190778 9 6 0.000289489 -0.000158190 0.000043735 10 1 -0.000168876 -0.000021348 0.000145522 11 1 0.000027189 0.000038827 0.000060249 12 6 -0.000082299 0.000240847 0.000003144 13 1 -0.000015607 0.000021016 0.000289387 14 1 -0.000050369 -0.000027229 -0.000027394 15 1 0.000112703 0.000087493 -0.000238523 16 6 0.000169318 -0.000181476 -0.000191306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290058 RMS 0.000143702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547191 RMS 0.000157062 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2917D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40102 Eigenvalues --- 0.62983 0.67081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00645857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14469 -0.37606 0.23136 Iteration 1 RMS(Cart)= 0.00839349 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R2 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R5 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R6 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R7 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R8 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R9 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R10 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R13 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R14 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R15 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 A1 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A11 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A12 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A13 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A14 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A15 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A17 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A18 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A19 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A20 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A21 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A22 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A23 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A24 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 D1 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D5 -0.01629 -0.00005 -0.00236 -0.00988 -0.01224 -0.02853 D6 3.12709 -0.00009 -0.00333 -0.00888 -0.01222 3.11488 D7 2.03927 -0.00004 -0.00203 -0.01076 -0.01279 2.02649 D8 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D9 -2.14908 0.00004 -0.00188 -0.00984 -0.01172 -2.16079 D10 0.99431 0.00001 -0.00286 -0.00884 -0.01169 0.98261 D11 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D12 3.12505 0.00013 -0.00171 0.00872 0.00701 3.13206 D13 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D14 -0.95517 -0.00007 -0.00206 0.00768 0.00563 -0.94954 D15 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D16 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05534 D17 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05534 D18 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D19 1.11654 0.00001 -0.00245 0.00797 0.00551 1.12205 D20 -2.14908 0.00004 -0.00188 -0.00984 -0.01172 -2.16079 D21 0.99431 0.00001 -0.00286 -0.00884 -0.01170 0.98261 D22 2.03927 -0.00004 -0.00203 -0.01076 -0.01279 2.02649 D23 -1.10052 -0.00008 -0.00300 -0.00976 -0.01277 -1.11329 D24 -0.01629 -0.00005 -0.00236 -0.00988 -0.01224 -0.02853 D25 3.12709 -0.00009 -0.00333 -0.00888 -0.01222 3.11488 D26 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D27 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D28 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D29 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027230 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.936973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138687 0.985911 -0.499038 2 1 0 2.684499 1.809117 -0.079097 3 1 0 2.129770 0.918160 -1.571360 4 6 0 0.731638 -1.073247 -0.256471 5 1 