Entering Link 1 = C:\G09W\l1.exe PID= 3756. 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 15-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Diels-Alder\(ii).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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.53331 1.03233 1.09597 C 0.88287 0.87077 0.82161 C -0.06563 3.49426 0.82168 C -1.05104 2.46457 1.09676 H -0.9066 0.48563 0.19277 H -0.90663 0.48465 1.99856 H -1.68875 2.64679 0.19447 H -1.68716 2.64638 2.00025 H -0.44671 4.54852 0.82172 H 1.26394 -0.18349 0.82161 C 1.1624 3.14292 2.61291 H 2.01879 3.86433 2.62577 H 0.54844 3.33368 3.52978 C 1.6016 1.92584 2.61332 H 2.72131 1.91789 2.62723 H 1.25028 1.387 3.52995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4515 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8017 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 115.0351 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 115.8705 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 96.3972 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 109.8744 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.8707 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 96.3938 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 109.8724 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 115.8643 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 96.8043 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 115.0468 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8739 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2657 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2481 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2484 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2657 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9682 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 64.2107 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -63.5839 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -179.3414 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 49.3319 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -66.4256 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0592 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 108.6773 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -132.8165 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -108.5631 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 132.9303 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,11) -59.5458 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 179.245 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 61.6849 calculate D2E/DX2 analytically ! ! D19 D(10,2,14,11) 179.9627 calculate D2E/DX2 analytically ! ! D20 D(10,2,14,15) 58.7535 calculate D2E/DX2 analytically ! ! D21 D(10,2,14,16) -58.8066 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) 179.97 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 63.5253 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -49.395 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -64.2769 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) 179.2784 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 66.3581 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,12) -179.299 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,13) -61.737 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,14) 59.472 calculate D2E/DX2 analytically ! ! D31 D(9,3,11,12) -58.8097 calculate D2E/DX2 analytically ! ! D32 D(9,3,11,13) 58.7523 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,14) 179.9613 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,2) 0.0526 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 120.7959 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -120.7019 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -120.6988 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0445 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 118.5467 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 120.7962 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -118.4605 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.533306 1.032331 1.095974 2 6 0 0.882865 0.870765 0.821607 3 6 0 -0.065627 3.494264 0.821683 4 6 0 -1.051044 2.464573 1.096755 5 1 0 -0.906598 0.485634 0.192771 6 1 0 -0.906630 0.484647 1.998561 7 1 0 -1.688751 2.646795 0.194471 8 1 0 -1.687155 2.646382 2.000252 9 1 0 -0.446715 4.548519 0.821715 10 1 0 1.263941 -0.183486 0.821609 11 6 0 1.162400 3.142916 2.612913 12 1 0 2.018793 3.864329 2.625769 13 1 0 0.548438 3.333676 3.529783 14 6 0 1.601605 1.925842 2.613317 15 1 0 2.721315 1.917891 2.627232 16 1 0 1.250282 1.387004 3.529954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451524 0.000000 3 C 2.520927 2.789692 0.000000 4 C 1.522948 2.521098 1.451542 0.000000 5 H 1.119821 1.935443 3.186631 2.180425 0.000000 6 H 1.119818 2.176374 3.339180 2.180417 1.805790 7 H 2.180425 3.187599 1.935492 1.119818 2.298344 8 H 2.180424 3.338716 2.176530 1.119821 2.923198 9 H 3.527930 3.910710 1.121018 2.187165 4.136919 10 H 2.187141 1.121010 3.910702 3.528041 2.356777 11 C 3.103400 2.906818 2.200000 2.767349 4.147166 12 H 4.107760 3.675154 2.781453 3.704200 5.088514 13 H 3.519913 3.675866 2.781487 3.038636 4.622134 14 C 2.767406 2.200000 2.906813 3.102698 3.771515 15 H 3.704257 2.781484 3.675868 4.107543 4.597794 16 H 3.038295 2.781482 3.675172 3.518197 4.074480 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.255766 2.356405 2.558470 0.000000 10 H 2.557928 4.137896 4.255152 5.031720 0.000000 11 C 3.424136 3.771480 2.956664 2.788075 3.779422 12 H 4.513728 4.597769 3.950787 3.130727 4.495509 13 H 3.546665 4.074448 2.794586 3.130464 4.496286 14 C 2.957399 4.146930 3.422129 3.779403 2.788099 15 H 3.951126 5.089038 4.512029 4.496277 3.130495 16 H 2.794938 4.620653 3.543241 4.495502 3.130776 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.293898 1.982911 1.982692 0.000000 15 H 1.982702 2.069339 2.745987 1.119825 0.000000 16 H 1.982906 2.746871 2.069328 1.119820 1.805737 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 -1.224247 -0.761164 0.322788 2 6 0 -0.374734 -1.394783 -0.669068 3 6 0 -0.374118 1.394909 -0.669031 4 6 0 -1.223410 0.761784 0.323355 5 1 0 -2.198695 -1.148177 -0.070494 6 1 0 -1.104971 -1.149305 1.366392 7 1 0 -2.197804 1.150165 -0.068699 8 1 0 -1.102712 1.149023 1.367135 9 1 0 -0.373822 2.515927 -0.669052 10 1 0 -0.375018 -2.515793 -0.669014 11 6 0 1.534684 0.646582 0.128766 12 1 0 2.378439 1.033667 -0.497535 13 1 0 1.682477 1.034703 1.168723 14 6 0 1.534057 -0.647315 0.129562 15 1 0 2.378015 -1.035670 -0.495676 16 1 0 1.680699 -1.034624 1.169988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119681 3.4406761 2.3135574 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 222.8610572288 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) = -231.302528072 A.U. after 16 cycles Convg = 0.5866D-08 -V/T = 2.0016 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= 5.90D-02 9.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.42D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.98D-07 9.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.69D-09 6.19D-06. 8 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.19D-12 3.63D-07. Inverted reduced A of dimension 233 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 -- -11.19128 -11.19084 -11.17614 -11.17570 -11.17470 Alpha occ. eigenvalues -- -11.17434 -1.10117 -1.06307 -0.97636 -0.80434 Alpha occ. eigenvalues -- -0.76293 -0.69340 -0.64663 -0.63110 -0.61949 Alpha occ. eigenvalues -- -0.57143 -0.52291 -0.51266 -0.49893 -0.44488 Alpha occ. eigenvalues -- -0.41152 -0.29669 -0.26704 Alpha virt. eigenvalues -- 0.03651 0.16239 0.23959 0.25939 0.27680 Alpha virt. eigenvalues -- 0.28663 0.29830 0.32675 0.34026 0.35192 Alpha virt. eigenvalues -- 0.38246 0.41636 0.43822 0.45127 0.47407 Alpha virt. eigenvalues -- 0.54316 0.58970 0.80831 0.87088 0.96074 Alpha virt. eigenvalues -- 0.98012 1.00260 1.01347 1.03461 1.07932 Alpha virt. eigenvalues -- 1.10918 1.11985 1.15929 1.16456 1.19556 Alpha virt. eigenvalues -- 1.22840 1.23646 1.26023 1.27340 1.30005 Alpha virt. eigenvalues -- 1.30717 1.32457 1.34155 1.36990 1.37306 Alpha virt. eigenvalues -- 1.39235 1.39458 1.40451 1.54035 1.66964 Alpha virt. eigenvalues -- 1.69129 1.98018 2.02499 2.15050 2.54400 Alpha virt. eigenvalues -- 2.62634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.744951 0.234478 -0.090557 0.133335 0.364061 0.360929 2 C 0.234478 5.594145 0.035116 -0.090496 -0.053466 -0.035502 3 C -0.090557 0.035116 5.594212 0.234370 0.002211 0.002833 4 C 0.133335 -0.090496 0.234370 5.745049 -0.050289 -0.057501 5 H 0.364061 -0.053466 0.002211 -0.050289 0.508245 -0.006990 6 H 0.360929 -0.035502 0.002833 -0.057501 -0.006990 0.517725 7 H -0.050305 0.002216 -0.053499 0.364081 -0.004235 0.000512 8 H -0.057482 0.002823 -0.035430 0.360969 0.000516 0.005379 9 H 0.005642 -0.000040 0.329505 -0.067614 -0.000024 -0.000071 10 H -0.067616 0.329500 -0.000040 0.005640 -0.002646 -0.004519 11 C -0.007961 -0.031043 0.082358 -0.021706 0.000116 -0.001887 12 H 0.000085 0.000704 -0.006828 0.000324 0.000002 -0.000001 13 H 0.000541 0.000911 -0.001488 -0.002762 -0.000001 0.000227 14 C -0.021693 0.082333 -0.031024 -0.007978 0.002156 -0.002000 15 H 0.000323 -0.006829 0.000705 0.000085 -0.000002 -0.000097 16 H -0.002765 -0.001493 0.000909 0.000543 0.000031 0.000458 7 8 9 10 11 12 1 C -0.050305 -0.057482 0.005642 -0.067616 -0.007961 0.000085 2 C 0.002216 0.002823 -0.000040 0.329500 -0.031043 0.000704 3 C -0.053499 -0.035430 0.329505 -0.000040 0.082358 -0.006828 4 C 0.364081 0.360969 -0.067614 0.005640 -0.021706 0.000324 5 H -0.004235 0.000516 -0.000024 -0.002646 0.000116 0.000002 6 H 0.000512 0.005379 -0.000071 -0.004519 -0.001887 -0.000001 7 H 0.508338 -0.006993 -0.002653 -0.000024 0.002158 -0.000002 8 H -0.006993 0.517505 -0.004508 -0.000071 -0.002005 -0.000096 9 H -0.002653 -0.004508 0.592386 -0.000002 -0.009374 0.000343 10 H -0.000024 -0.000071 -0.000002 0.592382 0.000743 -0.000011 11 C 0.002158 -0.002005 -0.009374 0.000743 5.499150 0.402881 12 H -0.000002 -0.000096 0.000343 -0.000011 0.402881 0.508268 13 H 0.000031 0.000455 0.000237 -0.000023 0.379358 -0.038792 14 C 0.000117 -0.001893 0.000743 -0.009369 0.267254 -0.071665 15 H 0.000002 -0.000001 -0.000011 0.000344 -0.071698 -0.013055 16 H -0.000001 0.000229 -0.000023 0.000237 -0.073260 0.006612 13 14 15 16 1 C 0.000541 -0.021693 0.000323 -0.002765 2 C 0.000911 0.082333 -0.006829 -0.001493 3 C -0.001488 -0.031024 0.000705 0.000909 4 C -0.002762 -0.007978 0.000085 0.000543 5 H -0.000001 0.002156 -0.000002 0.000031 6 H 0.000227 -0.002000 -0.000097 0.000458 7 H 0.000031 0.000117 0.000002 -0.000001 8 H 0.000455 -0.001893 -0.000001 0.000229 9 H 0.000237 0.000743 -0.000011 -0.000023 10 H -0.000023 -0.009369 0.000344 0.000237 11 C 0.379358 0.267254 -0.071698 -0.073260 12 H -0.038792 -0.071665 -0.013055 0.006612 13 H 0.542435 -0.073285 0.006619 -0.011366 14 C -0.073285 5.499132 0.402847 0.379385 15 H 0.006619 0.402847 0.508312 -0.038806 16 H -0.011366 0.379385 -0.038806 0.542440 Mulliken atomic charges: 1 1 C -0.545966 2 C -0.063360 3 C -0.063352 4 C -0.546052 5 H 0.240315 6 H 0.220505 7 H 0.240257 8 H 0.220603 9 H 0.155462 10 H 0.155472 11 C -0.415085 12 H 0.211230 13 H 0.196902 14 C -0.415061 15 H 0.211261 16 H 0.196869 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085147 2 C 0.092112 3 C 0.092110 4 C -0.085192 11 C -0.006952 14 C -0.006931 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.913793 2 C -0.424010 3 C -0.424084 4 C -0.913696 5 H 0.479558 6 H 0.390208 7 H 0.479543 8 H 0.390208 9 H 0.473961 10 H 0.473944 11 C -1.065166 12 H 0.587379 13 H 0.471827 14 C -1.065031 15 H 0.587440 16 H 0.471712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044027 2 C 0.049934 3 C 0.049877 4 C -0.043945 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.005960 12 H 0.000000 13 H 0.000000 14 C -0.005879 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.3522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5989 Y= 0.0002 Z= 2.9722 Tot= 3.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9309 YY= -37.2646 ZZ= -43.7713 XY= -0.0005 XZ= 1.9436 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3913 YY= 1.0577 ZZ= -5.4490 XY= -0.0005 XZ= 1.9436 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2442 YYY= 0.0036 ZZZ= 13.5079 XYY= -4.3770 XXY= -0.0034 XXZ= -3.0605 XZZ= 0.8220 YZZ= -0.0006 YYZ= 0.2693 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.3844 YYYY= -318.0509 ZZZZ= -123.7304 XXXY= -0.0118 XXXZ= 1.3885 YYYX= -0.0053 YYYZ= -0.0045 ZZZX= 2.3820 ZZZY= 0.0032 XXYY= -120.5703 XXZZ= -86.3790 YYZZ= -77.0183 XXYZ= 0.0068 YYXZ= 5.5758 ZZXY= 0.0060 N-N= 2.228610572288D+02 E-N=-9.834414267091D+02 KE= 2.309293474083D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.127 0.005 86.661 5.101 -0.009 50.957 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 -0.018985921 -0.033729984 -0.002636357 2 6 0.042934999 0.013028000 0.020906829 3 6 0.041351203 0.017453693 0.020912721 4 6 -0.036147488 0.013775633 -0.002673821 5 1 -0.011218362 0.007827568 0.012194201 6 1 0.003980647 0.003829349 -0.019032133 7 1 -0.003618104 -0.013214908 0.012197420 8 1 0.005505455 -0.000371779 -0.019046641 9 1 -0.004060090 -0.020519041 0.006690525 10 1 -0.016250073 0.013174025 0.006667531 11 6 -0.002308749 0.124489490 0.044424565 12 1 -0.034718004 0.002389108 -0.025139364 13 1 -0.014440154 0.010166285 -0.037408930 14 6 0.077708917 -0.097219703 0.044528602 15 1 -0.025145402 -0.024072668 -0.025186079 16 1 -0.004588875 -0.017005069 -0.037399069 ------------------------------------------------------------------- Cartesian Forces: Max 0.124489490 RMS 0.033038008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136021708 RMS 0.020265291 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10144 -0.01720 -0.00141 0.00105 0.00248 Eigenvalues --- 0.00682 0.01754 0.02290 0.02660 0.03352 Eigenvalues --- 0.04075 0.04140 0.04395 0.04698 0.04733 Eigenvalues --- 0.05074 0.05556 0.06040 0.09400 0.10068 Eigenvalues --- 0.10138 0.10244 0.11094 0.11375 0.12142 Eigenvalues --- 0.14829 0.16880 0.22802 0.28758 0.28883 Eigenvalues --- 0.29085 0.29351 0.29370 0.29488 0.29886 Eigenvalues --- 0.29896 0.30307 0.30317 0.31348 0.33426 Eigenvalues --- 0.35585 0.858251000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 R14 1 0.61165 0.61141 -0.16551 -0.16544 -0.10373 D41 D39 D24 D5 D19 1 -0.09980 0.09958 0.08955 -0.08945 0.08942 RFO step: Lambda0=1.009078644D-02 Lambda=-8.71860308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03545757 RMS(Int)= 0.00116047 Iteration 2 RMS(Cart)= 0.00138518 RMS(Int)= 0.00055582 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00055582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 0.02422 0.00000 0.01565 0.01594 2.75892 R2 2.87795 0.00662 0.00000 0.00785 0.00805 2.88600 R3 2.11616 -0.00992 0.00000 -0.00619 -0.00619 2.10997 R4 2.11615 -0.01854 0.00000 -0.01370 -0.01370 2.10245 R5 2.11840 -0.01791 0.00000 -0.00790 -0.00790 2.11050 R6 4.15740 -0.01912 0.00000 0.14205 0.14215 4.29954 R7 2.74302 0.02422 0.00000 0.01445 0.01433 2.75735 R8 2.11842 -0.01792 0.00000 -0.00980 -0.00980 2.10862 R9 4.15740 -0.01913 0.00000 -0.07540 -0.07563 4.08176 R10 2.11615 -0.00992 0.00000 -0.01038 -0.01038 2.10577 R11 2.11615 -0.01855 0.00000 -0.01340 -0.01340 2.10276 R12 2.11617 -0.02530 0.00000 -0.02159 -0.02159 2.09457 R13 2.11615 -0.02098 0.00000 -0.01665 -0.01665 2.09950 R14 2.44511 0.13602 0.00000 0.02246 0.02226 2.46738 R15 2.11616 -0.02528 0.00000 -0.01977 -0.01977 2.09639 R16 2.11615 -0.02099 0.00000 -0.01845 -0.01845 2.09771 A1 2.02245 -0.00799 0.00000 -0.00216 -0.00231 2.02014 A2 1.68951 0.01350 0.00000 -0.00400 -0.00390 1.68560 A3 2.00774 0.00020 0.00000 0.01253 0.01248 2.02022 A4 1.92433 -0.00965 0.00000 -0.00723 -0.00733 1.91700 A5 1.92432 0.00788 0.00000 0.00219 0.00227 1.92659 A6 1.87569 -0.00463 0.00000 -0.00375 -0.00375 1.87194 A7 2.02232 -0.01576 0.00000 -0.02688 -0.02727 1.99505 A8 1.68245 0.03253 0.00000 -0.01202 -0.01262 1.66983 A9 1.91767 -0.01061 0.00000 -0.02197 -0.02267 1.89500 A10 2.02233 -0.01575 0.00000 -0.01676 -0.01662 2.00570 A11 1.68239 0.03255 0.00000 0.03965 0.03934 1.72173 A12 1.91763 -0.01062 0.00000 0.00025 0.00054 1.91817 A13 2.02221 -0.00798 0.00000 -0.00754 -0.00818 2.01403 A14 1.92433 -0.00966 0.00000 -0.00104 -0.00091 1.92342 A15 1.92433 0.00789 0.00000 0.00347 0.00354 1.92786 A16 1.68955 0.01352 0.00000 0.02750 0.02762 1.71718 A17 2.00794 0.00018 0.00000 -0.01144 -0.01118 1.99677 A18 1.87568 -0.00463 0.00000 -0.00840 -0.00840 1.86728 A19 1.91065 -0.01596 0.00000 -0.04020 -0.04119 1.86945 A20 1.91069 -0.01721 0.00000 -0.07751 -0.07755 1.83315 A21 1.91766 -0.01723 0.00000 0.03702 0.03662 1.95428 A22 1.87565 0.00051 0.00000 0.02446 0.02156 1.89721 A23 1.92450 0.02723 0.00000 0.03238 0.03281 1.95731 A24 1.92419 0.02261 0.00000 0.02194 0.02222 1.94641 A25 1.91767 -0.01722 0.00000 -0.04936 -0.04979 1.86787 A26 1.91068 -0.01599 0.00000 -0.03112 -0.03056 1.88012 A27 1.91069 -0.01719 0.00000 0.00170 0.00226 1.91294 A28 1.92420 0.02727 0.00000 0.02934 0.02800 1.95219 A29 1.92450 0.02257 0.00000 0.02981 0.02922 1.95372 A30 1.87561 0.00051 0.00000 0.02079 0.01972 1.89532 D1 3.14104 0.00494 0.00000 -0.03494 -0.03471 3.10633 D2 1.12069 0.00370 0.00000 0.00747 0.00754 1.12822 D3 -1.10975 -0.00125 0.00000 -0.04663 -0.04646 -1.15621 D4 -3.13010 -0.00249 0.00000 -0.00421 -0.00421 -3.13431 D5 0.86100 0.00102 0.00000 -0.04907 -0.04891 0.81209 D6 -1.15935 -0.00022 0.00000 -0.00666 -0.00667 -1.16601 D7 0.00103 -0.00002 0.00000 -0.02680 -0.02665 -0.02561 D8 1.89678 0.00622 0.00000 0.00250 0.00251 1.89929 D9 -2.31809 -0.00059 0.00000 -0.00635 -0.00622 -2.32431 D10 -1.89478 -0.00622 0.00000 -0.01605 -0.01594 -1.91072 D11 0.00096 0.00001 0.00000 0.01325 0.01322 0.01418 D12 2.06928 -0.00679 0.00000 0.00441 0.00449 2.07377 D13 2.32007 0.00058 0.00000 -0.00830 -0.00820 2.31187 D14 -2.06737 0.00681 0.00000 0.02100 0.02096 -2.04641 D15 0.00095 0.00001 0.00000 0.01215 0.01223 0.01318 D16 -1.03927 0.00097 0.00000 -0.04557 -0.04482 -1.08409 D17 3.12841 -0.01169 0.00000 -0.03084 -0.03124 3.09718 D18 1.07660 0.00705 0.00000 -0.03884 -0.03856 1.03804 D19 3.14094 0.00642 0.00000 -0.00217 -0.00170 3.13924 D20 1.02544 -0.00624 0.00000 0.01256 0.01188 1.03733 D21 -1.02637 0.01250 0.00000 0.00456 0.00456 -1.02181 D22 3.14107 -0.00493 0.00000 -0.01176 -0.01173 3.12934 D23 1.10873 0.00126 0.00000 -0.02425 -0.02417 1.08456 D24 -0.86211 -0.00102 0.00000 -0.02618 -0.02606 -0.88817 D25 -1.12184 -0.00369 0.00000 0.00601 0.00595 -1.11589 D26 3.12900 0.00249 0.00000 -0.00647 -0.00648 3.12252 D27 1.15817 0.00022 0.00000 -0.00840 -0.00838 1.14979 D28 -3.12936 0.01166 0.00000 -0.00610 -0.00782 -3.13717 D29 -1.07751 -0.00708 0.00000 -0.04516 -0.04431 -1.12182 D30 1.03798 -0.00096 0.00000 -0.04397 -0.04457 0.99342 D31 -1.02642 0.00622 0.00000 -0.00549 -0.00673 -1.03315 D32 1.02542 -0.01252 0.00000 -0.04455 -0.04322 0.98220 D33 3.14092 -0.00640 0.00000 -0.04336 -0.04348 3.09744 D34 0.00092 -0.00001 0.00000 0.05139 0.05132 0.05224 D35 2.10829 -0.01353 0.00000 -0.00032 -0.00074 2.10755 D36 -2.10664 0.01802 0.00000 0.06202 0.06265 -2.04399 D37 -2.10659 0.01351 0.00000 0.05678 0.05662 -2.04997 D38 0.00078 -0.00001 0.00000 0.00507 0.00456 0.00533 D39 2.06903 0.03153 0.00000 0.06740 0.06795 2.13698 D40 2.10829 -0.01803 0.00000 -0.00708 -0.00757 2.10072 D41 -2.06753 -0.03155 0.00000 -0.05879 -0.05963 -2.12716 D42 0.00073 -0.00001 0.00000 0.00354 0.00376 0.00449 Item Value Threshold Converged? Maximum Force 0.136022 0.000450 NO RMS Force 0.020265 0.000300 NO Maximum Displacement 0.124203 0.001800 NO RMS Displacement 0.035301 0.001200 NO Predicted change in Energy=-1.920379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534646 1.021798 1.080416 2 6 0 0.887353 0.866740 0.788264 3 6 0 -0.051592 3.490092 0.863724 4 6 0 -1.054307 2.457680 1.104013 5 1 0 -0.910385 0.497819 0.168855 6 1 0 -0.910895 0.458927 1.963261 7 1 0 -1.699673 2.648037 0.215760 8 1 0 -1.683506 2.628814 2.005675 9 1 0 -0.442054 4.535354 0.870545 10 1 0 1.249050 -0.189630 0.812020 11 6 0 1.183094 3.154986 2.604055 12 1 0 2.011184 3.890602 2.562977 13 1 0 0.532131 3.399401 3.470566 14 6 0 1.619222 1.925774 2.664281 15 1 0 2.727661 1.880569 2.666944 16 1 0 1.241174 1.395119 3.563012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459957 0.000000 3 C 2.524435 2.787344 0.000000 4 C 1.527207 2.529986 1.459126 0.000000 5 H 1.116547 1.936912 3.189681 2.176302 0.000000 6 H 1.112566 2.186464 3.336966 2.180342 1.794828 7 H 2.179352 3.192724 1.960889 1.114327 2.290985 8 H 2.181395 3.346089 2.170021 1.112732 2.917664 9 H 3.521036 3.902924 1.115831 2.178552 4.124729 10 H 2.172824 1.116829 3.903165 3.521216 2.355717 11 C 3.134102 2.936091 2.159976 2.782504 4.168140 12 H 4.112089 3.681894 2.702390 3.684980 5.077239 13 H 3.536075 3.706117 2.672935 3.000700 4.626157 14 C 2.822224 2.275220 2.912167 3.140879 3.829506 15 H 3.727895 2.818514 3.683261 4.132686 4.624697 16 H 3.075091 2.846682 3.653259 3.527739 4.117603 6 7 8 9 10 6 H 0.000000 7 H 2.910006 0.000000 8 H 2.303723 1.790091 0.000000 9 H 4.246304 2.360574 2.542561 0.000000 10 H 2.532063 4.135559 4.238906 5.018837 0.000000 11 C 3.473348 3.777737 2.975283 2.748014 3.795023 12 H 4.546933 4.563316 3.943783 3.049329 4.504997 13 H 3.605646 4.017370 2.765639 2.999923 4.523604 14 C 3.007418 4.187121 3.440354 3.778393 2.835989 15 H 3.969298 5.118456 4.522780 4.507995 3.148454 16 H 2.840257 4.628442 3.535683 4.465838 3.174815 11 12 13 14 15 11 C 0.000000 12 H 1.108400 0.000000 13 H 1.111006 1.803495 0.000000 14 C 1.305679 2.006102 2.000860 0.000000 15 H 2.003442 2.136441 2.788012 1.109363 0.000000 16 H 2.005019 2.796501 2.128012 1.110059 1.802288 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 -1.269688 -0.721802 0.318281 2 6 0 -0.445693 -1.388993 -0.685394 3 6 0 -0.298156 1.394298 -0.656919 4 6 0 -1.203866 0.803979 0.323010 5 1 0 -2.256299 -1.057228 -0.082676 6 1 0 -1.183233 -1.116652 1.354824 7 1 0 -2.158912 1.231575 -0.060102 8 1 0 -1.070326 1.184296 1.360169 9 1 0 -0.265470 2.509649 -0.654841 10 1 0 -0.484439 -2.504399 -0.644473 11 6 0 1.562567 0.602709 0.102417 12 1 0 2.370321 0.979506 -0.556452 13 1 0 1.680985 1.059608 1.108178 14 6 0 1.548422 -0.701277 0.167354 15 1 0 2.352947 -1.154098 -0.447773 16 1 0 1.652906 -1.065749 1.210654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4025009 3.3857286 2.2854176 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 222.0639968350 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) = -231.321695597 A.U. after 17 cycles Convg = 0.3276D-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 -0.014711831 -0.027856309 -0.001610040 2 6 0.035421144 0.011611818 0.013973408 3 6 0.034700325 0.013720860 0.021015131 4 6 -0.028772426 0.011627139 -0.005192836 5 1 -0.009812511 0.006282301 0.010295763 6 1 0.003429233 0.002958746 -0.015257244 7 1 -0.003273468 -0.011121165 0.010089109 8 1 0.004124430 0.000107764 -0.015267145 9 1 -0.004292779 -0.016629053 0.005398710 10 1 -0.013542389 0.010395392 0.007441078 11 6 0.002780157 0.099772721 0.033703240 12 1 -0.028148475 0.000108074 -0.023167791 13 1 -0.013199714 0.006510585 -0.032965437 14 6 0.061640949 -0.072024544 0.046486554 15 1 -0.020837510 -0.019982689 -0.022863529 16 1 -0.005505136 -0.015481640 -0.032078973 ------------------------------------------------------------------- Cartesian Forces: Max 0.099772721 RMS 0.026844520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105084380 RMS 0.016265377 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.10021 -0.01494 -0.00138 0.00107 0.00251 Eigenvalues --- 0.00686 0.01756 0.02290 0.02651 0.03349 Eigenvalues --- 0.04074 0.04137 0.04394 0.04697 0.04730 Eigenvalues --- 0.05073 0.05551 0.06058 0.09402 0.10068 Eigenvalues --- 0.10118 0.10236 0.11086 0.11367 0.12134 Eigenvalues --- 0.14814 0.16810 0.22796 0.28757 0.28882 Eigenvalues --- 0.29085 0.29351 0.29367 0.29488 0.29886 Eigenvalues --- 0.29896 0.30305 0.30354 0.31334 0.33425 Eigenvalues --- 0.35579 0.856181000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 R14 1 0.62426 0.60216 -0.17062 -0.16219 -0.10129 D41 D39 D24 D19 D33 1 -0.10039 0.09787 0.09218 0.08808 -0.08784 RFO step: Lambda0=6.628647551D-03 Lambda=-6.82627577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.03402853 RMS(Int)= 0.00113850 Iteration 2 RMS(Cart)= 0.00135579 RMS(Int)= 0.00054759 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00054759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 0.01938 0.00000 0.01536 0.01566 2.77458 R2 2.88600 0.00522 0.00000 0.00769 0.00792 2.89392 R3 2.10997 -0.00805 0.00000 -0.00572 -0.00572 2.10424 R4 2.10245 -0.01476 0.00000 -0.01162 -0.01162 2.09083 R5 2.11050 -0.01406 0.00000 -0.00611 -0.00611 2.10439 R6 4.29954 -0.01510 0.00000 0.12709 0.12715 4.42669 R7 2.75735 0.01940 0.00000 0.01217 0.01205 2.76940 R8 2.10862 -0.01404 0.00000 -0.00788 -0.00788 2.10073 R9 4.08176 -0.01716 0.00000 -0.07035 -0.07058 4.01119 R10 2.10577 -0.00805 0.00000 -0.00936 -0.00936 2.09641 R11 2.10276 -0.01469 0.00000 -0.01090 -0.01090 2.09186 R12 2.09457 -0.02010 0.00000 -0.01826 -0.01826 2.07631 R13 2.09950 -0.01654 0.00000 -0.01347 -0.01347 2.08603 R14 2.46738 0.10508 0.00000 0.01759 0.01736 2.48474 R15 2.09639 -0.02006 0.00000 -0.01629 -0.01629 2.08010 R16 2.09771 -0.01670 0.00000 -0.01568 -0.01568 2.08203 A1 2.02014 -0.00697 0.00000 -0.00277 -0.00294 2.01720 A2 1.68560 0.01165 0.00000 -0.00253 -0.00245 1.68316 A3 2.02022 -0.00005 0.00000 0.01130 0.01128 2.03150 A4 1.91700 -0.00791 0.00000 -0.00659 -0.00666 1.91034 A5 1.92659 0.00673 0.00000 0.00164 0.00173 1.92832 A6 1.87194 -0.00400 0.00000 -0.00322 -0.00323 1.86871 A7 1.99505 -0.01321 0.00000 -0.02648 -0.02702 1.96803 A8 1.66983 0.02627 0.00000 -0.01323 -0.01388 1.65595 A9 1.89500 -0.00917 0.00000 -0.02932 -0.03004 1.86496 A10 2.00570 -0.01364 0.00000 -0.01479 -0.01475 1.99095 A11 1.72173 0.02730 0.00000 0.03882 0.03838 1.76011 A12 1.91817 -0.00762 0.00000 0.00611 0.00633 1.92451 A13 2.01403 -0.00682 0.00000 -0.00714 -0.00783 2.00621 A14 1.92342 -0.00727 0.00000 0.00061 0.00072 1.92414 A15 1.92786 0.00617 0.00000 0.00266 0.00273 1.93059 A16 1.71718 0.01151 0.00000 0.02773 0.02787 1.74505 A17 1.99677 0.00011 0.00000 -0.01303 -0.01279 1.98398 A18 1.86728 -0.00398 0.00000 -0.00816 -0.00815 1.85913 A19 1.86945 -0.01405 0.00000 -0.03757 -0.03830 1.83115 A20 1.83315 -0.01605 0.00000 -0.08136 -0.08112 1.75202 A21 1.95428 -0.01336 0.00000 0.03503 0.03444 1.98873 A22 1.89721 -0.00038 0.00000 0.02153 0.01865 1.91586 A23 1.95731 0.02208 0.00000 0.03130 0.03156 1.98888 A24 1.94641 0.01838 0.00000 0.02207 0.02215 1.96857 A25 1.86787 -0.01363 0.00000 -0.04690 -0.04742 1.82045 A26 1.88012 -0.01356 0.00000 -0.03183 -0.03123 1.84889 A27 1.91294 -0.01456 0.00000 0.00185 0.00237 1.91531 A28 1.95219 0.02139 0.00000 0.02544 0.02414 1.97634 A29 1.95372 0.01792 0.00000 0.02741 0.02681 1.98053 A30 1.89532 0.00034 0.00000 0.02047 0.01946 1.91478 D1 3.10633 0.00286 0.00000 -0.03875 -0.03853 3.06780 D2 1.12822 0.00325 0.00000 0.00973 0.00974 1.13797 D3 -1.15621 -0.00201 0.00000 -0.04893 -0.04877 -1.20498 D4 -3.13431 -0.00162 0.00000 -0.00045 -0.00050 -3.13481 D5 0.81209 -0.00001 0.00000 -0.05040 -0.05023 0.76186 D6 -1.16601 0.00038 0.00000 -0.00192 -0.00196 -1.16797 D7 -0.02561 -0.00009 0.00000 -0.02775 -0.02762 -0.05324 D8 1.89929 0.00569 0.00000 0.00308 0.00307 1.90236 D9 -2.32431 0.00008 0.00000 -0.00495 -0.00485 -2.32916 D10 -1.91072 -0.00577 0.00000 -0.01904 -0.01894 -1.92966 D11 0.01418 0.00000 0.00000 0.01179 0.01175 0.02594 D12 2.07377 -0.00560 0.00000 0.00376 0.00383 2.07760 D13 2.31187 -0.00008 0.00000 -0.01204 -0.01196 2.29992 D14 -2.04641 0.00569 0.00000 0.01879 0.01874 -2.02767 D15 0.01318 0.00008 0.00000 0.01075 0.01082 0.02400 D16 -1.08409 0.00013 0.00000 -0.04874 -0.04789 -1.13198 D17 3.09718 -0.01028 0.00000 -0.03572 -0.03599 3.06119 D18 1.03804 0.00511 0.00000 -0.04298 -0.04266 0.99537 D19 3.13924 0.00587 0.00000 -0.00548 -0.00506 3.13418 D20 1.03733 -0.00454 0.00000 0.00754 0.00685 1.04417 D21 -1.02181 0.01084 0.00000 0.00028 0.00017 -1.02164 D22 3.12934 -0.00346 0.00000 -0.01301 -0.01299 3.11635 D23 1.08456 0.00091 0.00000 -0.02770 -0.02763 1.05693 D24 -0.88817 -0.00093 0.00000 -0.02909 -0.02898 -0.91714 D25 -1.11589 -0.00162 0.00000 0.01136 0.01127 -1.10462 D26 3.12252 0.00274 0.00000 -0.00332 -0.00337 3.11915 D27 1.14979 0.00090 0.00000 -0.00472 -0.00471 1.14508 D28 -3.13717 0.00856 0.00000 -0.01682 -0.01855 3.12746 D29 -1.12182 -0.00564 0.00000 -0.04719 -0.04647 -1.16829 D30 0.99342 -0.00097 0.00000 -0.05243 -0.05308 0.94034 D31 -1.03315 0.00406 0.00000 -0.01138 -0.01254 -1.04569 D32 0.98220 -0.01014 0.00000 -0.04175 -0.04045 0.94174 D33 3.09744 -0.00546 0.00000 -0.04699 -0.04707 3.05037 D34 0.05224 0.00069 0.00000 0.05722 0.05712 0.10936 D35 2.10755 -0.01221 0.00000 0.00397 0.00361 2.11116 D36 -2.04399 0.01681 0.00000 0.06901 0.06961 -1.97438 D37 -2.04997 0.01268 0.00000 0.05873 0.05857 -1.99141 D38 0.00533 -0.00023 0.00000 0.00548 0.00506 0.01039 D39 2.13698 0.02880 0.00000 0.07052 0.07106 2.20804 D40 2.10072 -0.01617 0.00000 -0.00793 -0.00850 2.09222 D41 -2.12716 -0.02907 0.00000 -0.06118 -0.06201 -2.18917 D42 0.00449 -0.00005 0.00000 0.00386 0.00399 0.00848 Item Value Threshold Converged? Maximum Force 0.105084 0.000450 NO RMS Force 0.016265 0.000300 NO Maximum Displacement 0.122773 0.001800 NO RMS Displacement 0.033914 0.001200 NO Predicted change in Energy=-1.600873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533530 1.013624 1.065857 2 6 0 0.894285 0.869016 0.755751 3 6 0 -0.041238 3.487121 0.906083 4 6 0 -1.057945 2.451725 1.110942 5 1 0 -0.912303 0.509346 0.148166 6 1 0 -0.909629 0.437003 1.932008 7 1 0 -1.712394 2.649256 0.237221 8 1 0 -1.679855 2.611699 2.012610 9 1 0 -0.441618 4.524125 0.916374 10 1 0 1.241775 -0.187653 0.808677 11 6 0 1.204508 3.163174 2.593900 12 1 0 2.009275 3.905051 2.498008 13 1 0 0.518907 3.458982 3.406917 14 6 0 1.631108 1.925107 2.712556 15 1 0 2.728648 1.841473 2.706156 16 1 0 1.223819 1.403030 3.593142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468242 0.000000 3 C 2.527067 2.784291 0.000000 4 C 1.531397 2.538175 1.465505 0.000000 5 H 1.113518 1.939661 3.193796 2.172783 0.000000 6 H 1.106417 2.196435 3.333144 2.180654 1.785310 7 H 2.179828 3.198891 1.985486 1.109374 2.286327 8 H 2.182715 3.353034 2.162367 1.106964 2.912932 9 H 3.514884 3.894901 1.111659 2.170842 4.114624 10 H 2.158915 1.113598 3.893530 3.513743 2.358418 11 C 3.158521 2.956044 2.122629 2.797145 4.183934 12 H 4.108195 3.673714 2.629353 3.666599 5.058477 13 H 3.545132 3.725254 2.562952 2.961845 4.622572 14 C 2.868462 2.342503 2.915472 3.173878 3.879357 15 H 3.744025 2.848621 3.690622 4.153962 4.644825 16 H 3.102754 2.905952 3.628236 3.530939 4.150850 6 7 8 9 10 6 H 0.000000 7 H 2.900138 0.000000 8 H 2.308472 1.776085 0.000000 9 H 4.237347 2.364582 2.528307 0.000000 10 H 2.506114 4.135424 4.221581 5.004624 0.000000 11 C 3.512789 3.785018 2.993589 2.715881 3.796901 12 H 4.568119 4.531997 3.939296 2.981895 4.493676 13 H 3.653550 3.959966 2.737980 2.874011 4.535564 14 C 3.046154 4.222639 3.453087 3.778539 2.870556 15 H 3.976041 5.144998 4.528703 4.522226 3.150964 16 H 2.871268 4.629972 3.519984 4.436215 3.206843 11 12 13 14 15 11 C 0.000000 12 H 1.098738 0.000000 13 H 1.103878 1.801746 0.000000 14 C 1.314868 2.027121 2.017895 0.000000 15 H 2.020520 2.195263 2.826722 1.100741 0.000000 16 H 2.024097 2.841895 2.181404 1.101763 1.800968 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 -1.302062 -0.695816 0.313026 2 6 0 -0.495870 -1.382099 -0.704227 3 6 0 -0.241467 1.389837 -0.641573 4 6 0 -1.192651 0.831633 0.323498 5 1 0 -2.295238 -0.993715 -0.092904 6 1 0 -1.238907 -1.095600 1.342756 7 1 0 -2.133554 1.286459 -0.048718 8 1 0 -1.049343 1.205040 1.355680 9 1 0 -0.192191 2.500401 -0.639230 10 1 0 -0.551835 -2.491254 -0.622108 11 6 0 1.581263 0.571484 0.075019 12 1 0 2.349122 0.940591 -0.618796 13 1 0 1.668458 1.096496 1.042131 14 6 0 1.564089 -0.736788 0.205424 15 1 0 2.332832 -1.243464 -0.397853 16 1 0 1.630849 -1.074460 1.252039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994397 3.3386875 2.2640291 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 221.4706820962 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) = -231.337532426 A.U. after 16 cycles Convg = 0.8951D-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 -0.011394627 -0.022517517 -0.001445533 2 6 0.028605593 0.009917542 0.010013092 3 6 0.028243041 0.010783321 0.020145616 4 6 -0.022418463 0.009377392 -0.006770770 5 1 -0.008671404 0.004939813 0.008604483 6 1 0.003134305 0.002183949 -0.011985162 7 1 -0.002782912 -0.009188052 0.008123425 8 1 0.002988300 0.000318497 -0.011941506 9 1 -0.004119280 -0.013259289 0.004411496 10 1 -0.010899162 0.008300102 0.007428887 11 6 0.005521525 0.081229330 0.024838551 12 1 -0.022128439 -0.001515917 -0.020511901 13 1 -0.011859438 0.003884892 -0.028291977 14 6 0.048726194 -0.053690192 0.045005896 15 1 -0.016904968 -0.016691006 -0.020353222 16 1 -0.006040264 -0.014072863 -0.027271374 ------------------------------------------------------------------- Cartesian Forces: Max 0.081229330 RMS 0.021919647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082154182 RMS 0.013087309 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.09845 -0.00988 -0.00177 0.00116 0.00281 Eigenvalues --- 0.00699 0.01761 0.02288 0.02629 0.03352 Eigenvalues --- 0.04069 0.04130 0.04391 0.04705 0.04722 Eigenvalues --- 0.05070 0.05538 0.06103 0.09405 0.10063 Eigenvalues --- 0.10091 0.10212 0.11070 0.11348 0.12115 Eigenvalues --- 0.14772 0.16706 0.22776 0.28756 0.28876 Eigenvalues --- 0.29084 0.29349 0.29360 0.29487 0.29886 Eigenvalues --- 0.29895 0.30299 0.30417 0.31313 0.33420 Eigenvalues --- 0.35568 0.855551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.64240 0.58727 -0.17634 -0.15624 -0.09898 R14 D24 D39 A1 D19 1 -0.09776 0.09724 0.09445 0.08693 0.08612 RFO step: Lambda0=4.612768082D-03 Lambda=-5.32642693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03086142 RMS(Int)= 0.00102680 Iteration 2 RMS(Cart)= 0.00121965 RMS(Int)= 0.00051239 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00051239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77458 0.01539 0.00000 0.01594 0.01629 2.79087 R2 2.89392 0.00409 0.00000 0.00754 0.00777 2.90169 R3 2.10424 -0.00638 0.00000 -0.00555 -0.00555 2.09869 R4 2.09083 -0.01159 0.00000 -0.00981 -0.00981 2.08101 R5 2.10439 -0.01092 0.00000 -0.00479 -0.00479 2.09960 R6 4.42669 -0.01233 0.00000 0.09670 0.09675 4.52344 R7 2.76940 0.01554 0.00000 0.00885 0.00869 2.77810 R8 2.10073 -0.01084 0.00000 -0.00635 -0.00635 2.09438 R9 4.01119 -0.01493 0.00000 -0.03487 -0.03511 3.97608 R10 2.09641 -0.00639 0.00000 -0.00778 -0.00778 2.08864 R11 2.09186 -0.01136 0.00000 -0.00818 -0.00818 2.08367 R12 2.07631 -0.01544 0.00000 -0.01443 -0.01443 2.06188 R13 2.08603 -0.01243 0.00000 -0.00936 -0.00936 2.07667 R14 2.48474 0.08215 0.00000 0.01523 0.01501 2.49975 R15 2.08010 -0.01547 0.00000 -0.01221 -0.01221 2.06789 R16 2.08203 -0.01290 0.00000 -0.01234 -0.01234 2.06969 A1 2.01720 -0.00588 0.00000 -0.00425 -0.00432 2.01288 A2 1.68316 0.01006 0.00000 0.00093 0.00099 1.68414 A3 2.03150 -0.00048 0.00000 0.00955 0.00951 2.04101 A4 1.91034 -0.00650 0.00000 -0.00620 -0.00623 1.90411 A5 1.92832 0.00576 0.00000 0.00073 0.00077 1.92909 A6 1.86871 -0.00341 0.00000 -0.00210 -0.00212 1.86659 A7 1.96803 -0.01072 0.00000 -0.02549 -0.02650 1.94153 A8 1.65595 0.02110 0.00000 -0.01417 -0.01501 1.64094 A9 1.86496 -0.00798 0.00000 -0.04651 -0.04724 1.81772 A10 1.99095 -0.01146 0.00000 -0.01092 -0.01125 1.97970 A11 1.76011 0.02272 0.00000 0.03548 0.03476 1.79487 A12 1.92451 -0.00552 0.00000 0.02039 0.02055 1.94505 A13 2.00621 -0.00559 0.00000 -0.00423 -0.00495 2.00125 A14 1.92414 -0.00540 0.00000 0.00264 0.00277 1.92691 A15 1.93059 0.00462 0.00000 0.00118 0.00121 1.93180 A16 1.74505 0.00957 0.00000 0.02559 0.02572 1.77077 A17 1.98398 0.00005 0.00000 -0.01517 -0.01490 1.96908 A18 1.85913 -0.00329 0.00000 -0.00763 -0.00761 1.85152 A19 1.83115 -0.01158 0.00000 -0.02791 -0.02822 1.80293 A20 1.75202 -0.01435 0.00000 -0.08314 -0.08255 1.66947 A21 1.98873 -0.01059 0.00000 0.02511 0.02424 2.01297 A22 1.91586 -0.00111 0.00000 0.01879 0.01625 1.93210 A23 1.98888 0.01747 0.00000 0.02924 0.02927 2.01815 A24 1.96857 0.01458 0.00000 0.02248 0.02213 1.99069 A25 1.82045 -0.01066 0.00000 -0.03850 -0.03917 1.78128 A26 1.84889 -0.01134 0.00000 -0.03314 -0.03246 1.81642 A27 1.91531 -0.01241 0.00000 0.00119 0.00159 1.91690 A28 1.97634 0.01660 0.00000 0.02063 0.01953 1.99586 A29 1.98053 0.01408 0.00000 0.02335 0.02293 2.00347 A30 1.91478 0.00017 0.00000 0.01868 0.01779 1.93257 D1 3.06780 0.00135 0.00000 -0.04521 -0.04505 3.02275 D2 1.13797 0.00276 0.00000 0.01968 0.01956 1.15753 D3 -1.20498 -0.00240 0.00000 -0.05337 -0.05320 -1.25818 D4 -3.13481 -0.00099 0.00000 0.01152 0.01141 -3.12340 D5 0.76186 -0.00064 0.00000 -0.05211 -0.05192 0.70994 D6 -1.16797 0.00077 0.00000 0.01278 0.01269 -1.15528 D7 -0.05324 0.00000 0.00000 -0.03253 -0.03239 -0.08563 D8 1.90236 0.00516 0.00000 -0.00132 -0.00129 1.90107 D9 -2.32916 0.00060 0.00000 -0.00837 -0.00822 -2.33738 D10 -1.92966 -0.00527 0.00000 -0.02765 -0.02758 -1.95725 D11 0.02594 -0.00011 0.00000 0.00356 0.00352 0.02945 D12 2.07760 -0.00467 0.00000 -0.00349 -0.00341 2.07419 D13 2.29992 -0.00059 0.00000 -0.02176 -0.02170 2.27822 D14 -2.02767 0.00457 0.00000 0.00945 0.00941 -2.01826 D15 0.02400 0.00001 0.00000 0.00241 0.00248 0.02648 D16 -1.13198 -0.00029 0.00000 -0.05600 -0.05515 -1.18714 D17 3.06119 -0.00890 0.00000 -0.04602 -0.04608 3.01511 D18 0.99537 0.00370 0.00000 -0.05010 -0.04977 0.94560 D19 3.13418 0.00516 0.00000 -0.01220 -0.01202 3.12216 D20 1.04417 -0.00345 0.00000 -0.00222 -0.00294 1.04123 D21 -1.02164 0.00915 0.00000 -0.00630 -0.00664 -1.02828 D22 3.11635 -0.00234 0.00000 -0.01716 -0.01706 3.09929 D23 1.05693 0.00066 0.00000 -0.03430 -0.03423 1.02270 D24 -0.91714 -0.00084 0.00000 -0.03386 -0.03373 -0.95087 D25 -1.10462 -0.00027 0.00000 0.02366 0.02368 -1.08094 D26 3.11915 0.00272 0.00000 0.00653 0.00651 3.12566 D27 1.14508 0.00122 0.00000 0.00697 0.00702 1.15209 D28 3.12746 0.00561 0.00000 -0.03358 -0.03514 3.09232 D29 -1.16829 -0.00463 0.00000 -0.05309 -0.05287 -1.22116 D30 0.94034 -0.00127 0.00000 -0.06631 -0.06696 0.87337 D31 -1.04569 0.00230 0.00000 -0.01780 -0.01855 -1.06425 D32 0.94174 -0.00793 0.00000 -0.03730 -0.03629 0.90546 D33 3.05037 -0.00457 0.00000 -0.05053 -0.05038 2.99999 D34 0.10936 0.00112 0.00000 0.06641 0.06618 0.17554 D35 2.11116 -0.01072 0.00000 0.01418 0.01382 2.12497 D36 -1.97438 0.01548 0.00000 0.07714 0.07758 -1.89680 D37 -1.99141 0.01131 0.00000 0.06171 0.06160 -1.92981 D38 0.01039 -0.00052 0.00000 0.00947 0.00923 0.01962 D39 2.20804 0.02568 0.00000 0.07244 0.07299 2.28103 D40 2.09222 -0.01433 0.00000 -0.00810 -0.00881 2.08341 D41 -2.18917 -0.02617 0.00000 -0.06034 -0.06117 -2.25034 D42 0.00848 0.00003 0.00000 0.00263 0.00259 0.01107 Item Value Threshold Converged? Maximum Force 0.082154 0.000450 NO RMS Force 0.013087 0.000300 NO Maximum Displacement 0.111140 0.001800 NO RMS Displacement 0.030821 0.001200 NO Predicted change in Energy=-1.282206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529228 1.009426 1.054266 2 6 0 0.904667 0.882393 0.724220 3 6 0 -0.042470 3.490137 0.944424 4 6 0 -1.064698 2.447304 1.114010 5 1 0 -0.913567 0.516409 0.136332 6 1 0 -0.897712 0.424194 1.911248 7 1 0 -1.727739 2.647668 0.252715 8 1 0 -1.681770 2.595952 2.015634 9 1 0 -0.456746 4.518090 0.948382 10 1 0 1.247637 -0.170223 0.818192 11 6 0 1.231322 3.167837 2.587777 12 1 0 2.022082 3.905131 2.440821 13 1 0 0.516180 3.511507 3.348104 14 6 0 1.636463 1.919569 2.753643 15 1 0 2.723244 1.792358 2.740622 16 1 0 1.196146 1.404329 3.613979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476863 0.000000 3 C 2.530400 2.783143 0.000000 4 C 1.535510 2.545444 1.470105 0.000000 5 H 1.110579 1.945644 3.202324 2.169574 0.000000 6 H 1.101224 2.206253 3.326589 2.180928 1.777381 7 H 2.182373 3.204384 2.007074 1.105259 2.284445 8 H 2.183951 3.360608 2.152757 1.102633 2.906270 9 H 3.511010 3.888700 1.108300 2.164531 4.108718 10 H 2.145822 1.111062 3.883111 3.505118 2.367952 11 C 3.179611 2.966951 2.104051 2.821854 4.200023 12 H 4.100832 3.651340 2.583370 3.662499 5.041046 13 H 3.551757 3.734692 2.467838 2.936474 4.618470 14 C 2.899390 2.393703 2.925539 3.203619 3.914311 15 H 3.746379 2.863762 3.709172 4.174126 4.651534 16 H 3.112072 2.950946 3.607116 3.528322 4.163330 6 7 8 9 10 6 H 0.000000 7 H 2.895430 0.000000 8 H 2.311314 1.764276 0.000000 9 H 4.228658 2.365979 2.516809 0.000000 10 H 2.480045 4.136803 4.203215 4.990206 0.000000 11 C 3.538086 3.805145 3.023326 2.713000 3.778140 12 H 4.574119 4.519976 3.951361 2.957648 4.454347 13 H 3.687160 3.919544 2.728498 2.778212 4.526657 14 C 3.060689 4.254718 3.465952 3.793785 2.874785 15 H 3.958669 5.170347 4.536024 4.555664 3.118474 16 H 2.871271 4.625267 3.501010 4.419612 3.209095 11 12 13 14 15 11 C 0.000000 12 H 1.091101 0.000000 13 H 1.098924 1.801622 0.000000 14 C 1.322809 2.046709 2.035359 0.000000 15 H 2.034978 2.246179 2.862802 1.094278 0.000000 16 H 2.040659 2.883138 2.230076 1.095230 1.801485 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 -1.313192 -0.696813 0.307779 2 6 0 -0.509901 -1.377342 -0.727947 3 6 0 -0.222933 1.388928 -0.621707 4 6 0 -1.201874 0.834564 0.324635 5 1 0 -2.307325 -0.984450 -0.095148 6 1 0 -1.252684 -1.099694 1.330872 7 1 0 -2.140417 1.293135 -0.036538 8 1 0 -1.058008 1.203293 1.353780 9 1 0 -0.189682 2.496728 -0.622924 10 1 0 -0.543842 -2.480855 -0.603182 11 6 0 1.593553 0.565594 0.048764 12 1 0 2.318849 0.930936 -0.679914 13 1 0 1.643684 1.154160 0.975431 14 6 0 1.585057 -0.743152 0.240954 15 1 0 2.327228 -1.290579 -0.348071 16 1 0 1.617933 -1.053351 1.290823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921704 3.2966635 2.2457084 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 220.9160060742 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) = -231.350178794 A.U. after 16 cycles Convg = 0.6256D-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 -0.008673465 -0.017582047 -0.001951759 2 6 0.022408646 0.007823209 0.008469541 3 6 0.022608676 0.008751679 0.017435828 4 6 -0.017255253 0.007223578 -0.007141585 5 1 -0.007677285 0.003762978 0.007143732 6 1 0.002996551 0.001493190 -0.009243677 7 1 -0.002166156 -0.007499028 0.006396429 8 1 0.002081569 0.000330073 -0.009217762 9 1 -0.003726179 -0.010422363 0.004103620 10 1 -0.008429647 0.006707404 0.006634565 11 6 0.007393222 0.065073760 0.019248494 12 1 -0.017208805 -0.002475092 -0.017895709 13 1 -0.010309087 0.002261728 -0.023919636 14 6 0.038074572 -0.039190330 0.041246619 15 1 -0.013795255 -0.013782411 -0.018025159 16 1 -0.006322105 -0.012476327 -0.023283542 ------------------------------------------------------------------- Cartesian Forces: Max 0.065073760 RMS 0.017749981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063395645 RMS 0.010432231 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.09724 -0.00499 -0.00164 0.00119 0.00342 Eigenvalues --- 0.00730 0.01760 0.02285 0.02611 0.03342 Eigenvalues --- 0.04060 0.04119 0.04385 0.04636 0.04712 Eigenvalues --- 0.05066 0.05516 0.06170 0.09391 0.10006 Eigenvalues --- 0.10070 0.10177 0.11046 0.11319 0.12095 Eigenvalues --- 0.14708 0.16606 0.22741 0.28755 0.28867 Eigenvalues --- 0.29083 0.29346 0.29357 0.29485 0.29887 Eigenvalues --- 0.29892 0.30287 0.30450 0.31289 0.33414 Eigenvalues --- 0.35552 0.855161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D24 1 0.65208 0.57719 -0.18030 -0.15040 0.10097 D41 R14 D39 A1 D19 1 -0.09866 -0.09571 0.09306 0.08989 0.08320 RFO step: Lambda0=3.028150355D-03 Lambda=-4.14547249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03629872 RMS(Int)= 0.00098101 Iteration 2 RMS(Cart)= 0.00097257 RMS(Int)= 0.00050420 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00050420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79087 0.01190 0.00000 0.00477 0.00475 2.79561 R2 2.90169 0.00314 0.00000 0.00658 0.00669 2.90838 R3 2.09869 -0.00492 0.00000 -0.00534 -0.00534 2.09335 R4 2.08101 -0.00899 0.00000 -0.00693 -0.00693 2.07408 R5 2.09960 -0.00840 0.00000 -0.00479 -0.00479 2.09482 R6 4.52344 -0.01036 0.00000 0.04925 0.04907 4.57252 R7 2.77810 0.01251 0.00000 0.01763 0.01775 2.79585 R8 2.09438 -0.00826 0.00000 -0.00364 -0.00364 2.09074 R9 3.97608 -0.01237 0.00000 -0.03798 -0.03786 3.93822 R10 2.08864 -0.00504 0.00000 -0.00710 -0.00710 2.08153 R11 2.08367 -0.00866 0.00000 -0.00757 -0.00757 2.07611 R12 2.06188 -0.01173 0.00000 -0.01061 -0.01061 2.05127 R13 2.07667 -0.00913 0.00000 -0.00848 -0.00848 2.06819 R14 2.49975 0.06340 0.00000 0.00951 0.00943 2.50917 R15 2.06789 -0.01188 0.00000 -0.01467 -0.01467 2.05322 R16 2.06969 -0.00988 0.00000 -0.01208 -0.01208 2.05761 A1 2.01288 -0.00476 0.00000 0.00296 0.00265 2.01553 A2 1.68414 0.00871 0.00000 0.02185 0.02184 1.70598 A3 2.04101 -0.00104 0.00000 -0.01975 -0.01958 2.02143 A4 1.90411 -0.00527 0.00000 0.00205 0.00206 1.90617 A5 1.92909 0.00491 0.00000 0.00443 0.00438 1.93347 A6 1.86659 -0.00287 0.00000 -0.00922 -0.00914 1.85745 A7 1.94153 -0.00822 0.00000 -0.00583 -0.00622 1.93530 A8 1.64094 0.01665 0.00000 0.01147 0.01095 1.65189 A9 1.81772 -0.00674 0.00000 0.04270 0.04294 1.86066 A10 1.97970 -0.00945 0.00000 -0.01902 -0.01936 1.96034 A11 1.79487 0.01845 0.00000 0.02208 0.02179 1.81666 A12 1.94505 -0.00414 0.00000 -0.06692 -0.06712 1.87793 A13 2.00125 -0.00448 0.00000 -0.00623 -0.00628 1.99497 A14 1.92691 -0.00392 0.00000 -0.00291 -0.00291 1.92400 A15 1.93180 0.00325 0.00000 -0.00487 -0.00482 1.92698 A16 1.77077 0.00776 0.00000 0.00534 0.00539 1.77616 A17 1.96908 0.00011 0.00000 0.01103 0.01099 1.98007 A18 1.85152 -0.00262 0.00000 -0.00154 -0.00160 1.84992 A19 1.80293 -0.00928 0.00000 -0.00465 -0.00438 1.79854 A20 1.66947 -0.01228 0.00000 -0.02767 -0.02753 1.64194 A21 2.01297 -0.00842 0.00000 -0.01410 -0.01449 1.99847 A22 1.93210 -0.00149 0.00000 0.01670 0.01629 1.94839 A23 2.01815 0.01349 0.00000 0.01165 0.01156 2.02971 A24 1.99069 0.01123 0.00000 0.01001 0.00954 2.00024 A25 1.78128 -0.00801 0.00000 0.00556 0.00551 1.78679 A26 1.81642 -0.00952 0.00000 -0.05358 -0.05341 1.76301 A27 1.91690 -0.01081 0.00000 -0.06016 -0.05990 1.85700 A28 1.99586 0.01273 0.00000 0.03149 0.03065 2.02652 A29 2.00347 0.01100 0.00000 0.02776 0.02668 2.03014 A30 1.93257 0.00015 0.00000 0.03030 0.02669 1.95926 D1 3.02275 0.00033 0.00000 -0.00266 -0.00283 3.01992 D2 1.15753 0.00212 0.00000 -0.05298 -0.05313 1.10440 D3 -1.25818 -0.00241 0.00000 0.01327 0.01327 -1.24491 D4 -3.12340 -0.00062 0.00000 -0.03705 -0.03703 3.12275 D5 0.70994 -0.00090 0.00000 0.00891 0.00877 0.71872 D6 -1.15528 0.00089 0.00000 -0.04141 -0.04153 -1.19681 D7 -0.08563 0.00031 0.00000 0.04935 0.04929 -0.03634 D8 1.90107 0.00472 0.00000 0.05034 0.05033 1.95140 D9 -2.33738 0.00107 0.00000 0.04367 0.04366 -2.29371 D10 -1.95725 -0.00470 0.00000 0.01999 0.01993 -1.93731 D11 0.02945 -0.00028 0.00000 0.02097 0.02097 0.05042 D12 2.07419 -0.00393 0.00000 0.01430 0.01431 2.08850 D13 2.27822 -0.00091 0.00000 0.02739 0.02727 2.30549 D14 -2.01826 0.00350 0.00000 0.02837 0.02830 -1.98996 D15 0.02648 -0.00014 0.00000 0.02170 0.02164 0.04812 D16 -1.18714 -0.00046 0.00000 -0.01444 -0.01412 -1.20126 D17 3.01511 -0.00755 0.00000 -0.03073 -0.02959 2.98552 D18 0.94560 0.00270 0.00000 -0.00779 -0.00832 0.93728 D19 3.12216 0.00433 0.00000 -0.01966 -0.01980 3.10237 D20 1.04123 -0.00276 0.00000 -0.03595 -0.03526 1.00596 D21 -1.02828 0.00748 0.00000 -0.01301 -0.01400 -1.04228 D22 3.09929 -0.00127 0.00000 0.03710 0.03710 3.13639 D23 1.02270 0.00068 0.00000 0.04023 0.04023 1.06293 D24 -0.95087 -0.00056 0.00000 0.03470 0.03464 -0.91623 D25 -1.08094 0.00057 0.00000 -0.03952 -0.03951 -1.12045 D26 3.12566 0.00252 0.00000 -0.03639 -0.03638 3.08928 D27 1.15209 0.00128 0.00000 -0.04192 -0.04198 1.11012 D28 3.09232 0.00318 0.00000 -0.02204 -0.02219 3.07013 D29 -1.22116 -0.00397 0.00000 -0.01375 -0.01402 -1.23518 D30 0.87337 -0.00148 0.00000 -0.02419 -0.02427 0.84910 D31 -1.06425 0.00095 0.00000 -0.06562 -0.06552 -1.12977 D32 0.90546 -0.00620 0.00000 -0.05733 -0.05735 0.84811 D33 2.99999 -0.00372 0.00000 -0.06777 -0.06760 2.93239 D34 0.17554 0.00114 0.00000 0.03026 0.03027 0.20581 D35 2.12497 -0.00939 0.00000 -0.01643 -0.01699 2.10799 D36 -1.89680 0.01389 0.00000 0.08558 0.08622 -1.81058 D37 -1.92981 0.00981 0.00000 0.03881 0.03893 -1.89088 D38 0.01962 -0.00071 0.00000 -0.00788 -0.00832 0.01130 D39 2.28103 0.02256 0.00000 0.09413 0.09489 2.37592 D40 2.08341 -0.01254 0.00000 -0.00752 -0.00771 2.07570 D41 -2.25034 -0.02306 0.00000 -0.05420 -0.05497 -2.30531 D42 0.01107 0.00021 0.00000 0.04780 0.04824 0.05931 Item Value Threshold Converged? Maximum Force 0.063396 0.000450 NO RMS Force 0.010432 0.000300 NO Maximum Displacement 0.139430 0.001800 NO RMS Displacement 0.036390 0.001200 NO Predicted change in Energy=-1.032437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529366 0.994704 1.033409 2 6 0 0.914576 0.865452 0.738665 3 6 0 -0.023712 3.478639 0.954053 4 6 0 -1.059525 2.436512 1.127211 5 1 0 -0.913542 0.524545 0.106871 6 1 0 -0.903206 0.387318 1.867647 7 1 0 -1.735589 2.649489 0.284074 8 1 0 -1.661102 2.565014 2.037474 9 1 0 -0.440867 4.501087 1.022165 10 1 0 1.239625 -0.191860 0.811268 11 6 0 1.246795 3.206687 2.583461 12 1 0 2.037874 3.927055 2.400324 13 1 0 0.520671 3.581204 3.311659 14 6 0 1.629190 1.950423 2.779983 15 1 0 2.699504 1.766006 2.749340 16 1 0 1.142484 1.419806 3.596765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479374 0.000000 3 C 2.536122 2.784874 0.000000 4 C 1.539051 2.552699 1.479500 0.000000 5 H 1.107752 1.964026 3.199405 2.172102 0.000000 6 H 1.097556 2.192611 3.341322 2.184463 1.766146 7 H 2.180548 3.226889 2.016651 1.101500 2.285290 8 H 2.180561 3.348064 2.165539 1.098629 2.906818 9 H 3.507518 3.890430 1.106371 2.157833 4.107807 10 H 2.141637 1.108529 3.884452 3.506316 2.376034 11 C 3.232689 2.999171 2.084015 2.834245 4.241986 12 H 4.130116 3.660099 2.557913 3.665571 5.054489 13 H 3.603190 3.761751 2.421813 2.929018 4.655191 14 C 2.936542 2.419672 2.898543 3.193293 3.955268 15 H 3.736967 2.835451 3.684030 4.148635 4.645210 16 H 3.089756 2.920272 3.547216 3.461392 4.148265 6 7 8 9 10 6 H 0.000000 7 H 2.884091 0.000000 8 H 2.312057 1.757013 0.000000 9 H 4.225127 2.376868 2.503639 0.000000 10 H 2.458273 4.147661 4.185469 4.989217 0.000000 11 C 3.617145 3.806871 3.027493 2.638432 3.832863 12 H 4.632865 4.511066 3.958439 2.893613 4.486397 13 H 3.783320 3.889096 2.723292 2.648116 4.583106 14 C 3.112665 4.247351 3.428566 3.725715 2.935468 15 H 3.956979 5.150546 4.489994 4.508407 3.117789 16 H 2.870667 4.557340 3.406316 4.316233 3.219611 11 12 13 14 15 11 C 0.000000 12 H 1.085484 0.000000 13 H 1.094437 1.803344 0.000000 14 C 1.327798 2.053835 2.042289 0.000000 15 H 2.052666 2.286853 2.891100 1.086517 0.000000 16 H 2.056845 2.918817 2.267065 1.088839 1.806182 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 -1.383273 -0.616602 0.290383 2 6 0 -0.595891 -1.362020 -0.716061 3 6 0 -0.117617 1.380063 -0.627964 4 6 0 -1.143127 0.903183 0.325890 5 1 0 -2.388992 -0.817108 -0.128474 6 1 0 -1.380618 -1.035050 1.305037 7 1 0 -2.040312 1.438935 -0.022437 8 1 0 -0.970970 1.239825 1.357403 9 1 0 0.024713 2.476133 -0.578666 10 1 0 -0.732095 -2.455327 -0.593735 11 6 0 1.644817 0.485504 0.032876 12 1 0 2.368425 0.784871 -0.718819 13 1 0 1.715450 1.106907 0.931019 14 6 0 1.546307 -0.817506 0.268472 15 1 0 2.208212 -1.458865 -0.306906 16 1 0 1.488892 -1.116059 1.314006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066212 3.2639585 2.2304661 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 220.6099280706 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) = -231.360391450 A.U. after 17 cycles Convg = 0.2924D-08 -V/T = 2.0015 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 -0.006531006 -0.014029026 -0.002064206 2 6 0.018906964 0.008272197 0.005636532 3 6 0.018273705 0.007020670 0.012484169 4 6 -0.011548595 0.005364252 -0.004330409 5 1 -0.005990971 0.002990992 0.005490057 6 1 0.001399803 0.001127498 -0.006708824 7 1 -0.001957007 -0.006013157 0.004426094 8 1 0.001035985 0.000595373 -0.006957056 9 1 -0.004060010 -0.008469459 0.004167884 10 1 -0.007646607 0.004457386 0.006459823 11 6 0.008962742 0.049988721 0.016576153 12 1 -0.013584328 -0.001948150 -0.015743994 13 1 -0.009777903 0.001540964 -0.020421756 14 6 0.028997688 -0.028544227 0.036746979 15 1 -0.010492519 -0.011527522 -0.016303888 16 1 -0.005987939 -0.010826512 -0.019457558 ------------------------------------------------------------------- Cartesian Forces: Max 0.049988721 RMS 0.014238514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048746752 RMS 0.008304544 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.09750 -0.00388 0.00059 0.00311 0.00348 Eigenvalues --- 0.00693 0.01762 0.02275 0.02660 0.03335 Eigenvalues --- 0.04049 0.04122 0.04378 0.04453 0.04707 Eigenvalues --- 0.05081 0.05504 0.06102 0.09314 0.09891 Eigenvalues --- 0.10060 0.10140 0.11037 0.11316 0.12125 Eigenvalues --- 0.14641 0.16507 0.22759 0.28754 0.28862 Eigenvalues --- 0.29083 0.29352 0.29370 0.29484 0.29891 Eigenvalues --- 0.29892 0.30289 0.30562 0.31247 0.33410 Eigenvalues --- 0.35546 0.853261000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.64945 0.57664 -0.18206 -0.15140 -0.10402 D24 D39 R14 A1 D19 1 0.10201 0.09665 -0.09386 0.08955 0.08662 RFO step: Lambda0=1.509785768D-03 Lambda=-3.36752737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02869049 RMS(Int)= 0.00092633 Iteration 2 RMS(Cart)= 0.00088508 RMS(Int)= 0.00053667 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00053667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79561 0.00954 0.00000 0.01762 0.01788 2.81349 R2 2.90838 0.00170 0.00000 0.00437 0.00448 2.91287 R3 2.09335 -0.00378 0.00000 -0.00565 -0.00565 2.08769 R4 2.07408 -0.00620 0.00000 -0.00605 -0.00605 2.06803 R5 2.09482 -0.00607 0.00000 -0.00229 -0.00229 2.09253 R6 4.57252 -0.00896 0.00000 0.00757 0.00772 4.58024 R7 2.79585 0.00917 0.00000 0.00301 0.00283 2.79868 R8 2.09074 -0.00604 0.00000 -0.00360 -0.00360 2.08714 R9 3.93822 -0.00975 0.00000 0.01509 0.01483 3.95305 R10 2.08153 -0.00335 0.00000 -0.00375 -0.00375 2.07778 R11 2.07611 -0.00626 0.00000 -0.00414 -0.00414 2.07197 R12 2.05127 -0.00854 0.00000 -0.01057 -0.01057 2.04069 R13 2.06819 -0.00657 0.00000 -0.00583 -0.00583 2.06236 R14 2.50917 0.04875 0.00000 0.01095 0.01084 2.52001 R15 2.05322 -0.00792 0.00000 -0.00630 -0.00630 2.04692 R16 2.05761 -0.00664 0.00000 -0.00705 -0.00705 2.05056 A1 2.01553 -0.00417 0.00000 -0.00788 -0.00781 2.00771 A2 1.70598 0.00686 0.00000 0.00623 0.00628 1.71226 A3 2.02143 0.00001 0.00000 0.01084 0.01071 2.03214 A4 1.90617 -0.00387 0.00000 -0.00464 -0.00463 1.90154 A5 1.93347 0.00333 0.00000 -0.00335 -0.00335 1.93012 A6 1.85745 -0.00224 0.00000 -0.00054 -0.00059 1.85686 A7 1.93530 -0.00757 0.00000 -0.02850 -0.03001 1.90529 A8 1.65189 0.01289 0.00000 -0.00580 -0.00665 1.64524 A9 1.86066 -0.00525 0.00000 -0.07325 -0.07402 1.78665 A10 1.96034 -0.00761 0.00000 -0.01121 -0.01219 1.94815 A11 1.81666 0.01456 0.00000 0.02557 0.02472 1.84138 A12 1.87793 -0.00315 0.00000 0.04573 0.04597 1.92389 A13 1.99497 -0.00309 0.00000 0.00223 0.00168 1.99666 A14 1.92400 -0.00325 0.00000 0.00428 0.00442 1.92842 A15 1.92698 0.00249 0.00000 -0.00006 -0.00010 1.92687 A16 1.77616 0.00596 0.00000 0.01872 0.01871 1.79488 A17 1.98007 -0.00004 0.00000 -0.01635 -0.01608 1.96399 A18 1.84992 -0.00206 0.00000 -0.00758 -0.00756 1.84236 A19 1.79854 -0.00784 0.00000 -0.02770 -0.02744 1.77110 A20 1.64194 -0.01064 0.00000 -0.08207 -0.08140 1.56054 A21 1.99847 -0.00678 0.00000 0.00914 0.00859 2.00706 A22 1.94839 -0.00130 0.00000 0.01841 0.01556 1.96395 A23 2.02971 0.01101 0.00000 0.02947 0.02893 2.05864 A24 2.00024 0.00892 0.00000 0.02572 0.02454 2.02477 A25 1.78679 -0.00611 0.00000 -0.02010 -0.02052 1.76627 A26 1.76301 -0.00829 0.00000 -0.03331 -0.03282 1.73019 A27 1.85700 -0.00926 0.00000 -0.00845 -0.00830 1.84870 A28 2.02652 0.01004 0.00000 0.01334 0.01255 2.03907 A29 2.03014 0.00807 0.00000 0.01417 0.01382 2.04396 A30 1.95926 -0.00061 0.00000 0.01801 0.01725 1.97652 D1 3.01992 -0.00032 0.00000 -0.05173 -0.05162 2.96831 D2 1.10440 0.00150 0.00000 0.03725 0.03703 1.14142 D3 -1.24491 -0.00236 0.00000 -0.05645 -0.05629 -1.30120 D4 3.12275 -0.00054 0.00000 0.03252 0.03235 -3.12808 D5 0.71872 -0.00099 0.00000 -0.04970 -0.04947 0.66925 D6 -1.19681 0.00083 0.00000 0.03927 0.03917 -1.15764 D7 -0.03634 0.00017 0.00000 -0.04424 -0.04407 -0.08041 D8 1.95140 0.00362 0.00000 -0.01664 -0.01652 1.93488 D9 -2.29371 0.00063 0.00000 -0.02338 -0.02317 -2.31689 D10 -1.93731 -0.00363 0.00000 -0.04481 -0.04478 -1.98210 D11 0.05042 -0.00017 0.00000 -0.01721 -0.01723 0.03319 D12 2.08850 -0.00316 0.00000 -0.02395 -0.02388 2.06461 D13 2.30549 -0.00051 0.00000 -0.03941 -0.03936 2.26613 D14 -1.98996 0.00295 0.00000 -0.01181 -0.01181 -2.00176 D15 0.04812 -0.00004 0.00000 -0.01855 -0.01846 0.02966 D16 -1.20126 -0.00036 0.00000 -0.04671 -0.04611 -1.24737 D17 2.98552 -0.00603 0.00000 -0.04185 -0.04161 2.94391 D18 0.93728 0.00165 0.00000 -0.04425 -0.04392 0.89336 D19 3.10237 0.00420 0.00000 0.00172 0.00147 3.10384 D20 1.00596 -0.00147 0.00000 0.00657 0.00597 1.01193 D21 -1.04228 0.00622 0.00000 0.00417 0.00366 -1.03862 D22 3.13639 -0.00077 0.00000 -0.01373 -0.01340 3.12299 D23 1.06293 0.00089 0.00000 -0.03175 -0.03160 1.03134 D24 -0.91623 -0.00004 0.00000 -0.02666 -0.02644 -0.94268 D25 -1.12045 0.00029 0.00000 0.04981 0.05000 -1.07045 D26 3.08928 0.00195 0.00000 0.03180 0.03180 3.12108 D27 1.11012 0.00101 0.00000 0.03689 0.03695 1.14707 D28 3.07013 0.00274 0.00000 -0.03968 -0.04108 3.02905 D29 -1.23518 -0.00302 0.00000 -0.04865 -0.04876 -1.28395 D30 0.84910 -0.00106 0.00000 -0.06222 -0.06261 0.78649 D31 -1.12977 -0.00011 0.00000 -0.01830 -0.01868 -1.14845 D32 0.84811 -0.00588 0.00000 -0.02727 -0.02637 0.82174 D33 2.93239 -0.00391 0.00000 -0.04084 -0.04022 2.89217 D34 0.20581 0.00094 0.00000 0.05291 0.05268 0.25848 D35 2.10799 -0.00848 0.00000 0.00689 0.00661 2.11460 D36 -1.81058 0.01231 0.00000 0.06951 0.06971 -1.74087 D37 -1.89088 0.00847 0.00000 0.05952 0.05968 -1.83120 D38 0.01130 -0.00095 0.00000 0.01350 0.01362 0.02492 D39 2.37592 0.01984 0.00000 0.07612 0.07672 2.45264 D40 2.07570 -0.01117 0.00000 -0.02907 -0.02982 2.04589 D41 -2.30531 -0.02059 0.00000 -0.07509 -0.07588 -2.38119 D42 0.05931 0.00020 0.00000 -0.01247 -0.01278 0.04653 Item Value Threshold Converged? Maximum Force 0.048747 0.000450 NO RMS Force 0.008305 0.000300 NO Maximum Displacement 0.105659 0.001800 NO RMS Displacement 0.028745 0.001200 NO Predicted change in Energy=-9.248044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521117 0.999920 1.033815 2 6 0 0.931138 0.895425 0.722909 3 6 0 -0.037097 3.493704 0.986718 4 6 0 -1.067668 2.438568 1.120760 5 1 0 -0.911402 0.522651 0.117088 6 1 0 -0.884055 0.398993 1.873325 7 1 0 -1.741068 2.646134 0.276733 8 1 0 -1.679601 2.561131 2.022255 9 1 0 -0.480278 4.504120 1.036701 10 1 0 1.257584 -0.153817 0.859586 11 6 0 1.275847 3.199631 2.588466 12 1 0 2.052739 3.915209 2.363642 13 1 0 0.520867 3.601353 3.266459 14 6 0 1.634721 1.932429 2.797565 15 1 0 2.693790 1.710094 2.750379 16 1 0 1.119411 1.396539 3.587968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488834 0.000000 3 C 2.540759 2.785342 0.000000 4 C 1.541424 2.556326 1.480999 0.000000 5 H 1.104760 1.975078 3.216803 2.168528 0.000000 6 H 1.094355 2.205635 3.328761 2.181727 1.760797 7 H 2.184370 3.225638 2.031249 1.099515 2.285391 8 H 2.180935 3.358397 2.154031 1.096437 2.893992 9 H 3.504439 3.887575 1.104467 2.149092 4.108972 10 H 2.127262 1.107320 3.872567 3.492202 2.390275 11 C 3.238016 2.984710 2.091864 2.868003 4.249469 12 H 4.109998 3.615119 2.537912 3.669082 5.034142 13 H 3.582999 3.736310 2.349495 2.911964 4.631235 14 C 2.937350 2.423758 2.917485 3.220366 3.956661 15 H 3.713027 2.807359 3.708033 4.163521 4.619703 16 H 3.061428 2.914640 3.535833 3.457782 4.115202 6 7 8 9 10 6 H 0.000000 7 H 2.886731 0.000000 8 H 2.308660 1.748671 0.000000 9 H 4.208924 2.370496 2.486945 0.000000 10 H 2.433081 4.143834 4.165309 4.974727 0.000000 11 C 3.608348 3.840865 3.076191 2.682097 3.772926 12 H 4.607488 4.512063 3.985026 2.919549 4.410377 13 H 3.764271 3.868753 2.733526 2.605590 4.520740 14 C 3.090288 4.273162 3.461372 3.766624 2.872354 15 H 3.910140 5.163629 4.514530 4.562673 3.018601 16 H 2.819393 4.550616 3.412067 4.327242 3.141141 11 12 13 14 15 11 C 0.000000 12 H 1.079888 0.000000 13 H 1.091353 1.805607 0.000000 14 C 1.333534 2.072304 2.060544 0.000000 15 H 2.062886 2.328743 2.926567 1.083184 0.000000 16 H 2.067514 2.951910 2.307125 1.085108 1.810675 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 -1.356880 -0.668667 0.284839 2 6 0 -0.534248 -1.366898 -0.741015 3 6 0 -0.161150 1.389884 -0.602884 4 6 0 -1.193220 0.863646 0.319755 5 1 0 -2.354289 -0.913768 -0.122098 6 1 0 -1.326467 -1.082099 1.297638 7 1 0 -2.110489 1.356828 -0.032836 8 1 0 -1.050949 1.209453 1.350459 9 1 0 -0.095543 2.491338 -0.554499 10 1 0 -0.585760 -2.459162 -0.566479 11 6 0 1.639841 0.529732 0.023591 12 1 0 2.315724 0.857201 -0.752363 13 1 0 1.643314 1.194566 0.889058 14 6 0 1.578517 -0.775652 0.289157 15 1 0 2.234630 -1.421910 -0.281066 16 1 0 1.492669 -1.064716 1.331525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926865 3.2540891 2.2225515 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 220.3406061375 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) = -231.369474150 A.U. after 16 cycles Convg = 0.4714D-08 -V/T = 2.0015 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 -0.004706176 -0.009614069 -0.002263519 2 6 0.013384445 0.005319883 0.005976355 3 6 0.013485232 0.005922146 0.008305868 4 6 -0.008912441 0.003662644 -0.003951290 5 1 -0.005131125 0.002133677 0.004184806 6 1 0.001835741 0.000521584 -0.005005496 7 1 -0.001193567 -0.004681808 0.003318996 8 1 0.000564634 0.000429742 -0.005261884 9 1 -0.002996877 -0.006290540 0.004520583 10 1 -0.004903953 0.003830323 0.005182927 11 6 0.008214622 0.037352347 0.013954217 12 1 -0.009855663 -0.002256128 -0.013237183 13 1 -0.007885527 0.001052571 -0.016191227 14 6 0.022315264 -0.019173500 0.031006984 15 1 -0.008747425 -0.009185666 -0.013942811 16 1 -0.005467184 -0.009023207 -0.016597327 ------------------------------------------------------------------- Cartesian Forces: Max 0.037352347 RMS 0.011049923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035497807 RMS 0.006338065 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.09721 -0.00130 0.00058 0.00205 0.00420 Eigenvalues --- 0.00815 0.01759 0.02282 0.02649 0.03264 Eigenvalues --- 0.04010 0.04123 0.04331 0.04387 0.04692 Eigenvalues --- 0.05081 0.05477 0.06232 0.09274 0.09794 Eigenvalues --- 0.10043 0.10106 0.11029 0.11288 0.12095 Eigenvalues --- 0.14563 0.16407 0.22724 0.28753 0.28853 Eigenvalues --- 0.29083 0.29351 0.29360 0.29482 0.29888 Eigenvalues --- 0.29897 0.30275 0.30572 0.31225 0.33400 Eigenvalues --- 0.35528 0.851971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65346 0.57220 -0.18330 -0.14771 -0.10531 D24 D39 R14 A1 D33 1 0.10203 0.09852 -0.09314 0.09219 -0.08268 RFO step: Lambda0=7.835822322D-04 Lambda=-2.56147051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03176505 RMS(Int)= 0.00094759 Iteration 2 RMS(Cart)= 0.00088371 RMS(Int)= 0.00054317 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00054317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81349 0.00693 0.00000 0.00053 0.00036 2.81385 R2 2.91287 0.00142 0.00000 0.00116 0.00112 2.91399 R3 2.08769 -0.00258 0.00000 -0.00233 -0.00233 2.08537 R4 2.06803 -0.00474 0.00000 -0.00224 -0.00224 2.06579 R5 2.09253 -0.00444 0.00000 -0.00175 -0.00175 2.09078 R6 4.58024 -0.00780 0.00000 -0.03881 -0.03897 4.54127 R7 2.79868 0.00739 0.00000 0.01353 0.01366 2.81234 R8 2.08714 -0.00435 0.00000 -0.00052 -0.00052 2.08662 R9 3.95305 -0.00709 0.00000 -0.02494 -0.02474 3.92831 R10 2.07778 -0.00270 0.00000 -0.00277 -0.00277 2.07502 R11 2.07197 -0.00459 0.00000 -0.00401 -0.00401 2.06796 R12 2.04069 -0.00583 0.00000 -0.00586 -0.00586 2.03483 R13 2.06236 -0.00422 0.00000 -0.00586 -0.00586 2.05650 R14 2.52001 0.03550 0.00000 0.00442 0.00447 2.52448 R15 2.04692 -0.00606 0.00000 -0.00903 -0.00903 2.03789 R16 2.05056 -0.00504 0.00000 -0.00661 -0.00661 2.04395 A1 2.00771 -0.00279 0.00000 0.00480 0.00410 2.01182 A2 1.71226 0.00567 0.00000 0.01183 0.01191 1.72417 A3 2.03214 -0.00098 0.00000 -0.01063 -0.01031 2.02183 A4 1.90154 -0.00303 0.00000 0.00252 0.00267 1.90421 A5 1.93012 0.00283 0.00000 0.00018 0.00032 1.93044 A6 1.85686 -0.00176 0.00000 -0.00766 -0.00771 1.84915 A7 1.90529 -0.00486 0.00000 -0.00799 -0.00877 1.89652 A8 1.64524 0.00972 0.00000 0.03131 0.03050 1.67574 A9 1.78665 -0.00442 0.00000 0.03881 0.03912 1.82577 A10 1.94815 -0.00566 0.00000 -0.02192 -0.02297 1.92518 A11 1.84138 0.01083 0.00000 0.00699 0.00642 1.84781 A12 1.92389 -0.00263 0.00000 -0.06471 -0.06528 1.85861 A13 1.99666 -0.00261 0.00000 -0.00078 -0.00110 1.99555 A14 1.92842 -0.00204 0.00000 -0.00305 -0.00300 1.92543 A15 1.92687 0.00154 0.00000 -0.00585 -0.00576 1.92111 A16 1.79488 0.00452 0.00000 -0.00301 -0.00287 1.79201 A17 1.96399 0.00027 0.00000 0.01365 0.01372 1.97772 A18 1.84236 -0.00157 0.00000 -0.00109 -0.00115 1.84121 A19 1.77110 -0.00592 0.00000 -0.00844 -0.00835 1.76275 A20 1.56054 -0.00836 0.00000 -0.01489 -0.01484 1.54570 A21 2.00706 -0.00489 0.00000 -0.01969 -0.01978 1.98728 A22 1.96395 -0.00129 0.00000 0.01639 0.01606 1.98001 A23 2.05864 0.00761 0.00000 0.00701 0.00670 2.06534 A24 2.02477 0.00623 0.00000 0.00847 0.00806 2.03283 A25 1.76627 -0.00438 0.00000 0.02688 0.02696 1.79323 A26 1.73019 -0.00693 0.00000 -0.04703 -0.04729 1.68290 A27 1.84870 -0.00796 0.00000 -0.07599 -0.07586 1.77284 A28 2.03907 0.00743 0.00000 0.02456 0.02416 2.06322 A29 2.04396 0.00633 0.00000 0.01714 0.01643 2.06039 A30 1.97652 -0.00061 0.00000 0.02301 0.01952 1.99603 D1 2.96831 -0.00084 0.00000 -0.00982 -0.01007 2.95824 D2 1.14142 0.00103 0.00000 -0.06194 -0.06210 1.07932 D3 -1.30120 -0.00212 0.00000 0.00185 0.00173 -1.29947 D4 -3.12808 -0.00025 0.00000 -0.05027 -0.05030 3.10480 D5 0.66925 -0.00114 0.00000 -0.00393 -0.00401 0.66523 D6 -1.15764 0.00073 0.00000 -0.05605 -0.05604 -1.21368 D7 -0.08041 0.00060 0.00000 0.06197 0.06188 -0.01853 D8 1.93488 0.00328 0.00000 0.05560 0.05554 1.99042 D9 -2.31689 0.00106 0.00000 0.04891 0.04893 -2.26796 D10 -1.98210 -0.00301 0.00000 0.04347 0.04344 -1.93866 D11 0.03319 -0.00033 0.00000 0.03709 0.03710 0.07029 D12 2.06461 -0.00255 0.00000 0.03041 0.03048 2.09509 D13 2.26613 -0.00071 0.00000 0.05116 0.05101 2.31714 D14 -2.00176 0.00198 0.00000 0.04478 0.04467 -1.95709 D15 0.02966 -0.00025 0.00000 0.03810 0.03806 0.06771 D16 -1.24737 -0.00028 0.00000 0.02747 0.02801 -1.21936 D17 2.94391 -0.00465 0.00000 0.00842 0.01017 2.95408 D18 0.89336 0.00145 0.00000 0.02744 0.02671 0.92007 D19 3.10384 0.00292 0.00000 0.02122 0.02096 3.12479 D20 1.01193 -0.00144 0.00000 0.00217 0.00312 1.01505 D21 -1.03862 0.00465 0.00000 0.02118 0.01966 -1.01896 D22 3.12299 0.00038 0.00000 0.04914 0.04911 -3.11109 D23 1.03134 0.00127 0.00000 0.05522 0.05518 1.08652 D24 -0.94268 0.00051 0.00000 0.05233 0.05225 -0.89042 D25 -1.07045 0.00078 0.00000 -0.03658 -0.03654 -1.10699 D26 3.12108 0.00167 0.00000 -0.03050 -0.03047 3.09061 D27 1.14707 0.00091 0.00000 -0.03339 -0.03340 1.11367 D28 3.02905 0.00098 0.00000 0.00522 0.00497 3.03402 D29 -1.28395 -0.00258 0.00000 0.01814 0.01773 -1.26621 D30 0.78649 -0.00112 0.00000 0.01511 0.01475 0.80124 D31 -1.14845 -0.00078 0.00000 -0.05183 -0.05145 -1.19991 D32 0.82174 -0.00434 0.00000 -0.03890 -0.03869 0.78305 D33 2.89217 -0.00288 0.00000 -0.04193 -0.04167 2.85050 D34 0.25848 0.00077 0.00000 -0.01359 -0.01354 0.24494 D35 2.11460 -0.00730 0.00000 -0.04443 -0.04463 2.06997 D36 -1.74087 0.01041 0.00000 0.05312 0.05355 -1.68732 D37 -1.83120 0.00701 0.00000 0.00970 0.00975 -1.82144 D38 0.02492 -0.00106 0.00000 -0.02115 -0.02133 0.00359 D39 2.45264 0.01665 0.00000 0.07641 0.07684 2.52948 D40 2.04589 -0.00904 0.00000 -0.03920 -0.03935 2.00654 D41 -2.38119 -0.01712 0.00000 -0.07005 -0.07043 -2.45162 D42 0.04653 0.00059 0.00000 0.02751 0.02774 0.07427 Item Value Threshold Converged? Maximum Force 0.035498 0.000450 NO RMS Force 0.006338 0.000300 NO Maximum Displacement 0.126467 0.001800 NO RMS Displacement 0.031791 0.001200 NO Predicted change in Energy=-6.710480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521690 0.992048 1.023541 2 6 0 0.940629 0.874860 0.768421 3 6 0 -0.016782 3.487577 0.985324 4 6 0 -1.057732 2.433931 1.130505 5 1 0 -0.892836 0.537149 0.089146 6 1 0 -0.914806 0.374239 1.835204 7 1 0 -1.737959 2.650706 0.296229 8 1 0 -1.661815 2.543798 2.036343 9 1 0 -0.466280 4.489172 1.103624 10 1 0 1.239438 -0.182218 0.900351 11 6 0 1.280533 3.229851 2.589021 12 1 0 2.049473 3.944090 2.348055 13 1 0 0.507868 3.629498 3.242906 14 6 0 1.637699 1.959406 2.796454 15 1 0 2.682404 1.704018 2.716900 16 1 0 1.095669 1.393956 3.542345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489026 0.000000 3 C 2.546382 2.791053 0.000000 4 C 1.542015 2.560323 1.488229 0.000000 5 H 1.103529 1.984202 3.205563 2.170115 0.000000 6 H 1.093171 2.198019 3.349869 2.181596 1.753778 7 H 2.181614 3.248296 2.034122 1.098051 2.285659 8 H 2.175680 3.341512 2.168293 1.094317 2.899921 9 H 3.498480 3.892943 1.104190 2.138820 4.102389 10 H 2.120294 1.106393 3.879782 3.489154 2.392099 11 C 3.272079 2.996015 2.078772 2.868491 4.268905 12 H 4.132767 3.625597 2.516912 3.663022 5.036576 13 H 3.597459 3.728055 2.322084 2.888377 4.633659 14 C 2.956681 2.403137 2.890122 3.204046 3.969375 15 H 3.693316 2.741871 3.669475 4.127716 4.587921 16 H 3.020224 2.826332 3.486998 3.396418 4.075886 6 7 8 9 10 6 H 0.000000 7 H 2.868506 0.000000 8 H 2.303360 1.745057 0.000000 9 H 4.203458 2.376764 2.466526 0.000000 10 H 2.413371 4.153951 4.139917 4.977216 0.000000 11 C 3.679983 3.834527 3.071406 2.616037 3.807297 12 H 4.668383 4.497495 3.978899 2.859149 4.447293 13 H 3.821301 3.832059 2.709624 2.502904 4.533424 14 C 3.154686 4.257239 3.435997 3.700286 2.887970 15 H 3.935178 5.127911 4.476676 4.502661 2.989964 16 H 2.827749 4.488444 3.345728 4.238798 3.079792 11 12 13 14 15 11 C 0.000000 12 H 1.076787 0.000000 13 H 1.088253 1.810047 0.000000 14 C 1.335899 2.075955 2.065198 0.000000 15 H 2.075997 2.356814 2.951739 1.078406 0.000000 16 H 2.076900 2.973088 2.330842 1.081611 1.815275 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 -1.406296 -0.609544 0.264055 2 6 0 -0.572876 -1.363382 -0.712848 3 6 0 -0.085608 1.383001 -0.613217 4 6 0 -1.150298 0.910286 0.312958 5 1 0 -2.398316 -0.794507 -0.182555 6 1 0 -1.449458 -1.025127 1.274230 7 1 0 -2.035261 1.457494 -0.037927 8 1 0 -0.998629 1.232487 1.347710 9 1 0 0.063803 2.471335 -0.501680 10 1 0 -0.702955 -2.446396 -0.527737 11 6 0 1.671204 0.477171 0.030506 12 1 0 2.353532 0.776696 -0.746786 13 1 0 1.670335 1.147419 0.887864 14 6 0 1.542288 -0.826236 0.293444 15 1 0 2.130281 -1.523103 -0.282403 16 1 0 1.376190 -1.124069 1.319890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143716 3.2608129 2.2178432 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 220.5014744327 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) = -231.376082246 A.U. after 16 cycles Convg = 0.6596D-08 -V/T = 2.0015 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 -0.004163987 -0.007554309 -0.002199645 2 6 0.011177702 0.004868956 0.004132360 3 6 0.009576500 0.004830988 0.005292845 4 6 -0.006119526 0.002510441 -0.002322305 5 1 -0.003994032 0.001750889 0.003113035 6 1 0.001222182 0.000434028 -0.003645667 7 1 -0.001011966 -0.003752320 0.002316888 8 1 0.000187526 0.000721032 -0.003980170 9 1 -0.002457182 -0.005119712 0.003940335 10 1 -0.003921638 0.002797065 0.004688342 11 6 0.008146808 0.028354596 0.013153202 12 1 -0.007648664 -0.001539475 -0.011388056 13 1 -0.006757345 0.000946542 -0.013440713 14 6 0.017175972 -0.014271562 0.026075140 15 1 -0.006543397 -0.007293487 -0.011914311 16 1 -0.004868953 -0.007683674 -0.013821281 ------------------------------------------------------------------- Cartesian Forces: Max 0.028354596 RMS 0.008853148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027293290 RMS 0.005018858 