Entering Link 1 = C:\G09W\l1.exe PID= 3300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_after_IRC.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; ------------------------------------ Chair HF 3-21G optimisation from IRC ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.51905 -0.07658 -0.27767 C -2.06635 -1.02266 0.45498 H -1.61524 -0.10901 -1.35024 H -1.98707 -1.02784 1.527 H -2.6137 -1.8342 0.01467 C -0.73055 1.08976 0.2624 H -1.20643 2.01792 -0.0427 H -0.72568 1.06622 1.34702 C 1.51905 -0.07658 0.27767 C 2.06634 -1.02268 -0.45498 H 1.61524 -0.10902 1.35024 H 1.98706 -1.02785 -1.52699 H 2.61369 -1.83421 -0.01467 C 0.73055 1.08975 -0.2624 H 1.20644 2.01792 0.0427 H 0.72569 1.06622 -1.34702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,3) 1.0774 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(2,4) 1.075 estimate D2E/DX2 ! ! R5 R(2,5) 1.0733 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.3158 estimate D2E/DX2 ! ! R10 R(9,11) 1.0774 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(10,12) 1.075 estimate D2E/DX2 ! ! R13 R(10,13) 1.0733 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.0449 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.2484 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8742 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8254 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3343 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.0988 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7807 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5277 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4946 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 125.0449 estimate D2E/DX2 ! ! A15 A(11,9,14) 115.2484 estimate D2E/DX2 ! ! A16 A(9,10,12) 121.8742 estimate D2E/DX2 ! ! A17 A(9,10,13) 121.8254 estimate D2E/DX2 ! ! A18 A(12,10,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7808 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4946 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4957 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3343 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0989 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5276 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.6329 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -0.1322 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.1017 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.6635 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -121.0232 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -3.1022 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 118.8299 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 59.427 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 177.348 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -60.7199 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -67.1939 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 172.1687 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 55.0844 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 172.1686 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 51.5312 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.5531 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 55.0843 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.5532 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 177.3626 estimate D2E/DX2 ! ! D20 D(11,9,10,12) 179.6329 estimate D2E/DX2 ! ! D21 D(11,9,10,13) -0.1324 estimate D2E/DX2 ! ! D22 D(14,9,10,12) 0.1018 estimate D2E/DX2 ! ! D23 D(14,9,10,13) -179.6634 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 118.8299 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -121.0233 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -3.1023 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -60.7198 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 59.4271 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 177.348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519045 -0.076576 -0.277671 2 6 0 -2.066349 -1.022665 0.454977 3 1 0 -1.615237 -0.109009 -1.350238 4 1 0 -1.987069 -1.027836 1.526995 5 1 0 -2.613699 -1.834199 0.014673 6 6 0 -0.730548 1.089757 0.262401 7 1 0 -1.206430 2.017924 -0.042698 8 1 0 -0.725682 1.066221 1.347021 9 6 0 1.519045 -0.076584 0.277671 10 6 0 2.066343 -1.022678 -0.454976 11 1 0 1.615236 -0.109017 1.350238 12 1 0 1.987063 -1.027849 -1.526994 13 1 0 2.613688 -1.834214 -0.014672 14 6 0 0.730554 1.089752 -0.262402 15 1 0 1.206442 2.017917 0.042696 16 1 0 0.725689 1.066216 -1.347023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315826 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.093027 1.074958 3.043184 0.000000 5 H 2.091165 1.073335 2.415821 1.824830 0.000000 6 C 1.507892 2.506746 2.195523 2.768076 3.486710 7 H 2.130697 3.198800 2.529946 3.514255 4.101530 8 H 2.138933 2.637532 3.073708 2.451237 3.708395 9 C 3.088429 3.712352 3.531977 3.841683 4.498661 10 C 3.712351 4.231685 3.897476 4.512027 4.773042 11 H 3.531976 3.897475 4.210526 3.721837 4.758558 12 H 3.841682 4.512027 3.721838 5.012043 4.918734 13 H 4.498660 4.773042 4.758558 4.918734 5.227469 14 C 2.534019 3.577654 2.850114 3.882215 4.450875 15 H 3.452219 4.486232 3.798151 4.655993 5.425224 16 H 2.736479 3.925061 2.619370 4.472593 4.627973 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084886 1.751621 0.000000 9 C 2.534019 3.452219 2.736478 0.000000 10 C 3.577654 4.486232 3.925060 1.315827 0.000000 11 H 2.850114 3.798151 2.619369 1.077360 2.072938 12 H 3.882216 4.655992 4.472592 2.093027 1.074958 13 H 4.450875 5.425224 4.627972 2.091165 1.073334 14 C 1.552494 2.159092 2.170580 1.507891 2.506746 15 H 2.159093 2.414383 2.517954 2.130697 3.198801 16 H 2.170582 2.517955 3.060123 2.138933 2.637533 11 12 13 14 15 11 H 0.000000 12 H 3.043184 0.000000 13 H 2.415821 1.824829 0.000000 14 C 2.195522 2.768075 3.486709 0.000000 15 H 2.529946 3.514255 4.101530 1.086759 0.000000 16 H 3.073708 2.451237 3.708395 1.084887 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267354 1.520894 -0.079019 2 6 0 -0.468992 2.063210 -1.025110 3 1 0 1.339243 1.624364 -0.111452 4 1 0 -1.540447 1.976656 -1.030281 5 1 0 -0.032412 2.613534 -1.836646 6 6 0 -0.267354 0.728753 1.087316 7 1 0 0.034507 1.206698 2.015482 8 1 0 -1.351916 0.716526 1.063779 9 6 0 -0.267354 -1.520894 -0.079019 10 6 0 0.468992 -2.063210 -1.025110 11 1 0 -1.339243 -1.624364 -0.111452 12 1 0 1.540447 -1.976656 -1.030281 13 1 0 0.032412 -2.613534 -1.836646 14 6 0 0.267354 -0.728753 1.087316 15 1 0 -0.034507 -1.206698 2.015482 16 1 0 1.351916 -0.716526 1.063779 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324913 2.2749110 1.8234242 