0 0.736360 -1.078115 -1.341377 6 1 0 1.209464 -1.991244 0.075869 7 1 0 1.543006 0.212214 1.328688 8 6 0 1.513753 0.109398 0.257270 9 6 0 -0.732353 -1.072762 0.256457 10 1 0 -1.210792 -1.990436 -0.075896 11 1 0 -0.737079 -1.077641 1.341362 12 6 0 -2.138029 0.987331 0.499051 13 1 0 -2.129157 0.919559 1.571372 14 1 0 -2.683291 1.810907 0.079121 15 1 0 -1.542864 0.213261 -1.328685 16 6 0 -1.513680 0.110411 -0.257269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073280 0.000000 3 H 1.074497 1.824384 0.000000 4 C 2.505745 3.486137 2.765756 0.000000 5 H 2.633678 3.704687 2.445321 1.084927 0.000000 6 H 3.171345 4.079521 3.467702 1.086962 1.751062 7 H 2.072203 2.415567 3.041863 2.196237 3.073251 8 C 1.315607 2.091132 2.092238 1.508072 2.137802 9 C 3.612725 4.482489 3.936551 1.551246 2.170304 10 H 4.500744 5.441498 4.675007 2.155661 2.495029 11 H 3.989405 4.696624 4.548186 2.170304 3.060737 12 C 4.391637 4.926090 4.743995 3.612725 3.989405 13 H 4.743995 5.165911 5.292940 3.936551 4.548186 14 H 4.926089 5.370121 5.165911 4.482488 4.696623 15 H 3.852158 4.688158 3.747535 2.824554 2.619671 16 C 3.763607 4.532334 3.956516 2.538207 2.765965 6 7 8 9 10 6 H 0.000000 7 H 2.556567 0.000000 8 C 2.130304 1.076737 0.000000 9 C 2.155661 2.824554 2.538207 0.000000 10 H 2.425009 3.795777 3.455929 1.086962 0.000000 11 H 2.495030 2.619671 2.765965 1.084927 1.751062 12 C 4.500744 3.852158 3.763606 2.505745 3.171345 13 H 4.675007 3.747534 3.956515 2.765756 3.467702 14 H 5.441498 4.688158 4.532333 3.486137 4.079521 15 H 3.795778 4.072374 3.445134 2.196237 2.556567 16 C 3.455929 3.445134 3.070847 1.508073 2.130304 11 12 13 14 15 11 H 0.000000 12 C 2.633678 0.000000 13 H 2.445321 1.074497 0.000000 14 H 3.704687 1.073280 1.824384 0.000000 15 H 3.073251 2.072203 3.041863 2.415567 0.000000 16 C 2.137802 1.315607 2.092238 2.091132 1.076737 16 16 C 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 -2.187395 -0.986012 -0.192159 2 1 0 -2.668183 -1.809402 0.300589 3 1 0 -2.329977 -0.918250 -1.254996 4 6 0 -0.760871 1.073614 -0.150554 5 1 0 -0.918711 1.078488 -1.223927 6 1 0 -1.187295 1.991450 0.245965 7 1 0 -1.339901 -0.212128 1.533206 8 6 0 -1.462235 -0.109295 0.468395 9 6 0 0.760871 1.073614 0.150554 10 1 0 1.187295 1.991450 -0.245965 11 1 0 0.918712 1.078488 1.223927 12 6 0 2.187394 -0.986012 0.192159 13 1 0 2.329976 -0.918250 1.254996 14 1 0 2.668182 -1.809403 -0.300588 15 1 0 1.339901 -0.212128 -1.533207 16 6 0 1.462235 -0.109295 -0.468395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477713 2.1837431 1.7825009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038292526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665667 A.U. after 9 cycles Convg = 0.5425D-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 0.000119117 0.000005813 0.000014862 2 1 -0.000019780 0.000013438 0.000007838 3 1 -0.000047997 0.000042477 -0.000073628 4 6 -0.000180960 -0.000140341 0.000090490 5 1 -0.000035579 0.000024432 -0.000001853 6 1 0.000072932 0.000001310 -0.000049198 7 1 -0.000071150 0.000028598 0.000064690 8 6 -0.000033954 0.000024337 0.000008451 9 6 0.000180819 -0.000140370 -0.000090649 10 1 -0.000072938 0.000001288 0.000049211 11 1 0.000035595 0.000024392 0.000001961 12 6 -0.000119021 0.000006002 -0.000014603 13 1 0.000047974 0.000042441 0.000073444 14 1 0.000019739 0.000013377 -0.000007838 15 1 0.000071176 0.000028507 -0.000064589 16 6 0.000034027 0.000024298 -0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180960 RMS 0.000066672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266909 RMS 0.000073159 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-06 DEPred=-4.94D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3938D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21299 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62495637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13771 0.00450 -0.47972 0.33751 Iteration 1 RMS(Cart)= 0.00230252 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R2 