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.09786 -0.00047 0.00048 0.00364 0.00422 Eigenvalues --- 0.00915 0.01762 0.02280 0.02760 0.03243 Eigenvalues --- 0.03977 0.04102 0.04273 0.04405 0.04702 Eigenvalues --- 0.05082 0.05462 0.06196 0.09208 0.09737 Eigenvalues --- 0.10011 0.10088 0.11042 0.11283 0.12095 Eigenvalues --- 0.14493 0.16316 0.22746 0.28753 0.28848 Eigenvalues --- 0.29083 0.29352 0.29359 0.29481 0.29887 Eigenvalues --- 0.29900 0.30280 0.30641 0.31201 0.33398 Eigenvalues --- 0.35529 0.851361000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65066 0.56913 -0.18308 -0.14850 -0.11238 D39 D24 R14 A1 D19 1 0.10636 0.10454 -0.09213 0.09152 0.08371 RFO step: Lambda0=2.815594845D-04 Lambda=-1.94840046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03214137 RMS(Int)= 0.00060074 Iteration 2 RMS(Cart)= 0.00067083 RMS(Int)= 0.00028202 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81385 0.00603 0.00000 0.01301 0.01316 2.82702 R2 2.91399 0.00090 0.00000 0.00307 0.00311 2.91710 R3 2.08537 -0.00201 0.00000 -0.00527 -0.00527 2.08010 R4 2.06579 -0.00339 0.00000 -0.00338 -0.00338 2.06241 R5 2.09078 -0.00317 0.00000 -0.00178 -0.00178 2.08900 R6 4.54127 -0.00647 0.00000 -0.04431 -0.04424 4.49703 R7 2.81234 0.00548 0.00000 -0.00005 -0.00018 2.81217 R8 2.08662 -0.00322 0.00000 -0.00209 -0.00209 2.08453 R9 3.92831 -0.00461 0.00000 0.03548 0.03536 3.96367 R10 2.07502 -0.00187 0.00000 -0.00103 -0.00103 2.07398 R11 2.06796 -0.00333 0.00000 -0.00144 -0.00144 2.06652 R12 2.03483 -0.00393 0.00000 -0.00432 -0.00432 2.03051 R13 2.05650 -0.00293 0.00000 -0.00118 -0.00118 2.05532 R14 2.52448 0.02729 0.00000 0.00592 0.00589 2.53037 R15 2.03789 -0.00373 0.00000 -0.00306 -0.00306 2.03484 R16 2.04395 -0.00307 0.00000 -0.00368 -0.00368 2.04027 A1 2.01182 -0.00239 0.00000 -0.00862 -0.00867 2.00315 A2 1.72417 0.00441 0.00000 0.01986 0.01993 1.74411 A3 2.02183 -0.00042 0.00000 -0.00468 -0.00480 2.01703 A4 1.90421 -0.00221 0.00000 0.00011 0.00025 1.90446 A5 1.93044 0.00198 0.00000 -0.00271 -0.00288 1.92756 A6 1.84915 -0.00134 0.00000 -0.00029 -0.00028 1.84887 A7 1.89652 -0.00403 0.00000 -0.00896 -0.00964 1.88687 A8 1.67574 0.00760 0.00000 -0.00251 -0.00305 1.67269 A9 1.82577 -0.00360 0.00000 -0.05935 -0.05936 1.76641 A10 1.92518 -0.00424 0.00000 -0.00266 -0.00313 1.92206 A11 1.84781 0.00847 0.00000 0.01945 0.01883 1.86663 A12 1.85861 -0.00213 0.00000 0.02893 0.02906 1.88767 A13 1.99555 -0.00192 0.00000 0.00474 0.00438 1.99994 A14 1.92543 -0.00175 0.00000 0.00224 0.00246 1.92789 A15 1.92111 0.00142 0.00000 -0.00040 -0.00042 1.92069 A16 1.79201 0.00354 0.00000 0.00228 0.00232 1.79433 A17 1.97772 -0.00002 0.00000 -0.00515 -0.00498 1.97274 A18 1.84121 -0.00125 0.00000 -0.00404 -0.00408 1.83713 A19 1.76275 -0.00476 0.00000 -0.01194 -0.01161 1.75114 A20 1.54570 -0.00690 0.00000 -0.04909 -0.04860 1.49710 A21 1.98728 -0.00409 0.00000 -0.00658 -0.00709 1.98020 A22 1.98001 -0.00120 0.00000 0.01194 0.01085 1.99087 A23 2.06534 0.00605 0.00000 0.01543 0.01512 2.08046 A24 2.03283 0.00486 0.00000 0.01527 0.01443 2.04726 A25 1.79323 -0.00326 0.00000 -0.00233 -0.00281 1.79042 A26 1.68290 -0.00578 0.00000 -0.03260 -0.03221 1.65069 A27 1.77284 -0.00671 0.00000 -0.01316 -0.01304 1.75980 A28 2.06322 0.00541 0.00000 0.00735 0.00695 2.07018 A29 2.06039 0.00475 0.00000 0.00985 0.00974 2.07013 A30 1.99603 -0.00099 0.00000 0.01079 0.01016 2.00620 D1 2.95824 -0.00107 0.00000 -0.02879 -0.02890 2.92934 D2 1.07932 0.00074 0.00000 0.03811 0.03788 1.11721 D3 -1.29947 -0.00199 0.00000 -0.02019 -0.02019 -1.31966 D4 3.10480 -0.00018 0.00000 0.04670 0.04659 -3.13180 D5 0.66523 -0.00111 0.00000 -0.01056 -0.01056 0.65468 D6 -1.21368 0.00070 0.00000 0.05634 0.05622 -1.15746 D7 -0.01853 0.00040 0.00000 -0.04136 -0.04128 -0.05981 D8 1.99042 0.00250 0.00000 -0.03402 -0.03393 1.95649 D9 -2.26796 0.00078 0.00000 -0.03786 -0.03771 -2.30566 D10 -1.93866 -0.00234 0.00000 -0.06122 -0.06125 -1.99991 D11 0.07029 -0.00024 0.00000 -0.05388 -0.05390 0.01639 D12 2.09509 -0.00196 0.00000 -0.05772 -0.05767 2.03742 D13 2.31714 -0.00055 0.00000 -0.05939 -0.05942 2.25772 D14 -1.95709 0.00155 0.00000 -0.05206 -0.05207 -2.00916 D15 0.06771 -0.00017 0.00000 -0.05590 -0.05584 0.01187 D16 -1.21936 -0.00031 0.00000 -0.04581 -0.04563 -1.26500 D17 2.95408 -0.00326 0.00000 -0.04218 -0.04200 2.91208 D18 0.92007 0.00095 0.00000 -0.04117 -0.04120 0.87887 D19 3.12479 0.00228 0.00000 -0.02288 -0.02304 3.10175 D20 1.01505 -0.00067 0.00000 -0.01925 -0.01940 0.99564 D21 -1.01896 0.00354 0.00000 -0.01824 -0.01861 -1.03756 D22 -3.11109 0.00042 0.00000 0.01095 0.01118 -3.09990 D23 1.08652 0.00123 0.00000 0.00431 0.00440 1.09092 D24 -0.89042 0.00071 0.00000 0.00997 0.01000 -0.88042 D25 -1.10699 0.00043 0.00000 0.05403 0.05434 -1.05266 D26 3.09061 0.00125 0.00000 0.04740 0.04756 3.13817 D27 1.11367 0.00072 0.00000 0.05305 0.05316 1.16682 D28 3.03402 0.00091 0.00000 -0.05193 -0.05241 2.98162 D29 -1.26621 -0.00198 0.00000 -0.05031 -0.05063 -1.31684 D30 0.80124 -0.00081 0.00000 -0.05873 -0.05881 0.74243 D31 -1.19991 -0.00088 0.00000 -0.03192 -0.03192 -1.23182 D32 0.78305 -0.00377 0.00000 -0.03030 -0.03014 0.75291 D33 2.85050 -0.00260 0.00000 -0.03872 -0.03832 2.81218 D34 0.24494 0.00073 0.00000 0.04850 0.04823 0.29318 D35 2.06997 -0.00615 0.00000 0.01086 0.01060 2.08057 D36 -1.68732 0.00893 0.00000 0.06167 0.06169 -1.62563 D37 -1.82144 0.00601 0.00000 0.05838 0.05847 -1.76298 D38 0.00359 -0.00088 0.00000 0.02075 0.02084 0.02442 D39 2.52948 0.01420 0.00000 0.07156 0.07193 2.60141 D40 2.00654 -0.00761 0.00000 -0.00810 -0.00853 1.99801 D41 -2.45162 -0.01450 0.00000 -0.04574 -0.04616 -2.49778 D42 0.07427 0.00058 0.00000 0.00507 0.00493 0.07921 Item Value Threshold Converged? Maximum Force 0.027293 0.000450 NO RMS Force 0.005019 0.000300 NO Maximum Displacement 0.101084 0.001800 NO RMS Displacement 0.032159 0.001200 NO Predicted change in Energy=-4.762848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513757 0.997828 1.029096 2 6 0 0.955858 0.907491 0.764397 3 6 0 -0.037257 3.504154 1.009521 4 6 0 -1.067409 2.435917 1.119987 5 1 0 -0.900778 0.519547 0.116358 6 1 0 -0.880305 0.394941 1.861732 7 1 0 -1.728737 2.646833 0.269885 8 1 0 -1.697693 2.539550 2.007605 9 1 0 -0.505181 4.496221 1.126340 10 1 0 1.272824 -0.137104 0.938672 11 6 0 1.306320 3.224378 2.595701 12 1 0 2.075073 3.923709 2.322741 13 1 0 0.526071 3.646239 3.225133 14 6 0 1.632154 1.941502 2.798244 15 1 0 2.664540 1.650527 2.703435 16 1 0 1.062087 1.370348 3.515519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495993 0.000000 3 C 2.551295 2.790882 0.000000 4 C 1.543662 2.560496 1.488136 0.000000 5 H 1.100740 2.004384 3.232846 2.169680 0.000000 6 H 1.091381 2.199624 3.332296 2.179627 1.749936 7 H 2.184445 3.236805 2.035477 1.097504 2.287888 8 H 2.176256 3.354179 2.164182 1.093555 2.879635 9 H 3.499755 3.891609 1.103084 2.135648 4.121953 10 H 2.118518 1.105450 3.870413 3.482816 2.414941 11 C 3.274822 2.973964 2.097484 2.904134 4.281885 12 H 4.115378 3.574724 2.522402 3.679041 5.031117 13 H 3.594149 3.706842 2.290516 2.904428 4.634284 14 C 2.936893 2.379725 2.903161 3.216930 3.953507 15 H 3.651163 2.689156 3.688493 4.129357 4.547920 16 H 2.967214 2.791808 3.470117 3.377687 4.016342 6 7 8 9 10 6 H 0.000000 7 H 2.885278 0.000000 8 H 2.299728 1.741305 0.000000 9 H 4.183540 2.377149 2.455051 0.000000 10 H 2.402306 4.148127 4.138969 4.966309 0.000000 11 C 3.650445 3.867112 3.136709 2.656716 3.747857 12 H 4.625904 4.507062 4.031002 2.901182 4.364568 13 H 3.795747 3.849216 2.766273 2.488148 4.483217 14 C 3.095377 4.264468 3.474285 3.726936 2.812069 15 H 3.853684 5.120124 4.505953 4.542282 2.871739 16 H 2.731175 4.466795 3.355179 4.235043 2.992819 11 12 13 14 15 11 C 0.000000 12 H 1.074501 0.000000 13 H 1.087631 1.814031 0.000000 14 C 1.339015 2.086007 2.076483 0.000000 15 H 2.081675 2.379024 2.971209 1.076789 0.000000 16 H 2.084020 2.994747 2.356124 1.079665 1.818195 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 -1.375193 -0.664172 0.259163 2 6 0 -0.500533 -1.365486 -0.731354 3 6 0 -0.135717 1.397832 -0.589923 4 6 0 -1.202176 0.869131 0.303212 5 1 0 -2.364994 -0.903414 -0.158789 6 1 0 -1.368560 -1.077672 1.269156 7 1 0 -2.104327 1.367970 -0.073347 8 1 0 -1.098485 1.205083 1.338705 9 1 0 -0.046725 2.490668 -0.469151 10 1 0 -0.546484 -2.450138 -0.522939 11 6 0 1.668016 0.523051 0.027122 12 1 0 2.316408 0.834951 -0.770912 13 1 0 1.626433 1.218461 0.862356 14 6 0 1.558943 -0.781577 0.308212 15 1 0 2.144718 -1.482606 -0.261789 16 1 0 1.361979 -1.075977 1.328119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4050589 3.2683465 2.2171590 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 220.4477138362 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) = -231.380812103 A.U. after 16 cycles Convg = 0.3922D-08 -V/T = 2.0015 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 -0.002367198 -0.005480250 -0.001245329 2 6 0.008385903 0.003912117 0.002875308 3 6 0.007821706 0.004462652 0.002976621 4 6 -0.004951141 0.001729804 -0.001508944 5 1 -0.002967679 0.001363825 0.002203988 6 1 0.000655153 0.000144393 -0.002755871 7 1 -0.000666921 -0.003079974 0.001638361 8 1 0.000091968 0.000672331 -0.003259513 9 1 -0.002244602 -0.004134259 0.004086842 10 1 -0.003137262 0.002180962 0.004204362 11 6 0.007291561 0.020673996 0.011727830 12 1 -0.006246095 -0.001533434 -0.009523975 13 1 -0.005608170 0.000857944 -0.011448009 14 6 0.013547994 -0.009984975 0.021974714 15 1 -0.005485085 -0.005877970 -0.010451870 16 1 -0.004120130 -0.005907164 -0.011494514 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974714 RMS 0.007080851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019988119 RMS 0.003930313 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- -0.09814 -0.00071 0.00161 0.00391 0.00522 Eigenvalues --- 0.00855 0.01762 0.02265 0.02798 0.03282 Eigenvalues --- 0.03816 0.04066 0.04249 0.04413 0.04690 Eigenvalues --- 0.05079 0.05453 0.06168 0.09123 0.09698 Eigenvalues --- 0.09971 0.10081 0.11029 0.11280 0.12088 Eigenvalues --- 0.14407 0.16257 0.22727 0.28753 0.28836 Eigenvalues --- 0.29082 0.29352 0.29362 0.29480 0.29884 Eigenvalues --- 0.29899 0.30268 0.30642 0.31187 0.33388 Eigenvalues --- 0.35515 0.851141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65085 0.56381 -0.18308 -0.14601 -0.11751 D39 D24 A1 R14 D33 1 0.11186 0.10635 0.09296 -0.09196 -0.08688 RFO step: Lambda0=1.011263615D-04 Lambda=-1.49207923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03043082 RMS(Int)= 0.00072404 Iteration 2 RMS(Cart)= 0.00075167 RMS(Int)= 0.00038608 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00038608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82702 0.00435 0.00000 0.00437 0.00432 2.83133 R2 2.91710 0.00068 0.00000 -0.00041 -0.00046 2.91663 R3 2.08010 -0.00138 0.00000 -0.00160 -0.00160 2.07849 R4 2.06241 -0.00240 0.00000 -0.00094 -0.00094 2.06147 R5 2.08900 -0.00230 0.00000 -0.00033 -0.00033 2.08867 R6 4.49703 -0.00543 0.00000 -0.10067 -0.10083 4.39620 R7 2.81217 0.00432 0.00000 0.00966 0.00967 2.82184 R8 2.08453 -0.00233 0.00000 0.00030 0.00030 2.08483 R9 3.96367 -0.00366 0.00000 0.01865 0.01885 3.98253 R10 2.07398 -0.00146 0.00000 -0.00239 -0.00239 2.07159 R11 2.06652 -0.00263 0.00000 -0.00276 -0.00276 2.06376 R12 2.03051 -0.00305 0.00000 -0.00389 -0.00389 2.02662 R13 2.05532 -0.00227 0.00000 -0.00489 -0.00489 2.05043 R14 2.53037 0.01999 0.00000 0.00404 0.00412 2.53450 R15 2.03484 -0.00275 0.00000 -0.00365 -0.00365 2.03119 R16 2.04027 -0.00234 0.00000 -0.00237 -0.00237 2.03790 A1 2.00315 -0.00153 0.00000 0.00026 -0.00030 2.00285 A2 1.74411 0.00329 0.00000 0.00256 0.00261 1.74672 A3 2.01703 -0.00040 0.00000 0.00181 0.00211 2.01914 A4 1.90446 -0.00169 0.00000 0.00039 0.00061 1.90508 A5 1.92756 0.00132 0.00000 -0.00179 -0.00171 1.92586 A6 1.84887 -0.00098 0.00000 -0.00319 -0.00326 1.84561 A7 1.88687 -0.00303 0.00000 -0.01197 -0.01213 1.87474 A8 1.67269 0.00566 0.00000 0.03666 0.03632 1.70901 A9 1.76641 -0.00311 0.00000 0.00719 0.00756 1.77396 A10 1.92206 -0.00343 0.00000 -0.01918 -0.01948 1.90258 A11 1.86663 0.00624 0.00000 -0.00245 -0.00295 1.86369 A12 1.88767 -0.00163 0.00000 -0.03078 -0.03114 1.85653 A13 1.99994 -0.00173 0.00000 -0.00356 -0.00402 1.99592 A14 1.92789 -0.00119 0.00000 -0.00104 -0.00098 1.92691 A15 1.92069 0.00104 0.00000 -0.00066 -0.00047 1.92022 A16 1.79433 0.00272 0.00000 0.00755 0.00778 1.80212 A17 1.97274 0.00020 0.00000 0.00050 0.00056 1.97330 A18 1.83713 -0.00099 0.00000 -0.00226 -0.00233 1.83480 A19 1.75114 -0.00408 0.00000 -0.01125 -0.01124 1.73991 A20 1.49710 -0.00583 0.00000 -0.01916 -0.01903 1.47807 A21 1.98020 -0.00265 0.00000 -0.02442 -0.02432 1.95587 A22 1.99087 -0.00108 0.00000 0.01386 0.01332 2.00419 A23 2.08046 0.00440 0.00000 0.00911 0.00859 2.08905 A24 2.04726 0.00367 0.00000 0.01091 0.01018 2.05744 A25 1.79042 -0.00269 0.00000 0.02981 0.02977 1.82019 A26 1.65069 -0.00486 0.00000 -0.04067 -0.04073 1.60996 A27 1.75980 -0.00537 0.00000 -0.06463 -0.06451 1.69529 A28 2.07018 0.00433 0.00000 0.01492 0.01473 2.08490 A29 2.07013 0.00349 0.00000 0.01005 0.00972 2.07985 A30 2.00620 -0.00090 0.00000 0.01497 0.01260 2.01880 D1 2.92934 -0.00114 0.00000 -0.02535 -0.02554 2.90380 D2 1.11721 0.00070 0.00000 -0.04407 -0.04426 1.07295 D3 -1.31966 -0.00180 0.00000 -0.02323 -0.02337 -1.34303 D4 -3.13180 0.00004 0.00000 -0.04196 -0.04209 3.10930 D5 0.65468 -0.00115 0.00000 -0.02475 -0.02481 0.62986 D6 -1.15746 0.00069 0.00000 -0.04348 -0.04353 -1.20099 D7 -0.05981 0.00044 0.00000 0.06120 0.06103 0.00122 D8 1.95649 0.00199 0.00000 0.06781 0.06768 2.02417 D9 -2.30566 0.00070 0.00000 0.06406 0.06400 -2.24166 D10 -1.99991 -0.00170 0.00000 0.05766 0.05759 -1.94232 D11 0.01639 -0.00015 0.00000 0.06427 0.06425 0.08064 D12 2.03742 -0.00145 0.00000 0.06052 0.06057 2.09799 D13 2.25772 -0.00028 0.00000 0.06231 0.06214 2.31986 D14 -2.00916 0.00127 0.00000 0.06892 0.06879 -1.94037 D15 0.01187 -0.00003 0.00000 0.06517 0.06512 0.07698 D16 -1.26500 -0.00018 0.00000 0.01897 0.01925 -1.24575 D17 2.91208 -0.00262 0.00000 0.00908 0.01025 2.92233 D18 0.87887 0.00054 0.00000 0.01585 0.01507 0.89395 D19 3.10175 0.00212 0.00000 0.02100 0.02098 3.12273 D20 0.99564 -0.00033 0.00000 0.01111 0.01198 1.00762 D21 -1.03756 0.00283 0.00000 0.01788 0.01681 -1.02076 D22 -3.09990 0.00087 0.00000 0.02312 0.02305 -3.07686 D23 1.09092 0.00144 0.00000 0.02128 0.02124 1.11216 D24 -0.88042 0.00099 0.00000 0.01950 0.01936 -0.86106 D25 -1.05266 0.00066 0.00000 -0.02513 -0.02516 -1.07782 D26 3.13817 0.00122 0.00000 -0.02697 -0.02696 3.11120 D27 1.16682 0.00078 0.00000 -0.02875 -0.02885 1.13798 D28 2.98162 0.00037 0.00000 0.00593 0.00583 2.98745 D29 -1.31684 -0.00170 0.00000 0.01683 0.01653 -1.30030 D30 0.74243 -0.00069 0.00000 0.01658 0.01633 0.75877 D31 -1.23182 -0.00116 0.00000 -0.03414 -0.03397 -1.26579 D32 0.75291 -0.00323 0.00000 -0.02324 -0.02327 0.72964 D33 2.81218 -0.00222 0.00000 -0.02349 -0.02347 2.78871 D34 0.29318 0.00050 0.00000 -0.01155 -0.01157 0.28161 D35 2.08057 -0.00541 0.00000 -0.03669 -0.03676 2.04382 D36 -1.62563 0.00731 0.00000 0.04318 0.04337 -1.58226 D37 -1.76298 0.00500 0.00000 0.01794 0.01798 -1.74499 D38 0.02442 -0.00092 0.00000 -0.00720 -0.00721 0.01722 D39 2.60141 0.01180 0.00000 0.07267 0.07292 2.67432 D40 1.99801 -0.00636 0.00000 -0.04381 -0.04402 1.95399 D41 -2.49778 -0.01228 0.00000 -0.06895 -0.06921 -2.56698 D42 0.07921 0.00044 0.00000 0.01091 0.01092 0.09012 Item Value Threshold Converged? Maximum Force 0.019988 0.000450 NO RMS Force 0.003930 0.000300 NO Maximum Displacement 0.130696 0.001800 NO RMS Displacement 0.030435 0.001200 NO Predicted change in Energy=-4.286945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511537 0.996774 1.025262 2 6 0 0.969517 0.907372 0.817124 3 6 0 -0.028727 3.502628 1.000683 4 6 0 -1.064162 2.434210 1.127816 5 1 0 -0.865371 0.540049 0.089331 6 1 0 -0.914516 0.377391 1.827754 7 1 0 -1.744139 2.642671 0.293602 8 1 0 -1.676080 2.536286 2.026600 9 1 0 -0.506026 4.485555 1.152942 10 1 0 1.267754 -0.139683 1.007834 11 6 0 1.315735 3.240664 2.602306 12 1 0 2.076868 3.939502 2.315190 13 1 0 0.518320 3.658689 3.207863 14 6 0 1.633635 1.950900 2.787398 15 1 0 2.653044 1.634393 2.661110 16 1 0 1.039498 1.354680 3.461554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498277 0.000000 3 C 2.552061 2.786672 0.000000 4 C 1.543416 2.561956 1.493254 0.000000 5 H 1.099892 2.007840 3.210516 2.169289 0.000000 6 H 1.090881 2.202687 3.351981 2.177800 1.746708 7 H 2.182569 3.263321 2.045026 1.096238 2.288007 8 H 2.174611 3.333973 2.167971 1.092097 2.897451 9 H 3.491121 3.885022 1.103242 2.126067 4.102123 10 H 2.111330 1.105277 3.866179 3.475220 2.419897 11 C 3.295608 2.958208 2.107462 2.913486 4.285509 12 H 4.125942 3.558685 2.520380 3.679922 5.016721 13 H 3.593069 3.672732 2.279311 2.886207 4.622311 14 C 2.935515 2.326368 2.891999 3.204046 3.938921 15 H 3.618996 2.600598 3.665953 4.099795 4.493426 16 H 2.910211 2.682907 3.436665 3.322214 3.957782 6 7 8 9 10 6 H 0.000000 7 H 2.858914 0.000000 8 H 2.297900 1.737594 0.000000 9 H 4.183210 2.380675 2.435561 0.000000 10 H 2.387872 4.162104 4.106683 4.955822 0.000000 11 C 3.711103 3.879502 3.127066 2.639928 3.737832 12 H 4.677030 4.513168 4.017079 2.884499 4.359311 13 H 3.837269 3.826739 2.733233 2.440429 4.453022 14 C 3.144825 4.255223 3.446115 3.697847 2.769703 15 H 3.873244 5.094795 4.467363 4.514800 2.792794 16 H 2.728107 4.409475 3.290843 4.185775 2.882007 11 12 13 14 15 11 C 0.000000 12 H 1.072443 0.000000 13 H 1.085041 1.817909 0.000000 14 C 1.341198 2.091404 2.082609 0.000000 15 H 2.090924 2.401076 2.992283 1.074858 0.000000 16 H 2.090826 3.011908 2.375803 1.078408 1.822767 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 -1.390284 -0.656726 0.237574 2 6 0 -0.469864 -1.366465 -0.707906 3 6 0 -0.125552 1.396644 -0.597375 4 6 0 -1.198868 0.873527 0.299369 5 1 0 -2.359127 -0.880516 -0.232557 6 1 0 -1.446655 -1.072837 1.244398 7 1 0 -2.098732 1.386079 -0.060177 8 1 0 -1.083534 1.194305 1.336902 9 1 0 -0.019128 2.482649 -0.434866 10 1 0 -0.530995 -2.446453 -0.480908 11 6 0 1.681620 0.520530 0.041335 12 1 0 2.326184 0.834448 -0.756240 13 1 0 1.609415 1.217327 0.869934 14 6 0 1.541535 -0.786608 0.306997 15 1 0 2.090401 -1.505741 -0.273445 16 1 0 1.280646 -1.094670 1.306997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272676 3.2906678 2.2207940 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 220.7743223668 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) = -231.385003346 A.U. after 15 cycles Convg = 0.7612D-08 -V/T = 2.0015 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 -0.002213993 -0.004037975 -0.001207688 2 6 0.005654240 0.002288201 0.001673588 3 6 0.004787692 0.004093042 0.001381463 4 6 -0.002839057 0.001043289 -0.001095967 5 1 -0.002348570 0.001056016 0.001543391 6 1 0.000823835 0.000086884 -0.001984057 7 1 -0.000376543 -0.002164594 0.001028714 8 1 -0.000138233 0.000540047 -0.002224802 9 1 -0.001438095 -0.003020443 0.003477416 10 1 -0.001878855 0.001771029 0.003542232 11 6 0.006103414 0.013981760 0.010517961 12 1 -0.004623448 -0.001034002 -0.007791481 13 1 -0.004465964 0.001016543 -0.009006012 14 6 0.010332622 -0.007402375 0.017134169 15 1 -0.004408782 -0.003968142 -0.007994093 16 1 -0.002970264 -0.004249280 -0.008994835 ------------------------------------------------------------------- Cartesian Forces: Max 0.017134169 RMS 0.005347324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014251046 RMS 0.002895804 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.09828 -0.00010 0.00179 0.00397 0.00680 Eigenvalues --- 0.00906 0.01762 0.02273 0.02786 0.03329 Eigenvalues --- 0.03730 0.04040 0.04221 0.04396 0.04696 Eigenvalues --- 0.05087 0.05456 0.06235 0.09062 0.09671 Eigenvalues --- 0.09922 0.10077 0.11043 0.11273 0.12089 Eigenvalues --- 0.14333 0.16226 0.22750 0.28754 0.28834 Eigenvalues --- 0.29082 0.29351 0.29361 0.29479 0.29883 Eigenvalues --- 0.29904 0.30268 0.30646 0.31172 0.33381 Eigenvalues --- 0.35518 0.851151000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 A8 D41 1 0.65241 0.55274 -0.18341 -0.14569 -0.12426 D39 D24 A1 R14 A26 1 0.12098 0.10895 0.09184 -0.09136 -0.09030 RFO step: Lambda0=9.266376099D-06 Lambda=-9.77291575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.03712378 RMS(Int)= 0.00096275 Iteration 2 RMS(Cart)= 0.00083094 RMS(Int)= 0.00058296 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00058296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83133 0.00340 0.00000 0.01093 0.01109 2.84242 R2 2.91663 0.00080 0.00000 0.00286 0.00298 2.91962 R3 2.07849 -0.00100 0.00000 -0.00417 -0.00417 2.07433 R4 2.06147 -0.00181 0.00000 -0.00234 -0.00234 2.05913 R5 2.08867 -0.00157 0.00000 -0.00185 -0.00185 2.08682 R6 4.39620 -0.00367 0.00000 -0.09305 -0.09306 4.30314 R7 2.82184 0.00311 0.00000 0.00627 0.00622 2.82806 R8 2.08483 -0.00159 0.00000 -0.00168 -0.00168 2.08315 R9 3.98253 -0.00226 0.00000 -0.02455 -0.02464 3.95788 R10 2.07159 -0.00096 0.00000 -0.00152 -0.00152 2.07007 R11 2.06376 -0.00170 0.00000 -0.00168 -0.00168 2.06209 R12 2.02662 -0.00187 0.00000 -0.00438 -0.00438 2.02224 R13 2.05043 -0.00135 0.00000 -0.00287 -0.00287 2.04756 R14 2.53450 0.01425 0.00000 0.00753 0.00742 2.54192 R15 2.03119 -0.00207 0.00000 -0.00543 -0.00543 2.02575 R16 2.03790 -0.00164 0.00000 -0.00435 -0.00435 2.03355 A1 2.00285 -0.00123 0.00000 -0.00530 -0.00545 1.99741 A2 1.74672 0.00253 0.00000 0.01546 0.01550 1.76221 A3 2.01914 -0.00042 0.00000 -0.00183 -0.00183 2.01731 A4 1.90508 -0.00117 0.00000 0.00042 0.00045 1.90553 A5 1.92586 0.00104 0.00000 -0.00453 -0.00452 1.92133 A6 1.84561 -0.00071 0.00000 -0.00173 -0.00175 1.84386 A7 1.87474 -0.00181 0.00000 -0.00831 -0.00769 1.86705 A8 1.70901 0.00407 0.00000 0.02906 0.02904 1.73805 A9 1.77396 -0.00254 0.00000 -0.05457 -0.05447 1.71949 A10 1.90258 -0.00206 0.00000 -0.01106 -0.01075 1.89183 A11 1.86369 0.00411 0.00000 0.01970 0.01933 1.88301 A12 1.85653 -0.00133 0.00000 -0.01043 -0.01029 1.84624 A13 1.99592 -0.00081 0.00000 0.00392 0.00355 1.99947 A14 1.92691 -0.00082 0.00000 0.00144 0.00149 1.92840 A15 1.92022 0.00053 0.00000 -0.00462 -0.00450 1.91572 A16 1.80212 0.00179 0.00000 0.00511 0.00521 1.80732 A17 1.97330 -0.00002 0.00000 -0.00195 -0.00182 1.97147 A18 1.83480 -0.00064 0.00000 -0.00380 -0.00384 1.83096 A19 1.73991 -0.00341 0.00000 -0.03933 -0.03878 1.70113 A20 1.47807 -0.00464 0.00000 -0.07061 -0.06997 1.40811 A21 1.95587 -0.00151 0.00000 0.00709 0.00693 1.96280 A22 2.00419 -0.00096 0.00000 0.01301 0.00993 2.01411 A23 2.08905 0.00307 0.00000 0.01598 0.01498 2.10403 A24 2.05744 0.00271 0.00000 0.02453 0.02303 2.08047 A25 1.82019 -0.00205 0.00000 0.00064 0.00053 1.82072 A26 1.60996 -0.00351 0.00000 -0.04777 -0.04734 1.56262 A27 1.69529 -0.00407 0.00000 -0.05093 -0.05065 1.64464 A28 2.08490 0.00287 0.00000 0.01333 0.01216 2.09706 A29 2.07985 0.00245 0.00000 0.01294 0.01158 2.09144 A30 2.01880 -0.00093 0.00000 0.01923 0.01657 2.03537 D1 2.90380 -0.00126 0.00000 -0.05467 -0.05465 2.84915 D2 1.07295 0.00040 0.00000 -0.00477 -0.00477 1.06818 D3 -1.34303 -0.00163 0.00000 -0.04709 -0.04710 -1.39013 D4 3.10930 0.00003 0.00000 0.00281 0.00279 3.11209 D5 0.62986 -0.00113 0.00000 -0.04061 -0.04059 0.58928 D6 -1.20099 0.00053 0.00000 0.00930 0.00930 -1.19169 D7 0.00122 0.00035 0.00000 -0.00352 -0.00354 -0.00233 D8 2.02417 0.00155 0.00000 0.00643 0.00637 2.03055 D9 -2.24166 0.00060 0.00000 -0.00007 -0.00006 -2.24172 D10 -1.94232 -0.00135 0.00000 -0.01991 -0.01990 -1.96222 D11 0.08064 -0.00015 0.00000 -0.00997 -0.00998 0.07065 D12 2.09799 -0.00110 0.00000 -0.01646 -0.01642 2.08157 D13 2.31986 -0.00040 0.00000 -0.01551 -0.01551 2.30435 D14 -1.94037 0.00080 0.00000 -0.00556 -0.00559 -1.94596 D15 0.07698 -0.00015 0.00000 -0.01206 -0.01203 0.06496 D16 -1.24575 0.00002 0.00000 0.00185 0.00180 -1.24395 D17 2.92233 -0.00146 0.00000 0.00306 0.00353 2.92586 D18 0.89395 0.00046 0.00000 -0.00347 -0.00416 0.88978 D19 3.12273 0.00138 0.00000 0.01481 0.01505 3.13777 D20 1.00762 -0.00011 0.00000 0.01602 0.01678 1.02440 D21 -1.02076 0.00182 0.00000 0.00948 0.00908 -1.01167 D22 -3.07686 0.00100 0.00000 0.04803 0.04805 -3.02881 D23 1.11216 0.00125 0.00000 0.04082 0.04084 1.15301 D24 -0.86106 0.00100 0.00000 0.04324 0.04322 -0.81784 D25 -1.07782 0.00056 0.00000 0.04064 0.04063 -1.03719 D26 3.11120 0.00081 0.00000 0.03343 0.03342 -3.13856 D27 1.13798 0.00056 0.00000 0.03586 0.03580 1.17378 D28 2.98745 0.00005 0.00000 -0.03413 -0.03506 2.95239 D29 -1.30030 -0.00151 0.00000 -0.03021 -0.02969 -1.32999 D30 0.75877 -0.00064 0.00000 -0.03174 -0.03189 0.72687 D31 -1.26579 -0.00100 0.00000 -0.04246 -0.04329 -1.30909 D32 0.72964 -0.00256 0.00000 -0.03854 -0.03792 0.69172 D33 2.78871 -0.00169 0.00000 -0.04007 -0.04012 2.74858 D34 0.28161 0.00026 0.00000 0.01464 0.01455 0.29616 D35 2.04382 -0.00419 0.00000 -0.03766 -0.03789 2.00592 D36 -1.58226 0.00554 0.00000 0.07098 0.07128 -1.51098 D37 -1.74499 0.00392 0.00000 0.05068 0.05083 -1.69416 D38 0.01722 -0.00053 0.00000 -0.00162 -0.00160 0.01561 D39 2.67432 0.00920 0.00000 0.10702 0.10756 2.78189 D40 1.95399 -0.00503 0.00000 -0.05625 -0.05676 1.89723 D41 -2.56698 -0.00948 0.00000 -0.10855 -0.10920 -2.67618 D42 0.09012 0.00025 0.00000 0.00008 -0.00003 0.09009 Item Value Threshold Converged? Maximum Force 0.014251 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.183227 0.001800 NO RMS Displacement 0.037099 0.001200 NO Predicted change in Energy=-4.544277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506803 1.001547 1.027048 2 6 0 0.985495 0.923919 0.855377 3 6 0 -0.030297 3.515851 1.031873 4 6 0 -1.065415 2.438846 1.122619 5 1 0 -0.848917 0.543253 0.090118 6 1 0 -0.921429 0.385172 1.824223 7 1 0 -1.729459 2.649142 0.277160 8 1 0 -1.698696 2.530561 2.006519 9 1 0 -0.518386 4.484760 1.227243 10 1 0 1.285395 -0.109198 1.104793 11 6 0 1.328606 3.235947 2.600834 12 1 0 2.069369 3.933478 2.269339 13 1 0 0.503421 3.663850 3.157599 14 6 0 1.642361 1.940818 2.784038 15 1 0 2.644080 1.599943 2.612252 16 1 0 1.024488 1.324192 3.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504145 0.000000 3 C 2.559063 2.789461 0.000000 4 C 1.544995 2.563719 1.496544 0.000000 5 H 1.097686 2.023758 3.223876 2.169378 0.000000 6 H 1.089642 2.205736 3.350087 2.174984 1.742805 7 H 2.184442 3.268288 2.051323 1.095436 2.290219 8 H 2.172062 3.333363 2.168937 1.091209 2.888617 9 H 3.488980 3.883237 1.102354 2.120365 4.115553 10 H 2.109922 1.104300 3.857116 3.466865 2.451642 11 C 3.292122 2.917159 2.094422 2.924350 4.277371 12 H 4.095872 3.497359 2.472718 3.657289 4.975844 13 H 3.556354 3.611072 2.196695 2.846581 4.579998 14 C 2.930554 2.277123 2.889393 3.215648 3.926431 15 H 3.577571 2.508889 3.649739 4.084498 4.436078 16 H 2.853650 2.589380 3.404013 3.295077 3.894007 6 7 8 9 10 6 H 0.000000 7 H 2.858649 0.000000 8 H 2.289119 1.733694 0.000000 9 H 4.162385 2.395589 2.412322 0.000000 10 H 2.373195 4.169264 4.084878 4.936909 0.000000 11 C 3.713852 3.885301 3.164701 2.618715 3.664696 12 H 4.661918 4.477655 4.029338 2.843652 4.279487 13 H 3.815470 3.783162 2.731052 2.333293 4.365934 14 C 3.148698 4.260907 3.480659 3.682944 2.673921 15 H 3.848313 5.067674 4.482484 4.499068 2.653229 16 H 2.682094 4.378963 3.293962 4.141093 2.729844 11 12 13 14 15 11 C 0.000000 12 H 1.070126 0.000000 13 H 1.083521 1.820411 0.000000 14 C 1.345126 2.101890 2.098945 0.000000 15 H 2.099312 2.427605 3.023166 1.071983 0.000000 16 H 2.099393 3.034613 2.410583 1.076108 1.827799 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 -1.373951 -0.696945 0.217283 2 6 0 -0.389325 -1.371580 -0.698047 3 6 0 -0.148065 1.404737 -0.575772 4 6 0 -1.238008 0.840749 0.280723 5 1 0 -2.322999 -0.955258 -0.270055 6 1 0 -1.438967 -1.108694 1.224038 7 1 0 -2.143072 1.321956 -0.105644 8 1 0 -1.171310 1.162645 1.321238 9 1 0 -0.064401 2.483812 -0.366531 10 1 0 -0.380529 -2.442568 -0.429001 11 6 0 1.663784 0.560955 0.050197 12 1 0 2.265915 0.903653 -0.765380 13 1 0 1.516695 1.275239 0.851559 14 6 0 1.554450 -0.753441 0.314343 15 1 0 2.083243 -1.468708 -0.283921 16 1 0 1.242118 -1.078930 1.291335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453151 3.3317533 2.2268500 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 221.2920076401 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) = -231.389369978 A.U. after 15 cycles Convg = 0.7461D-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 -0.000941433 -0.002139313 -0.000397476 2 6 0.002987385 0.000708054 -0.000554699 3 6 0.000592713 0.002257942 -0.000811355 4 6 -0.001568093 0.000301355 0.000089582 5 1 -0.001166162 0.000684404 0.000712046 6 1 0.000407372 0.000114486 -0.000951174 7 1 0.000204431 -0.001101758 0.000328876 8 1 -0.000205882 0.000385350 -0.001463449 9 1 -0.000944336 -0.001680686 0.002014576 10 1 -0.001227090 0.000943011 0.002234947 11 6 0.004742651 0.007322125 0.005407784 12 1 -0.001729968 -0.001186137 -0.003844400 13 1 -0.002132514 0.000306255 -0.003768724 14 6 0.004726680 -0.002315632 0.010082946 15 1 -0.002041132 -0.001885451 -0.003890345 16 1 -0.001704622 -0.002714006 -0.005189135 ------------------------------------------------------------------- Cartesian Forces: Max 0.010082946 RMS 0.002810319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006518777 RMS 0.001399129 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.09793 -0.00026 0.00140 0.00425 0.00601 Eigenvalues --- 0.00995 0.01767 0.02296 0.02810 0.03182 Eigenvalues --- 0.03947 0.04135 0.04285 0.04410 0.04701 Eigenvalues --- 0.05093 0.05430 0.06218 0.09024 0.09646 Eigenvalues --- 0.09859 0.10071 0.11018 0.11239 0.12070 Eigenvalues --- 0.14184 0.16063 0.22721 0.28749 0.28821 Eigenvalues --- 0.29080 0.29351 0.29359 0.29477 0.29880 Eigenvalues --- 0.29902 0.30252 0.30653 0.31149 0.33358 Eigenvalues --- 0.35504 0.850371000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 A8 1 0.64962 0.53065 -0.18221 -0.14184 -0.14007 D39 D24 D22 A26 D33 1 0.13828 0.11694 0.09703 -0.09681 -0.09485 RFO step: Lambda0=3.665692134D-05 Lambda=-3.22108783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.03136917 RMS(Int)= 0.00055531 Iteration 2 RMS(Cart)= 0.00067460 RMS(Int)= 0.00022364 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84242 0.00179 0.00000 0.00742 0.00749 2.84991 R2 2.91962 0.00038 0.00000 0.00141 0.00140 2.92101 R3 2.07433 -0.00053 0.00000 -0.00201 -0.00201 2.07231 R4 2.05913 -0.00092 0.00000 -0.00139 -0.00139 2.05773 R5 2.08682 -0.00071 0.00000 -0.00110 -0.00110 2.08573 R6 4.30314 -0.00112 0.00000 -0.04351 -0.04347 4.25967 R7 2.82806 0.00139 0.00000 -0.00551 -0.00559 2.82247 R8 2.08315 -0.00070 0.00000 -0.00149 -0.00149 2.08165 R9 3.95788 0.00096 0.00000 0.01959 0.01955 3.97743 R10 2.07007 -0.00059 0.00000 0.00082 0.00082 2.07090 R11 2.06209 -0.00103 0.00000 -0.00047 -0.00047 2.06162 R12 2.02224 -0.00078 0.00000 -0.00173 -0.00173 2.02052 R13 2.04756 -0.00019 0.00000 0.00161 0.00161 2.04917 R14 2.54192 0.00652 0.00000 0.00345 0.00348 2.54540 R15 2.02575 -0.00068 0.00000 -0.00019 -0.00019 2.02557 R16 2.03355 -0.00050 0.00000 -0.00123 -0.00123 2.03232 A1 1.99741 -0.00039 0.00000 -0.00437 -0.00476 1.99265 A2 1.76221 0.00114 0.00000 0.00863 0.00874 1.77096 A3 2.01731 -0.00016 0.00000 0.00122 0.00132 2.01863 A4 1.90553 -0.00064 0.00000 -0.00176 -0.00160 1.90393 A5 1.92133 0.00032 0.00000 -0.00393 -0.00387 1.91746 A6 1.84386 -0.00026 0.00000 0.00172 0.00166 1.84552 A7 1.86705 -0.00102 0.00000 -0.00443 -0.00511 1.86194 A8 1.73805 0.00191 0.00000 -0.00574 -0.00622 1.73183 A9 1.71949 -0.00141 0.00000 -0.06440 -0.06443 1.65506 A10 1.89183 -0.00107 0.00000 0.00424 0.00355 1.89538 A11 1.88301 0.00210 0.00000 0.01769 0.01683 1.89985 A12 1.84624 -0.00059 0.00000 0.03882 0.03868 1.88492 A13 1.99947 -0.00049 0.00000 0.00611 0.00555 2.00501 A14 1.92840 -0.00043 0.00000 0.00146 0.00168 1.93007 A15 1.91572 0.00039 0.00000 0.00073 0.00083 1.91655 A16 1.80732 0.00079 0.00000 -0.00520 -0.00505 1.80227 A17 1.97147 0.00005 0.00000 -0.00202 -0.00182 1.96965 A18 1.83096 -0.00031 0.00000 -0.00202 -0.00210 1.82886 A19 1.70113 -0.00088 0.00000 -0.00344 -0.00329 1.69784 A20 1.40811 -0.00189 0.00000 -0.03240 -0.03212 1.37599 A21 1.96280 -0.00125 0.00000 0.00409 0.00366 1.96646 A22 2.01411 -0.00015 0.00000 0.00228 0.00200 2.01611 A23 2.10403 0.00106 0.00000 0.00405 0.00409 2.10812 A24 2.08047 0.00077 0.00000 0.00654 0.00630 2.08678 A25 1.82072 -0.00065 0.00000 -0.00912 -0.00947 1.81125 A26 1.56262 -0.00182 0.00000 -0.01097 -0.01081 1.55181 A27 1.64464 -0.00249 0.00000 0.01049 0.01057 1.65521 A28 2.09706 0.00109 0.00000 -0.00224 -0.00227 2.09479 A29 2.09144 0.00135 0.00000 0.00276 0.00277 2.09420 A30 2.03537 -0.00070 0.00000 0.00310 0.00310 2.03847 D1 2.84915 -0.00083 0.00000 -0.02513 -0.02523 2.82392 D2 1.06818 0.00025 0.00000 0.04698 0.04681 1.11499 D3 -1.39013 -0.00108 0.00000 -0.02392 -0.02396 -1.41410 D4 3.11209 0.00001 0.00000 0.04818 0.04808 -3.12302 D5 0.58928 -0.00076 0.00000 -0.01615 -0.01610 0.57318 D6 -1.19169 0.00033 0.00000 0.05596 0.05594 -1.13574 D7 -0.00233 0.00017 0.00000 -0.05738 -0.05735 -0.05968 D8 2.03055 0.00056 0.00000 -0.05905 -0.05904 1.97150 D9 -2.24172 0.00016 0.00000 -0.06024 -0.06014 -2.30186 D10 -1.96222 -0.00061 0.00000 -0.06445 -0.06445 -2.02667 D11 0.07065 -0.00022 0.00000 -0.06613 -0.06614 0.00452 D12 2.08157 -0.00062 0.00000 -0.06731 -0.06723 2.01434 D13 2.30435 -0.00011 0.00000 -0.06332 -0.06337 2.24098 D14 -1.94596 0.00027 0.00000 -0.06499 -0.06506 -2.01102 D15 0.06496 -0.00012 0.00000 -0.06618 -0.06616 -0.00120 D16 -1.24395 -0.00020 0.00000 -0.03642 -0.03603 -1.27998 D17 2.92586 -0.00071 0.00000 -0.02955 -0.02933 2.89653 D18 0.88978 0.00020 0.00000 -0.03209 -0.03182 0.85796 D19 3.13777 0.00077 0.00000 -0.01577 -0.01590 3.12187 D20 1.02440 0.00025 0.00000 -0.00891 -0.00921 1.01520 D21 -1.01167 0.00117 0.00000 -0.01145 -0.01169 -1.02337 D22 -3.02881 0.00051 0.00000 0.01202 0.01215 -3.01666 D23 1.15301 0.00078 0.00000 0.01038 0.01046 1.16347 D24 -0.81784 0.00068 0.00000 0.01656 0.01653 -0.80131 D25 -1.03719 0.00035 0.00000 0.06847 0.06863 -0.96856 D26 -3.13856 0.00062 0.00000 0.06682 0.06694 -3.07162 D27 1.17378 0.00052 0.00000 0.07300 0.07301 1.24679 D28 2.95239 -0.00045 0.00000 -0.05204 -0.05247 2.89992 D29 -1.32999 -0.00063 0.00000 -0.05155 -0.05188 -1.38188 D30 0.72687 -0.00056 0.00000 -0.05668 -0.05703 0.66984 D31 -1.30909 -0.00099 0.00000 -0.01962 -0.01945 -1.32853 D32 0.69172 -0.00117 0.00000 -0.01912 -0.01886 0.67286 D33 2.74858 -0.00110 0.00000 -0.02425 -0.02401 2.72457 D34 0.29616 0.00038 0.00000 0.04016 0.04000 0.33615 D35 2.00592 -0.00185 0.00000 0.02050 0.02043 2.02635 D36 -1.51098 0.00330 0.00000 0.03219 0.03219 -1.47880 D37 -1.69416 0.00185 0.00000 0.03855 0.03850 -1.65566 D38 0.01561 -0.00037 0.00000 0.01890 0.01893 0.03454 D39 2.78189 0.00478 0.00000 0.03058 0.03069 2.81258 D40 1.89723 -0.00232 0.00000 0.00566 0.00546 1.90269 D41 -2.67618 -0.00455 0.00000 -0.01400 -0.01411 -2.69029 D42 0.09009 0.00060 0.00000 -0.00231 -0.00235 0.08774 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.090884 0.001800 NO RMS Displacement 0.031391 0.001200 NO Predicted change in Energy=-9.354795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500720 1.009374 1.037570 2 6 0 0.994262 0.952606 0.847338 3 6 0 -0.055091 3.531969 1.061205 4 6 0 -1.075532 2.442421 1.110086 5 1 0 -0.855861 0.526590 0.119216 6 1 0 -0.894777 0.410766 1.857388 7 1 0 -1.706095 2.649227 0.237988 8 1 0 -1.746789 2.528684 1.965754 9 1 0 -0.558653 4.493582 1.248736 10 1 0 1.312569 -0.062831 1.140194 11 6 0 1.346435 3.220755 2.600330 12 1 0 2.087722 3.906657 2.249263 13 1 0 0.524178 3.663411 3.151527 14 6 0 1.641274 1.918584 2.778483 15 1 0 2.636835 1.564587 2.598251 16 1 0 1.014056 1.305699 3.401039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508106 0.000000 3 C 2.561764 2.792848 0.000000 4 C 1.545733 2.563715 1.493588 0.000000 5 H 1.096622 2.033374 3.249751 2.168060 0.000000 6 H 1.088905 2.209584 3.328797 2.172269 1.742462 7 H 2.186637 3.246808 2.045173 1.095871 2.289671 8 H 2.173135 3.353840 2.164863 1.090961 2.865630 9 H 3.491082 3.887310 1.101563 2.119823 4.135357 10 H 2.109069 1.103719 3.846989 3.461245 2.468178 11 C 3.277867 2.888167 2.104765 2.948314 4.273706 12 H 4.069703 3.447821 2.478613 3.667136 4.962523 13 H 3.544452 3.588695 2.173079 2.866595 4.575922 