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.2360194092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691578665 A.U. after 11 cycles Convg = 0.4442D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94327 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 1.28143 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 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267898 0.548311 0.398272 -0.054758 -0.051179 0.268846 2 C 0.548311 5.185861 -0.040426 0.399826 0.396277 -0.078620 3 H 0.398272 -0.040426 0.462424 0.002328 -0.002170 -0.041344 4 H -0.054758 0.399826 0.002328 0.471515 -0.021811 -0.002003 5 H -0.051179 0.396277 -0.002170 -0.021811 0.467700 0.002621 6 C 0.268846 -0.078620 -0.041344 -0.002003 0.002621 5.459646 7 H -0.048454 0.000915 -0.000442 0.000067 -0.000063 0.387635 8 H -0.049949 0.001886 0.002264 0.002350 0.000054 0.391173 9 C 0.001074 0.000819 0.000144 0.000060 0.000007 -0.091709 10 C 0.000819 -0.000011 0.000025 0.000002 0.000009 0.000742 11 H 0.000144 0.000025 0.000013 0.000032 0.000000 -0.000211 12 H 0.000060 0.000002 0.000032 0.000000 0.000000 -0.000006 13 H 0.000007 0.000009 0.000000 0.000000 0.000000 -0.000071 14 C -0.091709 0.000742 -0.000211 -0.000006 -0.000071 0.246643 15 H 0.003914 -0.000048 -0.000032 0.000000 0.000001 -0.044728 16 H -0.001502 0.000118 0.001932 0.000006 0.000000 -0.041275 7 8 9 10 11 12 1 C -0.048454 -0.049949 0.001074 0.000819 0.000144 0.000060 2 C 0.000915 0.001886 0.000819 -0.000011 0.000025 0.000002 3 H -0.000442 0.002264 0.000144 0.000025 0.000013 0.000032 4 H 0.000067 0.002350 0.000060 0.000002 0.000032 0.000000 5 H -0.000063 0.000054 0.000007 0.000009 0.000000 0.000000 6 C 0.387635 0.391173 -0.091709 0.000742 -0.000211 -0.000006 7 H 0.504489 -0.023300 0.003914 -0.000048 -0.000032 0.000000 8 H -0.023300 0.500304 -0.001502 0.000118 0.001932 0.000006 9 C 0.003914 -0.001502 5.267898 0.548311 0.398272 -0.054758 10 C -0.000048 0.000118 0.548311 5.185861 -0.040426 0.399826 11 H -0.000032 0.001932 0.398272 -0.040426 0.462424 0.002328 12 H 0.000000 0.000006 -0.054758 0.399826 0.002328 0.471515 13 H 0.000001 0.000000 -0.051179 0.396277 -0.002170 -0.021811 14 C -0.044728 -0.041275 0.268846 -0.078620 -0.041344 -0.002003 15 H -0.001539 -0.000989 -0.048454 0.000915 -0.000442 0.000067 16 H -0.000989 0.002894 -0.049949 0.001886 0.002264 0.002350 13 14 15 16 1 C 0.000007 -0.091709 0.003914 -0.001502 2 C 0.000009 0.000742 -0.000048 0.000118 3 H 0.000000 -0.000211 -0.000032 0.001932 4 H 0.000000 -0.000006 0.000000 0.000006 5 H 0.000000 -0.000071 0.000001 0.000000 6 C -0.000071 0.246643 -0.044728 -0.041275 7 H 0.000001 -0.044728 -0.001539 -0.000989 8 H 0.000000 -0.041275 -0.000989 0.002894 9 C -0.051179 0.268846 -0.048454 -0.049949 10 C 0.396277 -0.078620 0.000915 0.001886 11 H -0.002170 -0.041344 -0.000442 0.002264 12 H -0.021811 -0.002003 0.000067 0.002350 13 H 0.467700 0.002621 -0.000063 0.000054 14 C 0.002621 5.459646 0.387635 0.391173 15 H -0.000063 0.387635 0.504489 -0.023300 16 H 0.000054 0.391173 -0.023300 0.500304 Mulliken atomic charges: 1 1 C -0.191792 2 C -0.415685 3 H 0.217191 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222573 8 H 0.214034 9 C -0.191792 10 C -0.415685 11 H 0.217191 12 H 0.202393 13 H 0.208624 14 C -0.457339 15 H 0.222573 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025399 2 C -0.004668 6 C -0.020731 9 C 0.025399 10 C -0.004668 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3294 YY= -41.9395 ZZ= -38.1958 XY= 0.6276 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1180 ZZ= 0.6258 XY= 0.6276 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8836 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5654 XYZ= 0.9781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6311 YYYY= -679.0850 ZZZZ= -258.8094 XXXY= 30.4117 XXXZ= 0.0000 YYYX= 40.2523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8837 XXZZ= -63.1815 YYZZ= -131.5659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.9941 N-N= 2.192360194092D+02 E-N=-9.767333435752D+02 KE= 2.312753314263D+02 Symmetry A KE= 1.166859102658D+02 Symmetry B KE= 1.145894211606D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154190 -0.000369549 0.000099052 2 6 -0.000028548 0.000377154 0.000027440 3 1 0.000028390 -0.000064005 0.000328616 4 1 -0.000039644 0.000076336 -0.000339933 5 1 -0.000012076 0.000008346 0.000029367 6 6 -0.000016968 -0.000000174 -0.000032086 7 1 0.000015005 -0.000029828 -0.000000421 8 1 -0.000009184 0.000001721 -0.000039416 9 6 0.000154187 -0.000369550 -0.000099052 10 6 0.000028550 0.000377154 -0.000027440 11 1 -0.000028390 -0.000064005 -0.000328616 12 1 0.000039644 0.000076336 0.000339933 13 1 0.000012076 0.000008346 -0.000029367 14 6 0.000016968 -0.000000174 0.000032086 15 1 -0.000015005 -0.000029828 0.000000421 16 1 0.000009184 0.000001721 0.000039416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377154 RMS 0.000152064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773129 RMS 0.000213884 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 --- 0.12730 0.12730 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=-5.23844248D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652940 RMS(Int)= 0.00022632 Iteration 2 RMS(Cart)= 0.00033144 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 7.96D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R2 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R5 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R10 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 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 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A3 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A4 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A5 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A15 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A16 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A17 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 3.13519 0.00010 0.00000 0.00469 0.00469 3.13988 D2 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00054 D3 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D4 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D5 -2.11225 0.00022 0.00000 0.02269 0.02269 -2.08957 D6 -0.05414 0.00006 0.00000 0.02083 0.02083 -0.03331 D7 2.07397 0.00027 0.00000 0.02389 0.02389 2.09786 D8 1.03720 0.00011 0.00000 0.01638 0.01638 1.05357 D9 3.09531 -0.00005 0.00000 0.01452 0.01452 3.10983 D10 -1.05976 0.00016 0.00000 0.01758 0.01758 -1.04218 D11 -1.17275 0.00001 0.00000 0.01511 0.01510 -1.15765 D12 3.00491 -0.00003 0.00000 0.01555 0.01555 3.02046 D13 0.96140 0.00009 0.00000 0.01732 0.01732 0.97872 D14 3.00491 -0.00003 0.00000 0.01555 0.01555 3.02046 D15 0.89939 -0.00006 0.00000 0.01599 0.01599 0.91538 D16 -1.14412 