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R5 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R6 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R7 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R8 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R9 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R10 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R13 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R14 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R15 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A11 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A12 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A13 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A14 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A18 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A19 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A20 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A21 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A22 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A23 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A24 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 D1 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D5 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D6 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D7 2.02649 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D8 -1.11329 -0.00003 -0.00291 -0.00103 -0.00393 -1.11722 D9 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D11 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D12 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D15 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D17 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D18 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D19 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D20 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D21 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D22 2.02649 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D23 -1.11329 -0.00003 -0.00291 -0.00103 -0.00393 -1.11722 D24 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D25 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D26 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D27 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D28 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D29 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008527 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.349254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137291 0.985931 -0.499224 2 1 0 2.680968 1.810438 -0.079036 3 1 0 2.129635 0.917727 -1.571623 4 6 0 0.731377 -1.074523 -0.256748 5 1 0 0.735390 -1.078764 -1.341664 6 1 0 1.210889 -1.991973 0.074712 7 1 0 1.538495 0.213879 1.328297 8 6 0 1.511883 0.109482 0.256874 9 6 0 -0.732093 -1.074038 0.256734 10 1 0 -1.212218 -1.991164 -0.074739 11 1 0 -0.736110 -1.078291 1.341649 12 6 0 -2.136633 0.987350 0.499237 13 1 0 -2.129022 0.919127 1.571636 14 1 0 -2.679759 1.812225 0.079060 15 1 0 -1.538352 0.214923 -1.328295 16 6 0 -1.511809 0.110494 -0.256872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.074594 1.824477 0.000000 4 C 2.506164 3.486472 2.766421 0.000000 5 H 2.634008 3.704995 2.445972 1.084932 0.000000 6 H 3.171047 4.079596 3.467113 1.086974 1.751049 7 H 2.072306 2.415540 3.042103 2.196313 3.073206 8 C 1.315668 2.091135 2.092434 1.508266 2.137801 9 C 3.612245 4.481286 3.936941 1.550937 2.169886 10 H 4.501388 5.441423 4.676569 2.156599 2.496147 11 H 3.988265 4.694627 4.547938 2.169886 3.060307 12 C 4.389004 4.921499 4.742821 3.612244 3.988265 13 H 4.742821 5.162863 5.293037 3.936941 4.547938 14 H 4.921499 5.363058 5.162863 4.481286 4.694627 15 H 3.846058 4.680702 3.742629 2.821799 2.616048 16 C 3.760460 4.527782 3.954783 2.536956 2.764238 6 7 8 9 10 6 H 0.000000 7 H 2.558239 0.000000 8 C 2.130703 1.076826 0.000000 9 C 2.156599 2.821799 2.536956 