Entering Link 1 = C:\G09W\l1.exe PID= 2112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\kh aiming_chair_ts_opt+freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- khaiming_chair_ts_opt+freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4135 1.81022 -0.76563 H 0.14291 1.82514 0.27531 C 0.4389 3.02006 -1.4466 C 0.71443 0.58239 -1.34005 H 0.70175 3.06609 -2.4869 H 0.19764 3.94262 -0.95634 H 0.99104 0.50663 -2.37502 H 0.68001 -0.32497 -0.76979 C -1.46211 1.52507 -2.15634 H -1.18524 1.51859 -3.19572 C -1.46468 0.31336 -1.47823 C -1.79343 2.74459 -1.58096 H -1.73245 0.25909 -0.43958 H -1.20025 -0.60248 -1.96913 H -2.07763 2.81178 -0.54744 H -1.77579 3.65383 -2.14898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3523 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5052 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5315 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.6679 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.6938 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.8186 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.8356 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(3,9) 2.5204 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.8199 calculate D2E/DX2 analytically ! ! R15 R(3,12) 2.2533 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.6804 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.4083 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(4,9) 2.5084 calculate D2E/DX2 analytically ! ! R21 R(4,10) 2.8158 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R23 R(4,13) 2.6273 calculate D2E/DX2 analytically ! ! R24 R(4,14) 2.3379 calculate D2E/DX2 analytically ! ! R25 R(5,9) 2.677 calculate D2E/DX2 analytically ! ! R26 R(5,12) 2.6739 calculate D2E/DX2 analytically ! ! R27 R(6,12) 2.4062 calculate D2E/DX2 analytically ! ! R28 R(7,9) 2.6651 calculate D2E/DX2 analytically ! ! R29 R(7,11) 2.6215 calculate D2E/DX2 analytically ! ! R30 R(8,11) 2.3471 calculate D2E/DX2 analytically ! ! R31 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R33 R(9,12) 1.3886 calculate D2E/DX2 analytically ! ! R34 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R35 R(11,14) 1.0722 calculate D2E/DX2 analytically ! ! R36 R(12,15) 1.074 calculate D2E/DX2 analytically ! ! R37 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8474 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8474 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 121.1217 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 121.4207 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 117.4576 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 121.1217 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 121.4207 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 117.4576 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8474 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.8474 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 124.3053 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 121.1217 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 121.4207 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.4576 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 121.1217 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 121.4207 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -180.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -180.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413500 1.810220 -0.765630 2 1 0 0.142912 1.825137 0.275311 3 6 0 0.438900 3.020058 -1.446601 4 6 0 0.714431 0.582393 -1.340046 5 1 0 0.701746 3.066086 -2.486903 6 1 0 0.197643 3.942615 -0.956337 7 1 0 0.991043 0.506627 -2.375025 8 1 0 0.680012 -0.324967 -0.769794 9 6 0 -1.462107 1.525068 -2.156343 10 1 0 -1.185244 1.518589 -3.195720 11 6 0 -1.464681 0.313364 -1.478229 12 6 0 -1.793431 2.744588 -1.580957 13 1 0 -1.732453 0.259087 -0.439582 14 1 0 -1.200253 -0.602478 -1.969133 15 1 0 -2.077628 2.811783 -0.547442 16 1 0 -1.775791 3.653828 -2.148976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 C 1.388551 2.116701 0.000000 4 C 1.388551 2.116701 2.455500 0.000000 5 H 2.150132 3.079298 1.073981 2.735721 0.000000 6 H 2.151760 2.450238 1.072229 3.421315 1.834409 7 H 2.150132 3.079298 2.735721 1.073981 2.578185 8 H 2.151760 2.450238 3.421315 1.072229 3.801076 9 C 2.352295 2.929005 2.520427 2.508444 2.676987 10 H 2.923417 3.729078 2.819871 2.815804 2.541240 11 C 2.505183 2.818638 3.309201 2.200000 3.645313 12 C 2.531470 2.835585 2.253272 3.320014 2.673950 13 H 2.667852 2.545698 3.654014 2.627280 4.242180 14 H 3.142249 3.568604 4.010315 2.337880 4.164619 15 H 2.693780 2.565384 2.680444 3.659781 3.398691 16 H 3.178919 3.592033 2.408287 4.035998 2.568622 6 7 8 9 10 6 H 0.000000 7 H 3.801076 0.000000 8 H 4.298806 1.834409 0.000000 9 C 3.168488 2.665143 3.151796 0.000000 10 H 3.578144 2.536500 3.572533 1.075638 0.000000 11 C 4.025812 2.621483 2.347137 1.388551 2.116701 12 C 2.406200 3.659551 4.024683 1.388551 2.116701 13 H 4.190547 3.350320 2.504025 2.150132 3.079298 14 H 4.861866 2.489305 2.247403 2.151760 2.450238 15 H 2.573487 4.250947 4.182490 2.150132 3.079298 16 H 2.323839 4.196587 4.874825 2.151760 2.450238 11 12 13 14 15 11 C 0.000000 12 C 2.455500 0.000000 13 H 1.073981 2.735721 0.000000 14 H 1.072229 3.421315 1.834409 0.000000 15 H 2.735721 1.073981 2.578185 3.801076 0.000000 16 H 3.421315 1.072229 3.801076 4.298806 1.834409 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 0.033439 1.085385 0.455599 2 1 0 0.029279 1.069118 1.531107 3 6 0 -1.190848 1.143415 -0.196955 4 6 0 1.262744 1.046972 -0.188921 5 1 0 -1.247995 1.162039 -1.269253 6 1 0 -2.113904 1.171328 0.347897 7 1 0 1.328187 1.060777 -1.260818 8 1 0 2.181562 1.002487 0.361960 9 6 0 -0.036496 -1.082155 -0.455540 10 1 0 -0.039642 -1.058168 -1.530907 11 6 0 1.192935 -1.119232 0.188817 12 6 0 -1.262134 -1.074005 0.197007 13 1 0 1.257403 -1.144272 1.260569 14 1 0 2.112825 -1.123990 -0.362052 15 1 0 -1.320331 -1.096785 1.269169 16 1 0 -2.185228 -1.044810 -0.347713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3600516 4.3323898 2.5827175 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 233.3964625764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.534660758 A.U. after 13 cycles Convg = 0.4005D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.85D-02 1.70D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 6.45D-03 3.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.26D-05 2.97D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.53D-07 1.38D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.23D-09 1.20D-05. 6 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.48D-11 8.13D-07. Inverted reduced A of dimension 230 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17213 -11.17110 -11.16894 -11.16807 -11.15536 Alpha occ. eigenvalues -- -11.15463 -1.10826 -1.02278 -0.95454 -0.87139 Alpha occ. eigenvalues -- -0.76398 -0.76110 -0.64991 -0.63648 -0.61316 Alpha occ. eigenvalues -- -0.58646 -0.54708 -0.51404 -0.51323 -0.49648 Alpha occ. eigenvalues -- -0.49466 -0.27658 -0.26778 Alpha virt. eigenvalues -- 0.12590 0.20197 0.26322 0.26499 0.27259 Alpha virt. eigenvalues -- 0.30218 0.31910 0.33614 0.36946 0.37377 Alpha virt. eigenvalues -- 0.38107 0.38146 0.43721 0.52658 0.55279 Alpha virt. eigenvalues -- 0.56976 0.62132 0.87716 0.88184 0.92141 Alpha virt. eigenvalues -- 0.94622 0.96643 1.01732 1.03710 1.06787 Alpha virt. eigenvalues -- 1.07199 1.08825 1.09949 1.14276 1.17751 Alpha virt. eigenvalues -- 1.23150 1.29387 1.29824 1.33025 1.35057 Alpha virt. eigenvalues -- 1.35183 1.38559 1.41500 1.41988 1.42804 Alpha virt. eigenvalues -- 1.47618 1.54822 1.58186 1.66625 1.75586 Alpha virt. eigenvalues -- 1.82955 1.83610 2.09984 2.21462 2.33546 Alpha virt. eigenvalues -- 2.58156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437441 0.405802 0.488880 0.467724 -0.052484 -0.046143 2 H 0.405802 0.448534 -0.037628 -0.038892 0.001857 -0.001362 3 C 0.488880 -0.037628 5.355210 -0.093551 0.397794 0.394038 4 C 0.467724 -0.038892 -0.093551 5.378017 0.001676 0.002438 5 H -0.052484 0.001857 0.397794 0.001676 0.464394 -0.020629 6 H -0.046143 -0.001362 0.394038 0.002438 -0.020629 0.452354 7 H -0.051589 0.001848 0.001790 0.397379 0.001428 0.000012 8 H -0.045912 -0.001318 0.002437 0.393787 0.000011 -0.000044 9 C -0.191231 0.000417 -0.078994 -0.081591 -0.000877 0.000228 10 H 0.000381 0.000039 0.000576 0.000552 0.000567 0.000048 11 C -0.082687 0.000583 -0.017696 0.037721 0.000409 0.000056 12 C -0.077364 0.000647 0.023554 -0.016954 -0.006287 -0.006963 13 H -0.000868 0.000610 0.000412 -0.007916 0.000001 -0.000001 14 H 0.000367 0.000052 0.000078 -0.010414 -0.000001 0.000000 15 H -0.000691 0.000556 -0.006034 0.000384 0.000291 -0.000111 16 H 0.000284 0.000044 -0.007012 0.000052 -0.000108 -0.001599 7 8 9 10 11 12 1 C -0.051589 -0.045912 -0.191231 0.000381 -0.082687 -0.077364 2 H 0.001848 -0.001318 0.000417 0.000039 0.000583 0.000647 3 C 0.001790 0.002437 -0.078994 0.000576 -0.017696 0.023554 4 C 0.397379 0.393787 -0.081591 0.000552 0.037721 -0.016954 5 H 0.001428 0.000011 -0.000877 0.000567 0.000409 -0.006287 6 H 0.000012 -0.000044 0.000228 0.000048 0.000056 -0.006963 7 H 0.460967 -0.020175 -0.000926 0.000634 -0.008119 0.000400 8 H -0.020175 0.451217 0.000444 0.000052 -0.010126 0.000067 9 C -0.000926 0.000444 5.438782 0.405777 0.468098 0.488449 10 H 0.000634 0.000052 0.405777 0.448599 -0.038867 -0.037728 11 C -0.008119 -0.010126 0.468098 -0.038867 5.379473 -0.093292 12 C 0.000400 0.000067 0.488449 -0.037728 -0.093292 5.351706 13 H 0.000390 -0.000187 -0.051628 0.001849 0.397514 0.001760 14 H -0.000217 -0.002183 -0.046011 -0.001312 0.394007 0.002437 15 H 0.000002 -0.000001 -0.052389 0.001857 0.001663 0.397621 16 H -0.000001 0.000000 -0.046247 -0.001352 0.002437 0.393971 13 14 15 16 1 C -0.000868 0.000367 -0.000691 0.000284 2 H 0.000610 0.000052 0.000556 0.000044 3 C 0.000412 0.000078 -0.006034 -0.007012 4 C -0.007916 -0.010414 0.000384 0.000052 5 H 0.000001 -0.000001 0.000291 -0.000108 6 H -0.000001 0.000000 -0.000111 -0.001599 7 H 0.000390 -0.000217 0.000002 -0.000001 8 H -0.000187 -0.002183 -0.000001 0.000000 9 C -0.051628 -0.046011 -0.052389 -0.046247 10 H 0.001849 -0.001312 0.001857 -0.001352 11 C 0.397514 0.394007 0.001663 0.002437 12 C 0.001760 0.002437 0.397621 0.393971 13 H 0.461025 -0.020153 0.001434 0.000012 14 H -0.020153 0.451701 0.000011 -0.000044 15 H 0.001434 0.000011 0.463815 -0.020630 16 H 0.000012 -0.000044 -0.020630 0.452448 Mulliken atomic charges: 1 1 C -0.251911 2 H 0.218212 3 C -0.423852 4 C -0.430410 5 H 0.211956 6 H 0.227677 7 H 0.216177 8 H 0.231930 9 C -0.252303 10 H 0.218326 11 C -0.431176 12 C -0.422025 13 H 0.215746 14 H 0.231683 15 H 0.212223 16 H 0.227745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033699 3 C 0.015782 4 C 0.017698 9 C -0.033977 11 C 0.016253 12 C 0.017943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.463776 2 H 0.429642 3 C -0.869845 4 C -0.861288 5 H 0.389634 6 H 0.494768 7 H 0.390841 8 H 0.489400 9 C -0.461600 10 H 0.428478 11 C -0.862703 12 C -0.869151 13 H 0.391869 14 H 0.487057 15 H 0.391591 16 H 0.495081 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034134 2 H 0.000000 3 C 0.014557 4 C 0.018953 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.033121 10 H 0.000000 11 C 0.016223 12 C 0.017521 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 556.9523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0803 Y= -0.0031 Z= 0.0013 Tot= 0.0804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0817 YY= -48.1409 ZZ= -35.6463 XY= -0.3410 XZ= -0.0350 YZ= -0.9348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5412 YY= -8.5179 ZZ= 3.9767 XY= -0.3410 XZ= -0.0350 YZ= -0.9348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1089 YYY= -0.0023 ZZZ= 0.0062 XYY= -0.1408 XXY= 0.0072 XXZ= 0.0058 XZZ= 0.0691 YZZ= -0.0081 YYZ= 0.0819 XYZ= -0.0329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5846 YYYY= -384.3946 ZZZZ= -91.9596 XXXY= -1.5080 XXXZ= 0.1182 YYYX= -1.3640 YYYZ= -3.8782 ZZZX= -0.0881 ZZZY= -2.4140 XXYY= -116.9649 XXZZ= -69.4339 YYZZ= -70.6678 XXYZ= 1.2787 YYXZ= -0.2072 ZZXY= -0.1605 N-N= 2.333964625764D+02 E-N=-1.004999771774D+03 KE= 2.312738241970D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.027 -0.508 64.309 -0.285 -8.623 50.912 Calling FoFJK, ICntrl= 100147 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 0.108600242 0.021905294 0.018666095 2 1 -0.000786027 -0.000183191 -0.001305168 3 6 -0.019406497 -0.027458090 0.026068857 4 6 -0.031255403 0.016490061 0.020063720 5 1 0.003016842 0.001073469 0.002157215 6 1 0.011431562 0.000203045 0.003050536 7 1 0.004056114 -0.000060463 0.002488706 8 1 0.014462434 0.002966559 0.003714602 9 6 -0.110809150 -0.007125828 -0.019618455 10 1 0.000741970 0.000127636 0.001331569 11 6 0.026219955 0.021385163 -0.021617187 12 6 0.026343490 -0.024327616 -0.023556906 13 1 -0.003660304 -0.001218515 -0.002396626 14 1 -0.015015043 -0.001019164 -0.003968275 15 1 -0.002924354 0.000070495 -0.002116940 16 1 -0.011015831 -0.002828855 -0.002961742 ------------------------------------------------------------------- Cartesian Forces: Max 0.110809150 RMS 0.026251605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038822568 RMS 0.011726428 Search for a saddle point. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05089 -0.00069 0.00524 0.01077 0.01224 Eigenvalues --- 0.01282 0.01578 0.01872 0.01906 0.01990 Eigenvalues --- 0.02187 0.02251 0.02374 0.02441 0.02625 Eigenvalues --- 0.04703 0.07201 0.08774 0.09667 0.10751 Eigenvalues --- 0.10767 0.12129 0.12204 0.12429 0.12438 Eigenvalues --- 0.14050 0.16346 0.17538 0.26187 0.32914 Eigenvalues --- 0.33538 0.34893 0.36995 0.37953 0.38184 Eigenvalues --- 0.38881 0.39079 0.39458 0.39796 0.42815 Eigenvalues --- 0.43280 0.514741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D10 D8 1 0.36434 -0.34527 0.21958 0.21726 0.21660 D6 R23 D2 D14 D4 1 0.21627 0.20754 0.20708 0.20696 0.20675 RFO step: Lambda0=4.896985429D-04 Lambda=-5.67571230D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.02423934 RMS(Int)= 0.00059724 Iteration 2 RMS(Cart)= 0.00052541 RMS(Int)= 0.00033694 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00797 0.00000 -0.00495 -0.00492 2.02774 R2 2.62398 -0.03873 0.00000 -0.01026 -0.01038 2.61360 R3 2.62398 -0.03148 0.00000 -0.01227 -0.01242 2.61156 R4 4.44519 0.03794 0.00000 0.11061 0.11030 4.55549 R5 4.73411 0.00841 0.00000 0.01833 0.01855 4.75266 R6 4.78379 0.00691 0.00000 0.01285 0.01306 4.79685 R7 5.04151 0.00344 0.00000 -0.01544 -0.01518 5.02633 R8 5.09051 0.00202 0.00000 -0.01725 -0.01700 5.07351 R9 5.32645 0.00750 0.00000 0.05913 0.05911 5.38556 R10 5.35848 0.00745 0.00000 0.05991 0.05988 5.41836 R11 2.02953 0.00310 0.00000 0.00137 0.00141 2.03094 R12 2.02622 -0.00493 0.00000 -0.00153 -0.00144 2.02478 R13 4.76292 0.00735 0.00000 0.01472 0.01493 4.77785 R14 5.32878 0.00774 0.00000 0.06203 0.06198 5.39077 R15 4.25807 0.00272 0.00000 -0.07239 -0.07219 4.18587 R16 5.06530 -0.00923 0.00000 -0.08471 -0.08495 4.98036 R17 4.55100 0.01080 0.00000 0.00406 0.00385 4.55485 R18 2.02953 0.00272 0.00000 0.00090 0.00094 2.03047 R19 2.02622 -0.00492 0.00000 -0.00156 -0.00147 2.02475 R20 4.74027 0.00815 0.00000 0.01733 0.01754 4.75781 R21 5.32110 0.00740 0.00000 0.05873 0.05871 5.37981 R22 4.15740 0.00054 0.00000 -0.05123 -0.05109 4.10631 R23 4.96484 -0.00942 0.00000 -0.06499 -0.06521 4.89963 R24 4.41795 0.01116 0.00000 0.01729 0.01707 4.43502 R25 5.05877 0.00229 0.00000 -0.01526 -0.01500 5.04377 R26 5.05303 -0.00923 0.00000 -0.08391 -0.08415 4.96888 R27 4.54706 0.01089 0.00000 0.00495 0.00473 4.55179 R28 5.03639 0.00338 0.00000 -0.01565 -0.01538 5.02101 R29 4.95389 -0.00924 0.00000 -0.06412 -0.06434 4.88954 R30 4.43545 0.01084 0.00000 0.01550 0.01528 4.45073 R31 2.03266 -0.00802 0.00000 -0.00495 -0.00492 2.02774 R32 2.62398 -0.03143 0.00000 -0.01234 -0.01248 2.61150 R33 2.62398 -0.03882 0.00000 -0.01029 -0.01041 2.61357 R34 2.02953 0.00283 0.00000 0.00095 0.00099 2.03052 R35 2.02622 -0.00497 0.00000 -0.00164 -0.00155 2.02467 R36 2.02953 0.00327 0.00000 0.00145 0.00150 2.03103 R37 2.02622 -0.00493 0.00000 -0.00150 -0.00141 2.02481 A1 2.05682 0.00009 0.00000 0.00413 0.00407 2.06090 A2 2.05682 -0.00025 0.00000 0.00442 0.00436 2.06119 A3 2.16954 0.00015 0.00000 -0.00855 -0.00942 2.16012 A4 2.11397 0.00110 0.00000 -0.00272 -0.00362 2.11036 A5 2.11919 -0.00297 0.00000 0.00360 0.00300 2.12219 A6 2.05002 0.00188 0.00000 -0.00089 -0.00154 2.04848 A7 2.11397 0.00013 0.00000 -0.00150 -0.00220 2.11177 A8 2.11919 -0.00228 0.00000 0.00223 0.00181 2.12100 A9 2.05002 0.00215 0.00000 -0.00073 -0.00119 2.04883 A10 2.05682 -0.00025 0.00000 0.00449 0.00442 2.06125 A11 2.05682 -0.00015 0.00000 0.00382 0.00378 2.06060 A12 2.16954 0.00040 0.00000 -0.00831 -0.00919 2.16034 A13 2.11397 0.00008 0.00000 -0.00158 -0.00228 2.11170 A14 2.11919 -0.00231 0.00000 0.00228 0.00187 2.12106 A15 2.05002 0.00224 0.00000 -0.00071 -0.00117 2.04886 A16 2.11397 0.00123 0.00000 -0.00252 -0.00340 2.11057 A17 2.11919 -0.00308 0.00000 0.00350 0.00289 2.12208 A18 2.05002 0.00185 0.00000 -0.00098 -0.00163 2.04839 D1 3.14159 0.00014 0.00000 -0.02112 -0.02120 3.12039 D2 0.00000 0.00976 0.00000 0.05124 0.05128 0.05128 D3 0.00000 -0.01636 0.00000 -0.06991 -0.06976 -0.06976 D4 3.14159 -0.00673 0.00000 0.00245 0.00272 -3.13887 D5 -3.14159 -0.00012 0.00000 0.01863 0.01870 -3.12289 D6 0.00000 -0.01274 0.00000 -0.04323 -0.04328 -0.04328 D7 0.00000 0.01638 0.00000 0.06742 0.06726 0.06726 D8 3.14159 0.00375 0.00000 0.00557 0.00529 -3.13631 D9 3.14159 -0.00026 0.00000 0.01810 0.01817 -3.12342 D10 0.00000 -0.01276 0.00000 -0.04367 -0.04372 -0.04372 D11 0.00000 0.01625 0.00000 0.06725 0.06709 0.06709 D12 3.14159 0.00374 0.00000 0.00548 0.00520 -3.13639 D13 3.14159 0.00018 0.00000 -0.02081 -0.02090 3.12069 D14 0.00000 0.00980 0.00000 0.05128 0.05130 0.05130 D15 0.00000 -0.01632 0.00000 -0.06996 -0.06981 -0.06981 D16 3.14159 -0.00671 0.00000 0.00213 0.00240 -3.13920 Item Value Threshold Converged? Maximum Force 0.038823 0.000450 NO RMS Force 0.011726 0.000300 NO Maximum Displacement 0.066552 0.001800 NO RMS Displacement 0.024300 0.001200 NO Predicted change in Energy=-1.692908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432270 1.812480 -0.742304 2 1 0 0.178130 1.827627 0.300090 3 6 0 0.419991 3.010732 -1.432872 4 6 0 0.698929 0.590218 -1.329533 5 1 0 0.685720 3.051064 -2.473451 6 1 0 0.211009 3.939661 -0.941489 7 1 0 0.974727 0.522632 -2.365809 8 1 0 0.694257 -0.317622 -0.760491 9 6 0 -1.480843 1.520215 -2.179619 10 1 0 -1.220182 1.510039 -3.220462 11 6 0 -1.451631 0.323258 -1.489539 12 6 0 -1.772408 2.738645 -1.593770 13 1 0 -1.719976 0.277198 -0.450102 14 1 0 -1.216466 -0.600192 -1.979286 15 1 0 -2.057579 2.800021 -0.559336 16 1 0 -1.787349 3.646022 -2.163436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073033 0.000000 3 C 1.383056 2.112200 0.000000 4 C 1.381980 2.111417 2.438724 0.000000 5 H 2.143641 3.073593 1.074730 2.713758 0.000000 6 H 2.147913 2.450160 1.071466 3.406965 1.833538 7 H 2.143301 3.073207 2.714544 1.074478 2.547171 8 H 2.146230 2.448125 3.406650 1.071450 3.779200 9 C 2.410663 2.999275 2.528329 2.517727 2.669051 10 H 2.993883 3.801371 2.852670 2.846870 2.562274 11 C 2.515000 2.849916 3.275469 2.172965 3.602399 12 C 2.538381 2.867273 2.215069 3.285280 2.629417 13 H 2.659819 2.563089 3.607978 2.592774 4.192331 14 H 3.173238 3.610368 4.001916 2.346911 4.146586 15 H 2.684783 2.585064 2.635491 3.615905 3.354481 16 H 3.210638 3.638492 2.410324 4.026774 2.562450 6 7 8 9 10 6 H 0.000000 7 H 3.779953 0.000000 8 H 4.288444 1.833505 0.000000 9 C 3.201414 2.657003 3.181608 0.000000 10 H 3.625616 2.554022 3.613430 1.073033 0.000000 11 C 4.017848 2.587434 2.355223 1.381944 2.111424 12 C 2.408703 3.612964 4.014917 1.383041 2.112002 13 H 4.169388 3.315358 2.505728 2.143246 3.073204 14 H 4.870829 2.492280 2.283893 2.146195 2.448184 15 H 2.567355 4.200563 4.163264 2.143793 3.073578 16 H 2.360680 4.174396 4.882325 2.147851 2.449776 11 12 13 14 15 11 C 0.000000 12 C 2.438823 0.000000 13 H 1.074504 2.714672 0.000000 14 H 1.071408 3.406688 1.833504 0.000000 15 H 2.714186 1.074777 2.547655 3.779574 0.000000 16 H 3.406993 1.071482 3.780082 4.288373 1.833543 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 -0.037035 1.122831 -0.440380 2 1 0 -0.036077 1.154849 -1.512935 3 6 0 1.182479 1.122722 0.212022 4 6 0 -1.254415 1.028403 0.206875 5 1 0 1.234433 1.111077 1.285432 6 1 0 2.106382 1.200217 -0.325040 7 1 0 -1.310734 1.010219 1.279722 8 1 0 -2.178555 1.027122 -0.335314 9 6 0 0.037542 -1.119907 0.440451 10 1 0 0.040423 -1.144518 1.513198 11 6 0 -1.183240 -1.103596 -0.207002 12 6 0 1.254992 -1.050165 -0.212047 13 1 0 -1.240394 -1.095655 -1.279955 14 1 0 -2.105794 -1.154859 0.335382 15 1 0 1.306698 -1.042378 -1.285551 16 1 0 2.181684 -1.067795 0.325545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4009607 4.3337311 2.5975788 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 233.9135064019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.551529930 A.U. after 14 cycles Convg = 0.4656D-08 -V/T = 2.0009 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 0.096179423 0.018847404 0.017697182 2 1 -0.000359085 -0.000016486 0.001018148 3 6 -0.020110822 -0.020821355 0.022013573 4 6 -0.028827501 0.011264305 0.017621412 5 1 0.002514642 0.001387195 0.002612385 6 1 0.010505362 0.000788040 0.002805128 7 1 0.003773369 -0.000404364 0.002809289 8 1 0.013297924 0.002061680 0.003303169 9 6 -0.098011508 -0.006975690 -0.018494294 10 1 0.000325330 -0.000031182 -0.001009947 11 6 0.025149179 0.015988343 -0.018714146 12 6 0.025283444 -0.017403234 -0.020067044 13 1 -0.003312592 -0.001512489 -0.002706103 14 1 -0.013656281 -0.001593251 -0.003483586 15 1 -0.002490603 0.000446632 -0.002635073 16 1 -0.010260281 -0.002025547 -0.002770092 ------------------------------------------------------------------- Cartesian Forces: Max 0.098011508 RMS 0.023180739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032220209 RMS 0.009692645 Search for a saddle point. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05086 0.00027 0.00524 0.01076 0.01224 Eigenvalues --- 0.01282 0.01578 0.01870 0.01908 0.01990 Eigenvalues --- 0.02186 0.02268 0.02374 0.02449 0.02624 Eigenvalues --- 0.04700 0.07194 0.08765 0.09658 0.10740 Eigenvalues --- 0.10758 0.12109 0.12189 0.12387 0.12411 Eigenvalues --- 0.14036 0.16318 0.17530 0.26183 0.32906 Eigenvalues --- 0.33531 0.34888 0.36981 0.37929 0.38160 Eigenvalues --- 0.38876 0.39073 0.39440 0.39784 0.42811 Eigenvalues --- 0.43258 0.515531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D10 D8 1 0.36486 -0.34530 0.21911 0.21656 0.21618 D6 R23 D4 R29 D2 1 0.21558 0.20808 0.20674 0.20672 0.20599 RFO step: Lambda0=2.983703623D-04 Lambda=-4.96239096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02310384 RMS(Int)= 0.00061995 Iteration 2 RMS(Cart)= 0.00052534 RMS(Int)= 0.00038565 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00038565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02774 -0.00620 0.00000 -0.00483 -0.00485 2.02289 R2 2.61360 -0.02937 0.00000 -0.01115 -0.01122 2.60237 R3 2.61156 -0.02366 0.00000 -0.01345 -0.01356 2.59800 R4 4.55549 0.03222 0.00000 0.12477 0.12435 4.67984 R5 4.75266 0.00778 0.00000 0.03691 0.03705 4.78971 R6 4.79685 0.00647 0.00000 0.02946 0.02954 4.82638 R7 5.02633 0.00325 0.00000 0.01309 0.01333 5.03965 R8 5.07351 0.00203 0.00000 0.01181 0.01203 5.08554 R9 5.38556 0.00763 0.00000 0.05672 0.05674 5.44230 R10 5.41836 0.00756 0.00000 0.05475 0.05478 5.47314 R11 2.03094 0.00239 0.00000 0.00167 0.00172 2.03267 R12 2.02478 -0.00376 0.00000 -0.00122 -0.00116 2.02362 R13 4.77785 0.00686 0.00000 0.03138 0.03145 4.80930 R14 5.39077 0.00783 0.00000 0.05674 0.05675 5.44752 R15 4.18587 0.00092 0.00000 -0.05436 -0.05411 4.13177 R16 4.98036 -0.00897 0.00000 -0.06068 -0.06090 4.91945 R17 4.55485 0.00920 0.00000 0.02127 0.02113 4.57599 R18 2.03047 0.00211 0.00000 0.00114 0.00118 2.03164 R19 2.02475 -0.00377 0.00000 -0.00131 -0.00124 2.02350 R20 4.75781 0.00753 0.00000 0.03568 0.03582 4.79363 R21 5.37981 0.00753 0.00000 0.05608 0.05609 5.43590 R22 4.10631 -0.00066 0.00000 -0.03014 -0.02995 4.07636 R23 4.89963 -0.00884 0.00000 -0.04161 -0.04181 4.85783 R24 4.43502 0.00984 0.00000 0.03732 0.03717 4.47219 R25 5.04377 0.00230 0.00000 0.01365 0.01388 5.05766 R26 4.96888 -0.00894 0.00000 -0.06011 -0.06033 4.90854 R27 4.55179 0.00930 0.00000 0.02219 0.02204 4.57383 R28 5.02101 0.00319 0.00000 0.01272 0.01296 5.03397 R29 4.88954 -0.00867 0.00000 -0.04069 -0.04089 4.84865 R30 4.45073 0.00952 0.00000 0.03550 0.03534 4.48607 R31 2.02774 -0.00624 0.00000 -0.00483 -0.00484 2.02290 R32 2.61150 -0.02362 0.00000 -0.01350 -0.01361 2.59789 R33 2.61357 -0.02946 0.00000 -0.01120 -0.01128 2.60229 R34 2.03052 0.00220 0.00000 0.00119 0.00123 2.03174 R35 2.02467 -0.00382 0.00000 -0.00139 -0.00132 2.02334 R36 2.03103 0.00253 0.00000 0.00178 0.00183 2.03287 R37 2.02481 -0.00375 0.00000 -0.00118 -0.00113 2.02368 A1 2.06090 0.00008 0.00000 0.00213 0.00183 2.06273 A2 2.06119 -0.00025 0.00000 0.00243 0.00214 2.06333 A3 2.16012 -0.00044 0.00000 -0.00703 -0.00801 2.15211 A4 2.11036 0.00060 0.00000 -0.00377 -0.00481 2.10554 A5 2.12219 -0.00242 0.00000 0.00090 0.00009 2.12228 A6 2.04848 0.00123 0.00000 -0.00193 -0.00276 2.04572 A7 2.11177 -0.00020 0.00000 -0.00223 -0.00300 2.10877 A8 2.12100 -0.00188 0.00000 0.00038 -0.00017 2.12083 A9 2.04883 0.00145 0.00000 -0.00159 -0.00215 2.04668 A10 2.06125 -0.00025 0.00000 0.00248 0.00218 2.06343 A11 2.06060 -0.00011 0.00000 0.00181 0.00151 2.06211 A12 2.16034 -0.00025 0.00000 -0.00679 -0.00778 2.15256 A13 2.11170 -0.00023 0.00000 -0.00229 -0.00305 2.10864 A14 2.12106 -0.00191 0.00000 0.00039 -0.00015 2.12091 A15 2.04886 0.00153 0.00000 -0.00153 -0.00209 2.04676 A16 2.11057 0.00071 0.00000 -0.00353 -0.00456 2.10601 A17 2.12208 -0.00250 0.00000 0.00078 -0.00003 2.12205 A18 2.04839 0.00121 0.00000 -0.00203 -0.00286 2.04553 D1 3.12039 -0.00020 0.00000 -0.01474 -0.01474 3.10565 D2 0.05128 0.00955 0.00000 0.06572 0.06572 0.11699 D3 -0.06976 -0.01513 0.00000 -0.07595 -0.07582 -0.14557 D4 -3.13887 -0.00538 0.00000 0.00452 0.00464 -3.13423 D5 -3.12289 0.00022 0.00000 0.01080 0.01080 -3.11209 D6 -0.04328 -0.01192 0.00000 -0.05664 -0.05668 -0.09995 D7 0.06726 0.01515 0.00000 0.07203 0.07190 0.13916 D8 -3.13631 0.00301 0.00000 0.00458 0.00443 -3.13188 D9 -3.12342 0.00009 0.00000 0.01024 0.01023 -3.11319 D10 -0.04372 -0.01194 0.00000 -0.05699 -0.05702 -0.10074 D11 0.06709 0.01504 0.00000 0.07174 0.07162 0.13871 D12 -3.13639 0.00301 0.00000 0.00451 0.00436 -3.13203 D13 3.12069 -0.00017 0.00000 -0.01460 -0.01462 3.10608 D14 0.05130 0.00957 0.00000 0.06576 0.06574 0.11704 D15 -0.06981 -0.01512 0.00000 -0.07606 -0.07594 -0.14574 D16 -3.13920 -0.00537 0.00000 0.00430 0.00442 -3.13477 Item Value Threshold Converged? Maximum Force 0.032220 0.000450 NO RMS Force 0.009693 0.000300 NO Maximum Displacement 0.062388 0.001800 NO RMS Displacement 0.023207 0.001200 NO Predicted change in Energy=-1.702759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458215 1.815635 -0.722466 2 1 0 0.211144 1.830045 0.318999 3 6 0 0.405756 3.001932 -1.419890 4 6 0 0.688846 0.598706 -1.319103 5 1 0 0.677820 3.038891 -2.459900 6 1 0 0.230741 3.935851 -0.926035 7 1 0 0.966342 0.537307 -2.355957 8 1 0 0.715016 -0.307807 -0.749766 9 6 0 -1.506750 1.514787 -2.199386 10 1 0 -1.252989 1.502469 -3.239271 11 6 0 -1.444054 0.332449 -1.500773 12 6 0 -1.755987 2.732123 -1.605834 13 1 0 -1.714896 0.291999 -0.461081 14 1 0 -1.239622 -0.597221 -1.991015 15 1 0 -2.046172 2.789057 -0.571531 16 1 0 -1.804812 3.635776 -2.178395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070468 0.000000 3 C 1.377117 2.105926 0.000000 4 C 1.374802 2.104227 2.421940 0.000000 5 H 2.136178 3.066166 1.075642 2.693704 0.000000 6 H 2.142079 2.446408 1.070854 3.391298 1.832255 7 H 2.135558 3.065434 2.695340 1.075100 2.520312 8 H 2.139088 2.442654 3.391029 1.070792 3.758501 9 C 2.476467 3.064769 2.544974 2.536680 2.676398 10 H 3.059509 3.861642 2.882702 2.876553 2.587670 11 C 2.534606 2.879939 3.248766 2.157119 3.570309 12 C 2.554013 2.896262 2.186437 3.257437 2.597490 13 H 2.666870 2.585293 3.572144 2.570651 4.155212 14 H 3.211500 3.651370 3.998418 2.366579 4.137360 15 H 2.691149 2.609258 2.603263 3.582851 3.323926 16 H 3.248682 3.682624 2.421507 4.022500 2.568848 6 7 8 9 10 6 H 0.000000 7 H 3.759773 0.000000 8 H 4.274837 1.832275 0.000000 9 C 3.240656 2.663863 3.218616 0.000000 10 H 3.670677 2.576278 3.653461 1.070470 0.000000 11 C 4.014944 2.565797 2.373926 1.374742 2.104240 12 C 2.420367 3.576448 4.009974 1.377073 2.105511 13 H 4.156843 3.292380 2.519440 2.135473 3.065443 14 H 4.883123 2.507311 2.333467 2.139008 2.442748 15 H 2.573935 4.162907 4.152890 2.136505 3.066152 16 H 2.408719 4.160689 4.893093 2.141933 2.445602 11 12 13 14 15 11 C 0.000000 12 C 2.422143 0.000000 13 H 1.075152 2.695618 0.000000 14 H 1.070708 3.391096 1.832292 0.000000 15 H 2.694617 1.075747 2.521357 3.759299 0.000000 16 H 3.391355 1.070887 3.760067 4.274671 1.832266 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 -0.046975 1.163917 -0.423565 2 1 0 -0.048957 1.229082 -1.492046 3 6 0 1.168003 1.113767 0.222783 4 6 0 -1.251684 1.009348 0.220536 5 1 0 1.216609 1.081171 1.296832 6 1 0 2.090323 1.244485 -0.305389 7 1 0 -1.301086 0.966392 1.293641 8 1 0 -2.179845 1.044877 -0.312239 9 6 0 0.045186 -1.161272 0.423720 10 1 0 0.048090 -1.219322 1.492612 11 6 0 -1.167569 -1.100459 -0.220828 12 6 0 1.253401 -1.025079 -0.222810 13 1 0 -1.219793 -1.067381 -1.294201 14 1 0 -2.090539 -1.201667 0.312368 15 1 0 1.300539 -0.995573 -1.297118 16 1 0 2.182492 -1.083390 0.306518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4526187 4.2964380 2.5981277 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 234.1523431502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.568423652 A.U. after 12 cycles Convg = 0.2730D-08 -V/T = 2.0008 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 0.080121115 0.015142196 0.016668982 2 1 0.000511028 0.000203308 0.003477335 3 6 -0.020334765 -0.013024147 0.016368273 4 6 -0.025356243 0.005078042 0.013829736 5 1 0.001851480 0.001670458 0.003014797 6 1 0.009024026 0.001326237 0.002353253 7 1 0.003264450 -0.000758053 0.003062882 8 1 0.011529303 0.001066610 0.002723859 9 6 -0.081525368 -0.006540000 -0.017294249 10 1 -0.000538296 -0.000261255 -0.003487245 11 6 0.023299537 0.009545736 -0.014368804 12 6 0.023445485 -0.009320196 -0.015089130 13 1 -0.002753300 -0.001756927 -0.002952481 14 1 -0.011681824 -0.002093030 -0.002825988 15 1 -0.001896185 0.000834746 -0.003108112 16 1 -0.008960442 -0.001113725 -0.002373108 ------------------------------------------------------------------- Cartesian Forces: Max 0.081525368 RMS 0.019306134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025459086 RMS 0.007340885 Search for a saddle point. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05076 0.00244 0.00524 0.01066 0.01223 Eigenvalues --- 0.01282 0.01577 0.01866 0.01918 0.01989 Eigenvalues --- 0.02182 0.02309 0.02372 0.02474 0.02620 Eigenvalues --- 0.04627 0.07176 0.08727 0.09618 0.10699 Eigenvalues --- 0.10727 0.12049 0.12140 0.12266 0.12328 Eigenvalues --- 0.13991 0.16242 0.17509 0.26172 0.32886 Eigenvalues --- 0.33519 0.34873 0.36942 0.37860 0.38101 Eigenvalues --- 0.38863 0.39057 0.39389 0.39753 0.42797 Eigenvalues --- 0.43195 0.517831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D10 D8 1 0.36653 -0.34389 0.21873 0.21617 0.21583 D6 R23 R29 D4 D16 1 0.21519 0.20952 0.20817 0.20615 0.20409 RFO step: Lambda0=1.570172110D-04 Lambda=-4.05753198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.02257053 RMS(Int)= 0.00060816 Iteration 2 RMS(Cart)= 0.00049892 RMS(Int)= 0.00037715 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00037715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02289 -0.00406 0.00000 -0.00238 -0.00235 2.02054 R2 2.60237 -0.01851 0.00000 -0.00383 -0.00387 2.59850 R3 2.59800 -0.01452 0.00000 -0.00550 -0.00559 2.59241 R4 4.67984 0.02546 0.00000 0.11804 0.11769 4.79754 R5 4.78971 0.00687 0.00000 0.03570 0.03582 4.82554 R6 4.82638 0.00578 0.00000 0.02878 0.02884 4.85523 R7 5.03965 0.00306 0.00000 0.01483 0.01507 5.05472 R8 5.08554 0.00209 0.00000 0.01276 0.01299 5.09852 R9 5.44230 0.00758 0.00000 0.06147 0.06145 5.50374 R10 5.47314 0.00745 0.00000 0.05912 0.05909 5.53223 R11 2.03267 0.00150 0.00000 0.00093 0.00099 2.03366 R12 2.02362 -0.00227 0.00000 0.00002 0.00005 2.02367 R13 4.80930 0.00611 0.00000 0.03075 0.03081 4.84011 R14 5.44752 0.00772 0.00000 0.06128 0.06124 5.50875 R15 4.13177 -0.00122 0.00000 -0.05679 -0.05659 4.07518 R16 4.91945 -0.00835 0.00000 -0.06408 -0.06433 4.85513 R17 4.57599 0.00698 0.00000 0.01736 0.01731 4.59330 R18 2.03164 0.00134 0.00000 0.00059 0.00064 2.03228 R19 2.02350 -0.00236 0.00000 -0.00022 -0.00017 2.02333 R20 4.79363 0.00665 0.00000 0.03454 0.03466 4.82829 R21 5.43590 0.00748 0.00000 0.06091 0.06088 5.49678 R22 4.07636 -0.00211 0.00000 -0.03666 -0.03648 4.03989 R23 4.85783 -0.00796 0.00000 -0.04755 -0.04776 4.81006 R24 4.47219 0.00791 0.00000 0.03402 0.03391 4.50609 R25 5.05766 0.00235 0.00000 0.01488 0.01512 5.07278 R26 4.90854 -0.00831 0.00000 -0.06343 -0.06368 4.84486 R27 4.57383 0.00707 0.00000 0.01826 0.01820 4.59203 R28 5.03397 0.00301 0.00000 0.01456 0.01480 5.04877 R29 4.84865 -0.00780 0.00000 -0.04660 -0.04681 4.80184 R30 4.48607 0.00761 0.00000 0.03207 0.03196 4.51804 R31 2.02290 -0.00409 0.00000 -0.00239 -0.00235 2.02054 R32 2.59789 -0.01449 0.00000 -0.00551 -0.00560 2.59228 R33 2.60229 -0.01857 0.00000 -0.00388 -0.00392 2.59837 R34 2.03174 0.00140 0.00000 0.00062 0.00067 2.03241 R35 2.02334 -0.00239 0.00000 -0.00027 -0.00022 2.02312 R36 2.03287 0.00159 0.00000 0.00098 0.00105 2.03391 R37 2.02368 -0.00226 0.00000 0.00004 0.00007 2.02375 A1 2.06273 -0.00003 0.00000 0.00052 0.00029 2.06302 A2 2.06333 -0.00034 0.00000 0.00063 0.00038 2.06371 A3 2.15211 -0.00078 0.00000 -0.00638 -0.00728 2.14483 A4 2.10554 0.00010 0.00000 -0.00431 -0.00531 2.10023 A5 2.12228 -0.00185 0.00000 -0.00234 -0.00312 2.11915 A6 2.04572 0.00055 0.00000 -0.00330 -0.00410 2.04162 A7 2.10877 -0.00051 0.00000 -0.00323 -0.00406 2.10471 A8 2.12083 -0.00141 0.00000 -0.00159 -0.00220 2.11864 A9 2.04668 0.00072 0.00000 -0.00267 -0.00328 2.04340 A10 2.06343 -0.00034 0.00000 0.00063 0.00038 2.06381 A11 2.06211 -0.00015 0.00000 0.00032 0.00009 2.06220 A12 2.15256 -0.00066 0.00000 -0.00623 -0.00714 2.14542 A13 2.10864 -0.00053 0.00000 -0.00325 -0.00407 2.10457 A14 2.12091 -0.00143 0.00000 -0.00157 -0.00218 2.11873 A15 2.04676 0.00077 0.00000 -0.00263 -0.00325 2.04351 A16 2.10601 0.00018 0.00000 -0.00416 -0.00516 2.10086 A17 2.12205 -0.00191 0.00000 -0.00240 -0.00319 2.11886 A18 2.04553 0.00054 0.00000 -0.00335 -0.00415 2.04138 D1 3.10565 -0.00054 0.00000 -0.01749 -0.01748 3.08817 D2 0.11699 0.00881 0.00000 0.06121 0.06111 0.17810 D3 -0.14557 -0.01298 0.00000 -0.07432 -0.07417 -0.21974 D4 -3.13423 -0.00363 0.00000 0.00438 0.00442 -3.12981 D5 -3.11209 0.00058 0.00000 0.01476 0.01474 -3.09735 D6 -0.09995 -0.01051 0.00000 -0.05535 -0.05532 -0.15527 D7 0.13916 0.01300 0.00000 0.07162 0.07146 0.21063 D8 -3.13188 0.00191 0.00000 0.00151 0.00140 -3.13048 D9 -3.11319 0.00047 0.00000 0.01424 0.01423 -3.09896 D10 -0.10074 -0.01054 0.00000 -0.05573 -0.05569 -0.15643 D11 0.13871 0.01292 0.00000 0.07137 0.07121 0.20992 D12 -3.13203 0.00191 0.00000 0.00140 0.00129 -3.13074 D13 3.10608 -0.00053 0.00000 -0.01736 -0.01737 3.08871 D14 0.11704 0.00882 0.00000 0.06125 0.06114 0.17819 D15 -0.14574 -0.01298 0.00000 -0.07443 -0.07428 -0.22002 D16 -3.13477 -0.00363 0.00000 0.00419 0.00423 -3.13055 Item Value Threshold Converged? Maximum Force 0.025459 0.000450 NO RMS Force 0.007341 0.000300 NO Maximum Displacement 0.064947 0.001800 NO RMS Displacement 0.022615 0.001200 NO Predicted change in Energy=-1.398349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482675 1.818903 -0.703643 2 1 0 0.245513 1.833228 0.338850 3 6 0 0.390287 2.996648 -1.407345 4 6 0 0.677391 0.603064 -1.308434 5 1 0 0.668010 3.032142 -2.446453 6 1 0 0.248682 3.934432 -0.910058 7 1 0 0.957309 0.546110 -2.345240 8 1 0 0.735729 -0.300824 -0.737485 9 6 0 -1.531244 1.509918 -2.218203 10 1 0 -1.287286 1.495140 -3.259120 11 6 0 -1.434143 0.337957 -1.511910 12 6 0 -1.739193 2.729297 -1.617789 13 1 0 -1.707762 0.301235 -0.472442 14 1 0 -1.262103 -0.597141 -2.004006 15 1 0 -2.034135 2.783634 -0.584116 16 1 0 -1.821131 3.628255 -2.194014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069225 0.000000 3 C 1.375069 2.103260 0.000000 4 C 1.371842 2.100801 2.412769 0.000000 5 H 2.131592 3.061668 1.076167 2.682461 0.000000 6 H 2.138416 2.444348 1.070881 3.382382 1.830429 7 H 2.130756 3.060665 2.684454 1.075438 2.504854 8 H 2.135047 2.439874 3.382508 1.070701 3.746175 9 C 2.538747 3.130482 2.561277 2.555021 2.684397 10 H 3.125388 3.925451 2.915107 2.908769 2.616484 11 C 2.553564 2.912455 3.226161 2.137817 3.542746 12 C 2.569276 2.927530 2.156490 3.233643 2.563792 13 H 2.674843 2.611605 3.541342 2.545376 4.122969 14 H 3.251532 3.697103 4.000214 2.384523 4.134343 15 H 2.698022 2.636651 2.569222 3.554138 3.291146 16 H 3.286713 3.729415 2.430668 4.022269 2.571945 6 7 8 9 10 6 H 0.000000 7 H 3.747349 0.000000 8 H 4.266660 1.830649 0.000000 9 C 3.279886 2.671697 3.257374 0.000000 10 H 3.718526 2.602699 3.698206 1.069226 0.000000 11 C 4.016062 2.541026 2.390841 1.371776 2.100805 12 C 2.429996 3.544942 4.010213 1.375000 2.102697 13 H 4.149615 3.266488 2.530489 2.130670 3.060684 14 H 4.900443 2.519773 2.383949 2.134950 2.439997 15 H 2.577174 4.129989 4.148440 2.132016 3.061642 16 H 2.454876 4.152375 4.908837 2.138217 2.443281 11 12 13 14 15 11 C 0.000000 12 C 2.413042 0.000000 13 H 1.075505 2.684826 0.000000 14 H 1.070591 3.382598 1.830678 0.000000 15 H 2.683678 1.076300 2.506251 3.747234 0.000000 16 H 3.382468 1.070923 3.747763 4.266449 1.830444 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 -0.058272 1.202819 -0.405050 2 1 0 -0.063669 1.303739 -1.469488 3 6 0 1.156261 1.105422 0.232318 4 6 0 -1.253614 0.987284 0.232644 5 1 0 1.203834 1.052170 1.306113 6 1 0 2.075088 1.289159 -0.286126 7 1 0 -1.297566 0.920681 1.305117 8 1 0 -2.185400 1.059762 -0.289775 9 6 0 0.054851 -1.200465 0.405301 10 1 0 0.058593 -1.294622 1.470366 11 6 0 -1.154910 -1.096854 -0.233067 12 6 0 1.256108 -0.998037 -0.232375 13 1 0 -1.204389 -1.039866 -1.305920 14 1 0 -2.076403 -1.250055 0.289947 15 1 0 1.300138 -0.946908 -1.306559 16 1 0 2.187229 -1.095074 0.287694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4870855 4.2646368 2.5926303 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 234.1584252016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.582297760 A.U. after 12 cycles Convg = 0.2323D-08 -V/T = 2.0008 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 0.065725951 0.011920867 0.014559954 2 1 0.001395325 0.000383595 0.004865390 3 6 -0.019534458 -0.008267813 0.012397413 4 6 -0.021950071 0.001829316 0.011150124 5 1 0.001353267 0.001835522 0.003148882 6 1 0.007463552 0.001496826 0.001785495 7 1 0.002780264 -0.001023488 0.003100576 8 1 0.009672140 0.000431804 0.002095486 9 6 -0.066789993 -0.005948156 -0.015028802 10 1 -0.001425197 -0.000433997 -0.004894623 11 6 0.020809574 0.005868607 -0.011393520 12 6 0.021397208 -0.004558034 -0.011538503 13 1 -0.002242788 -0.001900666 -0.002984161 14 1 -0.009704091 -0.002206922 -0.002148132 15 1 -0.001447451 0.001098970 -0.003283609 16 1 -0.007503230 -0.000526431 -0.001831968 ------------------------------------------------------------------- Cartesian Forces: Max 0.066789993 RMS 0.015980618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020195837 RMS 0.005737453 Search for a saddle point. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05066 0.00447 0.00524 0.01057 0.01222 Eigenvalues --- 0.01281 0.01576 0.01861 0.01922 0.01987 Eigenvalues --- 0.02175 0.02337 0.02369 0.02541 0.02614 Eigenvalues --- 0.04586 0.07077 0.08662 0.09547 0.10627 Eigenvalues --- 0.10676 0.11932 0.12054 0.12079 0.12193 Eigenvalues --- 0.13918 0.16127 0.17476 0.26153 0.32856 Eigenvalues --- 0.33496 0.34852 0.36877 0.37748 0.38011 Eigenvalues --- 0.38846 0.39032 0.39312 0.39700 0.42770 Eigenvalues --- 0.43108 0.517781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D8 D10 1 0.36677 -0.34442 0.21797 0.21510 0.21444 D6 R23 R29 D4 D16 1 0.21347 0.20982 0.20849 0.20537 0.20332 RFO step: Lambda0=5.798136901D-05 Lambda=-3.28488889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02251974 RMS(Int)= 0.00059955 Iteration 2 RMS(Cart)= 0.00047965 RMS(Int)= 0.00037088 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00037088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02054 -0.00259 0.00000 -0.00074 -0.00068 2.01987 R2 2.59850 -0.01152 0.00000 0.00012 0.00008 2.59859 R3 2.59241 -0.00889 0.00000 -0.00053 -0.00061 2.59179 R4 4.79754 0.02020 0.00000 0.11307 0.11276 4.91029 R5 4.82554 0.00583 0.00000 0.03406 0.03418 4.85971 R6 4.85523 0.00494 0.00000 0.02791 0.02797 4.88319 R7 5.05472 0.00276 0.00000 0.01621 0.01646 5.07118 R8 5.09852 0.00199 0.00000 0.01319 0.01345 5.11197 R9 5.50374 0.00715 0.00000 0.06573 0.06569 5.56943 R10 5.53223 0.00697 0.00000 0.06284 0.06277 5.59500 R11 2.03366 0.00086 0.00000 0.00032 0.00040 2.03406 R12 2.02367 -0.00127 0.00000 0.00092 0.00093 2.02460 R13 4.84011 0.00522 0.00000 0.02994 0.02999 4.87011 R14 5.50875 0.00722 0.00000 0.06520 0.06512 5.57387 R15 4.07518 -0.00243 0.00000 -0.05718 -0.05699 4.01818 R16 4.85513 -0.00757 0.00000 -0.06526 -0.06553 4.78960 R17 4.59330 0.00517 0.00000 0.01372 0.01370 4.60700 R18 2.03228 0.00079 0.00000 0.00020 0.00025 2.03253 R19 2.02333 -0.00141 0.00000 0.00058 0.00063 2.02396 R20 4.82829 0.00565 0.00000 0.03299 0.03310 4.86139 R21 5.49678 0.00706 0.00000 0.06531 0.06526 5.56203 R22 4.03989 -0.00277 0.00000 -0.04241 -0.04222 3.99767 R23 4.81006 -0.00704 0.00000 -0.05255 -0.05278 4.75728 R24 4.50609 0.00628 0.00000 0.03041 0.03033 4.53642 R25 5.07278 0.00225 0.00000 0.01561 0.01587 5.08865 R26 4.84486 -0.00751 0.00000 -0.06450 -0.06477 4.78009 R27 4.59203 0.00526 0.00000 0.01453 0.01450 4.60653 R28 5.04877 0.00272 0.00000 0.01608 0.01634 5.06511 R29 4.80184 -0.00690 0.00000 -0.05155 -0.05178 4.75006 R30 4.51804 0.00602 0.00000 0.02838 0.02829 4.54633 R31 2.02054 -0.00261 0.00000 -0.00075 -0.00069 2.01986 R32 2.59228 -0.00887 0.00000 -0.00053 -0.00061 2.59167 R33 2.59837 -0.01157 0.00000 0.00008 0.00004 2.59842 R34 2.03241 0.00083 0.00000 0.00021 0.00026 2.03267 R35 2.02312 -0.00143 0.00000 0.00056 0.00060 2.02373 R36 2.03391 0.00092 0.00000 0.00034 0.00042 2.03433 R37 2.02375 -0.00127 0.00000 0.00093 0.00094 2.02469 A1 2.06302 -0.00009 0.00000 -0.00023 -0.00038 2.06263 A2 2.06371 -0.00036 0.00000 -0.00042 -0.00060 2.06311 A3 2.14483 -0.00096 0.00000 -0.00673 -0.00758 2.13725 A4 2.10023 -0.00022 0.00000 -0.00478 -0.00574 2.09449 A5 2.11915 -0.00147 0.00000 -0.00458 -0.00529 2.11386 A6 2.04162 0.00003 0.00000 -0.00519 -0.00593 2.03569 A7 2.10471 -0.00065 0.00000 -0.00430 -0.00518 2.09953 A8 2.11864 -0.00113 0.00000 -0.00324 -0.00389 2.11475 A9 2.04340 0.00015 0.00000 -0.00443 -0.00510 2.03830 A10 2.06381 -0.00037 0.00000 -0.00047 -0.00065 2.06316 A11 2.06220 -0.00018 0.00000 -0.00035 -0.00050 2.06171 A12 2.14542 -0.00089 0.00000 -0.00664 -0.00749 2.13794 A13 2.10457 -0.00066 0.00000 -0.00429 -0.00516 2.09941 A14 2.11873 -0.00114 0.00000 -0.00323 -0.00389 2.11485 A15 2.04351 0.00019 0.00000 -0.00441 -0.00508 2.03844 A16 2.10086 -0.00016 0.00000 -0.00471 -0.00566 2.09520 A17 2.11886 -0.00151 0.00000 -0.00460 -0.00531 2.11355 A18 2.04138 0.00002 0.00000 -0.00520 -0.00594 2.03544 D1 3.08817 -0.00085 0.00000 -0.02061 -0.02059 3.06759 D2 0.17810 0.00767 0.00000 0.05489 0.05474 0.23284 D3 -0.21974 -0.01096 0.00000 -0.07302 -0.07284 -0.29258 D4 -3.12981 -0.00244 0.00000 0.00248 0.00249 -3.12732 D5 -3.09735 0.00088 0.00000 0.01921 0.01918 -3.07817 D6 -0.15527 -0.00887 0.00000 -0.05311 -0.05302 -0.20829 D7 0.21063 0.01098 0.00000 0.07163 0.07143 0.28206 D8 -3.13048 0.00122 0.00000 -0.00069 -0.00077 -3.13125 D9 -3.09896 0.00080 0.00000 0.01877 0.01874 -3.08022 D10 -0.15643 -0.00890 0.00000 -0.05348 -0.05339 -0.20982 D11 0.20992 0.01092 0.00000 0.07142 0.07122 0.28114 D12 -3.13074 0.00122 0.00000 -0.00083 -0.00091 -3.13165 D13 3.08871 -0.00085 0.00000 -0.02050 -0.02048 3.06823 D14 0.17819 0.00768 0.00000 0.05495 0.05479 0.23298 D15 -0.22002 -0.01097 0.00000 -0.07311 -0.07293 -0.29296 D16 -3.13055 -0.00245 0.00000 0.00233 0.00234 -3.12821 Item Value Threshold Converged? Maximum Force 0.020196 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.068727 0.001800 NO RMS Displacement 0.022548 0.001200 NO Predicted change in Energy=-1.158164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506046 1.822418 -0.685622 2 1 0 0.281707 1.837437 0.359330 3 6 0 0.374350 2.993064 -1.394974 4 6 0 0.664506 0.605080 -1.297209 5 1 0 0.657472 3.028307 -2.432850 6 1 0 0.264601 3.934143 -0.894807 7 1 0 0.948042 0.551258 -2.333338 8 1 0 0.755812 -0.295293 -0.724407 9 6 0 -1.554756 1.505626 -2.236268 10 1 0 -1.323655 1.488233 -3.279703 11 6 0 -1.422262 0.341505 -1.523420 12 6 0 -1.722320 2.728217 -1.629738 13 1 0 -1.699481 0.306918 -0.484688 14 1 0 -1.283673 -0.598386 -2.017632 15 1 0 -2.021980 2.781073 -0.597118 16 1 0 -1.835809 3.622397 -2.208963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068868 0.000000 3 C 1.375113 2.102770 0.000000 4 C 1.371518 2.099848 2.407533 0.000000 5 H 2.128357 3.058699 1.076376 2.676147 0.000000 6 H 2.135751 2.443220 1.071374 3.377056 1.827693 7 H 2.127481 3.057567 2.678070 1.075570 2.496018 8 H 2.132742 2.438811 3.377642 1.071032 3.738284 9 C 2.598416 3.196846 2.577150 2.572536 2.692797 10 H 3.191981 3.992705 2.949566 2.943302 2.648367 11 C 2.571649 2.947214 3.205476 2.115477 3.517280 12 C 2.584074 2.960744 2.126331 3.211733 2.529516 13 H 2.683554 2.641962 3.513514 2.517444 4.093473 14 H 3.292057 3.746144 4.004404 2.400571 4.134411 15 H 2.705137 2.666874 2.534545 3.527362 3.257377 16 H 3.323368 3.777047 2.437918 4.023316 2.572843 6 7 8 9 10 6 H 0.000000 7 H 3.739033 0.000000 8 H 4.261273 1.828184 0.000000 9 C 3.317721 2.680343 3.296628 0.000000 10 H 3.767328 2.633275 3.746289 1.068862 0.000000 11 C 4.018420 2.513624 2.405813 1.371453 2.099819 12 C 2.437669 3.516395 4.012776 1.375022 2.102113 13 H 4.145187 3.238300 2.539407 2.127412 3.057591 14 H 4.919522 2.530198 2.433884 2.132640 2.438935 15 H 2.578108 4.099703 4.146849 2.128821 3.058653 16 H 2.497181 4.146950 4.926327 2.135523 2.442016 11 12 13 14 15 11 C 0.000000 12 C 2.407849 0.000000 13 H 1.075645 2.678498 0.000000 14 H 1.070909 3.377745 1.828220 0.000000 15 H 2.677534 1.076520 2.497617 3.739479 0.000000 16 H 3.377165 1.071419 3.739534 4.261041 1.827712 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 -0.074741 1.239635 -0.385198 2 1 0 -0.084479 1.378745 -1.444930 3 6 0 1.141981 1.101782 0.240516 4 6 0 -1.261296 0.958725 0.242685 5 1 0 1.190354 1.028764 1.313323 6 1 0 2.055352 1.339758 -0.266400 7 1 0 -1.300616 0.870111 1.313878 8 1 0 -2.197020 1.064469 -0.267560 9 6 0 0.070524 -1.237588 0.385537 10 1 0 0.076649 -1.370378 1.446101 11 6 0 -1.140141 -1.096630 -0.243196 12 6 0 1.264148 -0.965793 -0.240623 13 1 0 -1.188957 -1.017745 -1.314833 14 1 0 -2.057771 -1.305727 0.267766 15 1 0 1.305564 -0.893442 -1.313910 16 1 0 2.198073 -1.095340 0.268238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5135554 4.2366916 2.5837806 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 234.0531916245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.593783875 A.U. after 12 cycles Convg = 0.2598D-08 -V/T = 2.0008 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 0.052429324 0.009103784 0.012025473 2 1 0.002163078 0.000525136 0.005479133 3 6 -0.017669208 -0.005116060 0.009358697 4 6 -0.018420387 0.000097177 0.008943884 5 1 0.001001507 0.001894357 0.003048684 6 1 0.005844490 0.001426590 0.001205711 7 1 0.002345080 -0.001202929 0.002959211 8 1 0.007752062 0.000030287 0.001497719 9 6 -0.053222081 -0.005191635 -0.012359549 10 1 -0.002203342 -0.000543167 -0.005527116 11 6 0.017829577 0.003587407 -0.009021745 12 6 0.018732320 -0.001675782 -0.008787546 13 1 -0.001802953 -0.001956309 -0.002839747 14 1 -0.007715400 -0.002074623 -0.001519112 15 1 -0.001127637 0.001250733 -0.003203288 16 1 -0.005936430 -0.000154966 -0.001260409 ------------------------------------------------------------------- Cartesian Forces: Max 0.053222081 RMS 0.012916773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015773385 RMS 0.004497342 Search for a saddle point. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05051 0.00523 0.00621 0.01047 0.01221 Eigenvalues --- 0.01281 0.01575 0.01852 0.01921 0.01984 Eigenvalues --- 0.02165 0.02346 0.02366 0.02606 0.02648 Eigenvalues --- 0.04552 0.06919 0.08571 0.09443 0.10528 Eigenvalues --- 0.10604 0.11782 0.11846 0.11936 0.12018 Eigenvalues --- 0.13823 0.15980 0.17430 0.26128 0.32813 Eigenvalues --- 0.33463 0.34825 0.36788 0.37598 0.37894 Eigenvalues --- 0.38818 0.38992 0.39225 0.39627 0.42723 Eigenvalues --- 0.43017 0.516891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D8 D10 1 0.36621 -0.34591 0.21684 0.21400 0.21206 D6 R23 R29 D4 D16 1 0.21109 0.20941 0.20812 0.20442 0.20238 RFO step: Lambda0=1.380693872D-05 Lambda=-2.56158639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02263994 RMS(Int)= 0.00058241 Iteration 2 RMS(Cart)= 0.00045324 RMS(Int)= 0.00035972 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01987 -0.00157 0.00000 0.00054 0.00063 2.02050 R2 2.59859 -0.00682 0.00000 0.00273 0.00269 2.60128 R3 2.59179 -0.00520 0.00000 0.00305 0.00298 2.59477 R4 4.91029 0.01577 0.00000 0.10879 0.10849 5.01878 R5 4.85971 0.00478 0.00000 0.03255 0.03266 4.89237 R6 4.88319 0.00407 0.00000 0.02722 0.02727 4.91046 R7 5.07118 0.00244 0.00000 0.01797 0.01824 5.08942 R8 5.11197 0.00183 0.00000 0.01386 0.01414 5.12611 R9 5.56943 0.00646 0.00000 0.07042 0.07035 5.63978 R10 5.59500 0.00624 0.00000 0.06696 0.06686 5.66185 R11 2.03406 0.00040 0.00000 -0.00017 -0.00009 2.03396 R12 2.02460 -0.00062 0.00000 0.00154 0.00154 2.02614 R13 4.87011 0.00430 0.00000 0.02934 0.02939 4.89950 R14 5.57387 0.00646 0.00000 0.06960 0.06949 5.64336 R15 4.01818 -0.00295 0.00000 -0.05651 -0.05632 3.96186 R16 4.78960 -0.00660 0.00000 -0.06553 -0.06582 4.72378 R17 4.60700 0.00366 0.00000 0.00961 0.00960 4.61660 R18 2.03253 0.00039 0.00000 -0.00012 -0.00006 2.03248 R19 2.02396 -0.00075 0.00000 0.00123 0.00127 2.02522 R20 4.86139 0.00463 0.00000 0.03160 0.03169 4.89308 R21 5.56203 0.00639 0.00000 0.07023 0.07016 5.63220 R22 3.99767 -0.00294 0.00000 -0.04688 -0.04668 3.95099 R23 4.75728 -0.00604 0.00000 -0.05643 -0.05668 4.70060 R24 4.53642 0.00482 0.00000 0.02609 0.02602 4.56245 R25 5.08865 0.00207 0.00000 0.01667 0.01696 5.10561 R26 4.78009 -0.00654 0.00000 -0.06459 -0.06489 4.71520 R27 4.60653 0.00373 0.00000 0.01027 0.01027 4.61680 R28 5.06511 0.00242 0.00000 0.01804 0.01832 5.08344 R29 4.75006 -0.00593 0.00000 -0.05535 -0.05561 4.69445 R30 4.54633 0.00459 0.00000 0.02400 0.02394 4.57026 R31 2.01986 -0.00159 0.00000 0.00052 0.00062 2.02047 R32 2.59167 -0.00519 0.00000 0.00305 0.00298 2.59466 R33 2.59842 -0.00686 0.00000 0.00269 0.00266 2.60108 R34 2.03267 0.00042 0.00000 -0.00011 -0.00005 2.03262 R35 2.02373 -0.00076 0.00000 0.00123 0.00127 2.02499 R36 2.03433 0.00044 0.00000 -0.00018 -0.00010 2.03423 R37 2.02469 -0.00062 0.00000 0.00153 0.00153 2.02622 A1 2.06263 -0.00013 0.00000 -0.00060 -0.00068 2.06196 A2 2.06311 -0.00034 0.00000 -0.00098 -0.00108 2.06202 A3 2.13725 -0.00100 0.00000 -0.00728 -0.00807 2.12919 A4 2.09449 -0.00040 0.00000 -0.00507 -0.00595 2.08854 A5 2.11386 -0.00116 0.00000 -0.00608 -0.00670 2.10717 A6 2.03569 -0.00035 0.00000 -0.00717 -0.00783 2.02787 A7 2.09953 -0.00069 0.00000 -0.00521 -0.00611 2.09342 A8 2.11475 -0.00093 0.00000 -0.00483 -0.00550 2.10924 A9 2.03830 -0.00026 0.00000 -0.00655 -0.00724 2.03106 A10 2.06316 -0.00035 0.00000 -0.00105 -0.00117 2.06200 A11 2.06171 -0.00018 0.00000 -0.00064 -0.00072 2.06099 A12 2.13794 -0.00096 0.00000 -0.00723 -0.00803 2.12991 A13 2.09941 -0.00069 0.00000 -0.00518 -0.00608 2.09333 A14 2.11485 -0.00094 0.00000 -0.00484 -0.00551 2.10934 A15 2.03844 -0.00024 0.00000 -0.00654 -0.00724 2.03120 A16 2.09520 -0.00037 0.00000 -0.00506 -0.00593 2.08926 A17 2.11355 -0.00118 0.00000 -0.00607 -0.00669 2.10686 A18 2.03544 -0.00036 0.00000 -0.00714 -0.00781 2.02764 D1 3.06759 -0.00106 0.00000 -0.02428 -0.02425 3.04334 D2 0.23284 0.00629 0.00000 0.04689 0.04670 0.27955 D3 -0.29258 -0.00898 0.00000 -0.07163 -0.07143 -0.36401 D4 -3.12732 -0.00163 0.00000 -0.00047 -0.00048 -3.12780 D5 -3.07817 0.00109 0.00000 0.02419 0.02415 -3.05402 D6 -0.20829 -0.00714 0.00000 -0.04897 -0.04883 -0.25712 D7 0.28206 0.00899 0.00000 0.07151 0.07128 0.35334 D8 -3.13125 0.00076 0.00000 -0.00165 -0.00169 -3.13294 D9 -3.08022 0.00103 0.00000 0.02385 0.02381 -3.05640 D10 -0.20982 -0.00716 0.00000 -0.04930 -0.04916 -0.25898 D11 0.28114 0.00894 0.00000 0.07136 0.07114 0.35228 D12 -3.13165 0.00076 0.00000 -0.00179 -0.00183 -3.13348 D13 3.06823 -0.00106 0.00000 -0.02417 -0.02414 3.04408 D14 0.23298 0.00630 0.00000 0.04698 0.04679 0.27977 D15 -0.29296 -0.00899 0.00000 -0.07169 -0.07149 -0.36445 D16 -3.12821 -0.00163 0.00000 -0.00054 -0.00056 -3.12876 Item Value Threshold Converged? Maximum Force 0.015773 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.074019 0.001800 NO RMS Displacement 0.022666 0.001200 NO Predicted change in Energy=-9.356229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528546 1.826134 -0.668403 2 1 0 0.320385 1.842735 0.380208 3 6 0 0.358300 2.990505 -1.382622 4 6 0 0.650401 0.605492 -1.285306 5 1 0 0.646639 3.026732 -2.418975 6 1 0 0.277914 3.934463 -0.880557 7 1 0 0.938908 0.553372 -2.320118 8 1 0 0.774439 -0.290680 -0.710817 9 6 0 -1.577508 1.501812 -2.253572 10 1 0 -1.362824 1.481676 -3.300792 11 6 0 -1.408783 0.343748 -1.535493 12 6 0 -1.705538 2.728144 -1.641784 13 1 0 -1.690531 0.309555 -0.497997 14 1 0 -1.303645 -0.600207 -2.031658 15 1 0 -2.009926 2.780659 -0.610585 16 1 0 -1.848177 3.617858 -2.222937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069201 0.000000 3 C 1.376537 2.103897 0.000000 4 C 1.373093 2.100861 2.404804 0.000000 5 H 2.126003 3.056749 1.076327 2.673504 0.000000 6 H 2.133748 2.442675 1.072189 3.374110 1.823914 7 H 2.125202 3.055615 2.674999 1.075541 2.492530 8 H 2.131470 2.438844 3.375007 1.071703 3.733545 9 C 2.655825 3.264203 2.592703 2.589306 2.701771 10 H 3.259663 4.063658 2.986337 2.980429 2.683792 11 C 2.588930 2.984442 3.186107 2.090776 3.493380 12 C 2.598504 2.996124 2.096526 3.191109 2.495178 13 H 2.693205 2.676877 3.488233 2.487449 4.066396 14 H 3.332044 3.797701 4.009554 2.414343 4.136219 15 H 2.712619 2.700319 2.499714 3.501991 3.223068 16 H 3.357927 3.824930 2.442999 4.024475 2.571375 6 7 8 9 10 6 H 0.000000 7 H 3.733768 0.000000 8 H 4.257603 1.824643 0.000000 9 C 3.353438 2.690040 3.335382 0.000000 10 H 3.816506 2.668603 3.796987 1.069189 0.000000 11 C 4.020836 2.484196 2.418480 1.373033 2.100780 12 C 2.443103 3.490395 4.016252 1.376432 2.103198 13 H 4.142595 3.208352 2.545909 2.125158 3.055638 14 H 4.938582 2.538306 2.481705 2.131368 2.438943 15 H 2.576501 4.071723 4.146789 2.126462 3.056683 16 H 2.534262 4.143473 4.943814 2.133507 2.441437 11 12 13 14 15 11 C 0.000000 12 C 2.405141 0.000000 13 H 1.075616 2.675453 0.000000 14 H 1.071580 3.375120 1.824682 0.000000 15 H 2.674952 1.076467 2.494203 3.734774 0.000000 16 H 3.374233 1.072231 3.734320 4.257367 1.823937 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 -0.111225 1.273088 -0.364258 2 1 0 -0.128765 1.452775 -1.418106 3 6 0 1.111943 1.115689 0.247246 4 6 0 -1.284010 0.909583 0.250417 5 1 0 1.164192 1.024680 1.318445 6 1 0 2.014326 1.418164 -0.246517 7 1 0 -1.318235 0.800496 1.319864 8 1 0 -2.225819 1.032996 -0.245881 9 6 0 0.106926 -1.271415 0.364661 10 1 0 0.119608 -1.445415 1.419520 11 6 0 -1.110053 -1.112717 -0.250965 12 6 0 1.286873 -0.914123 -0.247412 13 1 0 -1.161714 -1.014862 -1.320874 14 1 0 -2.017805 -1.390542 0.246109 15 1 0 1.324920 -0.820709 -1.319143 16 1 0 2.226571 -1.058213 0.248455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357606 4.2112612 2.5724392 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 233.8807592775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.603051562 A.U. after 12 cycles Convg = 0.5821D-08 -V/T = 2.0009 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 0.040015388 0.006676859 0.009376691 2 1 0.002723538 0.000617061 0.005449586 3 6 -0.014804046 -0.002971953 0.006877981 4 6 -0.014666860 -0.000737984 0.006911105 5 1 0.000784386 0.001842021 0.002750947 6 1 0.004224355 0.001200990 0.000697030 7 1 0.001982018 -0.001278898 0.002660016 8 1 0.005808067 -0.000207225 0.000977834 9 6 -0.040599308 -0.004258162 -0.009601453 10 1 -0.002778951 -0.000589067 -0.005512925 11 6 0.014407851 0.002104054 -0.006898073 12 6 0.015357782 -0.000050311 -0.006510030 13 1 -0.001460407 -0.001915529 -0.002542837 14 1 -0.005736369 -0.001777992 -0.000980440 15 1 -0.000924045 0.001283712 -0.002907775 16 1 -0.004333399 0.000062425 -0.000747658 ------------------------------------------------------------------- Cartesian Forces: Max 0.040599308 RMS 0.010003330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011901461 RMS 0.003446352 Search for a saddle point. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05029 0.00523 0.00769 0.01032 0.01220 Eigenvalues --- 0.01280 0.01573 0.01840 0.01916 0.01981 Eigenvalues --- 0.02153 0.02346 0.02361 0.02595 0.02781 Eigenvalues --- 0.04518 0.06713 0.08454 0.09303 0.10406 Eigenvalues --- 0.10507 0.11584 0.11622 0.11792 0.11817 Eigenvalues --- 0.13713 0.15811 0.17371 0.26096 0.32758 Eigenvalues --- 0.33420 0.34793 0.36677 0.37419 0.37757 Eigenvalues --- 0.38762 0.38939 0.39150 0.39539 0.42644 Eigenvalues --- 0.42944 0.515521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D8 D10 1 0.36551 -0.34747 0.21545 0.21263 0.20953 R23 D6 R29 D4 R16 1 0.20898 0.20855 0.20771 0.20322 -0.20279 RFO step: Lambda0=1.586197570D-06 Lambda=-1.86504221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02290266 RMS(Int)= 0.00054953 Iteration 2 RMS(Cart)= 0.00041618 RMS(Int)= 0.00033915 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00033915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02050 -0.00088 0.00000 0.00163 0.00174 2.02224 R2 2.60128 -0.00370 0.00000 0.00465 0.00463 2.60590 R3 2.59477 -0.00276 0.00000 0.00572 0.00566 2.60043 R4 5.01878 0.01190 0.00000 0.10475 0.10446 5.12324 R5 4.89237 0.00376 0.00000 0.03162 0.03170 4.92407 R6 4.91046 0.00322 0.00000 0.02695 0.02700 4.93746 R7 5.08942 0.00211 0.00000 0.02081 0.02109 5.11051 R8 5.12611 0.00163 0.00000 0.01542 0.01571 5.14182 R9 5.63978 0.00555 0.00000 0.07621 0.07611 5.71589 R10 5.66185 0.00532 0.00000 0.07220 0.07208 5.73393 R11 2.03396 0.00007 0.00000 -0.00058 -0.00049 2.03347 R12 2.02614 -0.00021 0.00000 0.00189 0.00188 2.02802 R13 4.89950 0.00341 0.00000 0.02922 0.02927 4.92877 R14 5.64336 0.00551 0.00000 0.07525 0.07511 5.71847 R15 3.96186 -0.00291 0.00000 -0.05468 -0.05448 3.90739 R16 4.72378 -0.00544 0.00000 -0.06468 -0.06500 4.65878 R17 4.61660 0.00240 0.00000 0.00494 0.00496 4.62156 R18 2.03248 0.00010 0.00000 -0.00038 -0.00031 2.03217 R19 2.02522 -0.00030 0.00000 0.00174 0.00176 2.02699 R20 4.89308 0.00365 0.00000 0.03084 0.03092 4.92400 R21 5.63220 0.00550 0.00000 0.07642 0.07632 5.70852 R22 3.95099 -0.00274 0.00000 -0.04905 -0.04883 3.90216 R23 4.70060 -0.00494 0.00000 -0.05810 -0.05839 4.64221 R24 4.56245 0.00347 0.00000 0.02100 0.02097 4.58341 R25 5.10561 0.00185 0.00000 0.01877 0.01908 5.12469 R26 4.71520 -0.00539 0.00000 -0.06347 -0.06379 4.65141 R27 4.61680 0.00246 0.00000 0.00541 0.00544 4.62223 R28 5.08344 0.00210 0.00000 0.02120 0.02150 5.10494 R29 4.69445 -0.00484 0.00000 -0.05692 -0.05721 4.63724 R30 4.57026 0.00329 0.00000 0.01891 0.01888 4.58914 R31 2.02047 -0.00090 0.00000 0.00161 0.00173 2.02221 R32 2.59466 -0.00275 0.00000 0.00573 0.00568 2.60033 R33 2.60108 -0.00373 0.00000 0.00464 0.00462 2.60570 R34 2.03262 0.00011 0.00000 -0.00039 -0.00031 2.03231 R35 2.02499 -0.00029 0.00000 0.00177 0.00179 2.02678 R36 2.03423 0.00009 0.00000 -0.00061 -0.00052 2.03371 R37 2.02622 -0.00021 0.00000 0.00188 0.00187 2.02809 A1 2.06196 -0.00014 0.00000 -0.00067 -0.00065 2.06130 A2 2.06202 -0.00028 0.00000 -0.00103 -0.00105 2.06098 A3 2.12919 -0.00093 0.00000 -0.00773 -0.00847 2.12072 A4 2.08854 -0.00046 0.00000 -0.00505 -0.00584 2.08270 A5 2.10717 -0.00088 0.00000 -0.00697 -0.00747 2.09970 A6 2.02787 -0.00058 0.00000 -0.00895 -0.00951 2.01836 A7 2.09342 -0.00063 0.00000 -0.00575 -0.00663 2.08678 A8 2.10924 -0.00076 0.00000 -0.00631 -0.00695 2.10230 A9 2.03106 -0.00052 0.00000 -0.00874 -0.00941 2.02165 A10 2.06200 -0.00028 0.00000 -0.00112 -0.00114 2.06085 A11 2.06099 -0.00017 0.00000 -0.00063 -0.00062 2.06037 A12 2.12991 -0.00091 0.00000 -0.00773 -0.00848 2.12143 A13 2.09333 -0.00063 0.00000 -0.00571 -0.00659 2.08674 A14 2.10934 -0.00077 0.00000 -0.00633 -0.00696 2.10237 A15 2.03120 -0.00050 0.00000 -0.00874 -0.00943 2.02177 A16 2.08926 -0.00044 0.00000 -0.00510 -0.00588 2.08338 A17 2.10686 -0.00089 0.00000 -0.00694 -0.00744 2.09942 A18 2.02764 -0.00058 0.00000 -0.00891 -0.00947 2.01817 D1 3.04334 -0.00115 0.00000 -0.02895 -0.02892 3.01442 D2 0.27955 0.00478 0.00000 0.03679 0.03658 0.31613 D3 -0.36401 -0.00702 0.00000 -0.06994 -0.06973 -0.43374 D4 -3.12780 -0.00109 0.00000 -0.00420 -0.00423 -3.13204 D5 -3.05402 0.00118 0.00000 0.03000 0.02994 -3.02408 D6 -0.25712 -0.00537 0.00000 -0.04178 -0.04160 -0.29871 D7 0.35334 0.00703 0.00000 0.07094 0.07069 0.42403 D8 -3.13294 0.00048 0.00000 -0.00084 -0.00084 -3.13379 D9 -3.05640 0.00114 0.00000 0.02983 0.02978 -3.02662 D10 -0.25898 -0.00539 0.00000 -0.04199 -0.04180 -0.30078 D11 0.35228 0.00700 0.00000 0.07089 0.07065 0.42293 D12 -3.13348 0.00047 0.00000 -0.00093 -0.00094 -3.13442 D13 3.04408 -0.00115 0.00000 -0.02885 -0.02883 3.01526 D14 0.27977 0.00478 0.00000 0.03692 0.03671 0.31648 D15 -0.36445 -0.00703 0.00000 -0.06996 -0.06976 -0.43421 D16 -3.12876 -0.00109 0.00000 -0.00419 -0.00422 -3.13298 Item Value Threshold Converged? Maximum Force 0.011901 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.081261 0.001800 NO RMS Displacement 0.022934 0.001200 NO Predicted change in Energy=-7.173151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550334 1.829947 -0.652085 2 1 0 0.362492 1.849118 0.401249 3 6 0 0.342472 2.988699 -1.370198 4 6 0 0.635615 0.604742 -1.272748 5 1 0 0.635928 3.027476 -2.404751 6 1 0 0.287861 3.935098 -0.867137 7 1 0 0.930531 0.552555 -2.305579 8 1 0 0.790525 -0.286813 -0.696833 9 6 0 -1.599658 1.498349 -2.270003 10 1 0 -1.405825 1.475257 -3.322156 11 6 0 -1.394323 0.344993 -1.548144 12 6 0 -1.689092 2.728732 -1.653999 13 1 0 -1.681513 0.309112 -0.512371 14 1 0 -1.320980 -0.602154 -2.045981 15 1 0 -1.998316 2.782364 -0.624584 16 1 0 -1.857452 3.614523 -2.236087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070124 