Entering Link 1 = C:\G09W\l1.exe PID= 5600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=400MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ anti_3_ja2209.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.94595 1.9986 -0.00228 H -2.41278 2.9263 -0.00408 H -4.01595 1.9986 -0.00228 C -2.27067 0.82363 0. H -2.80384 -0.10408 0.0018 C -0.73067 0.82363 0. H -0.37401 0.31753 -0.87267 H -0.374 0.32092 0.87463 C -0.21734 2.27555 -0.00282 H -0.57387 2.7816 0.86994 H -0.57414 2.7783 -0.87736 C 1.32266 2.27555 -0.00305 H 1.85582 3.20325 -0.00488 C 2.0049 1.10461 -0.00094 H 1.47726 0.17375 0.00089 H 3.07489 1.11096 -0.00112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -2.945946 1.998601 -0.002278 2 1 0 -2.412782 2.926304 -0.004077 3 1 0 -4.015946 1.998601 -0.002278 4 6 0 -2.270672 0.823626 0.000000 5 1 0 -2.803835 -0.104077 0.001799 6 6 0 -0.730672 0.823626 0.000000 7 1 0 -0.374005 0.317530 -0.872672 8 1 0 -0.374005 0.320918 0.874628 9 6 0 -0.217339 2.275549 -0.002815 10 1 0 -0.573874 2.781598 0.869938 11 1 0 -0.574138 2.778304 -0.877362 12 6 0 1.322661 2.275549 -0.003049 13 1 0 1.855825 3.203252 -0.004878 14 6 0 2.004905 1.104606 -0.000944 15 1 0 1.477262 0.173752 0.000891 16 1 0 3.074886 1.110963 -0.001118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 2.742626 2.289859 3.808690 2.514809 3.514628 10 H 2.645859 2.041183 3.636167 2.733051 3.748802 11 H 2.645597 2.040868 3.635898 2.732903 3.748679 12 C 4.277582 3.791704 5.345786 3.875581 4.763467 13 H 4.950575 4.277582 5.994071 4.763467 5.714097 14 C 5.030919 4.778551 6.086860 4.284799 4.958317 15 H 4.784857 4.765398 5.788387 3.803859 4.290103 16 H 6.085911 5.780136 7.146173 5.353274 6.002974 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 3.514628 3.748680 3.748802 2.271265 2.616587 14 C 2.749969 2.653038 2.653300 2.511867 3.197004 15 H 2.301588 2.052066 2.052380 2.699859 3.429761 16 H 3.816390 3.644721 3.644989 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.429761 2.107479 3.053066 1.070000 0.000000 16 H 4.106483 2.103938 2.421527 1.070000 1.852234 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 2.460598 -0.513279 -0.000764 2 1 0 1.903167 -1.426606 -0.002563 3 1 0 3.530226 -0.541482 -0.000764 4 6 0 1.816529 0.679087 0.001514 5 1 0 2.373960 1.592415 0.003313 6 6 0 0.277064 0.719680 0.001514 7 1 0 -0.066138 1.235001 -0.871158 8 1 0 -0.066228 1.231614 0.876142 9 6 0 -0.274361 -0.718209 -0.001301 10 1 0 0.068711 -1.233479 0.871452 11 1 0 0.069062 -1.230194 -0.875848 12 6 0 -1.813826 -0.677616 -0.001534 13 1 0 -2.371257 -1.590943 -0.003364 14 6 0 -2.464968 0.510903 0.000570 15 1 0 -1.912973 1.427526 0.002405 16 1 0 -3.534745 0.532751 0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3732490 1.8483664 1.5993775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7917210768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.672450492 A.U. after 11 cycles Convg = 0.7163D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17822 -11.17814 -11.16631 -11.16606 -11.15822 Alpha occ. eigenvalues -- -11.15817 -1.10286 -1.03835 -0.95589 -0.88776 Alpha occ. eigenvalues -- -0.77138 -0.72355 -0.66904 -0.63700 -0.62010 Alpha occ. eigenvalues -- -0.57234 -0.56735 -0.51916 -0.49223 -0.48476 Alpha occ. eigenvalues -- -0.46252 -0.36400 -0.34635 Alpha virt. eigenvalues -- 0.17964 0.19193 0.29024 0.29234 0.31546 Alpha virt. eigenvalues -- 0.32127 0.34270 0.35008 0.36967 0.38429 Alpha virt. eigenvalues -- 0.38807 0.39748 0.40573 0.51672 0.52617 Alpha virt. eigenvalues -- 0.57518 0.60633 0.90240 0.92931 0.93888 Alpha virt. eigenvalues -- 0.96596 0.98861 1.00346 1.06893 1.07470 Alpha virt. eigenvalues -- 1.08364 1.09219 1.10550 1.11871 1.12840 Alpha virt. eigenvalues -- 1.20473 1.24370 1.28028 1.32292 1.34533 Alpha virt. eigenvalues -- 1.37729 1.39377 1.40792 1.43615 1.46458 Alpha virt. eigenvalues -- 1.47142 1.52994 1.59918 1.63391 1.71877 Alpha virt. eigenvalues -- 1.75787 1.78456 2.01884 2.02039 2.20043 Alpha virt. eigenvalues -- 2.74562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244861 0.403060 0.394091 0.538864 -0.039628 -0.080754 2 H 0.403060 0.459519 -0.019221 -0.052344 0.001792 -0.003146 3 H 0.394091 -0.019221 0.460981 -0.049359 -0.001517 0.002733 4 C 0.538864 -0.052344 -0.049359 5.246513 0.401936 0.283375 5 H -0.039628 0.001792 -0.001517 0.401936 0.445934 -0.032487 6 C -0.080754 -0.003146 0.002733 0.283375 -0.032487 5.455423 7 H 0.001153 0.000090 -0.000051 -0.043809 -0.000464 0.383978 8 H 0.001153 0.000090 -0.000051 -0.043808 -0.000464 0.383976 9 C -0.021783 -0.002973 0.000242 -0.075091 0.002081 0.259072 10 H -0.001708 -0.001101 0.000008 0.000522 -0.000013 -0.043938 11 H -0.001711 -0.001102 0.000008 0.000521 -0.000013 -0.043940 12 C 0.000438 0.000346 -0.000002 0.003799 -0.000034 -0.075248 13 H 0.000004 0.000005 0.000000 -0.000034 0.000000 0.002089 14 C -0.000045 -0.000012 0.000000 0.000417 0.000004 -0.021139 15 H -0.000011 0.000000 0.000000 0.000325 0.000005 -0.002761 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000234 7 8 9 10 11 12 1 C 0.001153 0.001153 -0.021783 -0.001708 -0.001711 0.000438 2 H 0.000090 0.000090 -0.002973 -0.001101 -0.001102 0.000346 3 H -0.000051 -0.000051 0.000242 0.000008 0.000008 -0.000002 4 C -0.043809 -0.043808 -0.075091 0.000522 0.000521 0.003799 5 H -0.000464 -0.000464 0.002081 -0.000013 -0.000013 -0.000034 6 C 0.383978 0.383976 0.259072 -0.043938 -0.043940 -0.075248 7 H 0.499375 -0.028373 -0.043943 0.003402 -0.003110 0.000490 8 H -0.028373 0.499371 -0.043941 -0.003111 0.003402 0.000491 9 C -0.043943 -0.043941 5.456122 0.384038 0.384040 0.283445 10 H 0.003402 -0.003111 0.384038 0.499294 -0.028437 -0.043749 11 H -0.003110 0.003402 0.384040 -0.028437 0.499298 -0.043750 12 C 0.000490 0.000491 0.283445 -0.043749 -0.043750 5.245551 13 H -0.000013 -0.000013 -0.032524 -0.000468 -0.000468 0.401989 14 C -0.001574 -0.001572 -0.079701 0.001139 0.001139 0.538927 15 H -0.001018 -0.001018 -0.003040 0.000086 0.000086 -0.052318 16 H 0.000007 0.000007 0.002697 -0.000051 -0.000051 -0.049390 13 14 15 16 1 C 0.000004 -0.000045 -0.000011 0.000000 2 H 0.000005 -0.000012 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000034 0.000417 0.000325 -0.000002 5 H 0.000000 0.000004 0.000005 0.000000 6 C 0.002089 -0.021139 -0.002761 0.000234 7 H -0.000013 -0.001574 -0.001018 0.000007 8 H -0.000013 -0.001572 -0.001018 0.000007 9 C -0.032524 -0.079701 -0.003040 0.002697 10 H -0.000468 0.001139 0.000086 -0.000051 11 H -0.000468 0.001139 0.000086 -0.000051 12 C 0.401989 0.538927 -0.052318 -0.049390 13 H 0.446926 -0.040297 0.001822 -0.001542 14 C -0.040297 5.244115 0.402689 0.394220 15 H 0.001822 0.402689 0.459743 -0.019207 16 H -0.001542 0.394220 -0.019207 0.460808 Mulliken atomic charges: 1 1 C -0.437984 2 H 0.214996 3 H 0.212140 4 C -0.211823 5 H 0.222869 6 C -0.467468 7 H 0.233860 8 H 0.233860 9 C -0.468742 10 H 0.234088 11 H 0.234088 12 C -0.210983 13 H 0.222523 14 C -0.438310 15 H 0.214617 16 H 0.212270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010848 4 C 0.011046 6 C 0.000252 9 C -0.000566 