14 C 2.906129 2.254121 2.903397 3.230943 3.904489 15 H 3.547991 2.477551 3.671453 4.094740 4.407037 16 H 2.822825 2.578072 3.402084 3.302572 3.856678 6 7 8 9 10 6 H 0.000000 7 H 2.879479 0.000000 8 H 2.285441 1.732444 0.000000 9 H 4.141597 2.395805 2.405537 0.000000 10 H 2.368763 4.157110 4.093552 4.926881 0.000000 11 C 3.670290 3.901954 3.232598 2.660124 3.593755 12 H 4.611954 4.474305 4.084442 2.889435 4.193773 13 H 3.777291 3.806757 2.801956 2.341435 4.307191 14 C 3.090872 4.265307 3.537192 3.716238 2.591919 15 H 3.788465 5.060467 4.532736 4.539972 2.555015 16 H 2.612931 4.382828 3.343352 4.155529 2.659587 11 12 13 14 15 11 C 0.000000 12 H 1.069213 0.000000 13 H 1.084375 1.821515 0.000000 14 C 1.346966 2.105190 2.105110 0.000000 15 H 2.099530 2.430763 3.028943 1.071885 0.000000 16 H 2.102153 3.040448 2.420959 1.075456 1.828907 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 -1.324462 -0.764336 0.217417 2 6 0 -0.305017 -1.370525 -0.714062 3 6 0 -0.218080 1.415983 -0.547280 4 6 0 -1.296281 0.780321 0.267718 5 1 0 -2.263681 -1.091000 -0.244900 6 1 0 -1.337328 -1.167269 1.228948 7 1 0 -2.214560 1.196630 -0.161681 8 1 0 -1.296906 1.116530 1.305581 9 1 0 -0.210263 2.497328 -0.337346 10 1 0 -0.196937 -2.428841 -0.419986 11 6 0 1.639622 0.624726 0.046766 12 1 0 2.211554 0.985272 -0.781556 13 1 0 1.456032 1.344895 0.836399 14 6 0 1.578918 -0.692547 0.321405 15 1 0 2.133063 -1.390622 -0.274038 16 1 0 1.270826 -1.024656 1.296796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454482 3.3449416 2.2289132 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 221.4123502608 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) = -231.390206253 A.U. after 15 cycles Convg = 0.5996D-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 -0.000711294 -0.001374189 -0.000508197 2 6 0.002556329 0.000040615 0.000136745 3 6 0.000397783 0.002208081 -0.001934586 4 6 -0.001613005 0.000114742 0.000463303 5 1 -0.000891120 0.000540676 0.000602179 6 1 0.000366779 -0.000032326 -0.000640705 7 1 0.000354386 -0.000878905 0.000137944 8 1 -0.000261661 0.000301926 -0.001221459 9 1 -0.000667125 -0.001275330 0.002182035 10 1 -0.001085713 0.000379466 0.000816998 11 6 0.003347237 0.004631284 0.004046127 12 1 -0.001242330 -0.000895638 -0.003111425 13 1 -0.001426447 0.000181248 -0.002662272 14 6 0.003814353 -0.000459073 0.008964255 15 1 -0.001725792 -0.001515891 -0.003183446 16 1 -0.001212380 -0.001966685 -0.004087495 ------------------------------------------------------------------- Cartesian Forces: Max 0.008964255 RMS 0.002221956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004298915 RMS 0.001030716 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.09748 -0.00105 0.00343 0.00529 0.00692 Eigenvalues --- 0.00986 0.01780 0.02293 0.02909 0.03228 Eigenvalues --- 0.03890 0.04116 0.04199 0.04387 0.04715 Eigenvalues --- 0.05093 0.05424 0.06216 0.08992 0.09634 Eigenvalues --- 0.09837 0.10069 0.11003 0.11222 0.12058 Eigenvalues --- 0.14143 0.15941 0.22692 0.28746 0.28813 Eigenvalues --- 0.29080 0.29351 0.29362 0.29477 0.29877 Eigenvalues --- 0.29902 0.30238 0.30651 0.31143 0.33345 Eigenvalues --- 0.35497 0.850201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.65137 0.52403 -0.18076 -0.14509 0.14196 A8 D24 D33 D31 D22 1 -0.13728 0.11907 -0.10029 -0.09884 0.09849 RFO step: Lambda0=5.514640598D-05 Lambda=-2.13914713D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02780585 RMS(Int)= 0.00054785 Iteration 2 RMS(Cart)= 0.00061771 RMS(Int)= 0.00010620 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84991 0.00153 0.00000 0.00333 0.00337 2.85328 R2 2.92101 0.00048 0.00000 0.00035 0.00038 2.92140 R3 2.07231 -0.00045 0.00000 -0.00300 -0.00300 2.06932 R4 2.05773 -0.00060 0.00000 -0.00009 -0.00009 2.05764 R5 2.08573 -0.00045 0.00000 -0.00029 -0.00029 2.08544 R6 4.25967 -0.00008 0.00000 -0.00018 -0.00012 4.25955 R7 2.82247 0.00133 0.00000 0.00149 0.00148 2.82395 R8 2.08165 -0.00044 0.00000 -0.00073 -0.00073 2.08092 R9 3.97743 0.00105 0.00000 -0.05330 -0.05338 3.92405 R10 2.07090 -0.00048 0.00000 0.00211 0.00211 2.07301 R11 2.06162 -0.00077 0.00000 -0.00099 -0.00099 2.06062 R12 2.02052 -0.00041 0.00000 0.00033 0.00033 2.02085 R13 2.04917 -0.00020 0.00000 0.00155 0.00155 2.05073 R14 2.54540 0.00430 0.00000 0.00332 0.00327 2.54867 R15 2.02557 -0.00057 0.00000 -0.00139 -0.00139 2.02418 R16 2.03232 -0.00054 0.00000 -0.00195 -0.00195 2.03037 A1 1.99265 -0.00003 0.00000 -0.00520 -0.00538 1.98727 A2 1.77096 0.00089 0.00000 0.02204 0.02214 1.79309 A3 2.01863 -0.00039 0.00000 -0.01402 -0.01406 2.00456 A4 1.90393 -0.00066 0.00000 0.00197 0.00195 1.90589 A5 1.91746 0.00033 0.00000 0.00079 0.00070 1.91816 A6 1.84552 -0.00017 0.00000 -0.00282 -0.00275 1.84276 A7 1.86194 -0.00073 0.00000 0.00088 0.00093 1.86287 A8 1.73183 0.00133 0.00000 -0.00302 -0.00317 1.72866 A9 1.65506 -0.00044 0.00000 0.01681 0.01683 1.67189 A10 1.89538 -0.00069 0.00000 -0.00155 -0.00127 1.89411 A11 1.89985 0.00136 0.00000 0.02499 0.02487 1.92472 A12 1.88492 -0.00066 0.00000 -0.02644 -0.02633 1.85859 A13 2.00501 -0.00052 0.00000 0.00129 0.00097 2.00599 A14 1.93007 -0.00026 0.00000 -0.00592 -0.00593 1.92414 A15 1.91655 0.00027 0.00000 0.00246 0.00232 1.91887 A16 1.80227 0.00049 0.00000 -0.02056 -0.02056 1.78171 A17 1.96965 0.00025 0.00000 0.01987 0.01992 1.98957 A18 1.82886 -0.00023 0.00000 0.00080 0.00090 1.82976 A19 1.69784 -0.00092 0.00000 -0.00044 -0.00033 1.69751 A20 1.37599 -0.00140 0.00000 -0.01093 -0.01078 1.36521 A21 1.96646 -0.00051 0.00000 0.00422 0.00390 1.97036 A22 2.01611 -0.00005 0.00000 0.00482 0.00478 2.02089 A23 2.10812 0.00071 0.00000 -0.00233 -0.00226 2.10586 A24 2.08678 0.00043 0.00000 0.00056 0.00052 2.08730 A25 1.81125 -0.00069 0.00000 -0.00854 -0.00866 1.80260 A26 1.55181 -0.00152 0.00000 -0.02332 -0.02319 1.52862 A27 1.65521 -0.00173 0.00000 -0.00874 -0.00863 1.64658 A28 2.09479 0.00095 0.00000 0.00518 0.00486 2.09965 A29 2.09420 0.00099 0.00000 0.00752 0.00727 2.10147 A30 2.03847 -0.00058 0.00000 0.00147 0.00111 2.03958 D1 2.82392 -0.00014 0.00000 0.02482 0.02484 2.84875 D2 1.11499 0.00005 0.00000 0.00773 0.00777 1.12276 D3 -1.41410 -0.00039 0.00000 0.03819 0.03822 -1.37587 D4 -3.12302 -0.00020 0.00000 0.02110 0.02116 -3.10186 D5 0.57318 -0.00022 0.00000 0.04230 0.04223 0.61541 D6 -1.13574 -0.00003 0.00000 0.02521 0.02517 -1.11058 D7 -0.05968 0.00034 0.00000 -0.02883 -0.02877 -0.08845 D8 1.97150 0.00045 0.00000 -0.05846 -0.05841 1.91309 D9 -2.30186 0.00018 0.00000 -0.05945 -0.05938 -2.36124 D10 -2.02667 -0.00033 0.00000 -0.05431 -0.05428 -2.08095 D11 0.00452 -0.00022 0.00000 -0.08393 -0.08392 -0.07941 D12 2.01434 -0.00049 0.00000 -0.08493 -0.08489 1.92945 D13 2.24098 0.00007 0.00000 -0.05247 -0.05247 2.18851 D14 -2.01102 0.00017 0.00000 -0.08210 -0.08211 -2.09313 D15 -0.00120 -0.00009 0.00000 -0.08310 -0.08308 -0.08428 D16 -1.27998 -0.00002 0.00000 -0.01868 -0.01856 -1.29854 D17 2.89653 -0.00050 0.00000 -0.01661 -0.01659 2.87993 D18 0.85796 0.00026 0.00000 -0.01591 -0.01593 0.84203 D19 3.12187 0.00063 0.00000 -0.02248 -0.02238 3.09949 D20 1.01520 0.00016 0.00000 -0.02041 -0.02042 0.99478 D21 -1.02337 0.00091 0.00000 -0.01971 -0.01975 -1.04312 D22 -3.01666 0.00068 0.00000 0.04932 0.04931 -2.96734 D23 1.16347 0.00095 0.00000 0.06981 0.06972 1.23319 D24 -0.80131 0.00084 0.00000 0.07173 0.07181 -0.72951 D25 -0.96856 0.00026 0.00000 0.03077 0.03088 -0.93768 D26 -3.07162 0.00054 0.00000 0.05126 0.05128 -3.02033 D27 1.24679 0.00042 0.00000 0.05318 0.05337 1.30016 D28 2.89992 -0.00046 0.00000 -0.03951 -0.03948 2.86044 D29 -1.38188 -0.00044 0.00000 -0.03507 -0.03504 -1.41692 D30 0.66984 -0.00048 0.00000 -0.03851 -0.03848 0.63135 D31 -1.32853 -0.00090 0.00000 -0.04241 -0.04249 -1.37102 D32 0.67286 -0.00088 0.00000 -0.03797 -0.03805 0.63481 D33 2.72457 -0.00093 0.00000 -0.04141 -0.04149 2.68308 D34 0.33615 0.00032 0.00000 0.02807 0.02800 0.36416 D35 2.02635 -0.00162 0.00000 -0.00344 -0.00352 2.02283 D36 -1.47880 0.00249 0.00000 0.04137 0.04140 -1.43739 D37 -1.65566 0.00149 0.00000 0.02683 0.02682 -1.62884 D38 0.03454 -0.00045 0.00000 -0.00469 -0.00471 0.02983 D39 2.81258 0.00366 0.00000 0.04012 0.04022 2.85279 D40 1.90269 -0.00151 0.00000 0.01733 0.01724 1.91994 D41 -2.69029 -0.00345 0.00000 -0.01418 -0.01428 -2.70458 D42 0.08774 0.00066 0.00000 0.03062 0.03065 0.11839 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.136964 0.001800 NO RMS Displacement 0.027783 0.001200 NO Predicted change in Energy=-7.410255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499127 1.007153 1.042531 2 6 0 0.997604 0.959421 0.849436 3 6 0 -0.055160 3.531340 1.090624 4 6 0 -1.075827 2.439982 1.108390 5 1 0 -0.874656 0.508832 0.142667 6 1 0 -0.871549 0.418848 1.879673 7 1 0 -1.659110 2.656312 0.204861 8 1 0 -1.791571 2.515548 1.927565 9 1 0 -0.557362 4.483816 1.321214 10 1 0 1.320737 -0.060112 1.121461 11 6 0 1.349398 3.227599 2.589589 12 1 0 2.093073 3.899167 2.216052 13 1 0 0.533625 3.685221 3.139818 14 6 0 1.635447 1.924036 2.784233 15 1 0 2.621497 1.552520 2.591773 16 1 0 0.996791 1.312398 3.394482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509890 0.000000 3 C 2.563385 2.789489 0.000000 4 C 1.545937 2.560905 1.494369 0.000000 5 H 1.095035 2.051319 3.271964 2.168509 0.000000 6 H 1.088856 2.201668 3.313110 2.172922 1.739338 7 H 2.183341 3.217615 2.030495 1.096987 2.287117 8 H 2.174616 3.370963 2.178859 1.090435 2.837869 9 H 3.488301 3.880960 1.101176 2.119282 4.158142 10 H 2.111206 1.103568 3.846112 3.463259 2.470119 11 C 3.277318 2.880368 2.076520 2.948899 4.280833 12 H 4.057141 3.421957 2.452914 3.660336 4.959910 13 H 3.554889 3.590419 2.137648 2.875353 4.588639 14 C 2.903550 2.254055 2.882688 3.228879 3.909129 15 H 3.526453 2.454492 3.651529 4.081448 4.394370 16 H 2.804036 2.569407 3.367205 3.285332 3.836969 6 7 8 9 10 6 H 0.000000 7 H 2.903703 0.000000 8 H 2.290172 1.733513 0.000000 9 H 4.115162 2.408291 2.401044 0.000000 10 H 2.368629 4.135046 4.119502 4.920817 0.000000 11 C 3.650434 3.881290 3.288005 2.612008 3.600731 12 H 4.584185 4.434913 4.133774 2.857859 4.179775 13 H 3.772489 3.805353 2.871276 2.266126 4.326757 14 C 3.060857 4.247763 3.581651 3.674413 2.607814 15 H 3.740811 5.023873 4.565498 4.506879 2.540546 16 H 2.565886 4.362751 3.372592 4.095330 2.674948 11 12 13 14 15 11 C 0.000000 12 H 1.069386 0.000000 13 H 1.085198 1.825102 0.000000 14 C 1.348699 2.105563 2.107659 0.000000 15 H 2.103362 2.434573 3.034465 1.071148 0.000000 16 H 2.107174 3.046622 2.430980 1.074424 1.828024 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 -1.336451 -0.746193 0.216742 2 6 0 -0.320539 -1.364832 -0.713299 3 6 0 -0.179321 1.415171 -0.531924 4 6 0 -1.289139 0.798515 0.256226 5 1 0 -2.288829 -1.066286 -0.218710 6 1 0 -1.330248 -1.143263 1.230598 7 1 0 -2.177748 1.218097 -0.231324 8 1 0 -1.346484 1.146128 1.288179 9 1 0 -0.132538 2.488360 -0.289718 10 1 0 -0.239928 -2.429194 -0.433129 11 6 0 1.645038 0.602548 0.036663 12 1 0 2.210539 0.936162 -0.807432 13 1 0 1.478880 1.340238 0.815033 14 6 0 1.564465 -0.710257 0.335059 15 1 0 2.090119 -1.432182 -0.256439 16 1 0 1.231924 -1.027778 1.306133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633013 3.3585383 2.2352505 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 221.6933522709 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) = -231.390749394 A.U. after 15 cycles Convg = 0.4366D-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 0.000307129 -0.000588042 0.001292230 2 6 0.001471100 -0.000162837 -0.002394972 3 6 -0.000765243 0.001721535 -0.000254775 4 6 -0.001549855 -0.000377128 -0.000209183 5 1 0.000109275 0.000258587 -0.000091298 6 1 -0.000403367 0.000129173 -0.000607232 7 1 0.000245140 -0.000905849 0.000175100 8 1 0.000285991 0.000583305 -0.000801681 9 1 -0.000585627 -0.000888639 0.000712210 10 1 -0.001149153 0.000337273 0.001499264 11 6 0.003162010 0.003433140 0.002511022 12 1 -0.000927266 -0.000857103 -0.001417170 13 1 -0.000644698 -0.000037782 -0.001630530 14 6 0.002348661 -0.000490502 0.005699534 15 1 -0.000828611 -0.000860008 -0.002021408 16 1 -0.001075487 -0.001295122 -0.002461110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699534 RMS 0.001524695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002872557 RMS 0.000693683 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.09718 -0.00206 0.00343 0.00636 0.00874 Eigenvalues --- 0.00974 0.01786 0.02290 0.02899 0.03193 Eigenvalues --- 0.03874 0.04141 0.04260 0.04405 0.04710 Eigenvalues --- 0.05104 0.05429 0.06212 0.08976 0.09622 Eigenvalues --- 0.09827 0.10068 0.10990 0.11207 0.12053 Eigenvalues --- 0.14168 0.15894 0.22661 0.28744 0.28806 Eigenvalues --- 0.29079 0.29351 0.29362 0.29477 0.29875 Eigenvalues --- 0.29912 0.30226 0.30651 0.31131 0.33333 Eigenvalues --- 0.35489 0.849541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.64767 0.52380 -0.17987 -0.14641 0.14550 A8 D24 D33 D22 D31 1 -0.13617 0.12673 -0.10329 0.10302 -0.10252 RFO step: Lambda0=5.946670996D-05 Lambda=-2.26446610D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02964763 RMS(Int)= 0.00061422 Iteration 2 RMS(Cart)= 0.00077073 RMS(Int)= 0.00029946 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 0.00051 0.00000 0.00516 0.00520 2.85848 R2 2.92140 0.00009 0.00000 -0.00050 -0.00052 2.92088 R3 2.06932 -0.00008 0.00000 0.00094 0.00094 2.07026 R4 2.05764 -0.00040 0.00000 -0.00107 -0.00107 2.05657 R5 2.08544 -0.00028 0.00000 -0.00075 -0.00075 2.08469 R6 4.25955 0.00030 0.00000 -0.02672 -0.02666 4.23289 R7 2.82395 0.00082 0.00000 -0.00574 -0.00579 2.81816 R8 2.08092 -0.00035 0.00000 -0.00217 -0.00217 2.07875 R9 3.92405 0.00163 0.00000 -0.00012 -0.00017 3.92388 R10 2.07301 -0.00045 0.00000 -0.00023 -0.00023 2.07277 R11 2.06062 -0.00075 0.00000 -0.00109 -0.00109 2.05954 R12 2.02085 -0.00069 0.00000 -0.00190 -0.00190 2.01894 R13 2.05073 -0.00036 0.00000 0.00171 0.00171 2.05243 R14 2.54867 0.00287 0.00000 0.00494 0.00496 2.55363 R15 2.02418 -0.00010 0.00000 0.00087 0.00087 2.02505 R16 2.03037 -0.00002 0.00000 -0.00048 -0.00048 2.02988 A1 1.98727 0.00043 0.00000 -0.00154 -0.00213 1.98515 A2 1.79309 -0.00026 0.00000 -0.00444 -0.00425 1.78884 A3 2.00456 0.00028 0.00000 0.01095 0.01112 2.01569 A4 1.90589 -0.00012 0.00000 -0.00388 -0.00373 1.90216 A5 1.91816 -0.00039 0.00000 -0.00292 -0.00277 1.91539 A6 1.84276 0.00003 0.00000 0.00118 0.00110 1.84386 A7 1.86287 -0.00078 0.00000 -0.00980 -0.01047 1.85239 A8 1.72866 0.00038 0.00000 -0.01223 -0.01286 1.71580 A9 1.67189 -0.00069 0.00000 -0.05488 -0.05504 1.61685 A10 1.89411 -0.00056 0.00000 0.00617 0.00498 1.89909 A11 1.92472 0.00088 0.00000 0.02223 0.02102 1.94574 A12 1.85859 0.00013 0.00000 0.04723 0.04682 1.90541 A13 2.00599 -0.00034 0.00000 0.00145 0.00074 2.00672 A14 1.92414 -0.00044 0.00000 -0.00073 -0.00050 1.92364 A15 1.91887 0.00051 0.00000 0.00525 0.00542 1.92429 A16 1.78171 0.00060 0.00000 -0.00196 -0.00180 1.77991 A17 1.98957 -0.00026 0.00000 -0.00455 -0.00426 1.98531 A18 1.82976 -0.00009 0.00000 -0.00017 -0.00026 1.82950 A19 1.69751 -0.00007 0.00000 0.00361 0.00373 1.70124 A20 1.36521 -0.00067 0.00000 -0.02338 -0.02310 1.34211 A21 1.97036 -0.00088 0.00000 0.00764 0.00710 1.97746 A22 2.02089 0.00000 0.00000 -0.00091 -0.00095 2.01994 A23 2.10586 0.00050 0.00000 0.00242 0.00255 2.10841 A24 2.08730 0.00012 0.00000 0.00220 0.00210 2.08940 A25 1.80260 0.00009 0.00000 -0.01610 -0.01642 1.78618 A26 1.52862 -0.00110 0.00000 -0.00733 -0.00724 1.52138 A27 1.64658 -0.00127 0.00000 0.02398 0.02405 1.67063 A28 2.09965 0.00060 0.00000 -0.00432 -0.00431 2.09533 A29 2.10147 0.00032 0.00000 0.00060 0.00060 2.10208 A30 2.03958 -0.00023 0.00000 0.00378 0.00378 2.04336 D1 2.84875 -0.00050 0.00000 -0.01520 -0.01525 2.83350 D2 1.12276 0.00027 0.00000 0.04930 0.04914 1.17191 D3 -1.37587 -0.00059 0.00000 -0.02336 -0.02336 -1.39924 D4 -3.10186 0.00018 0.00000 0.04114 0.04103 -3.06083 D5 0.61541 -0.00059 0.00000 -0.01968 -0.01959 0.59583 D6 -1.11058 0.00018 0.00000 0.04482 0.04481 -1.06577 D7 -0.08845 -0.00030 0.00000 -0.06805 -0.06795 -0.15640 D8 1.91309 -0.00005 0.00000 -0.07014 -0.07011 1.84298 D9 -2.36124 -0.00011 0.00000 -0.06773 -0.06758 -2.42882 D10 -2.08095 -0.00015 0.00000 -0.05918 -0.05911 -2.14006 D11 -0.07941 0.00010 0.00000 -0.06126 -0.06127 -0.14068 D12 1.92945 0.00004 0.00000 -0.05885 -0.05874 1.87071 D13 2.18851 0.00010 0.00000 -0.05677 -0.05680 2.13171 D14 -2.09313 0.00035 0.00000 -0.05885 -0.05896 -2.15210 D15 -0.08428 0.00029 0.00000 -0.05644 -0.05643 -0.14071 D16 -1.29854 -0.00003 0.00000 -0.03611 -0.03554 -1.33408 D17 2.87993 -0.00038 0.00000 -0.02837 -0.02807 2.85186 D18 0.84203 -0.00009 0.00000 -0.03148 -0.03116 0.81087 D19 3.09949 0.00085 0.00000 -0.01314 -0.01318 3.08631 D20 0.99478 0.00050 0.00000 -0.00539 -0.00571 0.98907 D21 -1.04312 0.00079 0.00000 -0.00850 -0.00880 -1.05192 D22 -2.96734 0.00010 0.00000 0.00370 0.00384 -2.96350 D23 1.23319 0.00040 0.00000 0.00514 0.00525 1.23844 D24 -0.72951 0.00027 0.00000 0.00834 0.00834 -0.72117 D25 -0.93768 0.00042 0.00000 0.07642 0.07655 -0.86113 D26 -3.02033 0.00072 0.00000 0.07786 0.07796 -2.94237 D27 1.30016 0.00059 0.00000 0.08107 0.08105 1.38120 D28 2.86044 -0.00036 0.00000 -0.05740 -0.05791 2.80253 D29 -1.41692 -0.00038 0.00000 -0.05996 -0.06050 -1.47742 D30 0.63135 -0.00048 0.00000 -0.06629 -0.06689 0.56447 D31 -1.37102 -0.00049 0.00000 -0.01137 -0.01098 -1.38200 D32 0.63481 -0.00051 0.00000 -0.01394 -0.01357 0.62124 D33 2.68308 -0.00060 0.00000 -0.02027 -0.01995 2.66313 D34 0.36416 0.00031 0.00000 0.04566 0.04550 0.40966 D35 2.02283 -0.00078 0.00000 0.02588 0.02584 2.04867 D36 -1.43739 0.00168 0.00000 0.02678 0.02678 -1.41061 D37 -1.62884 0.00078 0.00000 0.03253 0.03244 -1.59640 D38 0.02983 -0.00030 0.00000 0.01275 0.01278 0.04261 D39 2.85279 0.00215 0.00000 0.01364 0.01372 2.86652 D40 1.91994 -0.00096 0.00000 0.02229 0.02210 1.94203 D41 -2.70458 -0.00204 0.00000 0.00251 0.00244 -2.70214 D42 0.11839 0.00041 0.00000 0.00340 0.00337 0.12176 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.090858 0.001800 NO RMS Displacement 0.029624 0.001200 NO Predicted change in Energy=-4.571653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492574 1.015693 1.056198 2 6 0 1.003779 0.985626 0.836869 3 6 0 -0.080891 3.542543 1.128447 4 6 0 -1.086768 2.441952 1.098463 5 1 0 -0.872599 0.497415 0.168976 6 1 0 -0.852703 0.441994 1.907993 7 1 0 -1.629048 2.654353 0.168986 8 1 0 -1.839651 2.513912 1.883182 9 1 0 -0.597923 4.489878 1.341281 10 1 0 1.338560 -0.019521 1.144420 11 6 0 1.364122 3.212660 2.582640 12 1 0 2.108251 3.871791 2.191167 13 1 0 0.559683 3.686204 3.137844 14 6 0 1.634283 1.903474 2.780420 15 1 0 2.615661 1.521947 2.581223 16 1 0 0.991630 1.302162 3.396260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512640 0.000000 3 C 2.561186 2.792732 0.000000 4 C 1.545661 2.561192 1.491304 0.000000 5 H 1.095533 2.050664 3.289405 2.165881 0.000000 6 H 1.088292 2.211191 3.288889 2.170244 1.740013 7 H 2.182642 3.187867 2.026385 1.096864 2.285738 8 H 2.177885 3.393453 2.172773 1.089860 2.817793 9 H 3.487454 3.885829 1.100030 2.119418 4.170073 10 H 2.105350 1.103171 3.834501 3.455890 2.471423 11 C 3.256380 2.852586 2.076430 2.967092 4.266292 12 H 4.026133 3.374009 2.455631 3.666959 4.935700 13 H 3.545719 3.575588 2.113918 2.901385 4.586282 14 C 2.878301 2.239949 2.890914 3.243926 3.883439 15 H 3.499017 2.434867 3.669436 4.093039 4.363091 16 H 2.785824 2.578918 3.363418 3.301322 3.812915 6 7 8 9 10 6 H 0.000000 7 H 2.919142 0.000000 8 H 2.295110 1.732786 0.000000 9 H 4.095295 2.409699 2.395827 0.000000 10 H 2.365940 4.111906 4.130990 4.911558 0.000000 11 C 3.611932 3.885421 3.352857 2.649882 3.537814 12 H 4.539928 4.420269 4.186242 2.903053 4.102489 13 H 3.745967 3.830062 2.950466 2.283327 4.279344 14 C 3.013661 4.246497 3.639491 3.707203 2.542019 15 H 3.694468 5.011864 4.617474 4.546778 2.464045 16 H 2.521188 4.371689 3.431311 4.112317 2.634006 11 12 13 14 15 11 C 0.000000 12 H 1.068379 0.000000 13 H 1.086102 1.824474 0.000000 14 C 1.351323 2.108587 2.112024 0.000000 15 H 2.103536 2.435441 3.036590 1.071608 0.000000 16 H 2.109676 3.049932 2.436599 1.074168 1.830319 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 -1.285528 -0.803666 0.220121 2 6 0 -0.248296 -1.361753 -0.728967 3 6 0 -0.241207 1.421514 -0.499347 4 6 0 -1.340882 0.740831 0.243197 5 1 0 -2.221792 -1.187629 -0.199612 6 1 0 -1.242118 -1.185247 1.238399 7 1 0 -2.230445 1.096262 -0.291083 8 1 0 -1.467742 1.098593 1.264817 9 1 0 -0.269528 2.496592 -0.268112 10 1 0 -0.084954 -2.409045 -0.423215 11 6 0 1.617214 0.659497 0.027119 12 1 0 2.155983 1.003277 -0.829021 13 1 0 1.429261 1.403240 0.795974 14 6 0 1.586209 -0.653831 0.343791 15 1 0 2.137648 -1.360619 -0.243329 16 1 0 1.268634 -0.970980 1.319701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4696089 3.3716999 2.2400577 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 221.8783866470 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) = -231.390946105 A.U. after 15 cycles Convg = 0.5723D-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 -0.000858301 -0.000394022 -0.000760093 2 6 0.001096828 -0.000935838 0.001017971 3 6 -0.000871431 0.001624200 -0.002215862 4 6 -0.000696172 -0.000494948 0.000583093 5 1 -0.000219614 0.000396730 0.000328836 6 1 0.000392118 -0.000049274 -0.000320281 7 1 0.000349473 -0.000360356 -0.000164775 8 1 -0.000032565 0.000067337 -0.000502478 9 1 0.000042703 -0.000351707 0.001356051 10 1 -0.000471248 -0.000140366 -0.000342207 11 6 0.001250372 0.001611204 0.001607851 12 1 -0.000440868 -0.000441570 -0.001226923 13 1 -0.000167009 0.000026258 -0.000428394 14 6 0.002122164 0.000962295 0.004484519 15 1 -0.000991403 -0.000670759 -0.001418434 16 1 -0.000505047 -0.000849183 -0.001998875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484519 RMS 0.001119926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001583289 RMS 0.000484890 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.09684 -0.00132 0.00366 0.00626 0.00917 Eigenvalues --- 0.01184 0.01818 0.02288 0.02937 0.03185 Eigenvalues --- 0.03873 0.04130 0.04241 0.04397 0.04701 Eigenvalues --- 0.05097 0.05422 0.06269 0.08963 0.09612 Eigenvalues --- 0.09819 0.10067 0.10973 0.11187 0.12039 Eigenvalues --- 0.14168 0.15712 0.22579 0.28739 0.28800 Eigenvalues --- 0.29077 0.29351 0.29362 0.29477 0.29871 Eigenvalues --- 0.29922 0.30201 0.30651 0.31116 0.33321 Eigenvalues --- 0.35483 0.849061000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.64904 0.52023 -0.17799 -0.14687 0.14614 A8 D24 D33 D31 D22 1 -0.13275 0.12659 -0.10857 -0.10753 0.10224 RFO step: Lambda0=4.260079953D-05 Lambda=-1.50174776D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02874197 RMS(Int)= 0.00066109 Iteration 2 RMS(Cart)= 0.00071629 RMS(Int)= 0.00008971 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85848 0.00063 0.00000 -0.00007 -0.00005 2.85843 R2 2.92088 0.00029 0.00000 -0.00206 -0.00209 2.91879 R3 2.07026 -0.00038 0.00000 -0.00227 -0.00227 2.06798 R4 2.05657 -0.00035 0.00000 -0.00028 -0.00028 2.05630 R5 2.08469 -0.00011 0.00000 -0.00063 -0.00063 2.08406 R6 4.23289 0.00053 0.00000 -0.03240 -0.03230 4.20059 R7 2.81816 0.00100 0.00000 -0.00096 -0.00102 2.81713 R8 2.07875 -0.00006 0.00000 -0.00131 -0.00131 2.07744 R9 3.92388 0.00142 0.00000 -0.02278 -0.02285 3.90103 R10 2.07277 -0.00010 0.00000 0.00305 0.00305 2.07582 R11 2.05954 -0.00033 0.00000 -0.00079 -0.00079 2.05875 R12 2.01894 -0.00013 0.00000 -0.00044 -0.00044 2.01850 R13 2.05243 -0.00008 0.00000 0.00058 0.00058 2.05302 R14 2.55363 0.00158 0.00000 0.00342 0.00345 2.55708 R15 2.02505 -0.00041 0.00000 -0.00181 -0.00181 2.02323 R16 2.02988 -0.00037 0.00000 -0.00136 -0.00136 2.02852 A1 1.98515 0.00020 0.00000 -0.00284 -0.00296 1.98218 A2 1.78884 0.00037 0.00000 0.01568 0.01576 1.80460 A3 2.01569 -0.00048 0.00000 -0.01072 -0.01075 2.00494 A4 1.90216 -0.00030 0.00000 0.00185 0.00187 1.90403 A5 1.91539 0.00019 0.00000 -0.00007 -0.00013 1.91526 A6 1.84386 0.00000 0.00000 -0.00205 -0.00202 1.84185 A7 1.85239 -0.00013 0.00000 0.00390 0.00380 1.85619 A8 1.71580 0.00060 0.00000 0.00253 0.00240 1.71820 A9 1.61685 0.00044 0.00000 0.02276 0.02278 1.63962 A10 1.89909 0.00018 0.00000 0.00308 0.00321 1.90230 A11 1.94574 0.00027 0.00000 0.02149 0.02126 1.96700 A12 1.90541 -0.00052 0.00000 -0.01527 -0.01517 1.89024 A13 2.00672 0.00013 0.00000 0.00494 0.00452 2.01125 A14 1.92364 -0.00012 0.00000 -0.00786 -0.00781 1.91583 A15 1.92429 -0.00015 0.00000 0.00239 0.00217 1.92646 A16 1.77991 -0.00008 0.00000 -0.02551 -0.02548 1.75443 A17 1.98531 0.00015 0.00000 0.01968 0.01970 2.00501 A18 1.82950 0.00007 0.00000 0.00286 0.00298 1.83248 A19 1.70124 -0.00038 0.00000 0.00754 0.00760 1.70884 A20 1.34211 -0.00009 0.00000 0.01556 0.01567 1.35778 A21 1.97746 -0.00027 0.00000 -0.00822 -0.00844 1.96902 A22 2.01994 0.00006 0.00000 0.00382 0.00372 2.02366 A23 2.10841 0.00030 0.00000 -0.00542 -0.00541 2.10300 A24 2.08940 -0.00008 0.00000 -0.00303 -0.00300 2.08639 A25 1.78618 0.00013 0.00000 0.00809 0.00801 1.79418 A26 1.52138 -0.00091 0.00000 -0.01952 -0.01945 1.50193 A27 1.67063 -0.00094 0.00000 -0.00681 -0.00680 1.66383 A28 2.09533 0.00054 0.00000 0.00462 0.00460 2.09993 A29 2.10208 0.00026 0.00000 0.00230 0.00229 2.10437 A30 2.04336 -0.00028 0.00000 -0.00157 -0.00172 2.04164 D1 2.83350 0.00020 0.00000 0.03220 0.03217 2.86567 D2 1.17191 -0.00042 0.00000 0.00674 0.00668 1.17858 D3 -1.39924 0.00017 0.00000 0.04264 0.04266 -1.35657 D4 -3.06083 -0.00045 0.00000 0.01717 0.01718 -3.04365 D5 0.59583 0.00018 0.00000 0.04504 0.04502 0.64084 D6 -1.06577 -0.00044 0.00000 0.01957 0.01953 -1.04624 D7 -0.15640 0.00040 0.00000 -0.03086 -0.03080 -0.18720 D8 1.84298 0.00030 0.00000 -0.06541 -0.06535 1.77763 D9 -2.42882 0.00022 0.00000 -0.06513 -0.06502 -2.49384 D10 -2.14006 0.00001 0.00000 -0.04973 -0.04973 -2.18978 D11 -0.14068 -0.00009 0.00000 -0.08428 -0.08428 -0.22495 D12 1.87071 -0.00017 0.00000 -0.08399 -0.08395 1.78676 D13 2.13171 0.00007 0.00000 -0.04827 -0.04829 2.08342 D14 -2.15210 -0.00003 0.00000 -0.08282 -0.08283 -2.23493 D15 -0.14071 -0.00010 0.00000 -0.08254 -0.08251 -0.22322 D16 -1.33408 0.00033 0.00000 -0.00905 -0.00905 -1.34313 D17 2.85186 -0.00002 0.00000 -0.00998 -0.00991 2.84195 D18 0.81087 0.00033 0.00000 -0.00673 -0.00678 0.80410 D19 3.08631 0.00033 0.00000 -0.01703 -0.01707 3.06924 D20 0.98907 -0.00002 0.00000 -0.01796 -0.01793 0.97114 D21 -1.05192 0.00033 0.00000 -0.01471 -0.01480 -1.06672 D22 -2.96350 0.00055 0.00000 0.04566 0.04567 -2.91783 D23 1.23844 0.00068 0.00000 0.06935 0.06926 1.30770 D24 -0.72117 0.00058 0.00000 0.07231 0.07242 -0.64875 D25 -0.86113 0.00018 0.00000 0.04215 0.04232 -0.81881 D26 -2.94237 0.00031 0.00000 0.06584 0.06591 -2.87646 D27 1.38120 0.00022 0.00000 0.06880 0.06906 1.45027 D28 2.80253 -0.00042 0.00000 -0.04363 -0.04363 2.75889 D29 -1.47742 -0.00028 0.00000 -0.04061 -0.04052 -1.51794 D30 0.56447 -0.00039 0.00000 -0.03788 -0.03780 0.52666 D31 -1.38200 -0.00037 0.00000 -0.03627 -0.03635 -1.41835 D32 0.62124 -0.00023 0.00000 -0.03324 -0.03324 0.58800 D33 2.66313 -0.00035 0.00000 -0.03052 -0.03052 2.63261 D34 0.40966 0.00000 0.00000 0.02043 0.02038 0.43004 D35 2.04867 -0.00086 0.00000 0.00333 0.00329 2.05196 D36 -1.41061 0.00096 0.00000 0.02251 0.02250 -1.38811 D37 -1.59640 0.00054 0.00000 0.02110 0.02110 -1.57530 D38 0.04261 -0.00033 0.00000 0.00400 0.00401 0.04662 D39 2.86652 0.00150 0.00000 0.02318 0.02322 2.88973 D40 1.94203 -0.00029 0.00000 0.03364 0.03359 1.97562 D41 -2.70214 -0.00116 0.00000 0.01654 0.01650 -2.68564 D42 0.12176 0.00066 0.00000 0.03572 0.03571 0.15747 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.111575 0.001800 NO RMS Displacement 0.028685 0.001200 NO Predicted change in Energy=-3.149210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492762 1.014349 1.065625 2 6 0 1.003862 0.989530 0.847672 3 6 0 -0.091573 3.544669 1.154770 4 6 0 -1.089356 2.438769 1.093246 5 1 0 -0.884619 0.478958 0.195359 6 1 0 -0.838453 0.454306 1.932176 7 1 0 -1.572609 2.657892 0.131422 8 1 0 -1.888642 2.501050 1.830910 9 1 0 -0.610967 4.481939 1.400324 10 1 0 1.342337 -0.020810 1.132094 11 6 0 1.369408 3.221324 2.576907 12 1 0 2.116553 3.866866 2.169491 13 1 0 0.587923 3.704931 3.156294 14 6 0 1.629408 1.907924 2.772853 15 1 0 2.601280 1.511892 2.560925 16 1 0 0.982022 1.308494 3.384298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512614 0.000000 3 C 2.563478 2.796967 0.000000 4 C 1.544558 2.557765 1.490762 0.000000 5 H 1.094330 2.062172 3.308773 2.165405 0.000000 6 H 1.088146 2.203800 3.273001 2.169066 1.737605 7 H 2.177163 3.151928 2.006760 1.098479 2.285864 8 H 2.178169 3.408522 2.185352 1.089442 2.787821 9 H 3.485710 3.887160 1.099336 2.120778 4.189353 10 H 2.107976 1.102836 3.843079 3.458926 2.467098 11 C 3.259200 2.846889 2.064338 2.976435 4.274690 12 H 4.020435 3.356240 2.451385 3.670915 4.937828 13 H 3.574634 3.588334 2.119787 2.944928 4.619785 14 C 2.866481 2.222854 2.873831 3.239530 3.873726 15 H 3.472257 2.399968 3.655259 4.078478 4.337551 16 H 2.763649 2.556695 3.335249 3.288928 3.787058 6 7 8 9 10 6 H 0.000000 7 H 2.938962 0.000000 8 H 2.302675 1.735724 0.000000 9 H 4.068961 2.421160 2.396201 0.000000 10 H 2.371014 4.083344 4.157805 4.915495 0.000000 11 C 3.598154 3.866952 3.419092 2.625906 3.549598 12 H 4.520391 4.384662 4.245194 2.899878 4.097515 13 H 3.754940 3.861870 3.056034 2.263737 4.306701 14 C 2.984976 4.218119 3.689950 3.678133 2.548434 15 H 3.653160 4.963583 4.655186 4.526224 2.444519 16 H 2.480408 4.350658 3.475042 4.067495 2.639943 11 12 13 14 15 11 C 0.000000 12 H 1.068146 0.000000 13 H 1.086409 1.826667 0.000000 14 C 1.353149 2.106848 2.112096 0.000000 15 H 2.107112 2.435997 3.036032 1.070649 0.000000 16 H 2.112076 3.050931 2.439305 1.073448 1.827925 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 -1.292122 -0.791148 0.221112 2 6 0 -0.253899 -1.359273 -0.720869 3 6 0 -0.216300 1.427149 -0.481160 4 6 0 -1.340443 0.752636 0.228564 5 1 0 -2.235069 -1.176867 -0.178424 6 1 0 -1.235122 -1.161939 1.242546 7 1 0 -2.193190 1.100559 -0.370124 8 1 0 -1.533805 1.121271 1.235342 9 1 0 -0.219892 2.495703 -0.222858 10 1 0 -0.115718 -2.414284 -0.430857 11 6 0 1.626817 0.644918 0.021361 12 1 0 2.163625 0.965507 -0.844662 13 1 0 1.477603 1.395110 0.792875 14 6 0 1.568930 -0.667283 0.346615 15 1 0 2.096701 -1.392725 -0.237748 16 1 0 1.236963 -0.974334 1.320170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836676 3.3861898 2.2415585 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 222.1055092151 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) = -231.391050571 A.U. after 15 cycles Convg = 0.4909D-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 -0.000016609 -0.000191649 0.000556865 2 6 0.000732492 -0.000078199 -0.001301856 3 6 -0.000156575 0.000579238 0.001010177 4 6 -0.000734076 -0.000279742 -0.000918189 5 1 0.000213908 0.000240694 -0.000218332 6 1 -0.000372660 -0.000005705 -0.000172992 7 1 -0.000238872 -0.000771867 -0.000011883 8 1 0.000481978 0.000643845 -0.000090562 9 1 -0.000129195 -0.000126532 0.000162932 10 1 -0.000634206 -0.000053264 0.000537495 11 6 0.000778697 0.001003859 0.001052911 12 1 -0.000356222 0.000144357 -0.000623544 13 1 -0.000257390 0.000008512 -0.001029144 14 6 0.000941889 -0.000606685 0.002356488 15 1 0.000027282 -0.000193185 -0.000925438 16 1 -0.000280440 -0.000313675 -0.000384929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356488 RMS 0.000649028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001387285 RMS 0.000333601 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.09686 -0.00200 0.00370 0.00747 0.00948 Eigenvalues --- 0.01371 0.01821 0.02294 0.02934 0.03260 Eigenvalues --- 0.03863 0.04126 0.04246 0.04403 0.04693 Eigenvalues --- 0.05097 0.05420 0.06274 0.08963 0.09608 Eigenvalues --- 0.09825 0.10068 0.10975 0.11181 0.12038 Eigenvalues --- 0.14183 0.15674 0.22508 0.28735 0.28798 Eigenvalues --- 0.29077 0.29351 0.29363 0.29477 0.29872 Eigenvalues --- 0.29931 0.30183 0.30654 0.31109 0.33309 Eigenvalues --- 0.35472 0.848821000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.65030 0.52126 -0.17927 -0.14788 0.14489 A8 D24 D33 D31 D22 1 -0.13027 0.12377 -0.10646 -0.10479 0.09948 RFO step: Lambda0=4.934895563D-06 Lambda=-2.01998771D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02784471 RMS(Int)= 0.00065080 Iteration 2 RMS(Cart)= 0.00079419 RMS(Int)= 0.00023882 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85843 0.00043 0.00000 0.00265 0.00266 2.86108 R2 2.91879 0.00000 0.00000 -0.00037 -0.00048 2.91831 R3 2.06798 -0.00002 0.00000 0.00067 0.00067 2.06866 R4 2.05630 -0.00002 0.00000 -0.00002 -0.00002 2.05628 R5 2.08406 -0.00001 0.00000 0.00016 0.00016 2.08422 R6 4.20059 0.00078 0.00000 0.05847 0.05853 4.25911 R7 2.81713 0.00042 0.00000 -0.00447 -0.00456 2.81257 R8 2.07744 -0.00001 0.00000 -0.00158 -0.00158 2.07586 R9 3.90103 0.00022 0.00000 -0.05589 -0.05588 3.84515 R10 2.07582 -0.00004 0.00000 0.00073 0.00073 2.07655 R11 2.05875 -0.00038 0.00000 -0.00049 -0.00049 2.05825 R12 2.01850 0.00008 0.00000 0.00056 0.00056 2.01907 R13 2.05302 -0.00036 0.00000 0.00160 0.00160 2.05462 R14 2.55708 0.00139 0.00000 0.00293 0.00304 2.56012 R15 2.02323 0.00028 0.00000 0.00137 0.00137 2.02461 R16 2.02852 0.00013 0.00000 -0.00040 -0.00040 2.02812 A1 1.98218 0.00015 0.00000 -0.00086 -0.00164 1.98055 A2 1.80460 -0.00011 0.00000 -0.00177 -0.00154 1.80305 A3 2.00494 0.00016 0.00000 0.00459 0.00483 2.00977 A4 1.90403 -0.00012 0.00000 -0.00247 -0.00230 1.90173 A5 1.91526 -0.00017 0.00000 -0.00054 -0.00028 1.91498 A6 1.84185 0.00007 0.00000 0.00071 0.00061 1.84245 A7 1.85619 -0.00034 0.00000 -0.00606 -0.00626 1.84993 A8 1.71820 0.00035 0.00000 -0.01800 -0.01841 1.69979 A9 1.63962 -0.00023 0.00000 -0.02298 -0.02308 1.61655 A10 1.90230 -0.00020 0.00000 0.00950 0.00904 1.91135 A11 1.96700 0.00067 0.00000 0.02556 0.02462 1.99162 A12 1.89024 0.00002 0.00000 0.01943 0.01896 1.90920 A13 2.01125 -0.00026 0.00000 -0.00103 -0.00190 2.00934 A14 1.91583 -0.00040 0.00000 -0.00260 -0.00246 1.91337 A15 1.92646 0.00052 0.00000 0.00501 0.00532 1.93178 A16 1.75443 0.00064 0.00000 -0.00267 -0.00246 1.75197 A17 2.00501 -0.00046 0.00000 -0.00076 -0.00043 2.00458 A18 1.83248 -0.00004 0.00000 0.00124 0.00113 1.83361 A19 1.70884 -0.00034 0.00000 -0.01193 -0.01208 1.69676 A20 1.35778 -0.00044 0.00000 -0.01901 -0.01890 1.33888 A21 1.96902 -0.00007 0.00000 0.03050 0.03027 1.99929 A22 2.02366 -0.00020 0.00000 -0.00796 -0.00810 2.01556 A23 2.10300 0.00033 0.00000 0.00364 0.00377 2.10677 A24 2.08639 0.00017 0.00000 0.00252 0.00252 2.08891 A25 1.79418 -0.00036 0.00000 -0.03498 -0.03485 1.75933 A26 1.50193 -0.00021 0.00000 -0.00026 -0.00049 1.50144 A27 1.66383 -0.00007 0.00000 0.03764 0.03754 1.70136 A28 2.09993 0.00019 0.00000 -0.00542 -0.00546 2.09448 A29 2.10437 -0.00003 0.00000 -0.00097 -0.00083 2.10354 A30 2.04164 0.00003 0.00000 0.00619 0.00606 2.04771 D1 2.86567 -0.00007 0.00000 0.00685 0.00685 2.87251 D2 1.17858 0.00013 0.00000 0.03792 0.03788 1.21646 D3 -1.35657 -0.00020 0.00000 0.00235 0.00231 -1.35426 D4 -3.04365 -0.00001 0.00000 0.03341 0.03334 -3.01031 D5 0.64084 -0.00011 0.00000 0.00427 0.00437 0.64522 D6 -1.04624 0.00008 0.00000 0.03533 0.03540 -1.01084 D7 -0.18720 -0.00024 0.00000 -0.07316 -0.07310 -0.26030 D8 1.77763 0.00015 0.00000 -0.07883 -0.07888 1.69875 D9 -2.49384 0.00017 0.00000 -0.07597 -0.07590 -2.56974 D10 -2.18978 -0.00011 0.00000 -0.06889 -0.06878 -2.25856 D11 -0.22495 0.00027 0.00000 -0.07455 -0.07457 -0.29952 D12 1.78676 0.00029 0.00000 -0.07170 -0.07158 1.71518 D13 2.08342 -0.00004 0.00000 -0.06805 -0.06806 2.01536 D14 -2.23493 0.00035 0.00000 -0.07372 -0.07385 -2.30878 D15 -0.22322 0.00037 0.00000 -0.07086 -0.07086 -0.29408 D16 -1.34313 0.00017 0.00000 -0.01125 -0.01063 -1.35376 D17 2.84195 0.00003 0.00000 -0.00379 -0.00354 2.83841 D18 0.80410 0.00001 0.00000 -0.00885 -0.00882 0.79528 D19 3.06924 0.00051 0.00000 0.00110 0.00136 3.07060 D20 0.97114 0.00038 0.00000 0.00857 0.00845 0.97959 D21 -1.06672 0.00036 0.00000 0.00350 0.00317 -1.06355 D22 -2.91783 0.00000 0.00000 0.01814 0.01805 -2.89977 D23 1.30770 0.00020 0.00000 0.02342 0.02341 1.33111 D24 -0.64875 0.00005 0.00000 0.02381 0.02366 -0.62509 D25 -0.81881 0.00032 0.00000 0.06557 0.06559 -0.75321 D26 -2.87646 0.00052 0.00000 0.07084 0.07094 -2.80552 D27 