0.000000 3 C 1.378985 2.106436 0.000000 4 C 1.376090 2.103648 2.403889 0.000000 5 H 2.124439 3.055639 1.076067 2.674148 0.000000 6 H 2.132323 2.442476 1.073184 3.372941 1.819117 7 H 2.123752 3.054614 2.674986 1.075379 2.494365 8 H 2.130813 2.439507 3.373892 1.072634 3.731674 9 C 2.711104 3.332966 2.608191 2.605667 2.711868 10 H 3.328910 4.138896 3.026085 3.020819 2.723926 11 C 2.605706 3.024719 3.168170 2.064936 3.471513 12 C 2.612792 3.034266 2.067699 3.171900 2.461421 13 H 2.704367 2.717402 3.465915 2.456553 4.042417 14 H 3.370442 3.851201 4.014721 2.425438 4.139133 15 H 2.720932 2.738010 2.465320 3.478469 3.188779 16 H 3.389869 3.873029 2.445626 4.025195 2.567103 6 7 8 9 10 6 H 0.000000 7 H 3.731453 0.000000 8 H 4.255139 1.819947 0.000000 9 C 3.386519 2.701417 3.372632 0.000000 10 H 3.866072 2.709865 3.849826 1.070107 0.000000 11 C 4.022732 2.453923 2.428471 1.376036 2.103508 12 C 2.445980 3.467381 4.019724 1.378877 2.105751 13 H 4.141506 3.177678 2.549534 2.123737 3.054634 14 H 4.956279 2.543630 2.525489 2.130719 2.439561 15 H 2.571815 4.046720 4.147614 2.124859 3.055563 16 H 2.564988 4.141658 4.959991 2.132088 2.441305 11 12 13 14 15 11 C 0.000000 12 C 2.404227 0.000000 13 H 1.075450 2.675432 0.000000 14 H 1.072525 3.374013 1.819986 0.000000 15 H 2.675546 1.076193 2.495983 3.732843 0.000000 16 H 3.373067 1.073218 3.732010 4.254916 1.819141 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 -0.386615 1.254116 -0.342572 2 1 0 -0.454697 1.468279 -1.388834 3 6 0 0.856198 1.309683 0.252346 4 6 0 -1.441968 0.604628 0.255775 5 1 0 0.933524 1.214927 1.321440 6 1 0 1.663512 1.829037 -0.227486 7 1 0 -1.448285 0.474089 1.323183 8 1 0 -2.399772 0.565739 -0.225519 9 6 0 0.382606 -1.253548 0.342998 10 1 0 0.444632 -1.463879 1.390396 11 6 0 -0.854882 -1.307717 -0.256305 12 6 0 1.444973 -0.607031 -0.252563 13 1 0 -0.932170 -1.206064 -1.324146 14 1 0 -1.670879 -1.809797 0.225746 15 1 0 1.458631 -0.489125 -1.322191 16 1 0 2.403638 -0.583987 0.229337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552516 4.1866621 2.5586892 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 233.6520735379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.610144801 A.U. after 13 cycles Convg = 0.4864D-08 -V/T = 2.0010 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 0.028465863 0.004611792 0.006787550 2 1 0.002981463 0.000640183 0.004841007 3 6 -0.011129284 -0.001522392 0.004748196 4 6 -0.010657415 -0.000995348 0.004944173 5 1 0.000680613 0.001668191 0.002291029 6 1 0.002697588 0.000892566 0.000320529 7 1 0.001685638 -0.001227894 0.002218783 8 1 0.003914235 -0.000322260 0.000570207 9 6 -0.028888569 -0.003184896 -0.006928711 10 1 -0.003052097 -0.000572772 -0.004912110 11 6 0.010589321 0.001109519 -0.004886242 12 6 0.011373759 0.000682524 -0.004525022 13 1 -0.001216062 -0.001757041 -0.002111924 14 1 -0.003829978 -0.001378935 -0.000562789 15 1 -0.000815269 0.001189147 -0.002434825 16 1 -0.002799808 0.000167616 -0.000359853 ------------------------------------------------------------------- Cartesian Forces: Max 0.028888569 RMS 0.007210736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008434886 RMS 0.002498194 Search for a saddle point. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.05003 0.00522 0.00897 0.01010 0.01218 Eigenvalues --- 0.01279 0.01572 0.01826 0.01909 0.01977 Eigenvalues --- 0.02139 0.02343 0.02356 0.02583 0.02931 Eigenvalues --- 0.04484 0.06469 0.08317 0.09129 0.10269 Eigenvalues --- 0.10384 0.11325 0.11452 0.11609 0.11627 Eigenvalues --- 0.13596 0.15628 0.17301 0.26058 0.32688 Eigenvalues --- 0.33365 0.34758 0.36548 0.37225 0.37603 Eigenvalues --- 0.38671 0.38887 0.39095 0.39443 0.42538 Eigenvalues --- 0.42893 0.513651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 D8 R23 1 0.36494 -0.34868 0.21386 0.21103 0.20889 R29 D10 D6 R16 R26 1 0.20767 0.20708 0.20608 -0.20464 -0.20336 RFO step: Lambda0=2.166664730D-09 Lambda=-1.20898636D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02336529 RMS(Int)= 0.00049432 Iteration 2 RMS(Cart)= 0.00036925 RMS(Int)= 0.00030429 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00030429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02224 -0.00044 0.00000 0.00260 0.00276 2.02500 R2 2.60590 -0.00173 0.00000 0.00606 0.00605 2.61196 R3 2.60043 -0.00119 0.00000 0.00767 0.00765 2.60808 R4 5.12324 0.00843 0.00000 0.10032 0.10005 5.22329 R5 4.92407 0.00278 0.00000 0.03173 0.03179 4.95587 R6 4.93746 0.00241 0.00000 0.02757 0.02761 4.96507 R7 5.11051 0.00177 0.00000 0.02576 0.02605 5.13656 R8 5.14182 0.00139 0.00000 0.01879 0.01907 5.16089 R9 5.71589 0.00443 0.00000 0.08382 0.08368 5.79957 R10 5.73393 0.00423 0.00000 0.07926 0.07911 5.81304 R11 2.03347 -0.00016 0.00000 -0.00088 -0.00078 2.03269 R12 2.02802 0.00001 0.00000 0.00197 0.00193 2.02995 R13 4.92877 0.00255 0.00000 0.03005 0.03009 4.95886 R14 5.71847 0.00439 0.00000 0.08296 0.08278 5.80126 R15 3.90739 -0.00243 0.00000 -0.05020 -0.04998 3.85740 R16 4.65878 -0.00412 0.00000 -0.06110 -0.06142 4.59736 R17 4.62156 0.00140 0.00000 0.00041 0.00048 4.62204 R18 2.03217 -0.00011 0.00000 -0.00056 -0.00047 2.03170 R19 2.02699 0.00000 0.00000 0.00205 0.00204 2.02902 R20 4.92400 0.00271 0.00000 0.03124 0.03130 4.95530 R21 5.70852 0.00441 0.00000 0.08473 0.08458 5.79310 R22 3.90216 -0.00224 0.00000 -0.04746 -0.04722 3.85494 R23 4.64221 -0.00371 0.00000 -0.05593 -0.05623 4.58598 R24 4.58341 0.00227 0.00000 0.01543 0.01546 4.59887 R25 5.12469 0.00158 0.00000 0.02293 0.02324 5.14792 R26 4.65141 -0.00406 0.00000 -0.05947 -0.05980 4.59161 R27 4.62223 0.00145 0.00000 0.00060 0.00067 4.62290 R28 5.10494 0.00178 0.00000 0.02666 0.02696 5.13190 R29 4.63724 -0.00363 0.00000 -0.05459 -0.05490 4.58234 R30 4.58914 0.00214 0.00000 0.01341 0.01344 4.60258 R31 2.02221 -0.00045 0.00000 0.00258 0.00276 2.02497 R32 2.60033 -0.00120 0.00000 0.00768 0.00766 2.60799 R33 2.60570 -0.00175 0.00000 0.00607 0.00608 2.61178 R34 2.03231 -0.00011 0.00000 -0.00058 -0.00049 2.03182 R35 2.02678 0.00001 0.00000 0.00210 0.00209 2.02886 R36 2.03371 -0.00015 0.00000 -0.00092 -0.00082 2.03289 R37 2.02809 0.00001 0.00000 0.00195 0.00191 2.03000 A1 2.06130 -0.00012 0.00000 -0.00037 -0.00026 2.06104 A2 2.06098 -0.00019 0.00000 -0.00056 -0.00047 2.06051 A3 2.12072 -0.00076 0.00000 -0.00772 -0.00839 2.11233 A4 2.08270 -0.00041 0.00000 -0.00452 -0.00519 2.07751 A5 2.09970 -0.00060 0.00000 -0.00732 -0.00768 2.09202 A6 2.01836 -0.00064 0.00000 -0.01018 -0.01062 2.00774 A7 2.08678 -0.00050 0.00000 -0.00566 -0.00647 2.08031 A8 2.10230 -0.00058 0.00000 -0.00745 -0.00798 2.09432 A9 2.02165 -0.00062 0.00000 -0.01057 -0.01117 2.01048 A10 2.06085 -0.00019 0.00000 -0.00065 -0.00055 2.06030 A11 2.06037 -0.00013 0.00000 -0.00026 -0.00014 2.06023 A12 2.12143 -0.00075 0.00000 -0.00779 -0.00847 2.11296 A13 2.08674 -0.00050 0.00000 -0.00563 -0.00643 2.08031 A14 2.10237 -0.00058 0.00000 -0.00747 -0.00800 2.09437 A15 2.02177 -0.00061 0.00000 -0.01059 -0.01120 2.01057 A16 2.08338 -0.00040 0.00000 -0.00463 -0.00529 2.07809 A17 2.09942 -0.00061 0.00000 -0.00727 -0.00763 2.09179 A18 2.01817 -0.00064 0.00000 -0.01013 -0.01057 2.00759 D1 3.01442 -0.00111 0.00000 -0.03514 -0.03512 2.97930 D2 0.31613 0.00323 0.00000 0.02341 0.02319 0.33932 D3 -0.43374 -0.00510 0.00000 -0.06732 -0.06715 -0.50089 D4 -3.13204 -0.00075 0.00000 -0.00878 -0.00884 -3.14087 D5 -3.02408 0.00114 0.00000 0.03718 0.03712 -2.98696 D6 -0.29871 -0.00364 0.00000 -0.03008 -0.02986 -0.32857 D7 0.42403 0.00511 0.00000 0.06932 0.06910 0.49313 D8 -3.13379 0.00033 0.00000 0.00207 0.00212 -3.13167 D9 -3.02662 0.00111 0.00000 0.03728 0.03724 -2.98938 D10 -0.30078 -0.00365 0.00000 -0.03007 -0.02984 -0.33062 D11 0.42293 0.00510 0.00000 0.06944 0.06922 0.49215 D12 -3.13442 0.00033 0.00000 0.00209 0.00214 -3.13228 D13 3.01526 -0.00112 0.00000 -0.03509 -0.03508 2.98018 D14 0.31648 0.00324 0.00000 0.02355 0.02334 0.33982 D15 -0.43421 -0.00511 0.00000 -0.06730 -0.06713 -0.50134 D16 -3.13298 -0.00075 0.00000 -0.00866 -0.00871 3.14149 Item Value Threshold Converged? Maximum Force 0.008435 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.091215 0.001800 NO RMS Displacement 0.023410 0.001200 NO Predicted change in Energy=-5.015290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571481 1.833778 -0.636947 2 1 0 0.409295 1.856646 0.422047 3 6 0 0.327587 2.987646 -1.357744 4 6 0 0.621119 0.603114 -1.259666 5 1 0 0.626134 3.031104 -2.390223 6 1 0 0.293640 3.935842 -0.854067 7 1 0 0.924030 0.548488 -2.289793 8 1 0 0.802718 -0.283718 -0.682248 9 6 0 -1.621301 1.495170 -2.285280 10 1 0 -1.454094 1.468751 -3.343394 11 6 0 -1.379872 0.345315 -1.561267 12 6 0 -1.673660 2.729826 -1.666355 13 1 0 -1.673378 0.305048 -0.527697 14 1 0 -1.334314 -0.603931 -2.060802 15 1 0 -1.987949 2.786565 -0.639098 16 1 0 -1.862837 3.612354 -2.248873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071585 0.000000 3 C 1.382188 2.110330 0.000000 4 C 1.380137 2.108167 2.404533 0.000000 5 H 2.123806 3.055361 1.075654 2.678306 0.000000 6 H 2.131434 2.442314 1.074206 3.373252 1.813526 7 H 2.123243 3.054555 2.678424 1.075129 2.502441 8 H 2.130566 2.440370 3.373999 1.073713 3.733149 9 C 2.764046 3.403470 2.624114 2.622231 2.724164 10 H 3.400155 4.219150 3.069892 3.065577 2.770710 11 C 2.622531 3.069002 3.152579 2.039948 3.453215 12 C 2.627403 3.076129 2.041250 3.155046 2.429775 13 H 2.718151 2.765321 3.448068 2.426796 4.023449 14 H 3.406148 3.906297 4.019407 2.433618 4.143109 15 H 2.731024 2.781647 2.432816 3.458295 3.155894 16 H 3.418705 3.921595 2.445880 4.025432 2.559846 6 7 8 9 10 6 H 0.000000 7 H 3.732676 0.000000 8 H 4.253630 1.814245 0.000000 9 C 3.416467 2.715684 3.407348 0.000000 10 H 3.916358 2.759064 3.904619 1.071569 0.000000 11 C 4.024010 2.424870 2.435581 1.380091 2.107983 12 C 2.446335 3.448900 4.022731 1.382095 2.109735 13 H 4.142262 3.148138 2.549820 2.123253 3.054577 14 H 4.971517 2.545707 2.563174 2.130487 2.440368 15 H 2.563727 4.026588 4.149256 2.124158 3.055299 16 H 2.588536 4.141930 4.973819 2.131228 2.441328 11 12 13 14 15 11 C 0.000000 12 C 2.404839 0.000000 13 H 1.075190 2.678823 0.000000 14 H 1.073629 3.374119 1.814282 0.000000 15 H 2.679525 1.075757 2.503855 3.734159 0.000000 16 H 3.373367 1.074230 3.733178 4.253442 1.813548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341951 0.089031 -0.320730 2 1 0 -1.613926 0.105313 -1.357098 3 6 0 -0.903878 1.266425 0.255708 4 6 0 -1.065521 -1.132667 0.258769 5 1 0 -0.771407 1.307735 1.322374 6 1 0 -1.130253 2.207085 -0.211014 7 1 0 -0.931968 -1.189549 1.324053 8 1 0 -1.406126 -2.037588 -0.208099 9 6 0 1.340456 -0.091759 0.321114 10 1 0 1.607700 -0.111901 1.358628 11 6 0 0.903122 -1.265049 -0.259215 12 6 0 1.067776 1.134145 -0.255941 13 1 0 0.765405 -1.303495 -1.324856 14 1 0 1.117285 -2.207519 0.208292 15 1 0 0.945656 1.193863 -1.323075 16 1 0 1.417607 2.035304 0.212567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720018 4.1602139 2.5419181 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 233.3494809380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615096088 A.U. after 14 cycles Convg = 0.2654D-08 -V/T = 2.0012 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 0.017976367 0.002878545 0.004378503 2 1 0.002812828 0.000570883 0.003684000 3 6 -0.006968109 -0.000624262 0.002911663 4 6 -0.006531360 -0.000826662 0.003073809 5 1 0.000633494 0.001357121 0.001709408 6 1 0.001398815 0.000573788 0.000109580 7 1 0.001400562 -0.001029460 0.001661565 8 1 0.002204261 -0.000342271 0.000302072 9 6 -0.018262740 -0.002057889 -0.004460459 10 1 -0.002892017 -0.000489502 -0.003748883 11 6 0.006545880 0.000482900 -0.003005205 12 6 0.007052355 0.000741607 -0.002787803 13 1 -0.001021719 -0.001451573 -0.001575861 14 1 -0.002122554 -0.000939862 -0.000290417 15 1 -0.000746223 0.000961621 -0.001826566 16 1 -0.001479840 0.000195015 -0.000135406 ------------------------------------------------------------------- Cartesian Forces: Max 0.018262740 RMS 0.004586210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005345328 RMS 0.001624427 Search for a saddle point. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04975 0.00522 0.00961 0.01022 0.01215 Eigenvalues --- 0.01278 0.01570 0.01813 0.01901 0.01972 Eigenvalues --- 0.02124 0.02339 0.02351 0.02571 0.03082 Eigenvalues --- 0.04452 0.06204 0.08168 0.08929 0.10127 Eigenvalues --- 0.10238 0.11084 0.11288 0.11411 0.11453 Eigenvalues --- 0.13481 0.15440 0.17221 0.26017 0.32599 Eigenvalues --- 0.33300 0.34725 0.36410 0.37034 0.37438 Eigenvalues --- 0.38561 0.38843 0.39053 0.39352 0.42423 Eigenvalues --- 0.42858 0.511161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 D12 R23 D8 1 0.36460 -0.34937 0.21207 0.20941 0.20923 R29 R16 R26 D10 D6 1 0.20823 -0.20628 -0.20505 0.20482 0.20379 RFO step: Lambda0=9.104319030D-08 Lambda=-6.38724636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.02402453 RMS(Int)= 0.00041730 Iteration 2 RMS(Cart)= 0.00032139 RMS(Int)= 0.00025186 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02500 -0.00022 0.00000 0.00342 0.00365 2.02865 R2 2.61196 -0.00065 0.00000 0.00677 0.00681 2.61876 R3 2.60808 -0.00034 0.00000 0.00875 0.00879 2.61687 R4 5.22329 0.00535 0.00000 0.09418 0.09397 5.31726 R5 4.95587 0.00187 0.00000 0.03365 0.03369 4.98956 R6 4.96507 0.00164 0.00000 0.02998 0.03002 4.99509 R7 5.13656 0.00138 0.00000 0.03433 0.03457 5.17113 R8 5.16089 0.00110 0.00000 0.02542 0.02565 5.18654 R9 5.79957 0.00314 0.00000 0.09327 0.09307 5.89264 R10 5.81304 0.00299 0.00000 0.08825 0.08806 5.90110 R11 2.03269 -0.00030 0.00000 -0.00101 -0.00091 2.03178 R12 2.02995 0.00010 0.00000 0.00173 0.00165 2.03161 R13 4.95886 0.00174 0.00000 0.03273 0.03276 4.99161 R14 5.80126 0.00311 0.00000 0.09290 0.09269 5.89394 R15 3.85740 -0.00161 0.00000 -0.03956 -0.03933 3.81807 R16 4.59736 -0.00269 0.00000 -0.05099 -0.05130 4.54606 R17 4.62204 0.00071 0.00000 -0.00144 -0.00131 4.62073 R18 2.03170 -0.00025 0.00000 -0.00060 -0.00050 2.03120 R19 2.02902 0.00015 0.00000 0.00206 0.00199 2.03101 R20 4.95530 0.00183 0.00000 0.03363 0.03367 4.98897 R21 5.79310 0.00314 0.00000 0.09531 0.09510 5.88820 R22 3.85494 -0.00149 0.00000 -0.03905 -0.03881 3.81613 R23 4.58598 -0.00240 0.00000 -0.04653 -0.04683 4.53915 R24 4.59887 0.00129 0.00000 0.01093 0.01105 4.60992 R25 5.14792 0.00125 0.00000 0.03062 0.03087 5.17879 R26 4.59161 -0.00265 0.00000 -0.04878 -0.04909 4.54252 R27 4.62290 0.00073 0.00000 -0.00164 -0.00150 4.62140 R28 5.13190 0.00140 0.00000 0.03599 0.03624 5.16814 R29 4.58234 -0.00235 0.00000 -0.04498 -0.04529 4.53705 R30 4.60258 0.00120 0.00000 0.00907 0.00919 4.61177 R31 2.02497 -0.00023 0.00000 0.00343 0.00368 2.02865 R32 2.60799 -0.00034 0.00000 0.00878 0.00882 2.61681 R33 2.61178 -0.00067 0.00000 0.00683 0.00688 2.61866 R34 2.03182 -0.00025 0.00000 -0.00063 -0.00053 2.03129 R35 2.02886 0.00016 0.00000 0.00213 0.00206 2.03092 R36 2.03289 -0.00030 0.00000 -0.00108 -0.00098 2.03191 R37 2.03000 0.00009 0.00000 0.00171 0.00164 2.03164 A1 2.06104 -0.00009 0.00000 0.00031 0.00051 2.06155 A2 2.06051 -0.00010 0.00000 0.00040 0.00060 2.06111 A3 2.11233 -0.00052 0.00000 -0.00659 -0.00716 2.10517 A4 2.07751 -0.00028 0.00000 -0.00318 -0.00367 2.07384 A5 2.09202 -0.00035 0.00000 -0.00706 -0.00724 2.08478 A6 2.00774 -0.00054 0.00000 -0.01039 -0.01068 1.99706 A7 2.08031 -0.00031 0.00000 -0.00459 -0.00523 2.07508 A8 2.09432 -0.00037 0.00000 -0.00792 -0.00825 2.08607 A9 2.01048 -0.00056 0.00000 -0.01139 -0.01184 1.99864 A10 2.06030 -0.00010 0.00000 0.00039 0.00059 2.06089 A11 2.06023 -0.00009 0.00000 0.00054 0.00075 2.06099 A12 2.11296 -0.00052 0.00000 -0.00678 -0.00735 2.10560 A13 2.08031 -0.00031 0.00000 -0.00457 -0.00521 2.07510 A14 2.09437 -0.00037 0.00000 -0.00794 -0.00828 2.08609 A15 2.01057 -0.00055 0.00000 -0.01143 -0.01189 1.99869 A16 2.07809 -0.00028 0.00000 -0.00335 -0.00385 2.07424 A17 2.09179 -0.00036 0.00000 -0.00699 -0.00718 2.08460 A18 2.00759 -0.00054 0.00000 -0.01035 -0.01065 1.99694 D1 2.97930 -0.00094 0.00000 -0.04279 -0.04281 2.93649 D2 0.33932 0.00180 0.00000 0.00559 0.00537 0.34469 D3 -0.50089 -0.00328 0.00000 -0.06220 -0.06209 -0.56298 D4 -3.14087 -0.00054 0.00000 -0.01381 -0.01391 3.12840 D5 -2.98696 0.00095 0.00000 0.04579 0.04576 -2.94120 D6 -0.32857 -0.00205 0.00000 -0.01238 -0.01215 -0.34072 D7 0.49313 0.00330 0.00000 0.06520 0.06505 0.55819 D8 -3.13167 0.00029 0.00000 0.00703 0.00715 -3.12452 D9 -2.98938 0.00095 0.00000 0.04637 0.04636 -2.94303 D10 -0.33062 -0.00205 0.00000 -0.01196 -0.01171 -0.34234 D11 0.49215 0.00329 0.00000 0.06556 0.06541 0.55756 D12 -3.13228 0.00029 0.00000 0.00723 0.00734 -3.12494 D13 2.98018 -0.00094 0.00000 -0.04291 -0.04294 2.93724 D14 0.33982 0.00181 0.00000 0.00565 0.00543 0.34525 D15 -0.50134 -0.00328 0.00000 -0.06213 -0.06203 -0.56337 D16 3.14149 -0.00053 0.00000 -0.01357 -0.01366 3.12783 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.103615 0.001800 NO RMS Displacement 0.024088 0.001200 NO Predicted change in Energy=-2.957248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591862 1.837558 -0.623575 2 1 0 0.461810 1.865381 0.441670 3 6 0 0.315327 2.987641 -1.345552 4 6 0 0.608770 0.600840 -1.246374 5 1 0 0.618976 3.038535 -2.375697 6 1 0 0.295089 3.936593 -0.840695 7 1 0 0.921445 0.540574 -2.272988 8 1 0 0.809745 -0.281463 -0.666482 9 6 0 -1.642346 1.492299 -2.298817 10 1 0 -1.508925 1.462040 -3.363577 11 6 0 -1.367244 0.344557 -1.574552 12 6 0 -1.660922 2.731352 -1.678599 13 1 0 -1.667886 0.296365 -0.543666 14 1 0 -1.342321 -0.605314 -2.076691 15 1 0 -1.980594 2.793782 -0.653877 16 1 0 -1.864187 3.611259 -2.261935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073516 0.000000 3 C 1.385790 2.115441 0.000000 4 C 1.384788 2.114274 2.406817 0.000000 5 H 2.124385 3.055904 1.075170 2.686602 0.000000 6 H 2.131001 2.441757 1.075081 3.374941 1.807662 7 H 2.123995 3.055446 2.686197 1.074865 2.518302 8 H 2.130625 2.440901 3.375296 1.074766 3.739009 9 C 2.813774 3.475188 2.641448 2.640050 2.740499 10 H 3.473029 4.304230 3.118939 3.115903 2.826519 11 C 2.640361 3.118252 3.141557 2.019409 3.441572 12 C 2.643289 3.122729 2.020436 3.142834 2.403797 13 H 2.736444 2.822819 3.437895 2.402013 4.013175 14 H 3.438056 3.962495 4.023890 2.439465 4.148942 15 H 2.744597 2.833282 2.405670 3.444540 3.127672 16 H 3.444186 3.970873 2.445187 4.026103 2.550893 6 7 8 9 10 6 H 0.000000 7 H 3.738547 0.000000 8 H 4.252907 1.808060 0.000000 9 C 3.443014 2.734863 3.438532 0.000000 10 H 3.967721 2.818720 3.961105 1.073514 0.000000 11 C 4.025496 2.400902 2.440445 1.384757 2.114108 12 C 2.445540 3.438230 4.025621 1.385737 2.115043 13 H 4.146415 3.123272 2.547082 2.124021 3.055481 14 H 4.983745 2.544843 2.593252 2.130572 2.440858 15 H 2.553360 4.015009 4.152503 2.124640 3.055893 16 H 2.605424 4.145959 4.984843 2.130860 2.441100 11 12 13 14 15 11 C 0.000000 12 C 2.407044 0.000000 13 H 1.074911 2.686500 0.000000 14 H 1.074719 3.375400 1.808088 0.000000 15 H 2.687479 1.075241 2.519330 3.739738 0.000000 16 H 3.375024 1.075097 3.738917 4.252781 1.807669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374751 0.019238 -0.300002 2 1 0 -1.698182 0.022566 -1.323632 3 6 0 -0.958613 1.217823 0.257345 4 6 0 -0.993405 -1.188741 0.259460 5 1 0 -0.815577 1.272595 1.321550 6 1 0 -1.255744 2.144538 -0.199506 7 1 0 -0.847344 -1.245507 1.322840 8 1 0 -1.313240 -2.107979 -0.196424 9 6 0 1.373960 -0.020930 0.300248 10 1 0 1.694421 -0.027061 1.324797 11 6 0 0.957911 -1.217116 -0.259746 12 6 0 0.994917 1.189642 -0.257523 13 1 0 0.811544 -1.269557 -1.323353 14 1 0 1.249791 -2.145351 0.196550 15 1 0 0.855717 1.249385 -1.322040 16 1 0 1.318512 2.106873 0.200525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5842921 4.1270486 2.5206242 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 232.9177048693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.618016792 A.U. after 12 cycles Convg = 0.5369D-08 -V/T = 2.0014 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 0.009024108 0.001489125 0.002252552 2 1 0.002064981 0.000385522 0.002043893 3 6 -0.002873239 -0.000268839 0.001472219 4 6 -0.002745818 -0.000304368 0.001477393 5 1 0.000504948 0.000888167 0.001054890 6 1 0.000482602 0.000314604 0.000065711 7 1 0.000988766 -0.000679567 0.001033399 8 1 0.000879530 -0.000286451 0.000182025 9 6 -0.009179946 -0.000991067 -0.002299153 10 1 -0.002134217 -0.000330556 -0.002080135 11 6 0.002739016 0.000239194 -0.001432916 12 6 0.002923583 0.000257771 -0.001404476 13 1 -0.000744414 -0.000967161 -0.000981831 14 1 -0.000811212 -0.000531240 -0.000169240 15 1 -0.000581852 0.000610511 -0.001133557 16 1 -0.000536836 0.000174356 -0.000080773 ------------------------------------------------------------------- Cartesian Forces: Max 0.009179946 RMS 0.002277558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002735858 RMS 0.000848272 Search for a saddle point. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04948 0.00521 0.00907 0.01106 0.01213 Eigenvalues --- 0.01277 0.01568 0.01809 0.01895 0.01968 Eigenvalues --- 0.02110 0.02335 0.02346 0.02560 0.03192 Eigenvalues --- 0.04422 0.05942 0.08023 0.08730 0.09982 Eigenvalues --- 0.10086 0.10881 0.11141 0.11239 0.11287 Eigenvalues --- 0.13377 0.15262 0.17135 0.25979 0.32486 Eigenvalues --- 0.33233 0.34697 0.36279 0.36872 0.37270 Eigenvalues --- 0.38462 0.38806 0.39012 0.39276 0.42316 Eigenvalues --- 0.42830 0.508251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 R23 D12 R29 1 0.36466 -0.34931 0.21079 0.21011 0.20966 R16 D8 R26 D10 D6 1 -0.20749 0.20725 -0.20635 0.20283 0.20175 RFO step: Lambda0=2.986774130D-09 Lambda=-2.23430014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.02439385 RMS(Int)= 0.00033805 Iteration 2 RMS(Cart)= 0.00028400 RMS(Int)= 0.00018212 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 -0.00020 0.00000 0.00376 0.00402 2.03267 R2 2.61876 -0.00032 0.00000 0.00627 0.00636 2.62512 R3 2.61687 -0.00011 0.00000 0.00830 0.00840 2.62527 R4 5.31726 0.00274 0.00000 0.08459 0.08451 5.40177 R5 4.98956 0.00105 0.00000 0.03837 0.03840 5.02795 R6 4.99509 0.00094 0.00000 0.03542 0.03547 5.03056 R7 5.17113 0.00090 0.00000 0.04716 0.04728 5.21841 R8 5.18654 0.00072 0.00000 0.03636 0.03645 5.22299 R9 5.89264 0.00174 0.00000 0.10128 0.10105 5.99369 R10 5.90110 0.00167 0.00000 0.09637 0.09617 5.99728 R11 2.03178 -0.00034 0.00000 -0.00097 -0.00089 2.03089 R12 2.03161 0.00009 0.00000 0.00125 0.00114 2.03275 R13 4.99161 0.00100 0.00000 0.03822 0.03826 5.02987 R14 5.89394 0.00173 0.00000 0.10191 0.10168 5.99562 R15 3.81807 -0.00064 0.00000 -0.01810 -0.01791 3.80016 R16 4.54606 -0.00133 0.00000 -0.02979 -0.03001 4.51604 R17 4.62073 0.00034 0.00000 0.00451 0.00468 4.62541 R18 2.03120 -0.00029 0.00000 -0.00049 -0.00040 2.03080 R19 2.03101 0.00017 0.00000 0.00173 0.00161 2.03263 R20 4.98897 0.00104 0.00000 0.03889 0.03891 5.02788 R21 5.88820 0.00175 0.00000 0.10466 0.10441 5.99261 R22 3.81613 -0.00062 0.00000 -0.01919 -0.01900 3.79713 R23 4.53915 -0.00117 0.00000 -0.02546 -0.02569 4.51345 R24 4.60992 0.00060 0.00000 0.01159 0.01178 4.62170 R25 5.17879 0.00081 0.00000 0.04233 0.04244 5.22124 R26 4.54252 -0.00130 0.00000 -0.02709 -0.02731 4.51521 R27 4.62140 0.00036 0.00000 0.00395 0.00413 4.62553 R28 5.16814 0.00092 0.00000 0.04956 0.04970 5.21784 R29 4.53705 -0.00114 0.00000 -0.02379 -0.02402 4.51303 R30 4.61177 0.00056 0.00000 0.01007 0.01026 4.62203 R31 2.02865 -0.00022 0.00000 0.00378 0.00407 2.03272 R32 2.61681 -0.00012 0.00000 0.00835 0.00845 2.62526 R33 2.61866 -0.00034 0.00000 0.00636 0.00646 2.62513 R34 2.03129 -0.00030 0.00000 -0.00054 -0.00044 2.03085 R35 2.03092 0.00018 0.00000 0.00180 0.00169 2.03261 R36 2.03191 -0.00034 0.00000 -0.00106 -0.00097 2.03094 R37 2.03164 0.00009 0.00000 0.00123 0.00113 2.03277 A1 2.06155 -0.00005 0.00000 0.00106 0.00125 2.06279 A2 2.06111 -0.00003 0.00000 0.00143 0.00164 2.06275 A3 2.10517 -0.00025 0.00000 -0.00351 -0.00390 2.10126 A4 2.07384 -0.00010 0.00000 -0.00082 -0.00110 2.07274 A5 2.08478 -0.00015 0.00000 -0.00601 -0.00604 2.07873 A6 1.99706 -0.00033 0.00000 -0.00918 -0.00933 1.98773 A7 2.07508 -0.00012 0.00000 -0.00206 -0.00244 2.07264 A8 2.08607 -0.00017 0.00000 -0.00731 -0.00741 2.07865 A9 1.99864 -0.00035 0.00000 -0.01039 -0.01064 1.98799 A10 2.06089 -0.00003 0.00000 0.00154 0.00176 2.06265 A11 2.06099 -0.00005 0.00000 0.00143 0.00163 2.06261 A12 2.10560 -0.00025 0.00000 -0.00381 -0.00422 2.10138 A13 2.07510 -0.00012 0.00000 -0.00207 -0.00245 2.07265 A14 2.08609 -0.00017 0.00000 -0.00733 -0.00745 2.07864 A15 1.99869 -0.00035 0.00000 -0.01044 -0.01070 1.98799 A16 2.07424 -0.00011 0.00000 -0.00108 -0.00136 2.07288 A17 2.08460 -0.00015 0.00000 -0.00591 -0.00595 2.07865 A18 1.99694 -0.00033 0.00000 -0.00913 -0.00929 1.98766 D1 2.93649 -0.00061 0.00000 -0.04896 -0.04901 2.88748 D2 0.34469 0.00065 0.00000 -0.01448 -0.01467 0.33002 D3 -0.56298 -0.00167 0.00000 -0.05181 -0.05180 -0.61478 D4 3.12840 -0.00041 0.00000 -0.01734 -0.01746 3.11094 D5 -2.94120 0.00063 0.00000 0.05290 0.05293 -2.88827 D6 -0.34072 -0.00078 0.00000 0.00994 0.01015 -0.33057 D7 0.55819 0.00169 0.00000 0.05583 0.05580 0.61399 D8 -3.12452 0.00029 0.00000 0.01286 0.01302 -3.11150 D9 -2.94303 0.00063 0.00000 0.05414 0.05419 -2.88884 D10 -0.34234 -0.00077 0.00000 0.01097 0.01120 -0.33114 D11 0.55756 0.00169 0.00000 0.05640 0.05637 0.61393 D12 -3.12494 0.00029 0.00000 0.01323 0.01338 -3.11155 D13 2.93724 -0.00062 0.00000 -0.04943 -0.04951 2.88773 D14 0.34525 0.00065 0.00000 -0.01476 -0.01494 0.33031 D15 -0.56337 -0.00167 0.00000 -0.05167 -0.05167 -0.61504 D16 3.12783 -0.00040 0.00000 -0.01699 -0.01711 3.11073 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.113314 0.001800 NO RMS Displacement 0.024486 0.001200 NO Predicted change in Energy=-1.191528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611105 1.841156 -0.612926 2 1 0 0.518549 1.874881 0.458195 3 6 0 0.308652 2.989216 -1.334196 4 6 0 0.601759 0.598307 -1.233575 5 1 0 0.617021 3.050465 -2.361882 6 1 0 0.294200 3.937437 -0.826486 7 1 0 0.925513 0.528569 -2.255927 8 1 0 0.811739 -0.279865 -0.649040 9 6 0 -1.662367 1.489823 -2.309654 10 1 0 -1.568889 1.455267 -3.380695 11 6 0 -1.359600 0.342442 -1.587294 12 6 0 -1.653914 2.733190 -1.690197 13 1 0 -1.667658 0.282291 -0.559474 14 1 0 -1.345066 -0.606148 -2.094155 15 1 0 -1.979007 2.804136 -0.668276 16 1 0 -1.863437 3.610832 -2.275827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075642 0.000000 3 C 1.389155 2.120959 0.000000 4 C 1.389232 2.121002 2.410909 0.000000 5 H 2.126337 3.056883 1.074700 2.699331 0.000000 6 H 2.130829 2.440262 1.075687 3.377885 1.802324 7 H 2.126308 3.056899 2.699053 1.074655 2.542903 8 H 2.130795 2.440258 3.377784 1.075620 3.750046 9 C 2.858495 3.544806 2.661693 2.660641 2.762959 10 H 3.544266 4.389823 3.172745 3.171153 2.891511 11 C 2.660679 3.171725 3.138875 2.009356 3.440989 12 C 2.662057 3.173623 2.010958 3.139154 2.389345 13 H 2.761463 2.889895 3.439977 2.388416 4.016369 14 H 3.465536 4.017842 4.029759 2.445698 4.158399 15 H 2.763887 2.893136 2.389788 3.441743 3.109395 16 H 3.467038 4.020232 2.447661 4.029738 2.544423 6 7 8 9 10 6 H 0.000000 7 H 3.749965 0.000000 8 H 4.252643 1.802386 0.000000 9 C 3.466808 2.761163 3.465636 0.000000 10 H 4.019484 2.888929 4.017463 1.075668 0.000000 11 C 4.029625 2.388190 2.445873 1.389228 2.120959 12 C 2.447725 3.440036 4.030130 1.389158 2.120872 13 H 4.156956 3.108560 2.543904 2.126333 3.056946 14 H 4.993830 2.543478 2.616605 2.130778 2.440228 15 H 2.544970 4.016849 4.159289 2.126452 3.056937 16 H 2.619668 4.156800 4.994049 2.130787 2.440073 11 12 13 14 15 11 C 0.000000 12 C 2.410993 0.000000 13 H 1.074679 2.699190 0.000000 14 H 1.075612 3.377831 1.802397 0.000000 15 H 2.699666 1.074728 2.543320 3.750339 0.000000 16 H 3.377915 1.075695 3.750118 4.252603 1.802314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401061 0.002444 -0.282747 2 1 0 -1.775271 0.002697 -1.291198 3 6 0 -0.969560 1.207360 0.257376 4 6 0 -0.973280 -1.203546 0.258138 5 1 0 -0.819366 1.273607 1.319466 6 1 0 -1.291027 2.128637 -0.195404 7 1 0 -0.822610 -1.269294 1.320145 8 1 0 -1.298047 -2.124000 -0.193801 9 6 0 1.400930 -0.002906 0.282768 10 1 0 1.774382 -0.004097 1.291526 11 6 0 0.968600 -1.207232 -0.258198 12 6 0 0.974388 1.203754 -0.257410 13 1 0 0.817931 -1.272431 -1.320263 14 1 0 1.289680 -2.128919 0.193843 15 1 0 0.824949 1.270879 -1.319579 16 1 0 1.299276 2.123673 0.195707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891372 4.0797479 2.4927070 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 232.2709719658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619204624 A.U. after 12 cycles Convg = 0.2170D-08 -V/T = 2.0016 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 0.002264985 0.000494927 0.000499619 2 1 0.000680102 0.000090396 0.000205665 3 6 0.000286247 -0.000442560 0.000591308 4 6 -0.000110933 0.000412582 0.000447712 5 1 0.000096302 0.000249500 0.000370773 6 1 0.000017487 0.000143946 0.000144317 7 1 0.000252142 -0.000202726 0.000382784 8 1 0.000127367 -0.000159624 0.000168009 9 6 -0.002306788 -0.000112934 -0.000532170 10 1 -0.000704503 -0.000101730 -0.000194387 11 6 -0.000001408 0.000386081 -0.000462558 12 6 -0.000165210 -0.000561248 -0.000536671 13 1 -0.000182533 -0.000284218 -0.000375750 14 1 -0.000086224 -0.000203877 -0.000156155 15 1 -0.000120995 0.000171111 -0.000399580 16 1 -0.000046038 0.000120373 -0.000152916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306788 RMS 0.000567292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815563 RMS 0.000274204 Search for a saddle point. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.04926 0.00521 0.00849 0.01149 0.01211 Eigenvalues --- 0.01276 0.01567 0.01823 0.01900 0.01964 Eigenvalues --- 0.02099 0.02332 0.02344 0.02551 0.03212 Eigenvalues --- 0.04388 0.05719 0.07908 0.08572 0.09847 Eigenvalues --- 0.09961 0.10734 0.11023 0.11110 0.11153 Eigenvalues --- 0.13299 0.15115 0.17053 0.25948 0.32350 Eigenvalues --- 0.33133 0.34681 0.36180 0.36769 0.37114 Eigenvalues --- 0.38398 0.38778 0.38963 0.39226 0.42234 Eigenvalues --- 0.42806 0.505741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 R23 R29 R16 1 0.36487 -0.34883 0.21281 0.21171 -0.20837 D12 R26 D8 D10 D6 1 0.20778 -0.20739 0.20490 0.20066 0.19953 RFO step: Lambda0=3.606302912D-07 Lambda=-2.03032967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016483 RMS(Int)= 0.00004564 Iteration 2 RMS(Cart)= 0.00004151 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00032 0.00000 0.00088 0.00091 2.03358 R2 2.62512 -0.00058 0.00000 0.00137 0.00139 2.62651 R3 2.62527 -0.00041 0.00000 0.00167 0.00169 2.62696 R4 5.40177 0.00082 0.00000 0.03185 0.03186 5.43363 R5 5.02795 0.00035 0.00000 0.02149 0.02149 5.04944 R6 5.03056 0.00033 0.00000 0.02026 0.02026 5.05082 R7 5.21841 0.00027 0.00000 0.02648 0.02647 5.24488 R8 5.22299 0.00019 0.00000 0.02123 0.02121 5.24420 R9 5.99369 0.00038 0.00000 0.04426 0.04423 6.03793 R10 5.99728 0.00039 0.00000 0.04255 0.04253 6.03981 R11 2.03089 -0.00021 0.00000 -0.00054 -0.00054 2.03035 R12 2.03275 0.00004 0.00000 0.00046 0.00044 2.03320 R13 5.02987 0.00034 0.00000 0.02091 0.02092 5.05079 R14 5.99562 0.00040 0.00000 0.04419 0.04416 6.03978 R15 3.80016 0.00023 0.00000 0.00776 0.00778 3.80794 R16 4.51604 -0.00031 0.00000 0.00041 0.00040 4.51644 R17 4.62541 0.00025 0.00000 0.01008 0.01011 4.63552 R18 2.03080 -0.00019 0.00000 -0.00038 -0.00037 2.03044 R19 2.03263 0.00010 0.00000 0.00068 0.00066 2.03329 R20 5.02788 0.00035 0.00000 0.02155 0.02155 5.04944 R21 5.99261 0.00038 0.00000 0.04533 0.04530 6.03791 R22 3.79713 0.00012 0.00000 0.00858 0.00860 3.80573 R23 4.51345 -0.00030 0.00000 0.00374 0.00373 4.51718 R24 4.62170 0.00026 0.00000 0.01062 0.01065 4.63235 R25 5.22124 0.00021 0.00000 0.02293 0.02293 5.24416 R26 4.51521 -0.00030 0.00000 0.00123 0.00121 4.51642 R27 4.62553 0.00026 0.00000 0.00998 0.01001 4.63554 R28 5.21784 0.00027 0.00000 0.02701 0.02700 5.24484 R29 4.51303 -0.00029 0.00000 0.00414 0.00413 4.51715 R30 4.62203 0.00025 0.00000 0.01035 0.01038 4.63241 R31 2.03272 -0.00034 0.00000 0.00082 0.00086 2.03358 R32 2.62526 -0.00041 0.00000 0.00167 0.00169 2.62695 R33 2.62513 -0.00059 0.00000 0.00137 0.00139 2.62651 R34 2.03085 -0.00021 0.00000 -0.00042 -0.00041 2.03044 R35 2.03261 0.00010 0.00000 0.00070 0.00068 2.03329 R36 2.03094 -0.00022 0.00000 -0.00060 -0.00059 2.03035 R37 2.03277 0.00004 0.00000 0.00045 0.00044 2.03320 A1 2.06279 -0.00002 0.00000 0.00037 0.00038 2.06317 A2 2.06275 -0.00003 0.00000 0.00046 0.00047 2.06322 A3 2.10126 -0.00005 0.00000 0.00083 0.00079 2.10206 A4 2.07274 0.00005 0.00000 0.00127 0.00126 2.07400 A5 2.07873 -0.00003 0.00000 -0.00159 -0.00158 2.07716 A6 1.98773 -0.00006 0.00000 -0.00266 -0.00267 1.98505 A7 2.07264 0.00002 0.00000 0.00132 0.00131 2.07395 A8 2.07865 -0.00004 0.00000 -0.00201 -0.00201 2.07665 A9 1.98799 -0.00007 0.00000 -0.00287 -0.00288 1.98511 A10 2.06265 -0.00002 0.00000 0.00055 0.00056 2.06321 A11 2.06261 -0.00001 0.00000 0.00055 0.00055 2.06317 A12 2.10138 -0.00006 0.00000 0.00073 0.00069 2.10208 A13 2.07265 0.00002 0.00000 0.00130 0.00129 2.07395 A14 2.07864 -0.00004 0.00000 -0.00200 -0.00199 2.07665 A15 1.98799 -0.00007 0.00000 -0.00285 -0.00286 1.98513 A16 2.07288 0.00004 0.00000 0.00112 0.00111 2.07399 A17 2.07865 -0.00003 0.00000 -0.00150 -0.00149 2.07716 A18 1.98766 -0.00006 0.00000 -0.00257 -0.00258 1.98507 D1 2.88748 -0.00013 0.00000 -0.01892 -0.01893 2.86855 D2 0.33002 -0.00004 0.00000 -0.01258 -0.01260 0.31742 D3 -0.61478 -0.00043 0.00000 -0.01372 -0.01373 -0.62852 D4 3.11094 -0.00033 0.00000 -0.00738 -0.00740 3.10354 D5 -2.88827 0.00016 0.00000 0.02088 0.02089 -2.86738 D6 -0.33057 -0.00003 0.00000 0.01340 0.01342 -0.31715 D7 0.61399 0.00045 0.00000 0.01570 0.01571 0.62970 D8 -3.11150 0.00027 0.00000 0.00822 0.00824 -3.10326 D9 -2.88884 0.00017 0.00000 0.02147 0.02148 -2.86736 D10 -0.33114 -0.00002 0.00000 0.01402 0.01404 -0.31710 D11 0.61393 0.00045 0.00000 0.01577 0.01578 0.62972 D12 -3.11155 0.00026 0.00000 0.00832 0.00834 -3.10321 D13 2.88773 -0.00014 0.00000 -0.01918 -0.01919 2.86854 D14 0.33031 -0.00004 0.00000 -0.01290 -0.01292 0.31738 D15 -0.61504 -0.00043 0.00000 -0.01348 -0.01349 -0.62853 D16 3.11073 -0.00033 0.00000 -0.00720 -0.00722 3.10351 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.046556 0.001800 NO RMS Displacement 0.010183 0.001200 NO Predicted change in Energy=-1.031089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619147 1.842541 -0.609891 2 1 0 0.542162 1.878534 0.462869 3 6 0 0.309856 2.990590 -1.329696 4 6 0 0.603242 0.597760 -1.228530 5 1 0 0.618498 3.057113 -2.356675 6 1 0 0.294644 3.937910 -0.819831 7 1 0 0.930346 0.522248 -2.249200 8 1 0 0.811572 -0.279178 -0.640916 9 6 0 -1.670564 1.488869 -2.312767 10 1 0 -1.593525 1.452440 -3.385510 11 6 0 -1.360840 0.341076 -1.592290 12 6 0 -1.655144 2.733747 -1.694837 13 1 0 -1.670515 0.274510 -0.565580 14 1 0 -1.345095 -0.606234 -2.102266 15 1 0 -1.981268 2.809490 -0.673920 16 1 0 -1.863918 3.610580 -2.282367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076122 0.000000 3 C 1.389891 2.122245 0.000000 4 C 1.390125 2.122486 2.412871 0.000000 5 H 2.127543 3.056911 1.074417 2.705802 0.000000 6 H 2.130716 2.438773 1.075922 3.379182 1.800715 7 H 2.127757 3.057044 2.706142 1.074460 2.556235 8 H 2.130653 2.438575 3.378982 1.075970 3.756587 9 C 2.875352 3.571016 2.672763 2.672047 2.775090 10 H 3.571016 4.421848 3.196113 3.195125 2.920021 11 C 2.672051 3.195133 3.143264 2.013908 3.446581 12 C 2.672780 3.196128 2.015073 3.143276 2.389988 13 H 2.775470 2.920024 3.447148 2.390390 4.023740 14 H 3.475907 4.039274 4.033965 2.451333 4.164197 15 H 2.775113 2.920046 2.389998 3.446597 3.106730 16 H 3.476888 4.040486 2.453011 4.034171 2.544452 6 7 8 9 10 6 H 0.000000 7 H 3.756855 0.000000 8 H 4.252418 1.800824 0.000000 9 C 3.476882 2.775451 3.475928 0.000000 10 H 4.040477 2.919997 4.039281 1.076123 0.000000 11 C 4.034171 2.390373 2.451367 1.390124 2.122478 12 C 2.453022 3.447144 4.033999 1.389891 2.122244 13 H 4.164972 3.108123 2.544209 2.127752 3.057033 14 H 4.998263 2.544149 2.625590 2.130656 2.438559 15 H 2.544484 4.023739 4.164242 2.127533 3.056902 16 H 2.627840 4.164949 4.998282 2.130721 2.438771 11 12 13 14 15 11 C 0.000000 12 C 2.412884 0.000000 13 H 1.074460 2.706160 0.000000 14 H 1.075973 3.378994 1.800837 0.000000 15 H 2.705809 1.074414 2.556252 3.756602 0.000000 16 H 3.379194 1.075925 3.756877 4.252427 1.800727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410582 0.000036 0.277812 2 1 0 1.802778 -0.000153 1.279919 3 6 0 0.974197 1.206531 -0.256729 4 6 0 0.973643 -1.206340 -0.257155 5 1 0 0.822134 1.278254 -1.317910 6 1 0 1.298875 2.126301 0.197381 7 1 0 0.822615 -1.277981 -1.318533 8 1 0 1.298047 -2.126117 0.197250 9 6 0 -1.410577 -0.000146 -0.277803 10 1 0 -1.802773 -0.000395 -1.279912 11 6 0 -0.973485 -1.206468 0.257156 12 6 0 -0.974362 1.206416 0.256728 13 1 0 -0.822467 -1.278095 1.318536 14 1 0 -1.297732 -2.126287 -0.197283 15 1 0 -0.822322 1.278157 1.317908 16 1 0 -1.299141 2.126139 -0.197410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884567 4.0481457 2.4767610 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 231.8732611677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619314080 A.U. after 12 cycles Convg = 0.9946D-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 0.000337517 0.000178731 -0.000093120 2 1 -0.000044993 -0.000026231 -0.000231961 3 6 0.000635765 -0.000386933 0.000290522 4 6 0.000197711 0.000370225 0.000311517 5 1 -0.000124694 -0.000067575 0.000045500 6 1 -0.000022236 0.000027367 0.000149960 7 1 -0.000179555 0.000039292 0.000055768 8 1 0.000066288 0.000000244 0.000111603 9 6 -0.000372816 0.000098453 0.000074533 10 1 0.000048619 0.000005798 0.000233225 11 6 -0.000275904 0.000283401 -0.000338625 12 6 -0.000517722 -0.000555391 -0.000251639 13 1 0.000166559 0.000074949 -0.000060055 14 1 -0.000067075 -0.000022974 -0.000108660 15 1 0.000137615 -0.000036361 -0.000038640 16 1 0.000014922 0.000017006 -0.000149929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635765 RMS 0.000225588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543854 RMS 0.000151978 Search for a saddle point. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.04922 0.00521 0.00786 0.01158 0.01211 Eigenvalues --- 0.01276 0.01567 0.01843 0.01944 0.01964 Eigenvalues --- 0.02098 0.02341 0.02344 0.02550 0.03173 Eigenvalues --- 0.04354 0.05655 0.07884 0.08538 0.09808 Eigenvalues --- 0.09928 0.10698 0.10995 0.11080 0.11122 Eigenvalues --- 0.13280 0.15076 0.17026 0.25944 0.32295 Eigenvalues --- 0.33082 0.34680 0.36164 0.36763 0.37063 Eigenvalues --- 0.38392 0.38771 0.38947 0.39218 0.42213 Eigenvalues --- 0.42799 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 R23 R29 R16 1 0.36358 -0.34987 0.21296 0.21180 -0.20917 R26 D12 D8 D10 D4 1 -0.20836 0.20587 0.20300 0.19774 0.19747 RFO step: Lambda0=5.326609876D-07 Lambda=-9.61376461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131414 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 -0.00020 0.00000 -0.00040 -0.00040 2.03317 R2 2.62651 -0.00054 0.00000 -0.00041 -0.00041 2.62610 R3 2.62696 -0.00044 0.00000 -0.00111 -0.00111 2.62584 R4 5.43363 0.00023 0.00000 0.00482 0.00482 5.43845 R5 5.04944 0.00008 0.00000 0.00537 0.00537 5.05481 R6 5.05082 0.00006 0.00000 0.00408 0.00408 5.05490 R7 5.24488 -0.00005 0.00000 0.00201 0.00201 5.24689 R8 5.24420 -0.00007 0.00000 0.00201 0.00201 5.24622 R9 6.03793 -0.00001 0.00000 0.00596 0.00596 6.04388 R10 6.03981 -0.00002 0.00000 0.00450 0.00450 6.04431 R11 2.03035 -0.00004 0.00000 -0.00021 -0.00021 2.03015 R12 2.03320 -0.00001 0.00000 0.00012 0.00012 2.03332 R13 5.05079 0.00007 0.00000 0.00423 0.00423 5.05502 R14 6.03978 -0.00002 0.00000 0.00481 0.00481 6.04459 R15 3.80794 0.00028 0.00000 0.00410 0.00410 3.81203 R16 4.51644 -0.00005 0.00000 0.00084 0.00084 4.51728 R17 4.63552 0.00017 0.00000 0.00363 0.00363 4.63915 R18 2.03044 -0.00003 0.00000 -0.00030 -0.00030 2.03014 R19 2.03329 -0.00003 0.00000 0.00012 0.00012 2.03341 R20 5.04944 0.00008 0.00000 0.00547 0.00547 5.05491 R21 6.03791 -0.00001 0.00000 0.00622 0.00622 6.04414 R22 3.80573 0.00019 0.00000 0.00690 0.00690 3.81263 R23 4.51718 -0.00013 0.00000 0.00161 0.00161 4.51879 R24 4.63235 0.00017 0.00000 0.00588 0.00588 4.63823 R25 5.24416 -0.00007 0.00000 0.00230 0.00230 5.24646 R26 4.51642 -0.00005 0.00000 0.00098 0.00098 4.51740 R27 4.63554 0.00017 0.00000 0.00357 0.00357 4.63910 R28 5.24484 -0.00005 0.00000 0.00221 0.00221 5.24705 R29 4.51715 -0.00013 0.00000 0.00170 0.00170 4.51885 R30 4.63241 0.00017 0.00000 0.00579 0.00579 4.63820 R31 2.03358 -0.00021 0.00000 -0.00039 -0.00039 2.03318 R32 2.62695 -0.00044 0.00000 -0.00110 -0.00110 2.62585 R33 2.62651 -0.00054 0.00000 -0.00040 -0.00040 2.62611 R34 2.03044 -0.00003 0.00000 -0.00029 -0.00029 2.03014 R35 2.03329 -0.00003 0.00000 0.00012 0.00012 2.03341 R36 2.03035 -0.00003 0.00000 -0.00020 -0.00020 2.03015 R37 2.03320 -0.00001 0.00000 0.00012 0.00012 2.03332 A1 2.06317 0.00001 0.00000 -0.00018 -0.00018 2.06299 A2 2.06322 -0.00004 0.00000 -0.00020 -0.00020 2.06303 A3 2.10206 -0.00001 0.00000 0.00056 0.00056 2.10262 A4 2.07400 0.00004 0.00000 0.00035 0.00035 2.07435 A5 2.07716 -0.00006 0.00000 -0.00023 -0.00023 2.07692 A6 1.98505 0.00008 0.00000 0.00055 0.00055 1.98560 A7 2.07395 0.00000 0.00000 0.00066 0.00066 2.07461 A8 2.07665 -0.00005 0.00000 0.00029 0.00029 2.07693 A9 1.98511 0.00007 0.00000 0.00057 0.00057 1.98568 A10 2.06321 -0.00004 0.00000 -0.00018 -0.00018 2.06303 A11 2.06317 0.00001 0.00000 -0.00016 -0.00016 2.06301 A12 2.10208 -0.00001 0.00000 0.00053 0.00053 2.10260 A13 2.07395 0.00000 0.00000 0.00067 0.00067 2.07461 A14 2.07665 -0.00005 0.00000 0.00028 0.00028 2.07693 A15 1.98513 0.00007 0.00000 0.00053 0.00053 1.98566 A16 2.07399 0.00005 0.00000 0.00037 0.00037 2.07436 A17 2.07716 -0.00006 0.00000 -0.00024 -0.00024 2.07692 A18 1.98507 0.00008 0.00000 0.00051 0.00051 1.98559 D1 2.86855 0.00007 0.00000 0.00036 0.00036 2.86891 D2 0.31742 -0.00007 0.00000 -0.00103 -0.00103 0.31639 D3 -0.62852 -0.00007 0.00000 0.00091 0.00091 -0.62761 D4 3.10354 -0.00022 0.00000 -0.00048 -0.00048 