12 C 0.011540 14 C -0.011423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 767.1347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0005 Z= 0.0001 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5903 YY= -35.9097 ZZ= -42.4656 XY= 0.6435 XZ= 0.0017 YZ= 0.0126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3983 YY= 3.0788 ZZ= -3.4771 XY= 0.6435 XZ= 0.0017 YZ= 0.0126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0748 YYY= 0.0245 ZZZ= 0.0013 XYY= 0.0328 XXY= 0.0176 XXZ= -0.0022 XZZ= 0.0060 YZZ= 0.0008 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.3480 YYYY= -175.3771 ZZZZ= -56.5657 XXXY= 4.2605 XXXZ= -0.0241 YYYX= 5.9502 YYYZ= -0.1074 ZZZX= -0.0580 ZZZY= -0.1188 XXYY= -156.7747 XXZZ= -169.9004 YYZZ= -39.5815 XXYZ= 0.0256 YYXZ= -0.0029 ZZXY= -0.1366 N-N= 2.197917210768D+02 E-N=-9.776600249402D+02 KE= 2.311712307967D+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 0.014520940 -0.048809429 0.000095370 2 1 -0.011341170 0.001011014 -0.000000865 3 1 -0.002110967 0.004479151 -0.000008694 4 6 -0.006843860 0.050772365 -0.000097776 5 1 0.001276225 -0.003710916 0.000007321 6 6 -0.035994775 0.015874727 -0.000030568 7 1 0.001857142 -0.006101028 -0.006906216 8 1 0.001862204 -0.006075573 0.006930006 9 6 0.036566068 -0.016349221 0.000025497 10 1 -0.001681519 0.006088810 0.006908663 11 1 -0.001678382 0.006061306 -0.006930867 12 6 0.007927152 -0.050021334 0.000093803 13 1 -0.001585811 0.004051557 -0.000007272 14 6 -0.015874307 0.048297293 -0.000087955 15 1 0.011016057 -0.001144416 0.000001540 16 1 0.002085003 -0.004424306 0.000008012 ------------------------------------------------------------------- Cartesian Forces: Max 0.050772365 RMS 0.017203804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045158740 RMS 0.014416481 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.79560072D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.17362214 RMS(Int)= 0.00547684 Iteration 2 RMS(Cart)= 0.00725159 RMS(Int)= 0.00039395 Iteration 3 RMS(Cart)= 0.00003063 RMS(Int)= 0.00039385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00477 0.00000 -0.00842 -0.00842 2.01359 R2 2.02201 0.00211 0.00000 0.00372 0.00372 2.02573 R3 2.56096 -0.03809 0.00000 -0.04806 -0.04806 2.51290 R4 2.02201 0.00258 0.00000 0.00455 0.00455 2.02656 R5 2.91018 0.00450 0.00000 0.01001 0.01001 2.92018 R6 2.02201 0.00914 0.00000 0.01611 0.01611 2.03812 R7 2.02201 0.00914 0.00000 0.01611 0.01611 2.03812 R8 2.91018 0.00524 0.00000 0.01166 0.01166 2.92184 R9 2.02201 0.00908 0.00000 0.01600 0.01600 2.03801 R10 2.02201 0.00907 0.00000 0.01599 0.01599 2.03800 R11 2.91018 0.00357 0.00000 0.00794 0.00794 2.91811 R12 2.02201 0.00272 0.00000 0.00480 0.00480 2.02681 R13 2.56096 -0.03832 0.00000 -0.04834 -0.04834 2.51262 R14 2.02201 -0.00444 0.00000 -0.00782 -0.00782 2.01419 R15 2.02201 0.00206 0.00000 0.00363 0.00363 2.02564 A1 2.09241 -0.00999 0.00000 -0.03558 -0.03558 2.05684 A2 2.09836 0.01091 0.00000 0.03889 0.03889 2.13724 A3 2.09241 -0.00093 0.00000 -0.00331 -0.00331 2.08910 A4 2.09836 -0.01959 0.00000 -0.05179 -0.05179 2.04657 A5 2.09241 0.04516 0.00000 0.12486 0.12486 2.21728 A6 2.09241 -0.02557 0.00000 -0.07308 -0.07308 2.01934 A7 1.91063 -0.01308 0.00000 -0.03528 -0.03612 1.87451 A8 1.91063 -0.01308 0.00000 -0.03529 -0.03613 1.87451 A9 1.91063 0.04037 0.00000 0.11844 0.11833 2.02897 A10 1.91063 0.00457 0.00000 -0.00985 -0.01122 1.89941 A11 1.91063 -0.00939 0.00000 -0.01901 -0.01893 1.89170 A12 1.91063 -0.00939 0.00000 -0.01901 -0.01893 1.89170 A13 1.91063 -0.00893 0.00000 -0.01767 -0.01755 1.89308 A14 1.91063 -0.00893 0.00000 -0.01767 -0.01755 1.89308 A15 1.91063 0.03894 0.00000 0.11419 0.11409 2.02473 A16 1.91063 0.00442 0.00000 -0.00931 -0.01059 1.90005 A17 1.91063 -0.01275 0.00000 -0.03478 -0.03560 1.87504 A18 1.91063 -0.01275 0.00000 -0.03477 -0.03559 1.87504 A19 2.09241 -0.02474 0.00000 -0.07115 -0.07115 2.02127 A20 2.09836 0.04262 0.00000 0.11785 0.11785 2.21620 A21 2.09241 -0.01788 0.00000 -0.04670 -0.04670 2.04572 A22 2.09836 0.01069 0.00000 0.03808 0.03808 2.13644 A23 2.09241 -0.00086 0.00000 -0.00306 -0.00306 2.08935 A24 2.09241 -0.00983 0.00000 -0.03502 -0.03502 2.05739 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -2.09440 -0.00521 0.00000 -0.02766 -0.02694 -2.12134 D6 2.09439 0.00521 0.00000 0.02762 0.02690 2.12130 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 1.04720 -0.00521 0.00000 -0.02765 -0.02693 1.02026 D9 -1.04720 0.00521 0.00000 0.02763 0.02691 -1.02028 D10 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 1.04736 -0.00276 0.00000 -0.01655 -0.01668 1.03068 D12 -1.04704 0.00276 0.00000 0.01649 0.01661 -1.03042 D13 -3.14143 0.00000 0.00000 -0.00004 -0.00004 -3.14147 D14 -3.14143 0.00019 0.00000 0.00113 0.00111 -3.14032 D15 1.04736 0.00571 0.00000 0.03416 0.03441 1.08176 D16 -1.04704 0.00295 0.00000 0.01764 0.01776 -1.02928 D17 -1.04704 -0.00571 0.00000 -0.03422 -0.03446 -1.08150 D18 -3.14143 -0.00019 0.00000 -0.00119 -0.00117 3.14058 D19 1.04736 -0.00295 0.00000 -0.01771 -0.01782 1.02954 D20 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D22 -1.04720 0.00510 0.00000 0.02699 0.02628 -1.02092 D23 2.09439 0.00510 0.00000 0.02698 0.02627 2.12066 D24 1.04720 -0.00510 0.00000 -0.02700 -0.02630 1.02090 D25 -2.09440 -0.00510 0.00000 -0.02701 -0.02631 -2.12070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.045159 0.000450 NO RMS Force 0.014416 0.000300 NO Maximum Displacement 0.639100 0.001800 NO RMS Displacement 0.173052 0.001200 NO Predicted change in Energy=-2.472952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149241 1.989353 -0.002220 2 1 0 -2.750979 2.977670 -0.004125 3 1 0 -4.215531 1.879159 -0.001982 4 6 0 -2.375206 0.908079 -0.000156 5 1 0 -2.864454 -0.046223 0.001699 6 6 0 -0.830402 0.869149 -0.000112 7 1 0 -0.521533 0.321101 -0.876159 8 1 0 -0.521502 0.324508 0.878049 9 6 0 -0.111803 2.238182 -0.002784 10 1 0 -0.418795 2.786818 0.873483 11 1 0 -0.419030 2.783517 -0.881024 12 6 0 1.431727 2.192733 -0.002900 13 1 0 1.926915 3.144115 -0.004763 14 6 0 2.199915 1.107481 -0.000939 15 1 0 1.795491 0.121328 0.000991 16 1 0 3.266754 1.211733 -0.001273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065546 0.000000 3 H 1.071969 1.830750 0.000000 4 C 1.329769 2.103433 2.080816 0.000000 5 H 2.055405 3.026028 2.352131 1.072408 0.000000 6 C 2.575242 2.852104 3.532594 1.545294 2.230533 7 H 3.232906 3.576064 4.103335 2.132611 2.528803 8 H 3.232892 3.576041 4.103321 2.132608 2.528805 9 C 3.047613 2.740821 4.119404 2.625295 3.577096 10 H 2.976263 2.499140 4.000686 2.849640 3.842835 11 H 2.976079 2.498927 4.000500 2.849530 3.842750 12 C 4.585481 4.255721 5.655958 4.017846 4.844597 13 H 5.205847 4.680855 6.271346 4.848518 5.756346 14 C 5.421362 5.292351 6.461690 4.579465 5.194120 15 H 5.285821 5.369275 6.262776 4.244254 4.662957 16 H 6.462947 6.271495 7.511994 5.650126 6.258928 6 7 8 9 10 6 C 0.000000 7 H 1.078524 0.000000 8 H 1.078527 1.754212 0.000000 9 C 1.546171 2.146127 2.146128 0.000000 10 H 2.147102 3.025155 2.464456 1.078466 0.000000 11 H 2.147100 2.464553 