Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\All the Gauche and A nti Bits\Gauche 6\gauche_opt6.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.18089 -0.78968 -3.95057 H -2.29392 -0.0944 -4.76193 H -2.90694 -1.57829 -3.8937 C -1.20666 -0.6778 -3.07223 H -1.12526 -1.39432 -2.27196 C -0.14759 0.39738 -3.08552 H -0.33806 1.10241 -3.88609 H -0.1829 0.9421 -2.14588 C 1.27752 -0.19637 -3.2564 H 1.46616 -0.88795 -2.43906 H 2.00915 0.60081 -3.18525 C 1.43096 -0.91262 -4.57506 H 2.39321 -1.3585 -4.75126 C 0.47844 -1.02945 -5.47602 H 0.6338 -1.55734 -6.39773 H -0.49683 -0.60139 -5.33169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0872 estimate D2E/DX2 ! ! R10 R(9,11) 1.0844 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3751 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7803 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8444 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6725 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0269 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2998 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.2829 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0674 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8681 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8767 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1896 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4549 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6421 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3175 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7779 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5329 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7253 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7429 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5478 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.5324 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9135 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7766 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.962 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2614 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9924 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3446 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1893 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8371 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 3.5157 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 121.81 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -118.2147 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -176.8228 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -58.5285 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 61.4468 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.68 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -175.7551 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 62.5422 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 178.9629 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 61.8878 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.8149 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.6534 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -55.4217 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -177.1244 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -179.2726 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.1974 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -58.68 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.3952 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 59.2701 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -121.6547 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.4492 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.641 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.4118 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.6784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180891 -0.789676 -3.950575 2 1 0 -2.293916 -0.094401 -4.761929 3 1 0 -2.906942 -1.578289 -3.893698 4 6 0 -1.206665 -0.677798 -3.072235 5 1 0 -1.125261 -1.394321 -2.271960 6 6 0 -0.147586 0.397384 -3.085521 7 1 0 -0.338059 1.102415 -3.886091 8 1 0 -0.182904 0.942104 -2.145876 9 6 0 1.277517 -0.196366 -3.256404 10 1 0 1.466155 -0.887954 -2.439060 11 1 0 2.009154 0.600809 -3.185248 12 6 0 1.430963 -0.912618 -4.575057 13 1 0 2.393212 -1.358501 -4.751265 14 6 0 0.478440 -1.029449 -5.476017 15 1 0 0.633802 -1.557339 -6.397734 16 1 0 -0.496825 -0.601390 -5.331694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073451 1.825254 0.000000 4 C 1.316477 2.092255 2.092040 0.000000 5 H 2.073089 3.042284 2.416251 1.077252 0.000000 6 C 2.508337 2.767476 3.488622 1.509251 2.197256 7 H 2.642005 2.454554 3.712869 2.141493 3.075515 8 H 3.201242 3.517734 4.102152 2.128452 2.522462 9 C 3.576936 3.877130 4.452589 2.537095 2.859644 10 H 3.949086 4.490388 4.660099 2.754822 2.645707 11 H 4.480586 4.635262 5.423871 3.462528 3.826120 12 C 3.667503 3.818262 4.441260 3.044782 3.474273 13 H 4.678363 4.854609 5.373580 4.030088 4.304403 14 C 3.075143 3.011676 3.777006 2.956587 3.601523 15 H 3.807938 3.658904 4.336762 3.901263 4.488083 16 H 2.186097 1.952231 2.971671 2.369571 3.222677 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086693 1.754457 0.000000 9 C 1.553274 2.166431 2.159216 0.000000 10 H 2.161983 3.051337 2.480820 1.087165 0.000000 11 H 2.168607 2.500440 2.449877 1.084365 1.751588 12 C 2.535082 2.768478 3.456223 1.508446 2.136428 13 H 3.509058 3.776834 4.326338 2.197713 2.535180 14 C 2.853460 2.781974 3.926097 2.501846 3.196671 15 H 3.924572 3.785123 4.999252 3.483471 4.100242 16 H 2.482904 2.240073 3.553922 2.760284 3.507527 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 2.537480 1.075073 0.000000 14 C 3.201320 1.316313 2.073618 0.000000 15 H 4.107221 2.091240 2.417834 1.073484 0.000000 16 H 3.511759 2.094214 3.043424 1.074805 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037590 0.635122 -0.019557 2 1 0 -1.960235 1.059090 0.964691 3 1 0 -2.743438 1.096837 -0.683556 4 6 0 -1.308489 -0.396795 -0.389250 5 1 0 -1.413483 -0.794649 -1.384821 6 6 0 -0.294700 -1.097706 0.481838 7 1 0 -0.295228 -0.669966 1.477477 8 1 0 -0.566187 -2.146313 0.569126 9 6 0 1.138041 -1.008471 -0.111415 10 1 0 1.132499 -1.456298 -1.102045 11 1 0 1.817989 -1.586465 0.504573 12 6 0 1.619037 0.418458 -0.200437 13 1 0 2.601949 0.551386 -0.615162 14 6 0 0.916569 1.467324 0.172518 15 1 0 1.299845 2.465898 0.081320 16 1 0 -0.070927 1.372890 0.586211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2642491 2.9854170 2.1239156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5047433575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677413122 A.U. after 12 cycles Convg = 0.8035D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17196 -11.16868 -11.16773 -11.16413 -11.15561 Alpha occ. eigenvalues -- -11.14570 -1.10499 -1.04163 -0.97575 -0.87288 Alpha occ. eigenvalues -- -0.76981 -0.72952 -0.66601 -0.63116 -0.61956 Alpha occ. eigenvalues -- -0.56968 -0.54946 -0.53725 -0.48652 -0.48241 Alpha occ. eigenvalues -- -0.46865 -0.36923 -0.33910 Alpha virt. eigenvalues -- 0.18154 0.20422 0.27859 0.29331 0.30848 Alpha virt. eigenvalues -- 0.32796 0.35564 0.35770 0.36478 0.38093 Alpha virt. eigenvalues -- 0.38587 0.41502 0.43100 0.50738 0.54515 Alpha virt. eigenvalues -- 0.60412 0.61710 0.88009 0.91837 0.93685 Alpha virt. eigenvalues -- 0.94617 0.97685 1.03052 1.03335 1.05917 Alpha virt. eigenvalues -- 1.07718 1.09625 1.11926 1.13655 1.17467 Alpha virt. eigenvalues -- 1.20262 1.24517 1.30226 1.33420 1.35332 Alpha virt. eigenvalues -- 1.36239 1.38453 1.39960 1.41454 1.43201 Alpha virt. eigenvalues -- 1.45980 1.50218 1.60615 1.65558 1.69720 Alpha virt. eigenvalues -- 1.76147 1.81169 2.04207 2.09323 2.28584 Alpha virt. eigenvalues -- 2.58079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227255 0.403420 0.397793 0.544405 -0.039897 -0.080020 2 H 0.403420 0.476690 -0.020928 -0.057778 0.002265 -0.001485 3 H 0.397793 -0.020928 0.459921 -0.049373 -0.002193 0.002567 4 C 0.544405 -0.057778 -0.049373 5.286308 0.399162 0.268313 5 H -0.039897 0.002265 -0.002193 0.399162 0.454803 -0.039767 6 C -0.080020 -0.001485 0.002567 0.268313 -0.039767 5.461387 7 H 0.001974 0.002189 0.000055 -0.050658 0.002185 0.391943 8 H 0.001068 -0.000011 -0.000063 -0.045817 -0.000765 0.391698 9 C 0.001031 0.000119 -0.000074 -0.091592 0.000150 0.254395 10 H 0.000157 0.000005 0.000001 -0.001411 0.001780 -0.042678 11 H -0.000052 -0.000002 0.000001 0.003590 -0.000033 -0.037782 12 C 0.001297 0.000060 -0.000016 0.004694 0.000097 -0.082487 13 H -0.000021 -0.000001 0.000000 -0.000112 -0.000006 0.002417 14 C -0.017200 -0.001928 0.000354 -0.018979 0.000016 -0.005426 15 H 0.000300 0.000031 -0.000009 0.000203 -0.000001 -0.000009 16 H -0.007534 -0.000557 0.000194 -0.008289 0.000252 -0.003100 7 8 9 10 11 12 1 C 0.001974 0.001068 0.001031 0.000157 -0.000052 0.001297 2 H 0.002189 -0.000011 0.000119 0.000005 -0.000002 0.000060 3 H 0.000055 -0.000063 -0.000074 0.000001 0.000001 -0.000016 4 C -0.050658 -0.045817 -0.091592 -0.001411 0.003590 0.004694 5 H 0.002185 -0.000765 0.000150 0.001780 -0.000033 0.000097 6 C 0.391943 0.391698 0.254395 -0.042678 -0.037782 -0.082487 7 H 0.494628 -0.022110 -0.041622 0.003165 -0.002047 -0.000715 8 H -0.022110 0.491122 -0.043226 -0.001012 -0.001814 0.003536 9 C -0.041622 -0.043226 5.445302 0.382397 0.388251 0.264374 10 H 0.003165 -0.001012 0.382397 0.516151 -0.027249 -0.048390 11 H -0.002047 -0.001814 0.388251 -0.027249 0.500530 -0.047466 12 C -0.000715 0.003536 0.264374 -0.048390 -0.047466 5.274387 13 H -0.000014 -0.000032 -0.040259 -0.000698 -0.000544 0.404844 14 C 0.000728 -0.000015 -0.075324 0.001087 0.001014 0.547015 15 H -0.000013 0.000000 0.002756 -0.000052 -0.000053 -0.049978 16 H 0.000077 0.000196 -0.003483 0.000104 0.000021 -0.053410 13 14 15 16 1 C -0.000021 -0.017200 0.000300 -0.007534 2 H -0.000001 -0.001928 0.000031 -0.000557 3 H 0.000000 0.000354 -0.000009 0.000194 4 C -0.000112 -0.018979 0.000203 -0.008289 5 H -0.000006 0.000016 -0.000001 0.000252 6 C 0.002417 -0.005426 -0.000009 -0.003100 7 H -0.000014 0.000728 -0.000013 0.000077 8 H -0.000032 -0.000015 0.000000 0.000196 9 C -0.040259 -0.075324 0.002756 -0.003483 10 H -0.000698 0.001087 -0.000052 0.000104 11 H -0.000544 0.001014 -0.000053 0.000021 12 C 0.404844 0.547015 -0.049978 -0.053410 13 H 0.461568 -0.042614 -0.002644 0.002129 14 C -0.042614 5.230203 0.396849 0.400673 15 H -0.002644 0.396849 0.470206 -0.021492 16 H 0.002129 0.400673 -0.021492 0.459401 Mulliken atomic charges: 1 1 C -0.433977 2 H 0.197910 3 H 0.211770 4 C -0.182667 5 H 0.221951 6 C -0.479966 7 H 0.220237 8 H 0.227246 9 C -0.443195 10 H 0.216645 11 H 0.223634 12 C -0.217844 13 H 0.215986 14 C -0.416452 15 H 0.203904 16 H 0.234819 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024297 4 C 0.039283 6 C -0.032483 9 C -0.002916 12 C -0.001858 14 C 0.022271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 634.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1030 Y= -0.4305 Z= -0.0911 Tot= 0.4519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3893 YY= -37.5676 ZZ= -39.2533 XY= -1.7213 XZ= -0.3260 YZ= 0.9309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6526 YY= 1.1691 ZZ= -0.5166 XY= -1.7213 XZ= -0.3260 YZ= 0.9309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4872 YYY= 1.0124 ZZZ= -0.5591 XYY= 0.3825 XXY= 4.0642 XXZ= -5.1107 XZZ= -3.1928 YZZ= -2.1918 YYZ= 0.6510 XYZ= -1.8443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.4171 YYYY= -278.3976 ZZZZ= -86.6652 XXXY= -14.4666 XXXZ= 1.0758 YYYX= 3.7461 YYYZ= 0.5707 ZZZX= 0.3795 ZZZY= 3.3980 XXYY= -126.4221 XXZZ= -96.0705 YYZZ= -64.3849 XXYZ= -3.4676 YYXZ= -0.2027 ZZXY= -4.0126 N-N= 2.265047433575D+02 E-N=-9.913427047471D+02 KE= 2.313532394301D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007421411 0.001300846 0.011229828 2 1 -0.002869543 0.000307419 0.001026328 3 1 -0.000055077 0.000296770 -0.000165461 4 6 -0.006220056 0.000290637 0.004844648 5 1 0.000184857 -0.000051027 -0.000701388 6 6 0.003795847 0.000707662 0.002052897 7 1 -0.000395908 0.001024738 0.000998305 8 1 -0.000437219 0.000461719 -0.000534978 9 6 -0.010908252 0.000763871 -0.000554188 10 1 0.001854389 -0.000146355 -0.000560804 11 1 0.000826318 0.000592438 0.000604075 12 6 0.001752221 -0.002819673 -0.001607706 13 1 0.000645900 -0.001231237 -0.000174420 14 6 0.001856148 0.005272515 -0.008016221 15 1 0.001787228 -0.000309192 -0.000198356 16 1 0.015604557 -0.006461131 -0.008242560 ------------------------------------------------------------------- Cartesian Forces: Max 0.015604557 RMS 0.004256893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082216524 RMS 0.016157409 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27375 0.31426 0.31507 Eigenvalues --- 0.35142 0.35198 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62817 0.62859 RFO step: Lambda=-7.31798870D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.32914279 RMS(Int)= 0.01778043 Iteration 2 RMS(Cart)= 0.04474743 RMS(Int)= 0.00115674 Iteration 3 RMS(Cart)= 0.00107990 RMS(Int)= 0.00109670 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00109670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00027 0.00000 -0.00042 -0.00042 2.03002 R2 2.02853 -0.00019 0.00000 -0.00029 -0.00029 2.02824 R3 2.48778 -0.00057 0.00000 -0.00055 -0.00055 2.48723 R4 2.03571 -0.00047 0.00000 -0.00074 -0.00074 2.03498 R5 2.85207 0.01011 0.00000 0.01771 0.01771 2.86978 R6 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R7 2.05355 -0.00022 0.00000 -0.00035 -0.00035 2.05320 R8 2.93526 0.01603 0.00000 0.03136 0.03136 2.96662 R9 2.05444 -0.00001 0.00000 -0.00001 -0.00001 2.05443 R10 2.04915 0.00103 0.00000 0.00164 0.00164 2.05079 R11 2.85055 0.02078 0.00000 0.03632 0.03632 2.88687 R12 2.03159 0.00112 0.00000 0.00173 0.00173 2.03332 R13 2.48747 -0.00253 0.00000 -0.00245 -0.00245 2.48502 R14 2.02859 0.00058 0.00000 0.00089 0.00089 2.02948 R15 2.03109 -0.01784 0.00000 -0.02755 -0.02755 2.00354 A1 2.03113 -0.00142 0.00000 -0.00414 -0.00417 2.02696 A2 2.12547 0.00230 0.00000 0.00668 0.00665 2.13212 A3 2.12659 -0.00088 0.00000 -0.00257 -0.00260 2.12398 A4 2.08868 -0.00753 0.00000 -0.01741 -0.01764 2.07104 A5 2.18213 0.01490 0.00000 0.03452 0.03429 2.21642 A6 2.01236 -0.00734 0.00000 -0.01690 -0.01713 1.99523 A7 1.92480 -0.00318 0.00000 0.02024 0.01674 1.94154 A8 1.90358 -0.01685 0.00000 -0.06354 -0.06181 1.84177 A9 1.95247 0.03306 0.00000 0.08052 0.07894 2.03141 A10 1.88280 0.00363 0.00000 -0.00443 -0.00418 1.87863 A11 1.90572 -0.00267 0.00000 0.01866 0.01540 1.92112 A12 1.89289 -0.01518 0.00000 -0.05582 -0.05413 1.83876 A13 1.89616 -0.02585 0.00000 -0.05431 -0.05682 1.83934 A14 1.90795 -0.01897 0.00000 -0.03921 -0.03762 1.87033 A15 1.95089 0.08222 0.00000 0.19873 0.19874 2.14963 A16 1.87680 0.01011 0.00000 -0.00472 -0.00841 1.86839 A17 1.91507 -0.01817 0.00000 -0.02600 -0.02761 1.88746 A18 1.91537 -0.03192 0.00000 -0.08179 -0.08190 1.83348 A19 2.01669 -0.02281 0.00000 -0.05250 -0.05267 1.96402 A20 2.17350 0.04628 0.00000 0.10720 0.10704 2.28054 A21 2.09288 -0.02341 0.00000 -0.05422 -0.05438 2.03850 A22 2.12540 -0.00577 0.00000 -0.01680 -0.01684 2.10856 A23 2.12864 0.00811 0.00000 0.02360 0.02356 2.15219 