0.000000 10 H 2.427712 3.794357 3.455923 1.086974 0.000000 11 H 2.496147 2.616048 2.764238 1.084932 1.751049 12 C 4.501388 3.846058 3.760460 2.506164 3.171047 13 H 4.676569 3.742629 3.954783 2.766421 3.467113 14 H 5.441423 4.680702 4.527782 3.486472 4.079596 15 H 3.794357 4.065030 3.439158 2.196312 2.558239 16 C 3.455923 3.439158 3.067026 1.508266 2.130703 11 12 13 14 15 11 H 0.000000 12 C 2.634008 0.000000 13 H 2.445972 1.074594 0.000000 14 H 3.704995 1.073291 1.824477 0.000000 15 H 3.073206 2.072306 3.042103 2.415540 0.000000 16 C 2.137801 1.315668 2.092434 2.091135 1.076826 16 16 C 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 -2.186132 -0.986286 -0.191479 2 1 0 -2.664532 -1.810977 0.301443 3 1 0 -2.330489 -0.918073 -1.254145 4 6 0 -0.760725 1.074635 -0.150496 5 1 0 -0.918386 1.078882 -1.223902 6 1 0 -1.188750 1.991923 0.245598 7 1 0 -1.334746 -0.214047 1.532830 8 6 0 -1.460212 -0.109634 0.468447 9 6 0 0.760725 1.074635 0.150496 10 1 0 1.188751 1.991923 -0.245598 11 1 0 0.918386 1.078882 1.223902 12 6 0 2.186132 -0.986286 0.191479 13 1 0 2.330489 -0.918073 1.254145 14 1 0 2.664532 -1.810977 -0.301443 15 1 0 1.334746 -0.214047 -1.532830 16 6 0 1.460212 -0.109634 -0.468447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429629 2.1870294 1.7840772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7376016913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.7516D-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 -0.000026311 0.000001732 -0.000005440 2 1 0.000004040 -0.000010651 0.000000984 3 1 0.000009117 -0.000002195 0.000002269 4 6 -0.000047435 -0.000021654 -0.000011058 5 1 -0.000002225 -0.000001869 -0.000010956 6 1 -0.000014047 0.000013100 0.000010016 7 1 -0.000006404 -0.000008951 0.000002257 8 6 0.000021467 0.000030498 0.000009457 9 6 0.000047441 -0.000021666 0.000011068 10 1 0.000014058 0.000013097 -0.000010019 11 1 0.000002223 -0.000001867 0.000010942 12 6 0.000026291 0.000001721 0.000005420 13 1 -0.000009109 -0.000002187 -0.000002248 14 1 -0.000004042 -0.000010639 -0.000000985 15 1 0.000006409 -0.000008944 -0.000002268 16 6 -0.000021473 0.000030475 -0.000009438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047441 RMS 0.000015803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057496 RMS 0.000010087 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5125D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68173363D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88879 0.14245 -0.00092 -0.07229 0.04197 Iteration 1 RMS(Cart)= 0.00082584 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R5 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R6 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R7 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R8 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R9 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R10 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R13 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R14 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R15 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A11 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A12 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A13 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A14 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A18 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A19 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A20 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A21 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A22 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A23 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A24 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 D1 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D5 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D6 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D7 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D8 