3.025155 1.078464 1.754510 12 C 2.620900 2.842677 2.842788 1.544199 2.131999 13 H 3.574674 3.837139 3.837224 2.230940 2.530086 14 C 3.039676 2.964908 2.965094 2.573427 3.231475 15 H 2.730303 2.485538 2.485754 2.849360 3.573394 16 H 4.111454 3.988705 3.988892 3.531040 4.102361 11 12 13 14 15 11 H 0.000000 12 C 2.132001 0.000000 13 H 2.530084 1.072540 0.000000 14 C 3.231488 1.329620 2.054853 0.000000 15 H 3.573416 2.103106 3.025648 1.065861 0.000000 16 H 4.102373 2.080790 2.351442 1.071921 1.831284 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 -2.669622 0.480328 -0.000068 2 1 0 -2.255991 1.462315 -0.000053 3 1 0 -3.737502 0.386782 -0.000121 4 6 0 -1.912550 -0.612891 -0.000012 5 1 0 -2.416625 -1.559446 -0.000018 6 6 0 -0.368541 -0.675916 0.000075 7 1 0 -0.068166 -1.227041 -0.876995 8 1 0 -0.068268 -1.226985 0.877217 9 6 0 0.371328 0.681743 0.000074 10 1 0 0.072839 1.233427 0.877365 11 1 0 0.072739 1.233481 -0.877145 12 6 0 1.913962 0.612221 -0.000012 13 1 0 2.423931 1.555763 -0.000019 14 6 0 2.665126 -0.484885 -0.000067 15 1 0 2.245367 -1.464610 -0.000053 16 1 0 3.733461 -0.397288 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3912513 1.6035114 1.4303233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6379540227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686113398 A.U. after 12 cycles Convg = 0.6588D-08 -V/T = 2.0024 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 0.012251191 -0.020100829 0.000039043 2 1 0.000212948 0.005482281 -0.000010950 3 1 -0.001225240 0.003081180 -0.000005989 4 6 0.003625854 0.022160408 -0.000042084 5 1 0.003442256 -0.004785528 0.000008675 6 6 -0.009809142 0.005517665 -0.000009849 7 1 0.002472270 -0.005545921 -0.002148435 8 1 0.002473500 -0.005537198 0.002168043 9 6 0.009311295 -0.005720617 0.000010224 10 1 -0.002575022 0.005541621 0.002169366 11 1 -0.002574602 0.005533759 -0.002191398 12 6 -0.003126556 -0.021779329 0.000042424 13 1 -0.003571414 0.004790068 -0.000009069 14 6 -0.012141814 0.019743367 -0.000035303 15 1 0.000008232 -0.005271312 0.000009643 16 1 0.001226244 -0.003109616 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.022160408 RMS 0.007420932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018154134 RMS 0.005411608 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= -1.37D-02 DEPred=-2.47D-02 R= 5.52D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4562D-01 Trust test= 5.52D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01231 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03654 Eigenvalues --- 0.03679 0.05253 0.05333 0.09700 0.09737 Eigenvalues --- 0.13079 0.13104 0.15444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16116 0.21469 0.22000 Eigenvalues --- 0.22107 0.26100 0.28512 0.28519 0.36455 Eigenvalues --- 0.36862 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48189 Eigenvalues --- 0.50965 0.53932 RFO step: Lambda=-5.28336543D-03 EMin= 2.36824108D-03 Quartic linear search produced a step of -0.10546. Iteration 1 RMS(Cart)= 0.04227902 RMS(Int)= 0.00022212 Iteration 2 RMS(Cart)= 0.00017620 RMS(Int)= 0.00007377 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01359 0.00516 0.00089 0.00990 0.01079 2.02438 R2 2.02573 0.00090 -0.00039 0.00315 0.00276 2.02849 R3 2.51290 -0.01592 0.00507 -0.03963 -0.03456 2.47834 R4 2.02656 0.00269 -0.00048 0.00760 0.00712 2.03368 R5 2.92018 -0.01815 -0.00106 -0.05312 -0.05417 2.86601 R6 2.03812 0.00527 -0.00170 0.01687 0.01517 2.05328 R7 2.03812 0.00527 -0.00170 0.01686 0.01516 2.05328 R8 2.92184 -0.00649 -0.00123 -0.01684 -0.01807 2.90377 R9 2.03801 0.00531 -0.00169 0.01694 0.01525 2.05326 R10 2.03800 0.00532 -0.00169 0.01694 0.01525 2.05326 R11 2.91811 -0.01743 -0.00084 -0.05145 -0.05228 2.86583 R12 2.02681 0.00260 -0.00051 0.00746 0.00695 2.03376 R13 2.51262 -0.01558 0.00510 -0.03914 -0.03404 2.47858 R14 2.01419 0.00487 0.00082 0.00938 0.01020 2.02439 R15 2.02564 0.00092 -0.00038 0.00316 0.00278 2.02842 A1 2.05684 -0.00340 0.00375 -0.02688 -0.02313 2.03371 A2 2.13724 0.00033 -0.00410 0.01112 0.00702 2.14426 A3 2.08910 0.00307 0.00035 0.01576 0.01611 2.10522 A4 2.04657 0.00649 0.00546 0.01991 0.02538 2.07195 A5 2.21728 -0.00234 -0.01317 0.02269 0.00952 2.22680 A6 2.01934 -0.00415 0.00771 -0.04260 -0.03489 1.98444 A7 1.87451 0.00384 0.00381 0.00446 0.00850 1.88302 A8 1.87451 0.00384 0.00381 0.00446 0.00851 1.88301 A9 2.02897 -0.01285 -0.01248 -0.01959 -0.03191 1.99705 A10 1.89941 -0.00382 0.00118 -0.02196 -0.02077 1.87864 A11 1.89170 0.00455 0.00200 0.01554 0.01753 1.90923 A12 1.89170 0.00455 0.00200 0.01554 0.01753 1.90923 A13 1.89308 0.00422 0.00185 0.01439 0.01624 1.90933 A14 1.89308 0.00422 0.00185 0.01439 0.01624 1.90933 A15 2.02473 -0.01190 -0.01203 -0.01654 -0.02844 1.99629 A16 1.90005 -0.00372 0.00112 -0.02281 -0.02166 1.87839 A17 1.87504 0.00363 0.00375 0.00444 0.00841 1.88344 A18 1.87504 0.00363 0.00375 0.00444 0.00841 1.88345 A19 2.02127 -0.00449 0.00750 -0.04363 -0.03613 1.98514 A20 2.21620 -0.00193 -0.01243 0.02252 0.01010 2.22630 A21 2.04572 0.00641 0.00492 0.02111 0.02603 2.07175 A22 2.13644 0.00053 -0.00402 0.01198 0.00796 2.14440 A23 2.08935 0.00299 0.00032 0.01542 0.01575 2.10510 A24 2.05739 -0.00352 0.00369 -0.02740 -0.02371 2.03369 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -2.12134 -0.00027 0.00284 -0.01051 -0.00775 -2.12909 D6 2.12130 0.00027 -0.00284 0.01053 0.00778 2.12908 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D8 1.02026 -0.00027 0.00284 -0.01052 -0.00776 1.01250 D9 -1.02028 0.00027 -0.00284 0.01052 0.00777 -1.01251 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03068 0.00013 0.00176 -0.00561 -0.00378 1.02690 D12 -1.03042 -0.00013 -0.00175 0.00556 0.00373 -1.02669 D13 -3.14147 0.00000 0.00000 -0.00003 -0.00002 -3.14149 D14 -3.14032 -0.00011 -0.00012 -0.00113 -0.00127 -3.14158 D15 1.08176 -0.00037 -0.00363 0.01004 0.00625 1.08801 D16 -1.02928 -0.00024 -0.00187 0.00445 0.00249 -1.02679 D17 -1.08150 0.00037 0.00363 -0.01009 -0.00629 -1.08779 D18 3.14058 0.00011 0.00012 0.00108 0.00122 -3.14139 D19 1.02954 0.00024 0.00188 -0.00451 -0.00254 1.02700 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 -1.02092 0.00031 -0.00277 0.01103 0.00833 -1.01259 D23 2.12066 0.00031 -0.00277 0.01104 0.00834 2.12901 D24 1.02090 -0.00031 0.00277 -0.01103 -0.00833 1.01257 D25 -2.12070 -0.00031 0.00277 -0.01102 -0.00832 -2.12902 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018154 0.000450 NO RMS Force 0.005412 0.000300 NO Maximum Displacement 0.131164 0.001800 NO RMS Displacement 0.042278 0.001200 NO Predicted change in Energy=-2.965645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091780 1.989183 -0.002214 2 1 0 -2.695679 2.984517 -0.004148 3 1 0 -4.161408 1.898940 -0.002011 4 6 0 -2.331271 0.920725 -0.000175 5 1 0 -2.800395 -0.047816 0.001707 6 6 0 -0.815703 0.863997 -0.000111 7 1 0 -0.502693 0.302442 -0.876052 8 1 0 -0.502643 0.305837 0.877981 9 6 0 -0.128481 2.238366 -0.002790 10 1 0 -0.441424 2.799988 0.873115 11 1 0 -0.441640 2.796678 -0.880731 12 6 0 1.386945 2.180480 -0.002866 13 1 0 1.857506 