3.10306 D5 -2.86738 -0.00006 0.00000 -0.00114 -0.00114 -2.86852 D6 -0.31715 0.00000 0.00000 0.00179 0.00179 -0.31536 D7 0.62970 0.00007 0.00000 -0.00170 -0.00170 0.62800 D8 -3.10326 0.00013 0.00000 0.00124 0.00124 -3.10202 D9 -2.86736 -0.00006 0.00000 -0.00106 -0.00106 -2.86841 D10 -0.31710 -0.00001 0.00000 0.00180 0.00180 -0.31529 D11 0.62972 0.00007 0.00000 -0.00163 -0.00163 0.62809 D12 -3.10321 0.00013 0.00000 0.00123 0.00123 -3.10198 D13 2.86854 0.00007 0.00000 0.00031 0.00031 2.86884 D14 0.31738 -0.00007 0.00000 -0.00103 -0.00103 0.31636 D15 -0.62853 -0.00007 0.00000 0.00088 0.00088 -0.62765 D16 3.10351 -0.00021 0.00000 -0.00046 -0.00046 3.10304 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004001 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-4.540664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620436 1.842706 -0.609541 2 1 0 0.544090 1.878857 0.463047 3 6 0 0.310855 2.990624 -1.329012 4 6 0 0.604864 0.598200 -1.227421 5 1 0 0.618378 3.057336 -2.356200 6 1 0 0.295184 3.937750 -0.818665 7 1 0 0.930206 0.521969 -2.248434 8 1 0 0.812383 -0.278774 -0.639453 9 6 0 -1.671891 1.488674 -2.313131 10 1 0 -1.595643 1.452242 -3.385722 11 6 0 -1.362479 0.341019 -1.593424 12 6 0 -1.656073 2.733466 -1.695519 13 1 0 -1.670219 0.274208 -0.566311 14 1 0 -1.345998 -0.606168 -2.103736 15 1 0 -1.981078 2.809706 -0.674392 16 1 0 -1.864417 3.610181 -2.283491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389674 2.121767 0.000000 4 C 1.389537 2.121664 2.412561 0.000000 5 H 2.127475 3.056548 1.074308 2.705860 0.000000 6 H 2.130430 2.437986 1.075986 3.378694 1.800999 7 H 2.127504 3.056527 2.706139 1.074303 2.556743 8 H 2.130355 2.437798 3.378754 1.076036 3.756926 9 C 2.877901 3.573510 2.675000 2.674943 2.776308 10 H 3.573604 4.424193 3.198657 3.198419 2.922007 11 C 2.674890 3.198285 3.144895 2.017558 3.447317 12 C 2.674938 3.198512 2.017242 3.144887 2.390506 13 H 2.776536 2.921924 3.447503 2.391242 4.023329 14 H 3.477997 4.041801 4.035129 2.454444 4.164585 15 H 2.776179 2.921767 2.390442 3.447273 3.105957 16 H 3.478587 4.042506 2.454932 4.035426 2.544640 6 7 8 9 10 6 H 0.000000 7 H 3.757000 0.000000 8 H 4.251903 1.801081 0.000000 9 C 3.478618 2.776619 3.478029 0.000000 10 H 4.042617 2.922113 4.041905 1.075915 0.000000 11 C 4.035414 2.391273 2.454430 1.389541 2.121677 12 C 2.454908 3.447503 4.035113 1.389677 2.121786 13 H 4.165096 3.106949 2.544494 2.127513 3.056535 14 H 4.999207 2.544550 2.628673 2.130356 2.437799 15 H 2.544536 4.023297 4.164535 2.127484 3.056563 16 H 2.629998 4.165117 4.999209 2.130431 2.438002 11 12 13 14 15 11 C 0.000000 12 C 2.412555 0.000000 13 H 1.074304 2.706152 0.000000 14 H 1.076036 3.378749 1.801071 0.000000 15 H 2.705864 1.074309 2.556768 3.756933 0.000000 16 H 3.378691 1.075987 3.757012 4.251902 1.800991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411940 -0.000143 0.277399 2 1 0 1.804784 -0.000292 1.279025 3 6 0 0.975489 1.206293 -0.256657 4 6 0 0.975455 -1.206269 -0.256973 5 1 0 0.822231 1.278367 -1.317531 6 1 0 1.300098 2.125868 0.198048 7 1 0 0.822467 -1.278376 -1.317879 8 1 0 1.299232 -2.126035 0.198057 9 6 0 -1.411982 -0.000014 -0.277378 10 1 0 -1.804950 -0.000131 -1.278962 11 6 0 -0.975548 -1.206178 0.256960 12 6 0 -0.975354 1.206377 0.256643 13 1 0 -0.822529 -1.278320 1.317861 14 1 0 -1.299424 -2.125915 -0.198059 15 1 0 -0.822013 1.278448 1.317507 16 1 0 -1.299904 2.125987 -0.198034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900635 4.0401523 2.4737907 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 231.8120029702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619320559 A.U. after 9 cycles Convg = 0.9017D-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 0.000093666 0.000030569 -0.000077259 2 1 -0.000055336 -0.000009108 -0.000060837 3 6 0.000227892 -0.000116464 0.000047175 4 6 0.000235739 0.000115219 0.000177354 5 1 -0.000030511 -0.000040203 0.000006878 6 1 -0.000012080 0.000002549 0.000066116 7 1 -0.000102805 0.000035354 -0.000009092 8 1 0.000033441 0.000037877 0.000042706 9 6 -0.000090869 0.000013031 0.000075866 10 1 0.000058032 0.000011063 0.000066044 11 6 -0.000259440 0.000035896 -0.000185049 12 6 -0.000196994 -0.000167890 -0.000035945 13 1 0.000091394 0.000061067 0.000004180 14 1 -0.000041519 0.000024601 -0.000045965 15 1 0.000037245 -0.000033548 -0.000005547 16 1 0.000012147 -0.000000015 -0.000066625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259440 RMS 0.000094734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183651 RMS 0.000058153 Search for a saddle point. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.04910 0.00520 0.00666 0.01199 0.01244 Eigenvalues --- 0.01276 0.01567 0.01846 0.01901 0.01964 Eigenvalues --- 0.02099 0.02311 0.02344 0.02551 0.03193 Eigenvalues --- 0.04014 0.05652 0.07883 0.08538 0.09807 Eigenvalues --- 0.09929 0.10698 0.10962 0.11079 0.11117 Eigenvalues --- 0.13276 0.15074 0.17024 0.25945 0.32294 Eigenvalues --- 0.32996 0.34679 0.36169 0.36768 0.37057 Eigenvalues --- 0.38379 0.38764 0.38944 0.39215 0.42212 Eigenvalues --- 0.42799 0.498131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 R23 R16 R29 1 0.36491 -0.34934 0.21002 -0.20921 0.20881 R26 D12 D8 D14 D2 1 -0.20861 0.20622 0.20342 0.19618 0.19617 RFO step: Lambda0=5.057784018D-10 Lambda=-4.30215330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125222 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00004 0.00000 -0.00007 -0.00007 2.03310 R2 2.62610 -0.00018 0.00000 -0.00054 -0.00054 2.62556 R3 2.62584 -0.00018 0.00000 -0.00064 -0.00064 2.62521 R4 5.43845 0.00006 0.00000 0.00225 0.00225 5.44069 R5 5.05481 0.00004 0.00000 0.00473 0.00473 5.05954 R6 5.05490 0.00001 0.00000 0.00351 0.00351 5.05841 R7 5.24689 -0.00003 0.00000 0.00160 0.00160 5.24850 R8 5.24622 -0.00002 0.00000 0.00317 0.00318 5.24939 R9 6.04388 0.00000 0.00000 0.00428 0.00428 6.04816 R10 6.04431 -0.00003 0.00000 0.00205 0.00205 6.04636 R11 2.03015 -0.00002 0.00000 -0.00010 -0.00010 2.03004 R12 2.03332 0.00000 0.00000 0.00005 0.00005 2.03337 R13 5.05502 0.00001 0.00000 0.00325 0.00325 5.05827 R14 6.04459 -0.00003 0.00000 0.00152 0.00152 6.04611 R15 3.81203 0.00010 0.00000 0.00602 0.00602 3.81806 R16 4.51728 0.00001 0.00000 0.00524 0.00524 4.52252 R17 4.63915 0.00005 0.00000 0.00378 0.00378 4.64293 R18 2.03014 0.00000 0.00000 -0.00017 -0.00017 2.02997 R19 2.03341 -0.00005 0.00000 -0.00011 -0.00011 2.03330 R20 5.05491 0.00004 0.00000 0.00450 0.00450 5.05941 R21 6.04414 0.00000 0.00000 0.00379 0.00379 6.04792 R22 3.81263 0.00012 0.00000 0.00695 0.00695 3.81958 R23 4.51879 -0.00003 0.00000 0.00223 0.00223 4.52102 R24 4.63823 0.00009 0.00000 0.00712 0.00712 4.64534 R25 5.24646 -0.00003 0.00000 0.00270 0.00270 5.24916 R26 4.51740 0.00001 0.00000 0.00501 0.00501 4.52241 R27 4.63910 0.00005 0.00000 0.00387 0.00387 4.64298 R28 5.24705 -0.00003 0.00000 0.00126 0.00126 5.24831 R29 4.51885 -0.00003 0.00000 0.00211 0.00211 4.52096 R30 4.63820 0.00009 0.00000 0.00717 0.00717 4.64537 R31 2.03318 -0.00004 0.00000 -0.00011 -0.00011 2.03308 R32 2.62585 -0.00018 0.00000 -0.00065 -0.00065 2.62520 R33 2.62611 -0.00018 0.00000 -0.00056 -0.00056 2.62555 R34 2.03014 0.00000 0.00000 -0.00018 -0.00018 2.02996 R35 2.03341 -0.00005 0.00000 -0.00011 -0.00011 2.03330 R36 2.03015 -0.00002 0.00000 -0.00012 -0.00012 2.03003 R37 2.03332 0.00000 0.00000 0.00004 0.00004 2.03337 A1 2.06299 0.00001 0.00000 -0.00025 -0.00025 2.06274 A2 2.06303 -0.00002 0.00000 -0.00027 -0.00027 2.06276 A3 2.10262 0.00000 0.00000 0.00083 0.00083 2.10345 A4 2.07435 0.00001 0.00000 0.00044 0.00044 2.07480 A5 2.07692 -0.00004 0.00000 -0.00036 -0.00036 2.07656 A6 1.98560 0.00005 0.00000 0.00099 0.00099 1.98659 A7 2.07461 0.00000 0.00000 0.00027 0.00027 2.07487 A8 2.07693 -0.00003 0.00000 0.00017 0.00017 2.07710 A9 1.98568 0.00005 0.00000 0.00079 0.00079 1.98647 A10 2.06303 -0.00002 0.00000 -0.00028 -0.00028 2.06275 A11 2.06301 0.00001 0.00000 -0.00028 -0.00028 2.06273 A12 2.10260 0.00000 0.00000 0.00087 0.00087 2.10347 A13 2.07461 0.00000 0.00000 0.00025 0.00025 2.07486 A14 2.07693 -0.00003 0.00000 0.00019 0.00019 2.07712 A15 1.98566 0.00005 0.00000 0.00083 0.00083 1.98649 A16 2.07436 0.00000 0.00000 0.00041 0.00041 2.07477 A17 2.07692 -0.00003 0.00000 -0.00035 -0.00035 2.07656 A18 1.98559 0.00005 0.00000 0.00104 0.00104 1.98663 D1 2.86891 0.00004 0.00000 0.00080 0.00080 2.86970 D2 0.31639 -0.00002 0.00000 -0.00148 -0.00148 0.31491 D3 -0.62761 -0.00002 0.00000 0.00168 0.00168 -0.62593 D4 3.10306 -0.00007 0.00000 -0.00059 -0.00059 3.10247 D5 -2.86852 -0.00006 0.00000 -0.00235 -0.00235 -2.87087 D6 -0.31536 0.00000 0.00000 0.00015 0.00015 -0.31521 D7 0.62800 -0.00001 0.00000 -0.00324 -0.00324 0.62476 D8 -3.10202 0.00005 0.00000 -0.00074 -0.00074 -3.10276 D9 -2.86841 -0.00006 0.00000 -0.00252 -0.00252 -2.87094 D10 -0.31529 0.00000 0.00000 0.00007 0.00007 -0.31522 D11 0.62809 -0.00001 0.00000 -0.00343 -0.00343 0.62466 D12 -3.10198 0.00005 0.00000 -0.00083 -0.00083 -3.10281 D13 2.86884 0.00004 0.00000 0.00089 0.00089 2.86973 D14 0.31636 -0.00002 0.00000 -0.00145 -0.00145 0.31490 D15 -0.62765 -0.00002 0.00000 0.00179 0.00179 -0.62586 D16 3.10304 -0.00007 0.00000 -0.00055 -0.00055 3.10250 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003631 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-2.150846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621242 1.842932 -0.609596 2 1 0 0.544577 1.879456 0.462919 3 6 0 0.312461 2.990715 -1.329072 4 6 0 0.606541 0.598314 -1.226510 5 1 0 0.619406 3.057325 -2.356383 6 1 0 0.295876 3.937548 -0.818157 7 1 0 0.930049 0.521685 -2.247984 8 1 0 0.814229 -0.278224 -0.638059 9 6 0 -1.672628 1.488723 -2.313082 10 1 0 -1.595939 1.452775 -3.385602 11 6 0 -1.364174 0.340638 -1.594317 12 6 0 -1.657713 2.733177 -1.695438 13 1 0 -1.670122 0.273957 -0.566757 14 1 0 -1.347919 -0.606205 -2.105151 15 1 0 -1.982267 2.809401 -0.674234 16 1 0 -1.865018 3.609782 -2.283984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389387 2.121322 0.000000 4 C 1.389199 2.121163 2.412589 0.000000 5 H 2.127444 3.056376 1.074253 2.706199 0.000000 6 H 2.129970 2.436955 1.076012 3.378424 1.801556 7 H 2.127292 3.056325 2.705905 1.074216 2.556897 8 H 2.130107 2.437303 3.378643 1.075977 3.757190 9 C 2.879092 3.574192 2.676721 2.677327 2.777734 10 H 3.574119 4.424362 3.199463 3.200422 2.922607 11 C 2.677394 3.200548 3.147120 2.021237 3.449018 12 C 2.676794 3.199597 2.020430 3.147123 2.393156 13 H 2.777385 2.922798 3.448555 2.392420 4.023908 14 H 3.480310 4.044135 4.036954 2.458209 4.165926 15 H 2.777859 2.922816 2.393213 3.449035 3.108022 16 H 3.479486 4.042976 2.456933 4.036805 2.546138 6 7 8 9 10 6 H 0.000000 7 H 3.756954 0.000000 8 H 4.251336 1.801423 0.000000 9 C 3.479447 2.777287 3.480267 0.000000 10 H 4.042874 2.922622 4.044040 1.075859 0.000000 11 C 4.036824 2.392388 2.458223 1.389196 2.121147 12 C 2.456957 3.448553 4.036965 1.389379 2.121297 13 H 4.165362 3.106249 2.545975 2.127278 3.056305 14 H 5.000410 2.545913 2.633404 2.130116 2.437308 15 H 2.546245 4.023918 4.165949 2.127414 3.056338 16 H 2.631643 4.165338 5.000403 2.129965 2.436933 11 12 13 14 15 11 C 0.000000 12 C 2.412598 0.000000 13 H 1.074211 2.705889 0.000000 14 H 1.075978 3.378655 1.801431 0.000000 15 H 2.706174 1.074245 2.556845 3.757164 0.000000 16 H 3.378429 1.076011 3.756937 4.251343 1.801570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412542 -0.000106 -0.277641 2 1 0 1.804661 -0.000396 -1.279510 3 6 0 0.976945 -1.206280 0.256959 4 6 0 0.977561 1.206309 0.256427 5 1 0 0.823581 -1.278317 1.317765 6 1 0 1.300667 -2.125675 -0.198803 7 1 0 0.823169 1.278579 1.317030 8 1 0 1.301609 2.125660 -0.199108 9 6 0 -1.412490 -0.000043 0.277664 10 1 0 -1.804516 -0.000322 1.279556 11 6 0 -0.977527 1.206360 -0.256437 12 6 0 -0.977028 -1.206238 -0.256975 13 1 0 -0.823173 1.278599 -1.317043 14 1 0 -1.301512 2.125729 0.199109 15 1 0 -0.823740 -1.278246 -1.317786 16 1 0 -1.300765 -2.125614 0.198811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900724 4.0327555 2.4710662 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 231.7420419832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619322246 A.U. after 13 cycles Convg = 0.7716D-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 0.000008578 -0.000114567 0.000011008 2 1 -0.000024898 0.000000807 -0.000015913 3 6 -0.000149454 -0.000002682 0.000082452 4 6 0.000118061 0.000108704 -0.000010718 5 1 -0.000067114 -0.000013980 -0.000011635 6 1 0.000024558 0.000011660 -0.000034698 7 1 -0.000002980 0.000007247 -0.000018596 8 1 -0.000042433 -0.000013399 0.000008261 9 6 0.000005394 -0.000119775 -0.000001704 10 1 0.000023788 0.000006703 0.000005486 11 6 -0.000133827 0.000084721 0.000002020 12 6 0.000155008 0.000021652 -0.000083010 13 1 0.000000634 0.000007446 0.000021556 14 1 0.000044040 -0.000001568 -0.000007350 15 1 0.000068973 0.000008354 0.000017977 16 1 -0.000028328 0.000008675 0.000034864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155008 RMS 0.000057680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073770 RMS 0.000025588 Search for a saddle point. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.05016 0.00521 0.00736 0.01168 0.01211 Eigenvalues --- 0.01276 0.01567 0.01648 0.01859 0.01964 Eigenvalues --- 0.02099 0.02344 0.02377 0.02551 0.03189 Eigenvalues --- 0.03884 0.05671 0.07895 0.08544 0.09811 Eigenvalues --- 0.09933 0.10703 0.10968 0.11082 0.11118 Eigenvalues --- 0.13287 0.15078 0.17024 0.25953 0.32297 Eigenvalues --- 0.32957 0.34679 0.36177 0.36774 0.37058 Eigenvalues --- 0.38372 0.38764 0.38942 0.39214 0.42213 Eigenvalues --- 0.42801 0.494251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R22 R15 R23 R29 D12 1 0.39565 -0.31741 0.22010 0.21862 0.20310 D8 D10 D6 D4 D16 1 0.20061 0.19872 0.19802 0.19092 0.18927 RFO step: Lambda0=3.850859926D-07 Lambda=-6.49015909D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052504 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00007 -0.00007 2.03303 R2 2.62556 0.00001 0.00000 -0.00028 -0.00028 2.62528 R3 2.62521 -0.00007 0.00000 0.00025 0.00025 2.62545 R4 5.44069 0.00003 0.00000 -0.00028 -0.00028 5.44042 R5 5.05954 -0.00001 0.00000 -0.00150 -0.00150 5.05804 R6 5.05841 0.00001 0.00000 -0.00039 -0.00039 5.05802 R7 5.24850 -0.00003 0.00000 -0.00139 -0.00139 5.24710 R8 5.24939 -0.00002 0.00000 -0.00201 -0.00201 5.24738 R9 6.04816 -0.00001 0.00000 -0.00184 -0.00184 6.04632 R10 6.04636 0.00001 0.00000 -0.00031 -0.00031 6.04605 R11 2.03004 0.00003 0.00000 -0.00002 -0.00002 2.03002 R12 2.03337 0.00000 0.00000 0.00005 0.00005 2.03342 R13 5.05827 0.00001 0.00000 -0.00019 -0.00019 5.05808 R14 6.04611 0.00001 0.00000 0.00009 0.00009 6.04620 R15 3.81806 -0.00004 0.00000 -0.00019 -0.00019 3.81786 R16 4.52252 -0.00006 0.00000 -0.00172 -0.00172 4.52080 R17 4.64293 -0.00001 0.00000 -0.00026 -0.00026 4.64267 R18 2.02997 0.00001 0.00000 0.00004 0.00004 2.03002 R19 2.03330 0.00001 0.00000 0.00004 0.00004 2.03335 R20 5.05941 -0.00001 0.00000 -0.00131 -0.00131 5.05811 R21 6.04792 -0.00001 0.00000 -0.00145 -0.00145 6.04647 R22 3.81958 0.00004 0.00000 -0.00226 -0.00226 3.81733 R23 4.52102 0.00004 0.00000 -0.00116 -0.00116 4.51986 R24 4.64534 -0.00001 0.00000 -0.00209 -0.00209 4.64325 R25 5.24916 -0.00002 0.00000 -0.00165 -0.00165 5.24751 R26 4.52241 -0.00005 0.00000 -0.00155 -0.00155 4.52086 R27 4.64298 -0.00001 0.00000 -0.00035 -0.00035 4.64263 R28 5.24831 -0.00003 0.00000 -0.00109 -0.00109 5.24722 R29 4.52096 0.00003 0.00000 -0.00105 -0.00105 4.51991 R30 4.64537 -0.00001 0.00000 -0.00216 -0.00216 4.64321 R31 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03304 R32 2.62520 -0.00007 0.00000 0.00026 0.00026 2.62546 R33 2.62555 0.00002 0.00000 -0.00026 -0.00026 2.62529 R34 2.02996 0.00001 0.00000 0.00005 0.00005 2.03002 R35 2.03330 0.00001 0.00000 0.00004 0.00004 2.03335 R36 2.03003 0.00003 0.00000 -0.00001 -0.00001 2.03002 R37 2.03337 0.00000 0.00000 0.00006 0.00006 2.03342 A1 2.06274 -0.00001 0.00000 0.00016 0.00016 2.06290 A2 2.06276 0.00003 0.00000 0.00011 0.00011 2.06287 A3 2.10345 -0.00002 0.00000 -0.00037 -0.00037 2.10307 A4 2.07480 -0.00001 0.00000 0.00007 0.00007 2.07487 A5 2.07656 0.00003 0.00000 0.00057 0.00057 2.07713 A6 1.98659 -0.00003 0.00000 -0.00015 -0.00015 1.98644 A7 2.07487 0.00002 0.00000 -0.00025 -0.00025 2.07462 A8 2.07710 0.00001 0.00000 0.00001 0.00001 2.07712 A9 1.98647 0.00000 0.00000 -0.00010 -0.00010 1.98637 A10 2.06275 0.00003 0.00000 0.00012 0.00012 2.06287 A11 2.06273 -0.00001 0.00000 0.00018 0.00018 2.06291 A12 2.10347 -0.00002 0.00000 -0.00042 -0.00042 2.10306 A13 2.07486 0.00002 0.00000 -0.00024 -0.00024 2.07462 A14 2.07712 0.00000 0.00000 -0.00001 -0.00001 2.07711 A15 1.98649 0.00000 0.00000 -0.00013 -0.00013 1.98636 A16 2.07477 -0.00001 0.00000 0.00010 0.00010 2.07487 A17 2.07656 0.00003 0.00000 0.00057 0.00057 2.07713 A18 1.98663 -0.00003 0.00000 -0.00020 -0.00020 1.98643 D1 2.86970 0.00002 0.00000 0.00098 0.00098 2.87068 D2 0.31491 0.00003 0.00000 0.00012 0.00012 0.31503 D3 -0.62593 0.00001 0.00000 0.00069 0.00069 -0.62524 D4 3.10247 0.00003 0.00000 -0.00018 -0.00018 3.10229 D5 -2.87087 -0.00001 0.00000 0.00005 0.00005 -2.87083 D6 -0.31521 0.00003 0.00000 -0.00060 -0.00060 -0.31581 D7 0.62476 0.00000 0.00000 0.00033 0.00033 0.62509 D8 -3.10276 0.00004 0.00000 -0.00032 -0.00032 -3.10308 D9 -2.87094 -0.00001 0.00000 0.00015 0.00015 -2.87079 D10 -0.31522 0.00002 0.00000 -0.00059 -0.00059 -0.31581 D11 0.62466 0.00000 0.00000 0.00046 0.00046 0.62512 D12 -3.10281 0.00004 0.00000 -0.00027 -0.00027 -3.10308 D13 2.86973 0.00002 0.00000 0.00092 0.00092 2.87065 D14 0.31490 0.00004 0.00000 0.00012 0.00012 0.31503 D15 -0.62586 0.00001 0.00000 0.00059 0.00059 -0.62527 D16 3.10250 0.00003 0.00000 -0.00020 -0.00020 3.10229 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.319601D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6774 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,13) 2.7774 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7779 -DE/DX = 0.0 ! ! R9 R(2,11) 3.2005 -DE/DX = 0.0 ! ! R10 R(2,12) 3.1996 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(3,6) 1.076 -DE/DX = 0.0 ! ! R13 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(3,10) 3.1995 -DE/DX = 0.0 ! ! R15 R(3,12) 2.0204 -DE/DX = 0.0 ! ! R16 R(3,15) 2.3932 -DE/DX = -0.0001 ! ! R17 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R18 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(4,8) 1.076 -DE/DX = 0.0 ! ! R20 R(4,9) 2.6773 -DE/DX = 0.0 ! ! R21 R(4,10) 3.2004 -DE/DX = 0.0 ! ! R22 R(4,11) 2.0212 -DE/DX = 0.0 ! ! R23 R(4,13) 2.3924 -DE/DX = 0.0 ! ! R24 R(4,14) 2.4582 -DE/DX = 0.0 ! ! R25 R(5,9) 2.7777 -DE/DX = 0.0 ! ! R26 R(5,12) 2.3932 -DE/DX = -0.0001 ! ! R27 R(6,12) 2.457 -DE/DX = 0.0 ! ! R28 R(7,9) 2.7773 -DE/DX = 0.0 ! ! R29 R(7,11) 2.3924 -DE/DX = 0.0 ! ! R30 R(8,11) 2.4582 -DE/DX = 0.0 ! ! R31 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R32 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R33 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R34 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R35 R(11,14) 1.076 -DE/DX = 0.0 ! ! R36 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R37 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1863 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1872 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5186 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.877 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.978 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8233 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8815 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0093 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8162 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.187 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1857 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5202 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8808 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0103 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8174 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8755 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.9784 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8254 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4218 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0432 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8631 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7583 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.489 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.0602 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.7961 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7751 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -18.0608 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 35.7903 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -177.7779 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 164.4237 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 18.0426 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -35.859 