A24 2.02914 -0.00234 0.00000 -0.00682 -0.00687 2.02227 D1 -3.14146 -0.00492 0.00000 -0.03476 -0.03473 3.10700 D2 -0.00601 0.00072 0.00000 0.00759 0.00757 0.00155 D3 0.00330 -0.00273 0.00000 -0.02058 -0.02056 -0.01725 D4 3.13875 0.00291 0.00000 0.02177 0.02174 -3.12269 D5 0.06136 -0.00019 0.00000 -0.02714 -0.02649 0.03487 D6 2.12599 -0.00785 0.00000 -0.05906 -0.05872 2.06727 D7 -2.06324 -0.01712 0.00000 -0.12009 -0.12113 -2.18437 D8 -3.08614 0.00523 0.00000 0.01354 0.01422 -3.07192 D9 -1.02152 -0.00244 0.00000 -0.01837 -0.01800 -1.03952 D10 1.07245 -0.01171 0.00000 -0.07941 -0.08042 0.99203 D11 -1.02416 0.00601 0.00000 0.06452 0.06608 -0.95808 D12 -3.06751 0.01912 0.00000 0.12281 0.12353 -2.94398 D13 1.09157 0.01827 0.00000 0.12204 0.12238 1.21395 D14 3.12349 -0.01013 0.00000 -0.02775 -0.02768 3.09581 D15 1.08015 0.00298 0.00000 0.03053 0.02977 1.10991 D16 -1.04397 0.00213 0.00000 0.02977 0.02862 -1.01534 D17 1.07606 -0.00442 0.00000 -0.00134 -0.00091 1.07514 D18 -0.96729 0.00868 0.00000 0.05695 0.05653 -0.91076 D19 -3.09140 0.00783 0.00000 0.05618 0.05539 -3.03601 D20 -3.12890 0.00274 0.00000 0.02017 0.01815 -3.11074 D21 -0.00345 0.00729 0.00000 0.05425 0.05232 0.04887 D22 -1.02416 0.01157 0.00000 0.06391 0.06382 -0.96034 D23 2.10129 0.01613 0.00000 0.09799 0.09798 2.19927 D24 1.03446 -0.00598 0.00000 -0.00612 -0.00414 1.03032 D25 -2.12327 -0.00142 0.00000 0.02796 0.03002 -2.09325 D26 -3.13198 -0.00271 0.00000 -0.01985 -0.01978 3.13142 D27 0.01119 0.00011 0.00000 -0.00163 -0.00157 0.00962 D28 -0.00719 0.00207 0.00000 0.01573 0.01567 0.00848 D29 3.13598 0.00489 0.00000 0.03395 0.03388 -3.11332 Item Value Threshold Converged? Maximum Force 0.082217 0.000450 NO RMS Force 0.016157 0.000300 NO Maximum Displacement 1.314764 0.001800 NO RMS Displacement 0.361442 0.001200 NO Predicted change in Energy=-3.938901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496489 -0.671793 -3.628984 2 1 0 -2.719332 0.049818 -4.392930 3 1 0 -3.252213 -1.410502 -3.441482 4 6 0 -1.371573 -0.644574 -2.946221 5 1 0 -1.220256 -1.376202 -2.170685 6 6 0 -0.236778 0.353698 -3.094241 7 1 0 -0.470419 1.106253 -3.838102 8 1 0 -0.161872 0.853581 -2.132467 9 6 0 1.189052 -0.245504 -3.363419 10 1 0 1.363371 -0.950043 -2.554004 11 1 0 1.903892 0.561946 -3.241948 12 6 0 1.576227 -0.923934 -4.676277 13 1 0 2.584786 -1.298672 -4.664935 14 6 0 0.892109 -1.096444 -5.786004 15 1 0 1.329545 -1.596484 -6.629801 16 1 0 -0.099856 -0.746535 -5.918863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073297 1.822568 0.000000 4 C 1.316184 2.095614 2.090152 0.000000 5 H 2.061940 3.036303 2.396863 1.076863 0.000000 6 C 2.538479 2.818157 3.510816 1.518623 2.193795 7 H 2.703727 2.545878 3.772233 2.161695 3.083037 8 H 3.164927 3.506612 4.048432 2.090464 2.468515 9 C 3.719605 4.052477 4.592183 2.624902 2.916480 10 H 4.016408 4.588010 4.722633 2.779760 2.646446 11 H 4.586422 4.791788 5.524109 3.503115 3.829402 12 C 4.212768 4.413649 5.007525 3.429382 3.781912 13 H 5.223555 5.479605 5.964889 4.362865 4.550345 14 C 4.039266 4.036964 4.771879 3.659619 4.196533 15 H 4.949596 4.909919 5.585023 4.665933 5.141375 16 H 3.315568 3.134375 4.063943 3.234851 3.962401 6 7 8 9 10 6 C 0.000000 7 H 1.083631 0.000000 8 H 1.086509 1.751638 0.000000 9 C 1.569870 2.192354 2.132657 0.000000 10 H 2.133560 3.039745 2.399400 1.087160 0.000000 11 H 2.155842 2.507793 2.362918 1.085231 1.746866 12 C 2.724366 3.002159 3.556897 1.527668 2.133081 13 H 3.627483 3.975122 4.311579 2.179720 2.463620 14 C 3.259278 3.240784 4.273384 2.584800 3.269457 15 H 4.330908 4.282318 5.334150 3.537533 4.126882 16 H 3.034428 2.810642 4.111084 2.905617 3.674878 11 12 13 14 15 11 H 0.000000 12 C 2.091053 0.000000 13 H 2.439345 1.075987 0.000000 14 C 3.200966 1.315018 2.040305 0.000000 15 H 4.057861 2.080728 2.350536 1.073957 0.000000 16 H 3.590682 2.093978 3.014049 1.060227 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277567 0.883123 -0.018056 2 1 0 -2.214872 1.311715 0.964988 3 1 0 -2.964290 1.353190 -0.695857 4 6 0 -1.569683 -0.169190 -0.370023 5 1 0 -1.700491 -0.572054 -1.360085 6 6 0 -0.585803 -0.939015 0.493438 7 1 0 -0.544500 -0.534224 1.497776 8 1 0 -0.985085 -1.947236 0.561018 9 6 0 0.865839 -1.104466 -0.080889 10 1 0 0.738284 -1.555465 -1.061830 11 1 0 1.375021 -1.833762 0.540873 12 6 0 1.848729 0.057238 -0.215580 13 1 0 2.783114 -0.242350 -0.657077 14 6 0 1.735158 1.320459 0.131760 15 1 0 2.541934 2.010394 -0.030979 16 1 0 0.870845 1.720900 0.597263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5943830 2.1867777 1.7162747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6329475487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683429813 A.U. after 13 cycles Convg = 0.6248D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108690 0.003768286 -0.000814459 2 1 0.000819506 -0.000260003 -0.001271497 3 1 0.000066554 0.000294640 0.000659400 4 6 0.007722822 -0.004920584 -0.002620563 5 1 0.001375251 -0.001380398 -0.000600515 6 6 0.000617925 -0.001171941 -0.008583131 7 1 -0.001707837 -0.000887578 -0.000934556 8 1 0.002524631 0.003775350 -0.001163581 9 6 -0.006261664 -0.003239280 0.002097591 10 1 0.005205303 -0.001058780 -0.001328593 11 1 0.000012350 0.001483516 0.004531148 12 6 -0.006298147 -0.000541761 0.003087069 13 1 0.001476083 -0.000341953 0.003472384 14 6 0.003208000 0.002208524 0.001998936 15 1 0.000438344 0.000280838 0.000267463 16 1 -0.010307810 0.001991126 0.001202904 ------------------------------------------------------------------- Cartesian Forces: Max 0.010307810 RMS 0.003284006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029003950 RMS 0.006159181 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.02D-03 DEPred=-3.94D-02 R= 1.53D-01 Trust test= 1.53D-01 RLast= 4.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00649 0.00700 0.01713 0.01750 Eigenvalues --- 0.03103 0.03194 0.03195 0.03196 0.03204 Eigenvalues --- 0.04077 0.05443 0.05472 0.09872 0.10914 Eigenvalues --- 0.13238 0.13885 0.15976 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21982 0.22020 Eigenvalues --- 0.22081 0.26995 0.30769 0.31444 0.35141 Eigenvalues --- 0.35195 0.35462 0.35558 0.36054 0.36330 Eigenvalues --- 0.36592 0.36671 0.36793 0.36797 0.53061 Eigenvalues --- 0.62821 0.62864 RFO step: Lambda=-8.36751139D-03 EMin= 2.45262335D-03 Quartic linear search produced a step of -0.49391. Iteration 1 RMS(Cart)= 0.22560416 RMS(Int)= 0.01975482 Iteration 2 RMS(Cart)= 0.04592125 RMS(Int)= 0.00078107 Iteration 3 RMS(Cart)= 0.00140589 RMS(Int)= 0.00046227 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00046227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00056 0.00021 0.00039 0.00060 2.03062 R2 2.02824 -0.00013 0.00014 -0.00046 -0.00031 2.02793 R3 2.48723 -0.00104 0.00027 -0.00140 -0.00113 2.48610 R4 2.03498 0.00070 0.00036 0.00030 0.00067 2.03564 R5 2.86978 -0.00710 -0.00875 0.00447 -0.00428 2.86550 R6 2.04777 0.00039 0.00000 0.00056 0.00056 2.04833 R7 2.05320 0.00088 0.00017 0.00096 0.00113 2.05434 R8 2.96662 -0.01431 -0.01549 0.00105 -0.01444 2.95219 R9 2.05443 0.00053 0.00001 0.00076 0.00077 2.05520 R10 2.05079 0.00162 -0.00081 0.00384 0.00303 2.05382 R11 2.88687 -0.01313 -0.01794 0.01156 -0.00638 2.88049 R12 2.03332 0.00154 -0.00085 0.00374 0.00289 2.03621 R13 2.48502 -0.00005 0.00121 -0.00244 -0.00123 2.48379 R14 2.02948 -0.00016 -0.00044 0.00060 0.00016 2.02964 R15 2.00354 0.01015 0.01361 -0.01130 0.00231 2.00585 A1 2.02696 0.00054 0.00206 -0.00141 0.00062 2.02758 A2 2.13212 -0.00026 -0.00329 0.00427 0.00095 2.13307 A3 2.12398 -0.00026 0.00128 -0.00270 -0.00145 2.12254 A4 2.07104 0.00403 0.00871 -0.00431 0.00391 2.07494 A5 2.21642 -0.00693 -0.01693 0.01322 -0.00420 2.21221 A6 1.99523 0.00291 0.00846 -0.00758 0.00039 1.99562 A7 1.94154 0.00222 -0.00827 -0.03064 -0.03812 1.90342 A8 1.84177 0.00780 0.03053 0.01554 0.04531 1.88709 A9 2.03141 -0.01460 -0.03899 0.02608 -0.01323 2.01818 A10 1.87863 -0.00234 0.00206 0.01179 0.01439 1.89302 A11 1.92112 0.00575 -0.00760 -0.01325 -0.02050 1.90062 A12 1.83876 0.00190 0.02674 -0.00674 0.01904 1.85780 A13 1.83934 0.01364 0.02806 -0.01981 0.00934 1.84868 A14 1.87033 0.00481 0.01858 -0.02361 -0.00578 1.86455 A15 2.14963 -0.02900 -0.09816 0.08994 -0.00828 2.14135 A16 1.86839 -0.00494 0.00415 0.01664 0.02264 1.89103 A17 1.88746 0.00455 0.01364 -0.03806 -0.02360 1.86386 A18 1.83348 0.01246 0.04045 -0.02987 0.01068 1.84416 A19 1.96402 0.00362 0.02601 -0.03836 -0.01263 1.95138 A20 2.28054 -0.01399 -0.05287 0.05753 0.00437 2.28490 A21 2.03850 0.01037 0.02686 -0.01865 0.00791 2.04641 A22 2.10856 0.00056 0.00832 -0.01083 -0.00265 2.10591 A23 2.15219 -0.00205 -0.01163 0.01155 -0.00023 2.15197 A24 2.02227 0.00152 0.00339 -0.00032 0.00294 2.02521 D1 3.10700 0.00133 0.01715 0.04221 0.05939 -3.11680 D2 0.00155 0.00103 -0.00374 -0.00552 -0.00928 -0.00773 D3 -0.01725 0.00067 0.01015 0.03043 0.04061 0.02336 D4 -3.12269 0.00037 -0.01074 -0.01730 -0.02806 3.13243 D5 0.03487 -0.00185 0.01308 0.12207 0.13534 0.17020 D6 2.06727 0.00096 0.02900 0.12950 0.15804 2.22530 D7 -2.18437 0.00060 0.05983 0.14635 0.20641 -1.97796 D8 -3.07192 -0.00217 -0.00703 0.07608 0.06927 -3.00264 D9 -1.03952 0.00064 0.00889 0.08351 0.09197 -0.94754 D10 0.99203 0.00029 0.03972 0.10036 0.14034 1.13238 D11 -0.95808 -0.00065 -0.03264 -0.22061 -0.25383 -1.21191 D12 -2.94398 -0.00340 -0.06101 -0.22008 -0.28132 3.05788 D13 1.21395 -0.00344 -0.06045 -0.22407 -0.28461 0.92934 D14 3.09581 0.00336 0.01367 -0.18770 -0.17417 2.92164 D15 1.10991 0.00060 -0.01470 -0.18716 -0.20167 0.90824 D16 -1.01534 0.00057 -0.01414 -0.19115 -0.20496 -1.22030 D17 1.07514 0.00230 0.00045 -0.19146 -0.19111 0.88403 D18 -0.91076 -0.00046 -0.02792 -0.19093 -0.21861 -1.12936 D19 -3.03601 -0.00049 -0.02736 -0.19492 -0.22189 3.02528 D20 -3.11074 -0.00134 -0.00897 -0.09772 -0.10592 3.06653 D21 0.04887 -0.00155 -0.02584 -0.13412 -0.15902 -0.11015 D22 -0.96034 -0.00081 -0.03152 -0.09061 -0.12206 -1.08241 D23 2.19927 -0.00101 -0.04839 -0.12702 -0.17517 2.02410 D24 1.03032 0.00153 0.00204 -0.10271 -0.10176 0.92856 D25 -2.09325 0.00132 -0.01483 -0.13911 -0.15487 -2.24812 D26 3.13142 -0.00020 0.00977 0.01567 0.02556 -3.12620 D27 0.00962 -0.00187 0.00077 -0.01008 -0.00918 0.00044 D28 0.00848 -0.00035 -0.00774 -0.02188 -0.02973 -0.02125 D29 -3.11332 -0.00201 -0.01674 -0.04762 -0.06447 3.10539 Item Value Threshold Converged? Maximum Force 0.029004 0.000450 NO RMS Force 0.006159 0.000300 NO Maximum Displacement 0.755238 0.001800 NO RMS Displacement 0.258885 0.001200 NO Predicted change in Energy=-6.673181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338789 -0.629397 -3.852869 2 1 0 -2.473281 0.150724 -4.579506 3 1 0 -3.086276 -1.399291 -3.841136 4 6 0 -1.317887 -0.646743 -3.023273 5 1 0 -1.223253 -1.467202 -2.331692 6 6 0 -0.194498 0.368797 -2.945692 7 1 0 -0.443209 1.220002 -3.568987 8 1 0 -0.115520 0.707647 -1.915767 9 6 0 1.220592 -0.156702 -3.348107 10 1 0 1.517319 -0.846816 -2.561662 11 1 0 1.891920 0.697688 -3.324783 12 6 0 1.492136 -0.857332 -4.674321 13 1 0 2.538638 -1.079604 -4.802666 14 6 0 0.673206 -1.245925 -5.626110 15 1 0 1.047159 -1.745665 -6.500171 16 1 0 -0.378064 -1.105570 -5.583619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 H 1.073132 1.823046 0.000000 4 C 1.315588 2.095888 2.088643 0.000000 5 H 2.064054 3.038572 2.398727 1.077216 0.000000 6 C 2.533248 2.812429 3.505758 1.516358 2.192310 7 H 2.663473 2.507129 3.731027 2.132510 3.059482 8 H 3.237742 3.600653 4.119663 2.122882 2.475891 9 C 3.625937 3.905836 4.509570 2.605673 2.953453 10 H 4.072353 4.581666 4.809924 2.879497 2.819308 11 H 4.465303 4.574765 5.426452 3.493031 3.921388 12 C 3.924631 4.092640 4.685059 3.265966 3.637745 13 H 4.989399 5.165544 5.715453 4.269238 4.517496 14 C 3.549169 3.598109 4.164536 3.331400 3.807717 15 H 4.440597 4.436073 4.927040 4.346250 4.754842 16 H 2.658322 2.641297 3.233718 2.765711 3.379371 6 7 8 9 10 6 C 0.000000 7 H 1.083930 0.000000 8 H 1.087108 1.761540 0.000000 9 C 1.562231 2.170791 2.141003 0.000000 10 H 2.134364 3.021607 2.345144 1.087566 0.000000 11 H 2.145931 2.405260 2.452599 1.086834 1.763001 12 C 2.708557 3.046743 3.555747 1.524291 2.112835 13 H 3.607804 3.962520 4.309642 2.169041 2.473739 14 C 3.247287 3.399843 4.266752 2.583667 3.203538 15 H 4.318215 4.428117 5.327976 3.534175 4.067042 16 H 3.027558 3.077542 4.099978 2.907501 3.576542 11 12 13 14 15 11 H 0.000000 12 C 2.097418 0.000000 13 H 2.400239 1.077517 0.000000 14 C 3.249461 1.314365 2.045864 0.000000 15 H 4.094714 2.078670 2.355774 1.074041 0.000000 16 H 3.675174 2.094300 3.019555 1.061449 1.811367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087273 0.876733 0.090950 2 1 0 -2.011940 1.150497 1.127316 3 1 0 -2.699392 1.509658 -0.522506 4 6 0 -1.466171 -0.171903 -0.404397 5 1 0 -1.560544 -0.383707 -1.456360 6 6 0 -0.568263 -1.134108 0.348771 7 1 0 -0.644640 -0.931753 1.410903 8 1 0 -0.924986 -2.144308 0.164252 9 6 0 0.938650 -1.115141 -0.062833 10 1 0 0.980149 -1.540651 -1.062842 11 1 0 1.458797 -1.785687 0.616153 12 6 0 1.767616 0.163658 -0.093669 13 1 0 2.800192 -0.034284 -0.329571 14 6 0 1.420185 1.419176 0.081030 15 1 0 2.149406 2.204398 0.008733 16 1 0 0.424491 1.725342 0.284816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1375678 2.5724338 1.8549072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8354295106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682614181 A.U. after 13 cycles Convg = 0.5120D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975067 0.003948867 0.000890842 2 1 -0.000130540 0.001098764 0.000524721 3 1 0.000015229 -0.000188330 0.000187744 4 6 0.009004503 -0.007478444 0.002392929 5 1 -0.000889999 -0.000200057 0.000666119 6 6 -0.004220448 0.000297709 -0.016074525 7 1 -0.000380169 0.001362410 0.000726694 8 1 0.000371553 0.002141385 -0.002042859 9 6 -0.004511662 -0.005197964 0.002766995 10 1 0.005807968 0.001415299 -0.000276520 11 1 0.000906847 -0.001227121 0.005629234 12 6 -0.002382231 -0.000604198 0.003326731 13 1 0.001095290 0.001720906 0.000924016 14 6 0.001036417 0.001120072 -0.000901158 15 1 0.000885254 0.000087590 0.000163904 16 1 -0.005632943 0.001703111 0.001095135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016074525 RMS 0.003644074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014883608 RMS 0.003211074 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.16D-04 DEPred=-6.67D-03 R=-1.22D-01 Trust test=-1.22D-01 RLast= 8.51D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00534 0.00657 0.01720 0.01775 Eigenvalues --- 0.03182 0.03193 0.03194 0.03196 0.03277 Eigenvalues --- 0.04286 0.05359 0.05525 0.09720 0.10808 Eigenvalues --- 0.13149 0.13662 0.15942 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16044 0.21610 0.22041 Eigenvalues --- 0.22068 0.25062 0.28417 0.31443 0.31979 Eigenvalues --- 0.35142 0.35282 0.35534 0.35588 0.36328 Eigenvalues --- 0.36596 0.36670 0.36763 0.36796 0.36832 Eigenvalues --- 0.62821 0.62886 RFO step: Lambda=-7.84049975D-03 EMin= 2.34466234D-03 Quartic linear search produced a step of -0.59248. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.16587574 RMS(Int)= 0.01495922 Iteration 2 RMS(Cart)= 0.04076508 RMS(Int)= 0.00047250 Iteration 3 RMS(Cart)= 0.00068383 RMS(Int)= 0.00032796 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00046 -0.00035 0.00119 0.00084 2.03146 R2 2.02793 0.00013 0.00019 0.00010 0.00028 2.02821 R3 2.48610 -0.00010 0.00067 -0.00058 0.00008 2.48618 R4 2.03564 0.00050 -0.00040 0.00141 0.00101 2.03665 R5 2.86550 -0.00355 0.00254 -0.01427 -0.01173 2.85377 R6 2.04833 0.00074 -0.00033 0.00150 0.00117 2.04950 R7 2.05434 -0.00124 -0.00067 -0.00118 -0.00185 2.05249 R8 2.95219 -0.00548 0.00855 -0.02900 -0.02045 2.93174 R9 2.05520 0.00049 -0.00045 0.00124 0.00079 2.05599 R10 2.05382 -0.00028 -0.00179 0.00087 -0.00092 2.05290 R11 2.88049 -0.00675 0.00378 -0.02684 -0.02306 2.85743 R12 2.03621 0.00060 -0.00171 0.00212 0.00041 2.03662 R13 2.48379 0.00119 0.00073 0.00116 0.00189 2.48568 R14 2.02964 0.00013 -0.00009 0.00002 -0.00008 2.02957 R15 2.00585 0.00585 -0.00137 0.01900 0.01763 2.02348 A1 2.02758 0.00053 -0.00037 0.00310 0.00272 2.03030 A2 2.13307 -0.00058 -0.00056 -0.00297 -0.00355 2.12953 A3 2.12254 0.00005 0.00086 -0.00012 0.00073 2.12327 A4 2.07494 0.00241 -0.00231 0.01296 0.01024 2.08518 A5 2.21221 -0.00592 0.00249 -0.02651 -0.02442 2.18779 A6 1.99562 0.00355 -0.00023 0.01445 0.01381 2.00943 A7 1.90342 0.00204 0.02259 0.00956 0.03276 1.93618 A8 1.88709 0.00091 -0.02685 0.01844 -0.00909 1.87800 A9 2.01818 -0.00353 0.00784 -0.03406 -0.02599 1.99219 A10 1.89302 -0.00156 -0.00853 -0.00799 -0.01660 1.87643 A11 1.90062 0.00290 0.01214 0.01887 0.03182 1.93244 A12 1.85780 -0.00085 -0.01128 -0.00442 -0.01607 1.84174 A13 1.84868 0.00777 -0.00553 0.05565 0.05100 1.89968 A14 1.86455 0.00268 0.00343 0.00557 0.00888 1.87343 A15 2.14135 -0.01488 0.00491 -0.08959 -0.08407 2.05727 A16 1.89103 -0.00476 -0.01341 -0.02269 -0.03667 1.85436 A17 1.86386 0.00327 0.01398 0.01514 0.03019 1.89405 A18 1.84416 0.00604 -0.00633 0.03768 0.03076 1.87492 A19 1.95138 0.00120 0.00749 0.00836 0.01571 1.96710 A20 2.28490 -0.00597 -0.00259 -0.04126 -0.04398 2.24092 A21 2.04641 0.00481 -0.00469 0.03346 0.02864 2.07505 A22 2.10591 -0.00040 0.00157 0.00090 0.00254 2.10845 A23 2.15197 -0.00099 0.00013 -0.00905 -0.00884 2.14313 A24 2.02521 0.00140 -0.00174 0.00805 0.00639 2.03160 D1 -3.11680 -0.00186 -0.03519 -0.01991 -0.05511 3.11128 D2 -0.00773 0.00015 0.00550 0.01645 0.02196 0.01423 D3 0.02336 -0.00099 -0.02406 -0.01433 -0.03839 -0.01503 D4 3.13243 0.00102 0.01663 0.02204 0.03867 -3.11208 D5 0.17020 -0.00138 -0.08018 -0.08091 -0.16136 0.00884 D6 2.22530 -0.00160 -0.09363 -0.07479 -0.16840 2.05690 D7 -1.97796 -0.00430 -0.12229 -0.08884 -0.21087 -2.18883 D8 -3.00264 0.00054 -0.04104 -0.04594 -0.08727 -3.08992 D9 -0.94754 0.00032 -0.05449 -0.03983 -0.09431 -1.04186 D10 1.13238 -0.00238 -0.08315 -0.05388 -0.13678 0.99560 D11 -1.21191 0.00206 0.15039 0.07907 0.22953 -0.98237 D12 3.05788 0.00261 0.16668 0.07625 0.24281 -2.98250 D13 0.92934 0.00283 0.16863 0.08571 0.25369 1.18303 D14 2.92164 -0.00041 0.10319 0.07599 0.17955 3.10118 D15 0.90824 0.00015 0.11949 0.07317 0.19282 1.10106 D16 -1.22030 0.00037 0.12143 0.08263 0.20370 -1.01660 D17 0.88403 0.00041 0.11323 0.07820 0.19191 1.07594 D18 -1.12936 0.00096 0.12952 0.07538 0.20518 -0.92418 D19 3.02528 0.00118 0.13147 0.08484 0.21606 -3.04184 D20 3.06653 -0.00167 0.06275 -0.01547 0.04741 3.11394 D21 -0.11015 -0.00045 0.09422 0.00542 0.09945 -0.01070 D22 -1.08241 0.00105 0.07232 0.00917 0.08137 -1.00104 D23 2.02410 0.00228 0.10379 0.03006 0.13341 2.15751 D24 0.92856 -0.00007 0.06029 0.00773 0.06848 0.99704 D25 -2.24812 0.00115 0.09176 0.02863 0.12053 -2.12759 D26 -3.12620 -0.00068 -0.01514 -0.01349 -0.02885 3.12813 D27 0.00044 -0.00023 0.00544 -0.02177 -0.01655 -0.01611 D28 -0.02125 0.00052 0.01762 0.00783 0.02566 0.00441 D29 3.10539 0.00098 0.03820 -0.00046 0.03796 -3.13983 Item Value Threshold Converged? Maximum Force 0.014884 0.000450 NO RMS Force 0.003211 0.000300 NO Maximum Displacement 0.678333 0.001800 NO RMS Displacement 0.181396 0.001200 NO Predicted change in Energy=-5.047041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374724 -0.708062 -3.760152 2 1 0 -2.560805 0.026650 -4.522519 3 1 0 -3.128530 -1.461002 -3.630587 4 6 0 -1.291869 -0.679498 -3.013495 5 1 0 -1.160094 -1.420366 -2.241940 6 6 0 -0.198731 0.358910 -3.098989 7 1 0 -0.424563 1.097518 -3.860371 8 1 0 -0.160604 0.875036 -2.144086 9 6 0 1.220980 -0.230106 -3.309589 10 1 0 1.431413 -0.935049 -2.508042 11 1 0 1.930149 0.584386 -3.191996 12 6 0 1.518561 -0.902372 -4.630918 13 1 0 2.534249 -1.256448 -4.698098 14 6 0 0.716099 -1.074870 -5.658772 15 1 0 1.061782 -1.563504 -6.550522 16 1 0 -0.303121 -0.746612 -5.660287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075003 0.000000 3 H 1.073280 1.825093 0.000000 4 C 1.315632 2.094277 2.089229 0.000000 5 H 2.070669 3.042513 2.409302 1.077751 0.000000 6 C 2.512073 2.777810 3.489757 1.510149 2.196491 7 H 2.659566 2.479663 3.729647 2.151094 3.082217 8 H 3.165469 3.483915 4.058984 2.110025 2.505479 9 C 3.655207 3.979827 4.531709 2.569832 2.868119 10 H 4.013225 4.573925 4.725444 2.781556 2.649953 11 H 4.530470 4.716994 5.474141 3.465641 3.804108 12 C 3.994202 4.185219 4.786249 3.250268 3.626392 13 H 5.027772 5.257066 5.766151 4.220182 4.439341 14 C 3.645888 3.639027 4.363921 3.344510 3.913337 15 H 4.508605 4.445731 5.108351 4.339551 4.849856 16 H 2.811323 2.643783 3.551475 2.826241 3.587958 6 7 8 9 10 6 C 0.000000 7 H 1.084548 0.000000 8 H 1.086131 1.750660 0.000000 9 C 1.551410 2.184893 2.118611 0.000000 10 H 2.163543 3.066719 2.437907 1.087982 0.000000 11 H 2.142807 2.500940 2.356660 1.086346 1.739314 12 C 2.624258 2.892927 3.487565 1.512086 2.124915 13 H 3.554675 3.872662 4.281173 2.169334 2.473033 14 C 3.073293 3.042141 4.113850 2.546997 3.233934 15 H 4.147005 4.065362 5.182411 3.508125 4.107704 16 H 2.791652 2.579778 3.874754 2.848761 3.602883 11 12 13 14 15 11 H 0.000000 12 C 2.109585 0.000000 13 H 2.453966 1.077732 0.000000 14 C 3.211235 1.315365 2.064348 0.000000 15 H 4.080097 2.081015 2.386193 1.074001 0.000000 16 H 3.584900 2.098186 3.039146 1.070778 1.822853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174236 0.798648 -0.010045 2 1 0 -2.114184 1.201819 0.984681 3 1 0 -2.866127 1.277094 -0.676607 4 6 0 -1.453397 -0.234858 -0.388388 5 1 0 -1.566672 -0.623166 -1.387354 6 6 0 -0.484456 -0.992171 0.488071 7 1 0 -0.461816 -0.576777 1.489660 8 1 0 -0.842476 -2.014608 0.566323 9 6 0 0.949367 -1.097779 -0.094916 10 1 0 0.895089 -1.554820 -1.080751 11 1 0 1.503316 -1.791234 0.531509 12 6 0 1.765830 0.170759 -0.197886 13 1 0 2.755646 -0.002062 -0.587635 14 6 0 1.419585 1.394630 0.137436 15 1 0 2.107079 2.211727 0.022624 16 1 0 0.453988 1.636655 0.531913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4361990 2.4963635 1.8827605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8581624136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688061357 A.U. after 13 cycles Convg = 0.3829D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001670187 0.000711481 0.001229998 2 1 0.000315601 -0.000325299 -0.000274165 3 1 -0.000109663 0.000028639 -0.000292794 4 6 0.000960270 -0.000086515 0.000716935 5 1 0.001023176 -0.000621764 -0.001566239 6 6 0.002588987 -0.002036673 0.000796635 7 1 0.000569053 -0.001632996 -0.000810210 8 1 -0.001723259 0.002731142 0.000142465 9 6 -0.003836857 0.001263426 -0.001039121 10 1 -0.000433055 -0.000034372 -0.000142877 11 1 0.001309846 0.000140121 0.000856560 12 6 0.001444859 -0.000265894 0.000989678 13 1 -0.000444715 -0.001157317 -0.000973441 14 6 -0.000136643 0.001923059 -0.000191128 15 1 -0.000235454 0.000211405 0.000040205 16 1 0.000378040 -0.000848441 0.000517501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836857 RMS 0.001179542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002807410 RMS 0.000882670 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 DE= -4.63D-03 DEPred=-5.05D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.5227D-01 6.2277D-01 Trust test= 9.18D-01 RLast= 2.08D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00524 0.00665 0.01727 0.01812 Eigenvalues --- 0.03184 0.03195 0.03198 0.03285 0.03535 Eigenvalues --- 0.04439 0.05472 0.05618 0.09559 0.10151 Eigenvalues --- 0.13122 0.13552 0.15886 0.15985 0.15999 Eigenvalues --- 0.16000 0.16015 0.16123 0.21520 0.21968 Eigenvalues --- 0.22241 0.25429 0.28197 0.31441 0.33077 Eigenvalues --- 0.35141 0.35228 0.35506 0.35570 0.36333 Eigenvalues --- 0.36581 0.36669 0.36793 0.36798 0.38062 Eigenvalues --- 0.62876 0.62903 RFO step: Lambda=-2.03520457D-03 EMin= 2.35375077D-03 Quartic linear search produced a step of 0.03859. Iteration 1 RMS(Cart)= 0.12234542 RMS(Int)= 0.00606873 Iteration 2 RMS(Cart)= 0.00978223 RMS(Int)= 0.00012504 Iteration 3 RMS(Cart)= 0.00004016 RMS(Int)= 0.00012259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 -0.00008 0.00006 -0.00082 -0.00077 2.03069 R2 2.02821 0.00002 0.00000 0.00012 0.00012 2.02833 R3 2.48618 0.00082 -0.00004 0.00198 0.00194 2.48813 R4 2.03665 -0.00057 0.00006 -0.00219 -0.00213 2.03453 R5 2.85377 -0.00018 -0.00062 0.00051 -0.00011 2.85366 R6 2.04950 -0.00066 0.00007 -0.00294 -0.00287 2.04663 R7 2.05249 0.00136 -0.00003 0.00504 0.00502 2.05751 R8 2.93174 -0.00226 -0.00135 -0.00392 -0.00526 2.92648 R9 2.05599 -0.00017 0.00006 -0.00131 -0.00125 2.05474 R10 2.05290 0.00105 0.00008 0.00180 0.00188 2.05478 R11 2.85743 -0.00008 -0.00114 0.00047 -0.00067 2.85676 R12 2.03662 0.00002 0.00013 -0.00212 -0.00199 2.03463 R13 2.48568 -0.00046 0.00003 -0.00034 -0.00031 2.48537 R14 2.02957 -0.00021 0.00000 -0.00102 -0.00102 2.02855 R15 2.02348 -0.00062 0.00077 -0.00116 -0.00039 2.02309 A1 2.03030 -0.00015 0.00013 -0.00133 -0.00126 2.02904 A2 2.12953 -0.00028 -0.00010 -0.00231 -0.00247 2.12706 A3 2.12327 0.00043 -0.00003 0.00390 0.00381 2.12708 A4 2.08518 0.00002 0.00055 0.00003 0.00051 2.08569 A5 2.18779 0.00034 -0.00110 0.00478 0.00361 2.19140 A6 2.00943 -0.00036 0.00055 -0.00403 -0.00354 2.00589 A7 1.93618 0.00064 -0.00021 -0.00142 -0.00201 1.93416 A8 1.87800 -0.00012 0.00140 0.00386 0.00540 1.88340 A9 1.99219 -0.00153 -0.00151 -0.01740 -0.01908 1.97311 A10 1.87643 -0.00056 -0.00008 -0.00272 -0.00272 1.87371 A11 1.93244 -0.00023 0.00044 -0.01314 -0.01295 1.91949 A12 1.84174 0.00189 0.00011 0.03400 0.03425 1.87599 A13 1.89968 -0.00021 0.00233 -0.01436 -0.01222 1.88746 A14 1.87343 0.00147 0.00012 0.02478 0.02513 1.89856 A15 2.05727 -0.00186 -0.00356 -0.03263 -0.03627 2.02101 A16 1.85436 -0.00046 -0.00054 0.00350 0.00290 1.85726 A17 1.89405 0.00110 0.00025 0.01249 0.01222 1.90627 A18 1.87492 0.00005 0.00160 0.00991 0.01171 1.88663 A19 1.96710 0.00280 0.00012 0.03299 0.03310 2.00020 A20 2.24092 -0.00281 -0.00153 -0.03238 -0.03391 2.20701 A21 2.07505 0.00001 0.00141 -0.00065 0.00076 2.07581 A22 2.10845 0.00045 0.00000 0.00901 0.00898 2.11743 A23 2.14313 -0.00045 -0.00035 -0.00630 -0.00668 2.13645 A24 2.03160 0.00000 0.00036 -0.00274 -0.00241 2.02919 D1 3.11128 0.00054 0.00017 0.02692 0.02710 3.13838 D2 0.01423 0.00036 0.00049 0.00457 0.00505 0.01928 D3 -0.01503 -0.00002 0.00009 0.00557 0.00567 -0.00936 D4 -3.11208 -0.00020 0.00041 -0.01677 -0.01638 -3.12846 D5 0.00884 -0.00099 -0.00100 -0.11127 -0.11225 -0.10340 D6 2.05690 -0.00138 -0.00040 -0.11304 -0.11344 1.94347 D7 -2.18883 0.00000 -0.00017 -0.07841 -0.07863 -2.26746 D8 -3.08992 -0.00118 -0.00069 -0.13284 -0.13349 3.05978 D9 -1.04186 -0.00156 -0.00009 -0.13460 -0.13468 -1.17654 D10 0.99560 -0.00018 0.00014 -0.09998 -0.09987 0.89572 D11 -0.98237 0.00033 -0.00094 0.14169 0.14072 -0.84166 D12 -2.98250 0.00021 -0.00149 0.13194 0.13053 -2.85196 D13 1.18303 0.00022 -0.00119 0.12119 0.12031 1.30334 D14 3.10118 0.00086 0.00021 0.16833 0.16827 -3.01373 D15 1.10106 0.00074 -0.00034 0.15857 0.15808 1.25915 D16 -1.01660 0.00075 -0.00005 0.14782 0.14786 -0.86874 D17 1.07594 0.00057 0.00003 0.15909 0.15895 1.23489 D18 -0.92418 0.00045 -0.00052 0.14933 0.14877 -0.77541 D19 -3.04184 0.00047 -0.00022 0.13858 0.13854 -2.90330 D20 3.11394 0.00072 -0.00226 0.09810 0.09585 -3.07340 D21 -0.01070 0.00084 -0.00230 0.10123 0.09896 0.08826 D22 -1.00104 -0.00003 -0.00157 0.06437 0.06269 -0.93835 D23 2.15751 0.00008 -0.00161 0.06750 0.06580 2.22332 D24 0.99704 0.00001 -0.00128 0.07972 0.07851 1.07555 D25 -2.12759 0.00012 -0.00133 0.08285 0.08162 -2.04597 D26 3.12813 -0.00014 -0.00013 -0.00257 -0.00268 3.12545 D27 -0.01611 -0.00076 -0.00099 -0.01597 -0.01695 -0.03306 D28 0.00441 -0.00004 -0.00016 0.00047 0.00030 0.00471 D29 -3.13983 -0.00066 -0.00102 -0.01293 -0.01397 3.12939 Item Value Threshold Converged? Maximum Force 0.002807 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.457172 0.001800 NO RMS Displacement 0.122733 0.001200 NO Predicted change in Energy=-1.297205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397404 -0.753496 -3.689789 2 1 0 -2.614544 -0.064055 -4.484950 3 1 0 -3.135841 -1.509460 -3.501920 4 6 0 -1.284768 -0.679232 -2.989701 5 1 0 -1.107471 -1.388258 -2.199151 6 6 0 -0.200269 0.355751 -3.171499 7 1 0 -0.405149 0.980961 -4.031784 8 1 0 -0.201905 1.000167 -2.293900 9 6 0 1.214297 -0.262918 -3.291874 10 1 0 1.338761 -0.982611 -2.486381 11 1 0 1.952967 0.517106 -3.123819 12 6 0 1.529639 -0.932045 -4.610269 13 1 0 2.492258 -1.412686 -4.650072 14 6 0 0.762331 -0.954961 -5.678193 15 1 0 1.076056 -1.444966 -6.580295 16 1 0 -0.208767 -0.504687 -5.696766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073344 1.824088 0.000000 4 C 1.316661 2.093445 2.092396 0.000000 5 H 2.070954 3.041325 2.413749 1.076625 0.000000 6 C 2.515244 2.780308 3.493677 1.510092 2.193181 7 H 2.663528 2.485728 3.733582 2.148466 3.076524 8 H 3.137523 3.428424 4.045432 2.115918 2.556090 9 C 3.666523 4.015346 4.530088 2.551461 2.801970 10 H 3.931871 4.524007 4.618545 2.688546 2.496217 11 H 4.567327 4.801310 5.490528 3.454293 3.721787 12 C 4.037429 4.235961 4.829965 3.257460 3.602217 13 H 5.026477 5.284458 5.744834 4.190550 4.354957 14 C 3.738751 3.690640 4.498820 3.390373 3.973366 15 H 4.571442 4.462949 5.217340 4.364883 4.895449 16 H 2.979932 2.729545 3.794033 2.918294 3.717751 6 7 8 9 10 6 C 0.000000 7 H 1.083030 0.000000 8 H 1.088785 1.749834 0.000000 9 C 1.548625 2.171937 2.144054 0.000000 10 H 2.151561 3.047148 2.518355 1.087321 0.000000 11 H 2.159800 2.569100 2.359150 1.087342 1.741473 12 C 2.592501 2.781662 3.478111 1.511733 2.133047 13 H 3.544467 3.808779 4.316471 2.190856 2.489392 14 C 2.987989 2.796688 4.025632 2.525414 3.243563 15 H 4.060970 3.817591 5.097552 3.497150 4.128306 16 H 2.667845 2.240062 3.720769 2.804829 3.595806 11 12 13 14 15 11 H 0.000000 12 C 2.118674 0.000000 13 H 2.518805 1.076677 0.000000 14 C 3.179531 1.315199 2.063781 0.000000 15 H 4.070126 2.085624 2.394250 1.073460 0.000000 16 H 3.512436 2.094079 3.035715 1.070571 1.820857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218388 0.777310 -0.069752 2 1 0 -2.152751 1.278216 0.878691 3 1 0 -2.928545 1.175773 -0.769018 4 6 0 -1.465067 -0.262733 -0.360294 5 1 0 -1.564566 -0.737485 -1.321456 6 6 0 -0.453924 -0.899918 0.562724 7 1 0 -0.348406 -0.324475 1.474144 8 1 0 -0.828072 -1.883732 0.841249 9 6 0 0.931240 -1.099467 -0.100407 10 1 0 0.777907 -1.563102 -1.071900 11 1 0 1.503862 -1.809191 0.491800 12 6 0 1.764914 0.149988 -0.271254 13 1 0 2.694749 0.000567 -0.793091 14 6 0 1.468024 1.353604 0.167966 15 1 0 2.130582 2.183672 0.012015 16 1 0 0.554454 1.567052 0.683671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6063550 