1.45027 0.00037 0.00000 0.07123 0.07120 1.52147 D28 2.75889 -0.00014 0.00000 -0.04273 -0.04315 2.71575 D29 -1.51794 -0.00031 0.00000 -0.04981 -0.04998 -1.56792 D30 0.52666 -0.00028 0.00000 -0.05478 -0.05527 0.47139 D31 -1.41835 0.00004 0.00000 -0.00138 -0.00137 -1.41971 D32 0.58800 -0.00012 0.00000 -0.00845 -0.00820 0.57980 D33 2.63261 -0.00010 0.00000 -0.01343 -0.01349 2.61912 D34 0.43004 0.00006 0.00000 0.02764 0.02758 0.45762 D35 2.05196 -0.00036 0.00000 0.00505 0.00517 2.05713 D36 -1.38811 0.00040 0.00000 0.00530 0.00531 -1.38280 D37 -1.57530 0.00033 0.00000 0.01561 0.01544 -1.55986 D38 0.04662 -0.00008 0.00000 -0.00698 -0.00697 0.03965 D39 2.88973 0.00068 0.00000 -0.00673 -0.00683 2.88291 D40 1.97562 -0.00045 0.00000 0.02245 0.02232 1.99795 D41 -2.68564 -0.00087 0.00000 -0.00014 -0.00009 -2.68573 D42 0.15747 -0.00011 0.00000 0.00010 0.00006 0.15753 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.096769 0.001800 NO RMS Displacement 0.027876 0.001200 NO Predicted change in Energy=-1.989092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493080 1.018790 1.072901 2 6 0 0.999871 0.995871 0.822248 3 6 0 -0.101704 3.545398 1.195833 4 6 0 -1.093563 2.441537 1.082303 5 1 0 -0.900284 0.466483 0.219976 6 1 0 -0.822073 0.475558 1.956473 7 1 0 -1.527372 2.665612 0.097874 8 1 0 -1.927982 2.502319 1.779702 9 1 0 -0.621159 4.481559 1.441738 10 1 0 1.341908 -0.010686 1.116007 11 6 0 1.365315 3.207205 2.564685 12 1 0 2.100832 3.852391 2.135358 13 1 0 0.590787 3.702019 3.145538 14 6 0 1.637515 1.898731 2.786422 15 1 0 2.610456 1.508827 2.564596 16 1 0 1.004344 1.310465 3.422714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514019 0.000000 3 C 2.559694 2.802342 0.000000 4 C 1.544305 2.557351 1.488348 0.000000 5 H 1.094687 2.062419 3.327122 2.163747 0.000000 6 H 1.088135 2.208319 3.243674 2.168630 1.738281 7 H 2.175422 3.114436 2.003014 1.098863 2.290047 8 H 2.181598 3.429056 2.182707 1.089181 2.762886 9 H 3.484711 3.893781 1.098500 2.124629 4.206120 10 H 2.104486 1.102924 3.838765 3.456307 2.461298 11 C 3.235461 2.838950 2.034766 2.971495 4.259361 12 H 3.985786 3.331078 2.414149 3.647409 4.913223 13 H 3.559538 3.590023 2.074951 2.946657 4.609870 14 C 2.872261 2.253825 2.875128 3.264574 3.883092 15 H 3.478107 2.427527 3.657450 4.097182 4.348450 16 H 2.801602 2.619431 3.343241 3.340368 3.820660 6 7 8 9 10 6 H 0.000000 7 H 2.957732 0.000000 8 H 2.315609 1.736577 0.000000 9 H 4.043930 2.434102 2.395704 0.000000 10 H 2.371841 4.053632 4.177065 4.913248 0.000000 11 C 3.551969 3.840067 3.458160 2.613632 3.529028 12 H 4.469717 4.327083 4.263863 2.878576 4.066744 13 H 3.717539 3.853439 3.106282 2.231464 4.297367 14 C 2.960373 4.222902 3.753741 3.685211 2.554123 15 H 3.635892 4.954240 4.711741 4.532250 2.452864 16 H 2.486510 4.393241 3.566306 4.077053 2.679607 11 12 13 14 15 11 C 0.000000 12 H 1.068444 0.000000 13 H 1.087256 1.822996 0.000000 14 C 1.354756 2.110766 2.115763 0.000000 15 H 2.105912 2.436443 3.037540 1.071376 0.000000 16 H 2.112850 3.053024 2.442823 1.073234 1.831751 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 -1.270751 -0.808855 0.232806 2 6 0 -0.244930 -1.362483 -0.733342 3 6 0 -0.228372 1.425844 -0.453923 4 6 0 -1.361862 0.732677 0.216822 5 1 0 -2.213993 -1.224753 -0.135518 6 1 0 -1.177276 -1.160526 1.258295 7 1 0 -2.194966 1.046547 -0.427325 8 1 0 -1.610307 1.113643 1.206496 9 1 0 -0.251649 2.494946 -0.202564 10 1 0 -0.077167 -2.409875 -0.431237 11 6 0 1.601323 0.663512 0.005796 12 1 0 2.108443 0.990684 -0.875884 13 1 0 1.449049 1.424345 0.767421 14 6 0 1.594290 -0.645616 0.354360 15 1 0 2.131177 -1.360217 -0.236354 16 1 0 1.298500 -0.945274 1.341550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4847699 3.3846527 2.2419192 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 222.1225743274 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) = -231.390894561 A.U. after 15 cycles Convg = 0.4760D-08 -V/T = 2.0015 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 -0.000876991 -0.000024425 -0.000523360 2 6 0.000832775 -0.000523063 0.001980206 3 6 -0.001312337 0.000355288 -0.001349384 4 6 -0.000838521 -0.000645787 -0.000000067 5 1 -0.000046165 0.000312430 -0.000045739 6 1 0.000223891 0.000075001 -0.000340145 7 1 0.000108459 -0.000438491 0.000030392 8 1 0.000379250 -0.000046264 0.000043952 9 1 0.000287957 -0.000019823 0.000191873 10 1 -0.000186791 0.000102582 -0.000074462 11 6 0.001174496 0.002706675 -0.000475358 12 1 0.000416297 -0.000586625 0.000429608 13 1 0.000063897 -0.000327527 0.001155036 14 6 0.000812528 0.000562623 0.000892682 15 1 -0.000610186 -0.000552785 -0.000559365 16 1 -0.000428559 -0.000949810 -0.001355870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706675 RMS 0.000767656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002016632 RMS 0.000497919 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.09663 -0.00379 0.00371 0.00940 0.00952 Eigenvalues --- 0.01555 0.01822 0.02295 0.02932 0.03499 Eigenvalues --- 0.03912 0.04123 0.04341 0.04411 0.04680 Eigenvalues --- 0.05090 0.05480 0.06286 0.08958 0.09596 Eigenvalues --- 0.09827 0.10069 0.10940 0.11164 0.12020 Eigenvalues --- 0.14160 0.15543 0.22347 0.28733 0.28793 Eigenvalues --- 0.29076 0.29351 0.29366 0.29482 0.29870 Eigenvalues --- 0.29934 0.30150 0.30653 0.31104 0.33299 Eigenvalues --- 0.35453 0.848151000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.64924 0.52138 -0.17771 -0.14845 0.14461 A8 D24 D33 D31 D22 1 -0.12644 0.12419 -0.10951 -0.10849 0.09932 RFO step: Lambda0=4.833001136D-06 Lambda=-3.91091344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03508340 RMS(Int)= 0.00068364 Iteration 2 RMS(Cart)= 0.00080848 RMS(Int)= 0.00015421 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86108 0.00031 0.00000 0.00192 0.00190 2.86298 R2 2.91831 -0.00041 0.00000 -0.00422 -0.00440 2.91391 R3 2.06866 -0.00010 0.00000 -0.00198 -0.00198 2.06668 R4 2.05628 -0.00038 0.00000 -0.00121 -0.00121 2.05507 R5 2.08422 -0.00017 0.00000 -0.00088 -0.00088 2.08335 R6 4.25911 -0.00100 0.00000 -0.08474 -0.08467 4.17444 R7 2.81257 0.00102 0.00000 -0.00305 -0.00317 2.80940 R8 2.07586 -0.00011 0.00000 -0.00130 -0.00130 2.07456 R9 3.84515 0.00202 0.00000 0.04789 0.04793 3.89308 R10 2.07655 -0.00016 0.00000 0.00153 0.00153 2.07808 R11 2.05825 -0.00026 0.00000 -0.00117 -0.00117 2.05708 R12 2.01907 -0.00024 0.00000 -0.00165 -0.00165 2.01742 R13 2.05462 0.00042 0.00000 0.00071 0.00071 2.05533 R14 2.56012 0.00132 0.00000 0.00379 0.00397 2.56408 R15 2.02461 -0.00024 0.00000 -0.00172 -0.00172 2.02289 R16 2.02812 -0.00003 0.00000 -0.00111 -0.00111 2.02700 A1 1.98055 0.00017 0.00000 -0.00310 -0.00334 1.97721 A2 1.80305 0.00021 0.00000 0.01334 0.01339 1.81644 A3 2.00977 -0.00030 0.00000 -0.00713 -0.00707 2.00270 A4 1.90173 -0.00013 0.00000 0.00186 0.00202 1.90375 A5 1.91498 -0.00001 0.00000 -0.00314 -0.00325 1.91173 A6 1.84245 0.00007 0.00000 0.00001 0.00001 1.84246 A7 1.84993 -0.00009 0.00000 -0.00185 -0.00191 1.84802 A8 1.69979 0.00049 0.00000 0.00553 0.00552 1.70531 A9 1.61655 0.00019 0.00000 -0.00492 -0.00476 1.61179 A10 1.91135 0.00009 0.00000 0.00028 0.00012 1.91146 A11 1.99162 0.00039 0.00000 0.01367 0.01319 2.00482 A12 1.90920 -0.00028 0.00000 0.01080 0.01090 1.92011 A13 2.00934 0.00017 0.00000 0.00645 0.00593 2.01527 A14 1.91337 -0.00027 0.00000 -0.00600 -0.00581 1.90756 A15 1.93178 -0.00016 0.00000 0.00217 0.00214 1.93392 A16 1.75197 0.00011 0.00000 -0.01836 -0.01820 1.73377 A17 2.00458 -0.00002 0.00000 0.00858 0.00868 2.01326 A18 1.83361 0.00017 0.00000 0.00392 0.00391 1.83752 A19 1.69676 0.00111 0.00000 0.02461 0.02453 1.72129 A20 1.33888 0.00105 0.00000 0.02845 0.02840 1.36728 A21 1.99929 -0.00154 0.00000 -0.03175 -0.03180 1.96749 A22 2.01556 0.00049 0.00000 0.00943 0.00897 2.02454 A23 2.10677 -0.00008 0.00000 -0.00693 -0.00693 2.09984 A24 2.08891 -0.00057 0.00000 -0.00869 -0.00841 2.08051 A25 1.75933 0.00124 0.00000 0.03128 0.03123 1.79056 A26 1.50144 -0.00084 0.00000 -0.02096 -0.02100 1.48044 A27 1.70136 -0.00133 0.00000 -0.01650 -0.01657 1.68480 A28 2.09448 0.00027 0.00000 0.00343 0.00349 2.09797 A29 2.10354 0.00029 0.00000 0.00209 0.00223 2.10577 A30 2.04771 -0.00032 0.00000 -0.00426 -0.00449 2.04322 D1 2.87251 -0.00007 0.00000 0.01725 0.01710 2.88962 D2 1.21646 -0.00041 0.00000 0.02106 0.02076 1.23723 D3 -1.35426 -0.00002 0.00000 0.02615 0.02614 -1.32811 D4 -3.01031 -0.00035 0.00000 0.02996 0.02981 -2.98051 D5 0.64522 0.00006 0.00000 0.03111 0.03110 0.67632 D6 -1.01084 -0.00027 0.00000 0.03492 0.03476 -0.97607 D7 -0.26030 0.00028 0.00000 -0.04077 -0.04080 -0.30109 D8 1.69875 0.00034 0.00000 -0.06384 -0.06383 1.63491 D9 -2.56974 0.00030 0.00000 -0.06137 -0.06129 -2.63103 D10 -2.25856 0.00000 0.00000 -0.05661 -0.05668 -2.31524 D11 -0.29952 0.00007 0.00000 -0.07969 -0.07971 -0.37923 D12 1.71518 0.00003 0.00000 -0.07721 -0.07717 1.63801 D13 2.01536 0.00000 0.00000 -0.05593 -0.05604 1.95933 D14 -2.30878 0.00006 0.00000 -0.07901 -0.07907 -2.38785 D15 -0.29408 0.00002 0.00000 -0.07654 -0.07653 -0.37061 D16 -1.35376 0.00000 0.00000 -0.01109 -0.01126 -1.36502 D17 2.83841 -0.00016 0.00000 -0.01172 -0.01161 2.82681 D18 0.79528 0.00024 0.00000 -0.00526 -0.00550 0.78978 D19 3.07060 0.00003 0.00000 -0.00897 -0.00907 3.06153 D20 0.97959 -0.00014 0.00000 -0.00960 -0.00942 0.97017 D21 -1.06355 0.00026 0.00000 -0.00314 -0.00331 -1.06685 D22 -2.89977 0.00010 0.00000 0.03475 0.03491 -2.86487 D23 1.33111 0.00027 0.00000 0.05047 0.05052 1.38163 D24 -0.62509 0.00002 0.00000 0.05313 0.05317 -0.57192 D25 -0.75321 0.00008 0.00000 0.05883 0.05901 -0.69421 D26 -2.80552 0.00025 0.00000 0.07454 0.07462 -2.73090 D27 1.52147 0.00000 0.00000 0.07720 0.07727 1.59874 D28 2.71575 -0.00024 0.00000 -0.04256 -0.04286 2.67289 D29 -1.56792 0.00008 0.00000 -0.03695 -0.03660 -1.60452 D30 0.47139 -0.00009 0.00000 -0.03427 -0.03421 0.43719 D31 -1.41971 -0.00006 0.00000 -0.02424 -0.02449 -1.44420 D32 0.57980 0.00026 0.00000 -0.01862 -0.01823 0.56157 D33 2.61912 0.00009 0.00000 -0.01595 -0.01584 2.60328 D34 0.45762 -0.00010 0.00000 0.01390 0.01396 0.47158 D35 2.05713 -0.00030 0.00000 0.00826 0.00830 2.06543 D36 -1.38280 0.00059 0.00000 0.01242 0.01241 -1.37039 D37 -1.55986 -0.00023 0.00000 0.01262 0.01260 -1.54726 D38 0.03965 -0.00044 0.00000 0.00698 0.00693 0.04659 D39 2.88291 0.00045 0.00000 0.01114 0.01105 2.89395 D40 1.99795 0.00009 0.00000 0.02747 0.02753 2.02548 D41 -2.68573 -0.00011 0.00000 0.02183 0.02187 -2.66386 D42 0.15753 0.00078 0.00000 0.02599 0.02598 0.18351 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.119366 0.001800 NO RMS Displacement 0.035002 0.001200 NO Predicted change in Energy=-5.051768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492940 1.022000 1.088265 2 6 0 1.001114 1.007607 0.837486 3 6 0 -0.128118 3.553944 1.212533 4 6 0 -1.100809 2.438959 1.068054 5 1 0 -0.907555 0.443312 0.258047 6 1 0 -0.808008 0.504008 1.991074 7 1 0 -1.475831 2.659100 0.058014 8 1 0 -1.973353 2.494663 1.716536 9 1 0 -0.663943 4.477290 1.468489 10 1 0 1.347360 0.004132 1.135089 11 6 0 1.382269 3.215277 2.572006 12 1 0 2.127187 3.849676 2.144989 13 1 0 0.635331 3.706847 3.191189 14 6 0 1.632657 1.894950 2.759346 15 1 0 2.594012 1.489787 2.519480 16 1 0 0.994439 1.300529 3.383772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515023 0.000000 3 C 2.561109 2.810633 0.000000 4 C 1.541975 2.553431 1.486672 0.000000 5 H 1.093639 2.072967 3.345832 2.162421 0.000000 6 H 1.087496 2.203928 3.220324 2.163732 1.736945 7 H 2.169698 3.077379 1.987458 1.099674 2.296228 8 H 2.180616 3.439698 2.186547 1.088561 2.733342 9 H 3.480351 3.899908 1.097811 2.122733 4.218708 10 H 2.103557 1.102459 3.845023 3.453463 2.459008 11 C 3.244743 2.833310 2.060129 3.005032 4.275685 12 H 3.997184 3.324900 2.458319 3.683730 4.936954 13 H 3.592171 3.599947 2.126339 3.021494 4.651288 14 C 2.841253 2.209021 2.871450 3.260100 3.849211 15 H 3.434600 2.366205 3.657711 4.081577 4.297692 16 H 2.749405 2.563088 3.324499 3.323949 3.757999 6 7 8 9 10 6 H 0.000000 7 H 2.971049 0.000000 8 H 2.322953 1.739329 0.000000 9 H 4.010090 2.440168 2.388910 0.000000 10 H 2.372382 4.022356 4.191415 4.915856 0.000000 11 C 3.533522 3.846846 3.537133 2.645262 3.518153 12 H 4.453376 4.330667 4.339823 2.939721 4.051696 13 H 3.712369 3.920659 3.232526 2.291155 4.294722 14 C 2.912354 4.188534 3.801371 3.689061 2.508944 15 H 3.581161 4.897931 4.745032 4.543571 2.382824 16 H 2.413062 4.359887 3.607412 4.063293 2.619499 11 12 13 14 15 11 C 0.000000 12 H 1.067571 0.000000 13 H 1.087633 1.827723 0.000000 14 C 1.356855 2.107830 2.112847 0.000000 15 H 2.109123 2.434594 3.033642 1.070465 0.000000 16 H 2.115570 3.052187 2.440576 1.072644 1.827964 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 -1.252716 -0.823600 0.235219 2 6 0 -0.210638 -1.358055 -0.725889 3 6 0 -0.251841 1.437020 -0.433456 4 6 0 -1.386182 0.712123 0.197406 5 1 0 -2.188266 -1.272313 -0.110396 6 1 0 -1.133932 -1.153033 1.264788 7 1 0 -2.187156 0.990118 -0.502910 8 1 0 -1.704668 1.096494 1.164770 9 1 0 -0.300513 2.500091 -0.163823 10 1 0 -0.025988 -2.401344 -0.421147 11 6 0 1.612849 0.681787 0.010035 12 1 0 2.128010 1.001025 -0.868830 13 1 0 1.488378 1.431193 0.788395 14 6 0 1.579977 -0.632613 0.345186 15 1 0 2.106516 -1.352621 -0.246626 16 1 0 1.268922 -0.939578 1.324769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4989658 3.3928047 2.2377946 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 222.2343016869 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) = -231.390875644 A.U. after 15 cycles Convg = 0.4742D-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 -0.000407433 -0.000049089 -0.000089651 2 6 0.000365240 -0.000124739 0.000935601 3 6 0.000887735 0.000548709 0.001162923 4 6 -0.000520314 -0.000160774 -0.000911395 5 1 0.000155573 0.000319317 -0.000423834 6 1 -0.000475482 -0.000265999 -0.000054759 7 1 -0.000568511 -0.000653824 -0.000304774 8 1 0.000351226 0.000411134 0.000397178 9 1 0.000253453 0.000364288 -0.000014362 10 1 -0.000042722 -0.000224779 -0.000533691 11 6 -0.001008960 -0.000633795 0.002010989 12 1 -0.000579037 0.000815711 -0.000910711 13 1 0.000133466 0.000203414 -0.001528130 14 6 0.000845164 -0.000814691 -0.000213942 15 1 0.000517942 0.000137086 -0.000193216 16 1 0.000092660 0.000128031 0.000671776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010989 RMS 0.000631068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001235080 RMS 0.000439139 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.09653 -0.00318 0.00387 0.00941 0.00979 Eigenvalues --- 0.01597 0.01831 0.02295 0.02953 0.03687 Eigenvalues --- 0.03983 0.04122 0.04400 0.04606 0.04741 Eigenvalues --- 0.05088 0.05766 0.06278 0.08994 0.09601 Eigenvalues --- 0.09842 0.10069 0.10962 0.11163 0.12024 Eigenvalues --- 0.14133 0.15416 0.22224 0.28733 0.28792 Eigenvalues --- 0.29077 0.29351 0.29372 0.29495 0.29870 Eigenvalues --- 0.29945 0.30128 0.30654 0.31101 0.33281 Eigenvalues --- 0.35451 0.848531000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.64677 0.52576 -0.17850 -0.15053 0.14400 A8 D24 D33 D31 A1 1 -0.12278 0.11831 -0.10889 -0.10554 0.09820 RFO step: Lambda0=3.804487397D-06 Lambda=-3.17598699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02881547 RMS(Int)= 0.00065524 Iteration 2 RMS(Cart)= 0.00074203 RMS(Int)= 0.00013820 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86298 0.00078 0.00000 -0.00133 -0.00129 2.86169 R2 2.91391 0.00027 0.00000 0.00122 0.00116 2.91507 R3 2.06668 0.00009 0.00000 0.00040 0.00040 2.06708 R4 2.05507 0.00022 0.00000 0.00007 0.00007 2.05514 R5 2.08335 0.00005 0.00000 0.00047 0.00047 2.08381 R6 4.17444 0.00067 0.00000 -0.01059 -0.01057 4.16388 R7 2.80940 0.00084 0.00000 0.00478 0.00470 2.81410 R8 2.07456 0.00018 0.00000 0.00116 0.00116 2.07572 R9 3.89308 -0.00084 0.00000 0.01045 0.01046 3.90354 R10 2.07808 0.00034 0.00000 -0.00256 -0.00256 2.07552 R11 2.05708 -0.00002 0.00000 0.00025 0.00025 2.05733 R12 2.01742 0.00044 0.00000 0.00020 0.00020 2.01761 R13 2.05533 -0.00087 0.00000 0.00034 0.00034 2.05566 R14 2.56408 0.00080 0.00000 -0.00128 -0.00121 2.56288 R15 2.02289 0.00046 0.00000 -0.00019 -0.00019 2.02269 R16 2.02700 0.00026 0.00000 0.00023 0.00023 2.02723 A1 1.97721 -0.00017 0.00000 0.00280 0.00233 1.97954 A2 1.81644 0.00024 0.00000 -0.00590 -0.00577 1.81067 A3 2.00270 0.00002 0.00000 0.00078 0.00095 2.00365 A4 1.90375 -0.00028 0.00000 -0.00023 -0.00008 1.90367 A5 1.91173 0.00015 0.00000 0.00162 0.00173 1.91347 A6 1.84246 0.00003 0.00000 0.00026 0.00020 1.84266 A7 1.84802 0.00027 0.00000 -0.00068 -0.00065 1.84737 A8 1.70531 0.00096 0.00000 0.00735 0.00713 1.71244 A9 1.61179 0.00020 0.00000 0.00872 0.00880 1.62059 A10 1.91146 0.00011 0.00000 -0.00712 -0.00720 1.90426 A11 2.00482 0.00057 0.00000 -0.01491 -0.01554 1.98927 A12 1.92011 -0.00017 0.00000 -0.01132 -0.01148 1.90862 A13 2.01527 -0.00035 0.00000 -0.00151 -0.00218 2.01309 A14 1.90756 -0.00025 0.00000 0.00471 0.00479 1.91235 A15 1.93392 0.00027 0.00000 -0.00353 -0.00337 1.93056 A16 1.73377 0.00047 0.00000 0.01384 0.01400 1.74777 A17 2.01326 -0.00011 0.00000 -0.00830 -0.00811 2.00515 A18 1.83752 -0.00001 0.00000 -0.00230 -0.00234 1.83518 A19 1.72129 -0.00124 0.00000 0.00834 0.00835 1.72964 A20 1.36728 -0.00072 0.00000 -0.00142 -0.00134 1.36594 A21 1.96749 0.00092 0.00000 -0.01238 -0.01254 1.95495 A22 2.02454 -0.00059 0.00000 0.00461 0.00460 2.02914 A23 2.09984 0.00033 0.00000 -0.00037 -0.00023 2.09961 A24 2.08051 0.00062 0.00000 -0.00143 -0.00157 2.07893 A25 1.79056 -0.00102 0.00000 0.01140 0.01139 1.80195 A26 1.48044 0.00054 0.00000 0.00098 0.00101 1.48145 A27 1.68480 0.00064 0.00000 -0.02064 -0.02067 1.66413 A28 2.09797 0.00005 0.00000 0.00172 0.00176 2.09973 A29 2.10577 -0.00021 0.00000 0.00283 0.00280 2.10857 A30 2.04322 0.00014 0.00000 -0.00237 -0.00241 2.04081 D1 2.88962 0.00045 0.00000 -0.02073 -0.02079 2.86883 D2 1.23723 -0.00009 0.00000 -0.03198 -0.03206 1.20516 D3 -1.32811 0.00017 0.00000 -0.02324 -0.02329 -1.35140 D4 -2.98051 -0.00036 0.00000 -0.03449 -0.03456 -3.01507 D5 0.67632 0.00037 0.00000 -0.02622 -0.02618 0.65014 D6 -0.97607 -0.00017 0.00000 -0.03747 -0.03746 -1.01353 D7 -0.30109 0.00020 0.00000 0.06172 0.06172 -0.23937 D8 1.63491 0.00043 0.00000 0.08106 0.08101 1.71592 D9 -2.63103 0.00043 0.00000 0.07902 0.07907 -2.55196 D10 -2.31524 0.00018 0.00000 0.06751 0.06755 -2.24769 D11 -0.37923 0.00041 0.00000 0.08685 0.08684 -0.29240 D12 1.63801 0.00041 0.00000 0.08482 0.08489 1.72290 D13 1.95933 0.00022 0.00000 0.06644 0.06640 2.02573 D14 -2.38785 0.00045 0.00000 0.08578 0.08569 -2.30216 D15 -0.37061 0.00045 0.00000 0.08375 0.08375 -0.28686 D16 -1.36502 0.00058 0.00000 0.00147 0.00166 -1.36336 D17 2.82681 0.00045 0.00000 -0.00077 -0.00068 2.82613 D18 0.78978 0.00029 0.00000 0.00064 0.00068 0.79046 D19 3.06153 0.00020 0.00000 0.00021 0.00030 3.06183 D20 0.97017 0.00006 0.00000 -0.00203 -0.00204 0.96813 D21 -1.06685 -0.00009 0.00000 -0.00062 -0.00069 -1.06754 D22 -2.86487 0.00004 0.00000 -0.03171 -0.03175 -2.89661 D23 1.38163 0.00019 0.00000 -0.04517 -0.04520 1.33643 D24 -0.57192 -0.00003 0.00000 -0.04741 -0.04748 -0.61940 D25 -0.69421 0.00033 0.00000 -0.06364 -0.06361 -0.75782 D26 -2.73090 0.00048 0.00000 -0.07710 -0.07706 -2.80796 D27 1.59874 0.00026 0.00000 -0.07934 -0.07935 1.51939 D28 2.67289 -0.00003 0.00000 0.03933 0.03916 2.71205 D29 -1.60452 -0.00049 0.00000 0.04265 0.04247 -1.56205 D30 0.43719 -0.00010 0.00000 0.04080 0.04058 0.47777 D31 -1.44420 0.00042 0.00000 0.00946 0.00947 -1.43473 D32 0.56157 -0.00004 0.00000 0.01277 0.01278 0.57435 D33 2.60328 0.00035 0.00000 0.01092 0.01089 2.61418 D34 0.47158 -0.00035 0.00000 -0.01245 -0.01254 0.45904 D35 2.06543 -0.00029 0.00000 -0.00419 -0.00420 2.06122 D36 -1.37039 -0.00036 0.00000 0.00406 0.00404 -1.36635 D37 -1.54726 0.00033 0.00000 -0.01314 -0.01321 -1.56047 D38 0.04659 0.00038 0.00000 -0.00488 -0.00488 0.04171 D39 2.89395 0.00032 0.00000 0.00337 0.00337 2.89733 D40 2.02548 -0.00047 0.00000 -0.02159 -0.02169 2.00380 D41 -2.66386 -0.00041 0.00000 -0.01334 -0.01335 -2.67720 D42 0.18351 -0.00048 0.00000 -0.00509 -0.00510 0.17841 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.121738 0.001800 NO RMS Displacement 0.028897 0.001200 NO Predicted change in Energy=-2.280958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490355 1.017526 1.076755 2 6 0 1.006319 1.002281 0.846635 3 6 0 -0.110838 3.548954 1.183846 4 6 0 -1.095484 2.436461 1.081727 5 1 0 -0.890107 0.461461 0.223818 6 1 0 -0.821679 0.475874 1.959687 7 1 0 -1.531511 2.653905 0.097397 8 1 0 -1.927842 2.495715 1.780957 9 1 0 -0.642376 4.478042 1.430427 10 1 0 1.346832 -0.002776 1.146423 11 6 0 1.381435 3.224128 2.574735 12 1 0 2.135973 3.858130 2.164073 13 1 0 0.618923 3.711863 3.178079 14 6 0 1.624461 1.902827 2.760274 15 1 0 2.586748 1.493393 2.532142 16 1 0 0.973312 1.304296 3.367391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514338 0.000000 3 C 2.561958 2.801302 0.000000 4 C 1.542589 2.555331 1.489160 0.000000 5 H 1.093851 2.068047 3.325887 2.163056 0.000000 6 H 1.087535 2.203989 3.248237 2.165568 1.737277 7 H 2.172759 3.119263 1.999950 1.098320 2.287835 8 H 2.178833 3.422368 2.183428 1.088693 2.764012 9 H 3.481862 3.891006 1.098426 2.120130 4.201214 10 H 2.102648 1.102706 3.839399 3.452386 2.463862 11 C 3.258318 2.839657 2.065662 2.997436 4.280075 12 H 4.018568 3.341802 2.470748 3.692551 4.945615 13 H 3.592424 3.595489 2.129801 2.993415 4.644345 14 C 2.844370 2.203429 2.864632 3.240429 3.851519 15 H 3.437029 2.362177 3.649685 4.068404 4.299042 16 H 2.733418 2.538999 3.313871 3.284201 3.750300 6 7 8 9 10 6 H 0.000000 7 H 2.952254 0.000000 8 H 2.309827 1.736801 0.000000 9 H 4.040992 2.427964 2.388496 0.000000 10 H 2.364940 4.055030 4.167563 4.910737 0.000000 11 C 3.575598 3.866215 3.480227 2.641506 3.529048 12 H 4.497682 4.378556 4.303202 2.939686 4.070006 13 H 3.745857 3.903107 3.149123 2.287399 4.296046 14 C 2.942913 4.197045 3.732215 3.679507 2.512551 15 H 3.602836 4.922888 4.685130 4.533117 2.386656 16 H 2.426913 4.334564 3.514676 4.054003 2.603968 11 12 13 14 15 11 C 0.000000 12 H 1.067675 0.000000 13 H 1.087811 1.830585 0.000000 14 C 1.356216 2.107204 2.111463 0.000000 15 H 2.109511 2.435293 3.034992 1.070363 0.000000 16 H 2.116749 3.053166 2.440863 1.072765 1.826629 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 -1.276425 -0.802488 0.224484 2 6 0 -0.232545 -1.355866 -0.722780 3 6 0 -0.226065 1.432764 -0.456703 4 6 0 -1.360715 0.737745 0.211963 5 1 0 -2.215978 -1.214958 -0.154487 6 1 0 -1.194962 -1.155669 1.249842 7 1 0 -2.189992 1.055557 -0.434259 8 1 0 -1.610346 1.115994 1.201844 9 1 0 -0.252523 2.498998 -0.194053 10 1 0 -0.073737 -2.403408 -0.417175 11 6 0 1.629208 0.657097 0.015806 12 1 0 2.167572 0.965798 -0.852984 13 1 0 1.498499 1.407108 0.792807 14 6 0 1.561480 -0.656033 0.348109 15 1 0 2.078780 -1.388466 -0.236374 16 1 0 1.223066 -0.960267 1.319573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4980798 3.3952052 2.2424989 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 222.2782426352 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) = -231.390911037 A.U. after 15 cycles Convg = 0.4538D-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 -0.000226037 -0.000115845 -0.000052750 2 6 0.000086459 -0.000346474 0.000157908 3 6 0.000867720 0.000969938 0.001020715 4 6 0.000030661 -0.000008323 -0.000450830 5 1 0.000177564 0.000192028 -0.000322024 6 1 -0.000516932 -0.000251093 0.000026841 7 1 -0.000476018 -0.000405205 -0.000396982 8 1 0.000112669 0.000418121 0.000210043 9 1 0.000197817 0.000306850 0.000220776 10 1 0.000060169 -0.000283362 -0.000620246 11 6 -0.001813768 -0.001857133 0.002175140 12 1 -0.000914312 0.000948088 -0.001176973 13 1 0.000517330 0.000405369 -0.001891916 14 6 0.001203892 -0.000783172 0.000204064 15 1 0.000698931 0.000318629 -0.000055035 16 1 -0.000006146 0.000491584 0.000951269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175140 RMS 0.000757445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001825001 RMS 0.000550795 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 Eigenvalues --- -0.09592 0.00089 0.00384 0.00895 0.00981 Eigenvalues --- 0.01568 0.01844 0.02296 0.02983 0.03734 Eigenvalues --- 0.04035 0.04129 0.04413 0.04673 0.04944 Eigenvalues --- 0.05092 0.06301 0.07012 0.09072 0.09609 Eigenvalues --- 0.09868 0.10082 0.10986 0.11188 0.12038 Eigenvalues --- 0.14165 0.15561 0.22398 0.28746 0.28804 Eigenvalues --- 0.29078 0.29352 0.29381 0.29529 0.29873 Eigenvalues --- 0.30006 0.30164 0.30657 0.31166 0.33304 Eigenvalues --- 0.35495 0.848731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D41 D39 1 0.64785 0.52348 -0.17855 -0.15149 0.14606 A8 D24 D33 D31 D32 1 -0.12593 0.11866 -0.10888 -0.10586 -0.09812 RFO step: Lambda0=1.036931452D-06 Lambda=-3.80885895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074313 RMS(Int)= 0.00023142 Iteration 2 RMS(Cart)= 0.00027645 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 0.00075 0.00000 -0.00120 -0.00124 2.86045 R2 2.91507 0.00064 0.00000 0.00254 0.00246 2.91753 R3 2.06708 0.00009 0.00000 0.00113 0.00113 2.06821 R4 2.05514 0.00030 0.00000 0.00093 0.00093 2.05608 R5 2.08381 0.00011 0.00000 0.00011 0.00011 2.08392 R6 4.16388 0.00135 0.00000 0.02685 0.02687 4.19075 R7 2.81410 0.00046 0.00000 0.00213 0.00210 2.81620 R8 2.07572 0.00021 0.00000 0.00039 0.00039 2.07612 R9 3.90354 -0.00131 0.00000 -0.02722 -0.02719 3.87635 R10 2.07552 0.00046 0.00000 0.00014 0.00014 2.07567 R11 2.05733 0.00007 0.00000 0.00062 0.00062 2.05795 R12 2.01761 0.00037 0.00000 0.00073 0.00073 2.01835 R13 2.05566 -0.00123 0.00000 -0.00257 -0.00257 2.05310 R14 2.56288 0.00040 0.00000 -0.00144 -0.00136 2.56152 R15 2.02269 0.00052 0.00000 0.00095 0.00095 2.02365 R16 2.02723 0.00027 0.00000 0.00140 0.00140 2.02863 A1 1.97954 -0.00015 0.00000 0.00371 0.00360 1.98314 A2 1.81067 0.00014 0.00000 -0.00968 -0.00965 1.80102 A3 2.00365 0.00010 0.00000 0.00624 0.00626 2.00991 A4 1.90367 -0.00019 0.00000 -0.00226 -0.00217 1.90150 A5 1.91347 0.00009 0.00000 0.00089 0.00082 1.91428 A6 1.84266 0.00000 0.00000 -0.00028 -0.00028 1.84239 A7 1.84737 0.00040 0.00000 0.00469 0.00453 1.85190 A8 1.71244 0.00072 0.00000 0.01253 0.01242 1.72487 A9 1.62059 0.00024 0.00000 0.01028 0.01031 1.63090 A10 1.90426 0.00026 0.00000 0.00200 0.00187 1.90613 A11 1.98927 0.00017 0.00000 -0.00604 -0.00618 1.98309 A12 1.90862 -0.00008 0.00000 -0.01306 -0.01300 1.89563 A13 2.01309 -0.00016 0.00000 -0.00164 -0.00179 2.01130 A14 1.91235 -0.00011 0.00000 0.00018 0.00026 1.91262 A15 1.93056 0.00018 0.00000 -0.00064 -0.00065 1.92991 A16 1.74777 0.00023 0.00000 0.00814 0.00818 1.75595 A17 2.00515 -0.00010 0.00000 -0.00309 -0.00304 2.00211 A18 1.83518 -0.00004 0.00000 -0.00197 -0.00198 1.83320 A19 1.72964 -0.00183 0.00000 -0.02542 -0.02540 1.70424 A20 1.36594 -0.00106 0.00000 -0.01230 -0.01240 1.35354 A21 1.95495 0.00170 0.00000 0.02224 0.02222 1.97716 A22 2.02914 -0.00082 0.00000 -0.00762 -0.00785 2.02129 A23 2.09961 0.00039 0.00000 0.00398 0.00401 2.10362 A24 2.07893 0.00081 0.00000 0.00897 0.00904 2.08797 A25 1.80195 -0.00149 0.00000 -0.01446 -0.01454 1.78741 A26 1.48145 0.00078 0.00000 0.01351 0.01353 1.49498 A27 1.66413 0.00110 0.00000 0.00246 0.00241 1.66654 A28 2.09973 0.00007 0.00000 -0.00052 -0.00051 2.09922 A29 2.10857 -0.00047 0.00000 -0.00431 -0.00429 2.10428 A30 2.04081 0.00034 0.00000 0.00492 0.00489 2.04570 D1 2.86883 0.00047 0.00000 -0.00729 -0.00735 2.86148 D2 1.20516 -0.00007 0.00000 -0.02265 -0.02281 1.18236 D3 -1.35140 0.00025 0.00000 -0.01414 -0.01414 -1.36554 D4 -3.01507 -0.00029 0.00000 -0.02950 -0.02959 -3.04466 D5 0.65014 0.00038 0.00000 -0.01749 -0.01749 0.63265 D6 -1.01353 -0.00016 0.00000 -0.03285 -0.03294 -1.04647 D7 -0.23937 0.00016 0.00000 0.03144 0.03143 -0.20794 D8 1.71592 0.00028 0.00000 0.04076 0.04078 1.75671 D9 -2.55196 0.00028 0.00000 0.03811 0.03817 -2.51380 D10 -2.24769 0.00020 0.00000 0.04269 0.04265 -2.20504 D11 -0.29240 0.00032 0.00000 0.05201 0.05200 -0.24040 D12 1.72290 0.00032 0.00000 0.04936 0.04938 1.77229 D13 2.02573 0.00026 0.00000 0.04380 0.04374 2.06947 D14 -2.30216 0.00038 0.00000 0.05312 0.05309 -2.24907 D15 -0.28686 0.00038 0.00000 0.05047 0.05047 -0.23639 D16 -1.36336 0.00078 0.00000 0.02392 0.02385 -1.33951 D17 2.82613 0.00058 0.00000 0.02195 0.02199 2.84812 D18 0.79046 0.00025 0.00000 0.01632 0.01630 0.80676 D19 3.06183 0.00027 0.00000 0.01631 0.01620 3.07803 D20 0.96813 0.00007 0.00000 0.01434 0.01434 0.98247 D21 -1.06754 -0.00026 0.00000 0.00871 0.00866 -1.05888 D22 -2.89661 0.00015 0.00000 -0.00853 -0.00843 -2.90504 D23 1.33643 0.00021 0.00000 -0.01311 -0.01307 1.32336 D24 -0.61940 0.00016 0.00000 -0.01430 -0.01428 -0.63369 D25 -0.75782 0.00036 0.00000 -0.02816 -0.02805 -0.78587 D26 -2.80796 0.00042 0.00000 -0.03274 -0.03270 -2.84065 D27 1.51939 0.00037 0.00000 -0.03393 -0.03390 1.48549 D28 2.71205 0.00002 0.00000 0.02178 0.02162 2.73367 D29 -1.56205 -0.00062 0.00000 0.01691 0.01705 -1.54500 D30 0.47777 -0.00016 0.00000 0.02169 0.02178 0.49955 D31 -1.43473 0.00041 0.00000 0.01036 0.01024 -1.42449 D32 0.57435 -0.00023 0.00000 0.00550 0.00568 0.58003 D33 2.61418 0.00023 0.00000 0.01027 0.01040 2.62458 D34 0.45904 -0.00033 0.00000 -0.01853 -0.01852 0.44052 D35 2.06122 -0.00027 0.00000 -0.01121 -0.01123 2.04999 D36 -1.36635 -0.00048 0.00000 -0.01003 -0.01006 -1.37641 D37 -1.56047 0.00045 0.00000 -0.00538 -0.00537 -1.56585 D38 0.04171 0.00051 0.00000 0.00194 0.00191 0.04362 D39 2.89733 0.00030 0.00000 0.00311 0.00308 2.90041 D40 2.00380 -0.00037 0.00000 -0.01774 -0.01768 1.98612 D41 -2.67720 -0.00031 0.00000 -0.01042 -0.01039 -2.68760 D42 0.17841 -0.00052 0.00000 -0.00925 -0.00923 0.16918 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.055213 0.001800 NO RMS Displacement 0.020735 0.001200 NO Predicted change in Energy=-1.962834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494189 1.015510 1.068039 2 6 0 1.004198 0.990685 0.854825 3 6 0 -0.098325 3.544945 1.177045 4 6 0 -1.092740 2.438504 1.088535 5 1 0 -0.879637 0.480393 0.194601 6 1 0 -0.847771 0.456791 1.932111 7 1 0 -1.553590 2.658130 0.115984 8 1 0 -1.908004 2.500462 1.807890 9 1 0 -0.618654 4.479503 1.427761 10 1 0 1.338449 -0.018079 1.149378 11 6 0 1.371320 3.219732 2.570644 12 1 0 2.111852 3.863718 2.149156 13 1 0 0.597406 3.708285 3.156093 14 6 0 1.636163 1.905913 2.773404 15 1 0 2.605486 1.509709 2.549362 16 1 0 0.991847 1.307879 3.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513684 0.000000 3 C 2.562544 2.800648 0.000000 4 C 1.543890 2.558896 1.490271 0.000000 5 H 1.094447 2.060371 3.311665 2.163037 0.000000 6 H 1.088029 2.208026 3.266265 2.167675 1.737962 7 H 2.174153 3.141423 2.007508 1.098396 2.280993 8 H 2.179756 3.415945 2.182624 1.089020 2.782250 9 H 3.484844 3.890212 1.098635 2.122619 4.193050 10 H 2.105583 1.102765 3.841904 3.456758 2.465761 11 C 3.255232 2.836805 2.051277 2.979690 4.268063 12 H 4.009059 3.340136 2.435467 3.664091 4.920994 13 H 3.578070 3.584224 2.104127 2.956981 4.622919 14 C 2.870450 2.217649 2.871104 3.251053 3.874478 15 H 3.470811 2.388506 3.651853 4.083326 4.330181 16 H 2.771852 2.554518 3.329878 3.304309 3.794054 6 7 8 9 10 6 H 0.000000 7 H 2.939794 0.000000 8 H 2.305670 1.735804 0.000000 9 H 4.060674 2.431515 2.392389 0.000000 10 H 2.370175 4.073559 4.161267 4.912839 0.000000 11 C 3.600823 3.859514 3.442834 2.617862 3.536169 12 H 4.518144 4.361502 4.258423 2.890547 4.082408 13 H 3.762829 3.869351 3.090884 2.249602 4.296724 14 C 2.996273 4.219270 3.721132 3.676727 2.535318 15 H 3.662596 4.953596 4.680059 4.524681 2.428883 16 H 2.496529 4.361034 3.511839 4.062204 2.626145 11 12 13 14 15 11 C 0.000000 12 H 1.068063 0.000000 13 H 1.086452 1.825274 0.000000 14 C 1.355498 2.109258 2.115186 0.000000 15 H 2.108980 2.438278 3.038790 1.070869 0.000000 16 H 2.114184 3.053733 2.443774 1.073505 1.830428 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 -1.286646 -0.799714 0.219586 2 6 0 -0.237266 -1.361516 -0.715519 3 6 0 -0.220619 1.427829 -0.464717 4 6 0 -1.353581 0.742724 0.219341 5 1 0 -2.221988 -1.196077 -0.187657 6 1 0 -1.236514 -1.164137 1.243543 7 1 0 -2.195835 1.074606 -0.402701 8 1 0 -1.575451 1.116341 1.217915 9 1 0 -0.232297 2.494799 -0.203111 10 1 0 -0.088420 -2.411449 -0.412905 11 6 0 1.617928 0.655876 0.016497 12 1 0 2.140935 0.979582 -0.856679 13 1 0 1.471166 1.408450 0.786217 14 6 0 1.577452 -0.657987 0.347407 15 1 0 2.103938 -1.379884 -0.242878 16 1 0 1.250842 -0.965511 1.322686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941556 3.3897408 2.2388604 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 222.1758922676 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) = -231.391101899 A.U. after 15 cycles Convg = 0.2236D-08 -V/T = 2.0015 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 -0.000142016 -0.000250919 0.000109606 2 6 0.000324417 -0.000046726 -0.000250403 3 6 -0.000212970 -0.000194255 0.000597393 4 6 -0.000235178 0.000172680 -0.000629133 5 1 0.000098170 0.000094548 -0.000032940 6 1 -0.000016869 -0.000023956 0.000021754 7 1 -0.000159826 -0.000223389 0.000020723 8 1 0.000254789 0.000171715 0.000109684 9 1 -0.000013346 0.000126819 -0.000167771 10 1 -0.000250588 -0.000071985 0.000016348 11 6 0.000309548 0.000652711 -0.000227685 12 1 0.000189281 0.000042799 0.000114361 13 1 -0.000109606 -0.000096785 0.000013711 14 6 -0.000149614 -0.000292557 0.000356213 15 1 -0.000042912 0.000089082 -0.000051278 16 1 0.000156722 -0.000149782 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652711 RMS 0.000225573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000487162 RMS 0.000110776 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 Eigenvalues --- -0.09361 0.00004 0.00371 0.00860 0.01078 Eigenvalues --- 0.01704 0.01807 0.02274 0.03010 0.03722 Eigenvalues --- 0.04056 0.04120 0.04439 0.04687 0.04933 Eigenvalues --- 0.05090 0.06313 0.07008 0.09061 0.09610 Eigenvalues --- 0.09863 0.10083 0.10952 0.11195 0.12040 Eigenvalues --- 0.14196 0.15651 0.22471 0.28749 0.28806 Eigenvalues --- 0.29078 0.29353 0.29380 0.29529 0.29874 Eigenvalues --- 0.30009 0.30175 0.30654 0.31186 0.33312 Eigenvalues --- 0.35509 0.848661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 A11 D39 D41 1 0.64562 0.50433 -0.17506 0.15836 -0.15437 D24 A8 D31 D33 D22 1 0.13074 -0.11953 -0.11435 -0.11333 0.10549 RFO step: Lambda0=3.906882742D-08 Lambda=-1.37297306D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03067051 RMS(Int)= 0.00073448 Iteration 2 RMS(Cart)= 0.00081035 RMS(Int)= 0.00011028 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86045 0.00014 0.00000 0.00005 0.00010 2.86055 R2 2.91753 0.00016 0.00000 0.00230 0.00226 2.91979 R3 2.06821 -0.00005 0.00000 0.00033 0.00033 2.06854 R4 2.05608 0.00004 0.00000 0.00030 0.00030 2.05638 R5 2.08392 -0.00001 0.00000 0.00094 0.00094 2.08486 R6 4.19075 0.00027 0.00000 0.02202 0.02202 4.21277 R7 2.81620 0.00008 0.00000 0.00433 0.00425 2.82046 R8 2.07612 0.00008 0.00000 0.00134 0.00134 2.07746 R9 3.87635 0.00018 0.00000 -0.00687 -0.00686 3.86949 R10 2.07567 0.00000 0.00000 -0.00345 -0.00345 2.07221 R11 2.05795 -0.00011 0.00000 0.00030 0.00030 2.05825 R12 2.01835 0.00011 0.00000 0.00100 0.00100 2.01934 R13 2.05310 0.00004 0.00000 0.00134 0.00134 2.05444 R14 2.56152 0.00049 0.00000 -0.00006 0.00000 2.56152 R15 2.02365 -0.00006 0.00000 -0.00008 -0.00008 2.02356 R16 2.02863 -0.00001 0.00000 -0.00005 -0.00005 2.02858 A1 1.98314 0.00000 0.00000 0.00158 0.00124 1.98438 A2 1.80102 -0.00002 0.00000 -0.00703 -0.00697 1.79405 A3 2.00991 -0.00001 0.00000 0.00110 0.00124 2.01114 A4 1.90150 -0.00004 0.00000 -0.00058 -0.00046 1.90104 A5 1.91428 0.00003 0.00000 0.00303 0.00309 1.91738 A6 1.84239 0.00003 0.00000 0.00107 0.00103 1.84341 A7 1.85190 -0.00013 0.00000 -0.00455 -0.00451 1.84739 A8 1.72487 0.00001 0.00000 -0.00140 -0.00151 1.72336 A9 1.63090 0.00006 0.00000 0.01015 0.01023 1.64112 A10 1.90613 -0.00004 0.00000 -0.00568 -0.00566 1.90047 A11 1.98309 0.00023 0.00000 -0.01139 -0.01190 1.97119 A12 1.89563 0.00002 0.00000 -0.00879 -0.00884 1.88678 A13 2.01130 -0.00004 0.00000 -0.00513 -0.00573 2.00557 A14 1.91262 -0.00014 0.00000 0.00601 0.00608 1.91870 A15 1.92991 0.00015 0.00000 -0.00272 -0.00270 1.92721 A16 1.75595 0.00025 0.00000 0.02096 0.02115 1.77710 A17 2.00211 -0.00022 0.00000 -0.01310 -0.01304 1.98907 A18 1.83320 0.00001 