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 177.76 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621242 1.842932 -0.609596 2 1 0 0.544577 1.879456 0.462919 3 6 0 0.312461 2.990715 -1.329072 4 6 0 0.606541 0.598314 -1.226510 5 1 0 0.619406 3.057325 -2.356383 6 1 0 0.295876 3.937548 -0.818157 7 1 0 0.930049 0.521685 -2.247984 8 1 0 0.814229 -0.278224 -0.638059 9 6 0 -1.672628 1.488723 -2.313082 10 1 0 -1.595939 1.452775 -3.385602 11 6 0 -1.364174 0.340638 -1.594317 12 6 0 -1.657713 2.733177 -1.695438 13 1 0 -1.670122 0.273957 -0.566757 14 1 0 -1.347919 -0.606205 -2.105151 15 1 0 -1.982267 2.809401 -0.674234 16 1 0 -1.865018 3.609782 -2.283984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389387 2.121322 0.000000 4 C 1.389199 2.121163 2.412589 0.000000 5 H 2.127444 3.056376 1.074253 2.706199 0.000000 6 H 2.129970 2.436955 1.076012 3.378424 1.801556 7 H 2.127292 3.056325 2.705905 1.074216 2.556897 8 H 2.130107 2.437303 3.378643 1.075977 3.757190 9 C 2.879092 3.574192 2.676721 2.677327 2.777734 10 H 3.574119 4.424362 3.199463 3.200422 2.922607 11 C 2.677394 3.200548 3.147120 2.021237 3.449018 12 C 2.676794 3.199597 2.020430 3.147123 2.393156 13 H 2.777385 2.922798 3.448555 2.392420 4.023908 14 H 3.480310 4.044135 4.036954 2.458209 4.165926 15 H 2.777859 2.922816 2.393213 3.449035 3.108022 16 H 3.479486 4.042976 2.456933 4.036805 2.546138 6 7 8 9 10 6 H 0.000000 7 H 3.756954 0.000000 8 H 4.251336 1.801423 0.000000 9 C 3.479447 2.777287 3.480267 0.000000 10 H 4.042874 2.922622 4.044040 1.075859 0.000000 11 C 4.036824 2.392388 2.458223 1.389196 2.121147 12 C 2.456957 3.448553 4.036965 1.389379 2.121297 13 H 4.165362 3.106249 2.545975 2.127278 3.056305 14 H 5.000410 2.545913 2.633404 2.130116 2.437308 15 H 2.546245 4.023918 4.165949 2.127414 3.056338 16 H 2.631643 4.165338 5.000403 2.129965 2.436933 11 12 13 14 15 11 C 0.000000 12 C 2.412598 0.000000 13 H 1.074211 2.705889 0.000000 14 H 1.075978 3.378655 1.801431 0.000000 15 H 2.706174 1.074245 2.556845 3.757164 0.000000 16 H 3.378429 1.076011 3.756937 4.251343 1.801570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412542 -0.000106 -0.277641 2 1 0 1.804661 -0.000396 -1.279510 3 6 0 0.976945 -1.206280 0.256959 4 6 0 0.977561 1.206309 0.256427 5 1 0 0.823581 -1.278317 1.317765 6 1 0 1.300667 -2.125675 -0.198803 7 1 0 0.823169 1.278579 1.317030 8 1 0 1.301609 2.125660 -0.199108 9 6 0 -1.412490 -0.000043 0.277664 10 1 0 -1.804516 -0.000322 1.279556 11 6 0 -0.977527 1.206360 -0.256437 12 6 0 -0.977028 -1.206238 -0.256975 13 1 0 -0.823173 1.278599 -1.317043 14 1 0 -1.301512 2.125729 0.199109 15 1 0 -0.823740 -1.278246 -1.317786 16 1 0 -1.300765 -2.125614 0.198811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900724 4.0327555 2.4710662 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10047 -1.03224 -0.95518 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74761 -0.65467 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20666 0.27999 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32787 0.33099 0.34108 0.37752 0.38029 Alpha virt. eigenvalues -- 0.38459 0.38818 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57359 0.87996 0.88835 0.89370 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98265 1.06963 1.07130 Alpha virt. eigenvalues -- 1.07485 1.09171 1.12142 1.14687 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28952 1.29583 1.31541 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40624 1.41950 1.43379 Alpha virt. eigenvalues -- 1.45960 1.48833 1.61275 1.62723 1.67683 Alpha virt. eigenvalues -- 1.77729 1.95817 2.00049 2.28242 2.30774 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303693 0.407694 0.438183 0.438692 -0.049706 -0.044521 2 H 0.407694 0.468738 -0.042376 -0.042389 0.002273 -0.002383 3 C 0.438183 -0.042376 5.372854 -0.112770 0.397062 0.387620 4 C 0.438692 -0.042389 -0.112770 5.372830 0.000554 0.003387 5 H -0.049706 0.002273 0.397062 0.000554 0.474372 -0.024072 6 H -0.044521 -0.002383 0.387620 0.003387 -0.024072 0.471836 7 H -0.049735 0.002275 0.000557 0.397086 0.001852 -0.000042 8 H -0.044493 -0.002379 0.003382 0.387650 -0.000042 -0.000062 9 C -0.052655 0.000009 -0.055806 -0.055705 -0.006369 0.001085 10 H 0.000010 0.000004 0.000221 0.000215 0.000395 -0.000016 11 C -0.055697 0.000215 -0.018437 0.093029 0.000458 0.000187 12 C -0.055798 0.000221 0.093741 -0.018437 -0.020957 -0.010570 13 H -0.006383 0.000396 0.000461 -0.020975 -0.000005 -0.000011 14 H 0.001080 -0.000016 0.000187 -0.010494 -0.000011 0.000000 15 H -0.006366 0.000395 -0.020951 0.000458 0.000953 -0.000559 16 H 0.001085 -0.000016 -0.010572 0.000187 -0.000559 -0.000293 7 8 9 10 11 12 1 C -0.049735 -0.044493 -0.052655 0.000010 -0.055697 -0.055798 2 H 0.002275 -0.002379 0.000009 0.000004 0.000215 0.000221 3 C 0.000557 0.003382 -0.055806 0.000221 -0.018437 0.093741 4 C 0.397086 0.387650 -0.055705 0.000215 0.093029 -0.018437 5 H 0.001852 -0.000042 -0.006369 0.000395 0.000458 -0.020957 6 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 -0.010570 7 H 0.474399 -0.024093 -0.006386 0.000396 -0.020980 0.000461 8 H -0.024093 0.471778 0.001080 -0.000016 -0.010493 0.000187 9 C -0.006386 0.001080 5.303713 0.407694 0.438691 0.438178 10 H 0.000396 -0.000016 0.407694 0.468735 -0.042389 -0.042378 11 C -0.020980 -0.010493 0.438691 -0.042389 5.372828 -0.112766 12 C 0.000461 0.000187 0.438178 -0.042378 -0.112766 5.372858 13 H 0.000958 -0.000562 -0.049737 0.002275 0.397086 0.000557 14 H -0.000562 -0.000289 -0.044492 -0.002379 0.387651 0.003382 15 H -0.000005 -0.000011 -0.049710 0.002273 0.000553 0.397063 16 H -0.000011 0.000000 -0.044522 -0.002383 0.003387 0.387622 13 14 15 16 1 C -0.006383 0.001080 -0.006366 0.001085 2 H 0.000396 -0.000016 0.000395 -0.000016 3 C 0.000461 0.000187 -0.020951 -0.010572 4 C -0.020975 -0.010494 0.000458 0.000187 5 H -0.000005 -0.000011 0.000953 -0.000559 6 H -0.000011 0.000000 -0.000559 -0.000293 7 H 0.000958 -0.000562 -0.000005 -0.000011 8 H -0.000562 -0.000289 -0.000011 0.000000 9 C -0.049737 -0.044492 -0.049710 -0.044522 10 H 0.002275 -0.002379 0.002273 -0.002383 11 C 0.397086 0.387651 0.000553 0.003387 12 C 0.000557 0.003382 0.397063 0.387622 13 H 0.474390 -0.024092 0.001852 -0.000042 14 H -0.024092 0.471772 -0.000042 -0.000062 15 H 0.001852 -0.000042 0.474361 -0.024069 16 H -0.000042 -0.000062 -0.024069 0.471831 Mulliken atomic charges: 1 1 C -0.225083 2 H 0.207338 3 C -0.433354 4 C -0.433318 5 H 0.223801 6 H 0.218413 7 H 0.223832 8 H 0.218363 9 C -0.225066 10 H 0.207342 11 C -0.433325 12 C -0.433364 13 H 0.223833 14 H 0.218367 15 H 0.223803 16 H 0.218418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008861 4 C 0.008877 9 C -0.017725 11 C 0.008875 12 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3693 YY= -35.6433 ZZ= -36.8758 XY= 0.0002 XZ= -2.0235 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4065 YY= 3.3195 ZZ= 2.0870 XY= 0.0002 XZ= -2.0235 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0073 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0010 XXZ= -0.0007 XZZ= -0.0005 YZZ= -0.0033 YYZ= 0.0002 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7304 YYYY= -308.2950 ZZZZ= -86.4902 XXXY= 0.0015 XXXZ= -13.2397 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= -2.6451 ZZZY= 0.0000 XXYY= -111.4977 XXZZ= -73.4696 YYZZ= -68.8236 XXYZ= 0.0001 YYXZ= -4.0234 ZZXY= 0.0002 N-N= 2.317420419832D+02 E-N=-1.001824514685D+03 KE= 2.312258385875D+02 1|1|UNPC-CH-LAPTOP-01|FTS|RHF|3-21G|C6H10|KMT07|12-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||khaiming_chair_ts_ opt+freq||0,1|C,0.6212420647,1.8429322984,-0.6095959761|H,0.544576611, 1.8794556027,0.4629186586|C,0.3124611556,2.9907147995,-1.3290724382|C, 0.6065409872,0.5983137142,-1.2265097093|H,0.6194064441,3.0573250758,-2 .3563828314|H,0.2958756066,3.9375475998,-0.8181567537|H,0.9300486104,0 .5216845176,-2.2479840125|H,0.814229304,-0.278223908,-0.6380591738|C,- 1.6726277392,1.4887228095,-2.3130823344|H,-1.5959391826,1.452774974,-3 .3856020236|C,-1.3641744548,0.3406384917,-1.5943166901|C,-1.6577130924 ,2.7331768965,-1.6954377041|H,-1.6701221514,0.2739574699,-0.5667571879 |H,-1.347919439,-0.6062052065,-2.1051505073|H,-1.9822672907,2.80940065 96,-0.6742338181|H,-1.8650183435,3.6097817654,-2.2839843681||Version=I A32W-G09RevA.02|State=1-A|HF=-231.6193222|RMSD=7.716e-009|RMSF=5.768e- 005|Dipole=-0.0000896,0.0002859,-0.0000433|Quadrupole=-4.0583667,2.355 9026,1.7024641,-0.8513865,-1.1728026,-0.1766488|PG=C01 [X(C6H10)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 13:37:25 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; -------------------------- khaiming_chair_ts_opt+freq -------------------------- Redundant internal coordinates taken from checkpoint file: F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\khaiming_chair_ts_opt+freq.chk Charge = 0 Multiplicity = 1 C,0,0.6212420647,1.8429322984,-0.6095959761 H,0,0.544576611,1.8794556027,0.4629186586 C,0,0.3124611556,2.9907147995,-1.3290724382 C,0,0.6065409872,0.5983137142,-1.2265097093 H,0,0.6194064441,3.0573250758,-2.3563828314 H,0,0.2958756066,3.9375475998,-0.8181567537 H,0,0.9300486104,0.5216845176,-2.2479840125 H,0,0.814229304,-0.278223908,-0.6380591738 C,0,-1.6726277392,1.4887228095,-2.3130823344 H,0,-1.5959391826,1.452774974,-3.3856020236 C,0,-1.3641744548,0.3406384917,-1.5943166901 C,0,-1.6577130924,2.7331768965,-1.6954377041 H,0,-1.6701221514,0.2739574699,-0.5667571879 H,0,-1.347919439,-0.6062052065,-2.1051505073 H,0,-1.9822672907,2.8094006596,-0.6742338181 H,0,-1.8650183435,3.6097817654,-2.2839843681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6774 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.7774 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.7779 calculate D2E/DX2 analytically ! ! R9 R(2,11) 3.2005 calculate D2E/DX2 analytically ! ! R10 R(2,12) 3.1996 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R13 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(3,10) 3.1995 calculate D2E/DX2 analytically ! ! R15 R(3,12) 2.0204 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.3932 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.4569 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(4,9) 2.6773 calculate D2E/DX2 analytically ! ! R21 R(4,10) 3.2004 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.0212 calculate D2E/DX2 analytically ! ! R23 R(4,13) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(4,14) 2.4582 calculate D2E/DX2 analytically ! ! R25 R(5,9) 2.7777 calculate D2E/DX2 analytically ! ! R26 R(5,12) 2.3932 calculate D2E/DX2 analytically ! ! R27 R(6,12) 2.457 calculate D2E/DX2 analytically ! ! R28 R(7,9) 2.7773 calculate D2E/DX2 analytically ! ! R29 R(7,11) 2.3924 calculate D2E/DX2 analytically ! ! R30 R(8,11) 2.4582 calculate D2E/DX2 analytically ! ! R31 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R33 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R34 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R35 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R36 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R37 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1863 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1872 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5186 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.877 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 118.978 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8233 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 118.8815 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 119.0093 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8162 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.187 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1857 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.5202 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8808 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.0103 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8174 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 118.8755 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 118.9784 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8254 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.4218 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.0432 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) -35.8631 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 177.7583 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -164.489 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -18.0602 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 35.7961 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -177.7751 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) -164.4926 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) -18.0608 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 35.7903 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -177.7779 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 164.4237 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 18.0426 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -35.859 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 177.76 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621242 1.842932 -0.609596 2 1 0 0.544577 1.879456 0.462919 3 6 0 0.312461 2.990715 -1.329072 4 6 0 0.606541 0.598314 -1.226510 5 1 0 0.619406 3.057325 -2.356383 6 1 0 0.295876 3.937548 -0.818157 7 1 0 0.930049 0.521685 -2.247984 8 1 0 0.814229 -0.278224 -0.638059 9 6 0 -1.672628 1.488723 -2.313082 10 1 0 -1.595939 1.452775 -3.385602 11 6 0 -1.364174 0.340638 -1.594317 12 6 0 -1.657713 2.733177 -1.695438 13 1 0 -1.670122 0.273957 -0.566757 14 1 0 -1.347919 -0.606205 -2.105151 15 1 0 -1.982267 2.809401 -0.674234 16 1 0 -1.865018 3.609782 -2.283984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389387 2.121322 0.000000 4 C 1.389199 2.121163 2.412589 0.000000 5 H 2.127444 3.056376 1.074253 2.706199 0.000000 6 H 2.129970 2.436955 1.076012 3.378424 1.801556 7 H 2.127292 3.056325 2.705905 1.074216 2.556897 8 H 2.130107 2.437303 3.378643 1.075977 3.757190 9 C 2.879092 3.574192 2.676721 2.677327 2.777734 10 H 3.574119 4.424362 3.199463 3.200422 2.922607 11 C 2.677394 3.200548 3.147120 2.021237 3.449018 12 C 2.676794 3.199597 2.020430 3.147123 2.393156 13 H 2.777385 2.922798 3.448555 2.392420 4.023908 14 H 3.480310 4.044135 4.036954 2.458209 4.165926 15 H 2.777859 2.922816 2.393213 3.449035 3.108022 16 H 3.479486 4.042976 2.456933 4.036805 2.546138 6 7 8 9 10 6 H 0.000000 7 H 3.756954 0.000000 8 H 4.251336 1.801423 0.000000 9 C 3.479447 2.777287 3.480267 0.000000 10 H 4.042874 2.922622 4.044040 1.075859 0.000000 11 C 4.036824 2.392388 2.458223 1.389196 2.121147 12 C 2.456957 3.448553 4.036965 1.389379 2.121297 13 H 4.165362 3.106249 2.545975 2.127278 3.056305 14 H 5.000410 2.545913 2.633404 2.130116 2.437308 15 H 2.546245 4.023918 4.165949 2.127414 3.056338 16 H 2.631643 4.165338 5.000403 2.129965 2.436933 11 12 13 14 15 11 C 0.000000 12 C 2.412598 0.000000 13 H 1.074211 2.705889 0.000000 14 H 1.075978 3.378655 1.801431 0.000000 15 H 2.706174 1.074245 2.556845 3.757164 0.000000 16 H 3.378429 1.076011 3.756937 4.251343 1.801570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412542 -0.000106 -0.277641 2 1 0 1.804661 -0.000396 -1.279510 3 6 0 0.976945 -1.206280 0.256959 4 6 0 0.977561 1.206309 0.256427 5 1 0 0.823581 -1.278317 1.317765 6 1 0 1.300667 -2.125675 -0.198803 7 1 0 0.823169 1.278579 1.317030 8 1 0 1.301609 2.125660 -0.199108 9 6 0 -1.412490 -0.000043 0.277664 10 1 0 -1.804516 -0.000322 1.279556 11 6 0 -0.977527 1.206360 -0.256437 12 6 0 -0.977028 -1.206238 -0.256975 13 1 0 -0.823173 1.278599 -1.317043 14 1 0 -1.301512 2.125729 0.199109 15 1 0 -0.823740 -1.278246 -1.317786 16 1 0 -1.300765 -2.125614 0.198811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900724 4.0327555 2.4710662 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 231.7420419832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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 checkpoint file: F:\3rd Year Computational Lab\Modu le 3\Cope Rearrangement\Chair and Boat\khaiming_chair_ts_opt+freq.chk 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) = -231.619322246 A.U. after 1 cycles Convg = 0.9770D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.41D-08 7.02D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.71D-09 2.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-10 4.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.91D-12 5.52D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.55D-13 1.12D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.47D-14 3.44D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17063 -11.17001 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10047 -1.03224 -0.95518 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74761 -0.65467 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20666 0.27999 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32787 0.33099 0.34108 0.37752 0.38029 Alpha virt. eigenvalues -- 0.38459 0.38818 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57359 0.87996 0.88835 0.89370 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98265 1.06963 1.07130 Alpha virt. eigenvalues -- 1.07485 1.09171 1.12142 1.14687 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28952 1.29583 1.31541 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40624 1.41950 1.43379 Alpha virt. eigenvalues -- 1.45960 1.48833 1.61275 1.62723 1.67683 Alpha virt. eigenvalues -- 1.77729 1.95817 2.00049 2.28242 2.30774 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303693 0.407694 0.438183 0.438692 -0.049706 -0.044521 2 H 0.407694 0.468738 -0.042376 -0.042389 0.002273 -0.002383 3 C 0.438183 -0.042376 5.372854 -0.112770 0.397062 0.387620 4 C 0.438692 -0.042389 -0.112770 5.372830 0.000554 0.003387 5 H -0.049706 0.002273 0.397062 0.000554 0.474372 -0.024072 6 H -0.044521 -0.002383 0.387620 0.003387 -0.024072 0.471836 7 H -0.049735 0.002275 0.000557 0.397086 0.001852 -0.000042 8 H -0.044493 -0.002379 0.003382 0.387650 -0.000042 -0.000062 9 C -0.052655 0.000009 -0.055806 -0.055705 -0.006369 0.001085 10 H 0.000010 0.000004 0.000221 0.000215 0.000395 -0.000016 11 C -0.055697 0.000215 -0.018437 0.093029 0.000458 0.000187 12 C -0.055798 0.000221 0.093741 -0.018437 -0.020957 -0.010570 13 H -0.006383 0.000396 0.000461 -0.020975 -0.000005 -0.000011 14 H 0.001080 -0.000016 0.000187 -0.010494 -0.000011 0.000000 15 H -0.006366 0.000395 -0.020951 0.000458 0.000953 -0.000559 16 H 0.001085 -0.000016 -0.010572 0.000187 -0.000559 -0.000293 7 8 9 10 11 12 1 C -0.049735 -0.044493 -0.052655 0.000010 -0.055697 -0.055798 2 H 0.002275 -0.002379 0.000009 0.000004 0.000215 0.000221 3 C 0.000557 0.003382 -0.055806 0.000221 -0.018437 0.093741 4 C 0.397086 0.387650 -0.055705 0.000215 0.093029 -0.018437 5 H 0.001852 -0.000042 -0.006369 0.000395 0.000458 -0.020957 6 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 -0.010570 7 H 0.474399 -0.024093 -0.006386 0.000396 -0.020980 0.000461 8 H -0.024093 0.471778 0.001080 -0.000016 -0.010493 0.000187 9 C -0.006386 0.001080 5.303713 0.407694 0.438691 0.438178 10 H 0.000396 -0.000016 0.407694 0.468735 -0.042389 -0.042378 11 C -0.020980 -0.010493 0.438691 -0.042389 5.372828 -0.112766 12 C 0.000461 0.000187 0.438178 -0.042378 -0.112766 5.372858 13 H 0.000958 -0.000562 -0.049737 0.002275 0.397086 0.000557 14 H -0.000562 -0.000289 -0.044492 -0.002379 0.387651 0.003382 15 H -0.000005 -0.000011 -0.049710 0.002273 0.000553 0.397063 16 H -0.000011 0.000000 -0.044522 -0.002383 0.003387 0.387622 13 14 15 16 1 C -0.006383 0.001080 -0.006366 0.001085 2 H 0.000396 -0.000016 0.000395 -0.000016 3 C 0.000461 0.000187 -0.020951 -0.010572 4 C -0.020975 -0.010494 0.000458 0.000187 5 H -0.000005 -0.000011 0.000953 -0.000559 6 H -0.000011 0.000000 -0.000559 -0.000293 7 H 0.000958 -0.000562 -0.000005 -0.000011 8 H -0.000562 -0.000289 -0.000011 0.000000 9 C -0.049737 -0.044492 -0.049710 -0.044522 10 H 0.002275 -0.002379 0.002273 -0.002383 11 C 0.397086 0.387651 0.000553 0.003387 12 C 0.000557 0.003382 0.397063 0.387622 13 H 0.474390 -0.024092 0.001852 -0.000042 14 H -0.024092 0.471772 -0.000042 -0.000062 15 H 0.001852 -0.000042 0.474361 -0.024069 16 H -0.000042 -0.000062 -0.024069 0.471831 Mulliken atomic charges: 1 1 C -0.225083 2 H 0.207338 3 C -0.433354 4 C -0.433318 5 H 0.223801 6 H 0.218413 7 H 0.223832 8 H 0.218363 9 C -0.225066 10 H 0.207342 11 C -0.433325 12 C -0.433364 13 H 0.223833 14 H 0.218367 15 H 0.223803 16 H 0.218418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008861 4 C 0.008877 9 C -0.017725 11 C 0.008875 12 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212455 2 H 0.027402 3 C 0.084400 4 C 0.084199 5 H -0.009761 6 H 0.017906 7 H -0.009707 8 H 0.018027 9 C -0.212430 10 H 0.027403 11 C 0.084158 12 C 0.084358 13 H -0.009698 14 H 0.018035 15 H -0.009752 16 H 0.017914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185052 2 H 0.000000 3 C 0.092545 4 C 0.092519 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185027 10 H 0.000000 11 C 0.092495 12 C 0.092521 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3693 YY= -35.6433 ZZ= -36.8758 XY= 0.0002 XZ= -2.0235 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4065 YY= 3.3195 ZZ= 2.0870 XY= 0.0002 XZ= -2.0235 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0073 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0010 XXZ= -0.0007 XZZ= -0.0005 YZZ= -0.0033 YYZ= 0.0002 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7304 YYYY= -308.2950 ZZZZ= -86.4902 XXXY= 0.0015 XXXZ= -13.2397 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= -2.6451 ZZZY= 0.0000 XXYY= -111.4977 XXZZ= -73.4696 YYZZ= -68.8236 XXYZ= 0.0001 YYXZ= -4.0234 ZZXY= 0.0002 N-N= 2.317420419832D+02 E-N=-1.001824514575D+03 KE= 2.312258385501D+02 Exact polarizability: 64.167 0.000 70.952 -5.797 0.000 49.767 Approx polarizability: 63.863 0.000 69.205 -7.393 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9329 -0.0010 -0.0010 -0.0008 3.9650 5.8305 Low frequencies --- 6.2581 209.5780 395.6903 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0384432 2.5580539 0.4521715 Diagonal vibrational hyperpolarizability: -0.0055001 -0.1616586 0.0005156 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9329 209.5778 395.6903 Red. masses -- 9.8838 2.2190 6.7676 Frc consts -- 3.8959 0.0574 0.6243 IR Inten -- 5.8365 1.5754 0.0000 Raman Activ -- 0.0016 0.0000 16.9567 Depolar (P) -- 0.2498 0.6595 0.3831 Depolar (U) -- 0.3997 0.7948 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1229 421.9358 496.9332 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4529 0.2096 0.2625 IR Inten -- 0.0002 6.3635 0.0000 Raman Activ -- 17.2320 0.0011 3.8883 Depolar (P) -- 0.7500 0.7499 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9454 574.6571 876.0961 Red. masses -- 1.5774 2.6361 1.6027 Frc consts -- 0.2590 0.5129 0.7248 IR Inten -- 1.2956 0.0000 171.4096 Raman Activ -- 0.0000 36.1766 0.0002 Depolar (P) -- 0.7493 0.7495 0.7380 Depolar (U) -- 0.8567 0.8568 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.12 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.5038 905.0981 909.4879 Red. masses -- 1.3912 1.1816 1.1446 Frc consts -- 0.6297 0.5703 0.5578 IR Inten -- 0.0018 30.2210 0.0050 Raman Activ -- 9.7612 0.0003 0.7375 Depolar (P) -- 0.7227 0.3317 0.7500 Depolar (U) -- 0.8390 0.4981 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.19 0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 12 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 14 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 15 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 16 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.0172 1087.1648 1097.0949 Red. masses -- 1.2973 1.9475 1.2734 Frc consts -- 0.7937 1.3562 0.9030 IR Inten -- 3.5158 0.0001 38.4848 Raman Activ -- 0.0001 36.3264 0.0001 Depolar (P) -- 0.4557 0.1279 0.7345 Depolar (U) -- 0.6261 0.2268 0.