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D12 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D15 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D16 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D19 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D20 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D21 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D22 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D23 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D24 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D25 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D26 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D27 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D28 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D29 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.562079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137719 0.985670 -0.499650 2 1 0 2.681433 1.810226 -0.079626 3 1 0 2.130907 0.916684 -1.572004 4 6 0 0.731324 -1.074411 -0.256724 5 1 0 0.735415 -1.079045 -1.341653 6 1 0 1.210859 -1.991675 0.075165 7 1 0 1.537576 0.214896 1.328007 8 6 0 1.511661 0.109853 0.256628 9 6 0 -0.732040 -1.073926 0.256710 10 1 0 -1.212187 -1.990865 -0.075191 11 1 0 -0.736135 -1.078573 1.341639 12 6 0 -2.137061 0.987089 0.499664 13 1 0 -2.130295 0.918085 1.572016 14 1 0 -2.680224 1.812013 0.079650 15 1 0 -1.537433 0.215939 -1.328004 16 6 0 -1.511588 0.110864 -0.256627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 2.506171 3.486462 2.766452 0.000000 5 H 2.634098 3.705076 2.446098 1.084947 0.000000 6 H 3.170814 4.079338 3.466728 1.086957 1.751089 7 H 2.072341 2.415557 3.042139 2.196298 3.073244 8 C 1.315660 2.091101 2.092448 1.508290 2.137882 9 C 3.612414 4.481434 3.937409 1.550822 2.169842 10 H 4.501311 5.441377 4.676598 2.156403 2.495695 11 H 3.988794 4.695202 4.548658 2.169842 3.060313 12 C 4.390032 4.922501 4.744715 3.612414 3.988794 13 H 4.744715 5.164936 5.295537 3.937409 4.548658 14 H 4.922501 5.364023 5.164936 4.481434 4.695202 15 H 3.845179 4.679639 3.742632 2.821329 2.615914 16 C 3.760557 4.527757 3.955671 2.536834 2.764451 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 C 2.130687 1.076828 0.000000 9 C 2.156403 2.821329 2.536834 0.000000 10 H 2.427706 3.794146 3.455788 1.086957 0.000000 11 H 2.495695 2.615914 2.764451 1.084947 1.751089 12 C 4.501311 3.845179 3.760557 2.506171 3.170814 13 H 4.676598 3.742632 3.955671 2.766452 3.466729 14 H 5.441377 4.679639 4.527756 3.486462 4.079338 15 H 3.794146 4.063259 3.437919 2.196298 2.558380 16 C 3.455788 3.437919 3.066507 1.508290 2.130687 11 12 13 14 15 11 H 0.000000 12 C 2.634098 0.000000 13 H 2.446098 1.074592 0.000000 14 H 3.705076 1.073284 1.824469 0.000000 15 H 3.073244 2.072341 3.042139 2.415557 0.000000 16 C 2.137882 1.315660 2.092448 2.091101 1.076828 16 16 C 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.665005 -1.810717 0.301554 3 1 0 -2.332099 -0.916982 -1.253791 4 6 0 -0.760705 1.074571 -0.150300 5 1 0 -0.918699 1.079212 -1.223671 6 1 0 -1.188598 1.991673 0.246322 7 1 0 -1.333516 -0.215015 1.532728 8 6 0 -1.459917 -0.109956 0.468518 9 6 0 0.760705 1.074571 0.150300 10 1 0 1.188598 1.991673 -0.246322 11 1 0 0.918699 1.079212 1.223671 12 6 0 2.186662 -0.985977 0.191324 13 1 0 2.332099 -0.916982 1.253791 14 1 0 2.665005 -1.810717 -0.301554 15 1 0 1.333516 -0.215015 -1.532728 16 6 0 1.459917 -0.109956 -0.468518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446566 2.1866107 1.7839111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382923805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.5388D-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 0.000005300 -0.000006985 0.000000124 2 1 -0.000002848 0.000003116 -0.000000021 3 1 -0.000002305 0.000001723 0.000001500 4 6 -0.000009273 -0.000004947 0.000002040 5 1 0.000001416 0.000001256 0.000002363 6 1 0.000004072 0.000001320 0.000000555 7 1 -0.000003534 -0.000002597 -0.000001133 8 6 0.000014631 