3.148373 -0.004757 14 6 0 2.146174 1.110958 -0.000932 15 1 0 1.748949 0.116067 0.001001 16 1 0 3.215868 1.199968 -0.001234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071256 0.000000 3 H 1.073429 1.823964 0.000000 4 C 1.311480 2.095721 2.075166 0.000000 5 H 2.057738 3.034146 2.375338 1.076175 0.000000 6 C 2.539010 2.833889 3.502121 1.516628 2.184127 7 H 3.211239 3.572524 4.086435 2.119700 2.484467 8 H 3.211234 3.572518 4.086432 2.119699 2.484470 9 C 2.973757 2.673433 4.047185 2.566801 3.516500 10 H 2.906543 2.425965 3.926324 2.804601 3.799222 11 H 2.906386 2.425772 3.926163 2.804511 3.799154 12 C 4.482808 4.161045 5.555492 3.925827 4.743327 13 H 5.083223 4.556133 6.147229 4.744290 5.649046 14 C 5.311067 5.191702 6.356611 4.481484 5.080483 15 H 5.190494 5.289873 6.173409 4.158807 4.552296 16 H 6.356830 6.175031 7.410315 5.554163 6.144299 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 1.086552 1.754036 0.000000 9 C 1.536610 2.156483 2.156483 0.000000 10 H 2.156541 3.049767 2.494907 1.086537 0.000000 11 H 2.156541 2.494988 3.049767 1.086536 1.753849 12 C 2.566086 2.803607 2.803698 1.516531 2.119921 13 H 3.516311 3.798555 3.798623 2.184551 2.485379 14 C 2.972155 2.904484 2.904641 2.538721 3.211299 15 H 2.671488 2.423603 2.423794 2.833534 3.572360 16 H 4.045547 3.924100 3.924260 3.501849 4.086604 11 12 13 14 15 11 H 0.000000 12 C 2.119923 0.000000 13 H 2.485376 1.076219 0.000000 14 C 3.211305 1.311606 2.057766 0.000000 15 H 3.572368 2.095916 3.034254 1.071261 0.000000 16 H 4.086608 2.075179 2.375171 1.073392 1.823924 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 -2.614001 0.469845 -0.000060 2 1 0 -2.206041 1.460379 -0.000061 3 1 0 -3.684631 0.392384 -0.000110 4 6 0 -1.866307 -0.607622 -0.000006 5 1 0 -2.346967 -1.570493 -0.000011 6 6 0 -0.351526 -0.682447 0.000065 7 1 0 -0.045158 -1.246026 -0.876924 8 1 0 -0.045241 -1.245983 0.877111 9 6 0 0.352062 0.683618 0.000065 10 1 0 0.045763 1.247264 0.877019 11 1 0 0.045680 1.247308 -0.876830 12 6 0 1.866689 0.607638 -0.000006 13 1 0 2.348777 1.569843 -0.000012 14 6 0 2.613089 -0.470877 -0.000060 15 1 0 2.204011 -1.460956 -0.000060 16 1 0 3.683771 -0.394649 -0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4071468 1.6739520 1.4863623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2385812901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688878348 A.U. after 10 cycles Convg = 0.5502D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003285766 0.003471081 -0.000006821 2 1 -0.000379214 0.001154540 -0.000001952 3 1 -0.000131973 0.001388791 -0.000002533 4 6 0.004804490 -0.006517802 0.000012455 5 1 -0.000526082 -0.000544377 0.000001204 6 6 -0.003773583 0.003464543 -0.000005932 7 1 0.001146257 -0.000489590 0.001001104 8 1 0.001147404 -0.000493667 -0.001000182 9 6 0.003648984 -0.003474708 0.000006763 10 1 -0.001123627 0.000484054 -0.000970498 11 1 -0.001122148 0.000487500 0.000968037 12 6 -0.004638649 0.006405470 -0.000011540 13 1 0.000467731 0.000526461 -0.000000941 14 6 0.003221979 -0.003340570 0.000005746 15 1 0.000383780 -0.001132404 0.000002334 16 1 0.000160414 -0.001389322 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006517802 RMS 0.002245347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007101735 RMS 0.001366767 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-03 DEPred=-2.97D-03 R= 9.32D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2595D-01 Trust test= 9.32D-01 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01265 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03779 Eigenvalues --- 0.03783 0.05177 0.05228 0.09526 0.09660 Eigenvalues --- 0.12947 0.12951 0.14998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.16295 0.21999 0.22013 Eigenvalues --- 0.22812 0.26560 0.28519 0.28555 0.36442 Eigenvalues --- 0.36910 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37306 0.43683 Eigenvalues --- 0.53931 0.61977 RFO step: Lambda=-3.63116510D-04 EMin= 2.36824109D-03 Quartic linear search produced a step of -0.05375. Iteration 1 RMS(Cart)= 0.00651122 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00004763 RMS(Int)= 0.00001667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02438 0.00093 -0.00058 0.00328 0.00270 2.02708 R2 2.02849 0.00001 -0.00015 0.00031 0.00017 2.02865 R3 2.47834 0.00710 0.00186 0.00874 0.01059 2.48893 R4 2.03368 0.00072 -0.00038 0.00247 0.00209 2.03576 R5 2.86601 -0.00052 0.00291 -0.00675 -0.00384 2.86217 R6 2.05328 -0.00022 -0.00082 0.00096 0.00014 2.05342 R7 2.05328 -0.00022 -0.00082 0.00096 0.00014 2.05343 R8 2.90377 -0.00084 0.00097 -0.00433 -0.00336 2.90041 R9 2.05326 -0.00021 -0.00082 0.00100 0.00018 2.05344 R10 2.05326 -0.00021 -0.00082 0.00100 0.00018 2.05344 R11 2.86583 -0.00045 0.00281 -0.00635 -0.00354 2.86229 R12 2.03376 0.00068 -0.00037 0.00235 0.00198 2.03574 R13 2.47858 0.00696 0.00183 0.00854 0.01037 2.48895 R14 2.02439 0.00091 -0.00055 0.00317 0.00262 2.02701 R15 2.02842 0.00004 -0.00015 0.00039 0.00024 2.02866 A1 2.03371 -0.00147 0.00124 -0.01117 -0.00992 2.02379 A2 2.14426 0.00011 -0.00038 0.00182 0.00144 2.14570 A3 2.10522 0.00136 -0.00087 0.00935 0.00848 2.11370 A4 2.07195 0.00058 -0.00136 0.00411 0.00275 2.07470 A5 2.22680 -0.00165 -0.00051 -0.00480 -0.00531 2.22148 A6 1.98444 0.00106 0.00188 0.00069 0.00256 1.98700 A7 1.88302 0.00045 -0.00046 0.00750 0.00703 1.89005 A8 1.88301 0.00045 -0.00046 0.00750 0.00703 1.89005 A9 1.99705 0.00052 0.00172 0.00383 0.00552 2.00257 A10 1.87864 -0.00070 0.00112 -0.01760 -0.01650 1.86214 A11 1.90923 -0.00038 -0.00094 -0.00128 -0.00227 1.90696 A12 1.90923 -0.00038 -0.00094 -0.00128 -0.00227 1.90696 A13 1.90933 -0.00044 -0.00087 -0.00156 -0.00248 1.90684 A14 1.90933 -0.00044 -0.00087 -0.00156 -0.00248 1.90684 A15 1.99629 0.00074 0.00153 0.00507 0.00656 2.00285 A16 1.87839 -0.00065 0.00116 -0.01752 -0.01638 1.86201 A17 1.88344 0.00036 -0.00045 0.00710 0.00663 1.89008 A18 1.88345 0.00036 -0.00045 0.00710 0.00663 1.89008 A19 1.98514 0.00095 0.00194 0.00002 0.00196 1.98710 A20 2.22630 -0.00150 -0.00054 -0.00422 -0.00476 2.22154 A21 2.07175 0.00056 -0.00140 0.00420 0.00280 2.07455 A22 2.14440 0.00010 -0.00043 0.00187 0.00144 2.14584 A23 2.10510 0.00137 -0.00085 0.00935 0.00850 2.11360 A24 2.03369 -0.00147 0.00127 -0.01121 -0.00994 2.02375 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -2.12909 -0.00018 0.00042 -0.00648 -0.00608 -2.13517 D6 2.12908 0.00018 -0.00042 0.00638 0.00598 2.13506 D7 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D8 1.01250 -0.00018 0.00042 -0.00646 -0.00606 1.00643 D9 -1.01251 0.00018 -0.00042 0.00639 0.00599 -1.00652 D10 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D11 1.02690 -0.00065 0.00020 -0.01170 -0.01149 1.01541 D12 -1.02669 0.00065 -0.00020 0.01130 0.01108 -1.01561 D13 -3.14149 0.00000 0.00000 -0.00020 -0.00020 3.14149 D14 -3.14158 0.00000 0.00007 -0.00032 -0.00025 3.14135 D15 1.08801 0.00130 -0.00034 0.02268 0.02232 1.11033 D16 -1.02679 0.00065 -0.00013 0.01118 0.01104 -1.01575 D17 -1.08779 -0.00130 0.00034 -0.02309 -0.02273 -1.11052 D18 -3.14139 0.00000 -0.00007 -0.00009 -0.00016 -3.14154 D19 1.02700 -0.00065 0.00014 -0.01159 -0.01144 1.01556 D20 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D21 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D22 -1.01259 0.00020 -0.00045 0.00655 0.00613 -1.00646 D23 2.12901 0.00019 -0.00045 0.00654 0.00611 2.13512 D24 1.01257 -0.00020 0.00045 -0.00662 -0.00620 1.00637 D25 -2.12902 -0.00020 0.00045 -0.00663 -0.00621 -2.13523 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007102 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.023762 0.001800 NO RMS Displacement 0.006523 0.001200 NO Predicted change in Energy=-1.896199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092535 1.990653 -0.002062 2 1 0 -2.695448 2.987129 -0.003940 3 1 0 -4.163131 1.911514 -0.001782 4 6 0 -2.330819 0.916175 -0.000178 5 1 0 -2.799604 -0.053758 0.001671 6 6 0 -0.817099 0.864684 -0.000263 7 1 0 -0.495116 0.299955 -0.870989 8 1 0 -0.494908 0.303253 0.872517 9 6 0 -0.127780 2.236013 -0.002937 10 1 0 -0.450027 2.800739 0.867702 11 1 0 -0.450084 2.797370 -0.875731 12 6 0 1.386019 2.184939 -0.002885 13 1 0 1.854619 3.154946 -0.004817 14 6 0 2.148094 1.110707 -0.000776 15 1 0 1.751485 0.114079 0.001216 16 1 0 3.218659 1.190302 -0.000963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072682 0.000000 3 H 1.073517 1.819628 0.000000 4 C 1.317087 2.102813 2.085203 0.000000 5 H 2.065293 3.042675 2.391968 1.077280 0.000000 6 C 2.538783 2.834252 3.505965 1.514596 2.184917 7 H 3.218707 3.579684 4.099631 2.123168 2.489440 8 H 3.218675 3.579629 4.099605 2.123167 2.489468 9 C 2.974891 2.675275 4.048378 2.568144 3.518766 10 H 2.897512 2.415867 3.915848 2.800389 3.797193 11 H 2.897696 2.416131 3.916025 2.800474 3.797237 12 C 4.482767 4.159553 5.555883 3.927424 4.746707 13 H 5.082315 4.553161 6.144872 4.746579 5.653107 14 C 5.313992 5.194312 6.361828 4.483136 5.082883 15 H 5.194812 5.294304 6.181704 4.160357 4.554183 16 H 6.361740 6.181040 7.416938 5.556244 6.145501 6 7 8 9 10 6 C 0.000000 7 H 1.086625 0.000000 8 H 1.086626 1.743509 0.000000 9 C 1.534833 2.153316 2.153315 0.000000 10 H 2.153234 3.046145 2.497894 1.086633 0.000000 11 H 2.153235 2.497825 3.046145 1.086633 1.743437 12 C 2.568426 2.800971 2.800886 1.514660 2.123252 13 H 3.519006 3.797695 3.797651 2.185028 2.489608 14 C 2.975382 2.898474 2.898290 2.538882 3.218804 15 H 2.676011 2.417129 2.416865 2.834477 3.579888 16 H 4.048873 3.916860 3.916683 3.506019 4.099676 11 12 13 14 15 11 H 0.000000 12 C 2.123253 0.000000 13 H 2.489580 1.077267 0.000000 14 C 3.218837 1.317095 2.065202 0.000000 15 H 3.579943 2.102866 3.042622 1.072646 0.000000 16 H 4.099702 2.085156 2.391746 1.073519 1.819576 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 -2.614901 -0.470478 -0.000097 2 1 0 -2.206283 -1.462284 -0.000154 3 1 0 -3.686343 -0.403761 -0.000144 4 6 0 -1.865698 0.612764 0.000016 5 1 0 -2.345700 1.577196 0.000057 6 6 0 -0.352676 0.681807 0.000085 7 1 0 -0.037180 1.248567 0.871865 8 1 0 -0.037104 1.248604 -0.871644 9 6 0 0.352501 -0.681439 0.000085 10 1 0 0.036739 -1.248199 -0.871609 11 1 0 0.036814 -1.248163 0.871828 12 6 0 1.865606 -0.612812 0.000016 13 1 0 2.345424 -1.577321 0.000057 14 6 0 2.615171 0.470189 -0.000097 15 1 0 2.207030 1.462152 -0.000154 16 1 0 3.686586 0.403015 -0.000144 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3677869 1.6733279 1.4848783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0825875575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689061580 A.U. after 12 cycles Convg = 0.5695D-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 0.000580952 -0.000657286 0.000001320 2 1 0.000055417 -0.000137332 -0.000000392 3 1 0.000094817 0.000005769 -0.000000062 4 6 -0.000125271 -0.000395359 0.000001155 5 1 -0.000343870 0.000510848 -0.000001339 6 6 -0.000391589 0.000744892 -0.000000850 7 1 0.000003632 -0.000012531 -0.000066791 8 1 0.000002152 -0.000012099 0.000066883 9 6 0.000423964 -0.000719091 0.000001887 10 1 0.000015490 0.000009444 0.000069617 11 1 0.000013989 0.000009353 -0.000069610 12 6 0.000091046 0.000355465 -0.000000316 13 1 0.000328648 -0.000493636 0.000000546 14 6 -0.000573787 0.000686566 -0.000001191 15 1 -0.000082349 0.000114748 -0.000000845 16 1 -0.000093242 -0.000009749 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744892 RMS 0.000291976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001079202 RMS 0.000289205 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 3 4 DE= -1.83D-04 DEPred=-1.90D-04 R= 9.66D-01 SS= 1.41D+00 RLast= 5.79D-02 DXNew= 8.4853D-01 1.7356D-01 Trust test= 9.66D-01 RLast= 5.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1244812 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03709 Eigenvalues --- 0.03710 0.04934 0.05218 0.09592 0.09722 Eigenvalues --- 0.13005 0.13007 0.14865 0.16000 0.16000 Eigenvalues --- 0.16000 0.16104 0.16624 0.21984 0.22002 Eigenvalues --- 0.22271 0.26673 0.28519 0.28570 0.36640 Eigenvalues --- 0.36898 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37433 0.43205 Eigenvalues --- 0.53931 0.68529 RFO step: Lambda=-1.85429854D-05 EMin= 2.36824106D-03 Quartic linear search produced a step of -0.03153. Iteration 1 RMS(Cart)= 0.00260131 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 -0.00011 -0.00008 -0.00010 -0.00019 2.02689 R2 2.02865 -0.00009 -0.00001 -0.00022 -0.00023 2.02842 R3 2.48893 -0.00107 -0.00033 -0.00117 -0.00151 2.48743 R4 2.03576 -0.00031 -0.00007 -0.00063 -0.00069 2.03507 R5 2.86217 -0.00028 0.00012 -0.00117 -0.00105 2.86112 R6 2.05342 0.00006 0.00000 0.00021 0.00020 2.05363 R7 2.05343 0.00006 0.00000 0.00020 0.00020 2.05363 R8 2.90041 0.00001 0.00011 -0.00016 -0.00005 2.90036 R9 2.05344 0.00006 -0.00001 0.00020 0.00019 2.05363 R10 2.05344 0.00006 -0.00001 0.00020 0.00019 2.05363 R11 2.86229 -0.00035 0.00011 -0.00138 -0.00127 2.86102 R12 2.03574 -0.00030 -0.00006 -0.00061 -0.00068 2.03506 R13 2.48895 -0.00108 -0.00033 -0.00122 -0.00154 2.48741 R14 2.02701 -0.00008 -0.00008 -0.00003 -0.00011 2.02690 R15 2.02866 -0.00009 -0.00001 -0.00021 -0.00022 2.02844 A1 2.02379 0.00007 0.00031 -0.00049 -0.00017 2.02361 A2 2.14570 -0.00014 -0.00005 -0.00055 -0.00060 2.14510 A3 2.11370 0.00007 -0.00027 0.00104 0.00077 2.11447 A4 2.07470 -0.00018 -0.00009 -0.00166 -0.00175 2.07295 A5 2.22148 -0.00073 0.00017 -0.00315 -0.00298 2.21850 A6 1.98700 0.00091 -0.00008 0.00481 0.00473 1.99173 A7 1.89005 -0.00006 -0.00022 0.00015 -0.00007 1.88998 A8 1.89005 -0.00006 -0.00022 0.00015 -0.00007 1.88998 A9 2.00257 0.00019 -0.00017 0.00177 0.00160 2.00417 A10 1.86214 0.00004 0.00052 -0.00133 -0.00080 1.86133 A11 1.90696 -0.00005 0.00007 -0.00049 -0.00041 1.90655 A12 1.90696 -0.00005 0.00007 -0.00048 -0.00041 1.90655 A13 1.90684 -0.00003 0.00008 -0.00033 -0.00025 1.90659 A14 1.90684 -0.00003 0.00008 -0.00034 -0.00026 1.90658 A15 2.00285 0.00011 -0.00021 0.00145 0.00124 2.00409 A16 1.86201 0.00004 0.00052 -0.00113 -0.00061 1.86140 A17 1.89008 -0.00005 -0.00021 0.00009 -0.00012 1.88995 A18 1.89008 -0.00005 -0.00021 0.00008 -0.00013 1.88995 A19 1.98710 0.00090 -0.00006 