0.00000 -0.00226 -0.00224 1.83096 A19 1.70424 0.00022 0.00000 0.01141 0.01143 1.71568 A20 1.35354 0.00004 0.00000 -0.00569 -0.00562 1.34792 A21 1.97716 -0.00022 0.00000 -0.00714 -0.00730 1.96986 A22 2.02129 0.00007 0.00000 0.00352 0.00352 2.02481 A23 2.10362 0.00000 0.00000 0.00026 0.00038 2.10400 A24 2.08797 -0.00008 0.00000 -0.00321 -0.00333 2.08464 A25 1.78741 0.00007 0.00000 0.00117 0.00111 1.78852 A26 1.49498 -0.00002 0.00000 0.00156 0.00164 1.49662 A27 1.66654 -0.00006 0.00000 -0.01082 -0.01082 1.65572 A28 2.09922 -0.00007 0.00000 -0.00093 -0.00090 2.09832 A29 2.10428 0.00012 0.00000 0.00521 0.00516 2.10944 A30 2.04570 -0.00005 0.00000 -0.00219 -0.00221 2.04349 D1 2.86148 0.00007 0.00000 -0.01937 -0.01943 2.84204 D2 1.18236 0.00003 0.00000 -0.02882 -0.02893 1.15342 D3 -1.36554 0.00001 0.00000 -0.02363 -0.02366 -1.38921 D4 -3.04466 -0.00003 0.00000 -0.03308 -0.03317 -3.07783 D5 0.63265 0.00003 0.00000 -0.02621 -0.02619 0.60646 D6 -1.04647 -0.00001 0.00000 -0.03566 -0.03569 -1.08216 D7 -0.20794 -0.00013 0.00000 0.05322 0.05318 -0.15476 D8 1.75671 0.00007 0.00000 0.08039 0.08033 1.83704 D9 -2.51380 0.00009 0.00000 0.07961 0.07962 -2.43418 D10 -2.20504 -0.00008 0.00000 0.06136 0.06136 -2.14368 D11 -0.24040 0.00012 0.00000 0.08853 0.08851 -0.15189 D12 1.77229 0.00014 0.00000 0.08774 0.08779 1.86008 D13 2.06947 -0.00011 0.00000 0.05875 0.05869 2.12816 D14 -2.24907 0.00008 0.00000 0.08591 0.08584 -2.16323 D15 -0.23639 0.00010 0.00000 0.08513 0.08513 -0.15126 D16 -1.33951 -0.00006 0.00000 -0.00419 -0.00410 -1.34362 D17 2.84812 0.00002 0.00000 -0.00361 -0.00357 2.84454 D18 0.80676 0.00006 0.00000 -0.00191 -0.00187 0.80489 D19 3.07803 0.00007 0.00000 -0.00124 -0.00119 3.07683 D20 0.98247 0.00014 0.00000 -0.00066 -0.00066 0.98181 D21 -1.05888 0.00019 0.00000 0.00105 0.00104 -1.05784 D22 -2.90504 -0.00008 0.00000 -0.03815 -0.03819 -2.94323 D23 1.32336 -0.00005 0.00000 -0.05623 -0.05626 1.26709 D24 -0.63369 -0.00012 0.00000 -0.06050 -0.06049 -0.69418 D25 -0.78587 0.00007 0.00000 -0.06125 -0.06127 -0.84713 D26 -2.84065 0.00010 0.00000 -0.07933 -0.07934 -2.91999 D27 1.48549 0.00003 0.00000 -0.08360 -0.08357 1.40192 D28 2.73367 -0.00005 0.00000 0.03461 0.03449 2.76816 D29 -1.54500 -0.00002 0.00000 0.03588 0.03575 -1.50925 D30 0.49955 -0.00008 0.00000 0.03048 0.03033 0.52988 D31 -1.42449 0.00006 0.00000 0.01339 0.01339 -1.41110 D32 0.58003 0.00009 0.00000 0.01467 0.01465 0.59468 D33 2.62458 0.00003 0.00000 0.00927 0.00923 2.63381 D34 0.44052 0.00007 0.00000 -0.00365 -0.00375 0.43677 D35 2.04999 0.00006 0.00000 -0.00133 -0.00137 2.04862 D36 -1.37641 0.00006 0.00000 0.00683 0.00681 -1.36960 D37 -1.56585 -0.00005 0.00000 -0.01353 -0.01360 -1.57944 D38 0.04362 -0.00005 0.00000 -0.01122 -0.01122 0.03240 D39 2.90041 -0.00006 0.00000 -0.00306 -0.00304 2.89737 D40 1.98612 -0.00004 0.00000 -0.01593 -0.01601 1.97011 D41 -2.68760 -0.00005 0.00000 -0.01361 -0.01363 -2.70123 D42 0.16918 -0.00005 0.00000 -0.00545 -0.00545 0.16374 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.123607 0.001800 NO RMS Displacement 0.030772 0.001200 NO Predicted change in Energy=-4.618693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491348 1.010371 1.053830 2 6 0 1.008767 0.984065 0.852927 3 6 0 -0.079440 3.535844 1.153389 4 6 0 -1.086462 2.435424 1.102335 5 1 0 -0.864526 0.500090 0.160214 6 1 0 -0.856606 0.428342 1.897621 7 1 0 -1.610503 2.653851 0.164181 8 1 0 -1.853016 2.501104 1.873300 9 1 0 -0.593805 4.478312 1.389478 10 1 0 1.334498 -0.027998 1.147569 11 6 0 1.367464 3.228586 2.569341 12 1 0 2.119056 3.870869 2.163795 13 1 0 0.577608 3.716670 3.134868 14 6 0 1.625368 1.915016 2.782414 15 1 0 2.596577 1.515500 2.573117 16 1 0 0.970179 1.316037 3.385991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513736 0.000000 3 C 2.560781 2.790349 0.000000 4 C 1.545086 2.560982 1.492523 0.000000 5 H 1.094623 2.055070 3.289158 2.163878 0.000000 6 H 1.088188 2.209034 3.288531 2.171103 1.738906 7 H 2.178305 3.181687 2.024993 1.096569 2.279295 8 H 2.178981 3.395935 2.175898 1.089177 2.813509 9 H 3.485652 3.881480 1.099343 2.120979 4.172605 10 H 2.102548 1.103262 3.834087 3.454206 2.467682 11 C 3.266869 2.848265 2.047647 2.966979 4.269703 12 H 4.028484 3.359279 2.442652 3.669134 4.927297 13 H 3.577351 3.586124 2.095392 2.922654 4.612451 14 C 2.878693 2.229302 2.861324 3.232261 3.882979 15 H 3.478313 2.400545 3.641220 4.071146 4.339631 16 H 2.769200 2.555016 3.318698 3.270761 3.799678 6 7 8 9 10 6 H 0.000000 7 H 2.919942 0.000000 8 H 2.299949 1.732984 0.000000 9 H 4.090175 2.421504 2.393543 0.000000 10 H 2.360458 4.102730 4.133193 4.907515 0.000000 11 C 3.638552 3.870840 3.374196 2.607771 3.553570 12 H 4.558115 4.403317 4.211651 2.885857 4.104803 13 H 3.794845 3.839582 2.996179 2.235776 4.306365 14 C 3.025435 4.227515 3.642684 3.665445 2.555900 15 H 3.682754 4.979792 4.610860 4.511961 2.451003 16 H 2.518014 4.339323 3.415120 4.053652 2.636227 11 12 13 14 15 11 C 0.000000 12 H 1.068591 0.000000 13 H 1.087162 1.828339 0.000000 14 C 1.355500 2.109924 2.113760 0.000000 15 H 2.108410 2.437895 3.039235 1.070824 0.000000 16 H 2.117213 3.056280 2.445447 1.073477 1.829130 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 -1.315974 -0.767776 0.211518 2 6 0 -0.277428 -1.359324 -0.717402 3 6 0 -0.182350 1.419813 -0.486299 4 6 0 -1.319856 0.777123 0.235263 5 1 0 -2.257518 -1.118465 -0.222891 6 1 0 -1.301332 -1.153063 1.229109 7 1 0 -2.183626 1.157428 -0.323067 8 1 0 -1.461084 1.141217 1.252021 9 1 0 -0.164127 2.490976 -0.239657 10 1 0 -0.165491 -2.413515 -0.411892 11 6 0 1.634804 0.620338 0.015348 12 1 0 2.181816 0.925223 -0.850509 13 1 0 1.487759 1.380477 0.778556 14 6 0 1.558024 -0.689418 0.355971 15 1 0 2.071029 -1.428418 -0.224865 16 1 0 1.209259 -0.986392 1.326807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917591 3.3870463 2.2448843 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 222.1708224515 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) = -231.391090131 A.U. after 15 cycles Convg = 0.5458D-08 -V/T = 2.0015 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 -0.000184550 0.000053549 -0.000172124 2 6 -0.000129445 -0.000530867 0.000321079 3 6 -0.000431482 0.000897699 -0.000422648 4 6 0.000482424 -0.000321795 0.000511833 5 1 -0.000048630 -0.000000990 -0.000042034 6 1 0.000012695 0.000117233 -0.000117794 7 1 0.000162060 0.000076273 -0.000183916 8 1 -0.000096792 -0.000082998 -0.000022675 9 1 0.000073815 -0.000027107 0.000161636 10 1 0.000240528 0.000066916 -0.000049659 11 6 -0.000754191 -0.000663468 0.000106523 12 1 -0.000393973 -0.000134601 -0.000126227 13 1 0.000618654 0.000148554 0.000028180 14 6 0.000680944 0.000302006 0.000183147 15 1 0.000053598 -0.000035078 -0.000022934 16 1 -0.000285656 0.000134674 -0.000152387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897699 RMS 0.000315571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000532062 RMS 0.000164311 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 Eigenvalues --- -0.09043 0.00015 0.00173 0.00740 0.01124 Eigenvalues --- 0.01702 0.01803 0.02276 0.02989 0.03698 Eigenvalues --- 0.04069 0.04125 0.04501 0.04696 0.05001 Eigenvalues --- 0.05093 0.06309 0.06981 0.09067 0.09616 Eigenvalues --- 0.09856 0.10083 0.10954 0.11198 0.12063 Eigenvalues --- 0.14208 0.15881 0.22586 0.28752 0.28807 Eigenvalues --- 0.29079 0.29355 0.29380 0.29530 0.29876 Eigenvalues --- 0.30016 0.30198 0.30654 0.31197 0.33326 Eigenvalues --- 0.35521 0.848621000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D39 A11 D41 1 0.62399 0.51148 0.17318 -0.16377 -0.16051 D24 D33 D31 A8 D32 1 0.12980 -0.12560 -0.12382 -0.12070 -0.11456 RFO step: Lambda0=1.301580870D-06 Lambda=-5.99716413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01609250 RMS(Int)= 0.00016234 Iteration 2 RMS(Cart)= 0.00018100 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86055 0.00005 0.00000 -0.00168 -0.00170 2.85884 R2 2.91979 0.00009 0.00000 0.00020 0.00021 2.92000 R3 2.06854 0.00005 0.00000 0.00138 0.00138 2.06992 R4 2.05638 -0.00016 0.00000 -0.00013 -0.00013 2.05624 R5 2.08486 0.00000 0.00000 -0.00075 -0.00075 2.08411 R6 4.21277 0.00001 0.00000 -0.00792 -0.00788 4.20489 R7 2.82046 0.00008 0.00000 -0.00214 -0.00211 2.81834 R8 2.07746 -0.00002 0.00000 -0.00151 -0.00151 2.07594 R9 3.86949 0.00007 0.00000 -0.02571 -0.02573 3.84376 R10 2.07221 0.00010 0.00000 0.00164 0.00164 2.07385 R11 2.05825 0.00005 0.00000 0.00057 0.00057 2.05882 R12 2.01934 -0.00031 0.00000 -0.00014 -0.00014 2.01920 R13 2.05444 -0.00037 0.00000 0.00057 0.00057 2.05501 R14 2.56152 -0.00015 0.00000 0.00369 0.00366 2.56519 R15 2.02356 0.00007 0.00000 0.00076 0.00076 2.02432 R16 2.02858 0.00001 0.00000 0.00102 0.00102 2.02960 A1 1.98438 0.00006 0.00000 0.00343 0.00332 1.98770 A2 1.79405 0.00003 0.00000 -0.00681 -0.00675 1.78729 A3 2.01114 0.00000 0.00000 0.00619 0.00620 2.01735 A4 1.90104 0.00005 0.00000 -0.00169 -0.00168 1.89936 A5 1.91738 -0.00014 0.00000 -0.00265 -0.00263 1.91474 A6 1.84341 0.00001 0.00000 0.00063 0.00063 1.84404 A7 1.84739 0.00028 0.00000 0.00394 0.00398 1.85137 A8 1.72336 -0.00006 0.00000 0.00154 0.00147 1.72483 A9 1.64112 0.00006 0.00000 0.00162 0.00161 1.64273 A10 1.90047 0.00028 0.00000 0.00538 0.00538 1.90585 A11 1.97119 -0.00053 0.00000 0.00392 0.00382 1.97501 A12 1.88678 0.00012 0.00000 -0.00002 0.00000 1.88679 A13 2.00557 0.00043 0.00000 0.00573 0.00567 2.01124 A14 1.91870 0.00001 0.00000 -0.00224 -0.00220 1.91650 A15 1.92721 -0.00029 0.00000 -0.00205 -0.00207 1.92514 A16 1.77710 -0.00030 0.00000 -0.00362 -0.00361 1.77349 A17 1.98907 0.00001 0.00000 0.00162 0.00166 1.99073 A18 1.83096 0.00011 0.00000 -0.00033 -0.00034 1.83061 A19 1.71568 -0.00039 0.00000 0.00258 0.00268 1.71835 A20 1.34792 0.00004 0.00000 0.00918 0.00921 1.35713 A21 1.96986 0.00042 0.00000 0.00314 0.00297 1.97283 A22 2.02481 -0.00015 0.00000 -0.00620 -0.00625 2.01856 A23 2.10400 0.00004 0.00000 -0.00221 -0.00221 2.10179 A24 2.08464 0.00007 0.00000 0.00231 0.00226 2.08691 A25 1.78852 0.00005 0.00000 -0.00340 -0.00348 1.78503 A26 1.49662 -0.00007 0.00000 -0.00851 -0.00849 1.48813 A27 1.65572 -0.00001 0.00000 0.00392 0.00398 1.65970 A28 2.09832 0.00018 0.00000 0.00228 0.00229 2.10061 A29 2.10944 -0.00027 0.00000 -0.00148 -0.00151 2.10793 A30 2.04349 0.00011 0.00000 0.00140 0.00139 2.04488 D1 2.84204 -0.00012 0.00000 -0.01436 -0.01435 2.82770 D2 1.15342 -0.00021 0.00000 -0.01728 -0.01726 1.13617 D3 -1.38921 -0.00001 0.00000 -0.01890 -0.01889 -1.40810 D4 -3.07783 -0.00011 0.00000 -0.02182 -0.02181 -3.09963 D5 0.60646 0.00002 0.00000 -0.01950 -0.01949 0.58697 D6 -1.08216 -0.00007 0.00000 -0.02242 -0.02240 -1.10456 D7 -0.15476 0.00015 0.00000 0.01267 0.01270 -0.14205 D8 1.83704 0.00005 0.00000 0.01008 0.01010 1.84714 D9 -2.43418 0.00002 0.00000 0.00719 0.00722 -2.42696 D10 -2.14368 0.00005 0.00000 0.02018 0.02020 -2.12348 D11 -0.15189 -0.00005 0.00000 0.01759 0.01760 -0.13429 D12 1.86008 -0.00008 0.00000 0.01470 0.01472 1.87480 D13 2.12816 0.00008 0.00000 0.02182 0.02183 2.14999 D14 -2.16323 -0.00002 0.00000 0.01924 0.01923 -2.14400 D15 -0.15126 -0.00005 0.00000 0.01634 0.01635 -0.13491 D16 -1.34362 0.00034 0.00000 -0.00726 -0.00717 -1.35078 D17 2.84454 0.00018 0.00000 -0.00764 -0.00762 2.83692 D18 0.80489 0.00007 0.00000 -0.00840 -0.00835 0.79654 D19 3.07683 0.00006 0.00000 -0.01175 -0.01169 3.06514 D20 0.98181 -0.00011 0.00000 -0.01214 -0.01215 0.96966 D21 -1.05784 -0.00022 0.00000 -0.01289 -0.01288 -1.07072 D22 -2.94323 0.00013 0.00000 0.00009 0.00011 -2.94313 D23 1.26709 0.00010 0.00000 0.00230 0.00231 1.26940 D24 -0.69418 0.00013 0.00000 0.00407 0.00408 -0.69010 D25 -0.84713 0.00014 0.00000 0.00627 0.00632 -0.84081 D26 -2.91999 0.00011 0.00000 0.00848 0.00853 -2.91146 D27 1.40192 0.00014 0.00000 0.01026 0.01030 1.41222 D28 2.76816 -0.00011 0.00000 -0.03120 -0.03119 2.73696 D29 -1.50925 -0.00020 0.00000 -0.03753 -0.03753 -1.54678 D30 0.52988 -0.00012 0.00000 -0.03186 -0.03183 0.49805 D31 -1.41110 -0.00001 0.00000 -0.02200 -0.02199 -1.43309 D32 0.59468 -0.00010 0.00000 -0.02832 -0.02833 0.56635 D33 2.63381 -0.00002 0.00000 -0.02265 -0.02263 2.61118 D34 0.43677 -0.00012 0.00000 0.02530 0.02533 0.46210 D35 2.04862 -0.00013 0.00000 0.01377 0.01377 2.06239 D36 -1.36960 -0.00004 0.00000 0.02332 0.02335 -1.34625 D37 -1.57944 0.00004 0.00000 0.02070 0.02075 -1.55870 D38 0.03240 0.00002 0.00000 0.00918 0.00919 0.04159 D39 2.89737 0.00012 0.00000 0.01873 0.01877 2.91614 D40 1.97011 0.00020 0.00000 0.03912 0.03911 2.00923 D41 -2.70123 0.00018 0.00000 0.02759 0.02756 -2.67367 D42 0.16374 0.00028 0.00000 0.03714 0.03714 0.20087 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.057236 0.001800 NO RMS Displacement 0.016087 0.001200 NO Predicted change in Energy=-2.978438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487530 1.007450 1.048655 2 6 0 1.013232 0.979778 0.859927 3 6 0 -0.085455 3.537564 1.166205 4 6 0 -1.084273 2.431444 1.110112 5 1 0 -0.848032 0.512024 0.140693 6 1 0 -0.867912 0.414117 1.877670 7 1 0 -1.609455 2.655337 0.172871 8 1 0 -1.851956 2.486655 1.881204 9 1 0 -0.599985 4.476827 1.410818 10 1 0 1.339977 -0.030431 1.158303 11 6 0 1.368447 3.232874 2.555669 12 1 0 2.123195 3.860455 2.133507 13 1 0 0.600878 3.742779 3.133085 14 6 0 1.616773 1.918212 2.785098 15 1 0 2.584191 1.506242 2.580388 16 1 0 0.951717 1.330753 3.390164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512835 0.000000 3 C 2.564558 2.800569 0.000000 4 C 1.545199 2.563095 1.491403 0.000000 5 H 1.095355 2.049486 3.284370 2.163275 0.000000 6 H 1.088118 2.212346 3.297626 2.169232 1.739848 7 H 2.177440 3.187166 2.021785 1.097436 2.274773 8 H 2.177807 3.394552 2.176272 1.089481 2.817163 9 H 3.490040 3.890411 1.098541 2.123334 4.170660 10 H 2.104520 1.102866 3.842201 3.455451 2.473292 11 C 3.266229 2.842211 2.034030 2.957661 4.260037 12 H 4.016519 3.339510 2.432708 3.657494 4.900152 13 H 3.607146 3.601591 2.093271 2.941386 4.635896 14 C 2.876250 2.225130 2.853190 3.219416 3.878854 15 H 3.468497 2.388528 3.640493 4.058983 4.326747 16 H 2.767422 2.555204 3.300263 3.248910 3.803745 6 7 8 9 10 6 H 0.000000 7 H 2.911922 0.000000 8 H 2.294291 1.733685 0.000000 9 H 4.098212 2.422678 2.397807 0.000000 10 H 2.364294 4.108963 4.128771 4.913511 0.000000 11 C 3.661471 3.857354 3.373831 2.594770 3.550015 12 H 4.570494 4.385098 4.213408 2.884078 4.086985 13 H 3.848818 3.851100 3.026788 2.224208 4.322401 14 C 3.042924 4.216116 3.629357 3.653652 2.553485 15 H 3.688301 4.970234 4.596680 4.509018 2.435520 16 H 2.537500 4.320313 3.387278 4.027825 2.642873 11 12 13 14 15 11 C 0.000000 12 H 1.068515 0.000000 13 H 1.087462 1.824953 0.000000 14 C 1.357439 2.110294 2.117117 0.000000 15 H 2.111848 2.440192 3.039918 1.071225 0.000000 16 H 2.118515 3.057931 2.450928 1.074017 1.830712 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 -1.327690 -0.754036 0.203522 2 6 0 -0.288106 -1.362798 -0.711544 3 6 0 -0.159808 1.425068 -0.478029 4 6 0 -1.305600 0.790675 0.235406 5 1 0 -2.266404 -1.084737 -0.253925 6 1 0 -1.343819 -1.141823 1.220066 7 1 0 -2.161679 1.186491 -0.325687 8 1 0 -1.448365 1.149832 1.254029 9 1 0 -0.124383 2.493723 -0.226007 10 1 0 -0.187331 -2.416264 -0.401114 11 6 0 1.636924 0.602176 0.003509 12 1 0 2.178399 0.882713 -0.873889 13 1 0 1.528816 1.377697 0.758130 14 6 0 1.543521 -0.702693 0.365771 15 1 0 2.043767 -1.459741 -0.203574 16 1 0 1.185554 -0.978242 1.340166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4867153 3.4037051 2.2483006 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 222.3053073399 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) = -231.391101592 A.U. after 15 cycles Convg = 0.4520D-08 -V/T = 2.0015 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 -0.000133645 -0.000170233 -0.000703389 2 6 0.000107416 0.000589323 0.000852809 3 6 0.000822765 -0.000785758 0.001183769 4 6 -0.000292857 0.000183769 -0.000548735 5 1 -0.000309885 0.000122629 0.000347134 6 1 0.000339207 -0.000033690 0.000069615 7 1 0.000019745 -0.000005783 0.000268839 8 1 0.000123615 0.000070550 -0.000081971 9 1 -0.000152406 -0.000004757 -0.000298123 10 1 0.000017679 -0.000072094 -0.000213636 11 6 -0.000171325 0.000149074 -0.000625914 12 1 0.000215041 -0.000202620 0.000375238 13 1 -0.000020892 -0.000519506 -0.000168942 14 6 -0.000752474 -0.000131730 -0.000862934 15 1 -0.000239070 0.000313845 0.000076121 16 1 0.000427085 0.000496982 0.000330120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183769 RMS 0.000417282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000950321 RMS 0.000225854 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 Eigenvalues --- -0.09233 0.00007 0.00110 0.00786 0.01227 Eigenvalues --- 0.01708 0.01811 0.02381 0.03002 0.03740 Eigenvalues --- 0.04064 0.04123 0.04495 0.04687 0.05005 Eigenvalues --- 0.05093 0.06325 0.06986 0.09091 0.09611 Eigenvalues --- 0.09869 0.10084 0.10942 0.11197 0.12067 Eigenvalues --- 0.14209 0.15875 0.22599 0.28746 0.28805 Eigenvalues --- 0.29078 0.29356 0.29381 0.29530 0.29875 Eigenvalues --- 0.30018 0.30197 0.30660 0.31185 0.33320 Eigenvalues --- 0.35523 0.848541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 A11 D39 1 0.64128 0.51093 -0.17190 -0.16898 0.15787 D24 A8 D22 D33 D23 1 0.12831 -0.12025 0.10837 -0.10523 0.10490 RFO step: Lambda0=1.580602580D-05 Lambda=-4.49972149D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.03738760 RMS(Int)= 0.00066511 Iteration 2 RMS(Cart)= 0.00084002 RMS(Int)= 0.00014009 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85884 0.00002 0.00000 0.00110 0.00114 2.85999 R2 2.92000 -0.00025 0.00000 -0.00171 -0.00166 2.91835 R3 2.06992 -0.00024 0.00000 -0.00140 -0.00140 2.06852 R4 2.05624 -0.00005 0.00000 -0.00009 -0.00009 2.05616 R5 2.08411 0.00001 0.00000 -0.00023 -0.00023 2.08389 R6 4.20489 -0.00038 0.00000 -0.02556 -0.02556 4.17933 R7 2.81834 -0.00023 0.00000 -0.00075 -0.00075 2.81759 R8 2.07594 0.00000 0.00000 0.00040 0.00040 2.07634 R9 3.84376 -0.00076 0.00000 0.03625 0.03621 3.87997 R10 2.07385 -0.00024 0.00000 0.00102 0.00102 2.07487 R11 2.05882 -0.00014 0.00000 -0.00050 -0.00050 2.05832 R12 2.01920 -0.00012 0.00000 -0.00096 -0.00096 2.01824 R13 2.05501 -0.00032 0.00000 -0.00230 -0.00230 2.05271 R14 2.56519 -0.00095 0.00000 -0.00326 -0.00330 2.56189 R15 2.02432 -0.00035 0.00000 -0.00101 -0.00101 2.02331 R16 2.02960 -0.00035 0.00000 -0.00074 -0.00074 2.02886 A1 1.98770 -0.00028 0.00000 -0.00335 -0.00371 1.98399 A2 1.78729 0.00037 0.00000 0.01002 0.01013 1.79743 A3 2.01735 -0.00018 0.00000 -0.00568 -0.00559 2.01176 A4 1.89936 -0.00014 0.00000 0.00202 0.00214 1.90150 A5 1.91474 0.00029 0.00000 -0.00023 -0.00018 1.91456 A6 1.84404 -0.00006 0.00000 -0.00140 -0.00143 1.84261 A7 1.85137 -0.00011 0.00000 -0.00100 -0.00086 1.85051 A8 1.72483 0.00030 0.00000 0.00825 0.00786 1.73269 A9 1.64273 0.00011 0.00000 -0.01049 -0.01037 1.63236 A10 1.90585 -0.00031 0.00000 -0.00068 -0.00052 1.90533 A11 1.97501 0.00052 0.00000 0.00174 0.00133 1.97634 A12 1.88679 0.00003 0.00000 0.00891 0.00904 1.89583 A13 2.01124 -0.00033 0.00000 0.00007 -0.00039 2.01086 A14 1.91650 0.00004 0.00000 -0.00288 -0.00278 1.91372 A15 1.92514 0.00024 0.00000 0.00286 0.00296 1.92810 A16 1.77349 0.00020 0.00000 -0.00978 -0.00969 1.76380 A17 1.99073 -0.00005 0.00000 0.00601 0.00618 1.99691 A18 1.83061 -0.00009 0.00000 0.00242 0.00239 1.83300 A19 1.71835 0.00025 0.00000 -0.01905 -0.01888 1.69947 A20 1.35713 0.00002 0.00000 -0.00180 -0.00155 1.35557 A21 1.97283 -0.00006 0.00000 0.00635 0.00583 1.97867 A22 2.01856 0.00025 0.00000 0.00246 0.00236 2.02093 A23 2.10179 -0.00014 0.00000 0.00144 0.00156 2.10335 A24 2.08691 -0.00017 0.00000 0.00245 0.00232 2.08922 A25 1.78503 -0.00013 0.00000 0.00939 0.00901 1.79404 A26 1.48813 0.00013 0.00000 0.01658 0.01679 1.50492 A27 1.65970 0.00030 0.00000 -0.00610 -0.00597 1.65373 A28 2.10061 -0.00022 0.00000 -0.00119 -0.00126 2.09935 A29 2.10793 0.00002 0.00000 -0.00396 -0.00404 2.10389 A30 2.04488 0.00012 0.00000 0.00008 0.00004 2.04492 D1 2.82770 0.00012 0.00000 0.03065 0.03059 2.85829 D2 1.13617 -0.00007 0.00000 0.03939 0.03931 1.17548 D3 -1.40810 0.00005 0.00000 0.03760 0.03757 -1.37053 D4 -3.09963 -0.00013 0.00000 0.04634 0.04630 -3.05333 D5 0.58697 0.00013 0.00000 0.03958 0.03959 0.62656 D6 -1.10456 -0.00006 0.00000 0.04832 0.04831 -1.05625 D7 -0.14205 0.00000 0.00000 -0.05465 -0.05461 -0.19666 D8 1.84714 0.00009 0.00000 -0.06888 -0.06887 1.77827 D9 -2.42696 0.00014 0.00000 -0.06598 -0.06591 -2.49286 D10 -2.12348 -0.00022 0.00000 -0.06637 -0.06634 -2.18982 D11 -0.13429 -0.00013 0.00000 -0.08060 -0.08060 -0.21489 D12 1.87480 -0.00007 0.00000 -0.07770 -0.07764 1.79716 D13 2.14999 -0.00022 0.00000 -0.06569 -0.06572 2.08427 D14 -2.14400 -0.00014 0.00000 -0.07992 -0.07998 -2.22398 D15 -0.13491 -0.00008 0.00000 -0.07702 -0.07702 -0.21193 D16 -1.35078 -0.00022 0.00000 0.03044 0.03067 -1.32011 D17 2.83692 -0.00002 0.00000 0.02800 0.02799 2.86491 D18 0.79654 -0.00014 0.00000 0.02666 0.02673 0.82327 D19 3.06514 -0.00017 0.00000 0.03238 0.03256 3.09770 D20 0.96966 0.00003 0.00000 0.02994 0.02988 0.99954 D21 -1.07072 -0.00008 0.00000 0.02861 0.02862 -1.04211 D22 -2.94313 -0.00017 0.00000 0.02893 0.02898 -2.91415 D23 1.26940 -0.00019 0.00000 0.03873 0.03875 1.30815 D24 -0.69010 -0.00018 0.00000 0.03901 0.03900 -0.65110 D25 -0.84081 -0.00002 0.00000 0.04091 0.04099 -0.79982 D26 -2.91146 -0.00004 0.00000 0.05071 0.05076 -2.86070 D27 1.41222 -0.00003 0.00000 0.05099 0.05101 1.46323 D28 2.73696 -0.00002 0.00000 0.02250 0.02238 2.75934 D29 -1.54678 0.00020 0.00000 0.02815 0.02804 -1.51874 D30 0.49805 0.00002 0.00000 0.02999 0.02985 0.52790 D31 -1.43309 -0.00006 0.00000 0.02896 0.02893 -1.40416 D32 0.56635 0.00015 0.00000 0.03461 0.03459 0.60094 D33 2.61118 -0.00002 0.00000 0.03645 0.03640 2.64758 D34 0.46210 0.00008 0.00000 -0.04586 -0.04599 0.41611 D35 2.06239 0.00010 0.00000 -0.02096 -0.02106 2.04133 D36 -1.34625 -0.00021 0.00000 -0.04320 -0.04318 -1.38944 D37 -1.55870 -0.00011 0.00000 -0.02601 -0.02605 -1.58474 D38 0.04159 -0.00008 0.00000 -0.00112 -0.00111 0.04049 D39 2.91614 -0.00040 0.00000 -0.02336 -0.02324 2.89290 D40 2.00923 -0.00001 0.00000 -0.04351 -0.04367 1.96556 D41 -2.67367 0.00002 0.00000 -0.01861 -0.01873 -2.69240 D42 0.20087 -0.00030 0.00000 -0.04086 -0.04086 0.16002 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.117285 0.001800 NO RMS Displacement 0.037315 0.001200 NO Predicted change in Energy=-1.637856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496527 1.015830 1.068297 2 6 0 1.002472 0.985329 0.861968 3 6 0 -0.091785 3.544917 1.166861 4 6 0 -1.090932 2.441045 1.087692 5 1 0 -0.876538 0.484159 0.190177 6 1 0 -0.858443 0.455821 1.928125 7 1 0 -1.566169 2.656030 0.121524 8 1 0 -1.895191 2.508448 1.819140 9 1 0 -0.609498 4.483461 1.408452 10 1 0 1.330401 -0.024312 1.160524 11 6 0 1.365772 3.218702 2.575658 12 1 0 2.102255 3.874273 2.165220 13 1 0 0.582052 3.694115 3.158494 14 6 0 1.643478 1.905778 2.768032 15 1 0 2.617455 1.521491 2.544279 16 1 0 1.005011 1.296994 3.379925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513440 0.000000 3 C 2.563164 2.800330 0.000000 4 C 1.544322 2.559766 1.491005 0.000000 5 H 1.094613 2.057463 3.307263 2.163539 0.000000 6 H 1.088071 2.209090 3.272584 2.168293 1.738273 7 H 2.175034 3.152367 2.014114 1.097975 2.279765 8 H 2.178976 3.410648 2.179911 1.089216 2.790863 9 H 3.486105 3.890246 1.098753 2.122764 4.189262 10 H 2.104297 1.102746 3.842141 3.456319 2.463878 11 C 3.254679 2.838428 2.053192 2.975599 4.265701 12 H 4.015919 3.354696 2.432901 3.662193 4.926142 13 H 3.564473 3.576074 2.107823 2.942326 4.608927 14 C 2.874148 2.211604 2.874311 3.253775 3.875154 15 H 3.482973 2.392866 3.651235 4.088932 4.338876 16 H 2.770792 2.537173 3.339726 3.310009 3.791493 6 7 8 9 10 6 H 0.000000 7 H 2.933531 0.000000 8 H 2.302173 1.735493 0.000000 9 H 4.068651 2.431235 2.392143 0.000000 10 H 2.368709 4.080916 4.153684 4.913725 0.000000 11 C 3.605544 3.864667 3.422084 2.619862 3.538502 12 H 4.528550 4.372430 4.238494 2.880524 4.099285 13 H 3.751718 3.862080 3.055554 2.259536 4.287029 14 C 3.011217 4.227140 3.712922 3.683587 2.531274 15 H 3.687434 4.965846 4.675884 4.525107 2.441474 16 H 2.507540 4.367507 3.509251 4.080063 2.603357 11 12 13 14 15 11 C 0.000000 12 H 1.068008 0.000000 13 H 1.086247 1.824848 0.000000 14 C 1.355691 2.109225 2.115949 0.000000 15 H 2.109081 2.438175 3.039807 1.070688 0.000000 16 H 2.114227 3.053166 2.444201 1.073626 1.829940 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 -1.285944 -0.802567 0.219184 2 6 0 -0.232114 -1.363622 -0.710955 3 6 0 -0.225732 1.426455 -0.471629 4 6 0 -1.354373 0.740238 0.220016 5 1 0 -2.217480 -1.199437 -0.196643 6 1 0 -1.243905 -1.168334 1.243071 7 1 0 -2.206674 1.072315 -0.387320 8 1 0 -1.560499 1.111877 1.222906 9 1 0 -0.242618 2.495077 -0.216641 10 1 0 -0.083003 -2.412451 -0.404734 11 6 0 1.613894 0.662578 0.026233 12 1 0 2.141985 1.003162 -0.837343 13 1 0 1.452126 1.403437 0.803981 14 6 0 1.582033 -0.656433 0.337829 15 1 0 2.117765 -1.365409 -0.259429 16 1 0 1.255717 -0.980135 1.308090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926499 3.3912086 2.2370058 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 222.1583790698 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) = -231.391104093 A.U. after 15 cycles Convg = 0.7110D-08 -V/T = 2.0015 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 -0.000131594 -0.000087920 -0.000199313 2 6 0.000317515 0.000107905 0.000070396 3 6 -0.000140778 -0.000643537 0.000519681 4 6 -0.000281909 0.000158335 -0.000308729 5 1 -0.000059167 0.000143363 0.000073016 6 1 0.000071480 -0.000031617 0.000069483 7 1 -0.000021268 -0.000058770 0.000086183 8 1 0.000094063 0.000160376 -0.000064422 9 1 -0.000040950 0.000054373 -0.000048951 10 1 -0.000057255 -0.000106778 -0.000082000 11 6 0.000387107 0.000687533 -0.000646195 12 1 0.000306919 0.000076560 0.000133786 13 1 -0.000164710 -0.000083436 0.000024745 14 6 -0.000422467 -0.000386169 0.000433887 15 1 0.000049412 0.000143963 -0.000037166 16 1 0.000093600 -0.000134180 -0.000024401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687533 RMS 0.000248556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000520876 RMS 0.000126654 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.08829 0.00033 0.00134 0.00591 0.01316 Eigenvalues --- 0.01706 0.01818 0.02350 0.03034 0.03573 Eigenvalues --- 0.04054 0.04142 0.04505 0.04693 0.04949 Eigenvalues --- 0.05102 0.06369 0.07042 0.09124 0.09623 Eigenvalues --- 0.09867 0.10085 0.10968 0.11223 0.12076 Eigenvalues --- 0.14226 0.15869 0.22520 0.28757 0.28810 Eigenvalues --- 0.29079 0.29355 0.29382 0.29531 0.29877 Eigenvalues --- 0.30020 0.30188 0.30671 0.31209 0.33331 Eigenvalues --- 0.35522 0.848981000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 A11 D39 1 0.63204 0.49262 -0.18207 -0.16623 0.16280 D24 D22 D35 A8 D5 1 0.12529 0.11074 -0.11064 -0.10957 -0.10834 RFO step: Lambda0=8.511999344D-07 Lambda=-2.46909373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01460165 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00015066 RMS(Int)= 0.00003969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 0.00027 0.00000 0.00062 0.00066 2.86064 R2 2.91835 0.00000 0.00000 0.00011 0.00015 2.91850 R3 2.06852 -0.00011 0.00000 -0.00022 -0.00022 2.06830 R4 2.05616 0.00005 0.00000 -0.00002 -0.00002 2.05613 R5 2.08389 0.00006 0.00000 0.00051 0.00051 2.08440 R6 4.17933 0.00011 0.00000 0.02542 0.02542 4.20474 R7 2.81759 -0.00020 0.00000 -0.00040 -0.00041 2.81718 R8 2.07634 0.00005 0.00000 0.00009 0.00009 2.07643 R9 3.87997 -0.00002 0.00000 -0.01442 -0.01444 3.86553 R10 2.07487 -0.00008 0.00000 -0.00076 -0.00076 2.07411 R11 2.05832 -0.00010 0.00000 -0.00031 -0.00031 2.05801 R12 2.01824 0.00021 0.00000 0.00052 0.00052 2.01876 R13 2.05271 0.00010 0.00000 0.00114 0.00114 2.05385 R14 2.56189 0.00039 0.00000 0.00070 0.00067 2.56256 R15 2.02331 0.00000 0.00000 0.00006 0.00006 2.02337 R16 2.02886 0.00001 0.00000 -0.00053 -0.00053 2.02832 A1 1.98399 0.00000 0.00000 0.00152 0.00153 1.98552 A2 1.79743 0.00010 0.00000 -0.00083 -0.00083 1.79660 A3 2.01176 -0.00008 0.00000 -0.00092 -0.00092 2.01084 A4 1.90150 -0.00013 0.00000 -0.00123 -0.00121 1.90028 A5 1.91456 0.00008 0.00000 0.00056 0.00054 1.91510 A6 1.84261 0.00003 0.00000 0.00066 0.00066 1.84327 A7 1.85051 -0.00005 0.00000 -0.00176 -0.00174 1.84877 A8 1.73269 0.00014 0.00000 -0.00806 -0.00814 1.72455 A9 1.63236 0.00006 0.00000 0.00337 0.00339 1.63576 A10 1.90533 -0.00015 0.00000 -0.00047 -0.00042 1.90491 A11 1.97634 0.00052 0.00000 0.00572 0.00563 1.98197 A12 1.89583 -0.00012 0.00000 -0.00352 -0.00348 1.89234 A13 2.01086 -0.00027 0.00000 0.00006 0.00001 2.01087 A14 1.91372 -0.00001 0.00000 0.00103 0.00105 1.91477 A15 1.92810 0.00025 0.00000 0.00012 0.00013 1.92822 A16 1.76380 0.00015 0.00000 0.00128 0.00129 1.76509 A17 1.99691 -0.00006 0.00000 -0.00175 -0.00172 1.99518 A18 1.83300 -0.00006 0.00000 -0.00055 -0.00055 1.83245 A19 1.69947 0.00034 0.00000 0.01251 0.01256 1.71203 A20 1.35557 -0.00003 0.00000 -0.00273 -0.00265 1.35293 A21 1.97867 -0.00026 0.00000 -0.00346 -0.00363 1.97503 A22 2.02093 0.00009 0.00000 0.00143 0.00141 2.02234 A23 2.10335 -0.00002 0.00000 -0.00062 -0.00058 2.10277 A24 2.08922 -0.00009 0.00000 -0.00347 -0.00351 2.08572 A25 1.79404 -0.00010 0.00000 -0.00624 -0.00640 1.78764 A26 1.50492 0.00005 0.00000 -0.01345 -0.01339 1.49153 A27 1.65373 0.00002 0.00000 0.00872 0.00876 1.66249 A28 2.09935 -0.00018 0.00000 -0.00127 -0.00135 2.09800 A29 2.10389 0.00019 0.00000 0.00404 0.00406 2.10795 A30 2.04492 -0.00001 0.00000 0.00019 0.00020 2.04512 D1 2.85829 0.00011 0.00000 -0.00952 -0.00954 2.84875 D2 1.17548 0.00001 0.00000 -0.01027 -0.01030 1.16518 D3 -1.37053 0.00001 0.00000 -0.01075 -0.01075 -1.38128 D4 -3.05333 -0.00009 0.00000 -0.01150 -0.01151 -3.06485 D5 0.62656 0.00007 0.00000 -0.01090 -0.01090 0.61565 D6 -1.05625 -0.00003 0.00000 -0.01165 -0.01167 -1.06792 D7 -0.19666 -0.00002 0.00000 0.01065 0.01066 -0.18601 D8 1.77827 0.00001 0.00000 0.01298 0.01299 1.79125 D9 -2.49286 0.00007 0.00000 0.01298 0.01300 -2.47986 D10 -2.18982 -0.00005 0.00000 0.01158 0.01158 -2.17825 D11 -0.21489 -0.00003 0.00000 0.01391 0.01390 -0.20099 D12 1.79716 0.00003 0.00000 0.01391 0.01392 1.81108 D13 2.08427 -0.00006 0.00000 0.01117 0.01116 2.09544 D14 -2.22398 -0.00003 0.00000 0.01349 0.01349 -2.21049 D15 -0.21193 0.00003 0.00000 0.01350 0.01351 -0.19842 D16 -1.32011 -0.00012 0.00000 -0.02046 -0.02041 -1.34052 D17 2.86491 0.00006 0.00000 -0.01578 -0.01584 2.84907 D18 0.82327 0.00006 0.00000 -0.01490 -0.01490 0.80837 D19 3.09770 -0.00010 0.00000 -0.01838 -0.01833 3.07937 D20 0.99954 0.00008 0.00000 -0.01371 -0.01376 0.98578 D21 -1.04211 0.00009 0.00000 -0.01283 -0.01282 -1.05493 D22 -2.91415 -0.00009 0.00000 -0.00608 -0.00606 -2.92021 D23 1.30815 -0.00005 0.00000 -0.00816 -0.00816 1.29999 D24 -0.65110 -0.00004 0.00000 -0.00756 -0.00757 -0.65867 D25 -0.79982 -0.00001 0.00000 -0.00709 -0.00706 -0.80688 D26 -2.86070 0.00003 0.00000 -0.00918 -0.00916 -2.86986 D27 1.46323 0.00004 0.00000 -0.00858 -0.00856 1.45466 D28 2.75934 -0.00002 0.00000 -0.01965 -0.01967 2.73967 D29 -1.51874 0.00001 0.00000 -0.02057 -0.02060 -1.53934 D30 0.52790 -0.00009 0.00000 -0.02529 -0.02530 0.50259 D31 -1.40416 0.00004 0.00000 -0.01898 -0.01898 -1.42314 D32 0.60094 0.00007 0.00000 -0.01989 -0.01991 0.58103 D33 2.64758 -0.00003 0.00000 -0.02461 -0.02462 2.62296 D34 0.41611 0.00020 0.00000 0.02881 0.02873 0.44483 D35 2.04133 0.00015 0.00000 0.00879 0.00874 2.05007 D36 -1.38944 0.00017 0.00000 0.02077 0.02076 -1.36868 D37 -1.58474 -0.00004 0.00000 0.01493 0.01491 -1.56983 D38 0.04049 -0.00009 0.00000 -0.00509 -0.00508 0.03541 D39 2.89290 -0.00007 0.00000 0.00690 0.00694 2.89984 D40 1.96556 -0.00002 0.00000 0.02207 0.02201 1.98757 D41 -2.69240 -0.00007 0.00000 0.00205 0.00202 -2.69038 D42 0.16002 -0.00004 0.00000 0.01403 0.01404 0.17405 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.044071 0.001800 NO RMS Displacement 0.014621 0.001200 NO Predicted change in Energy=-1.209524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492725 1.012241 1.059985 2 6 0 1.006847 0.984290 0.854912 3 6 0 -0.092122 3.541307 1.172320 4 6 0 -1.089674 2.436196 1.094391 5 1 0 -0.870839 0.491024 0.174952 6 1 0 -0.854617 0.441587 1.912780 7 1 0 -1.576003 2.656934 0.135525 8 1 0 -1.885883 2.497768 1.834858 9 1 0 -0.610725 4.478145 1.418786 10 1 0 1.334312 -0.025954 1.152933 11 6 0 1.370370 3.225693 2.567231 12 1 0 2.116789 3.866043 2.150050 13 1 0 0.594212 3.717437 3.147758 14 6 0 1.631210 1.911865 2.778617 15 1 0 2.600098 1.512802 2.558509 16 1 0 0.982561 1.314705 3.390760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513787 0.000000 3 C 2.563060 2.801217 0.000000 4 C 1.544402 2.561402 1.490790 0.000000 5 H 1.094496 2.057027 3.302328 2.162626 0.000000 6 H 1.088059 2.208769 3.276880 2.168750 1.738607 7 H 2.175576 3.160121 2.014686 1.097572 2.278152 8 H 2.179016 3.408635 2.178419 1.089051 2.795107 9 H 3.486423 3.891209 1.098799 2.122305 4.184723 10 H 2.103462 1.103016 3.841932 3.455621 2.467064 11 C 3.262251 2.843953 2.045549 2.973950 4.269008 12 H 4.017709 3.348709 2.437355 3.666099 4.921146 13 H 3.585848 3.591309 2.098674 2.948451 4.625331 14 C 2.876476 2.225053 2.864463 3.242645 3.880477 15 H 3.472994 2.391655 3.644778 4.075624 4.332756 16 H 2.774971 2.557399 3.321774 3.290168 3.801968 6 7 8 9 10 6 H 0.000000 7 H 2.930323 0.000000 8 H 2.301621 1.734673 0.000000 9 H 4.073980 2.428029 2.391869 0.000000 10 H 2.363763 4.086923 4.147753 4.913324 0.000000 11 C 3.623551 3.862356 3.416055 2.610038 3.546089 12 H 4.540093 4.376867 4.241804 2.889420 4.093184 13 H 3.788861 3.861093 3.059766 2.240512 4.305816 14 C 3.015083 4.222236 3.688348 3.668952 2.546790 15 H 3.674170 4.961825 4.649501 4.516814 2.438365 16 H 2.514355 4.352514 3.471086 4.053960 2.632293 11 12 13 14 15 11 C 0.000000 12 H 1.068283 0.000000 13 H 1.086852 1.826402 0.000000 14 C 1.356048 2.109430 2.114645 0.000000 15 H 2.108626 2.436836 3.038291 1.070721 0.000000 16 H 2.116713 3.055349 2.446014 1.073343 1.829840 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 -1.304636 -0.780461 0.214612 2 6 0 -0.261131 -1.363574 -0.714165 3 6 0 -0.195304 1.426234 -0.470336 4 6 0 -1.335655 0.763597 0.224621 5 1 0 -2.243652 -1.150795 -0.208499 6 1 0 -1.276394 -1.153867 1.236200 7 1 0 -2.184293 1.120643 -0.372872 8 1 0 -1.523956 1.134396 1.231141 9 1 0 -0.188767 2.494658 -0.213848 10 1 0 -0.134018 -2.414650 -0.404769 11 6 0 1.627900 0.634335 0.012464 12 1 0 2.161803 0.943385 -0.859696 13 1 0 1.491059 1.393122 0.778470 14 6 0 1.566648 -0.676868 0.352849 15 1 0 2.081257 -1.410238 -0.233485 16 1 0 1.230032 -0.976240 1.327083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4903141 3.3888055 2.2391340 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 222.1425558938 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) = -231.391113451 A.U. after 13 cycles Convg = 0.5361D-08 -V/T = 2.0015 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 -0.000080282 -0.000030847 -0.000009888 2 6 -0.000048934 0.000009298 0.000168156 3 6 0.000114204 0.000118253 0.000019305 4 6 0.000005480 0.000004723 0.000027029 5 1 -0.000016076 -0.000058191 -0.000019750 6 1 0.000011878 0.000029312 -0.000008058 7 1 -0.000053228 0.000009659 -0.000037230 8 1 0.000002445 -0.000046497 0.000027947 9 1 0.000045675 0.000009155 -0.000049592 10 1 0.000111892 0.000062200 -0.000072110 11 6 -0.000214542 -0.000141077 0.000033232 12 1 -0.000083761 0.000002791 -0.000000392 13 1 0.000125732 0.000007287 0.000012272 14 6 0.000092525 0.000012450 -0.000234276 15 1 0.000097945 -0.000030768 0.000063426 16 1 -0.000110951 0.000042252 0.000079930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234276 RMS 0.000078227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108040 RMS 0.000041668 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.08744 0.00030 0.00078 0.00759 0.01299 Eigenvalues --- 0.01693 0.01825 0.02352 0.03069 0.03573 Eigenvalues --- 0.04051 0.04141 0.04528 0.04689 0.04978 Eigenvalues --- 0.05101 0.06403 0.07043 0.09133 0.09617 Eigenvalues --- 0.09876 0.10088 0.10966 0.11219 0.12087 Eigenvalues --- 0.14212 0.15909 0.22537 0.28752 0.28807 Eigenvalues --- 0.29078 0.29356 0.29385 0.29531 0.29876 Eigenvalues --- 0.30027 0.30193 0.30679 