2.4305514 1.8892040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1175549181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688762093 A.U. after 12 cycles Convg = 0.9179D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001016934 0.000264211 0.000322343 2 1 -0.000165284 0.000163087 -0.000122399 3 1 -0.000014187 0.000303042 0.000366263 4 6 -0.000424039 -0.001005659 -0.001516589 5 1 0.000131596 -0.000468305 -0.000003128 6 6 0.001505551 0.001340803 0.001282398 7 1 -0.000841504 0.000721859 0.000526115 8 1 0.000352058 -0.000016254 -0.001080800 9 6 -0.002898020 0.000580859 0.001775612 10 1 0.001628928 -0.000476080 -0.000504198 11 1 -0.000059214 -0.000010020 0.000115173 12 6 -0.000511838 -0.000409635 -0.000253442 13 1 0.000164856 -0.000015762 0.000495430 14 6 0.000052881 -0.000528892 -0.000700155 15 1 0.000222831 0.000157608 -0.000012381 16 1 -0.000161550 -0.000600864 -0.000690242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898020 RMS 0.000806947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003802386 RMS 0.000955899 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 2 4 5 DE= -7.01D-04 DEPred=-1.30D-03 R= 5.40D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 4.2426D-01 1.6942D+00 Trust test= 5.40D-01 RLast= 5.65D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00367 0.00573 0.00668 0.01724 0.01808 Eigenvalues --- 0.03159 0.03196 0.03214 0.03246 0.03730 Eigenvalues --- 0.04425 0.05416 0.05702 0.09366 0.09831 Eigenvalues --- 0.12960 0.13903 0.15891 0.15987 0.16000 Eigenvalues --- 0.16004 0.16046 0.16365 0.21756 0.21784 Eigenvalues --- 0.22701 0.25343 0.27062 0.31432 0.32860 Eigenvalues --- 0.35140 0.35285 0.35480 0.35568 0.36341 Eigenvalues --- 0.36578 0.36673 0.36791 0.36800 0.37496 Eigenvalues --- 0.62900 0.63011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48414255D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71600 0.28400 Iteration 1 RMS(Cart)= 0.07477159 RMS(Int)= 0.00230427 Iteration 2 RMS(Cart)= 0.00333011 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00002802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00023 0.00022 0.00041 0.00063 2.03133 R2 2.02833 -0.00014 -0.00003 -0.00022 -0.00025 2.02807 R3 2.48813 -0.00105 -0.00055 -0.00055 -0.00110 2.48703 R4 2.03453 0.00033 0.00060 -0.00005 0.00055 2.03508 R5 2.85366 0.00000 0.00003 -0.00113 -0.00110 2.85256 R6 2.04663 0.00016 0.00081 -0.00049 0.00032 2.04696 R7 2.05751 -0.00088 -0.00142 -0.00004 -0.00146 2.05605 R8 2.92648 -0.00092 0.00149 -0.00813 -0.00664 2.91984 R9 2.05474 0.00013 0.00035 0.00011 0.00047 2.05520 R10 2.05478 -0.00003 -0.00053 0.00140 0.00086 2.05564 R11 2.85676 0.00158 0.00019 0.00184 0.00203 2.85879 R12 2.03463 0.00014 0.00057 0.00041 0.00097 2.03560 R13 2.48537 0.00109 0.00009 0.00098 0.00107 2.48643 R14 2.02855 0.00000 0.00029 -0.00026 0.00003 2.02858 R15 2.02309 -0.00009 0.00011 0.00012 0.00023 2.02331 A1 2.02904 0.00004 0.00036 -0.00003 0.00034 2.02938 A2 2.12706 0.00022 0.00070 -0.00022 0.00049 2.12755 A3 2.12708 -0.00026 -0.00108 0.00025 -0.00082 2.12626 A4 2.08569 0.00021 -0.00015 0.00159 0.00146 2.08715 A5 2.19140 -0.00062 -0.00103 -0.00327 -0.00429 2.18712 A6 2.00589 0.00040 0.00101 0.00164 0.00265 2.00854 A7 1.93416 -0.00051 0.00057 -0.00597 -0.00528 1.92888 A8 1.88340 0.00114 -0.00153 0.00956 0.00800 1.89139 A9 1.97311 -0.00113 0.00542 -0.00844 -0.00297 1.97014 A10 1.87371 -0.00060 0.00077 -0.00641 -0.00565 1.86806 A11 1.91949 0.00153 0.00368 0.00374 0.00748 1.92697 A12 1.87599 -0.00042 -0.00973 0.00813 -0.00163 1.87436 A13 1.88746 0.00088 0.00347 0.00883 0.01237 1.89983 A14 1.89856 -0.00142 -0.00714 0.00197 -0.00522 1.89334 A15 2.02101 0.00308 0.01030 0.00064 0.01094 2.03195 A16 1.85726 0.00005 -0.00082 -0.00662 -0.00745 1.84982 A17 1.90627 -0.00240 -0.00347 -0.00849 -0.01189 1.89438 A18 1.88663 -0.00041 -0.00333 0.00295 -0.00045 1.88617 A19 2.00020 -0.00241 -0.00940 -0.00013 -0.00954 1.99066 A20 2.20701 0.00380 0.00963 0.00309 0.01272 2.21973 A21 2.07581 -0.00139 -0.00022 -0.00291 -0.00312 2.07268 A22 2.11743 -0.00077 -0.00255 -0.00196 -0.00451 2.11292 A23 2.13645 0.00124 0.00190 0.00330 0.00519 2.14164 A24 2.02919 -0.00047 0.00068 -0.00150 -0.00082 2.02837 D1 3.13838 -0.00018 -0.00770 0.00352 -0.00418 3.13420 D2 0.01928 0.00002 -0.00143 0.00569 0.00426 0.02354 D3 -0.00936 0.00027 -0.00161 0.00532 0.00370 -0.00566 D4 -3.12846 0.00047 0.00465 0.00749 0.01214 -3.11631 D5 -0.10340 0.00001 0.03188 -0.08438 -0.05250 -0.15590 D6 1.94347 -0.00033 0.03222 -0.08977 -0.05756 1.88591 D7 -2.26746 -0.00077 0.02233 -0.07842 -0.05608 -2.32354 D8 3.05978 0.00019 0.03791 -0.08230 -0.04439 3.01539 D9 -1.17654 -0.00014 0.03825 -0.08769 -0.04945 -1.22598 D10 0.89572 -0.00059 0.02836 -0.07633 -0.04797 0.84776 D11 -0.84166 -0.00054 -0.03996 -0.03622 -0.07621 -0.91787 D12 -2.85196 -0.00032 -0.03707 -0.03413 -0.07122 -2.92318 D13 1.30334 -0.00083 -0.03417 -0.03998 -0.07421 1.22913 D14 -3.01373 -0.00022 -0.04779 -0.02507 -0.07282 -3.08655 D15 1.25915 0.00000 -0.04490 -0.02298 -0.06782 1.19132 D16 -0.86874 -0.00050 -0.04199 -0.02883 -0.07082 -0.93956 D17 1.23489 -0.00008 -0.04514 -0.02403 -0.06915 1.16574 D18 -0.77541 0.00014 -0.04225 -0.02193 -0.06416 -0.83957 D19 -2.90330 -0.00037 -0.03934 -0.02778 -0.06715 -2.97045 D20 -3.07340 -0.00065 -0.02722 -0.01085 -0.03805 -3.11145 D21 0.08826 -0.00075 -0.02810 -0.01361 -0.04170 0.04657 D22 -0.93835 0.00083 -0.01780 -0.00545 -0.02327 -0.96162 D23 2.22332 0.00074 -0.01869 -0.00821 -0.02692 2.19640 D24 1.07555 -0.00059 -0.02230 -0.01616 -0.03846 1.03709 D25 -2.04597 -0.00069 -0.02318 -0.01892 -0.04211 -2.08807 D26 3.12545 -0.00016 0.00076 -0.00436 -0.00360 3.12185 D27 -0.03306 -0.00026 0.00481 -0.01679 -0.01198 -0.04504 D28 0.00471 -0.00025 -0.00009 -0.00726 -0.00735 -0.00263 D29 3.12939 -0.00036 0.00397 -0.01970 -0.01573 3.11366 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.262671 0.001800 NO RMS Displacement 0.074559 0.001200 NO Predicted change in Energy=-2.945420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403734 -0.710580 -3.706256 2 1 0 -2.645391 0.049850 -4.426551 3 1 0 -3.137914 -1.480241 -3.563496 4 6 0 -1.271748 -0.698153 -3.035049 5 1 0 -1.070809 -1.475212 -2.317029 6 6 0 -0.200605 0.359203 -3.150234 7 1 0 -0.414716 1.028272 -3.974751 8 1 0 -0.211505 0.958641 -2.242310 9 6 0 1.218054 -0.235926 -3.293760 10 1 0 1.385236 -0.944624 -2.485923 11 1 0 1.943038 0.561741 -3.147355 12 6 0 1.531535 -0.919862 -4.606219 13 1 0 2.519639 -1.346112 -4.654223 14 6 0 0.746426 -1.021848 -5.657140 15 1 0 1.077864 -1.516852 -6.550155 16 1 0 -0.255178 -0.643686 -5.669910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074931 0.000000 3 H 1.073210 1.824451 0.000000 4 C 1.316079 2.093486 2.091290 0.000000 5 H 2.071546 3.042237 2.413841 1.076916 0.000000 6 C 2.511448 2.775187 3.490290 1.509509 2.194667 7 H 2.655539 2.477367 3.725262 2.144316 3.073424 8 H 3.120145 3.394202 4.032065 2.120735 2.582175 9 C 3.675975 4.036222 4.538230 2.545525 2.780058 10 H 3.987516 4.582681 4.680485 2.724308 2.518374 11 H 4.563506 4.790830 5.491715 3.454677 3.731204 12 C 4.042286 4.291775 4.817162 3.221200 3.510128 13 H 5.053923 5.355192 5.763296 4.173271 4.286077 14 C 3.718378 3.763948 4.436391 3.324630 3.829389 15 H 4.567204 4.563647 5.166648 4.306613 4.747408 16 H 2.911478 2.782095 3.667012 2.824691 3.549437 6 7 8 9 10 6 C 0.000000 7 H 1.083202 0.000000 8 H 1.088012 1.745708 0.000000 9 C 1.545112 2.174369 2.139200 0.000000 10 H 2.157815 3.057573 2.496267 1.087567 0.000000 11 H 2.153191 2.541896 2.370378 1.087800 1.737172 12 C 2.599271 2.825221 3.486407 1.512808 2.125481 13 H 3.545393 3.835338 4.311422 2.185749 2.479836 14 C 3.014755 2.895112 4.062146 2.534891 3.235840 15 H 4.088218 3.916396 5.133037 3.502075 4.115811 16 H 2.712477 2.386307 3.783887 2.825380 3.594342 11 12 13 14 15 11 H 0.000000 12 C 2.119614 0.000000 13 H 2.498604 1.077192 0.000000 14 C 3.199790 1.315763 2.062832 0.000000 15 H 4.080211 2.083531 2.387975 1.073478 0.000000 16 H 3.556471 2.097631 3.037208 1.070691 1.820508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230194 0.747664 -0.036181 2 1 0 -2.241148 1.136975 0.965715 3 1 0 -2.913088 1.200449 -0.729304 4 6 0 -1.425894 -0.230927 -0.393287 5 1 0 -1.450804 -0.596977 -1.405777 6 6 0 -0.459315 -0.943687 0.521216 7 1 0 -0.400516 -0.439929 1.478346 8 1 0 -0.841352 -1.944618 0.710838 9 6 0 0.949441 -1.096047 -0.094870 10 1 0 0.855804 -1.552959 -1.077350 11 1 0 1.516114 -1.800305 0.510283 12 6 0 1.765997 0.170359 -0.229179 13 1 0 2.728961 0.025171 -0.689574 14 6 0 1.428584 1.379571 0.164766 15 1 0 2.095806 2.210518 0.035547 16 1 0 0.478510 1.600079 0.606484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5793651 2.4550347 1.8917383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2418810504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689060022 A.U. after 11 cycles Convg = 0.5375D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286467 0.000257234 0.000349398 2 1 -0.000021018 0.000030870 -0.000069541 3 1 0.000007678 -0.000005737 0.000028038 4 6 -0.000882826 -0.000228579 0.000643239 5 1 0.000085051 -0.000308698 -0.000299019 6 6 0.000878898 -0.000271842 0.000138849 7 1 0.000193197 0.000073574 -0.000703597 8 1 -0.000105423 -0.000321477 -0.000107306 9 6 -0.000131240 0.000580650 0.000523879 10 1 -0.000196460 -0.000102516 0.000310109 11 1 0.000100568 -0.000183288 -0.000445595 12 6 0.000052043 0.000276306 -0.000452055 13 1 0.000123441 0.000320275 0.000129545 14 6 -0.000278462 -0.000328464 0.000147166 15 1 0.000122217 -0.000101989 -0.000065131 16 1 0.000338803 0.000313682 -0.000127980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882826 RMS 0.000327387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001678652 RMS 0.000386458 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 2 4 5 6 DE= -2.98D-04 DEPred=-2.95D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 7.1352D-01 7.9422D-01 Trust test= 1.01D+00 RLast= 2.65D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00291 0.00493 0.00699 0.01732 0.01808 Eigenvalues --- 0.03194 0.03196 0.03231 0.03339 0.03658 Eigenvalues --- 0.04735 0.05417 0.05658 0.09415 0.09894 Eigenvalues --- 0.13001 0.14221 0.15901 0.16000 0.16001 Eigenvalues --- 0.16004 0.16121 0.16191 0.21493 0.22004 Eigenvalues --- 0.25514 0.26187 0.27977 0.32145 0.33752 Eigenvalues --- 0.35150 0.35248 0.35489 0.35710 0.36338 Eigenvalues --- 0.36581 0.36667 0.36796 0.36809 0.38308 Eigenvalues --- 0.62902 0.63086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.46925920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15501 -0.05673 -0.09828 Iteration 1 RMS(Cart)= 0.03260955 RMS(Int)= 0.00055989 Iteration 2 RMS(Cart)= 0.00077990 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03133 0.00007 0.00002 0.00032 0.00035 2.03167 R2 2.02807 0.00000 -0.00003 -0.00006 -0.00008 2.02799 R3 2.48703 0.00010 0.00002 -0.00011 -0.00009 2.48694 R4 2.03508 0.00004 -0.00012 0.00033 0.00021 2.03528 R5 2.85256 0.00101 -0.00018 0.00294 0.00276 2.85532 R6 2.04696 0.00054 -0.00023 0.00184 0.00161 2.04857 R7 2.05605 -0.00027 0.00027 -0.00110 -0.00084 2.05521 R8 2.91984 -0.00018 -0.00155 -0.00242 -0.00396 2.91587 R9 2.05520 0.00027 -0.00005 0.00093 0.00088 2.05609 R10 2.05564 -0.00013 0.00032 -0.00040 -0.00008 2.05556 R11 2.85879 0.00018 0.00025 -0.00019 0.00006 2.85885 R12 2.03560 -0.00002 -0.00005 0.00004 0.00000 2.03560 R13 2.48643 -0.00006 0.00013 0.00008 0.00022 2.48665 R14 2.02858 0.00014 -0.00010 0.00041 0.00032 2.02890 R15 2.02331 -0.00020 0.00000 0.00034 0.00034 2.02365 A1 2.02938 0.00001 -0.00007 0.00019 0.00012 2.02950 A2 2.12755 0.00004 -0.00017 0.00048 0.00031 2.12786 A3 2.12626 -0.00005 0.00025 -0.00067 -0.00043 2.12583 A4 2.08715 -0.00010 0.00028 -0.00007 0.00020 2.08735 A5 2.18712 -0.00007 -0.00031 -0.00151 -0.00182 2.18529 A6 2.00854 0.00016 0.00006 0.00156 0.00162 2.01017 A7 1.92888 -0.00029 -0.00102 0.00016 -0.00089 1.92799 A8 1.89139 -0.00071 0.00177 -0.00249 -0.00070 1.89069 A9 1.97014 0.00168 -0.00234 0.00539 0.00304 1.97318 A10 1.86806 0.00040 -0.00114 0.00175 0.00061 1.86867 A11 1.92697 -0.00057 -0.00011 -0.00030 -0.00045 1.92652 A12 1.87436 -0.00058 0.00311 -0.00489 -0.00177 1.87259 A13 1.89983 -0.00058 0.00072 0.00119 0.00189 1.90172 A14 1.89334 0.00006 0.00166 -0.00006 0.00161 1.89495 A15 2.03195 0.00100 -0.00187 0.00131 -0.00056 2.03139 A16 1.84982 0.00022 -0.00087 0.00151 0.00063 1.85045 A17 1.89438 0.00006 -0.00064 0.00142 0.00075 1.89513 A18 1.88617 -0.00082 0.00108 -0.00535 -0.00426 1.88192 A19 1.99066 -0.00055 0.00178 -0.00420 -0.00242 1.98824 A20 2.21973 0.00061 -0.00136 0.00253 0.00117 2.22090 A21 2.07268 -0.00006 -0.00041 0.00164 0.00123 2.07391 A22 2.11292 -0.00012 0.00018 -0.00099 -0.00082 2.11210 A23 2.14164 0.00005 0.00015 0.00073 0.00086 2.14250 A24 2.02837 0.00008 -0.00036 0.00047 0.00009 2.02846 D1 3.13420 -0.00001 0.00202 0.00189 0.00391 3.13810 D2 0.02354 0.00005 0.00116 0.00249 0.00365 0.02719 D3 -0.00566 -0.00001 0.00113 0.00216 0.00329 -0.00236 D4 -3.11631 0.00004 0.00027 0.00276 0.00304 -3.11328 D5 -0.15590 -0.00020 -0.01917 -0.04068 -0.05984 -0.21575 D6 1.88591 -0.00030 -0.02007 -0.03994 -0.06001 1.82590 D7 -2.32354 -0.00046 -0.01642 -0.04439 -0.06082 -2.38436 D8 3.01539 -0.00014 -0.02000 -0.04008 -0.06007 2.95532 D9 -1.22598 -0.00024 -0.02090 -0.03934 -0.06024 -1.28622 D10 0.84776 -0.00041 -0.01725 -0.04379 -0.06105 0.78671 D11 -0.91787 0.00020 0.00202 -0.00623 -0.00421 -0.92208 D12 -2.92318 0.00022 0.00179 -0.00861 -0.00681 -2.92999 D13 1.22913 0.00054 0.00032 -0.00241 -0.00207 1.22705 D14 -3.08655 -0.00022 0.00525 -0.01019 -0.00495 -3.09150 D15 1.19132 -0.00020 0.00502 -0.01256 -0.00755 1.18377 D16 -0.93956 0.00012 0.00355 -0.00637 -0.00281 -0.94237 D17 1.16574 -0.00006 0.00490 -0.00933 -0.00443 1.16131 D18 -0.83957 -0.00005 0.00468 -0.01170 -0.00704 -0.84660 D19 -2.97045 0.00028 0.00321 -0.00551 -0.00230 -2.97274 D20 -3.11145 0.00005 0.00352 -0.00756 -0.00404 -3.11549 D21 0.04657 0.00014 0.00326 -0.00525 -0.00199 0.04458 D22 -0.96162 0.00005 0.00255 -0.00387 -0.00131 -0.96293 D23 2.19640 0.00014 0.00229 -0.00156 0.00073 2.19713 D24 1.03709 -0.00009 0.00175 -0.00415 -0.00239 1.03470 D25 -2.08807 0.00000 0.00150 -0.00184 -0.00034 -2.08842 D26 3.12185 -0.00003 -0.00082 -0.00128 -0.00210 3.11975 D27 -0.04504 0.00032 -0.00352 0.00893 0.00540 -0.03964 D28 -0.00263 0.00007 -0.00111 0.00117 0.00006 -0.00257 D29 3.11366 0.00042 -0.00381 0.01138 0.00757 3.12123 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.115650 0.001800 NO RMS Displacement 0.032564 0.001200 NO Predicted change in Energy=-6.102247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427795 -0.692058 -3.683090 2 1 0 -2.690907 0.096080 -4.365352 3 1 0 -3.159749 -1.464507 -3.544341 4 6 0 -1.273263 -0.709147 -3.051660 5 1 0 -1.049646 -1.515589 -2.373697 6 6 0 -0.204072 0.352756 -3.162218 7 1 0 -0.416213 1.019476 -3.990262 8 1 0 -0.223544 0.953373 -2.255749 9 6 0 1.217524 -0.232525 -3.294150 10 1 0 1.387184 -0.935669 -2.481364 11 1 0 1.937375 0.570427 -3.151692 12 6 0 1.543078 -0.919735 -4.601986 13 1 0 2.536058 -1.335384 -4.641576 14 6 0 0.765025 -1.033746 -5.657056 15 1 0 1.107518 -1.528771 -6.546081 16 1 0 -0.238380 -0.660371 -5.680088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075115 