0.00472 0.00465 1.99175 A20 2.22154 -0.00077 0.00015 -0.00329 -0.00314 2.21840 A21 2.07455 -0.00014 -0.00009 -0.00143 -0.00152 2.07303 A22 2.14584 -0.00016 -0.00005 -0.00071 -0.00076 2.14508 A23 2.11360 0.00008 -0.00027 0.00115 0.00088 2.11448 A24 2.02375 0.00008 0.00031 -0.00043 -0.00012 2.02363 D1 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D5 -2.13517 -0.00001 0.00019 -0.00060 -0.00041 -2.13557 D6 2.13506 0.00001 -0.00019 0.00080 0.00061 2.13567 D7 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D8 1.00643 -0.00001 0.00019 -0.00062 -0.00043 1.00600 D9 -1.00652 0.00001 -0.00019 0.00078 0.00059 -1.00593 D10 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14156 D11 1.01541 0.00001 0.00036 -0.00066 -0.00030 1.01512 D12 -1.01561 -0.00001 -0.00035 0.00107 0.00072 -1.01488 D13 3.14149 0.00000 0.00001 0.00021 0.00022 -3.14147 D14 3.14135 0.00001 0.00001 0.00041 0.00041 -3.14142 D15 1.11033 0.00000 -0.00070 0.00213 0.00143 1.11177 D16 -1.01575 0.00001 -0.00035 0.00127 0.00093 -1.01483 D17 -1.11052 0.00000 0.00072 -0.00173 -0.00101 -1.11154 D18 -3.14154 -0.00001 0.00000 0.00000 0.00001 -3.14154 D19 1.01556 -0.00001 0.00036 -0.00086 -0.00050 1.01506 D20 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14156 D21 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D22 -1.00646 0.00000 -0.00019 0.00069 0.00050 -1.00596 D23 2.13512 0.00000 -0.00019 0.00072 0.00053 2.13565 D24 1.00637 0.00000 0.00020 -0.00054 -0.00034 1.00603 D25 -2.13523 0.00000 0.00020 -0.00051 -0.00032 -2.13555 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.010543 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-9.469907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089978 1.988851 -0.002255 2 1 0 -2.690967 2.984452 -0.004246 3 1 0 -4.160620 1.912014 -0.002084 4 6 0 -2.330192 0.913985 -0.000139 5 1 0 -2.801832 -0.054154 0.001779 6 6 0 -0.816945 0.864958 -0.000079 7 1 0 -0.494026 0.300203 -0.870574 8 1 0 -0.493985 0.303577 0.872581 9 6 0 -0.127660 2.236273 -0.002753 10 1 0 -0.450422 2.800992 0.867826 11 1 0 -0.450645 2.797702 -0.875375 12 6 0 1.385530 2.187127 -0.002855 13 1 0 1.857264 3.155216 -0.004710 14 6 0 2.145117 1.112132 -0.000976 15 1 0 1.745906 0.116605 0.000901 16 1 0 3.215780 1.188770 -0.001260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072584 0.000000 3 H 1.073396 1.819343 0.000000 4 C 1.316289 2.101669 2.084835 0.000000 5 H 2.063228 3.040634 2.390007 1.076912 0.000000 6 C 2.535708 2.829176 3.503783 1.514040 2.187360 7 H 3.216283 3.575230 4.098307 2.122708 2.492496 8 H 3.216312 3.575283 4.098331 2.122708 2.492473 9 C 2.972632 2.670266 4.045975 2.568968 3.520976 10 H 2.895492 2.411268 3.913132 2.801374 3.798819 11 H 2.895281 2.410972 3.912927 2.801271 3.798757 12 C 4.479898 4.153741 5.552970 3.927784 4.749459 13 H 5.082875 4.551436 6.144956 4.749518 5.657497 14 C 5.307999 5.185876 6.356267 4.479693 5.082572 15 H 5.185662 5.283032 6.173375 4.153359 4.550943 16 H 6.356312 6.173666 7.411772 5.552775 6.144633 6 7 8 9 10 6 C 0.000000 7 H 1.086732 0.000000 8 H 1.086732 1.743158 0.000000 9 C 1.534805 2.153069 2.153071 0.000000 10 H 2.153098 3.045962 2.497800 1.086734 0.000000 11 H 2.153095 2.497880 3.045962 1.086734 1.743204 12 C 2.568859 2.801098 2.801201 1.513989 2.122648 13 H 3.520895 3.798603 3.798665 2.187324 2.492430 14 C 2.972358 2.894910 2.895121 2.535589 3.216191 15 H 2.669877 2.410492 2.410788 2.829003 3.575101 16 H 4.045705 3.912533 3.912738 3.503692 4.098244 11 12 13 14 15 11 H 0.000000 12 C 2.122648 0.000000 13 H 2.492452 1.076909 0.000000 14 C 3.216162 1.316279 2.063266 0.000000 15 H 3.575049 2.101653 3.040656 1.072589 0.000000 16 H 4.098221 2.084834 2.390082 1.073402 1.819360 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 -2.611912 0.471140 -0.000105 2 1 0 -2.200430 1.461654 -0.000162 3 1 0 -3.683435 0.407755 -0.000161 4 6 0 -1.865685 -0.613185 0.000014 5 1 0 -2.349447 -1.575326 0.000045 6 6 0 -0.353174 -0.681213 0.000095 7 1 0 -0.037286 -1.248314 -0.871453 8 1 0 -0.037377 -1.248271 0.871704 9 6 0 0.353279 0.681340 0.000095 10 1 0 0.037548 1.248404 0.871728 11 1 0 0.037457 1.248447 -0.871476 12 6 0 1.865733 0.613195 0.000014 13 1 0 2.349587 1.575285 0.000046 14 6 0 2.611759 -0.471256 -0.000105 15 1 0 2.200077 -1.461693 -0.000162 16 1 0 3.683300 -0.408071 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3651051 1.6758346 1.4867970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1783958696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070278 A.U. after 13 cycles Convg = 0.2079D-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 -0.000123031 0.000291340 -0.000001073 2 1 -0.000004970 -0.000040758 0.000001124 3 1 -0.000006441 -0.000018943 0.000000054 4 6 0.000109667 -0.000222815 -0.000000463 5 1 0.000045552 0.000080615 0.000000726 6 6 0.000173331 -0.000142899 0.000000104 7 1 -0.000005005 0.000015289 -0.000044537 8 1 -0.000003183 0.000015464 0.000044092 9 6 -0.000199479 0.000146755 -0.000000428 10 1 -0.000005895 -0.000014265 0.000038902 11 1 -0.000004093 -0.000014411 -0.000039234 12 6 -0.000099494 0.000222432 -0.000001271 13 1 -0.000038903 -0.000082736 0.000001031 14 6 0.000147713 -0.000297814 0.000000051 15 1 0.000011714 0.000045698 0.000000947 16 1 0.000002516 0.000017048 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297814 RMS 0.000099254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285431 RMS 0.000064138 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.70D-06 DEPred=-9.47D-06 R= 9.19D-01 SS= 1.41D+00 RLast= 9.57D-03 DXNew= 8.4853D-01 2.8705D-02 Trust test= 9.19D-01 RLast= 9.57D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03700 Eigenvalues --- 0.03700 0.05194 0.05227 0.09606 0.09716 Eigenvalues --- 0.13015 0.13016 0.14925 0.15803 0.16000 Eigenvalues --- 0.16000 0.16003 0.16183 0.21984 0.21995 Eigenvalues --- 0.23448 0.26587 0.28523 0.28668 0.36295 Eigenvalues --- 0.36892 0.37075 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.41844 Eigenvalues --- 0.53934 0.72979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.15745341D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92444 0.07556 Iteration 1 RMS(Cart)= 0.00042440 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02689 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R2 2.02842 0.00001 0.00002 -0.00001 0.00001 2.02844 R3 2.48743 0.00027 0.00011 0.00025 0.00036 2.48779 R4 2.03507 -0.00009 0.00005 -0.00032 -0.00027 2.03480 R5 2.86112 -0.00002 0.00008 -0.00003 0.00005 2.86117 R6 2.05363 0.00003 -0.00002 0.00008 0.00006 2.05369 R7 2.05363 0.00003 -0.00002 0.00008 0.00006 2.05369 R8 2.90036 -0.00006 0.00000 -0.00014 -0.00014 2.90022 R9 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R10 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R11 2.86102 0.00003 0.00010 0.00008 0.00018 2.86120 R12 2.03506 -0.00009 0.00005 -0.00031 -0.00026 2.03480 R13 2.48741 0.00029 0.00012 0.00028 0.00039 2.48780 R14 2.02690 -0.00005 0.00001 -0.00017 -0.00016 2.02674 R15 2.02844 0.00000 0.00002 -0.00002 0.00000 2.02844 A1 2.02361 0.00002 0.00001 0.00013 0.00014 