0.00006 0.00000 0.01776 0.01776 -1.12636 D17 0.96140 0.00009 0.00000 0.01732 0.01732 0.97872 D18 -1.14412 0.00006 0.00000 0.01776 0.01776 -1.12636 D19 3.09556 0.00018 0.00000 0.01953 0.01953 3.11509 D20 3.13519 0.00010 0.00000 0.00469 0.00469 3.13988 D21 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00054 D22 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D23 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D24 2.07397 0.00027 0.00000 0.02389 0.02389 2.09786 D25 -2.11225 0.00022 0.00000 0.02269 0.02269 -2.08957 D26 -0.05414 0.00006 0.00000 0.02083 0.02083 -0.03331 D27 -1.05976 0.00016 0.00000 0.01758 0.01758 -1.04218 D28 1.03720 0.00011 0.00000 0.01638 0.01638 1.05357 D29 3.09531 -0.00005 0.00000 0.01452 0.01452 3.10983 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 0.026467 0.001200 NO Predicted change in Energy=-2.638957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519940 -0.086771 -0.272213 2 6 0 -2.090291 -1.012181 0.468533 3 1 0 -1.600217 -0.137718 -1.344890 4 1 0 -2.030781 -0.995985 1.541225 5 1 0 -2.639083 -1.826256 0.034806 6 6 0 -0.731760 1.083609 0.259663 7 1 0 -1.206726 2.008858 -0.055393 8 1 0 -0.731791 1.070062 1.344405 9 6 0 1.519940 -0.086780 0.272213 10 6 0 2.090285 -1.012194 -0.468533 11 1 0 1.600216 -0.137726 1.344891 12 1 0 2.030775 -0.995999 -1.541224 13 1 0 2.639073 -1.826272 -0.034805 14 6 0 0.731767 1.083605 -0.259664 15 1 0 1.206738 2.008851 0.055392 16 1 0 0.731797 1.070056 -1.344406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 1.076883 2.072044 0.000000 4 H 2.091934 1.074463 3.041656 0.000000 5 H 2.091065 1.073317 2.415361 1.824467 0.000000 6 C 1.507949 2.506307 2.195552 2.766690 3.486511 7 H 2.129971 3.190904 2.534843 3.501049 4.094861 8 H 2.138433 2.635984 3.073305 2.448400 3.706949 9 C 3.088248 3.732115 3.514684 3.878745 4.514379 10 C 3.732115 4.284310 3.892624 4.585038 4.825243 11 H 3.514684 3.892624 4.180634 3.736215 4.747538 12 H 3.878745 4.585038 3.736215 5.098797 4.998078 13 H 4.514379 4.825243 4.747538 4.998078 5.278615 14 C 2.537739 3.589791 2.847366 3.898662 4.462805 15 H 3.454524 4.490849 3.800993 4.660287 5.431281 16 H 2.749212 3.947993 2.626216 4.497470 4.653352 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751097 0.000000 9 C 2.537739 3.454524 2.749212 0.000000 10 C 3.589791 4.490849 3.947993 1.315443 0.000000 11 H 2.847366 3.800993 2.626216 1.076883 2.072044 12 H 3.898662 4.660287 4.497470 2.091934 1.074463 13 H 4.462805 5.431281 4.653352 2.091065 1.073317 14 C 1.552936 2.157678 2.171456 1.507949 2.506307 15 H 2.157678 2.416006 2.510135 2.129971 3.190904 16 H 2.171456 2.510135 3.061339 2.138433 2.635984 11 12 13 14 15 11 H 0.000000 12 H 3.041656 0.000000 13 H 2.415361 1.824467 0.000000 14 C 2.195552 2.766690 3.486511 0.000000 15 H 2.534843 3.501049 4.094861 1.086710 0.000000 16 H 3.073305 2.448400 3.706949 1.084827 1.751097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263738 1.521434 -0.087940 2 6 0 -0.480176 2.087644 -1.013353 3 1 0 1.335951 1.607688 -0.138887 4 1 0 -1.552520 2.022156 -0.997157 5 1 0 -0.049514 2.638843 -1.827429 6 6 0 -0.263738 0.730305 1.082442 7 1 0 0.048666 1.207022 2.007690 8 1 0 -1.348464 0.724290 1.068894 9 6 0 -0.263738 -1.521434 -0.087940 10 6 0 0.480176 -2.087644 -1.013353 11 1 0 -1.335951 -1.607688 -0.138887 12 1 0 1.552520 -2.022156 -0.997157 13 1 0 0.049514 -2.638843 -1.827429 14 6 0 0.263738 -0.730305 1.082442 15 1 0 -0.048666 -1.207022 2.007690 16 1 0 1.348464 -0.724290 1.068894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981619 2.2417665 1.8083669 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.0093106946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691618384 A.U. after 10 cycles Convg = 0.7680D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057923 0.000115090 -0.000127360 2 6 -0.000224827 0.000047282 0.000103751 3 1 0.000209009 -0.000139115 -0.000027500 4 1 0.000064756 -0.000068255 0.000060679 5 1 -0.000017766 0.000027969 0.000005460 6 6 0.000301909 -0.000002231 -0.000120793 7 1 -0.000057831 0.000066794 0.000017046 8 1 0.000114958 -0.000047535 0.000024283 9 6 -0.000057922 0.000115090 0.000127359 10 6 0.000224828 0.000047280 -0.000103751 11 1 -0.000209010 -0.000139114 0.000027500 12 1 -0.000064757 -0.000068255 -0.000060679 13 1 0.000017766 0.000027969 -0.000005460 14 6 -0.000301909 -0.000002229 0.000120793 15 1 0.000057832 0.000066794 -0.000017046 16 1 -0.000114958 -0.000047534 -0.000024283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301909 RMS 0.000112496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443877 RMS 0.000085352 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 2.5707D-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 0.23478 0.29582 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82773112D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04840 -1.04840 Iteration 1 RMS(Cart)= 0.05570936 RMS(Int)= 0.00121192 Iteration 2 RMS(Cart)= 0.00166255 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 3.17D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R2 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R6 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R10 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 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 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A3 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A4 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A5 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A15 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A16 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A17 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 D1 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D2 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D3 -0.00010 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D4 -3.13944 -0.00002 -0.00391 0.00011 -0.00380 3.13994 D5 -2.08957 0.00008 0.02378 0.02651 0.05030 -2.03927 D6 -0.03331 0.00011 0.02184 0.02777 0.04961 0.01630 D7 2.09786 0.00009 0.02505 0.02617 0.05122 2.14908 D8 1.05357 0.00009 0.01717 0.02978 0.04695 1.10053 D9 3.10983 0.00013 0.01522 0.03104 0.04626 -3.12709 D10 -1.04218 0.00011 0.01843 0.02944 0.04787 -0.99431 D11 -1.15765 0.00006 0.01584 0.02529 0.04112 -1.11653 D12 3.02046 0.00003 0.01630 0.02416 0.04046 3.06091 D13 0.97872 0.00004 0.01815 0.02394 0.04209 1.02081 D14 3.02046 0.00003 0.01630 0.02416 0.04046 3.06091 D15 0.91538 0.00000 0.01676 0.02302 0.03979 0.95517 D16 -1.12636 0.00001 0.01862 0.02280 0.04143 -1.08493 D17 0.97872 0.00004 0.01815 0.02394 0.04209 1.02081 D18 -1.12636 0.00001 0.01862 0.02280 0.04143 -1.08493 D19 3.11509 0.00002 0.02047 0.02258 0.04306 -3.12504 D20 