0.000000 3 H 1.073166 1.824638 0.000000 4 C 1.316032 2.093775 2.090965 0.000000 5 H 2.071716 3.042681 2.413618 1.077026 0.000000 6 C 2.511551 2.774485 3.490629 1.510971 2.197152 7 H 2.658978 2.483462 3.727734 2.145611 3.072632 8 H 3.098946 3.357567 4.015957 2.121169 2.606171 9 C 3.694698 4.065869 4.554217 2.547546 2.762887 10 H 4.007188 4.609202 4.699382 2.730298 2.507197 11 H 4.575037 4.808220 5.502345 3.457675 3.725457 12 C 4.082161 4.360563 4.850977 3.221745 3.470235 13 H 5.096312 5.426468 5.801966 4.175037 4.246530 14 C 3.769269 3.858558 4.478054 3.323864 3.782280 15 H 4.625500 4.671591 5.217676 4.307074 4.697055 16 H 2.963535 2.883685 3.707081 2.825243 3.510238 6 7 8 9 10 6 C 0.000000 7 H 1.084055 0.000000 8 H 1.087569 1.746432 0.000000 9 C 1.543014 2.172826 2.135721 0.000000 10 H 2.157706 3.058039 2.492755 1.088034 0.000000 11 H 2.152507 2.538548 2.370429 1.087755 1.737922 12 C 2.597056 2.823751 3.483435 1.512838 2.126405 13 H 3.542122 3.832164 4.306505 2.184122 2.479154 14 C 3.014258 2.896419 4.061379 2.535751 3.237548 15 H 4.087902 3.917593 5.132224 3.502487 4.117270 16 H 2.714273 2.389357 3.785564 2.827616 3.598623 11 12 13 14 15 11 H 0.000000 12 C 2.116461 0.000000 13 H 2.492046 1.077191 0.000000 14 C 3.197597 1.315879 2.063672 0.000000 15 H 4.076417 2.083301 2.388569 1.073647 0.000000 16 H 3.555498 2.098373 3.038364 1.070869 1.820853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263303 0.725971 -0.030791 2 1 0 -2.314198 1.075328 0.984704 3 1 0 -2.940520 1.184583 -0.725585 4 6 0 -1.418880 -0.212616 -0.402199 5 1 0 -1.401855 -0.536773 -1.429145 6 6 0 -0.458535 -0.933119 0.515214 7 1 0 -0.400733 -0.430313 1.473869 8 1 0 -0.847400 -1.931581 0.701400 9 6 0 0.950556 -1.095604 -0.092202 10 1 0 0.861339 -1.555589 -1.074175 11 1 0 1.512249 -1.798731 0.518801 12 6 0 1.775607 0.165610 -0.223772 13 1 0 2.741224 0.010670 -0.675343 14 6 0 1.443937 1.378422 0.164323 15 1 0 2.119302 2.203536 0.038670 16 1 0 0.494302 1.606882 0.603367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6466537 2.4189818 1.8780384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0306628447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689139937 A.U. after 11 cycles Convg = 0.1748D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276855 0.000220530 -0.000017612 2 1 0.000028109 -0.000046665 0.000024171 3 1 -0.000031620 -0.000026495 0.000006261 4 6 -0.000111105 -0.000144723 0.000372197 5 1 -0.000036672 -0.000007613 -0.000152462 6 6 0.000136038 -0.000042088 0.000036457 7 1 0.000206471 -0.000167447 -0.000119959 8 1 -0.000326408 -0.000037352 0.000146900 9 6 0.000529957 0.000149518 -0.000133319 10 1 -0.000302077 0.000108621 0.000041458 11 1 -0.000052754 -0.000024487 -0.000027366 12 6 0.000079192 0.000001251 -0.000280052 13 1 0.000017148 0.000048051 -0.000090279 14 6 0.000011345 0.000046398 0.000008132 15 1 -0.000005691 -0.000113000 0.000039631 16 1 0.000134919 0.000035501 0.000145840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529957 RMS 0.000154537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000842719 RMS 0.000176874 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.99D-05 DEPred=-6.10D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.2000D+00 4.4830D-01 Trust test= 1.31D+00 RLast= 1.49D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00459 0.00693 0.01740 0.01806 Eigenvalues --- 0.03183 0.03225 0.03230 0.03341 0.03690 Eigenvalues --- 0.04767 0.05416 0.05665 0.09473 0.10122 Eigenvalues --- 0.13182 0.14278 0.15877 0.15989 0.16001 Eigenvalues --- 0.16006 0.16082 0.16554 0.21255 0.22114 Eigenvalues --- 0.24663 0.27587 0.28314 0.31719 0.33366 Eigenvalues --- 0.35176 0.35421 0.35484 0.35839 0.36406 Eigenvalues --- 0.36581 0.36706 0.36800 0.36819 0.37931 Eigenvalues --- 0.62899 0.63369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.27039546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33910 -0.27326 -0.03564 -0.03021 Iteration 1 RMS(Cart)= 0.02254538 RMS(Int)= 0.00027106 Iteration 2 RMS(Cart)= 0.00038493 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03167 -0.00006 0.00014 -0.00020 -0.00006 2.03161 R2 2.02799 0.00004 -0.00004 0.00013 0.00009 2.02808 R3 2.48694 0.00024 -0.00004 0.00041 0.00036 2.48731 R4 2.03528 -0.00010 0.00004 -0.00030 -0.00026 2.03503 R5 2.85532 0.00032 0.00086 0.00064 0.00150 2.85682 R6 2.04857 -0.00005 0.00048 -0.00035 0.00013 2.04870 R7 2.05521 0.00011 -0.00023 0.00046 0.00024 2.05544 R8 2.91587 0.00031 -0.00194 0.00103 -0.00091 2.91497 R9 2.05609 -0.00009 0.00029 -0.00039 -0.00010 2.05599 R10 2.05556 -0.00006 0.00009 -0.00011 -0.00003 2.05553 R11 2.85885 0.00020 0.00013 0.00031 0.00045 2.85930 R12 2.03560 0.00000 0.00000 0.00012 0.00012 2.03571 R13 2.48665 -0.00024 0.00013 -0.00049 -0.00035 2.48630 R14 2.02890 0.00002 0.00008 0.00002 0.00010 2.02900 R15 2.02365 -0.00012 0.00012 -0.00004 0.00008 2.02373 A1 2.02950 0.00000 0.00003 0.00007 0.00009 2.02959 A2 2.12786 -0.00001 0.00006 -0.00006 0.00000 2.12786 A3 2.12583 0.00001 -0.00008 -0.00001 -0.00009 2.12574 A4 2.08735 0.00000 0.00018 0.00013 0.00031 2.08767 A5 2.18529 -0.00015 -0.00079 -0.00119 -0.00198 2.18331 A6 2.01017 0.00014 0.00062 0.00098 0.00159 2.01176 A7 1.92799 -0.00013 -0.00071 -0.00065 -0.00137 1.92663 A8 1.89069 -0.00050 0.00045 -0.00283 -0.00238 1.88832 A9 1.97318 0.00084 0.00026 0.00358 0.00383 1.97701 A10 1.86867 0.00018 -0.00025 0.00066 0.00041 1.86909 A11 1.92652 -0.00044 -0.00005 -0.00225 -0.00231 1.92421 A12 1.87259 0.00002 0.00033 0.00139 0.00172 1.87432 A13 1.90172 -0.00031 0.00109 -0.00202 -0.00093 1.90079 A14 1.89495 -0.00004 0.00096 -0.00080 0.00016 1.89512 A15 2.03139 0.00020 -0.00056 0.00016 -0.00040 2.03099 A16 1.85045 0.00009 -0.00019 0.00055 0.00036 1.85080 A17 1.89513 0.00013 -0.00016 0.00087 0.00070 1.89583 A18 1.88192 -0.00008 -0.00112 0.00131 0.00020 1.88211 A19 1.98824 0.00016 -0.00045 0.00077 0.00032 1.98856 A20 2.22090 -0.00018 0.00021 -0.00122 -0.00101 2.21989 A21 2.07391 0.00002 0.00023 0.00048 0.00072 2.07463 A22 2.11210 0.00007 -0.00030 0.00043 0.00012 2.11222 A23 2.14250 -0.00020 0.00043 -0.00160 -0.00117 2.14133 A24 2.02846 0.00013 -0.00010 0.00109 0.00099 2.02945 D1 3.13810 -0.00001 0.00187 -0.00090 0.00097 3.13908 D2 0.02719 0.00004 0.00167 0.00243 0.00410 0.03129 D3 -0.00236 -0.00002 0.00153 -0.00113 0.00040 -0.00196 D4 -3.11328 0.00002 0.00133 0.00219 0.00353 -3.10975 D5 -0.21575 -0.00008 -0.02714 -0.01220 -0.03934 -0.25509 D6 1.82590 -0.00023 -0.02757 -0.01344 -0.04100 1.78489 D7 -2.38436 -0.00003 -0.02669 -0.01140 -0.03810 -2.42246 D8 2.95532 -0.00004 -0.02733 -0.00900 -0.03632 2.91900 D9 -1.28622 -0.00019 -0.02775 -0.01023 -0.03798 -1.32420 D10 0.78671 0.00001 -0.02688 -0.00819 -0.03507 0.75163 D11 -0.92208 0.00003 -0.00220 -0.00668 -0.00887 -0.93095 D12 -2.92999 0.00011 -0.00306 -0.00583 -0.00889 -2.93888 D13 1.22705 0.00010 -0.00196 -0.00704 -0.00899 1.21806 D14 -3.09150 -0.00008 -0.00139 -0.00674 -0.00813 -3.09963 D15 1.18377 -0.00001 -0.00225 -0.00589 -0.00815 1.17562 D16 -0.94237 -0.00001 -0.00115 -0.00711 -0.00825 -0.95062 D17 1.16131 -0.00007 -0.00126 -0.00712 -0.00838 1.15293 D18 -0.84660 0.00000 -0.00212 -0.00628 -0.00839 -0.85500 D19 -2.97274 0.00000 -0.00102 -0.00749 -0.00850 -2.98124 D20 -3.11549 0.00004 -0.00098 -0.00589 -0.00687 -3.12235 D21 0.04458 0.00002 -0.00043 -0.00856 -0.00899 0.03559 D22 -0.96293 -0.00011 -0.00008 -0.00775 -0.00783 -0.97077 D23 2.19713 -0.00014 0.00046 -0.01042 -0.00995 2.18718 D24 1.03470 0.00002 -0.00097 -0.00599 -0.00696 1.02774 D25 -2.08842 -0.00001 -0.00042 -0.00866 -0.00908 -2.09750 D26 3.11975 0.00011 -0.00103 0.00529 0.00426 3.12401 D27 -0.03964 0.00003 0.00053 0.00008 0.00061 -0.03903 D28 -0.00257 0.00009 -0.00045 0.00251 0.00206 -0.00051 D29 3.12123 0.00001 0.00111 -0.00270 -0.00160 3.11963 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.084694 0.001800 NO RMS Displacement 0.022516 0.001200 NO Predicted change in Energy=-1.628484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440423 -0.677750 -3.673690 2 1 0 -2.714421 0.130815 -4.327104 3 1 0 -3.172274 -1.451682 -3.542488 4 6 0 -1.272912 -0.717274 -3.067220 5 1 0 -1.037937 -1.544111 -2.418515 6 6 0 -0.205084 0.348181 -3.167119 7 1 0 -0.415137 1.017049 -3.994054 8 1 0 -0.234475 0.944712 -2.258072 9 6 0 1.220282 -0.227507 -3.294901 10 1 0 1.392416 -0.926936 -2.479504 11 1 0 1.934478 0.580654 -3.153552 12 6 0 1.552253 -0.916326 -4.600549 13 1 0 2.550345 -1.319679 -4.640475 14 6 0 0.772212 -1.045997 -5.652104 15 1 0 1.117055 -1.543523 -6.538887 16 1 0 -0.236183 -0.686016 -5.672129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075082 0.000000 3 H 1.073215 1.824705 0.000000 4 C 1.316225 2.093922 2.091126 0.000000 5 H 2.071959 3.042809 2.413971 1.076889 0.000000 6 C 2.511153 2.773010 3.490649 1.511765 2.198822 7 H 2.660218 2.486571 3.728317 2.145385 3.070788 8 H 3.082623 3.330683 4.002885 2.120205 2.620216 9 C 3.707690 4.083592 4.566668 2.551025 2.757000 10 H 4.022291 4.625858 4.716110 2.737397 2.508234 11 H 4.581909 4.815791 5.510044 3.461131 3.726950 12 C 4.105782 4.401793 4.871063 3.220602 3.444483 13 H 5.123916 5.469908 5.828497 4.177957 4.226493 14 C 3.790877 3.911153 4.491551 3.312433 3.739097 15 H 4.649147 4.730285 5.233086 4.295009 4.649888 16 H 2.975315 2.935637 3.707053 2.803807 3.459066 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 H 1.087694 1.746855 0.000000 9 C 1.542535 2.170790 2.136686 0.000000 10 H 2.156559 3.056172 2.489753 1.087981 0.000000 11 H 2.152198 2.533293 2.374611 1.087741 1.738103 12 C 2.596524 2.824252 3.484688 1.513074 2.127085 13 H 3.541882 3.830436 4.307961 2.184600 2.482910 14 C 3.012307 2.900877 4.061501 2.535173 3.234845 15 H 4.086003 3.921775 5.132574 3.502286 4.115167 16 H 2.710278 2.397580 3.783525 2.825374 3.592107 11 12 13 14 15 11 H 0.000000 12 C 2.116801 0.000000 13 H 2.490280 1.077254 0.000000 14 C 3.199941 1.315693 2.063990 0.000000 15 H 4.079314 2.083250 2.389226 1.073701 0.000000 16 H 3.558013 2.097578 3.038187 1.070910 1.821494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282635 0.708727 -0.023701 2 1 0 -2.360188 1.022624 1.001606 3 1 0 -2.956109 1.176379 -0.716179 4 6 0 -1.411065 -0.198984 -0.409545 5 1 0 -1.366844 -0.487562 -1.446106 6 6 0 -0.456769 -0.931995 0.505576 7 1 0 -0.402633 -0.437721 1.468950 8 1 0 -0.852692 -1.929924 0.680104 9 6 0 0.956312 -1.094498 -0.091255 10 1 0 0.873191 -1.553063 -1.074368 11 1 0 1.513077 -1.798806 0.522866 12 6 0 1.782752 0.166904 -0.214771 13 1 0 2.754467 0.011600 -0.653093 14 6 0 1.443546 1.380238 0.164446 15 1 0 2.118046 2.206765 0.043052 16 1 0 0.486835 1.607358 0.588672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6876258 2.4030716 1.8712826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9569493686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689157200 A.U. after 10 cycles Convg = 0.8747D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080706 0.000021718 -0.000052366 2 1 0.000021534 -0.000015584 0.000013431 3 1 -0.000008866 -0.000002182 0.000004697 4 6 0.000011463 -0.000041895 0.000222790 5 1 -0.000029438 -0.000005799 -0.000057098 6 6 -0.000191598 0.000150551 -0.000157357 7 1 0.000057808 -0.000040803 0.000001023 8 1 -0.000021531 -0.000011776 0.000042430 9 6 0.000413584 -0.000012731 -0.000019649 10 1 -0.000127194 -0.000015947 0.000007630 11 1 -0.000118339 -0.000022553 0.000031350 12 6 0.000233661 -0.000003268 0.000132533 13 1 -0.000036516 0.000076682 -0.000095392 14 6 -0.000255531 -0.000196622 -0.000093625 15 1 -0.000002786 0.000055124 0.000006411 16 1 0.000134454 0.000065084 0.000013192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413584 RMS 0.000110710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244695 RMS 0.000064694 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.73D-05 DEPred=-1.63D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 9.92D-02 DXNew= 1.2000D+00 2.9768D-01 Trust test= 1.06D+00 RLast= 9.92D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00439 0.00704 0.01759 0.01806 Eigenvalues --- 0.03172 0.03226 0.03253 0.03390 0.03692 Eigenvalues --- 0.04790 0.05409 0.05661 0.09554 0.10036 Eigenvalues --- 0.13179 0.14199 0.15880 0.15979 0.16001 Eigenvalues --- 0.16007 0.16089 0.16499 0.21179 0.22149 Eigenvalues --- 0.23750 0.27330 0.27930 0.31536 0.33365 Eigenvalues --- 0.35182 0.35374 0.35492 0.35859 0.36379 Eigenvalues --- 0.36593 0.36693 0.36803 0.36820 0.37744 Eigenvalues --- 0.62914 0.63333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.39268131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06824 -0.01684 -0.08412 0.02803 0.00468 Iteration 1 RMS(Cart)= 0.00373303 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03161 -0.00003 0.00000 -0.00006 -0.00006 2.03155 R2 2.02808 0.00001 0.00001 0.00001 0.00002 2.02810 R3 2.48731 0.00008 0.00005 0.00006 0.00011 2.48742 R4 2.03503 -0.00004 -0.00002 -0.00008 -0.00010 2.03493 R5 2.85682 0.00010 0.00028 0.00013 0.00041 2.85723 R6 2.04870 -0.00004 0.00009 -0.00018 -0.00008 2.04862 R7 2.05544 0.00003 0.00000 0.00007 0.00007 2.05551 R8 2.91497 0.00024 -0.00002 0.00067 0.00064 2.91561 R9 2.05599 0.00000 0.00003 -0.00004 -0.00001 2.05598 R10 2.05553 -0.00009 -0.00004 -0.00021 -0.00026 2.05528 R11 2.85930 0.00005 -0.00003 0.00022 0.00019 2.85949 R12 2.03571 -0.00006 -0.00001 -0.00012 -0.00013 2.03558 R13 2.48630 0.00014 -0.00005 0.00028 0.00023 2.48653 R14 2.02900 -0.00003 0.00003 -0.00011 -0.00008 2.02892 R15 2.02373 -0.00010 0.00002 -0.00024 -0.00022 2.02350 A1 2.02959 0.00001 0.00001 0.00007 0.00008 2.02967 A2 2.12786 -0.00002 0.00001 -0.00010 -0.00009 2.12777 A3 2.12574 0.00001 -0.00002 0.00003 0.00001 2.12575 A4 2.08767 -0.00002 -0.00002 -0.00002 -0.00004 2.08762 A5 2.18331 -0.00005 -0.00011 -0.00042 -0.00053 2.18279 A6 2.01176 0.00007 0.00012 0.00046 0.00058 2.01234 A7 1.92663 0.00001 0.00004 0.00011 0.00016 1.92679 A8 1.88832 -0.00009 -0.00049 -0.00012 -0.00061 1.88771 A9 1.97701 0.00015 0.00060 0.00014 0.00075 1.97776 A10 1.86909 0.00004 0.00026 -0.00008 0.00017 1.86926 A11 1.92421 -0.00009 -0.00036 0.00006 -0.00030 1.92391 A12 1.87432 -0.00002 -0.00008 -0.00014 -0.00022 1.87410 A13 1.90079 -0.00006 -0.00031 0.00001 -0.00031 1.90048 A14 1.89512 -0.00007 0.00015 -0.00104 -0.00090 1.89422 A15 2.03099 -0.00002 -0.00024 0.00005 -0.00019 2.03080 A16 1.85080 0.00004 0.00029 0.00029 0.00057 1.85138 A17 1.89583 0.00006 0.00042 -0.00020 0.00022 1.89605 A18 1.88211 0.00006 -0.00025 0.00093 0.00068 1.88279 A19 1.98856 0.00015 0.00005 0.00048 0.00054 1.98910 A20 2.21989 -0.00015 -0.00027 -0.00029 -0.00055 2.21934 A21 2.07463 0.00001 0.00021 -0.00020 0.00001 2.07463 A22 2.11222 0.00004 0.00007 0.00015 0.00022 2.11244 A23 2.14133 -0.00007 -0.00017 -0.00022 -0.00040 2.14093 A24 2.02945 0.00003 0.00011 0.00013 0.00023 2.02968 D1 3.13908 0.00001 0.00028 0.00051 0.00079 3.13987 D2 0.03129 0.00000 0.00030 0.00000 0.00031 0.03160 D3 -0.00196 0.00001 0.00005 0.00089 0.00094 -0.00102 D4 -3.10975 0.00000 0.00008 0.00038 0.00046 -3.10929 D5 -0.25509 0.00000 -0.00352 -0.00105 -0.00456 -0.25965 D6 1.78489 0.00000 -0.00347 -0.00115 -0.00462 1.78027 D7 -2.42246 -0.00001 -0.00352 -0.00132 -0.00485 -2.42730 D8 2.91900 -0.00001 -0.00349 -0.00153 -0.00502 2.91398 D9 -1.32420 -0.00001 -0.00344 -0.00163 -0.00507 -1.32927 D10 0.75163 -0.00002 -0.00350 -0.00180 -0.00530 0.74634 D11 -0.93095 0.00004 0.00101 0.00220 0.00321 -0.92774 D12 -2.93888 0.00006 0.00076 0.00241 0.00318 -2.93570 D13 1.21806 0.00005 0.00114 0.00198 0.00312 1.22118 D14 -3.09963 -0.00002 0.00079 0.00190 0.00268 -3.09695 D15 1.17562 0.00001 0.00053 0.00211 0.00265 1.17827 D16 -0.95062 0.00000 0.00092 0.00168 0.00259 -0.94803 D17 1.15293 0.00000 0.00072 0.00204 0.00276 1.15569 D18 -0.85500 0.00002 0.00047 0.00226 0.00272 -0.85227 D19 -2.98124 0.00001 0.00085 0.00182 0.00267 -2.97858 D20 -3.12235 -0.00004 0.00012 -0.00648 -0.00636 -3.12871 D21 0.03559 -0.00002 0.00019 -0.00612 -0.00593 0.02966 D22 -0.97077 -0.00009 -0.00013 -0.00659 -0.00672 -0.97749 D23 2.18718 -0.00007 -0.00007 -0.00623 -0.00630 2.18088 D24 1.02774 0.00002 0.00029 -0.00588 -0.00558 1.02216 D25 -2.09750 0.00004 0.00036 -0.00551 -0.00516 -2.10265 D26 3.12401 -0.00005 0.00031 -0.00166 -0.00135 3.12266 D27 -0.03903 0.00007 0.00079 0.00117 0.00196 -0.03707 D28 -0.00051 -0.00003 0.00038 -0.00129 -0.00091 -0.00142 D29 3.11963 0.00009 0.00086 0.00154 0.00240 3.12203 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011956 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-1.717824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442842 -0.675583 -3.671488 2 1 0 -2.717314 0.134519 -4.322740 3 1 0 -3.175446 -1.448725 -3.539736 4 6 0 -1.273823 -0.717722 -3.067981 5 1 0 -1.038085 -1.546367 -2.421952 6 6 0 -0.205310 0.347264 -3.168844 7 1 0 -0.414511 1.015151 -3.996731 8 1 0 -0.235404 0.944744 -2.260402 9 6 0 1.220635 -0.228301 -3.294819 10 1 0 1.390963 -0.928852 -2.480013 11 1 0 1.933700 0.580219 -3.150877 12 6 0 1.554802 -0.915297 -4.600986 13 1 0 2.554873 -1.313351 -4.642675 14 6 0 0.773759 -1.048463 -5.651512 15 1 0 1.119899 -1.542869 -6.539483 16 1 0 -0.235702 -0.691758 -5.670124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 H 1.073226 1.824731 0.000000 4 C 1.316284 2.093897 2.091194 0.000000 5 H 2.071943 3.042727 2.413978 1.076838 0.000000 6 C 2.511059 2.772526 3.490680 1.511981 2.199364 7 H 2.660544 2.486905 3.728577 2.145656 3.070855 8 H 3.080488 3.327097 4.001154 2.119974 2.622219 9 C 3.709853 4.086038 4.568911 2.552118 2.756994 10 H 4.022663 4.626483 4.716500 2.737036 2.506985 11 H 4.582816 4.817037 5.511007 3.461174 3.726286 12 C 4.111276 4.408006 4.877094 3.223393 3.445215 13 H 5.130995 5.476737 5.837067 4.182505 4.230279 14 C 3.795532 3.918249 4.496224 3.313098 3.736409 15 H 4.655181 4.738332 5.239975 4.296754 4.648760 16 H 2.977630 2.942206 3.708591 2.801699 3.453230 6 7 8 9 10 6 C 0.000000 7 H 1.084082 0.000000 8 H 1.087729 1.746961 0.000000 9 C 1.542876 2.170842 2.136844 0.000000 10 H 2.156629 3.056029 2.490715 1.087976 0.000000 11 H 2.151733 2.533521 2.372939 1.087605 1.738366 12 C 2.596746 2.823110 3.484670 1.513177 2.127335 13 H 3.542377 3.828369 4.308116 2.185004 2.485887 14 C 3.011690 2.899791 4.060900 2.535028 3.233211 15 H 4.085338 3.919626 5.131822 3.502297 4.114583 16 H 2.708670 2.397030 3.782108 2.824497 3.588741 11 12 13 14 15 11 H 0.000000 12 C 2.117297 0.000000 13 H 2.489362 1.077184 0.000000 14 C 3.201756 1.315814 2.064045 0.000000 15 H 4.080738 2.083449 2.389499 1.073658 0.000000 16 H 3.559611 2.097363 3.037982 1.070792 1.821491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285958 0.706716 -0.022844 2 1 0 -2.365196 1.018052 1.003081 3 1 0 -2.960175 1.174006 -0.714860 4 6 0 -1.411564 -0.197825 -0.409942 5 1 0 -1.365185 -0.483399 -1.447186 6 6 0 -0.456526 -0.930281 0.505207 7 1 0 -0.401532 -0.435366 1.468155 8 1 0 -0.852967 -1.927908 0.680502 9 6 0 0.956645 -1.094331 -0.091869 10 1 0 0.872486 -1.551034 -1.075755 11 1 0 1.511227 -1.800703 0.521614 12 6 0 1.785170 0.166048 -0.213090 13 1 0 2.759137 0.009509 -0.645767 14 6 0 1.444728 1.380193 0.162835 15 1 0 2.120643 2.206037 0.045098 16 1 0 0.486597 1.607692 0.583341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6968597 2.3985650 1.8691825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9210019952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159217 A.U. after 9 cycles Convg = 0.3261D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033904 -0.000012593 -0.000008166 2 1 0.000001767 0.000003133 0.000007612 3 1 0.000000864 -0.000003366 -0.000010457 4 6 0.000043575 0.000002935 0.000005611 5 1 -0.000009191 0.000019881 0.000008616 6 6 -0.000121226 0.000017422 -0.000025380 7 1 0.000024034 -0.000023577 0.000003064 8 1 0.000005920 0.000001032 0.000012913 9 6 0.000117395 -0.000029567 -0.000024872 10 1 -0.000059176 0.000004295 0.000016835 11 1 0.000006823 -0.000048154 0.000001444 12 6 0.000079313 0.000069766 0.000023980 13 1 -0.000015369 0.000012738 -0.000034710 14 6 -0.000025500 0.000040699 -0.000021215 15 1 -0.000015925 -0.000039343 0.000023634 16 1 0.000000600 -0.000015301 0.000021090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121226 RMS 0.000035831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092497 RMS 0.000027903 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -2.02D-06 DEPred=-1.72D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.2000D+00 6.4020D-02 Trust test= 1.17D+00 RLast= 2.13D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00319 0.00717 0.01793 0.01818 Eigenvalues --- 0.03162 0.03228 0.03274 0.03671 0.03865 Eigenvalues --- 0.05090 0.05416 0.05696 0.09507 0.10032 Eigenvalues --- 0.13318 0.14558 0.15904 0.15997 0.16001 Eigenvalues --- 0.16056 0.16113 0.16246 0.21512 0.22121 Eigenvalues --- 0.23514 0.26219 0.27747 0.31660 0.33846 Eigenvalues --- 0.35182 0.35288 0.35461 0.35834 0.36349 Eigenvalues --- 0.36579 0.36691 0.36804 0.36809 0.38308 Eigenvalues --- 0.62771 0.63640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.64758390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24624 -0.14205 -0.16071 0.04515 0.01138 Iteration 1 RMS(Cart)= 0.00289895 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03155 0.00000 -0.00005 0.00003 -0.00002 2.03153 R2 2.02810 0.00000 0.00002 -0.00002 0.00001 2.02811 R3 2.48742 0.00003 0.00008 0.00000 0.00008 2.48750 R4 2.03493 -0.00001 -0.00007 0.00001 -0.00006 2.03487 R5 2.85723 -0.00001 0.00011 0.00001 0.00012 2.85735 R6 2.04862 -0.00002 -0.00010 0.00004 -0.00006 2.04856 R7 2.05551 0.00001 0.00010 -0.00008 0.00002 2.05553 R8 2.91561 0.00008 0.00036 0.00011 0.00048 2.91609 R9 2.05598 0.00000 -0.00007 0.00009 0.00002 2.05600 R10 2.05528 -0.00003 -0.00007 -0.00011 -0.00018 2.05510 R11 2.85949 -0.00004 0.00007 -0.00015 -0.00008 2.85941 R12 2.03558 -0.00002 -0.00003 -0.00004 -0.00007 2.03551 R13 2.48653 0.00001 0.00000 0.00009 0.00009 2.48662 R14 2.02892 -0.00001 -0.00003 -0.00001 -0.00004 2.02888 R15 2.02350 -0.00001 -0.00007 -0.00002 -0.00008 2.02342 A1 2.02967 0.00000 0.00002 0.00001 0.00003 2.02970 A2 2.12777 -0.00001 -0.00004 -0.00003 -0.00007 2.12770 A3 2.12575 0.00001 0.00003 0.00001 0.00004 2.12578 A4 2.08762 -0.00001 -0.00001 -0.00003 -0.00003 2.08759 A5 2.18279 0.00001 -0.00018 0.00003 -0.00015 2.18263 A6 2.01234 -0.00001 0.00019 -0.00001 0.00018 2.01252 A7 1.92679 0.00001 0.00001 0.00012 0.00013 1.92692 A8 1.88771 0.00000 -0.00045 0.00026 -0.00018 1.88753 A9 1.97776 0.00001 0.00044 -0.00005 0.00040 1.97816 A10 1.86926 0.00001 0.00012 0.00010 0.00021 1.86947 A11 1.92391 -0.00003 -0.00037 0.00009 -0.00028 1.92363 A12 1.87410 0.00000 0.00024 -0.00053 -0.00029 1.87381 A13 1.90048 -0.00002 -0.00042 0.00015 -0.00027 1.90021 A14 1.89422 0.00005 -0.00024 0.00012 -0.00011 1.89410 A15 2.03080 -0.00009 -0.00018 -0.00008 -0.00026 2.03054 A16 1.85138 -0.00001 0.00023 0.00003 0.00026 1.85164 A17 1.89605 0.00006 0.00022 0.00015 0.00037 1.89642 A18 1.88279 0.00001 0.00043 -0.00037 0.00006 1.88286 A19 1.98910 0.00008 0.00041 -0.00004 0.00037 1.98947 A20 2.21934 -0.00009 -0.00045 0.00007 -0.00038 2.21895 A21 2.07463 0.00002 0.00004 -0.00001 0.00003 2.07466 A22 2.11244 0.00001 0.00016 -0.00015 0.00001 2.11245 A23 2.14093 -0.00002 -0.00033 0.00012 -0.00020 2.14073 A24 2.02968 0.00001 0.00017 0.00001 0.00017 2.02986 D1 3.13987 -0.00001 0.00012 -0.00030 -0.00018 3.13969 D2 0.03160 0.00000 0.00025 -0.00017 0.00007 0.03167 D3 -0.00102 -0.00001 0.00004 -0.00018 -0.00014 -0.00116 D4 -3.10929 -0.00001 0.00017 -0.00005 0.00012 -3.10918 D5 -0.25965 -0.00001 -0.00124 -0.00026 -0.00151 -0.26116 D6 1.78027 0.00001 -0.00136 0.00007 -0.00129 1.77899 D7 -2.42730 0.00001 -0.00109 -0.00045 -0.00153 -2.42883 D8 2.91398 -0.00001 -0.00112 -0.00014 -0.00126 2.91272 D9 -1.32927 0.00001 -0.00124 0.00019 -0.00104 -1.33032 D10 0.74634 0.00001 -0.00096 -0.00032 -0.00129 0.74505 D11 -0.92774 0.00000 0.00097 0.00193 0.00290 -0.92484 D12 -2.93570 0.00000 0.00105 0.00174 0.00279 -2.93291 D13 1.22118 0.00001 0.00079 0.00219 0.00298 1.22416 D14 -3.09695 0.00000 0.00092 0.00173 0.00265 -3.09430 D15 1.17827 0.00000 0.00100 0.00154 0.00254 1.18081 D16 -0.94803 0.00001 0.00074 0.00199 0.00273 -0.94530 D17 1.15569 0.00001 0.00084 0.00187 0.00271 1.15840 D18 -0.85227 0.00000 0.00092 0.00168 0.00261 -0.84967 D19 -2.97858 0.00001 0.00067 0.00213 0.00280 -2.97578 D20 -3.12871 0.00000 -0.00162 -0.00405 -0.00567 -3.13439 D21 0.02966 -0.00002 -0.00181 -0.00521 -0.00702 0.02264 D22 -0.97749 -0.00003 -0.00213 -0.00379 -0.00592 -0.98341 D23 2.18088 -0.00005 -0.00232 -0.00494 -0.00727 2.17362 D24 1.02216 -0.00001 -0.00153 -0.00387 -0.00539 1.01676 D25 -2.10265 -0.00003 -0.00172 -0.00502 -0.00674 -2.10939 D26 3.12266 0.00005 0.00027 0.00163 0.00190 3.12456 D27 -0.03707 -0.00001 0.00038 0.00041 0.00078 -0.03629 D28 -0.00142 0.00003 0.00007 0.00042 0.00049 -0.00093 D29 3.12203 -0.00003 0.00018 -0.00080 -0.00062 3.12141 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012331 0.001800 NO RMS Displacement 0.002900 0.001200 NO Predicted change in Energy=-6.445356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443699 -0.674344 -3.671246 2 1 0 -2.717898 0.136271 -4.321962 3 1 0 -3.176830 -1.446972 -3.539391 4 6 0 -1.274313 -0.717602 -3.068434 5 1 0 -1.038896 -1.546611 -2.422804 6 6 0 -0.205211 0.346859 -3.169539 7 1 0 -0.413643 1.014385 -3.997867 8 1 0 -0.235384 0.944671 -2.261302 9 6 0 1.220975 -0.228987 -3.294599 10 1 0 1.389598 -0.931237 -2.480887 11 1 0 1.933918 0.579037 -3.148020 12 6 0 1.556542 -0.913181 -4.601826 13 1 0 2.558228 -1.306826 -4.645547 14 6 0 0.773890 -1.049800 -5.650768 15 1 0 1.120188 -1.543093 -6.539273 16 1 0 -0.237272 -0.697959 -5.666896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075041 0.000000 3 H 1.073229 1.824744 0.000000 4 C 1.316327 2.093889 2.091256 0.000000 5 H 2.071938 3.042686 2.414012 1.076808 0.000000 6 C 2.511054 2.772368 3.490722 1.512044 2.199516 7 H 2.660755 2.487110 3.728764 2.145782 3.070907 8 H 3.079903 3.326064 4.000696 2.119902 2.622632 9 C 3.710800 4.087005 4.569912 2.552715 2.757386 10 H 4.022078 4.626084 4.715791 2.736288 2.505922 11 H 4.583477 4.818047 5.511591 3.461265 3.725848 12 C 4.113995 4.410274 4.880421 3.225412 3.447560 13 H 5.135033 5.479484 5.842440 4.186028 4.235255 14 C 3.796361 3.919832 4.497094 3.312694 3.735341 15 H 4.656349 4.740004 5.241459 4.296718 4.648330 16 H 2.975146 2.942498 3.705172 2.797828 3.447744 6 7 8 9 10 6 C 0.000000 7 H 1.084050 0.000000 8 H 1.087742 1.747082 0.000000 9 C 1.543128 2.170837 2.136856 0.000000 10 H 2.156661 3.055871 2.491549 1.087987 0.000000 11 H 2.151800 2.534326 2.371883 1.087509 1.738470 12 C 2.596714 2.821685 3.484346 1.513132 2.127575 13 H 3.542579 3.826163 4.307915 2.185187 2.488476 14 C 3.010946 2.898823 4.060176 2.534788 3.231300 15 H 4.084569 3.918172 5.131040 3.502133 4.113082 16 H 2.707298 2.397683 3.781045 2.823864 3.584937 11 12 13 14 15 11 H 0.000000 12 C 2.117234 0.000000 13 H 2.487736 1.077145 0.000000 14 C 3.203518 1.315860 2.064072 0.000000 15 H 4.082425 2.083481 2.389556 1.073639 0.000000 16 H 3.562236 2.097251 3.037876 1.070748 1.821535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287302 0.705495 -0.022050 2 1 0 -2.366745 1.015930 1.004124 3 1 0 -2.962175 1.172508 -0.713618 4 6 0 -1.411868 -0.197772 -0.409916 5 1 0 -1.365398 -0.482615 -1.447327 6 6 0 -0.455996 -0.929776 0.504828 7 1 0 -0.400390 -0.434703 1.467623 8 1 0 -0.852119 -1.927502 0.680359 9 6 0 0.957217 -1.093985 -0.092755 10 1 0 0.872261 -1.548386 -1.077650 11 1 0 1.510962 -1.802194 0.519196 12 6 0 1.786784 0.165949 -0.210886 13 1 0 2.762776 0.009130 -0.638776 14 6 0 1.444040 1.380588 0.161494 15 1 0 2.119928 2.206625 0.045142 16 1 0 0.483650 1.608210 0.576633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7016206 2.3970688 1.8682891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9119997312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159973 A.U. after 9 cycles Convg = 0.2553D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005142 -0.000017941 0.000006610 2 1 -0.000002588 0.000003386 -0.000001607 3 1 0.000002821 -0.000000315 -0.000005030 4 6 0.000024587 0.000034723 -0.000049161 5 1 0.000008465 0.000007729 0.000018669 6 6 -0.000010192 -0.000018246 0.000037030 7 1 0.000001780 -0.000006352 0.000005674 8 1 -0.000012270 0.000007594 0.000000100 9 6 -0.000032993 0.000023870 -0.000041980 10 1 -0.000003541 -0.000002436 -0.000003954 11 1 0.000032737 -0.000014191 0.000024182 12 6 -0.000032422 -0.000021180 -0.000003329 13 1 0.000011486 0.000012562 -0.000016062 14 6 0.000018973 -0.000017621 0.000045097 15 1 0.000004867 0.000005151 -0.000010263 16 1 -0.000016854 0.000003268 -0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049161 RMS 0.000019260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058933 RMS 0.000015738 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -7.56D-07 DEPred=-6.45D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.81D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00233 0.00684 0.01796 0.01861 Eigenvalues --- 0.03193 0.03228 0.03262 0.03686 0.04160 Eigenvalues --- 0.05120 0.05413 0.05686 0.09622 0.10255 Eigenvalues --- 0.13408 0.14476 0.15866 0.15995 0.15999 Eigenvalues --- 0.16020 0.16090 0.16354 0.21321 0.22298 Eigenvalues --- 0.24721 0.26606 0.27705 0.32074 0.33531 Eigenvalues --- 0.35183 0.35359 0.35529 0.35839 0.36384 Eigenvalues --- 0.36606 0.36704 0.36807 0.36838 0.38363 Eigenvalues --- 0.62956 0.63846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.74721613D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16707 -0.05231 -0.12534 -0.02190 0.03248 Iteration 1 RMS(Cart)= 0.00162341 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03153 0.00000 -0.00002 0.00003 0.00001 2.03154 R2 2.02811 0.00000 0.00000 -0.00001 0.00000 2.02810 R3 2.48750 -0.00001 0.00003 -0.00001 0.00001 2.48751 R4 2.03487 0.00001 -0.00002 0.00003 0.00001 2.03488 R5 2.85735 -0.00005 -0.00004 -0.00010 -0.00014 2.85721 R6 2.04856 -0.00001 -0.00007 0.00004 -0.00004 2.04852 R7 2.05553 0.00000 0.00004 -0.00002 0.00002 2.05555 R8 2.91609 -0.00001 0.00029 -0.00017 0.00013 2.91622 R9 2.05600 0.00000 -0.00003 0.00003 0.00000 2.05600 R10 2.05510 0.00001 -0.00006 0.00005 -0.00001 2.05509 R11 2.85941 0.00000 0.00000 -0.00004 -0.00003 2.85937 R12 2.03551 0.00001 -0.00003 0.00004 0.00001 2.03552 R13 2.48662 -0.00003 0.00004 -0.00006 -0.00002 2.48659 R14 2.02888 0.00001 -0.00003 0.00004 0.00002 2.02890 R15 2.02342 0.00002 -0.00005 0.00006 0.00001 2.02343 A1 2.02970 0.00000 0.00001 -0.00001 0.00000 2.02970 A2 2.12770 0.00000 -0.00003 0.00002 -0.00001 2.12769 A3 