2.02376 A2 2.14510 0.00000 0.00005 -0.00002 0.00002 2.14512 A3 2.11447 -0.00002 -0.00006 -0.00011 -0.00016 2.11431 A4 2.07295 0.00002 0.00013 -0.00023 -0.00010 2.07285 A5 2.21850 -0.00003 0.00023 -0.00021 0.00002 2.21852 A6 1.99173 0.00001 -0.00036 0.00044 0.00008 1.99182 A7 1.88998 0.00006 0.00001 0.00005 0.00006 1.89003 A8 1.88998 0.00006 0.00001 0.00005 0.00006 1.89003 A9 2.00417 -0.00019 -0.00012 -0.00056 -0.00068 2.00349 A10 1.86133 0.00000 0.00006 0.00049 0.00055 1.86188 A11 1.90655 0.00004 0.00003 0.00003 0.00006 1.90661 A12 1.90655 0.00004 0.00003 0.00002 0.00005 1.90660 A13 1.90659 0.00003 0.00002 -0.00002 0.00000 1.90659 A14 1.90658 0.00003 0.00002 -0.00001 0.00001 1.90659 A15 2.00409 -0.00017 -0.00009 -0.00048 -0.00058 2.00351 A16 1.86140 0.00000 0.00005 0.00042 0.00046 1.86186 A17 1.88995 0.00006 0.00001 0.00008 0.00009 1.89005 A18 1.88995 0.00006 0.00001 0.00008 0.00009 1.89005 A19 1.99175 0.00000 -0.00035 0.00041 0.00006 1.99181 A20 2.21840 0.00001 0.00024 -0.00010 0.00013 2.21854 A21 2.07303 -0.00001 0.00011 -0.00031 -0.00020 2.07284 A22 2.14508 0.00000 0.00006 -0.00001 0.00004 2.14513 A23 2.11448 -0.00002 -0.00007 -0.00010 -0.00017 2.11431 A24 2.02363 0.00002 0.00001 0.00011 0.00012 2.02375 D1 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D5 -2.13557 0.00003 0.00003 0.00021 0.00024 -2.13534 D6 2.13567 -0.00003 -0.00005 -0.00042 -0.00047 2.13521 D7 0.00005 0.00000 -0.00001 -0.00010 -0.00011 -0.00006 D8 1.00600 0.00003 0.00003 0.00025 0.00028 1.00628 D9 -1.00593 -0.00003 -0.00004 -0.00038 -0.00043 -1.00636 D10 -3.14156 0.00000 -0.00001 -0.00006 -0.00007 3.14156 D11 1.01512 0.00002 0.00002 0.00001 0.00003 1.01515 D12 -1.01488 -0.00002 -0.00005 -0.00048 -0.00053 -1.01541 D13 -3.14147 0.00000 -0.00002 -0.00024 -0.00025 3.14146 D14 -3.14142 -0.00001 -0.00003 -0.00029 -0.00033 3.14144 D15 1.11177 -0.00004 -0.00011 -0.00078 -0.00089 1.11088 D16 -1.01483 -0.00002 -0.00007 -0.00054 -0.00061 -1.01544 D17 -1.11154 0.00004 0.00008 0.00032 0.00039 -1.11114 D18 -3.14154 0.00001 0.00000 -0.00017 -0.00017 3.14148 D19 1.01506 0.00002 0.00004 0.00007 0.00011 1.01517 D20 -3.14156 0.00000 -0.00001 -0.00006 -0.00007 3.14156 D21 0.00005 0.00000 -0.00001 -0.00010 -0.00011 -0.00006 D22 -1.00596 -0.00003 -0.00004 -0.00036 -0.00040 -1.00636 D23 2.13565 -0.00003 -0.00004 -0.00040 -0.00044 2.13521 D24 1.00603 0.00003 0.00003 0.00022 0.00025 1.00628 D25 -2.13555 0.00003 0.00002 0.00018 0.00021 -2.13534 D26 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D28 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.571027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0003 ! ! R4 R(4,5) 1.0769 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.514 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.514 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0003 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1502 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7713 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1108 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2876 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 108.2877 -DE/DX = 0.0001 ! ! A9 A(4,6,9) 114.8305 -DE/DX = -0.0002 ! ! A10 A(7,6,8) 106.6466 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2372 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2374 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2393 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2391 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.8259 -DE/DX = -0.0002 ! ! A16 A(10,9,11) 106.6503 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2864 -DE/DX = 0.0001 ! ! A18 A(11,9,12) 108.2864 -DE/DX = 0.0001 ! ! A19 A(9,12,13) 114.1189 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.105 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.776 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9042 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1506 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9452 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0012 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0005 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0005 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.3594 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.3651 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0027 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.6397 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.6358 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0018 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1619 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1486 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0068 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0099 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6995 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1452 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6863 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0032 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1586 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0018 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0027 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6373 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3636 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6412 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3579 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0003 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -180.0004 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0012 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089978 1.988851 -0.002255 2 1 0 -2.690967 2.984452 -0.004246 3 1 0 -4.160620 1.912014 -0.002084 4 6 0 -2.330192 0.913985 -0.000139 5 1 0 -2.801832 -0.054154 0.001779 6 6 0 -0.816945 0.864958 -0.000079 7 1 0 -0.494026 0.300203 -0.870574 8 1 0 -0.493985 0.303577 0.872581 9 6 0 -0.127660 2.236273 -0.002753 10 1 0 -0.450422 2.800992 0.867826 11 1 0 -0.450645 2.797702 -0.875375 12 6 0 1.385530 2.187127 -0.002855 13 1 0 1.857264 3.155216 -0.004710 14 6 0 2.145117 1.112132 -0.000976 15 1 0 1.745906 0.116605 0.000901 16 1 0 3.215780 1.188770 -0.001260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072584 0.000000 3 H 1.073396 1.819343 0.000000 4 C 1.316289 2.101669 2.084835 0.000000 5 H 2.063228 3.040634 2.390007 1.076912 0.000000 6 C 2.535708 2.829176 3.503783 1.514040 2.187360 7 H 3.216283 3.575230 4.098307 2.122708 2.492496 8 H 3.216312 3.575283 4.098331 2.122708 2.492473 9 C 2.972632 2.670266 4.045975 2.568968 3.520976 10 H 2.895492 2.411268 3.913132 2.801374 3.798819 11 H 2.895281 2.410972 3.912927 2.801271 3.798757 12 C 4.479898 4.153741 5.552970 3.927784 4.749459 13 H 5.082875 4.551436 6.144956 4.749518 5.657497 14 C 5.307999 5.185876 6.356267 4.479693 5.082572 15 H 5.185662 5.283032 6.173375 4.153359 4.550943 16 H 6.356312 6.173666 7.411772 5.552775 6.144633 6 7 8 9 10 6 C 0.000000 7 H 1.086732 0.000000 8 H 1.086732 1.743158 0.000000 9 C 1.534805 2.153069 2.153071 0.000000 10 H 2.153098 3.045962 2.497800 