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D21 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D22 -0.00010 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D23 -3.13944 -0.00002 -0.00391 0.00011 -0.00380 3.13994 D24 2.09786 0.00009 0.02505 0.02617 0.05122 2.14908 D25 -2.08957 0.00008 0.02378 0.02651 0.05030 -2.03927 D26 -0.03331 0.00011 0.02184 0.02777 0.04961 0.01630 D27 -1.04218 0.00011 0.01843 0.02944 0.04787 -0.99431 D28 1.05357 0.00009 0.01717 0.02978 0.04695 1.10053 D29 3.10983 0.00013 0.01522 0.03104 0.04626 -3.12709 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159123 0.001800 NO RMS Displacement 0.055435 0.001200 NO Predicted change in Energy=-3.718819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513477 -0.108774 -0.259191 2 6 0 -2.130379 -0.989966 0.497905 3 1 0 -1.548534 -0.208393 -1.330516 4 1 0 -2.114985 -0.925445 1.570070 5 1 0 -2.673970 -1.815085 0.078889 6 6 0 -0.733201 1.075285 0.253485 7 1 0 -1.209219 1.992249 -0.084076 8 1 0 -0.741976 1.083747 1.338268 9 6 0 1.513476 -0.108783 0.259191 10 6 0 2.130373 -0.989979 -0.497905 11 1 0 1.548533 -0.208402 1.330516 12 1 0 2.114980 -0.925458 -1.570070 13 1 0 2.673959 -1.815100 -0.078888 14 6 0 0.733207 1.075280 -0.253486 15 1 0 1.209231 1.992242 0.084075 16 1 0 0.741982 1.083742 -1.338269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 H 1.076517 2.071840 0.000000 4 H 2.091640 1.074215 3.041123 0.000000 5 H 2.091062 1.073259 2.415468 1.824156 0.000000 6 C 1.507867 2.505416 2.195827 2.765076 3.485872 7 H 2.130149 3.175035 2.551778 3.474126 4.082627 8 H 2.137567 2.633279 3.072876 2.444532 3.704303 9 C 3.071021 3.756481 3.451521 3.943485 4.525338 10 C 3.756481 4.375574 3.852074 4.722685 4.908687 11 H 3.451521 3.852074 4.083247 3.740709 4.688020 12 H 3.943485 4.722685 3.740709 5.268119 5.142425 13 H 4.525338 4.908687 4.688020 5.142425 5.350256 14 C 2.539608 3.609703 2.830928 3.929435 4.480350 15 H 3.456188 4.496422 3.801201 4.665993 5.438291 16 H 2.770126 3.990270 2.629855 4.545055 4.698963 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.084851 1.751215 0.000000 9 C 2.539608 3.456188 2.770126 0.000000 10 C 3.609703 4.496422 3.990270 1.315395 0.000000 11 H 2.830928 3.801201 2.629855 1.076517 2.071840 12 H 3.929435 4.665993 4.545055 2.091640 1.074215 13 H 4.480350 5.438291 4.698963 2.091062 1.073259 14 C 1.551571 2.154658 2.170234 1.507867 2.505416 15 H 2.154658 2.424288 2.491098 2.130149 3.175035 16 H 2.170234 2.491098 3.060389 2.137567 2.633279 11 12 13 14 15 11 H 0.000000 12 H 3.041123 0.000000 13 H 2.415468 1.824156 0.000000 14 C 2.195827 2.765076 3.485872 0.000000 15 H 2.551778 3.474126 4.082627 1.086906 0.000000 16 H 3.072876 2.444532 3.704303 1.084851 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255346 1.514130 -0.108180 2 6 0 -0.503314 2.129105 -0.989374 3 1 0 1.326579 1.551907 -0.207799 4 1 0 -1.575436 2.110988 -0.924853 5 1 0 -0.085679 2.673756 -1.814494 6 6 0 -0.255346 0.732558 1.075881 7 1 0 0.081004 1.209434 1.992844 8 1 0 -1.340148 0.738578 1.084343 9 6 0 -0.255346 -1.514130 -0.108180 10 6 0 0.503314 -2.129105 -0.989374 11 1 0 -1.326579 -1.551907 -0.207799 12 1 0 1.575436 -2.110988 -0.924853 13 1 0 0.085679 -2.673756 -1.814494 14 6 0 0.255346 -0.732558 1.075881 15 1 0 -0.081004 -1.209434 1.992844 16 1 0 1.340148 -0.738578 1.084343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224733 2.1935065 1.7868379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7654336010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691658983 A.U. after 10 cycles Convg = 0.5596D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169137 0.000180903 -0.000191315 2 6 -0.000081781 -0.000239852 0.000003281 3 1 0.000112636 -0.000087586 -0.000238773 4 1 -0.000015630 -0.000021069 0.000289521 5 1 -0.000050727 0.000026643 -0.000027731 6 6 0.000289524 0.000158684 0.000044831 7 1 -0.000168810 0.000021170 0.000145582 8 1 0.000027230 -0.000038895 0.000059510 9 6 -0.000169135 0.000180904 0.000191314 10 6 0.000081780 -0.000239852 -0.000003280 11 1 -0.000112637 -0.000087585 0.000238773 12 1 0.000015630 -0.000021069 -0.000289521 13 1 0.000050727 0.000026643 0.000027731 14 6 -0.000289524 0.000158686 -0.000044831 15 1 0.000168810 0.000021169 -0.000145583 16 1 -0.000027231 -0.000038895 -0.000059510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289524 RMS 0.000143621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547472 RMS 0.000157091 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 6.2949D-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 0.24963 0.29953 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40100 Eigenvalues --- 0.62983 0.67075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00806184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14452 -0.37595 0.23144 Iteration 1 RMS(Cart)= 0.00838910 RMS(Int)= 0.00001869 Iteration 2 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R2 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R3 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R5 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R10 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R11 2.84945 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 0.00005 0.00004 2.02820 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A3 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A4 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A5 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A15 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A16 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A17 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 3.13793 -0.00002 -0.00137 0.00181 0.00044 3.13838 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 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D5 -2.03927 0.00004 0.00202 0.01076 0.01278 -2.02649 D6 0.01630 0.00005 0.00235 0.00988 0.01223 0.02853 D7 2.14908 -0.00004 0.00187 0.00984 0.01171 2.16079 D8 1.10053 0.00008 0.00299 0.00977 0.01276 1.11329 D9 -3.12709 0.00009 0.00332 0.00889 0.01221 -3.11488 D10 -0.99431 -0.00001 0.00285 0.00884 0.01169 -0.98262 D11 -1.11653 -0.00001 0.00245 -0.00797 -0.00553 -1.12206 D12 3.06091 0.00003 0.00225 -0.00783 -0.00558 3.05533 D13 1.02081 -0.00007 0.00207 -0.00835 -0.00627 1.01454 D14 3.06091 0.00003 0.00225 -0.00783 -0.00558 3.05533 D15 0.95517 0.00007 0.00205 -0.00769 -0.00564 0.94954 D16 -1.08493 -0.00003 0.00188 -0.00820 -0.00633 -1.09126 D17 1.02081 -0.00007 0.00207 -0.00835 -0.00627 1.01454 D18 -1.08493 -0.00003 0.00188 -0.00820 -0.00633 -1.09126 D19 -3.12504 -0.00013 0.00170 -0.00872 -0.00702 -3.13206 D20 3.13793 -0.00002 -0.00137 0.00181 0.00044 3.13838 D21 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D22 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D23 