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 7 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 14 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3677 1135.2988 1137.0636 Red. masses -- 1.0526 1.7029 1.0261 Frc consts -- 0.7605 1.2932 0.7816 IR Inten -- 0.0024 4.3288 2.7734 Raman Activ -- 3.5518 0.0000 0.0004 Depolar (P) -- 0.7500 0.6911 0.5995 Depolar (U) -- 0.8571 0.8173 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.02 -0.01 -0.01 5 1 -0.22 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 6 1 0.25 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.02 -0.01 0.01 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 14 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.25 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8432 1221.7218 1247.1653 Red. masses -- 1.2572 1.1710 1.2331 Frc consts -- 1.0051 1.0298 1.1300 IR Inten -- 0.0002 0.0001 0.0010 Raman Activ -- 20.9817 12.5827 7.7219 Depolar (P) -- 0.6644 0.0861 0.7500 Depolar (U) -- 0.7984 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.06 -0.01 -0.02 4 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 5 1 0.16 0.00 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 7 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.06 0.01 -0.02 13 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 15 1 -0.16 0.00 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1266.9239 1367.8730 1391.4772 Red. masses -- 1.3425 1.4598 1.8719 Frc consts -- 1.2696 1.6093 2.1354 IR Inten -- 6.1557 2.9571 0.0001 Raman Activ -- 0.0008 0.0002 23.8537 Depolar (P) -- 0.7463 0.4080 0.2107 Depolar (U) -- 0.8547 0.5795 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 6 1 -0.23 0.03 -0.14 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 15 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9344 1414.3279 1575.2839 Red. masses -- 1.3659 1.9609 1.4005 Frc consts -- 1.6044 2.3110 2.0476 IR Inten -- 0.0011 1.1723 4.9206 Raman Activ -- 26.0952 0.0233 0.0001 Depolar (P) -- 0.7500 0.7500 0.1673 Depolar (U) -- 0.8571 0.8571 0.2866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 4 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 5 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 6 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 12 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 13 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 14 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 15 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9939 1677.6703 1679.4034 Red. masses -- 1.2439 1.4319 1.2231 Frc consts -- 1.8903 2.3745 2.0324 IR Inten -- 0.0000 0.1967 11.5020 Raman Activ -- 18.3224 0.0131 0.0004 Depolar (P) -- 0.7500 0.7495 0.7466 Depolar (U) -- 0.8571 0.8568 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 4 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 5 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 -0.07 0.33 0.05 6 1 0.07 0.19 -0.29 0.01 -0.09 0.30 0.07 0.15 -0.32 7 1 0.08 0.26 -0.02 -0.10 -0.33 0.03 -0.07 -0.32 0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 12 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 0.08 -0.26 -0.02 0.10 -0.33 -0.03 -0.07 0.33 0.05 14 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 15 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.09 -0.30 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6744 1731.9325 3299.1230 Red. masses -- 1.2186 2.5168 1.0603 Frc consts -- 2.0281 4.4480 6.7998 IR Inten -- 0.0003 0.0001 17.3877 Raman Activ -- 18.7505 3.3416 4.0443 Depolar (P) -- 0.7471 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 -0.01 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 3 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.01 -0.04 0.01 4 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.00 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.06 0.01 -0.34 6 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.14 0.40 0.21 7 1 0.08 0.33 -0.05 -0.04 -0.32 0.06 0.03 -0.01 -0.15 8 1 -0.06 0.15 0.34 0.03 -0.02 -0.22 -0.07 -0.22 0.11 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 -0.01 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.02 0.00 12 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.01 0.04 0.01 13 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.03 0.01 -0.15 14 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.07 0.21 0.11 15 1 -0.07 -0.31 0.05 0.04 0.32 -0.06 0.06 -0.01 -0.33 16 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.13 -0.40 0.21 34 35 36 A A A Frequencies -- 3299.7589 3303.9327 3306.0822 Red. masses -- 1.0590 1.0635 1.0571 Frc consts -- 6.7939 6.8398 6.8078 IR Inten -- 1.5544 0.2318 41.9800 Raman Activ -- 44.7409 147.2271 0.6938 Depolar (P) -- 0.7500 0.2727 0.3685 Depolar (U) -- 0.8571 0.4286 0.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.03 0.00 0.08 -0.14 0.00 0.36 0.01 0.00 -0.03 3 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 5 1 0.04 0.01 -0.24 -0.05 -0.01 0.25 -0.05 -0.01 0.32 6 1 -0.07 0.22 0.11 0.11 -0.31 -0.16 0.10 -0.29 -0.15 7 1 -0.06 0.02 0.38 -0.04 0.01 0.20 0.06 -0.02 -0.35 8 1 0.14 0.40 -0.21 0.09 0.27 -0.14 -0.12 -0.33 0.17 9 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.03 0.00 0.08 0.14 0.00 -0.36 -0.01 0.00 0.03 11 6 -0.01 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 12 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 13 1 -0.06 -0.02 0.38 0.04 0.01 -0.20 -0.06 -0.02 0.35 14 1 0.14 -0.40 -0.21 -0.09 0.27 0.14 0.12 -0.33 -0.17 15 1 0.04 -0.01 -0.23 0.05 -0.01 -0.25 0.05 -0.01 -0.32 16 1 -0.07 -0.22 0.11 -0.11 -0.32 0.16 -0.10 -0.29 0.15 37 38 39 A A A Frequencies -- 3316.7769 3319.3911 3372.5442 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0497 7.0336 7.4695 IR Inten -- 26.6447 0.0122 6.2022 Raman Activ -- 0.1303 321.2555 0.0939 Depolar (P) -- 0.1247 0.1399 0.6446 Depolar (U) -- 0.2217 0.2455 0.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.59 -0.20 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 5 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.37 6 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 7 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.35 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.28 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 0.06 0.03 -0.35 14 1 -0.02 0.07 0.04 0.04 -0.13 -0.07 0.10 -0.28 -0.14 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.37 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.30 0.14 40 41 42 A A A Frequencies -- 3378.1675 3378.5398 3383.0572 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0060 0.0494 43.2409 Raman Activ -- 124.6051 93.1716 0.1115 Depolar (P) -- 0.6451 0.7499 0.7476 Depolar (U) -- 0.7842 0.8571 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 1 -0.06 -0.03 0.35 -0.06 -0.03 0.38 0.05 0.03 -0.35 6 1 -0.09 0.28 0.14 -0.10 0.28 0.13 0.09 -0.26 -0.12 7 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 8 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 0.09 0.28 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.01 0.06 0.00 -0.16 11 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 12 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 13 1 0.06 0.03 -0.36 0.05 0.02 -0.36 0.06 0.03 -0.38 14 1 0.10 -0.30 -0.14 0.09 -0.26 -0.13 0.09 -0.28 -0.13 15 1 0.05 -0.03 -0.33 -0.06 0.03 0.39 0.05 -0.03 -0.35 16 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 0.09 0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.18360 447.52061 730.34920 X 0.99990 0.00002 -0.01381 Y -0.00002 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19354 0.11859 Rotational constants (GHZ): 4.59007 4.03276 2.47107 1 imaginary frequencies ignored. Zero-point vibrational energy 400693.1 (Joules/Mol) 95.76795 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.31 603.02 607.07 714.98 (Kelvin) 759.59 826.80 1260.51 1261.09 1302.23 1308.55 1466.14 1564.19 1578.47 1593.25 1633.44 1635.98 1675.95 1757.78 1794.39 1822.82 1968.06 2002.02 2031.46 2034.90 2266.48 2310.66 2413.79 2416.28 2418.11 2491.86 4746.70 4747.61 4753.62 4756.71 4772.10 4775.86 4852.33 4860.42 4860.96 4867.46 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.852 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.891 7.782 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.820019D-57 -57.086176 -131.445778 Total V=0 0.129459D+14 13.112133 30.191802 Vib (Bot) 0.218630D-69 -69.660289 -160.398744 Vib (Bot) 1 0.947858D+00 -0.023257 -0.053551 Vib (Bot) 2 0.451860D+00 -0.344996 -0.794382 Vib (Bot) 3 0.419226D+00 -0.377552 -0.869346 Vib (Bot) 4 0.415536D+00 -0.381392 -0.878187 Vib (Bot) 5 0.331634D+00 -0.479341 -1.103723 Vib (Bot) 6 0.303506D+00 -0.517832 -1.192352 Vib (Bot) 7 0.266588D+00 -0.574159 -1.322050 Vib (V=0) 0.345159D+01 0.538020 1.238836 Vib (V=0) 1 0.157165D+01 0.196356 0.452126 Vib (V=0) 2 0.117393D+01 0.069641 0.160355 Vib (V=0) 3 0.115250D+01 0.061639 0.141929 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041386 0.095296 Vib (V=0) 6 0.108491D+01 0.035393 0.081494 Vib (V=0) 7 0.106663D+01 0.028014 0.064504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128326D+06 5.108316 11.762332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008578 -0.000114577 0.000011010 2 1 -0.000024897 0.000000808 -0.000015913 3 6 -0.000149463 -0.000002678 0.000082446 4 6 0.000118071 0.000108710 -0.000010714 5 1 -0.000067114 -0.000013979 -0.000011634 6 1 0.000024559 0.000011660 -0.000034698 7 1 -0.000002982 0.000007247 -0.000018596 8 1 -0.000042434 -0.000013399 0.000008261 9 6 0.000005397 -0.000119785 -0.000001704 10 1 0.000023787 0.000006703 0.000005486 11 6 -0.000133838 0.000084723 0.000002016 12 6 0.000155014 0.000021659 -0.000083005 13 1 0.000000636 0.000007447 0.000021557 14 1 0.000044040 -0.000001568 -0.000007350 15 1 0.000068972 0.000008355 0.000017977 16 1 -0.000028329 0.000008675 0.000034864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155014 RMS 0.000057683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073775 RMS 0.000025589 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04449 0.00699 0.00825 0.00853 0.01317 Eigenvalues --- 0.01320 0.01627 0.01770 0.02603 0.03104 Eigenvalues --- 0.03164 0.03270 0.03353 0.03390 0.03439 Eigenvalues --- 0.04090 0.07380 0.08585 0.09576 0.10584 Eigenvalues --- 0.12378 0.12510 0.12544 0.13093 0.13470 Eigenvalues --- 0.15985 0.17685 0.19056 0.29946 0.30605 Eigenvalues --- 0.31758 0.34776 0.35787 0.36285 0.36518 Eigenvalues --- 0.37461 0.39014 0.39480 0.40094 0.46236 Eigenvalues --- 0.48773 0.508261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R15 R22 R30 R24 R27 1 0.36973 -0.36955 -0.18534 -0.18534 0.18493 R17 D16 D4 D12 D8 1 0.18493 -0.15570 -0.15569 -0.15563 -0.15562 Angle between quadratic step and forces= 70.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054488 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62556 0.00001 0.00000 -0.00022 -0.00022 2.62534 R3 2.62521 -0.00007 0.00000 0.00013 0.00013 2.62534 R4 5.44069 0.00003 0.00000 -0.00015 -0.00015 5.44054 R5 5.05954 -0.00001 0.00000 -0.00120 -0.00120 5.05834 R6 5.05841 0.00001 0.00000 -0.00007 -0.00007 5.05834 R7 5.24850 -0.00003 0.00000 -0.00097 -0.00097 5.24753 R8 5.24939 -0.00002 0.00000 -0.00186 -0.00186 5.24753 R9 6.04816 -0.00001 0.00000 -0.00196 -0.00196 6.04620 R10 6.04636 0.00001 0.00000 -0.00017 -0.00017 6.04620 R11 2.03004 0.00003 0.00000 -0.00002 -0.00002 2.03002 R12 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R13 5.05827 0.00001 0.00000 0.00007 0.00007 5.05834 R14 6.04611 0.00001 0.00000 0.00009 0.00009 6.04620 R15 3.81806 -0.00004 0.00000 0.00000 0.00000 3.81806 R16 4.52252 -0.00006 0.00000 -0.00182 -0.00182 4.52070 R17 4.64293 -0.00001 0.00000 0.00038 0.00038 4.64331 R18 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R19 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R20 5.05941 -0.00001 0.00000 -0.00107 -0.00107 5.05834 R21 6.04792 -0.00001 0.00000 -0.00172 -0.00172 6.04620 R22 3.81958 0.00004 0.00000 -0.00152 -0.00152 3.81806 R23 4.52102 0.00004 0.00000 -0.00032 -0.00032 4.52070 R24 4.64534 -0.00001 0.00000 -0.00204 -0.00204 4.64331 R25 5.24916 -0.00002 0.00000 -0.00163 -0.00163 5.24753 R26 4.52241 -0.00005 0.00000 -0.00171 -0.00171 4.52070 R27 4.64298 -0.00001 0.00000 0.00033 0.00033 4.64331 R28 5.24831 -0.00003 0.00000 -0.00078 -0.00078 5.24753 R29 4.52096 0.00003 0.00000 -0.00026 -0.00026 4.52070 R30 4.64537 -0.00001 0.00000 -0.00206 -0.00206 4.64331 R31 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R32 2.62520 -0.00007 0.00000 0.00014 0.00014 2.62534 R33 2.62555 0.00002 0.00000 -0.00021 -0.00021 2.62534 R34 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R35 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R36 2.03003 0.00003 0.00000 -0.00001 -0.00001 2.03002 R37 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03333 A1 2.06274 -0.00001 0.00000 0.00009 0.00009 2.06283 A2 2.06276 0.00003 0.00000 0.00007 0.00007 2.06283 A3 2.10345 -0.00002 0.00000 -0.00030 -0.00030 2.10314 A4 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A5 2.07656 0.00003 0.00000 0.00052 0.00052 2.07707 A6 1.98659 -0.00003 0.00000 -0.00008 -0.00008 1.98651 A7 2.07487 0.00002 0.00000 -0.00013 -0.00013 2.07474 A8 2.07710 0.00001 0.00000 -0.00003 -0.00003 2.07708 A9 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A10 2.06275 0.00003 0.00000 0.00008 0.00008 2.06283 A11 2.06273 -0.00001 0.00000 0.00010 0.00010 2.06283 A12 2.10347 -0.00002 0.00000 -0.00033 -0.00033 2.10314 A13 2.07486 0.00002 0.00000 -0.00012 -0.00012 2.07474 A14 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07708 A15 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A16 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A17 2.07656 0.00003 0.00000 0.00051 0.00051 2.07707 A18 1.98663 -0.00003 0.00000 -0.00012 -0.00012 1.98651 D1 2.86970 0.00002 0.00000 0.00133 0.00133 2.87104 D2 0.31491 0.00003 0.00000 0.00065 0.00065 0.31557 D3 -0.62593 0.00001 0.00000 0.00090 0.00090 -0.62503 D4 3.10247 0.00003 0.00000 0.00022 0.00022 3.10268 D5 -2.87087 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D6 -0.31521 0.00003 0.00000 -0.00035 -0.00035 -0.31556 D7 0.62476 0.00000 0.00000 0.00027 0.00027 0.62503 D8 -3.10276 0.00004 0.00000 0.00008 0.00008 -3.10268 D9 -2.87094 -0.00001 0.00000 -0.00010 -0.00010 -2.87103 D10 -0.31522 0.00002 0.00000 -0.00034 -0.00034 -0.31556 D11 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D12 -3.10281 0.00004 0.00000 0.00013 0.00013 -3.10268 D13 2.86973 0.00002 0.00000 0.00130 0.00130 2.87104 D14 0.31490 0.00004 0.00000 0.00066 0.00066 0.31557 D15 -0.62586 0.00001 0.00000 0.00083 0.00083 -0.62503 D16 3.10250 0.00003 0.00000 0.00019 0.00019 3.10268 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-2.321501D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6774 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,13) 2.7774 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7779 -DE/DX = 0.0 ! ! R9 R(2,11) 3.2005 -DE/DX = 0.0 ! ! R10 R(2,12) 3.1996 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(3,6) 1.076 -DE/DX = 0.0 ! ! R13 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(3,10) 3.1995 -DE/DX = 0.0 ! ! R15 R(3,12) 2.0204 -DE/DX = 0.0 ! ! R16 R(3,15) 2.3932 -DE/DX = -0.0001 ! ! R17 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R18 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(4,8) 1.076 -DE/DX = 0.0 ! ! R20 R(4,9) 2.6773 -DE/DX = 0.0 ! ! R21 R(4,10) 3.2004 -DE/DX = 0.0 ! ! R22 R(4,11) 2.0212 -DE/DX = 0.0 ! ! R23 R(4,13) 2.3924 -DE/DX = 0.0 ! ! R24 R(4,14) 2.4582 -DE/DX = 0.0 ! ! R25 R(5,9) 2.7777 -DE/DX = 0.0 ! ! R26 R(5,12) 2.3932 -DE/DX = -0.0001 ! ! R27 R(6,12) 2.457 -DE/DX = 0.0 ! ! R28 R(7,9) 2.7773 -DE/DX = 0.0 ! ! R29 R(7,11) 2.3924 -DE/DX = 0.0 ! ! R30 R(8,11) 2.4582 -DE/DX = 0.0 ! ! R31 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R32 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R33 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R34 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R35 R(11,14) 1.076 -DE/DX = 0.0 ! ! R36 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R37 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1863 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1872 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5186 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.877 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.978 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8233 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8815 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0093 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8162 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.187 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1857 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5202 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8808 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0103 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8174 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8755 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.9784 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8254 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4218 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0432 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8631 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7583 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.489 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.0602 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.7961 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7751 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -18.0608 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 35.7903 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -177.7779 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 164.4237 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 18.0426 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -35.859 -DE/DX = 0.0 ! ! 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 13:38:26 2010.