1.086734 0.000000 11 H 2.153095 2.497880 3.045962 1.086734 1.743204 12 C 2.568859 2.801098 2.801201 1.513989 2.122648 13 H 3.520895 3.798603 3.798665 2.187324 2.492430 14 C 2.972358 2.894910 2.895121 2.535589 3.216191 15 H 2.669877 2.410492 2.410788 2.829003 3.575101 16 H 4.045705 3.912533 3.912738 3.503692 4.098244 11 12 13 14 15 11 H 0.000000 12 C 2.122648 0.000000 13 H 2.492452 1.076909 0.000000 14 C 3.216162 1.316279 2.063266 0.000000 15 H 3.575049 2.101653 3.040656 1.072589 0.000000 16 H 4.098221 2.084834 2.390082 1.073402 1.819360 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 -2.611912 0.471140 -0.000105 2 1 0 -2.200430 1.461654 -0.000162 3 1 0 -3.683435 0.407755 -0.000161 4 6 0 -1.865685 -0.613185 0.000014 5 1 0 -2.349447 -1.575326 0.000045 6 6 0 -0.353174 -0.681213 0.000095 7 1 0 -0.037286 -1.248314 -0.871453 8 1 0 -0.037377 -1.248271 0.871704 9 6 0 0.353279 0.681340 0.000095 10 1 0 0.037548 1.248404 0.871728 11 1 0 0.037457 1.248447 -0.871476 12 6 0 1.865733 0.613195 0.000014 13 1 0 2.349587 1.575285 0.000046 14 6 0 2.611759 -0.471256 -0.000105 15 1 0 2.200077 -1.461693 -0.000162 16 1 0 3.683300 -0.408071 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3651051 1.6758346 1.4867970 ********************************************************************** 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 -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15611 Alpha occ. eigenvalues -- -11.15608 -1.10123 -1.05060 -0.97109 -0.88855 Alpha occ. eigenvalues -- -0.76699 -0.72461 -0.66167 -0.62853 -0.62769 Alpha occ. eigenvalues -- -0.57911 -0.57496 -0.51283 -0.49858 -0.48695 Alpha occ. eigenvalues -- -0.45710 -0.36703 -0.35817 Alpha virt. eigenvalues -- 0.19338 0.19662 0.27676 0.28658 0.30992 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34756 0.36331 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40726 0.40768 0.52222 0.52836 Alpha virt. eigenvalues -- 0.58777 0.63470 0.89146 0.89309 0.92642 Alpha virt. eigenvalues -- 0.95005 0.98931 0.99532 1.06347 1.08503 Alpha virt. eigenvalues -- 1.08910 1.09259 1.11359 1.12406 1.12945 Alpha virt. eigenvalues -- 1.19943 1.26720 1.27496 1.32668 1.34244 Alpha virt. eigenvalues -- 1.35920 1.39647 1.39902 1.43171 1.46092 Alpha virt. eigenvalues -- 1.48564 1.51022 1.51789 1.63349 1.65230 Alpha virt. eigenvalues -- 1.73441 1.75676 2.00400 2.02926 2.21532 Alpha virt. eigenvalues -- 2.71081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208879 0.399114 0.397397 0.547278 -0.044726 -0.070167 2 H 0.399114 0.465881 -0.022289 -0.051231 0.002248 -0.002798 3 H 0.397397 -0.022289 0.465043 -0.051211 -0.002739 0.002533 4 C 0.547278 -0.051231 -0.051211 5.232593 0.404355 0.277250 5 H -0.044726 0.002248 -0.002739 0.404355 0.462475 -0.042506 6 C -0.070167 -0.002798 0.002533 0.277250 -0.042506 5.432880 7 H 0.000962 0.000053 -0.000051 -0.048100 -0.000714 0.384231 8 H 0.000962 0.000052 -0.000051 -0.048100 -0.000714 0.384231 9 C -0.005735 0.000775 0.000056 -0.068807 0.002373 0.253866 10 H 0.000901 0.000416 -0.000017 -0.000250 -0.000004 -0.043989 11 H 0.000900 0.000417 -0.000017 -0.000251 -0.000004 -0.043991 12 C 0.000025 0.000024 0.000000 0.003213 -0.000038 -0.068824 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002373 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005746 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000773 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000962 0.000962 -0.005735 0.000901 0.000900 0.000025 2 H 0.000053 0.000052 0.000775 0.000416 0.000417 0.000024 3 H -0.000051 -0.000051 0.000056 -0.000017 -0.000017 0.000000 4 C -0.048100 -0.048100 -0.068807 -0.000250 -0.000251 0.003213 5 H -0.000714 -0.000714 0.002373 -0.000004 -0.000004 -0.000038 6 C 0.384231 0.384231 0.253866 -0.043989 -0.043991 -0.068824 7 H 0.508727 -0.029597 -0.043996 0.003390 -0.002969 -0.000251 8 H -0.029597 0.508726 -0.043994 -0.002970 0.003390 -0.000250 9 C -0.043996 -0.043994 5.432908 0.384234 0.384234 0.277225 10 H 0.003390 -0.002970 0.384234 0.508720 -0.029588 -0.048109 11 H -0.002969 0.003390 0.384234 -0.029588 0.508721 -0.048109 12 C -0.000251 -0.000250 0.277225 -0.048109 -0.048109 5.232662 13 H -0.000004 -0.000004 -0.042507 -0.000715 -0.000714 0.404358 14 C 0.000900 0.000900 -0.070191 0.000963 0.000963 0.547273 15 H 0.000417 0.000416 -0.002799 0.000053 0.000053 -0.051235 16 H -0.000017 -0.000017 0.002533 -0.000051 -0.000051 -0.051210 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002373 -0.005746 0.000773 0.000057 7 H -0.000004 0.000900 0.000417 -0.000017 8 H -0.000004 0.000900 0.000416 -0.000017 9 C -0.042507 -0.070191 -0.002799 0.002533 10 H -0.000715 0.000963 0.000053 -0.000051 11 H -0.000714 0.000963 0.000053 -0.000051 12 C 0.404358 0.547273 -0.051235 -0.051210 13 H 0.462453 -0.044714 0.002248 -0.002739 14 C -0.044714 5.208896 0.399121 0.397395 15 H 0.002248 0.399121 0.465878 -0.022287 16 H -0.002739 0.397395 -0.022287 0.465041 Mulliken atomic charges: 1 1 C -0.435786 2 H 0.207334 3 H 0.211347 4 C -0.196750 5 H 0.219987 6 C -0.460173 7 H 0.227019 8 H 0.227019 9 C -0.460176 10 H 0.227018 11 H 0.227018 12 C -0.196754 13 H 0.219996 14 C -0.435782 15 H 0.207337 16 H 0.211346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017104 4 C 0.023237 6 C -0.006135 9 C -0.006141 12 C 0.023242 14 C -0.017099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.2937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3093 YY= -35.9375 ZZ= -42.4121 XY= 0.3905 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5770 YY= 2.9488 ZZ= -3.5258 XY= 0.3905 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0003 ZZZ= 0.0010 XYY= 0.0004 XXY= 0.0004 XXZ= -0.0019 XZZ= 0.0004 YZZ= 0.0004 YYZ= -0.0002 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.6505 YYYY= -164.3459 ZZZZ= -56.6979 XXXY= -0.1538 XXXZ= 0.0000 YYYX= 3.2447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.3440 XXZZ= -184.6680 YYZZ= -37.7058 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1466 N-N= 2.171783958696D+02 E-N=-9.725033402707D+02 KE= 2.312763509681D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-3.0899776692,1. 988850806,-0.0022551089|H,-2.6909674748,2.9844522904,-0.0042462973|H,- 4.1606202449,1.9120138581,-0.0020835987|C,-2.3301915562,0.9139845715,- 0.0001390823|H,-2.8018320056,-0.0541536253,0.0017791099|C,-0.816945256 6,0.8649576093,-0.0000788069|H,-0.4940259534,0.3002027898,-0.870573595 4|H,-0.4939854111,0.3035772593,0.8725808872|C,-0.127660269,2.236272861 5,-0.0027527476|H,-0.4504215618,2.8009923659,0.8678260093|H,-0.4506453 016,2.7977016298,-0.8753746022|C,1.3855304486,2.1871270305,-0.00285476 14|H,1.857263857,3.1552162962,-0.0047096942|C,2.1451171914,1.112132203 9,-0.0009755892|H,1.7459063458,0.1166052372,0.0009006371|H,3.215779811 4,1.188769596,-0.0012595492||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6890703|RMSD=2.079e-009|RMSF=9.925e-005|Dipole=0.000036,0.0000171,0. 0000045|Quadrupole=0.4219884,2.1993345,-2.6213229,0.2680599,-0.000742, -0.0092368|PG=C01 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:20:50 2012.