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D24 2.14908 -0.00004 0.00187 0.00984 0.01171 2.16079 D25 -2.03927 0.00004 0.00202 0.01076 0.01278 -2.02649 D26 0.01630 0.00005 0.00235 0.00988 0.01223 0.02853 D27 -0.99431 -0.00001 0.00285 0.00884 0.01169 -0.98262 D28 1.10053 0.00008 0.00299 0.00977 0.01276 1.11329 D29 -3.12709 0.00009 0.00332 0.00889 0.01221 -3.11488 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027204 0.001800 NO RMS Displacement 0.008395 0.001200 NO Predicted change in Energy=-4.938867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513732 -0.109900 -0.257190 2 6 0 -2.138334 -0.986616 0.499156 3 1 0 -1.543009 -0.212732 -1.328606 4 1 0 -2.129381 -0.918856 1.571477 5 1 0 -2.683896 -1.810005 0.079249 6 6 0 -0.731979 1.073005 0.256502 7 1 0 -1.210126 1.990843 -0.075819 8 1 0 -0.736646 1.077879 1.341408 9 6 0 1.513731 -0.109909 0.257190 10 6 0 2.138329 -0.986630 -0.499156 11 1 0 1.543008 -0.212740 1.328606 12 1 0 2.129376 -0.918870 -1.571476 13 1 0 2.683886 -1.810021 -0.079247 14 6 0 0.731985 1.073001 -0.256503 15 1 0 1.210137 1.990836 0.075817 16 1 0 0.736652 1.077873 -1.341409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315607 0.000000 3 H 1.076737 2.072203 0.000000 4 H 2.092238 1.074497 3.041863 0.000000 5 H 2.091132 1.073279 2.415567 1.824384 0.000000 6 C 1.508072 2.505745 2.196237 2.765756 3.486136 7 H 2.130304 3.171346 2.556566 3.467703 4.079521 8 H 2.137802 2.633678 3.073252 2.445321 3.704687 9 C 3.070849 3.763608 3.445139 3.956515 4.532336 10 C 3.763608 4.391637 3.852162 4.743992 4.926089 11 H 3.445139 3.852162 4.072380 3.747536 4.688163 12 H 3.956515 4.743992 3.747536 5.292935 5.165908 13 H 4.532336 4.926089 4.688163 5.165908 5.370122 14 C 2.538208 3.612725 2.824555 3.936550 4.482488 15 H 3.455929 4.500745 3.795778 4.675007 5.441498 16 H 2.765965 3.989404 2.619672 4.548184 4.696622 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 2.538208 3.455929 2.765965 0.000000 10 C 3.612725 4.500745 3.989404 1.315607 0.000000 11 H 2.824555 3.795778 2.619672 1.076737 2.072203 12 H 3.936550 4.675007 4.548184 2.092238 1.074497 13 H 4.482488 5.441498 4.696622 2.091132 1.073279 14 C 1.551247 2.155661 2.170304 1.508072 2.505745 15 H 2.155661 2.425008 2.495030 2.130304 3.171346 16 H 2.170304 2.495030 3.060738 2.137802 2.633678 11 12 13 14 15 11 H 0.000000 12 H 3.041863 0.000000 13 H 2.415567 1.824384 0.000000 14 C 2.196237 2.765756 3.486136 0.000000 15 H 2.556566 3.467703 4.079521 1.086962 0.000000 16 H 3.073252 2.445321 3.704687 1.084927 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256727 1.513810 -0.109294 2 6 0 -0.499811 2.138178 -0.986012 3 1 0 1.328134 1.543415 -0.212125 4 1 0 -1.572129 2.128897 -0.918253 5 1 0 -0.080070 2.683867 -1.809402 6 6 0 -0.256727 0.731904 1.073613 7 1 0 0.075447 1.210155 1.991450 8 1 0 -1.341634 0.736238 1.078487 9 6 0 -0.256727 -1.513810 -0.109294 10 6 0 0.499811 -2.138178 -0.986012 11 1 0 -1.328134 -1.543415 -0.212125 12 1 0 1.572129 -2.128897 -0.918253 13 1 0 0.080070 -2.683867 -1.809402 14 6 0 0.256727 -0.731904 1.073613 15 1 0 -0.075447 -1.210155 1.991450 16 1 0 1.341634 -0.736238 1.078487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477705 2.1837425 1.7825006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7038187139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691665667 A.U. after 9 cycles Convg = 0.7977D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033981 -0.000024600 -0.000008637 2 6 -0.000118858 -0.000005624 -0.000014548 3 1 0.000071151 -0.000028536 -0.000064629 4 1 0.000047954 -0.000042501 0.000073452 5 1 0.000019629 -0.000013559 -0.000007922 6 6 0.000180870 0.000140600 -0.000090296 7 1 -0.000072877 -0.000001338 0.000049199 8 1 0.000035627 -0.000024443 0.000001731 9 6 -0.000033981 -0.000024599 0.000008638 10 6 0.000118858 -0.000005625 0.000014548 11 1 -0.000071151 -0.000028535 0.000064629 12 1 -0.000047954 -0.000042501 -0.000073452 13 1 -0.000019629 -0.000013559 0.000007922 14 6 -0.000180869 0.000140601 0.000090296 15 1 0.000072877 -0.000001339 -0.000049199 16 1 -0.000035627 -0.000024443 -0.000001731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180870 RMS 0.000066655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267052 RMS 0.000073182 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 1.3937D-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 0.21298 0.21965 Eigenvalues --- 0.22000 0.22616 0.28738 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.63090843D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13777 0.00444 -0.47976 0.33755 Iteration 1 RMS(Cart)= 0.00230373 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 2.07D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R2 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R3 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R4 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R5 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R10 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R11 2.84984 0.00007 -0.00001 0.00037 0.00037 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 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A3 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A4 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A5 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A15 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A16 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A17 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 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 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D5 -2.02649 0.00000 0.00126 0.00156 0.00282 -2.02367 D6 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D7 2.16079 -0.00006 0.00083 0.00061 0.00145 2.16224 D8 1.11329 0.00003 0.00291 0.00103 0.00393 1.11722 D9 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 D10 -0.98262 -0.00003 0.00248 0.00008 0.00257 -0.98005 D11 -1.12206 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D13 1.01454 -0.00001 -0.00072 0.00087 0.00014 1.01468 D14 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D15 0.94954 0.00004 -0.00052 0.00080 0.00028 0.94982 D16 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D17 1.01454 -0.00001 -0.00072 0.00087 0.00014 1.01468 D18 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D19 -3.13206 -0.00007 -0.00144 0.00021 -0.00123 -3.13329 D20 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 D21 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D22 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D23 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D24 2.16079 -0.00006 0.00083 0.00061 0.00145 2.16224 D25 -2.02649 0.00000 0.00126 0.00156 