0.000007115 -0.000002986 9 6 0.000009262 -0.000004962 -0.000002040 10 1 -0.000004073 0.000001321 -0.000000553 11 1 -0.000001415 0.000001257 -0.000002365 12 6 -0.000005297 -0.000006975 -0.000000129 13 1 0.000002302 0.000001718 -0.000001497 14 1 0.000002846 0.000003110 0.000000021 15 1 0.000003527 -0.000002601 0.000001130 16 6 -0.000014611 0.000007130 0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014631 RMS 0.000004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010285 RMS 0.000003238 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28647 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61164439D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84590 0.15562 -0.00226 0.00475 -0.00400 Iteration 1 RMS(Cart)= 0.00009111 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R5 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R6 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R7 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A11 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A12 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A13 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A14 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A18 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A19 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A20 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A21 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A22 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A23 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A24 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 D1 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D7 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D12 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D19 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D20 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D21 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D22 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D23 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D24 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D25 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D26 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D27 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D28 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D29 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.412878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R5 R(4,6) 1.087 -DE/DX = 0.0 ! ! R6 R(4,8) 1.5083 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5508 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,16) 1.3157 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.8623 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.4615 -DE/DX = 0.0 ! ! A5 A(5,4,8) 109.9836 -DE/DX = 0.0 ! ! A6 A(5,4,9) 109.5498 -DE/DX = 0.0 ! ! A7 A(6,4,8) 109.2943 -DE/DX = 0.0 ! ! A8 A(6,4,9) 108.389 -DE/DX = 0.0 ! ! A9 A(8,4,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(1,8,4) 124.9751 -DE/DX = 0.0 ! ! A11 A(1,8,7) 119.7048 -DE/DX = 0.0 ! ! A12 A(4,8,7) 115.3201 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.389 -DE/DX = 0.0 ! ! A14 A(4,9,11) 109.5498 -DE/DX = 0.0 ! ! A15 A(4,9,16) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,16) 109.2943 -DE/DX = 0.0 ! ! A18 A(11,9,16) 109.9836 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.2993 -DE/DX = 0.0 ! ! A20 A(13,12,16) 121.8623 -DE/DX = 0.0 ! ! A21 A(14,12,16) 121.8382 -DE/DX = 0.0 ! ! A22 A(9,16,12) 124.9751 -DE/DX = 0.0 ! ! A23 A(9,16,15) 115.3201 -DE/DX = 0.0 ! ! A24 A(12,16,15) 119.7048 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) -179.8392 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 0.1143 -DE/DX = 0.0 ! ! D3 D(3,1,8,4) 0.3267 -DE/DX = 0.0 ! ! D4 D(3,1,8,7) -179.7198 -DE/DX = 0.0 ! ! D5 D(5,4,8,1) -1.8382 -DE/DX = 0.0 ! ! D6 D(5,4,8,7) 178.2065 -DE/DX = 0.0 ! ! D7 D(6,4,8,1) 115.9106 -DE/DX = 0.0 ! ! D8 D(6,4,8,7) -64.0447 -DE/DX = 0.0 ! ! D9 D(9,4,8,1) -123.9356 -DE/DX = 0.0 ! ! D10 D(9,4,8,7) 56.1091 -DE/DX = 0.0 ! ! D11 D(5,4,9,10) 62.5047 -DE/DX = 0.0 ! ! D12 D(5,4,9,11) 179.4799 -DE/DX = 0.0 ! ! D13 D(5,4,9,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(6,4,9,10) -54.4705 -DE/DX = 0.0 ! ! D15 D(6,4,9,11) 62.5047 -DE/DX = 0.0 ! ! D16 D(6,4,9,16) -175.1506 -DE/DX = 0.0 ! ! D17 D(8,4,9,10) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,4,9,11) -58.1754 -DE/DX = 0.0 ! ! D19 D(8,4,9,16) 64.1694 -DE/DX = 0.0 ! ! D20 D(4,9,16,12) -123.9356 -DE/DX = 0.0 ! ! D21 D(4,9,16,15) 56.1091 -DE/DX = 0.0 ! ! D22 D(10,9,16,12) 115.9106 -DE/DX = 0.0 ! ! D23 D(10,9,16,15) -64.0447 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -1.8382 -DE/DX = 0.0 ! ! D25 D(11,9,16,15) 178.2065 -DE/DX = 0.0 ! ! D26 D(13,12,16,9) 0.3267 -DE/DX = 0.0 ! ! D27 D(13,12,16,15) -179.7198 -DE/DX = 0.0 ! ! D28 D(14,12,16,9) -179.8392 -DE/DX = 0.0 ! ! D29 D(14,12,16,15) 0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137719 0.985670 -0.499650 2 1 0 2.681433 1.810226 -0.079626 3 1 0 2.130907 0.916684 -1.572004 4 6 0 0.731324 -1.074411 -0.256724 5 1 0 0.735415 -1.079045 -1.341653 6 1 0 1.210859 -1.991675 0.075165 7 1 0 1.537576 0.214896 1.328007 8 6 0 1.511661 0.109853 0.256628 9 6 0 -0.732040 -1.073926 0.256710 10 1 0 -1.212187 -1.990865 -0.075191 11 1 0 -0.736135 -1.078573 1.341639 12 6 0 -2.137061 0.987089 0.499664 13 1 0 -2.130295 0.918085 1.572016 14 1 0 -2.680224 1.812013 0.079650 15 1 0 -1.537433 0.215939 -1.328004 16 6 0 -1.511588 0.110864 -0.256627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 2.506171 3.486462 2.766452 0.000000 5 H 2.634098 3.705076 2.446098 1.084947 0.000000 6 H 3.170814 4.079338 3.466728 1.086957 1.751089 7 H 2.072341 2.415557 3.042139 2.196298 3.073244 8 C 1.315660 2.091101 2.092448 1.508290 2.137882 9 C 3.612414 4.481434 3.937409 1.550822 2.169842 10 H 4.501311 5.441377 4.676598 2.156403 2.495695 11 H 3.988794 4.695202 4.548658 2.169842 3.060313 12 C 4.390032 4.922501 4.744715 3.612414 3.988794 13 H 4.744715 5.164936 5.295537 3.937409 4.548658 14 H 4.922501 5.364023 5.164936 4.481434 4.695202 15 H 3.845179 4.679639 3.742632 2.821329 2.615914 16 C 3.760557 4.527757 3.955671 2.536834 2.764451 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 C 2.130687 1.076828 0.000000 9 C 2.156403 2.821329 2.536834 0.000000 10 H 2.427706 3.794146 3.455788 1.086957 0.000000 11 H 2.495695 2.615914 2.764451 1.084947 1.751089 12 C 4.501311 3.845179 3.760557 2.506171 3.170814 13 H 4.676598 3.742632 3.955671 2.766452 3.466729 14 H 5.441377 4.679639 4.527756 3.486462 4.079338 15 H 3.794146 4.063259 3.437919 2.196298 2.558380 16 C 3.455788 3.437919 3.066507 1.508290 2.130687 11 12 13 14 15 11 H 0.000000 12 C 2.634098 0.000000 13 H 2.446098 1.074592 0.000000 14 H 3.705076 1.073284 1.824469 0.000000 15 H 3.073244 2.072341 3.042139 2.415557 0.000000 16 C 2.137882 1.315660 2.092448 2.091101 1.076828 16 16 C 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.665005 -1.810717 0.301554 3 1 0 -2.332099 -0.916982 -1.253791 4 6 0 -0.760705 1.074571 -0.150300 5 1 0 -0.918699 1.079212 -1.223671 6 1 0 -1.188598 1.991673 0.246322 7 1 0 -1.333516 -0.215015 1.532728 8 6 0 -1.459917 -0.109956 0.468518 9 6 0 0.760705 1.074571 0.150300 10 1 0 1.188598 1.991673 -0.246322 11 1 0 0.918699 1.079212 1.223671 12 6 0 2.186662 -0.985977 0.191324 13 1 0 2.332099 -0.916982 1.253791 14 1 0 2.665005 -1.810717 -0.301554 15 1 0 1.333516 -0.215015 -1.532728 16 6 0 1.459917 -0.109956 -0.468518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446566 2.1866107 1.7839111 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396374 0.399978 -0.078349 0.001954 0.000533 2 H 0.396374 0.467188 -0.021818 0.002631 0.000056 -0.000064 3 H 0.399978 -0.021818 0.472004 -0.001964 0.002358 0.000080 4 C -0.078349 0.002631 -0.001964 5.458653 0.391223 0.387702 5 H 0.001954 0.000056 0.002358 0.391223 0.501007 -0.023223 6 H 0.000533 -0.000064 0.000080 0.387702 -0.023223 