2.12578 0.00000 0.00002 -0.00001 0.00001 2.12580 A4 2.08759 0.00000 -0.00002 0.00002 0.00000 2.08759 A5 2.18263 0.00003 -0.00001 0.00013 0.00012 2.18275 A6 2.01252 -0.00003 0.00003 -0.00015 -0.00013 2.01239 A7 1.92692 0.00002 0.00008 -0.00005 0.00003 1.92695 A8 1.88753 0.00001 -0.00005 0.00004 -0.00001 1.88752 A9 1.97816 -0.00006 0.00001 -0.00009 -0.00008 1.97808 A10 1.86947 -0.00001 0.00003 0.00007 0.00010 1.86957 A11 1.92363 0.00001 -0.00004 -0.00011 -0.00016 1.92348 A12 1.87381 0.00004 -0.00003 0.00016 0.00013 1.87393 A13 1.90021 0.00001 -0.00013 -0.00001 -0.00014 1.90007 A14 1.89410 0.00003 -0.00018 0.00035 0.00017 1.89427 A15 2.03054 -0.00003 -0.00004 0.00002 -0.00002 2.03052 A16 1.85164 -0.00001 0.00009 -0.00018 -0.00009 1.85155 A17 1.89642 0.00000 0.00006 -0.00012 -0.00006 1.89636 A18 1.88286 0.00001 0.00023 -0.00008 0.00014 1.88300 A19 1.98947 0.00001 0.00020 -0.00012 0.00008 1.98955 A20 2.21895 -0.00001 -0.00015 0.00013 -0.00002 2.21893 A21 2.07466 -0.00001 -0.00004 -0.00002 -0.00006 2.07460 A22 2.11245 0.00000 0.00005 -0.00009 -0.00003 2.11242 A23 2.14073 0.00001 -0.00010 0.00010 0.00000 2.14073 A24 2.02986 0.00000 0.00004 0.00000 0.00004 2.02990 D1 3.13969 0.00000 -0.00008 -0.00010 -0.00017 3.13951 D2 0.03167 0.00000 -0.00011 0.00006 -0.00006 0.03161 D3 -0.00116 0.00000 -0.00003 -0.00023 -0.00026 -0.00142 D4 -3.10918 0.00000 -0.00006 -0.00008 -0.00014 -3.10932 D5 -0.26116 0.00000 0.00158 -0.00048 0.00110 -0.26006 D6 1.77899 0.00000 0.00164 -0.00041 0.00123 1.78022 D7 -2.42883 0.00002 0.00157 -0.00023 0.00134 -2.42750 D8 2.91272 0.00000 0.00155 -0.00034 0.00121 2.91393 D9 -1.33032 0.00000 0.00160 -0.00026 0.00134 -1.32897 D10 0.74505 0.00002 0.00153 -0.00008 0.00145 0.74650 D11 -0.92484 0.00000 0.00108 0.00023 0.00131 -0.92353 D12 -2.93291 -0.00001 0.00115 0.00026 0.00141 -2.93151 D13 1.22416 -0.00002 0.00102 0.00008 0.00110 1.22526 D14 -3.09430 0.00001 0.00100 0.00045 0.00145 -3.09285 D15 1.18081 0.00001 0.00106 0.00048 0.00154 1.18236 D16 -0.94530 0.00000 0.00093 0.00030 0.00123 -0.94406 D17 1.15840 0.00000 0.00100 0.00034 0.00134 1.15974 D18 -0.84967 0.00000 0.00107 0.00037 0.00143 -0.84823 D19 -2.97578 -0.00001 0.00094 0.00019 0.00113 -2.97465 D20 -3.13439 0.00000 -0.00147 -0.00202 -0.00349 -3.13788 D21 0.02264 0.00000 -0.00169 -0.00161 -0.00331 0.01934 D22 -0.98341 -0.00001 -0.00164 -0.00211 -0.00374 -0.98716 D23 2.17362 -0.00001 -0.00185 -0.00171 -0.00356 2.17006 D24 1.01676 -0.00002 -0.00139 -0.00242 -0.00381 1.01295 D25 -2.10939 -0.00002 -0.00161 -0.00202 -0.00363 -2.11302 D26 3.12456 -0.00001 0.00019 -0.00042 -0.00023 3.12433 D27 -0.03629 0.00000 0.00017 0.00000 0.00017 -0.03612 D28 -0.00093 -0.00001 -0.00005 0.00001 -0.00004 -0.00097 D29 3.12141 0.00000 -0.00006 0.00042 0.00036 3.12177 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006241 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-1.769524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443276 -0.674248 -3.671966 2 1 0 -2.716845 0.135801 -4.323658 3 1 0 -3.176570 -1.446712 -3.540073 4 6 0 -1.274386 -0.717062 -3.068144 5 1 0 -1.039645 -1.545417 -2.421422 6 6 0 -0.205013 0.347020 -3.169292 7 1 0 -0.413130 1.014487 -3.997722 8 1 0 -0.235025 0.944894 -2.261080 9 6 0 1.221005 -0.229398 -3.294450 10 1 0 1.388791 -0.932698 -2.481469 11 1 0 1.934421 0.577956 -3.146506 12 6 0 1.556675 -0.912399 -4.602253 13 1 0 2.559288 -1.303524 -4.647404 14 6 0 0.773117 -1.050550 -5.650304 15 1 0 1.119635 -1.542576 -6.539435 16 1 0 -0.238848 -0.700962 -5.665185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075045 0.000000 3 H 1.073227 1.824747 0.000000 4 C 1.316335 2.093890 2.091269 0.000000 5 H 2.071950 3.042695 2.414036 1.076813 0.000000 6 C 2.511074 2.772449 3.490716 1.511972 2.199372 7 H 2.660721 2.487052 3.728746 2.145726 3.070888 8 H 3.080356 3.326904 4.001036 2.119840 2.621979 9 C 3.710440 4.086478 4.569556 2.552647 2.757648 10 H 4.021047 4.625105 4.714591 2.735544 2.505260 11 H 4.583487 4.818242 5.511479 3.461164 3.725524 12 C 4.113606 4.409003 4.880299 3.225919 3.449292 13 H 5.135476 5.478507 5.843522 4.187488 4.238611 14 C 3.794814 3.917557 4.495559 3.312255 3.735864 15 H 4.655181 4.737636 5.240490 4.296821 4.649788 16 H 2.972060 2.939445 3.701683 2.795929 3.446212 6 7 8 9 10 6 C 0.000000 7 H 1.084031 0.000000 8 H 1.087751 1.747138 0.000000 9 C 1.543195 2.170769 2.137016 0.000000 10 H 2.156615 3.055728 2.492128 1.087990 0.000000 11 H 2.151983 2.534980 2.371734 1.087507 1.738409 12 C 2.596740 2.821077 3.484368 1.513114 2.127516 13 H 3.542664 3.824988 4.307913 2.185230 2.489749 14 C 3.010874 2.898722 4.060171 2.534747 3.230242 15 H 4.084499 3.917683 5.130978 3.502090 4.112358 16 H 2.707193 2.398661 3.781109 2.823814 3.583149 11 12 13 14 15 11 H 0.000000 12 C 2.117321 0.000000 13 H 2.486588 1.077150 0.000000 14 C 3.204631 1.315849 2.064028 0.000000 15 H 4.083196 2.083458 2.389462 1.073647 0.000000 16 H 3.564052 2.097243 3.037848 1.070750 1.821566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286718 0.705698 -0.021792 2 1 0 -2.365238 1.016940 1.004212 3 1 0 -2.961797 1.172611 -0.713223 4 6 0 -1.412039 -0.198330 -0.409615 5 1 0 -1.366583 -0.484101 -1.446820 6 6 0 -0.455821 -0.930155 0.504791 7 1 0 -0.399954 -0.435092 1.467555 8 1 0 -0.851694 -1.927986 0.680351 9 6 0 0.957342 -1.093839 -0.093227 10 1 0 0.872011 -1.546892 -1.078713 11 1 0 1.511142 -1.803037 0.517522 12 6 0 1.787003 0.166137 -0.210009 13 1 0 2.764218 0.009257 -0.635087 14 6 0 1.443075 1.380939 0.160702 15 1 0 2.119224 2.206972 0.045765 16 1 0 0.481619 1.608624 0.573336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7009524 2.3979034 1.8684487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9185326860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160174 A.U. after 8 cycles Convg = 0.8652D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013123 -0.000012025 0.000004136 2 1 -0.000001680 0.000001334 -0.000000822 3 1 0.000000430 0.000001652 0.000001927 4 6 -0.000009296 0.000014299 -0.000023536 5 1 0.000004821 -0.000002532 0.000008116 6 6 0.000031215 -0.000006525 0.000013427 7 1 -0.000006447 0.000008909 0.000001172 8 1 -0.000003116 0.000000849 -0.000006668 9 6 -0.000051911 0.000002096 0.000010091 10 1 0.000012254 -0.000005971 0.000007552 11 1 0.000013978 -0.000007493 -0.000000201 12 6 -0.000012973 0.000017417 -0.000019320 13 1 0.000002984 -0.000004176 0.000005613 14 6 0.000016109 0.000008947 0.000005253 15 1 -0.000003061 -0.000007234 -0.000001545 16 1 -0.000006431 -0.000009548 -0.000005196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051911 RMS 0.000012458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028255 RMS 0.000008715 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -2.01D-07 DEPred=-1.77D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.02D-02 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00224 0.00647 0.01797 0.01900 Eigenvalues --- 0.03184 0.03225 0.03287 0.03715 0.04505 Eigenvalues --- 0.05010 0.05419 0.05699 0.09624 0.10235 Eigenvalues --- 0.13434 0.14430 0.15847 0.15995 0.16004 Eigenvalues --- 0.16044 0.16100 0.16431 0.21099 0.22335 Eigenvalues --- 0.23743 0.27514 0.27825 0.31644 0.33894 Eigenvalues --- 0.35192 0.35395 0.35534 0.36001 0.36457 Eigenvalues --- 0.36605 0.36713 0.36807 0.36881 0.38308 Eigenvalues --- 0.62957 0.63981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.19670576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13569 -0.05510 -0.16128 0.06596 0.01474 Iteration 1 RMS(Cart)= 0.00061487 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03154 0.00000 0.00001 0.00000 0.00000 2.03155 R2 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R3 2.48751 -0.00001 -0.00001 -0.00001 -0.00002 2.48749 R4 2.03488 0.00001 0.00001 0.00002 0.00002 2.03491 R5 2.85721 -0.00001 -0.00006 0.00002 -0.00005 2.85717 R6 2.04852 0.00001 -0.00001 0.00002 0.00001 2.04853 R7 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05554 R8 2.91622 -0.00002 0.00002 -0.00007 -0.00005 2.91616 R9 2.05600 0.00001 0.00000 0.00003 0.00004 2.05604 R10 2.05509 0.00000 0.00001 0.00000 0.00001 2.05510 R11 2.85937 0.00001 -0.00003 0.00006 0.00003 2.85940 R12 2.03552 0.00000 0.00000 0.00001 0.00001 2.03553 R13 2.48659 0.00000 -0.00001 0.00000 -0.00001 2.48659 R14 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R15 2.02343 0.00000 0.00001 -0.00001 0.00000 2.02343 A1 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A2 2.12769 0.00000 0.00000 0.00001 0.00001 2.12769 A3 2.12580 0.00000 0.00001 -0.00001 -0.00001 2.12579 A4 2.08759 0.00000 0.00000 -0.00001 -0.00002 2.08758 A5 2.18275 0.00002 0.00008 0.00004 0.00011 2.18286 A6 2.01239 -0.00001 -0.00007 -0.00002 -0.00009 2.01230 A7 1.92695 0.00001 0.00002 0.00002 0.00004 1.92699 A8 1.88752 0.00001 0.00007 -0.00007 0.00000 1.88751 A9 1.97808 -0.00003 -0.00010 -0.00002 -0.00011 1.97797 A10 1.86957 -0.00001 0.00001 -0.00003 -0.00002 1.86955 A11 1.92348 0.00001 0.00001 0.00003 0.00004 1.92352 A12 1.87393 0.00001 -0.00001 0.00007 0.00006 1.87399 A13 1.90007 0.00001 0.00000 0.00006 0.00006 1.90013 A14 1.89427 0.00001 0.00008 -0.00003 0.00006 1.89433 A15 2.03052 0.00000 0.00000 0.00007 0.00007 2.03058 A16 1.85155 -0.00001 -0.00004 -0.00005 -0.00009 1.85145 A17 1.89636 0.00000 -0.00001 -0.00001 -0.00002 1.89634 A18 1.88300 -0.00001 -0.00003 -0.00006 -0.00009 1.88291 A19 1.98955 -0.00002 -0.00001 -0.00009 -0.00010 1.98945 A20 2.21893 0.00003 0.00003 0.00012 0.00014 2.21908 A21 2.07460 -0.00001 -0.00002 -0.00003 -0.00004 2.07456 A22 2.11242 0.00000 -0.00002 0.00000 -0.00002 2.11240 A23 2.14073 0.00001 0.00003 0.00002 0.00006 2.14078 A24 2.02990 -0.00001 -0.00001 -0.00002 -0.00004 2.02986 D1 3.13951 0.00000 -0.00012 0.00007 -0.00005 3.13947 D2 0.03161 0.00000 -0.00009 0.00001 -0.00007 0.03154 D3 -0.00142 0.00000 -0.00013 0.00015 0.00002 -0.00140 D4 -3.10932 0.00000 -0.00010 0.00009 0.00000 -3.10932 D5 -0.26006 0.00000 0.00098 0.00006 0.00104 -0.25903 D6 1.78022 0.00000 0.00104 -0.00001 0.00103 1.78125 D7 -2.42750 0.00000 0.00101 0.00002 0.00103 -2.42646 D8 2.91393 0.00000 0.00100 0.00001 0.00101 2.91494 D9 -1.32897 0.00000 0.00107 -0.00006 0.00101 -1.32797 D10 0.74650 0.00000 0.00104 -0.00003 0.00101 0.74751 D11 -0.92353 0.00000 0.00028 0.00014 0.00042 -0.92311 D12 -2.93151 0.00000 0.00029 0.00018 0.00047 -2.93104 D13 1.22526 0.00000 0.00027 0.00022 0.00049 1.22575 D14 -3.09285 0.00000 0.00031 0.00011 0.00042 -3.09243 D15 1.18236 0.00000 0.00032 0.00015 0.00047 1.18282 D16 -0.94406 0.00000 0.00030 0.00019 0.00049 -0.94357 D17 1.15974 0.00000 0.00030 0.00009 0.00039 1.16013 D18 -0.84823 0.00000 0.00031 0.00012 0.00043 -0.84780 D19 -2.97465 0.00000 0.00029 0.00017 0.00046 -2.97419 D20 -3.13788 0.00000 -0.00032 -0.00037 -0.00069 -3.13857 D21 0.01934 -0.00001 -0.00040 -0.00054 -0.00094 0.01840 D22 -0.98716 0.00001 -0.00033 -0.00025 -0.00058 -0.98774 D23 2.17006 0.00000 -0.00041 -0.00041 -0.00083 2.16923 D24 1.01295 -0.00001 -0.00040 -0.00034 -0.00074 1.01221 D25 -2.11302 -0.00001 -0.00049 -0.00050 -0.00099 -2.11401 D26 3.12433 0.00001 0.00017 0.00008 0.00025 3.12457 D27 -0.03612 0.00000 -0.00008 0.00009 0.00001 -0.03611 D28 -0.00097 0.00000 0.00008 -0.00009 -0.00001 -0.00098 D29 3.12177 -0.00001 -0.00017 -0.00008 -0.00025 3.12152 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-2.653371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442972 -0.674426 -3.672297 2 1 0 -2.716236 0.135151 -4.324707 3 1 0 -3.176311 -1.446814 -3.540220 4 6 0 -1.274423 -0.716751 -3.067805 5 1 0 -1.040020 -1.544637 -2.420338 6 6 0 -0.204941 0.347174 -3.169068 7 1 0 -0.413041 1.014708 -3.997458 8 1 0 -0.234765 0.945034 -2.260848 9 6 0 1.220894 -0.229583 -3.294403 10 1 0 1.388520 -0.933273 -2.481701 11 1 0 1.934581 0.577468 -3.146080 12 6 0 1.556542 -0.912102 -4.602479 13 1 0 2.559303 -1.302846 -4.647838 14 6 0 0.772881 -1.050535 -5.650410 15 1 0 1.119482 -1.542395 -6.539608 16 1 0 -0.239301 -0.701565 -5.665104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075048 0.000000 3 H 1.073225 1.824747 0.000000 4 C 1.316324 2.093887 2.091254 0.000000 5 H 2.071942 3.042698 2.414009 1.076826 0.000000 6 C 2.511114 2.772554 3.490728 1.511947 2.199296 7 H 2.660738 2.487051 3.728783 2.145737 3.070938 8 H 3.080750 3.327630 4.001302 2.119810 2.621514 9 C 3.710068 4.086019 4.569189 2.552506 2.757733 10 H 4.020554 4.624632 4.714007 2.735264 2.505063 11 H 4.583352 4.818185 5.511287 3.461046 3.725357 12 C 4.113131 4.408008 4.879980 3.226105 3.450214 13 H 5.135109 5.477550 5.843356 4.187776 4.239734 14 C 3.794219 3.916283 4.495115 3.312509 3.736859 15 H 4.654666 4.736315 5.240162 4.297195 4.651004 16 H 2.971225 2.938020 3.700886 2.796010 3.446800 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 H 1.087745 1.747127 0.000000 9 C 1.543167 2.170781 2.137032 0.000000 10 H 2.156650 3.055777 2.492362 1.088009 0.000000 11 H 2.152004 2.535223 2.371667 1.087511 1.738367 12 C 2.596780 2.820976 3.484390 1.513127 2.127529 13 H 3.542650 3.824772 4.307842 2.185181 2.489873 14 C 3.011110 2.898947 4.060392 2.534847 3.230090 15 H 4.084740 3.917899 5.131186 3.502159 4.112179 16 H 2.707624 2.399338 3.781569 2.824033 3.582952 11 12 13 14 15 11 H 0.000000 12 C 2.117270 0.000000 13 H 2.486189 1.077157 0.000000 14 C 3.204936 1.315846 2.064005 0.000000 15 H 4.083410 2.083449 2.389406 1.073653 0.000000 16 H 3.564712 2.097273 3.037853 1.070751 1.821550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286225 0.706158 -0.021822 2 1 0 -2.364077 1.018204 1.003992 3 1 0 -2.961419 1.172888 -0.713261 4 6 0 -1.412246 -0.198636 -0.409401 5 1 0 -1.367496 -0.485220 -1.446426 6 6 0 -0.455883 -0.930328 0.504918 7 1 0 -0.399913 -0.435235 1.467668 8 1 0 -0.851664 -1.928171 0.680577 9 6 0 0.957145 -1.093852 -0.093392 10 1 0 0.871689 -1.546552 -1.079052 11 1 0 1.511056 -1.803327 0.516943 12 6 0 1.786957 0.166073 -0.209811 13 1 0 2.764316 0.009025 -0.634515 14 6 0 1.443044 1.381000 0.160497 15 1 0 2.119351 2.206916 0.045598 16 1 0 0.481409 1.608990 0.572548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998638 2.3983205 1.8685243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9194719306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160201 A.U. after 8 cycles Convg = 0.3813D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000249 -0.000001210 0.000002448 2 1 -0.000000621 -0.000000024 -0.000000077 3 1 0.000000251 -0.000000336 -0.000000463 4 6 -0.000006565 -0.000000184 -0.000006882 5 1 0.000000992 0.000000341 0.000001714 6 6 0.000016145 -0.000005804 0.000001492 7 1 -0.000001841 0.000001317 -0.000000463 8 1 -0.000000705 0.000000446 -0.000001247 9 6 -0.000014127 0.000010330 0.000005621 10 1 0.000003247 -0.000002261 -0.000002565 11 1 0.000005602 -0.000001636 -0.000001521 12 6 -0.000007072 -0.000004097 -0.000003288 13 1 0.000002045 0.000002154 0.000001579 14 6 0.000003573 -0.000001017 0.000005498 15 1 0.000000152 0.000000813 -0.000000155 16 1 -0.000001325 0.000001168 -0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016145 RMS 0.000004433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009625 RMS 0.000002247 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-2.65D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.50D-03 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00225 0.00643 0.01798 0.01949 Eigenvalues --- 0.03194 0.03227 0.03297 0.03718 0.04748 Eigenvalues --- 0.05033 0.05426 0.05708 0.09320 0.09933 Eigenvalues --- 0.13482 0.14528 0.15850 0.15996 0.16005 Eigenvalues --- 0.16055 0.16113 0.16236 0.20667 0.21926 Eigenvalues --- 0.23615 0.26434 0.27646 0.32034 0.33944 Eigenvalues --- 0.35214 0.35308 0.35573 0.35985 0.36364 Eigenvalues --- 0.36605 0.36702 0.36806 0.36847 0.38543 Eigenvalues --- 0.62798 0.64217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.37636609D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96953 0.07027 -0.05896 0.00831 0.01085 Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R2 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R3 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85717 0.00000 -0.00001 0.00003 0.00001 2.85718 R6 2.04853 0.00000 0.00000 0.00000 0.00000 2.04854 R7 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R8 2.91616 -0.00001 -0.00001 -0.00003 -0.00004 2.91612 R9 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R10 2.05510 0.00000 0.00001 0.00000 0.00001 2.05511 R11 2.85940 0.00000 0.00000 0.00000 0.00000 2.85939 R12 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R13 2.48659 0.00000 0.00000 0.00000 -0.00001 2.48658 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 A1 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A2 2.12769 0.00000 0.00000 0.00000 0.00000 2.12770 A3 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A4 2.08758 0.00000 0.00000 -0.00001 0.00000 2.08757 A5 2.18286 0.00001 0.00001 0.00002 0.00003 2.18289 A6 2.01230 0.00000 -0.00001 -0.00001 -0.00002 2.01228 A7 1.92699 0.00000 0.00000 -0.00001 -0.00001 1.92697 A8 1.88751 0.00000 0.00001 -0.00001 0.00000 1.88752 A9 1.97797 0.00000 -0.00002 0.00002 0.00000 1.97797 A10 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86954 A11 1.92352 0.00000 0.00000 0.00001 0.00001 1.92353 A12 1.87399 0.00000 0.00001 0.00000 0.00001 1.87401 A13 1.90013 0.00000 0.00000 0.00003 0.00003 1.90016 A14 1.89433 0.00001 0.00002 0.00003 0.00005 1.89438 A15 2.03058 0.00000 0.00000 -0.00001 -0.00001 2.03057 A16 1.85145 0.00000 -0.00001 0.00000 -0.00001 1.85145 A17 1.89634 0.00000 -0.00001 -0.00003 -0.00004 1.89631 A18 1.88291 0.00000 0.00000 -0.00003 -0.00003 1.88288 A19 1.98945 0.00000 -0.00001 -0.00002 -0.00002 1.98943 A20 2.21908 0.00000 0.00001 0.00001 0.00002 2.21909 A21 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A22 2.11240 0.00000 0.00000 0.00000 -0.00001 2.11239 A23 2.14078 0.00000 0.00001 0.00001 0.00001 2.14080 A24 2.02986 0.00000 0.00000 0.00000 -0.00001 2.02985 D1 3.13947 0.00000 -0.00001 -0.00001 -0.00002 3.13945 D2 0.03154 0.00000 0.00000 0.00001 0.00001 0.03155 D3 -0.00140 0.00000 -0.00002 -0.00001 -0.00003 -0.00143 D4 -3.10932 0.00000 -0.00001 0.00001 0.00000 -3.10932 D5 -0.25903 0.00000 0.00009 -0.00010 -0.00001 -0.25904 D6 1.78125 0.00000 0.00009 -0.00013 -0.00003 1.78122 D7 -2.42646 0.00000 0.00010 -0.00012 -0.00001 -2.42648 D8 2.91494 0.00000 0.00010 -0.00008 0.00002 2.91496 D9 -1.32797 0.00000 0.00010 -0.00010 -0.00001 -1.32797 D10 0.74751 0.00000 0.00011 -0.00010 0.00001 0.74752 D11 -0.92311 0.00000 -0.00005 0.00001 -0.00004 -0.92315 D12 -2.93104 0.00000 -0.00005 -0.00002 -0.00007 -2.93111 D13 1.22575 0.00000 -0.00006 -0.00001 -0.00007 1.22568 D14 -3.09243 0.00000 -0.00004 0.00001 -0.00003 -3.09246 D15 1.18282 0.00000 -0.00003 -0.00003 -0.00006 1.18276 D16 -0.94357 0.00000 -0.00005 -0.00001 -0.00006 -0.94363 D17 1.16013 0.00000 -0.00004 0.00002 -0.00002 1.16011 D18 -0.84780 0.00000 -0.00004 -0.00002 -0.00006 -0.84786 D19 -2.97419 0.00000 -0.00005 0.00000 -0.00006 -2.97425 D20 -3.13857 0.00000 0.00006 -0.00009 -0.00003 -3.13859 D21 0.01840 0.00000 0.00010 -0.00008 0.00002 0.01842 D22 -0.98774 0.00000 0.00005 -0.00008 -0.00002 -0.98776 D23 2.16923 0.00000 0.00009 -0.00007 0.00002 2.16925 D24 1.01221 0.00000 0.00003 -0.00010 -0.00007 1.01215 D25 -2.11401 0.00000 0.00007 -0.00009 -0.00002 -2.11403 D26 3.12457 0.00000 -0.00004 0.00000 -0.00004 3.12454 D27 -0.03611 0.00000 -0.00003 0.00002 -0.00001 -0.03611 D28 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D29 3.12152 0.00000 0.00001 0.00003 0.00004 3.12157 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.246403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5119 -DE/DX = 0.0 ! ! R6 R(6,7) 1.084 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.088 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2933 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9079 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7988 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6094 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0689 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2961 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.4082 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.1465 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.3291 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.1174 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2096 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.3719 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.8695 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.5372 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.3438 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0805 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6525 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8828 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9872 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1437 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8635 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.0314 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.6579 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3023 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8781 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8072 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0802 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.1512 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -14.8411 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 102.0581 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -139.0261 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 167.0139 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -76.0869 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 42.8289 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -52.8903 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -167.9362 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2304 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.1834 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.7708 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.0626 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.4705 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -48.5754 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.4088 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8266 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 1.0542 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.5931 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.2877 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.9955 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -121.1236 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.0249 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.0688 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442972 -0.674426 -3.672297 2 1 0 -2.716236 0.135151 -4.324707 3 1 0 -3.176311 -1.446814 -3.540220 4 6 0 -1.274423 -0.716751 -3.067805 5 1 0 -1.040020 -1.544637 -2.420338 6 6 0 -0.204941 0.347174 -3.169068 7 1 0 -0.413041 1.014708 -3.997458 8 1 0 -0.234765 0.945034 -2.260848 9 6 0 1.220894 -0.229583 -3.294403 10 1 0 1.388520 -0.933273 -2.481701 11 1 0 1.934581 0.577468 -3.146080 12 6 0 1.556542 -0.912102 -4.602479 13 1 0 2.559303 -1.302846 -4.647838 14 6 0 0.772881 -1.050535 -5.650410 15 1 0 1.119482 -1.542395 -6.539608 16 1 0 -0.239301 -0.701565 -5.665104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075048 0.000000 3 H 1.073225 1.824747 0.000000 4 C 1.316324 2.093887 2.091254 0.000000 5 H 2.071942 3.042698 2.414009 1.076826 0.000000 6 C 2.511114 2.772554 3.490728 1.511947 2.199296 7 H 2.660738 2.487051 3.728783 2.145737 3.070938 8 H 3.080750 3.327630 4.001302 2.119810 2.621514 9 C 3.710068 4.086019 4.569189 2.552506 2.757733 10 H 4.020554 4.624632 4.714007 2.735264 2.505063 11 H 4.583352 4.818185 5.511287 3.461046 3.725357 12 C 4.113131 4.408008 4.879980 3.226105 3.450214 13 H 5.135109 5.477550 5.843356 4.187776 4.239734 14 C 3.794219 3.916283 4.495115 3.312509 3.736859 15 H 4.654666 4.736315 5.240162 4.297195 4.651004 16 H 2.971225 2.938020 3.700886 2.796010 3.446800 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 H 1.087745 1.747127 0.000000 9 C 1.543167 2.170781 2.137032 0.000000 10 H 2.156650 3.055777 2.492362 1.088009 0.000000 11 H 2.152004 2.535223 2.371667 1.087511 1.738367 12 C 2.596780 2.820976 3.484390 1.513127 2.127529 13 H 3.542650 3.824772 4.307842 2.185181 2.489873 14 C 3.011110 2.898947 4.060392 2.534847 3.230090 15 H 4.084740 3.917899 5.131186 3.502159 4.112179 16 H 2.707624 2.399338 3.781569 2.824033 3.582952 11 12 13 14 15 11 H 0.000000 12 C 2.117270 0.000000 13 H 2.486189 1.077157 0.000000 14 C 3.204936 1.315846 2.064005 0.000000 15 H 4.083410 2.083449 2.389406 1.073653 0.000000 16 H 3.564712 2.097273 3.037853 1.070751 1.821550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286225 0.706158 -0.021822 2 1 0 -2.364077 1.018204 1.003992 3 1 0 -2.961419 1.172888 -0.713261 4 6 0 -1.412246 -0.198636 -0.409401 5 1 0 -1.367496 -0.485220 -1.446426 6 6 0 -0.455883 -0.930328 0.504918 7 1 0 -0.399913 -0.435235 1.467668 8 1 0 -0.851664 -1.928171 0.680577 9 6 0 0.957145 -1.093852 -0.093392 10 1 0 0.871689 -1.546552 -1.079052 11 1 0 1.511056 -1.803327 0.516943 12 6 0 1.786957 0.166073 -0.209811 13 1 0 2.764316 0.009025 -0.634515 14 6 0 1.443044 1.381000 0.160497 15 1 0 2.119351 2.206916 0.045598 16 1 0 0.481409 1.608990 0.572548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998638 2.3983205 1.8685243 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50953 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09457 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48265 1.57862 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73035 1.77555 2.02163 2.05144 2.26908 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197732 0.400341 0.396762 0.546556 -0.039813 -0.079102 2 H 0.400341 0.472050 -0.021718 -0.055824 0.002297 -0.001588 3 H 0.396762 -0.021718 0.465351 -0.050906 -0.002192 0.002574 4 C 0.546556 -0.055824 -0.050906 5.271402 0.398272 0.264604 5 H -0.039813 0.002297 -0.002192 0.398272 0.456235 -0.040460 6 C -0.079102 -0.001588 0.002574 0.264604 -0.040460 5.445800 7 H 0.001949 0.002022 0.000043 -0.049045 0.002112 0.390945 8 H -0.000594 0.000127 -0.000071 -0.050418 0.000518 0.388918 9 C 0.001827 0.000025 -0.000067 -0.084691 -0.000977 0.254148 10 H 0.000102 0.000003 0.000000 -0.002434 0.002456 -0.043155 11 H -0.000045 0.000000 0.000000 0.003671 -0.000016 -0.040389 12 C 0.000093 -0.000004 0.000000 0.004362 0.000289 -0.071121 13 H 0.000000 0.000000 0.000000 -0.000058 -0.000009 0.002197 14 C -0.001602 -0.000025 0.000009 -0.003295 -0.000007 -0.002010 15 H 0.000015 0.000000 0.000000 0.000031 0.000000 -0.000002 16 H 0.002510 0.000276 0.000011 0.001550 0.000087 -0.001658 7 8 9 10 11 12 1 C 0.001949 -0.000594 0.001827 0.000102 -0.000045 0.000093 2 H 0.002022 0.000127 0.000025 0.000003 0.000000 -0.000004 3 H 0.000043 -0.000071 -0.000067 0.000000 0.000000 0.000000 4 C -0.049045 -0.050418 -0.084691 -0.002434 0.003671 0.004362 5 H 0.002112 0.000518 -0.000977 0.002456 -0.000016 0.000289 6 C 0.390945 0.388918 0.254148 -0.043155 -0.040389 -0.071121 7 H 0.491468 -0.023216 -0.039263 0.003138 -0.001614 -0.001168 8 H -0.023216 0.501119 -0.046788 -0.000898 -0.002449 0.003429 9 C -0.039263 -0.046788 5.439342 0.382863 0.388650 0.263891 10 H 0.003138 -0.000898 0.382863 0.519204 -0.029126 -0.049247 11 H -0.001614 -0.002449 0.388650 -0.029126 0.507680 -0.050226 12 C -0.001168 0.003429 0.263891 -0.049247 -0.050226 5.253991 13 H 0.000004 -0.000030 -0.042545 -0.000601 -0.000553 0.404301 14 C 0.001616 -0.000061 -0.069262 0.001095 0.000786 0.547555 15 H -0.000025 0.000000 0.002569 -0.000053 -0.000055 -0.052783 16 H 0.000411 0.000124 -0.003630 0.000062 0.000054 -0.048626 13 14 15 16 1 C 0.000000 -0.001602 0.000015 0.002510 2 H 0.000000 -0.000025 0.000000 0.000276 3 H 0.000000 0.000009 0.000000 0.000011 4 C -0.000058 -0.003295 0.000031 0.001550 5 H -0.000009 -0.000007 0.000000 0.000087 6 C 0.002197 -0.002010 -0.000002 -0.001658 7 H 0.000004 0.001616 -0.000025 0.000411 8 H -0.000030 -0.000061 0.000000 0.000124 9 C -0.042545 -0.069262 0.002569 -0.003630 10 H -0.000601 0.001095 -0.000053 0.000062 11 H -0.000553 0.000786 -0.000055 0.000054 12 C 0.404301 0.547555 -0.052783 -0.048626 13 H 0.466371 -0.045007 -0.002798 0.002184 14 C -0.045007 5.207965 0.396975 0.394868 15 H -0.002798 0.396975 0.469744 -0.021075 16 H 0.002184 0.394868 -0.021075 0.450780 Mulliken atomic charges: 1 1 C -0.426730 2 H 0.202019 3 H 0.210202 4 C -0.193776 5 H 0.221209 6 C -0.469702 7 H 0.220624 8 H 0.230288 9 C -0.446093 10 H 0.216590 11 H 0.223631 12 C -0.204738 13 H 0.216546 14 C -0.429600 15 H 0.207460 16 H 0.222072 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014510 4 C 0.027432 6 C -0.018791 9 C -0.005872 12 C 0.011808 14 C -0.000069 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0986 YY= -37.8971 ZZ= -38.9861 XY= -1.4897 XZ= -0.7026 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4380 YY= 0.7635 ZZ= -0.3255 XY= -1.4897 XZ= -0.7026 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2946 YYY= 0.1511 ZZZ= -0.6330 XYY= 1.6969 XXY= 5.1658 XXZ= -4.5775 XZZ= -4.3004 YZZ= -1.6717 YYZ= 1.5569 XYZ= -0.5761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4690 YYYY= -260.9166 ZZZZ= -88.6439 XXXY= -16.2459 XXXZ= -5.1102 YYYX= 5.9772 YYYZ= 0.4068 ZZZX= -0.1247 ZZZY= 3.3085 XXYY= -137.9806 XXZZ= -116.5533 YYZZ= -60.3664 XXYZ= -2.5639 YYXZ= 0.1674 ZZXY= -5.1089 N-N= 2.209194719306D+02 E-N=-9.800680102429D+02 KE= 2.312718572769D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.4429721014,-0.6 74426292,-3.6722972397|H,-2.7162359404,0.1351510281,-4.3247070965|H,-3 .1763106699,-1.4468137742,-3.5402195389|C,-1.2744232154,-0.716750674,- 3.067804949|H,-1.0400202578,-1.5446367659,-2.4203378635|C,-0.204940907 1,0.3471744175,-3.1690682244|H,-0.4130408582,1.0147084823,-3.997458107 2|H,-0.2347653373,0.9450340948,-2.2608480558|C,1.2208941632,-0.2295828 151,-3.2944028654|H,1.3885201004,-0.9332731956,-2.4817005983|H,1.93458 14705,0.5774679871,-3.1460795596|C,1.5565423249,-0.9121021301,-4.60247 85368|H,2.5593029682,-1.3028456059,-4.6478379456|C,0.7728807798,-1.050 5348493,-5.6504104456|H,1.1194819897,-1.5423952463,-6.5396075414|H,-0. 2393011291,-0.7015649615,-5.6651037524||Version=EM64W-G09RevC.01|State =1-A|HF=-231.6891602|RMSD=3.813e-009|RMSF=4.433e-006|Dipole=0.1204339, 0.0700653,0.1583184|Quadrupole=0.6488653,-0.6372134,-0.0116519,-0.1305 118,1.3320006,-0.2226721|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:36:30 2012.