0.00282 -2.02367 D26 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D27 -0.98262 -0.00003 0.00248 0.00008 0.00257 -0.98005 D28 1.11329 0.00003 0.00291 0.00103 0.00393 1.11722 D29 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008531 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.350145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511859 -0.109985 -0.256794 2 6 0 -2.136937 -0.986636 0.499342 3 1 0 -1.538495 -0.214397 -1.328216 4 1 0 -2.129247 -0.918423 1.571741 5 1 0 -2.680363 -1.811325 0.079189 6 6 0 -0.731718 1.074282 0.256779 7 1 0 -1.211552 1.991572 -0.074662 8 1 0 -0.735676 1.078529 1.341695 9 6 0 1.511859 -0.109993 0.256794 10 6 0 2.136932 -0.986649 -0.499342 11 1 0 1.538493 -0.214405 1.328216 12 1 0 2.129241 -0.918437 -1.571741 13 1 0 2.680353 -1.811341 -0.079188 14 6 0 0.731725 1.074278 -0.256780 15 1 0 1.211564 1.991565 0.074661 16 1 0 0.735683 1.078524 -1.341696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 1.076826 2.072306 0.000000 4 H 2.092434 1.074594 3.042103 0.000000 5 H 2.091135 1.073291 2.415540 1.824477 0.000000 6 C 1.508266 2.506165 2.196312 2.766421 3.486472 7 H 2.130703 3.171047 2.558239 3.467114 4.079596 8 H 2.137801 2.634008 3.073206 2.445972 3.704995 9 C 3.067026 3.760458 3.439159 3.954781 4.527781 10 C 3.760458 4.389001 3.846058 4.742817 4.921496 11 H 3.439159 3.846058 4.065032 3.742628 4.680702 12 H 3.954781 4.742817 3.742628 5.293033 5.162859 13 H 4.527781 4.921496 4.680702 5.162859 5.363055 14 C 2.536956 3.612244 2.821799 3.936941 4.481286 15 H 3.455923 4.501388 3.794357 4.676568 5.441423 16 H 2.764237 3.988264 2.616048 4.547937 4.694626 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084931 1.751049 0.000000 9 C 2.536956 3.455923 2.764237 0.000000 10 C 3.612244 4.501388 3.988264 1.315668 0.000000 11 H 2.821799 3.794357 2.616048 1.076826 2.072306 12 H 3.936941 4.676568 4.547937 2.092434 1.074594 13 H 4.481286 5.441423 4.694626 2.091135 1.073291 14 C 1.550937 2.156599 2.169886 1.508266 2.506165 15 H 2.156599 2.427712 2.496147 2.130703 3.171047 16 H 2.169886 2.496147 3.060307 2.137801 2.634008 11 12 13 14 15 11 H 0.000000 12 H 3.042103 0.000000 13 H 2.415540 1.824477 0.000000 14 C 2.196312 2.766421 3.486472 0.000000 15 H 2.558239 3.467114 4.079596 1.086974 0.000000 16 H 3.073206 2.445972 3.704995 1.084931 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256784 1.511861 -0.109633 2 6 0 -0.499356 2.136931 -0.986287 3 1 0 1.328205 1.538503 -0.214045 4 1 0 -1.571755 2.129234 -0.918074 5 1 0 -0.079206 2.680358 -1.810978 6 6 0 -0.256784 0.731720 1.074635 7 1 0 0.074653 1.211558 1.991924 8 1 0 -1.341700 0.735670 1.078882 9 6 0 -0.256784 -1.511861 -0.109633 10 6 0 0.499356 -2.136931 -0.986287 11 1 0 -1.328205 -1.538503 -0.214045 12 1 0 1.571755 -2.129234 -0.918074 13 1 0 0.079206 -2.680358 -1.810978 14 6 0 0.256784 -0.731720 1.074635 15 1 0 -0.074653 -1.211558 1.991924 16 1 0 1.341700 -0.735670 1.078882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429584 2.1870312 1.7840780 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7376125407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.6675D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021505 -0.000030503 -0.000009452 2 6 0.000026278 -0.000001706 0.000005396 3 1 0.000006410 0.000008943 -0.000002255 4 1 -0.000009105 0.000002188 -0.000002258 5 1 -0.000004019 0.000010658 -0.000000970 6 6 0.000047453 0.000021661 0.000011067 7 1 0.000014064 -0.000013112 -0.000010032 8 1 0.000002233 0.000001871 0.000010972 9 6 0.000021504 -0.000030503 0.000009453 10 6 -0.000026278 -0.000001706 -0.000005396 11 1 -0.000006410 0.000008943 0.000002255 12 1 0.000009105 0.000002188 0.000002258 13 1 0.000004019 0.000010658 0.000000970 14 6 -0.000047453 0.000021661 -0.000011067 15 1 -0.000014064 -0.000013112 0.000010032 16 1 -0.000002233 0.000001871 -0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047453 RMS 0.000015808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057506 RMS 0.000010091 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 3.5133D-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 --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19918 0.21963 Eigenvalues --- 0.22000 0.22428 0.27941 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68262947D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88882 0.14241 -0.00090 -0.07229 0.04196 Iteration 1 RMS(Cart)= 0.00082742 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.94D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R2 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R10 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 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 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A3 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A4 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A5 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A15 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A16 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A17 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 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 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D5 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D6 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D7 2.16224 0.00001 0.00076 0.00009 0.00085 2.16308 D8 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D9 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D10 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D11 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D16 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D17 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D18 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D19 -3.13329 0.00000 0.00040 0.00037 0.00077 -3.13252 D20 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D21 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D22 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D23 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D24 2.16224 0.00001 0.00076 0.00009 0.00085 2.16308 D25 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D26 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D27 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D28 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D29 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002410 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-3.565922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511639 -0.110355 -0.256548 2 6 0 -2.137368 -0.986374 0.499770 3 1 0 -1.537575 -0.215415 -1.327924 4 1 0 -2.130522 -0.917378 1.572123 5 1 0 -2.680830 -1.811113 0.079780 6 6 0 -0.731665 1.074170 0.256755 7 1 0 -1.211521 1.991272 -0.075115 