0.503809 7 H -0.040205 -0.002165 0.002328 -0.041260 0.002267 -0.000154 8 C 0.549010 -0.051146 -0.055068 0.267077 -0.050528 -0.048813 9 C 0.000848 -0.000071 0.000001 0.248416 -0.041200 -0.045026 10 H -0.000049 0.000001 0.000000 -0.045026 -0.001294 -0.001409 11 H 0.000080 0.000001 0.000004 -0.041200 0.002908 -0.001294 12 C -0.000064 0.000004 0.000000 0.000848 0.000080 -0.000049 13 H 0.000000 0.000000 0.000000 0.000001 0.000004 0.000000 14 H 0.000004 0.000000 0.000000 -0.000071 0.000001 0.000001 15 H 0.000060 0.000001 0.000028 -0.000404 0.001946 -0.000024 16 C 0.000696 0.000006 0.000027 -0.090307 -0.001258 0.003923 7 8 9 10 11 12 1 C -0.040205 0.549010 0.000848 -0.000049 0.000080 -0.000064 2 H -0.002165 -0.051146 -0.000071 0.000001 0.000001 0.000004 3 H 0.002328 -0.055068 0.000001 0.000000 0.000004 0.000000 4 C -0.041260 0.267077 0.248416 -0.045026 -0.041200 0.000848 5 H 0.002267 -0.050528 -0.041200 -0.001294 0.002908 0.000080 6 H -0.000154 -0.048813 -0.045026 -0.001409 -0.001294 -0.000049 7 H 0.461019 0.398152 -0.000404 -0.000024 0.001946 0.000060 8 C 0.398152 5.266748 -0.090307 0.003923 -0.001258 0.000696 9 C -0.000404 -0.090307 5.458653 0.387702 0.391223 -0.078349 10 H -0.000024 0.003923 0.387702 0.503809 -0.023223 0.000533 11 H 0.001946 -0.001258 0.391223 -0.023223 0.501007 0.001954 12 C 0.000060 0.000696 -0.078349 0.000533 0.001954 5.187656 13 H 0.000028 0.000027 -0.001964 0.000080 0.002358 0.399978 14 H 0.000001 0.000006 0.002631 -0.000064 0.000056 0.396374 15 H 0.000019 0.000186 -0.041260 -0.000154 0.002267 -0.040205 16 C 0.000186 0.001762 0.267077 -0.048813 -0.050528 0.549010 13 14 15 16 1 C 0.000000 0.000004 0.000060 0.000696 2 H 0.000000 0.000000 0.000001 0.000006 3 H 0.000000 0.000000 0.000028 0.000027 4 C 0.000001 -0.000071 -0.000404 -0.090307 5 H 0.000004 0.000001 0.001946 -0.001258 6 H 0.000000 0.000001 -0.000024 0.003923 7 H 0.000028 0.000001 0.000019 0.000186 8 C 0.000027 0.000006 0.000186 0.001762 9 C -0.001964 0.002631 -0.041260 0.267077 10 H 0.000080 -0.000064 -0.000154 -0.048813 11 H 0.002358 0.000056 0.002267 -0.050528 12 C 0.399978 0.396374 -0.040205 0.549010 13 H 0.472004 -0.021818 0.002328 -0.055068 14 H -0.021818 0.467188 -0.002165 -0.051146 15 H 0.002328 -0.002165 0.461019 0.398152 16 C -0.055068 -0.051146 0.398152 5.266748 Mulliken atomic charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.457970 5 H 0.213698 6 H 0.224008 7 H 0.218208 8 C -0.190465 9 C -0.457970 10 H 0.224008 11 H 0.213698 12 C -0.418525 13 H 0.202042 14 H 0.209003 15 H 0.218208 16 C -0.190465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C -0.020263 8 C 0.027743 9 C -0.020263 12 C -0.007480 16 C 0.027743 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1544 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6652 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382923805D+02 E-N=-9.757276649294D+02 KE= 2.312793206422D+02 1|1|UNPC-CHWS-122|FOpt|RHF|3-21G|C6H10|MC1210|07-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,2.1377194089,0.985 6697179,-0.4996504061|H,2.6814327252,1.8102260134,-0.0796263275|H,2.13 09070564,0.9166842311,-1.5720042123|C,0.7313236347,-1.074410966,-0.256 7239523|H,0.7354151714,-1.0790454845,-1.3416530379|H,1.2108586513,-1.9 916745007,0.0751650133|H,1.5375764885,0.214895584,1.3280068352|C,1.511 6614316,0.1098526131,0.2566281425|C,-0.7320400716,-1.0739263159,0.2567 097084|H,-1.2121868199,-1.9908653634,-0.0751914641|H,-0.7361347075,-1. 0785725428,1.3416387347|C,-2.1370612818,0.9870888692,0.4996635784|H,-2 .1302948498,0.9180846623,1.5720164663|H,-2.6802243476,1.8120133281,0.0 796504761|H,-1.537432726,0.2159388188,-1.3280039233|C,-1.5115877637,0. 1108643353,-0.2566266315||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 91667|RMSD=5.388e-009|RMSF=4.750e-006|Dipole=-0.0000499,-0.1497263,-0. 000001|Quadrupole=-2.2073106,0.3270825,1.8802281,0.0008444,0.1185391,- 0.0000497|PG=C01 [X(C6H10)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:56:19 2013.