8 1 0 -0.735701 1.078810 1.341684 9 6 0 1.511638 -0.110364 0.256548 10 6 0 2.137362 -0.986387 -0.499769 11 1 0 1.537574 -0.215423 1.327925 12 1 0 2.130516 -0.917392 -1.572122 13 1 0 2.680820 -1.811129 -0.079779 14 6 0 0.731672 1.074165 -0.256756 15 1 0 1.211533 1.991265 0.075114 16 1 0 0.735708 1.078805 -1.341685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.092448 1.074592 3.042139 0.000000 5 H 2.091101 1.073284 2.415557 1.824469 0.000000 6 C 1.508290 2.506171 2.196298 2.766452 3.486462 7 H 2.130687 3.170814 2.558380 3.466728 4.079338 8 H 2.137882 2.634098 3.073244 2.446098 3.705076 9 C 3.066508 3.760557 3.437919 3.955672 4.527757 10 C 3.760557 4.390033 3.845179 4.744716 4.922502 11 H 3.437919 3.845179 4.063259 3.742633 4.679639 12 H 3.955672 4.744716 3.742633 5.295538 5.164937 13 H 4.527757 4.922502 4.679639 5.164937 5.364024 14 C 2.536834 3.612414 2.821329 3.937409 4.481434 15 H 3.455788 4.501311 3.794146 4.676598 5.441378 16 H 2.764451 3.988794 2.615914 4.548659 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 C 3.612414 4.501311 3.988794 1.315660 0.000000 11 H 2.821329 3.794146 2.615914 1.076828 2.072341 12 H 3.937409 4.676598 4.548659 2.092448 1.074592 13 H 4.481434 5.441378 4.695202 2.091101 1.073284 14 C 1.550822 2.156403 2.169842 1.508290 2.506171 15 H 2.156403 2.427706 2.495695 2.130687 3.170814 16 H 2.169842 2.495695 3.060313 2.137882 2.634098 11 12 13 14 15 11 H 0.000000 12 H 3.042139 0.000000 13 H 2.415557 1.824469 0.000000 14 C 2.196298 2.766452 3.486462 0.000000 15 H 2.558380 3.466728 4.079338 1.086957 0.000000 16 H 3.073244 2.446098 3.705076 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511615 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537452 -0.215015 4 1 0 -1.571925 2.130665 -0.916982 5 1 0 -0.079531 2.680832 -1.810717 6 6 0 -0.256688 0.731692 1.074571 7 1 0 0.075227 1.211520 1.991672 8 1 0 -1.341617 0.735828 1.079211 9 6 0 -0.256688 -1.511615 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537452 -0.215015 12 1 0 1.571925 -2.130665 -0.916982 13 1 0 0.079531 -2.680832 -1.810717 14 6 0 0.256688 -0.731692 1.074571 15 1 0 -0.075227 -1.211520 1.991672 16 1 0 1.341617 -0.735828 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7382879036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.4862D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014617 -0.000007125 0.000002995 2 6 -0.000005296 0.000006969 -0.000000130 3 1 0.000003532 0.000002601 0.000001132 4 1 0.000002303 -0.000001720 -0.000001497 5 1 0.000002845 -0.000003111 0.000000024 6 6 0.000009265 0.000004961 -0.000002054 7 1 -0.000004075 -0.000001316 -0.000000553 8 1 -0.000001416 -0.000001260 -0.000002366 9 6 0.000014617 -0.000007125 -0.000002995 10 6 0.000005296 0.000006969 0.000000130 11 1 -0.000003532 0.000002601 -0.000001132 12 1 -0.000002303 -0.000001720 0.000001497 13 1 -0.000002845 -0.000003111 -0.000000024 14 6 -0.000009265 0.000004961 0.000002054 15 1 0.000004075 -0.000001316 0.000000553 16 1 0.000001416 -0.000001260 0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014617 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010273 RMS 0.000003236 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= -2.78D-08 DEPred=-3.57D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.41D-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 0.03270 0.03731 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20599 0.21963 Eigenvalues --- 0.22000 0.22800 0.28648 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.65003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61064014D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84606 0.15547 -0.00230 0.00476 -0.00399 Iteration 1 RMS(Cart)= 0.00009081 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A3 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A4 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A5 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A15 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A16 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A17 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 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 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D5 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D6 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D7 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D8 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D9 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D10 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D21 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D22 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D23 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D24 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D25 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D26 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D27 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D28 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D29 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.410902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.9751 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3201 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8382 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 124.9751 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.3201 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8623 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.8382 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.7198 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.1143 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.3267 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.8392 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -115.9106 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 1.8382 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 64.0448 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -178.2065 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 58.1753 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1753 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -179.4799 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) 179.7198 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) -0.1143 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) -0.3267 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) 179.8392 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -115.9106 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 1.8382 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 64.0448 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511639 -0.110355 -0.256548 2 6 0 -2.137368 -0.986374 0.499770 3 1 0 -1.537575 -0.215415 -1.327924 4 1 0 -2.130522 -0.917378 1.572123 5 1 0 -2.680830 -1.811113 0.079780 6 6 0 -0.731665 1.074170 0.256755 7 1 0 -1.211521 1.991272 -0.075115 8 1 0 -0.735701 1.078810 1.341684 9 6 0 1.511638 -0.110364 0.256548 10 6 0 2.137362 -0.986387 -0.499769 11 1 0 1.537574 -0.215423 1.327925 12 1 0 2.130516 -0.917392 -1.572122 13 1 0 2.680820 -1.811129 -0.079779 14 6 0 0.731672 1.074165 -0.256756 15 1 0 1.211533 1.991265 0.075114 16 1 0 0.735708 1.078805 -1.341685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.092448 1.074592 3.042139 0.000000 5 H 2.091101 1.073284 2.415557 1.824469 0.000000 6 C 1.508290 2.506171 2.196298 2.766452 3.486462 7 H 2.130687 3.170814 2.558380 3.466728 4.079338 8 H 2.137882 2.634098 3.073244 2.446098 3.705076 9 C 3.066508 3.760557 3.437919 3.955672 4.527757 10 C 3.760557 4.390033 3.845179 4.744716 4.922502 11 H 3.437919 3.845179 4.063259 3.742633 4.679639 12 H 3.955672 4.744716 3.742633 5.295538 5.164937 13 H 4.527757 4.922502 4.679639 5.164937 5.364024 14 C 2.536834 3.612414 2.821329 3.937409 4.481434 15 H 3.455788 4.501311 3.794146 4.676598 5.441378 16 H 2.764451 3.988794 2.615914 4.548659 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 C 3.612414 4.501311 3.988794 1.315660 0.000000 11 H 2.821329 3.794146 2.615914 1.076828 2.072341 12 H 3.937409 4.676598 4.548659 2.092448 1.074592 13 H 4.481434 5.441378 4.695202 2.091101 1.073284 14 C 1.550822 2.156403 2.169842 1.508290 2.506171 15 H 2.156403 2.427706 2.495695 2.130687 3.170814 16 H 2.169842 2.495695 3.060313 2.137882 2.634098 11 12 13 14 15 11 H 0.000000 12 H 3.042139 0.000000 13 H 2.415557 1.824469 0.000000 14 C 2.196298 2.766452 3.486462 0.000000 15 H 2.558380 3.466728 4.079338 1.086957 0.000000 16 H 3.073244 2.446098 3.705076 1.084947 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511615 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537452 -0.215015 4 1 0 -1.571925 2.130665 -0.916982 5 1 0 -0.079531 2.680832 -1.810717 6 6 0 -0.256688 0.731692 1.074571 7 1 0 0.075227 1.211520 1.991672 8 1 0 -1.341617 0.735828 1.079211 9 6 0 -0.256688 -1.511615 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537452 -0.215015 12 1 0 1.571925 -2.130665 -0.916982 13 1 0 0.079531 -2.680832 -1.810717 14 6 0 0.256688 -0.731692 1.074571 15 1 0 -0.075227 -1.211520 1.991672 16 1 0 1.341617 -0.735828 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 5.266748 0.549010 0.398152 -0.055068 -0.051146 0.267077 2 C 0.549010 5.187656 -0.040205 0.399978 0.396374 -0.078349 3 H 0.398152 -0.040205 0.461019 0.002328 -0.002165 -0.041260 4 H -0.055068 0.399978 0.002328 0.472004 -0.021818 -0.001964 5 H -0.051146 0.396374 -0.002165 -0.021818 0.467188 0.002631 6 C 0.267077 -0.078349 -0.041260 -0.001964 0.002631 5.458653 7 H -0.048813 0.000533 -0.000154 0.000080 -0.000064 0.387702 8 H -0.050528 0.001954 0.002267 0.002358 0.000056 0.391223 9 C 0.001762 0.000696 0.000186 0.000027 0.000006 -0.090307 10 C 0.000696 -0.000064 0.000060 0.000000 0.000004 0.000848 11 H 0.000186 0.000060 0.000019 0.000028 0.000001 -0.000404 12 H 0.000027 0.000000 0.000028 0.000000 0.000000 0.000001 13 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.000071 14 C -0.090307 0.000848 -0.000404 0.000001 -0.000071 0.248416 15 H 0.003923 -0.000049 -0.000024 0.000000 0.000001 -0.045026 16 H -0.001258 0.000080 0.001946 0.000004 0.000001 -0.041200 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000696 0.000186 0.000027 2 C 0.000533 0.001954 0.000696 -0.000064 0.000060 0.000000 3 H -0.000154 0.002267 0.000186 0.000060 0.000019 0.000028 4 H 0.000080 0.002358 0.000027 0.000000 0.000028 0.000000 5 H -0.000064 0.000056 0.000006 0.000004 0.000001 0.000000 6 C 0.387702 0.391223 -0.090307 0.000848 -0.000404 0.000001 7 H 0.503809 -0.023223 0.003923 -0.000049 -0.000024 0.000000 8 H -0.023223 0.501007 -0.001258 0.000080 0.001946 0.000004 9 C 0.003923 -0.001258 5.266748 0.549010 0.398152 -0.055068 10 C -0.000049 0.000080 0.549010 5.187656 -0.040205 0.399978 11 H -0.000024 0.001946 0.398152 -0.040205 0.461019 0.002328 12 H 0.000000 0.000004 -0.055068 0.399978 0.002328 0.472004 13 H 0.000001 0.000001 -0.051146 0.396374 -0.002165 -0.021818 14 C -0.045026 -0.041200 0.267077 -0.078349 -0.041260 -0.001964 15 H -0.001409 -0.001294 -0.048813 0.000533 -0.000154 0.000080 16 H -0.001294 0.002908 -0.050528 0.001954 0.002267 0.002358 13 14 15 16 1 C 0.000006 -0.090307 0.003923 -0.001258 2 C 0.000004 0.000848 -0.000049 0.000080 3 H 0.000001 -0.000404 -0.000024 0.001946 4 H 0.000000 0.000001 0.000000 0.000004 5 H 0.000000 -0.000071 0.000001 0.000001 6 C -0.000071 0.248416 -0.045026 -0.041200 7 H 0.000001 -0.045026 -0.001409 -0.001294 8 H 0.000001 -0.041200 -0.001294 0.002908 9 C -0.051146 0.267077 -0.048813 -0.050528 10 C 0.396374 -0.078349 0.000533 0.001954 11 H -0.002165 -0.041260 -0.000154 0.002267 12 H -0.021818 -0.001964 0.000080 0.002358 13 H 0.467188 0.002631 -0.000064 0.000056 14 C 0.002631 5.458653 0.387702 0.391223 15 H -0.000064 0.387702 0.503809 -0.023223 16 H 0.000056 0.391223 -0.023223 0.501007 Mulliken atomic charges: 1 1 C -0.190465 2 C -0.418525 3 H 0.218208 4 H 0.202042 5 H 0.209003 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.190465 10 C -0.418525 11 H 0.218208 12 H 0.202042 13 H 0.209003 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 2 C -0.007480 6 C -0.020263 9 C 0.027743 10 C -0.007480 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2974 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382879036D+02 E-N=-9.757276559102D+02 KE= 2.312793206608D+02 Symmetry A KE= 1.166988399631D+02 Symmetry B KE= 1.145804806977D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|JL5810|07-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Chair HF 3-21G optimisation from IRC||0,1|C,- 1.5116385863,-0.1103553296,-0.2565478406|C,-2.1373675772,-0.9863737724 ,0.4997697833|H,-1.5375750303,-0.2154145865,-1.3279244169|H,-2.1305218 229,-0.9173783692,1.5721227337|H,-2.680830381,-1.8111127131,0.07978007 97|C,-0.7316651736,1.0741696615,0.2567548971|H,-1.2115207989,1.9912723 133,-0.0751152687|H,-0.735701131,1.0788104849,1.341684167|C,1.51163796 18,-0.1103640762,0.2565478436|C,2.1373617654,-0.9863868274,-0.49976908 16|H,1.5375737838,-0.2154226323,1.3279245036|H,2.1305164197,-0.9173922 389,-1.572122087|H,2.6808196855,-1.8111286513,-0.0797787204|C,0.731671 5633,1.0741651241,-0.2567558387|H,1.2115326193,1.9912651991,0.07511359 56|H,0.7357075483,1.0788050584,-1.3416851124||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.691667|RMSD=4.862e-009|RMSF=4.749e-006|Dipole=0.000 0004,0.1497263,0.|Quadrupole=-2.2072978,0.3270819,1.8802159,0.0000076, 0.1187531,0.0000003|PG=C02 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:39:40 2013.