0.31203 0.33336 Eigenvalues --- 0.35531 0.848561000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 A11 D39 1 0.63635 0.48875 -0.18548 -0.16718 0.16214 D24 D35 D22 A27 A8 1 0.12384 -0.11140 0.10986 -0.10902 -0.10847 RFO step: Lambda0=1.563848621D-07 Lambda=-3.63414601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780677 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86064 0.00005 0.00000 0.00021 0.00022 2.86086 R2 2.91850 0.00004 0.00000 0.00066 0.00066 2.91916 R3 2.06830 0.00005 0.00000 -0.00006 -0.00006 2.06824 R4 2.05613 -0.00003 0.00000 -0.00021 -0.00021 2.05592 R5 2.08440 -0.00004 0.00000 -0.00020 -0.00020 2.08420 R6 4.20474 -0.00007 0.00000 0.00519 0.00519 4.20993 R7 2.81718 0.00011 0.00000 0.00089 0.00088 2.81807 R8 2.07643 -0.00002 0.00000 0.00011 0.00011 2.07654 R9 3.86553 -0.00006 0.00000 0.00368 0.00368 3.86921 R10 2.07411 0.00006 0.00000 -0.00020 -0.00020 2.07391 R11 2.05801 0.00001 0.00000 0.00005 0.00005 2.05806 R12 2.01876 -0.00006 0.00000 -0.00037 -0.00037 2.01840 R13 2.05385 -0.00008 0.00000 -0.00051 -0.00051 2.05335 R14 2.56256 -0.00008 0.00000 -0.00082 -0.00082 2.56174 R15 2.02337 0.00009 0.00000 0.00028 0.00028 2.02365 R16 2.02832 0.00009 0.00000 0.00030 0.00030 2.02862 A1 1.98552 -0.00004 0.00000 -0.00056 -0.00057 1.98495 A2 1.79660 0.00002 0.00000 0.00074 0.00074 1.79734 A3 2.01084 0.00000 0.00000 -0.00058 -0.00058 2.01026 A4 1.90028 0.00003 0.00000 0.00055 0.00056 1.90084 A5 1.91510 0.00001 0.00000 -0.00016 -0.00017 1.91494 A6 1.84327 -0.00001 0.00000 0.00023 0.00023 1.84350 A7 1.84877 0.00007 0.00000 0.00186 0.00186 1.85062 A8 1.72455 0.00003 0.00000 -0.00340 -0.00342 1.72113 A9 1.63576 -0.00002 0.00000 -0.00050 -0.00048 1.63527 A10 1.90491 0.00003 0.00000 -0.00097 -0.00096 1.90396 A11 1.98197 -0.00007 0.00000 -0.00382 -0.00385 1.97812 A12 1.89234 0.00002 0.00000 0.00150 0.00150 1.89384 A13 2.01087 0.00001 0.00000 -0.00004 -0.00007 2.01080 A14 1.91477 0.00001 0.00000 0.00093 0.00094 1.91571 A15 1.92822 -0.00005 0.00000 -0.00072 -0.00072 1.92751 A16 1.76509 0.00000 0.00000 0.00240 0.00240 1.76750 A17 1.99518 0.00003 0.00000 -0.00167 -0.00166 1.99352 A18 1.83245 0.00000 0.00000 -0.00050 -0.00050 1.83195 A19 1.71203 -0.00008 0.00000 -0.00096 -0.00096 1.71107 A20 1.35293 0.00002 0.00000 0.00013 0.00015 1.35308 A21 1.97503 0.00009 0.00000 -0.00097 -0.00100 1.97403 A22 2.02234 -0.00003 0.00000 -0.00067 -0.00067 2.02167 A23 2.10277 -0.00001 0.00000 0.00055 0.00055 2.10332 A24 2.08572 0.00003 0.00000 0.00083 0.00083 2.08654 A25 1.78764 -0.00003 0.00000 -0.00374 -0.00376 1.78388 A26 1.49153 0.00004 0.00000 -0.00389 -0.00387 1.48766 A27 1.66249 0.00004 0.00000 0.00664 0.00665 1.66914 A28 2.09800 0.00001 0.00000 0.00060 0.00058 2.09858 A29 2.10795 -0.00006 0.00000 -0.00110 -0.00109 2.10686 A30 2.04512 0.00003 0.00000 0.00081 0.00082 2.04593 D1 2.84875 0.00000 0.00000 -0.00331 -0.00332 2.84543 D2 1.16518 0.00000 0.00000 -0.00210 -0.00212 1.16306 D3 -1.38128 0.00003 0.00000 -0.00248 -0.00248 -1.38376 D4 -3.06485 0.00003 0.00000 -0.00127 -0.00128 -3.06612 D5 0.61565 0.00002 0.00000 -0.00201 -0.00202 0.61364 D6 -1.06792 0.00003 0.00000 -0.00081 -0.00081 -1.06873 D7 -0.18601 0.00002 0.00000 0.00949 0.00949 -0.17651 D8 1.79125 0.00003 0.00000 0.01310 0.01310 1.80435 D9 -2.47986 0.00001 0.00000 0.01262 0.01262 -2.46724 D10 -2.17825 0.00000 0.00000 0.00856 0.00856 -2.16969 D11 -0.20099 0.00001 0.00000 0.01216 0.01216 -0.18883 D12 1.81108 0.00000 0.00000 0.01168 0.01169 1.82277 D13 2.09544 0.00000 0.00000 0.00807 0.00806 2.10350 D14 -2.21049 0.00001 0.00000 0.01167 0.01166 -2.19883 D15 -0.19842 -0.00001 0.00000 0.01119 0.01119 -0.18723 D16 -1.34052 0.00002 0.00000 -0.01098 -0.01097 -1.35149 D17 2.84907 0.00000 0.00000 -0.01065 -0.01065 2.83842 D18 0.80837 -0.00003 0.00000 -0.01093 -0.01094 0.79744 D19 3.07937 -0.00005 0.00000 -0.01239 -0.01239 3.06698 D20 0.98578 -0.00007 0.00000 -0.01206 -0.01207 0.97370 D21 -1.05493 -0.00010 0.00000 -0.01235 -0.01235 -1.06728 D22 -2.92021 0.00001 0.00000 -0.00685 -0.00685 -2.92706 D23 1.29999 -0.00001 0.00000 -0.00948 -0.00949 1.29051 D24 -0.65867 -0.00002 0.00000 -0.00960 -0.00960 -0.66827 D25 -0.80688 0.00001 0.00000 -0.00818 -0.00818 -0.81506 D26 -2.86986 -0.00001 0.00000 -0.01082 -0.01081 -2.88067 D27 1.45466 -0.00002 0.00000 -0.01093 -0.01093 1.44373 D28 2.73967 0.00002 0.00000 -0.00613 -0.00613 2.73354 D29 -1.53934 0.00000 0.00000 -0.00664 -0.00664 -1.54598 D30 0.50259 0.00003 0.00000 -0.00565 -0.00566 0.49693 D31 -1.42314 0.00003 0.00000 -0.00880 -0.00881 -1.43195 D32 0.58103 0.00001 0.00000 -0.00931 -0.00932 0.57171 D33 2.62296 0.00004 0.00000 -0.00832 -0.00833 2.61463 D34 0.44483 -0.00004 0.00000 0.01022 0.01020 0.45503 D35 2.05007 -0.00001 0.00000 0.00356 0.00355 2.05362 D36 -1.36868 -0.00005 0.00000 0.00500 0.00499 -1.36368 D37 -1.56983 0.00000 0.00000 0.01197 0.01196 -1.55787 D38 0.03541 0.00003 0.00000 0.00531 0.00531 0.04072 D39 2.89984 -0.00001 0.00000 0.00675 0.00676 2.90660 D40 1.98757 0.00004 0.00000 0.01018 0.01017 1.99774 D41 -2.69038 0.00008 0.00000 0.00353 0.00352 -2.68686 D42 0.17405 0.00003 0.00000 0.00497 0.00497 0.17902 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.024504 0.001800 NO RMS Displacement 0.007814 0.001200 NO Predicted change in Energy=-1.742958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490150 1.011612 1.056199 2 6 0 1.009708 0.987384 0.851897 3 6 0 -0.091983 3.541668 1.169358 4 6 0 -1.088954 2.434978 1.097737 5 1 0 -0.867506 0.493806 0.168881 6 1 0 -0.850816 0.436702 1.906510 7 1 0 -1.586758 2.656074 0.144981 8 1 0 -1.876967 2.494326 1.847137 9 1 0 -0.611728 4.478249 1.414643 10 1 0 1.341138 -0.022147 1.147552 11 6 0 1.371771 3.225653 2.565715 12 1 0 2.120649 3.859163 2.143032 13 1 0 0.599755 3.725846 3.144043 14 6 0 1.624521 1.911719 2.783398 15 1 0 2.591537 1.505532 2.567406 16 1 0 0.969594 1.321518 3.395881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513902 0.000000 3 C 2.563693 2.799798 0.000000 4 C 1.544753 2.561317 1.491256 0.000000 5 H 1.094465 2.057683 3.300281 2.163321 0.000000 6 H 1.087948 2.208395 3.280250 2.168855 1.738646 7 H 2.176493 3.166369 2.016923 1.097468 2.278881 8 H 2.178826 3.405036 2.177724 1.089076 2.799577 9 H 3.487238 3.889971 1.098855 2.122058 4.182479 10 H 2.104904 1.102910 3.841235 3.456196 2.470245 11 C 3.263029 2.842202 2.047499 2.972422 4.268742 12 H 4.013231 3.338913 2.438152 3.663673 4.914465 13 H 3.593612 3.594603 2.100429 2.950499 4.631471 14 C 2.874933 2.227799 2.865004 3.237005 3.880254 15 H 3.467636 2.390321 3.647145 4.070604 4.329144 16 H 2.775068 2.566147 3.318647 3.280073 3.804414 6 7 8 9 10 6 H 0.000000 7 H 2.927491 0.000000 8 H 2.300071 1.734277 0.000000 9 H 4.078382 2.425499 2.392453 0.000000 10 H 2.364577 4.092749 4.144666 4.913103 0.000000 11 C 3.626664 3.864875 3.406683 2.613088 3.544055 12 H 4.538589 4.380011 4.234533 2.894771 4.082056 13 H 3.801857 3.862592 3.054956 2.241567 4.310809 14 C 3.011960 4.222277 3.671027 3.668975 2.548752 15 H 3.664557 4.964881 4.632929 4.519603 2.431725 16 H 2.512970 4.345610 3.446302 4.048559 2.645461 11 12 13 14 15 11 C 0.000000 12 H 1.068089 0.000000 13 H 1.086584 1.825627 0.000000 14 C 1.355615 2.109206 2.114537 0.000000 15 H 2.108708 2.437500 3.038009 1.070869 0.000000 16 H 2.115810 3.055193 2.445608 1.073500 1.830555 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 -1.306629 -0.778707 0.212659 2 6 0 -0.264057 -1.361576 -0.717507 3 6 0 -0.193568 1.426633 -0.472977 4 6 0 -1.331256 0.765763 0.228994 5 1 0 -2.246819 -1.143970 -0.212171 6 1 0 -1.279764 -1.156196 1.232664 7 1 0 -2.185094 1.129482 -0.356757 8 1 0 -1.506638 1.132649 1.239302 9 1 0 -0.185560 2.495304 -0.217321 10 1 0 -0.137322 -2.413706 -0.411939 11 6 0 1.629844 0.629423 0.008558 12 1 0 2.160291 0.929281 -0.868668 13 1 0 1.500388 1.395164 0.768523 14 6 0 1.562825 -0.678397 0.358995 15 1 0 2.073559 -1.419178 -0.221655 16 1 0 1.224005 -0.967659 1.335689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4872814 3.3890131 2.2420126 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 222.1445023175 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) = -231.391113614 A.U. after 14 cycles Convg = 0.6085D-08 -V/T = 2.0015 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 0.000093829 0.000046430 0.000170626 2 6 -0.000020944 -0.000047825 -0.000138965 3 6 -0.000086974 -0.000033331 -0.000179593 4 6 0.000007553 -0.000003877 0.000006369 5 1 0.000040370 -0.000002363 -0.000061233 6 1 -0.000058109 -0.000046205 -0.000005586 7 1 0.000000497 0.000009938 -0.000027421 8 1 -0.000034921 -0.000024856 0.000004800 9 1 0.000027268 0.000013672 0.000075591 10 1 -0.000083540 -0.000030503 0.000005495 11 6 0.000097292 0.000049170 0.000145487 12 1 0.000101395 0.000017701 0.000003992 13 1 -0.000106093 -0.000042156 -0.000025706 14 6 -0.000007910 0.000170732 0.000068406 15 1 -0.000046372 -0.000060749 -0.000053737 16 1 0.000076659 -0.000015777 0.000011477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179593 RMS 0.000070357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107705 RMS 0.000035020 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 Eigenvalues --- -0.08609 -0.00011 0.00141 0.00747 0.01310 Eigenvalues --- 0.01709 0.01829 0.02393 0.03087 0.03563 Eigenvalues --- 0.04054 0.04145 0.04526 0.04697 0.04978 Eigenvalues --- 0.05103 0.06412 0.07098 0.09149 0.09616 Eigenvalues --- 0.09878 0.10089 0.10967 0.11224 0.12099 Eigenvalues --- 0.14208 0.15925 0.22554 0.28751 0.28810 Eigenvalues --- 0.29079 0.29357 0.29388 0.29531 0.29878 Eigenvalues --- 0.30040 0.30198 0.30688 0.31198 0.33344 Eigenvalues --- 0.35540 0.848441000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63322 0.49116 -0.18578 0.16946 -0.16624 D24 A8 D5 D35 D22 1 0.11889 -0.11009 -0.11007 -0.10951 0.10763 RFO step: Lambda0=3.258561779D-07 Lambda=-1.13140689D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03783996 RMS(Int)= 0.00068526 Iteration 2 RMS(Cart)= 0.00086449 RMS(Int)= 0.00013585 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86086 -0.00006 0.00000 -0.00329 -0.00322 2.85764 R2 2.91916 -0.00001 0.00000 0.00090 0.00094 2.92010 R3 2.06824 0.00004 0.00000 0.00201 0.00201 2.07025 R4 2.05592 0.00004 0.00000 0.00021 0.00021 2.05613 R5 2.08420 0.00000 0.00000 0.00024 0.00024 2.08443 R6 4.20993 0.00011 0.00000 0.03291 0.03289 4.24282 R7 2.81807 0.00002 0.00000 0.00213 0.00210 2.82017 R8 2.07654 0.00002 0.00000 0.00005 0.00005 2.07658 R9 3.86921 0.00011 0.00000 -0.03822 -0.03825 3.83096 R10 2.07391 0.00003 0.00000 -0.00117 -0.00117 2.07275 R11 2.05806 0.00003 0.00000 0.00075 0.00075 2.05881 R12 2.01840 0.00008 0.00000 0.00077 0.00077 2.01917 R13 2.05335 0.00004 0.00000 0.00112 0.00112 2.05446 R14 2.56174 -0.00001 0.00000 0.00133 0.00131 2.56305 R15 2.02365 -0.00001 0.00000 -0.00002 -0.00002 2.02362 R16 2.02862 -0.00003 0.00000 -0.00027 -0.00027 2.02836 A1 1.98495 0.00002 0.00000 0.00332 0.00297 1.98792 A2 1.79734 -0.00006 0.00000 -0.01033 -0.01023 1.78711 A3 2.01026 0.00003 0.00000 0.00524 0.00533 2.01559 A4 1.90084 0.00001 0.00000 -0.00180 -0.00169 1.89915 A5 1.91494 -0.00001 0.00000 0.00184 0.00188 1.91682 A6 1.84350 0.00000 0.00000 0.00023 0.00020 1.84370 A7 1.85062 -0.00006 0.00000 0.00048 0.00063 1.85125 A8 1.72113 0.00001 0.00000 -0.00884 -0.00920 1.71193 A9 1.63527 0.00004 0.00000 0.01622 0.01634 1.65162 A10 1.90396 0.00002 0.00000 -0.00240 -0.00229 1.90167 A11 1.97812 0.00004 0.00000 -0.00170 -0.00214 1.97598 A12 1.89384 -0.00006 0.00000 -0.01414 -0.01405 1.87979 A13 2.01080 -0.00002 0.00000 0.00023 -0.00024 2.01056 A14 1.91571 0.00002 0.00000 0.00374 0.00384 1.91955 A15 1.92751 -0.00003 0.00000 -0.00457 -0.00446 1.92305 A16 1.76750 -0.00001 0.00000 0.00822 0.00833 1.77583 A17 1.99352 0.00004 0.00000 -0.00381 -0.00366 1.98986 A18 1.83195 0.00000 0.00000 -0.00242 -0.00246 1.82949 A19 1.71107 0.00005 0.00000 0.02091 0.02103 1.73210 A20 1.35308 0.00000 0.00000 0.00131 0.00153 1.35460 A21 1.97403 -0.00006 0.00000 -0.00915 -0.00960 1.96444 A22 2.02167 0.00004 0.00000 0.00205 0.00196 2.02363 A23 2.10332 -0.00001 0.00000 -0.00240 -0.00224 2.10108 A24 2.08654 -0.00002 0.00000 -0.00484 -0.00499 2.08156 A25 1.78388 0.00004 0.00000 -0.00590 -0.00622 1.77766 A26 1.48766 -0.00004 0.00000 -0.02066 -0.02043 1.46723 A27 1.66914 -0.00002 0.00000 0.00974 0.00980 1.67894 A28 2.09858 0.00004 0.00000 0.00273 0.00266 2.10124 A29 2.10686 0.00001 0.00000 0.00382 0.00376 2.11062 A30 2.04593 -0.00004 0.00000 -0.00225 -0.00226 2.04367 D1 2.84543 0.00002 0.00000 -0.02777 -0.02784 2.81759 D2 1.16306 -0.00001 0.00000 -0.04230 -0.04239 1.12067 D3 -1.38376 0.00001 0.00000 -0.03468 -0.03471 -1.41847 D4 -3.06612 -0.00003 0.00000 -0.04920 -0.04926 -3.11539 D5 0.61364 -0.00001 0.00000 -0.03837 -0.03836 0.57528 D6 -1.06873 -0.00005 0.00000 -0.05289 -0.05291 -1.12164 D7 -0.17651 -0.00002 0.00000 0.05703 0.05704 -0.11947 D8 1.80435 -0.00003 0.00000 0.07000 0.06999 1.87434 D9 -2.46724 -0.00004 0.00000 0.06663 0.06668 -2.40056 D10 -2.16969 0.00003 0.00000 0.06901 0.06903 -2.10066 D11 -0.18883 0.00002 0.00000 0.08198 0.08197 -0.10686 D12 1.82277 0.00001 0.00000 0.07861 0.07867 1.90143 D13 2.10350 0.00003 0.00000 0.06873 0.06869 2.17219 D14 -2.19883 0.00002 0.00000 0.08170 0.08164 -2.11719 D15 -0.18723 0.00001 0.00000 0.07833 0.07833 -0.10890 D16 -1.35149 0.00000 0.00000 -0.02897 -0.02877 -1.38026 D17 2.83842 -0.00004 0.00000 -0.02743 -0.02747 2.81094 D18 0.79744 0.00001 0.00000 -0.02333 -0.02328 0.77415 D19 3.06698 0.00005 0.00000 -0.03134 -0.03117 3.03581 D20 0.97370 0.00001 0.00000 -0.02980 -0.02987 0.94383 D21 -1.06728 0.00006 0.00000 -0.02570 -0.02567 -1.09295 D22 -2.92706 0.00004 0.00000 -0.02757 -0.02753 -2.95459 D23 1.29051 0.00003 0.00000 -0.03747 -0.03745 1.25306 D24 -0.66827 0.00003 0.00000 -0.03779 -0.03783 -0.70610 D25 -0.81506 0.00000 0.00000 -0.04843 -0.04836 -0.86342 D26 -2.88067 0.00000 0.00000 -0.05834 -0.05829 -2.93896 D27 1.44373 -0.00001 0.00000 -0.05866 -0.05867 1.38506 D28 2.73354 -0.00002 0.00000 -0.01610 -0.01627 2.71727 D29 -1.54598 0.00001 0.00000 -0.01765 -0.01779 -1.56377 D30 0.49693 -0.00001 0.00000 -0.02216 -0.02233 0.47461 D31 -1.43195 -0.00001 0.00000 -0.03029 -0.03033 -1.46228 D32 0.57171 0.00002 0.00000 -0.03184 -0.03184 0.53987 D33 2.61463 0.00000 0.00000 -0.03635 -0.03639 2.57824 D34 0.45503 -0.00001 0.00000 0.04078 0.04059 0.49563 D35 2.05362 -0.00002 0.00000 0.01355 0.01343 2.06705 D36 -1.36368 -0.00001 0.00000 0.03140 0.03138 -1.33231 D37 -1.55787 -0.00002 0.00000 0.02149 0.02142 -1.53645 D38 0.04072 -0.00003 0.00000 -0.00574 -0.00574 0.03497 D39 2.90660 -0.00002 0.00000 0.01211 0.01221 2.91880 D40 1.99774 -0.00005 0.00000 0.03531 0.03515 2.03288 D41 -2.68686 -0.00006 0.00000 0.00808 0.00798 -2.67888 D42 0.17902 -0.00005 0.00000 0.02593 0.02593 0.20495 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.120240 0.001800 NO RMS Displacement 0.037918 0.001200 NO Predicted change in Energy=-6.599232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481574 1.002580 1.036424 2 6 0 1.018712 0.979437 0.848417 3 6 0 -0.081275 3.532712 1.165607 4 6 0 -1.080041 2.424724 1.120969 5 1 0 -0.840847 0.522002 0.119825 6 1 0 -0.860304 0.393585 1.854688 7 1 0 -1.628893 2.655789 0.199856 8 1 0 -1.829066 2.470991 1.910765 9 1 0 -0.598175 4.469388 1.416586 10 1 0 1.347446 -0.032147 1.140513 11 6 0 1.373470 3.242051 2.547275 12 1 0 2.141773 3.847620 2.117525 13 1 0 0.613394 3.771202 3.116688 14 6 0 1.596194 1.928178 2.799657 15 1 0 2.554134 1.493024 2.600350 16 1 0 0.918863 1.360944 3.409223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512197 0.000000 3 C 2.564858 2.798177 0.000000 4 C 1.545252 2.562792 1.492368 0.000000 5 H 1.095530 2.048915 3.276429 2.163298 0.000000 6 H 1.088057 2.210544 3.306938 2.170750 1.739719 7 H 2.179286 3.200094 2.024053 1.096850 2.276065 8 H 2.176335 3.385728 2.176530 1.089475 2.825350 9 H 3.489538 3.888046 1.098880 2.121376 4.162012 10 H 2.103998 1.103035 3.840585 3.453880 2.477400 11 C 3.277055 2.851560 2.027258 2.953318 4.265488 12 H 4.018082 3.331422 2.438700 3.660306 4.893523 13 H 3.632041 3.619847 2.084745 2.943403 4.653312 14 C 2.877993 2.245202 2.838760 3.197935 3.885615 15 H 3.449917 2.385490 3.628251 4.032848 4.315297 16 H 2.778457 2.590992 3.278821 3.219216 3.823682 6 7 8 9 10 6 H 0.000000 7 H 2.906332 0.000000 8 H 2.292871 1.732464 0.000000 9 H 4.107653 2.414944 2.398520 0.000000 10 H 2.359121 4.119275 4.116942 4.911769 0.000000 11 C 3.685537 3.855939 3.354983 2.583059 3.563710 12 H 4.583874 4.394979 4.207780 2.895725 4.078982 13 H 3.895218 3.844465 3.018345 2.201297 4.348513 14 C 3.046690 4.205898 3.580109 3.631238 2.580214 15 H 3.663764 4.961060 4.543610 4.494118 2.431741 16 H 2.552997 4.297409 3.320947 3.991795 2.696558 11 12 13 14 15 11 C 0.000000 12 H 1.068498 0.000000 13 H 1.087174 1.827597 0.000000 14 C 1.356306 2.108843 2.112616 0.000000 15 H 2.110897 2.438706 3.036968 1.070856 0.000000 16 H 2.118534 3.057376 2.447087 1.073360 1.829161 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 -1.355033 -0.716623 0.198318 2 6 0 -0.336505 -1.357813 -0.717224 3 6 0 -0.113379 1.421631 -0.483342 4 6 0 -1.271611 0.825669 0.245005 5 1 0 -2.303971 -1.005188 -0.266906 6 1 0 -1.391374 -1.115023 1.210160 7 1 0 -2.122121 1.263465 -0.291695 8 1 0 -1.378585 1.177012 1.270710 9 1 0 -0.041673 2.488070 -0.228186 10 1 0 -0.271780 -2.414968 -0.409131 11 6 0 1.657900 0.554821 -0.013249 12 1 0 2.204453 0.788838 -0.901058 13 1 0 1.584744 1.350543 0.723922 14 6 0 1.516793 -0.733738 0.385840 15 1 0 1.978640 -1.525872 -0.167292 16 1 0 1.152678 -0.970556 1.367389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4868058 3.3982888 2.2547752 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 222.3297490045 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) = -231.391089067 A.U. after 15 cycles Convg = 0.7900D-08 -V/T = 2.0015 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 -0.000195141 -0.000143642 -0.000652204 2 6 -0.000006701 0.000171452 0.000474578 3 6 0.000192003 0.000195685 0.000377041 4 6 -0.000147122 -0.000063960 -0.000049535 5 1 -0.000130184 0.000087609 0.000258577 6 1 0.000190459 0.000118152 0.000043197 7 1 0.000032313 -0.000111118 0.000074760 8 1 0.000151556 0.000114265 -0.000038736 9 1 -0.000028268 -0.000006948 -0.000247286 10 1 0.000133197 0.000020352 0.000012263 11 6 -0.000285393 -0.000657682 0.000020073 12 1 -0.000262425 -0.000002168 0.000038929 13 1 0.000173399 0.000018066 0.000058784 14 6 0.000236142 -0.000036973 -0.000529749 15 1 0.000178660 0.000084660 0.000036821 16 1 -0.000232495 0.000212249 0.000122487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657682 RMS 0.000222467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438052 RMS 0.000113805 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 18 19 20 21 22 23 24 Eigenvalues --- -0.08585 0.00027 0.00127 0.00795 0.01316 Eigenvalues --- 0.01697 0.01822 0.02379 0.03082 0.03554 Eigenvalues --- 0.04046 0.04144 0.04531 0.04693 0.04996 Eigenvalues --- 0.05105 0.06409 0.07097 0.09153 0.09606 Eigenvalues --- 0.09885 0.10090 0.10954 0.11211 0.12098 Eigenvalues --- 0.14189 0.15969 0.22633 0.28741 0.28805 Eigenvalues --- 0.29078 0.29357 0.29388 0.29530 0.29876 Eigenvalues --- 0.30042 0.30212 0.30690 0.31174 0.33345 Eigenvalues --- 0.35540 0.847281000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63235 0.49288 -0.18636 0.16940 -0.16484 D24 A8 D22 D35 D5 1 0.12218 -0.11199 0.11076 -0.10921 -0.10851 RFO step: Lambda0=1.154503912D-06 Lambda=-5.08943566D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.03936745 RMS(Int)= 0.00071152 Iteration 2 RMS(Cart)= 0.00092719 RMS(Int)= 0.00016380 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85764 0.00006 0.00000 0.00241 0.00252 2.86016 R2 2.92010 -0.00006 0.00000 -0.00107 -0.00099 2.91911 R3 2.07025 -0.00021 0.00000 -0.00152 -0.00152 2.06873 R4 2.05613 -0.00010 0.00000 -0.00003 -0.00003 2.05610 R5 2.08443 0.00002 0.00000 -0.00018 -0.00018 2.08426 R6 4.24282 -0.00028 0.00000 -0.03440 -0.03443 4.20838 R7 2.82017 0.00001 0.00000 -0.00183 -0.00187 2.81830 R8 2.07658 -0.00005 0.00000 0.00001 0.00001 2.07659 R9 3.83096 -0.00011 0.00000 0.03462 0.03457 3.86553 R10 2.07275 -0.00010 0.00000 0.00119 0.00119 2.07394 R11 2.05881 -0.00013 0.00000 -0.00061 -0.00061 2.05820 R12 2.01917 -0.00021 0.00000 -0.00045 -0.00045 2.01872 R13 2.05446 -0.00008 0.00000 -0.00104 -0.00104 2.05342 R14 2.56305 -0.00044 0.00000 -0.00092 -0.00097 2.56208 R15 2.02362 0.00012 0.00000 -0.00008 -0.00008 2.02355 R16 2.02836 0.00010 0.00000 0.00026 0.00026 2.02861 A1 1.98792 -0.00005 0.00000 -0.00208 -0.00235 1.98557 A2 1.78711 0.00020 0.00000 0.00801 0.00809 1.79520 A3 2.01559 -0.00012 0.00000 -0.00416 -0.00408 2.01151 A4 1.89915 -0.00007 0.00000 0.00129 0.00142 1.90057 A5 1.91682 0.00004 0.00000 -0.00143 -0.00142 1.91540 A6 1.84370 0.00000 0.00000 -0.00045 -0.00047 1.84323 A7 1.85125 0.00009 0.00000 -0.00128 -0.00114 1.85011 A8 1.71193 0.00005 0.00000 0.01285 0.01243 1.72436 A9 1.65162 -0.00008 0.00000 -0.01312 -0.01295 1.63867 A10 1.90167 -0.00005 0.00000 0.00226 0.00243 1.90410 A11 1.97598 -0.00017 0.00000 0.00279 0.00229 1.97827 A12 1.87979 0.00022 0.00000 0.00963 0.00976 1.88955 A13 2.01056 0.00003 0.00000 0.00031 -0.00017 2.01039 A14 1.91955 -0.00009 0.00000 -0.00395 -0.00383 1.91572 A15 1.92305 0.00010 0.00000 0.00396 0.00407 1.92712 A16 1.77583 0.00010 0.00000 -0.00819 -0.00808 1.76775 A17 1.98986 -0.00016 0.00000 0.00412 0.00428 1.99414 A18 1.82949 0.00001 0.00000 0.00249 0.00245 1.83193 A19 1.73210 -0.00022 0.00000 -0.01972 -0.01955 1.71255 A20 1.35460 0.00002 0.00000 -0.00191 -0.00161 1.35300 A21 1.96444 0.00025 0.00000 0.01001 0.00941 1.97384 A22 2.02363 -0.00008 0.00000 -0.00104 -0.00113 2.02250 A23 2.10108 0.00001 0.00000 0.00155 0.00175 2.10283 A24 2.08156 0.00004 0.00000 0.00437 0.00422 2.08577 A25 1.77766 -0.00006 0.00000 0.01032 0.00983 1.78748 A26 1.46723 0.00008 0.00000 0.02378 0.02409 1.49133 A27 1.67894 0.00010 0.00000 -0.01692 -0.01681 1.66213 A28 2.10124 0.00001 0.00000 -0.00227 -0.00244 2.09879 A29 2.11062 -0.00020 0.00000 -0.00311 -0.00312 2.10750 A30 2.04367 0.00017 0.00000 0.00126 0.00131 2.04498 D1 2.81759 -0.00005 0.00000 0.02807 0.02796 2.84555 D2 1.12067 0.00001 0.00000 0.03819 0.03804 1.15871 D3 -1.41847 -0.00002 0.00000 0.03352 0.03349 -1.38498 D4 -3.11539 0.00003 0.00000 0.04364 0.04357 -3.07182 D5 0.57528 0.00005 0.00000 0.03608 0.03608 0.61136 D6 -1.12164 0.00010 0.00000 0.04620 0.04615 -1.07548 D7 -0.11947 0.00005 0.00000 -0.05394 -0.05392 -0.17339 D8 1.87434 0.00013 0.00000 -0.06678 -0.06678 1.80756 D9 -2.40056 0.00015 0.00000 -0.06378 -0.06370 -2.46426 D10 -2.10066 -0.00014 0.00000 -0.06344 -0.06344 -2.16411 D11 -0.10686 -0.00005 0.00000 -0.07628 -0.07630 -0.18316 D12 1.90143 -0.00003 0.00000 -0.07328 -0.07323 1.82820 D13 2.17219 -0.00013 0.00000 -0.06285 -0.06290 2.10929 D14 -2.11719 -0.00005 0.00000 -0.07569 -0.07576 -2.19295 D15 -0.10890 -0.00003 0.00000 -0.07269 -0.07268 -0.18158 D16 -1.38026 0.00010 0.00000 0.03744 0.03765 -1.34261 D17 2.81094 0.00008 0.00000 0.03542 0.03527 2.84622 D18 0.77415 -0.00009 0.00000 0.03145 0.03150 0.80565 D19 3.03581 0.00002 0.00000 0.03937 0.03959 3.07540 D20 0.94383 -0.00001 0.00000 0.03735 0.03721 0.98104 D21 -1.09295 -0.00018 0.00000 0.03339 0.03343 -1.05952 D22 -2.95459 -0.00009 0.00000 0.02789 0.02795 -2.92663 D23 1.25306 -0.00006 0.00000 0.03787 0.03790 1.29095 D24 -0.70610 -0.00007 0.00000 0.03793 0.03789 -0.66821 D25 -0.86342 0.00004 0.00000 0.04342 0.04352 -0.81990 D26 -2.93896 0.00007 0.00000 0.05340 0.05347 -2.88550 D27 1.38506 0.00006 0.00000 0.05345 0.05347 1.43853 D28 2.71727 0.00008 0.00000 0.02719 0.02702 2.74429 D29 -1.56377 0.00004 0.00000 0.02927 0.02912 -1.53465 D30 0.47461 0.00008 0.00000 0.03296 0.03280 0.50741 D31 -1.46228 0.00006 0.00000 0.03838 0.03833 -1.42395 D32 0.53987 0.00002 0.00000 0.04045 0.04043 0.58030 D33 2.57824 0.00006 0.00000 0.04414 0.04411 2.62235 D34 0.49563 -0.00010 0.00000 -0.04999 -0.05024 0.44539 D35 2.06705 -0.00003 0.00000 -0.01640 -0.01657 2.05049 D36 -1.33231 -0.00011 0.00000 -0.03507 -0.03510 -1.36741 D37 -1.53645 -0.00001 0.00000 -0.03249 -0.03258 -1.56903 D38 0.03497 0.00006 0.00000 0.00110 0.00109 0.03607 D39 2.91880 -0.00002 0.00000 -0.01758 -0.01745 2.90136 D40 2.03288 0.00007 0.00000 -0.04510 -0.04531 1.98757 D41 -2.67888 0.00014 0.00000 -0.01151 -0.01164 -2.69052 D42 0.20495 0.00006 0.00000 -0.03018 -0.03018 0.17477 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.117866 0.001800 NO RMS Displacement 0.039267 0.001200 NO Predicted change in Energy=-2.716698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491914 1.011032 1.056925 2 6 0 1.007825 0.983344 0.854960 3 6 0 -0.088895 3.540194 1.167127 4 6 0 -1.088315 2.435394 1.097926 5 1 0 -0.867085 0.495089 0.167276 6 1 0 -0.856748 0.435226 1.904971 7 1 0 -1.587145 2.656383 0.145668 8 1 0 -1.875295 2.496304 1.848393 9 1 0 -0.606193 4.478091 1.412682 10 1 0 1.335904 -0.027217 1.150951 11 6 0 1.369797 3.227251 2.566615 12 1 0 2.118084 3.865784 2.150050 13 1 0 0.592699 3.720948 3.143794 14 6 0 1.628128 1.913657 2.780885 15 1 0 2.596929 1.512079 2.564538 16 1 0 0.976035 1.318524 3.391607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513530 0.000000 3 C 2.563441 2.799594 0.000000 4 C 1.544727 2.561501 1.491379 0.000000 5 H 1.094726 2.055868 3.298173 2.163293 0.000000 6 H 1.088044 2.208979 3.282505 2.169243 1.738756 7 H 2.176488 3.167969 2.017240 1.097480 2.278189 8 H 2.178578 3.404166 2.178315 1.089151 2.801340 9 H 3.487137 3.889649 1.098883 2.122292 4.181317 10 H 2.104214 1.102941 3.841449 3.456024 2.468518 11 C 3.264470 2.845331 2.045552 2.970926 4.269096 12 H 4.019530 3.349387 2.437807 3.665239 4.919778 13 H 3.588183 3.592432 2.098679 2.943474 4.625667 14 C 2.877733 2.226981 2.863215 3.237842 3.881929 15 H 3.473456 2.393213 3.644126 4.072405 4.333651 16 H 2.774918 2.558893 3.319368 3.281755 3.804136 6 7 8 9 10 6 H 0.000000 7 H 2.926118 0.000000 8 H 2.299714 1.734338 0.000000 9 H 4.080427 2.426152 2.393312 0.000000 10 H 2.364344 4.093473 4.143234 4.913048 0.000000 11 C 3.631898 3.863986 3.403050 2.607814 3.549199 12 H 4.547353 4.382799 4.232441 2.887961 4.094564 13 H 3.798888 3.856654 3.044473 2.237712 4.309584 14 C 3.021191 4.223031 3.671919 3.666126 2.551288 15 H 3.677299 4.966572 4.634906 4.514862 2.440870 16 H 2.519801 4.346940 3.449459 4.049994 2.638382 11 12 13 14 15 11 C 0.000000 12 H 1.068262 0.000000 13 H 1.086624 1.826282 0.000000 14 C 1.355793 2.109219 2.114264 0.000000 15 H 2.108950 2.437420 3.038350 1.070816 0.000000 16 H 2.116342 3.055205 2.445404 1.073495 1.829974 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 -1.310538 -0.774194 0.212708 2 6 0 -0.269000 -1.362793 -0.714397 3 6 0 -0.187932 1.425367 -0.474982 4 6 0 -1.328277 0.770351 0.228426 5 1 0 -2.250658 -1.135169 -0.216591 6 1 0 -1.290419 -1.151959 1.232868 7 1 0 -2.181040 1.137642 -0.356686 8 1 0 -1.501348 1.138053 1.238916 9 1 0 -0.174187 2.494110 -0.219747 10 1 0 -0.148642 -2.415287 -0.407397 11 6 0 1.631246 0.626615 0.011708 12 1 0 2.167759 0.930504 -0.860639 13 1 0 1.497227 1.387971 0.775336 14 6 0 1.562219 -0.683117 0.355238 15 1 0 2.073510 -1.421471 -0.227910 16 1 0 1.221490 -0.977765 1.329649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4888729 3.3887990 2.2406681 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 222.1428210988 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) = -231.391114149 A.U. after 15 cycles Convg = 0.6541D-08 -V/T = 2.0015 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 -0.000024504 -0.000036933 -0.000112044 2 6 -0.000010417 0.000055349 0.000013314 3 6 0.000020802 0.000059441 0.000039492 4 6 -0.000014674 -0.000012866 -0.000006804 5 1 -0.000010527 0.000024154 0.000057754 6 1 0.000029649 0.000016917 0.000008471 7 1 0.000008977 -0.000016410 0.000019845 8 1 0.000022911 0.000020040 -0.000009659 9 1 -0.000028533 -0.000018949 -0.000027646 10 1 0.000024267 0.000006072 0.000036224 11 6 0.000011064 -0.000179792 -0.000021303 12 1 -0.000057216 0.000003145 -0.000020233 13 1 0.000011070 0.000045583 0.000030757 14 6 0.000059459 0.000005470 -0.000000498 15 1 0.000017089 0.000000304 0.000001501 16 1 -0.000059419 0.000028474 -0.000009171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179792 RMS 0.000041521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074617 RMS 0.000021664 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.08530 0.00023 0.00134 0.00854 0.01335 Eigenvalues --- 0.01713 0.01829 0.02411 0.03101 0.03562 Eigenvalues --- 0.04051 0.04153 0.04531 0.04707 0.05014 Eigenvalues --- 0.05105 0.06419 0.07150 0.09165 0.09618 Eigenvalues --- 0.09885 0.10091 0.10991 0.11233 0.12116 Eigenvalues --- 0.14221 0.15998 0.22566 0.28756 0.28814 Eigenvalues --- 0.29080 0.29358 0.29391 0.29532 0.29885 Eigenvalues --- 0.30049 0.30203 0.30697 0.31205 0.33350 Eigenvalues --- 0.35552 0.848881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.63897 0.48921 -0.18922 0.17071 -0.16628 D24 A8 D35 D22 A26 1 0.11723 -0.11190 -0.10940 0.10744 -0.10573 RFO step: Lambda0=6.031436045D-10 Lambda=-1.17928272D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272149 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86016 0.00000 0.00000 0.00037 0.00037 2.86053 R2 2.91911 -0.00001 0.00000 -0.00012 -0.00012 2.91900 R3 2.06873 -0.00005 0.00000 -0.00027 -0.00027 2.06846 R4 2.05610 -0.00001 0.00000 -0.00004 -0.00004 2.05606 R5 2.08426 0.00001 0.00000 -0.00002 -0.00002 2.08424 R6 4.20838 -0.00004 0.00000 -0.00180 -0.00180 4.20658 R7 2.81830 -0.00001 0.00000 -0.00029 -0.00029 2.81801 R8 2.07659 -0.00001 0.00000 -0.00005 -0.00005 2.07654 R9 3.86553 0.00000 0.00000 0.00257 0.00257 3.86810 R10 2.07394 -0.00002 0.00000 0.00010 0.00010 2.07404 R11 2.05820 -0.00002 0.00000 -0.00008 -0.00008 2.05812 R12 2.01872 -0.00003 0.00000 -0.00007 -0.00007 2.01865 R13 2.05342 0.00003 0.00000 0.00006 0.00006 2.05348 R14 2.56208 -0.00007 0.00000 -0.00009 -0.00009 2.56198 R15 2.02355 0.00002 0.00000 0.00004 0.00004 2.02359 R16 2.02861 0.00002 0.00000 0.00000 0.00000 2.02861 A1 1.98557 0.00000 0.00000 -0.00046 -0.00046 1.98511 A2 1.79520 0.00003 0.00000 0.00121 0.00121 1.79641 A3 2.01151 -0.00002 0.00000 -0.00057 -0.00057 2.01094 A4 1.90057 -0.00001 0.00000 0.00011 0.00011 1.90068 A5 1.91540 0.00000 0.00000 -0.00018 -0.00018 1.91522 A6 1.84323 0.00000 0.00000 0.00006 0.00006 1.84330 A7 1.85011 0.00001 0.00000 -0.00002 -0.00002 1.85009 A8 1.72436 0.00000 0.00000 -0.00062 -0.00062 1.72374 A9 1.63867 -0.00004 0.00000 -0.00214 -0.00214 1.63652 A10 1.90410 -0.00002 0.00000 0.00021 0.00021 1.90431 A11 1.97827 -0.00004 0.00000 0.00069 0.00069 1.97896 A12 1.88955 0.00005 0.00000 0.00233 0.00233 1.89188 A13 2.01039 0.00000 0.00000 0.00008 0.00007 2.01046 A14 1.91572 -0.00001 0.00000 -0.00029 -0.00029 1.91543 A15 1.92712 0.00002 0.00000 0.00047 0.00047 1.92759 A16 1.76775 0.00001 0.00000 -0.00083 -0.00083 1.76692 A17 1.99414 -0.00002 0.00000 0.00026 0.00026 1.99440 A18 1.83193 0.00000 0.00000 0.00017 0.00017 1.83211 A19 1.71255 -0.00005 0.00000 -0.00130 -0.00130 1.71125 A20 1.35300 -0.00001 0.00000 -0.00002 -0.00002 1.35298 A21 1.97384 0.00005 0.00000 0.00053 0.00053 1.97437 A22 2.02250 -0.00002 0.00000 -0.00037 -0.00037 2.02212 A23 2.10283 0.00001 0.00000 0.00027 0.00027 2.10310 A24 2.08577 0.00001 0.00000 0.00039 0.00039 2.08616 A25 1.78748 -0.00003 0.00000 -0.00105 -0.00105 1.78644 A26 1.49133 0.00001 0.00000 -0.00036 -0.00036 1.49097 A27 1.66213 0.00002 0.00000 0.00236 0.00236 1.66450 A28 2.09879 0.00001 0.00000 -0.00013 -0.00013 2.09867 A29 2.10750 -0.00003 0.00000 -0.00046 -0.00046 2.10704 A30 2.04498 0.00002 0.00000 0.00035 0.00035 2.04533 D1 2.84555 -0.00002 0.00000 0.00179 0.00179 2.84734 D2 1.15871 0.00001 0.00000 0.00425 0.00425 1.16295 D3 -1.38498 -0.00002 0.00000 0.00245 0.00245 -1.38253 D4 -3.07182 0.00002 0.00000 0.00490 0.00490 -3.06691 D5 0.61136 -0.00001 0.00000 0.00301 0.00301 0.61437 D6 -1.07548 0.00003 0.00000 0.00547 0.00547 -1.07001 D7 -0.17339 0.00001 0.00000 -0.00521 -0.00521 -0.17859 D8 1.80756 0.00002 0.00000 -0.00640 -0.00640 1.80116 D9 -2.46426 0.00002 0.00000 -0.00609 -0.00609 -2.47035 D10 -2.16411 -0.00002 0.00000 -0.00651 -0.00651 -2.17062 D11 -0.18316 -0.00001 0.00000 -0.00770 -0.00770 -0.19087 D12 1.82820 -0.00001 0.00000 -0.00739 -0.00739 1.82081 D13 2.10929 -0.00002 0.00000 -0.00655 -0.00655 2.10274 D14 -2.19295 -0.00001 0.00000 -0.00774 -0.00774 -2.20069 D15 -0.18158 0.00000 0.00000 -0.00743 -0.00743 -0.18901 D16 -1.34261 0.00001 0.00000 -0.00181 -0.00181 -1.34442 D17 2.84622 0.00000 0.00000 -0.00157 -0.00157 2.84465 D18 0.80565 -0.00003 0.00000 -0.00179 -0.00179 0.80386 D19 3.07540 0.00001 0.00000 -0.00133 -0.00133 3.07408 D20 0.98104 0.00000 0.00000 -0.00109 -0.00109 0.97996 D21 -1.05952 -0.00003 0.00000 -0.00131 -0.00131 -1.06084 D22 -2.92663 -0.00001 0.00000 0.00197 0.00197 -2.92467 D23 1.29095 -0.00001 0.00000 0.00281 0.00281 1.29376 D24 -0.66821 -0.00001 0.00000 0.00298 0.00298 -0.66523 D25 -0.81990 0.00001 0.00000 0.00554 0.00554 -0.81436 D26 -2.88550 0.00001 0.00000 0.00638 0.00638 -2.87912 D27 1.43853 0.00001 0.00000 0.00655 0.00655 1.44508 D28 2.74429 0.00001 0.00000 -0.00370 -0.00370 2.74059 D29 -1.53465 0.00000 0.00000 -0.00385 -0.00386 -1.53850 D30 0.50741 0.00000 0.00000 -0.00345 -0.00346 0.50395 D31 -1.42395 0.00000 0.00000 -0.00135 -0.00135 -1.42530 D32 0.58030 -0.00002 0.00000 -0.00150 -0.00150 0.57879 D33 2.62235 -0.00001 0.00000 -0.00110 -0.00110 2.62125 D34 0.44539 -0.00001 0.00000 0.00170 0.00170 0.44709 D35 2.05049 -0.00001 0.00000 0.00062 0.00062 2.05111 D36 -1.36741 0.00000 0.00000 -0.00032 -0.00032 -1.36773 D37 -1.56903 0.00001 0.00000 0.00284 0.00284 -1.56619 D38 0.03607 0.00001 0.00000 0.00176 0.00176 0.03783 D39 2.90136 0.00002 0.00000 0.00082 0.00082 2.90217 D40 1.98757 0.00002 0.00000 0.00213 0.00213 1.98970 D41 -2.69052 0.00001 0.00000 0.00105 0.00105 -2.68947 D42 0.17477 0.00003 0.00000 0.00011 0.00011 0.17488 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009478 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-5.893345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491778 1.011777 1.058005 2 6 0 1.007928 0.985424 0.854141 3 6 0 -0.090838 3.541117 1.168861 4 6 0 -1.089157 2.435733 1.096475 5 1 0 -0.868636 0.493010 0.170892 6 1 0 -0.854131 0.438263 1.908637 7 1 0 -1.583652 2.656316 0.141802 8 1 0 -1.879463 2.496644 1.843377 9 1 0 -0.609154 4.478452 1.414284 10 1 0 1.337321 -0.024677 1.150205 11 6 0 1.370517 3.225804 2.567027 12 1 0 2.118018 3.863968 2.148590 13 1 0 0.594846 3.720308 3.145492 14 6 0 1.628395 1.912071 2.780678 15 1 0 2.596892 1.510217 2.563378 16 1 0 0.976702 1.317654 3.392525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513727 0.000000 3 C 2.563318 2.799625 0.000000 4 C 1.544666 2.561227 1.491226 0.000000 5 H 1.094583 2.056889 3.300283 2.163217 0.000000 6 H 1.088022 2.208757 3.279876 2.169039 1.738667 7 H 2.176264 3.164742 2.016486 1.097534 2.278594 8 H 2.178832 3.405789 2.178320 1.089108 2.798844 9 H 3.486911 3.889725 1.098855 2.122288 4.182954 10 H 2.104362 1.102932 3.841207 3.456053 2.468461 11 C 3.263005 2.843369 2.046912 2.972664 4.268891 12 H 4.016890 3.345731 2.437857 3.665075 4.918816 13 H 3.588105 3.591729 2.099844 2.946943 4.626606 14 C 2.876328 2.226027 2.864874 3.239730 3.880706 15 H 3.471955 2.392009 3.645973 4.073738 4.332273 16 H 2.774884 2.560224 3.320860 3.284772 3.803187 6 7 8 9 10 6 H 0.000000 7 H 2.928082 0.000000 8 H 2.300543 1.734462 0.000000 9 H 4.077686 2.426734 2.392775 0.000000 10 H 2.364740 4.091049 4.145510 4.912909 0.000000 11 C 3.626695 3.864343 3.408477 2.610947 3.546000 12 H 4.541663 4.380409 4.235869 2.890374 4.089966 13 H 3.794887 3.860063 3.052059 2.240866 4.307825 14 C 3.015874 4.223128 3.677679 3.668783 2.548364 15 H 3.672510 4.965332 4.639956 4.517695 2.437105 16 H 2.515393 4.349096 3.456524 4.052040 2.638162 11 12 13 14 15 11 C 0.000000 12 H 1.068223 0.000000 13 H 1.086657 1.826063 0.000000 14 C 1.355744 2.109305 2.114482 0.000000 15 H 2.108849 2.437522 3.038346 1.070837 0.000000 16 H 2.116028 3.055109 2.445319 1.073495 1.830186 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 -1.306309 -0.779088 0.213536 2 6 0 -0.263129 -1.362344 -0.715419 3 6 0 -0.194121 1.425925 -0.473163 4 6 0 -1.332753 0.765289 0.227430 5 1 0 -2.245686 -1.145987 -0.211984 6 1 0 -1.280473 -1.155272 1.234129 7 1 0 -2.185196 1.126872 -0.361791 8 1 0 -1.511816 1.133608 1.236605 9 1 0 -0.185817 2.494619 -0.217612 10 1 0 -0.137171 -2.414322 -0.408931 11 6 0 1.629049 0.631618 0.011580 12 1 0 2.162440 0.937451 -0.861954 13 1 0 1.494010 1.392828 0.775220 14 6 0 1.564762 -0.678297 0.355136 15 1 0 2.078206 -1.414811 -0.228486 16 1 0 1.226511 -0.973608 1.330211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4891758 3.3885596 2.2406022 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 222.1412903508 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) = -231.391114728 A.U. after 13 cycles Convg = 0.9376D-08 -V/T = 2.0015 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 0.000002237 -0.000008357 -0.000003166 2 6 -0.000000972 -0.000010279 -0.000020181 3 6 -0.000022206 0.000025036 -0.000018016 4 6 -0.000000144 -0.000006732 -0.000000773 5 1 0.000006348 0.000006434 0.000002861 6 1 -0.000002031 0.000001815 -0.000001858 7 1 0.000002883 -0.000006237 0.000001028 8 1 0.000007887 0.000004658 0.000000795 9 1 -0.000001046 0.000001062 0.000002168 10 1 -0.000007924 -0.000004384 0.000008396 11 6 0.000008805 -0.000013376 0.000022209 12 1 -0.000012792 -0.000004173 -0.000003371 13 1 0.000002424 0.000000104 0.000000859 14 6 0.000028920 0.000021043 0.000025612 15 1 -0.000007175 -0.000008625 -0.000009180 16 1 -0.000005213 0.000002013 -0.000007385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028920 RMS 0.000010861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023504 RMS 0.000005809 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.08458 0.00025 0.00163 0.00897 0.01330 Eigenvalues --- 0.01708 0.01835 0.02416 0.03107 0.03555 Eigenvalues --- 0.04048 0.04153 0.04533 0.04708 0.05029 Eigenvalues --- 0.05105 0.06429 0.07194 0.09176 0.09617 Eigenvalues --- 0.09889 0.10092 0.11001 0.11235 0.12120 Eigenvalues --- 0.14223 0.16016 0.22559 0.28757 0.28816 Eigenvalues --- 0.29081 0.29358 0.29392 0.29533 0.29887 Eigenvalues --- 0.30056 0.30204 0.30704 0.31205 0.33354 Eigenvalues --- 0.35560 0.848921000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64450 0.48345 -0.19237 0.17088 -0.16609 D24 D35 A8 D22 A26 1 0.11857 -0.11104 -0.11022 0.10913 -0.10373 RFO step: Lambda0=1.647299389D-08 Lambda=-3.15645150D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059991 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86053 -0.00001 0.00000 -0.00004 -0.00004 2.86049 R2 2.91900 0.00000 0.00000 0.00002 0.00002 2.91902 R3 2.06846 -0.00001 0.00000 -0.00004 -0.00004 2.06843 R4 2.05606 0.00000 0.00000 0.00000 0.00000 2.05607 R5 2.08424 0.00000 0.00000 0.00002 0.00002 2.08426 R6 4.20658 0.00001 0.00000 -0.00006 -0.00006 4.20652 R7 2.81801 0.00000 0.00000 0.00006 0.00006 2.81807 R8 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R9 3.86810 0.00002 0.00000 -0.00037 -0.00037 3.86773 R10 2.07404 0.00000 0.00000 -0.00007 -0.00007 2.07397 R11 2.05812 0.00000 0.00000 0.00000 0.00000 2.05811 R12 2.01865 -0.00001 0.00000 -0.00002 -0.00002 2.01863 R13 2.05348 0.00000 0.00000 0.00001 0.00001 2.05349 R14 2.56198 0.00000 0.00000 0.00003 0.00003 2.56201 R15 2.02359 0.00000 0.00000 -0.00002 -0.00002 2.02357 R16 2.02861 0.00000 0.00000 0.00000 0.00000 2.02861 A1 1.98511 0.00001 0.00000 0.00006 0.00006 1.98517 A2 1.79641 0.00000 0.00000 -0.00011 -0.00011 1.79630 A3 2.01094 0.00000 0.00000 0.00003 0.00003 2.01097 A4 1.90068 0.00000 0.00000 -0.00005 -0.00005 1.90064 A5 1.91522 -0.00001 0.00000 0.00001 0.00001 1.91523 A6 1.84330 0.00000 0.00000 0.00003 0.00003 1.84333 A7 1.85009 0.00000 0.00000 -0.00003 -0.00003 1.85006 A8 1.72374 -0.00001 0.00000 0.00012 0.00012 1.72385 A9 1.63652 0.00000 0.00000 0.00018 0.00018 1.63670 A10 1.90431 0.00001 0.00000 -0.00008 -0.00008 1.90423 A11 1.97896 -0.00002 0.00000 -0.00026 -0.00026 1.97870 A12 1.89188 0.00001 0.00000 0.00001 0.00001 1.89189 A13 2.01046 0.00001 0.00000 0.00001 0.00001 2.01047 A14 1.91543 -0.00001 0.00000 0.00006 0.00006 1.91549 A15 1.92759 0.00000 0.00000 -0.00006 -0.00006 1.92753 A16 1.76692 0.00000 0.00000 0.00036 0.00036 1.76729 A17 1.99440 -0.00001 0.00000 -0.00029 -0.00029 1.99411 A18 1.83211 0.00000 0.00000 -0.00004 -0.00004 1.83207 A19 1.71125 -0.00001 0.00000 0.00002 0.00002 1.71127 A20 1.35298 0.00000 0.00000 0.00015 0.00015 1.35313 A21 1.97437 0.00001 0.00000 -0.00002 -0.00002 1.97435 A22 2.02212 0.00000 0.00000 -0.00005 -0.00005 2.02207 A23 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10309 A24 2.08616 0.00000 0.00000 0.00001 0.00001 2.08617 A25 1.78644 0.00001 0.00000 0.00001 0.00001 1.78644 A26 1.49097 -0.00001 0.00000 -0.00013 -0.00013 1.49084 A27 1.66450 0.00000 0.00000 -0.00005 -0.00005 1.66445 A28 2.09867 0.00001 0.00000 0.00007 0.00007 2.09873 A29 2.10704 -0.00001 0.00000 -0.00005 -0.00005 2.10699 A30 2.04533 0.00000 0.00000 0.00003 0.00003 2.04536 D1 2.84734 0.00000 0.00000 -0.00055 -0.00055 2.84679 D2 1.16295 0.00000 0.00000 -0.00077 -0.00077 1.16219 D3 -1.38253 0.00000 0.00000 -0.00064 -0.00064 -1.38317 D4 -3.06691 0.00000 0.00000 -0.00086 -0.00086 -3.06777 D5 0.61437 0.00000 0.00000 -0.00065 -0.00065 0.61371 D6 -1.07001 0.00000 0.00000 -0.00087 -0.00087 -1.07088 D7 -0.17859 0.00000 0.00000 0.00119 0.00119 -0.17741 D8 1.80116 0.00000 0.00000 0.00169 0.00169 1.80285 D9 -2.47035 0.00000 0.00000 0.00165 0.00165 -2.46870 D10 -2.17062 0.00000 0.00000 0.00132 0.00132 -2.16930 D11 -0.19087 0.00000 0.00000 0.00182 0.00182 -0.18905 D12 1.82081 0.00000 0.00000 0.00178 0.00178 1.82259 D13 2.10274 0.00000 0.00000 0.00130 0.00130 2.10404 D14 -2.20069 0.00000 0.00000 0.00180 0.00180 -2.19889 D15 -0.18901 0.00000 0.00000 0.00176 0.00176 -0.18726 D16 -1.34442 0.00001 0.00000 -0.00001 -0.00001 -1.34443 D17 2.84465 0.00000 0.00000 -0.00005 -0.00005 2.84460 D18 0.80386 0.00000 0.00000 -0.00008 -0.00008 0.80378 D19 3.07408 0.00001 0.00000 -0.00002 -0.00002 3.07405 D20 0.97996 0.00000 0.00000 -0.00007 -0.00007 0.97989 D21 -1.06084 0.00000 0.00000 -0.00009 -0.00009 -1.06093 D22 -2.92467 0.00000 0.00000 -0.00077 -0.00077 -2.92544 D23 1.29376 0.00000 0.00000 -0.00108 -0.00108 1.29269 D24 -0.66523 0.00000 0.00000 -0.00113 -0.00113 -0.66635 D25 -0.81436 0.00000 0.00000 -0.00098 -0.00098 -0.81534 D26 -2.87912 0.00000 0.00000 -0.00128 -0.00128 -2.88040 D27 1.44508 0.00000 0.00000 -0.00133 -0.00133 1.44375 D28 2.74059 0.00000 0.00000 0.00022 0.00022 2.74081 D29 -1.53850 0.00000 0.00000 0.00017 0.00017 -1.53834 D30 0.50395 0.00000 0.00000 0.00023 0.00023 0.50418 D31 -1.42530 0.00000 0.00000 -0.00004 -0.00004 -1.42534 D32 0.57879 0.00000 0.00000 -0.00009 -0.00009 0.57871 D33 2.62125 0.00000 0.00000 -0.00003 -0.00003 2.62122 D34 0.44709 0.00000 0.00000 0.00011 0.00011 0.44719 D35 2.05111 -0.00001 0.00000 -0.00003 -0.00003 2.05108 D36 -1.36773 0.00000 0.00000 0.00018 0.00018 -1.36755 D37 -1.56619 0.00000 0.00000 0.00011 0.00011 -1.56609 D38 0.03783 0.00000 0.00000 -0.00003 -0.00003 0.03780 D39 2.90217 0.00001 0.00000 0.00018 0.00018 2.90235 D40 1.98970 0.00000 0.00000 0.00029 0.00029 1.98999 D41 -2.68947 0.00000 0.00000 0.00015 0.00015 -2.68931 D42 0.17488 0.00000 0.00000 0.00036 0.00036 0.17524 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-7.545878D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491667 1.011680 1.057665 2 6 0 1.008088 0.985276 0.854320 3 6 0 -0.090589 3.541041 1.168580 4 6 0 -1.088993 2.435654 1.096778 5 1 0 -0.868154 0.493558 0.170040 6 1 0 -0.854432 0.437633 1.907762 7 1 0 -1.584635 2.656239 0.142741 8 1 0 -1.878418 2.496541 1.844611 9 1 0 -0.608897 4.478452 1.413743 10 1 0 1.337309 -0.024870 1.150463 11 6 0 1.370413 3.225937 2.566876 12 1 0 2.118028 3.863937 2.148426 13 1 0 0.594819 3.720670 3.145259 14 6 0 1.628146 1.912207 2.780816 15 1 0 2.596600 1.510158 2.563726 16 1 0 0.976195 1.317969 3.392562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513708 0.000000 3 C 2.563364 2.799604 0.000000 4 C 1.544678 2.561275 1.491257 0.000000 5 H 1.094564 2.056771 3.299824 2.163180 0.000000 6 H 1.088023 2.208763 3.280395 2.169056 1.738676 7 H 2.176290 3.165545 2.016778 1.097499 2.278438 8 H 2.178802 3.405366 2.178148 1.089107 2.799422 9 H 3.486982 3.889714 1.098857 2.122259 4.182510 10 H 2.104329 1.102943 3.841216 3.456010 2.468615 11 C 3.263126 2.843358 2.046717 2.972274 4.268711 12 H 4.016919 3.345648 2.437694 3.664825 4.918409 13 H 3.588471 3.591875 2.099835 2.946653 4.626712 14 C 2.876423 2.225996 2.864692 3.239264 3.880751 15 H 3.471901 2.391849 3.645806 4.073337 4.332174 16 H 2.774919 2.560151 3.320568 3.284029 3.803409 6 7 8 9 10 6 H 0.000000 7 H 2.927578 0.000000 8 H 2.300357 1.734409 0.000000 9 H 4.078304 2.426514 2.392760 0.000000 10 H 2.364559 4.091651 4.144908 4.912937 0.000000 11 C 3.627534 3.864362 3.407138 2.610781 3.546134 12 H 4.542356 4.380756 4.234815 2.890244 4.090021 13 H 3.796058 3.859811 3.050750 2.240828 4.308082 14 C 3.016585 4.223149 3.676129 3.668633 2.548510 15 H 3.672904 4.965621 4.638520 4.517570 2.437097 16 H 2.516112 4.348581 3.454562 4.051776 2.638301 11 12 13 14 15 11 C 0.000000 12 H 1.068211 0.000000 13 H 1.086661 1.826025 0.000000 14 C 1.355759 2.109301 2.114503 0.000000 15 H 2.108896 2.437576 3.038367 1.070829 0.000000 16 H 2.116011 3.055096 2.445318 1.073495 1.830197 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 -1.306831 -0.778567 0.213264 2 6 0 -0.263649 -1.362361 -0.715319 3 6 0 -0.193437 1.425890 -0.473434 4 6 0 -1.332114 0.765837 0.227701 5 1 0 -2.246208 -1.144547 -0.212999 6 1 0 -1.281925 -1.155148 1.233735 7 1 0 -2.184931 1.128294 -0.360375 8 1 0 -1.509772 1.133895 1.237218 9 1 0 -0.184720 2.494633 -0.218092 10 1 0 -0.138301 -2.414385 -0.408698 11 6 0 1.629217 0.631005 0.011478 12 1 0 2.162767 0.936404 -0.862095 13 1 0 1.494653 1.392443 0.774982 14 6 0 1.564350 -0.678824 0.355314 15 1 0 2.077443 -1.415733 -0.228102 16 1 0 1.225776 -0.973734 1.330398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890756 3.3888519 2.2407660 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 222.1445573490 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) = -231.391114728 A.U. after 12 cycles Convg = 0.6898D-08 -V/T = 2.0015 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 0.000004716 0.000001351 0.000014575 2 6 0.000001693 -0.000008244 -0.000013289 3 6 -0.000016897 0.000001062 -0.000011551 4 6 0.000007896 0.000000070 0.000003312 5 1 0.000000484 -0.000003338 -0.000006806 6 1 -0.000003224 0.000000936 -0.000001127 7 1 0.000000652 0.000002413 -0.000003332 8 1 -0.000002556 -0.000000485 0.000000192 9 1 0.000002862 0.000001469 0.000004723 10 1 -0.000003155 0.000000696 0.000001667 11 6 0.000005814 -0.000000424 0.000008986 12 1 0.000001956 0.000000030 -0.000000946 13 1 -0.000000693 -0.000004961 -0.000001914 14 6 0.000002296 0.000016572 0.000010493 15 1 -0.000000694 -0.000005020 -0.000004118 16 1 -0.000001149 -0.000002126 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016897 RMS 0.000005960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009332 RMS 0.000002533 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.08310 0.00025 0.00165 0.00899 0.01322 Eigenvalues --- 0.01706 0.01841 0.02426 0.03117 0.03541 Eigenvalues --- 0.04047 0.04153 0.04533 0.04713 0.05030 Eigenvalues --- 0.05107 0.06435 0.07243 0.09186 0.09617 Eigenvalues --- 0.09893 0.10092 0.11003 0.11239 0.12129 Eigenvalues --- 0.14224 0.16034 0.22562 0.28758 0.28818 Eigenvalues --- 0.29081 0.29359 0.29393 0.29533 0.29889 Eigenvalues --- 0.30062 0.30206 0.30710 0.31207 0.33358 Eigenvalues --- 0.35565 0.848951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.64483 0.48034 -0.19411 0.17627 -0.16682 D35 D24 A8 A26 D22 1 -0.11253 0.11048 -0.10848 -0.10544 0.10492 RFO step: Lambda0=3.222887429D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048189 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 0.00000 0.00000 0.00001 0.00001 2.86051 R2 2.91902 0.00000 0.00000 -0.00002 -0.00002 2.91900 R3 2.06843 0.00001 0.00000 0.00001 0.00001 2.06844 R4 2.05607 0.00000 0.00000 0.00000 0.00000 2.05607 R5 2.08426 0.00000 0.00000 -0.00001 -0.00001 2.08425 R6 4.20652 0.00001 0.00000 -0.00033 -0.00033 4.20619 R7 2.81807 0.00000 0.00000 -0.00005 -0.00005 2.81802 R8 2.07654 0.00000 0.00000 -0.00001 -0.00001 2.07653 R9 3.86773 0.00001 0.00000 0.00006 0.00006 3.86779 R10 2.07397 0.00000 0.00000 0.00003 0.00003 2.07401 R11 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R12 2.01863 0.00000 0.00000 0.00000 0.00000 2.01863 R13 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R14 2.56201 0.00000 0.00000 0.00002 0.00002 2.56204 R15 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 R16 2.02861 0.00000 0.00000 0.00000 0.00000 2.02861 A1 1.98517 0.00000 0.00000 -0.00003 -0.00003 1.98514 A2 1.79630 0.00000 0.00000 0.00005 0.00005 1.79635 A3 2.01097 0.00000 0.00000 0.00000 0.00000 2.01098 A4 1.90064 0.00000 0.00000 0.00001 0.00001 1.90064 A5 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91521 A6 1.84333 0.00000 0.00000 -0.00001 -0.00001 1.84332 A7 1.85006 0.00000 0.00000 -0.00002 -0.00002 1.85004 A8 1.72385 0.00000 0.00000 0.00007 0.00007 1.72393 A9 1.63670 0.00000 0.00000 -0.00010 -0.00010 1.63659 A10 1.90423 0.00000 0.00000 0.00010 0.00010 1.90433 A11 1.97870 0.00000 0.00000 0.00020 0.00020 1.97890 A12 1.89189 0.00000 0.00000 0.00007 0.00007 1.89197 A13 2.01047 0.00000 0.00000 0.00001 0.00001 2.01048 A14 1.91549 0.00000 0.00000 -0.00007 -0.00007 1.91543 A15 1.92753 0.00000 0.00000 0.00004 0.00004 1.92758 A16 1.76729 0.00000 0.00000 -0.00019 -0.00019 1.76710 A17 1.99411 0.00000 0.00000 0.00013 0.00013 1.99423 A18 1.83207 0.00000 0.00000 0.00004 0.00004 1.83211 A19 1.71127 0.00000 0.00000 -0.00009 -0.00009 1.71118 A20 1.35313 0.00000 0.00000 0.00003 0.00003 1.35316 A21 1.97435 0.00000 0.00000 0.00008 0.00008 1.97444 A22 2.02207 0.00000 0.00000 0.00000 0.00000 2.02207 A23 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A24 2.08617 0.00000 0.00000 -0.00001 -0.00001 2.08616 A25 1.78644 0.00000 0.00000 0.00009 0.00009 1.78653 A26 1.49084 0.00000 0.00000 0.00017 0.00017 1.49101 A27 1.66445 0.00000 0.00000 -0.00011 -0.00011 1.66434 A28 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09873 A29 2.10699 0.00000 0.00000 -0.00001 -0.00001 2.10698 A30 2.04536 0.00000 0.00000 -0.00002 -0.00002 2.04534 D1 2.84679 0.00000 0.00000 0.00038 0.00038 2.84716 D2 1.16219 0.00000 0.00000 0.00047 0.00047 1.16266 D3 -1.38317 0.00000 0.00000 0.00040 0.00040 -1.38277 D4 -3.06777 0.00000 0.00000 0.00049 0.00049 -3.06728 D5 0.61371 0.00000 0.00000 0.00042 0.00042 0.61414 D6 -1.07088 0.00000 0.00000 0.00051 0.00051 -1.07037 D7 -0.17741 0.00000 0.00000 -0.00087 -0.00087 -0.17827 D8 1.80285 0.00000 0.00000 -0.00114 -0.00114 1.80171 D9 -2.46870 0.00000 0.00000 -0.00110 -0.00110 -2.46980 D10 -2.16930 0.00000 0.00000 -0.00092 -0.00092 -2.17022 D11 -0.18905 0.00000 0.00000 -0.00119 -0.00119 -0.19023 D12 1.82259 0.00000 0.00000 -0.00115 -0.00115 1.82144 D13 2.10404 0.00000 0.00000 -0.00090 -0.00090 2.10314 D14 -2.19889 0.00000 0.00000 -0.00117 -0.00117 -2.20006 D15 -0.18726 0.00000 0.00000 -0.00113 -0.00113 -0.18839 D16 -1.34443 0.00000 0.00000 0.00033 0.00033 -1.34409 D17 2.84460 0.00000 0.00000 0.00030 0.00030 2.84490 D18 0.80378 0.00000 0.00000 0.00031 0.00031 0.80409 D19 3.07405 0.00000 0.00000 0.00037 0.00037 3.07442 D20 0.97989 0.00000 0.00000 0.00034 0.00034 0.98023 D21 -1.06093 0.00000 0.00000 0.00035 0.00035 -1.06058 D22 -2.92544 0.00000 0.00000 0.00049 0.00049 -2.92495 D23 1.29269 0.00000 0.00000 0.00068 0.00068 1.29337 D24 -0.66635 0.00000 0.00000 0.00069 0.00069 -0.66566 D25 -0.81534 0.00000 0.00000 0.00078 0.00078 -0.81455 D26 -2.88040 0.00000 0.00000 0.00098 0.00098 -2.87942 D27 1.44375 0.00000 0.00000 0.00099 0.00099 1.44473 D28 2.74081 0.00000 0.00000 0.00001 0.00001 2.74081 D29 -1.53834 0.00000 0.00000 0.00003 0.00003 -1.53831 D30 0.50418 0.00000 0.00000 0.00003 0.00003 0.50421 D31 -1.42534 0.00000 0.00000 0.00032 0.00032 -1.42502 D32 0.57871 0.00000 0.00000 0.00034 0.00034 0.57904 D33 2.62122 0.00000 0.00000 0.00033 0.00033 2.62156 D34 0.44719 0.00000 0.00000 -0.00035 -0.00035 0.44684 D35 2.05108 0.00000 0.00000 -0.00009 -0.00009 2.05099 D36 -1.36755 0.00000 0.00000 -0.00027 -0.00027 -1.36782 D37 -1.56609 0.00000 0.00000 -0.00030 -0.00030 -1.56639 D38 0.03780 0.00000 0.00000 -0.00004 -0.00004 0.03775 D39 2.90235 0.00000 0.00000 -0.00022 -0.00022 2.90213 D40 1.98999 0.00000 0.00000 -0.00028 -0.00028 1.98971 D41 -2.68931 0.00000 0.00000 -0.00002 -0.00002 -2.68933 D42 0.17524 0.00000 0.00000 -0.00020 -0.00020 0.17504 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001791 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-2.854522D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1029 -DE/DX = 0.0 ! ! R6 R(2,14) 2.226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4913 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0467 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0682 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0867 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3558 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 102.9203 -DE/DX = 0.0 ! ! A3 A(2,1,6) 115.2203 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8986 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.7345 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6153 -DE/DX = 0.0 ! ! A7 A(1,2,10) 106.0006 -DE/DX = 0.0 ! ! A8 A(1,2,14) 98.7696 -DE/DX = 0.0 ! ! A9 A(10,2,14) 93.7759 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1044 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.3712 -DE/DX = 0.0 ! ! A12 A(9,3,11) 108.3976 -DE/DX = 0.0 ! ! A13 A(1,4,3) 115.1915 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.7496 -DE/DX = 0.0 ! ! A15 A(1,4,8) 110.4395 -DE/DX = 0.0 ! ! A16 A(3,4,7) 101.2581 -DE/DX = 0.0 ! ! A17 A(3,4,8) 114.2539 -DE/DX = 0.0 ! ! A18 A(7,4,8) 104.9699 -DE/DX = 0.0 ! ! A19 A(3,11,12) 98.0486 -DE/DX = 0.0 ! ! A20 A(3,11,13) 77.5288 -DE/DX = 0.0 ! ! A21 A(3,11,14) 113.1221 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.856 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.4982 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.5286 -DE/DX = 0.0 ! ! A25 A(2,14,11) 102.3557 -DE/DX = 0.0 ! ! A26 A(2,14,15) 85.4186 -DE/DX = 0.0 ! ! A27 A(2,14,16) 95.3658 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2486 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.7215 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.1905 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 163.1088 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 66.5885 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -79.25 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -175.7703 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 35.1633 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -61.3571 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -10.1646 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 103.2956 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -141.4462 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -124.2919 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) -10.8316 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 104.4265 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 120.5525 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -125.9872 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -10.7291 -DE/DX = 0.0 ! ! D16 D(1,2,14,11) -77.0301 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 162.9833 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 46.0531 -DE/DX = 0.0 ! ! D19 D(10,2,14,11) 176.1301 -DE/DX = 0.0 ! ! D20 D(10,2,14,15) 56.1435 -DE/DX = 0.0 ! ! D21 D(10,2,14,16) -60.7867 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -167.6152 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 74.0654 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -38.1793 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -46.7154 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -165.0348 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 82.7205 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 157.0366 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) -88.1402 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) 28.8875 -DE/DX = 0.0 ! ! D31 D(9,3,11,12) -81.6658 -DE/DX = 0.0 ! ! D32 D(9,3,11,13) 33.1574 -DE/DX = 0.0 ! ! D33 D(9,3,11,14) 150.1851 -DE/DX = 0.0 ! ! D34 D(3,11,14,2) 25.6223 -DE/DX = 0.0 ! ! D35 D(3,11,14,15) 117.5182 -DE/DX = 0.0 ! ! D36 D(3,11,14,16) -78.3548 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -89.7303 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 2.1656 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 166.2926 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.0178 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -154.0863 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 10.0406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491667 1.011680 1.057665 2 6 0 1.008088 0.985276 0.854320 3 6 0 -0.090589 3.541041 1.168580 4 6 0 -1.088993 2.435654 1.096778 5 1 0 -0.868154 0.493558 0.170040 6 1 0 -0.854432 0.437633 1.907762 7 1 0 -1.584635 2.656239 0.142741 8 1 0 -1.878418 2.496541 1.844611 9 1 0 -0.608897 4.478452 1.413743 10 1 0 1.337309 -0.024870 1.150463 11 6 0 1.370413 3.225937 2.566876 12 1 0 2.118028 3.863937 2.148426 13 1 0 0.594819 3.720670 3.145259 14 6 0 1.628146 1.912207 2.780816 15 1 0 2.596600 1.510158 2.563726 16 1 0 0.976195 1.317969 3.392562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513708 0.000000 3 C 2.563364 2.799604 0.000000 4 C 1.544678 2.561275 1.491257 0.000000 5 H 1.094564 2.056771 3.299824 2.163180 0.000000 6 H 1.088023 2.208763 3.280395 2.169056 1.738676 7 H 2.176290 3.165545 2.016778 1.097499 2.278438 8 H 2.178802 3.405366 2.178148 1.089107 2.799422 9 H 3.486982 3.889714 1.098857 2.122259 4.182510 10 H 2.104329 1.102943 3.841216 3.456010 2.468615 11 C 3.263126 2.843358 2.046717 2.972274 4.268711 12 H 4.016919 3.345648 2.437694 3.664825 4.918409 13 H 3.588471 3.591875 2.099835 2.946653 4.626712 14 C 2.876423 2.225996 2.864692 3.239264 3.880751 15 H 3.471901 2.391849 3.645806 4.073337 4.332174 16 H 2.774919 2.560151 3.320568 3.284029 3.803409 6 7 8 9 10 6 H 0.000000 7 H 2.927578 0.000000 8 H 2.300357 1.734409 0.000000 9 H 4.078304 2.426514 2.392760 0.000000 10 H 2.364559 4.091651 4.144908 4.912937 0.000000 11 C 3.627534 3.864362 3.407138 2.610781 3.546134 12 H 4.542356 4.380756 4.234815 2.890244 4.090021 13 H 3.796058 3.859811 3.050750 2.240828 4.308082 14 C 3.016585 4.223149 3.676129 3.668633 2.548510 15 H 3.672904 4.965621 4.638520 4.517570 2.437097 16 H 2.516112 4.348581 3.454562 4.051776 2.638301 11 12 13 14 15 11 C 0.000000 12 H 1.068211 0.000000 13 H 1.086661 1.826025 0.000000 14 C 1.355759 2.109301 2.114503 0.000000 15 H 2.108896 2.437576 3.038367 1.070829 0.000000 16 H 2.116011 3.055096 2.445318 1.073495 1.830197 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 -1.306831 -0.778567 0.213264 2 6 0 -0.263649 -1.362361 -0.715319 3 6 0 -0.193437 1.425890 -0.473434 4 6 0 -1.332114 0.765837 0.227701 5 1 0 -2.246208 -1.144547 -0.212999 6 1 0 -1.281925 -1.155148 1.233735 7 1 0 -2.184931 1.128294 -0.360375 8 1 0 -1.509772 1.133895 1.237218 9 1 0 -0.184720 2.494633 -0.218092 10 1 0 -0.138301 -2.414385 -0.408698 11 6 0 1.629217 0.631005 0.011478 12 1 0 2.162767 0.936404 -0.862095 13 1 0 1.494653 1.392443 0.774982 14 6 0 1.564350 -0.678824 0.355314 15 1 0 2.077443 -1.415733 -0.228102 16 1 0 1.225776 -0.973734 1.330398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890756 3.3888519 2.2407660 ********************************************************************** 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 -- -11.21353 -11.20006 -11.17929 -11.16683 -11.16428 Alpha occ. eigenvalues -- -11.15790 -1.09005 -1.03584 -0.96890 -0.82128 Alpha occ. eigenvalues -- -0.80489 -0.70881 -0.65263 -0.63390 -0.61359 Alpha occ. eigenvalues -- -0.58356 -0.52814 -0.50947 -0.49591 -0.47224 Alpha occ. eigenvalues -- -0.42555 -0.30584 -0.27500 Alpha virt. eigenvalues -- 0.05677 0.17111 0.24172 0.28034 0.28783 Alpha virt. eigenvalues -- 0.30292 0.31209 0.32666 0.34452 0.36777 Alpha virt. eigenvalues -- 0.37912 0.40702 0.41266 0.44964 0.45576 Alpha virt. eigenvalues -- 0.53033 0.57116 0.83596 0.87931 0.96331 Alpha virt. eigenvalues -- 0.98462 1.00974 1.01713 1.04011 1.05781 Alpha virt. eigenvalues -- 1.07155 1.09433 1.11913 1.13217 1.17328 Alpha virt. eigenvalues -- 1.18898 1.20756 1.27181 1.29543 1.31933 Alpha virt. eigenvalues -- 1.32026 1.35962 1.36730 1.38773 1.39658 Alpha virt. eigenvalues -- 1.41846 1.43341 1.45404 1.47593 1.69905 Alpha virt. eigenvalues -- 1.74771 1.91703 1.98858 2.25098 2.48699 Alpha virt. eigenvalues -- 2.68763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.676427 0.234965 -0.075890 0.150750 0.365371 0.372712 2 C 0.234965 5.704541 0.007814 -0.078198 -0.039835 -0.033961 3 C -0.075890 0.007814 5.658918 0.256400 0.002321 0.001456 4 C 0.150750 -0.078198 0.256400 5.700399 -0.041104 -0.062787 5 H 0.365371 -0.039835 0.002321 -0.041104 0.492763 -0.020553 6 H 0.372712 -0.033961 0.001456 -0.062787 -0.020553 0.542630 7 H -0.036622 0.002159 -0.039575 0.356523 -0.003667 0.001569 8 H -0.051959 0.002101 -0.040262 0.369910 0.000164 0.002005 9 H 0.005699 0.000386 0.312011 -0.073919 -0.000039 -0.000058 10 H -0.082363 0.318977 0.000153 0.006887 0.000969 -0.007885 11 C -0.003473 -0.019144 0.064360 -0.018352 0.000192 -0.000941 12 H 0.000052 0.000715 -0.018935 0.000482 0.000001 0.000002 13 H 0.000907 0.001184 -0.030243 -0.000094 0.000002 0.000064 14 C -0.009565 0.024163 -0.033796 -0.007621 0.001559 -0.001680 15 H 0.000290 -0.005587 0.000677 0.000027 -0.000002 -0.000050 16 H -0.002576 -0.003258 0.000562 0.000157 0.000042 0.001255 7 8 9 10 11 12 1 C -0.036622 -0.051959 0.005699 -0.082363 -0.003473 0.000052 2 C 0.002159 0.002101 0.000386 0.318977 -0.019144 0.000715 3 C -0.039575 -0.040262 0.312011 0.000153 0.064360 -0.018935 4 C 0.356523 0.369910 -0.073919 0.006887 -0.018352 0.000482 5 H -0.003667 0.000164 -0.000039 0.000969 0.000192 0.000001 6 H 0.001569 0.002005 -0.000058 -0.007885 -0.000941 0.000002 7 H 0.474092 -0.016875 0.000290 -0.000068 0.001153 -0.000011 8 H -0.016875 0.516712 -0.005909 -0.000077 0.000667 -0.000026 9 H 0.000290 -0.005909 0.606667 -0.000006 -0.016465 0.000440 10 H -0.000068 -0.000077 -0.000006 0.641821 0.001344 -0.000020 11 C 0.001153 0.000667 -0.016465 0.001344 5.278696 0.395319 12 H -0.000011 -0.000026 0.000440 -0.000020 0.395319 0.416264 13 H 0.000027 -0.001106 0.005093 -0.000050 0.366075 -0.017933 14 C 0.000168 -0.001478 0.001616 -0.014269 0.418525 -0.038082 15 H -0.000001 0.000003 -0.000011 -0.000521 -0.045052 -0.002116 16 H -0.000005 0.000190 -0.000050 0.000019 -0.052773 0.001874 13 14 15 16 1 C 0.000907 -0.009565 0.000290 -0.002576 2 C 0.001184 0.024163 -0.005587 -0.003258 3 C -0.030243 -0.033796 0.000677 0.000562 4 C -0.000094 -0.007621 0.000027 0.000157 5 H 0.000002 0.001559 -0.000002 0.000042 6 H 0.000064 -0.001680 -0.000050 0.001255 7 H 0.000027 0.000168 -0.000001 -0.000005 8 H -0.001106 -0.001478 0.000003 0.000190 9 H 0.005093 0.001616 -0.000011 -0.000050 10 H -0.000050 -0.014269 -0.000521 0.000019 11 C 0.366075 0.418525 -0.045052 -0.052773 12 H -0.017933 -0.038082 -0.002116 0.001874 13 H 0.504129 -0.052920 0.001876 -0.001554 14 C -0.052920 5.463522 0.394627 0.389817 15 H 0.001876 0.394627 0.423337 -0.021169 16 H -0.001554 0.389817 -0.021169 0.469928 Mulliken atomic charges: 1 1 C -0.544724 2 C -0.117022 3 C -0.065971 4 C -0.559460 5 H 0.241815 6 H 0.206224 7 H 0.260846 8 H 0.225938 9 H 0.164254 10 H 0.135091 11 C -0.370132 12 H 0.261973 13 H 0.224543 14 C -0.534586 15 H 0.253671 16 H 0.217541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096686 2 C 0.018069 3 C 0.098283 4 C -0.072676 11 C 0.116383 14 C -0.063374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 621.4296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0160 Y= 1.3799 Z= 2.6973 Tot= 3.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4648 YY= -36.3495 ZZ= -43.9689 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4629 YY= 2.5783 ZZ= -5.0412 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8052 YYY= 3.4349 ZZZ= 11.5354 XYY= -0.8233 XXY= 1.6014 XXZ= -6.3787 XZZ= -0.6901 YZZ= 2.8096 YYZ= 3.0999 XYZ= 0.4441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3204 YYYY= -324.5924 ZZZZ= -111.7067 XXXY= 1.2250 XXXZ= -7.8655 YYYX= -2.1211 YYYZ= -0.4702 ZZZX= -1.9670 ZZZY= -5.9598 XXYY= -118.3249 XXZZ= -86.6798 YYZZ= -77.0466 XXYZ= 0.2659 YYXZ= 3.6352 ZZXY= 0.1255 N-N= 2.221445573490D+02 E-N=-9.821062207443D+02 KE= 2.310498889753D+02 1|1|UNPC-CH-LAPTOP-16|FTS|RHF|3-21G|C6H10|SL307|15-Dec-2009|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,-0.4916671731,1.011679912,1.0576650816|C,1.0080876465,0.98527 63125,0.854320357|C,-0.0905892768,3.5410409759,1.1685802515|C,-1.08899 30891,2.4356540571,1.0967777982|H,-0.8681538233,0.4935579503,0.1700402 001|H,-0.8544320329,0.4376325969,1.9077623686|H,-1.5846348971,2.656239 0638,0.142740889|H,-1.8784184282,2.4965413672,1.8446111172|H,-0.608897 4664,4.4784519529,1.4137434685|H,1.337308822,-0.0248701836,1.15046269| C,1.3704127683,3.2259365521,2.5668764185|H,2.1180282062,3.8639365509,2 .1484257504|H,0.5948188378,3.7206700429,3.1452585595|C,1.6281463961,1. 9122066026,2.7808160683|H,2.5966003525,1.5101582589,2.5637255806|H,0.9 761946875,1.3179691876,3.392562261||Version=IA32W-G09RevA.02|State=1-A |HF=-231.3911147|RMSD=6.898e-009|RMSF=5.960e-006|Dipole=-1.0527834,0.1 465822,0.6714215|Quadrupole=-0.0405528,1.8429176,-1.8023648,-0.5143676 ,2.6302246,0.6528541|PG=C01 [X(C6H10)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 16:17:04 2009. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year\Comp labs\Module 3\Diels-Alder\(ii).chk Charge = 0 Multiplicity = 1 C,0,-0.4916671731,1.011679912,1.0576650816 C,0,1.0080876465,0.9852763125,0.854320357 C,0,-0.0905892768,3.5410409759,1.1685802515 C,0,-1.0889930891,2.4356540571,1.0967777982 H,0,-0.8681538233,0.4935579503,0.1700402001 H,0,-0.8544320329,0.4376325969,1.9077623686 H,0,-1.5846348971,2.6562390638,0.142740889 H,0,-1.8784184282,2.4965413672,1.8446111172 H,0,-0.6088974664,4.4784519529,1.4137434685 H,0,1.337308822,-0.0248701836,1.15046269 C,0,1.3704127683,3.2259365521,2.5668764185 H,0,2.1180282062,3.8639365509,2.1484257504 H,0,0.5948188378,3.7206700429,3.1452585595 C,0,1.6281463961,1.9122066026,2.7808160683 H,0,2.5966003525,1.5101582589,2.5637255806 H,0,0.9761946875,1.3179691876,3.392562261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5447 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1029 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.226 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4913 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0467 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0682 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3558 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.7418 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 102.9203 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 115.2203 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.8986 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.7345 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6153 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 106.0006 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 98.7696 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 93.7759 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.1044 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.3712 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 108.3976 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 115.1915 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 109.7496 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 110.4395 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 101.2581 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 114.2539 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 104.9699 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 98.0486 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 77.5288 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 113.1221 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.856 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.4982 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.5286 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 102.3557 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 85.4186 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 95.3658 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.2486 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.7215 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.1905 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 163.1088 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 66.5885 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -79.25 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -175.7703 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 35.1633 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -61.3571 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -10.1646 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 103.2956 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -141.4462 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -124.2919 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) -10.8316 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 104.4265 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 120.5525 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -125.9872 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) -10.7291 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,11) -77.0301 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 162.9833 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 46.0531 calculate D2E/DX2 analytically ! ! D19 D(10,2,14,11) 176.1301 calculate D2E/DX2 analytically ! ! D20 D(10,2,14,15) 56.1435 calculate D2E/DX2 analytically ! ! D21 D(10,2,14,16) -60.7867 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -167.6152 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 74.0654 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -38.1793 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -46.7154 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -165.0348 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 82.7205 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,12) 157.0366 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,13) -88.1402 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,14) 28.8875 calculate D2E/DX2 analytically ! ! D31 D(9,3,11,12) -81.6658 calculate D2E/DX2 analytically ! ! D32 D(9,3,11,13) 33.1574 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,14) 150.1851 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,2) 25.6223 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 117.5182 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -78.3548 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -89.7303 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 2.1656 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 166.2926 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 114.0178 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -154.0863 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 10.0406 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 -0.491667 1.011680 1.057665 2 6 0 1.008088 0.985276 0.854320 3 6 0 -0.090589 3.541041 1.168580 4 6 0 -1.088993 2.435654 1.096778 5 1 0 -0.868154 0.493558 0.170040 6 1 0 -0.854432 0.437633 1.907762 7 1 0 -1.584635 2.656239 0.142741 8 1 0 -1.878418 2.496541 1.844611 9 1 0 -0.608897 4.478452 1.413743 10 1 0 1.337309 -0.024870 1.150463 11 6 0 1.370413 3.225937 2.566876 12 1 0 2.118028 3.863937 2.148426 13 1 0 0.594819 3.720670 3.145259 14 6 0 1.628146 1.912207 2.780816 15 1 0 2.596600 1.510158 2.563726 16 1 0 0.976195 1.317969 3.392562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513708 0.000000 3 C 2.563364 2.799604 0.000000 4 C 1.544678 2.561275 1.491257 0.000000 5 H 1.094564 2.056771 3.299824 2.163180 0.000000 6 H 1.088023 2.208763 3.280395 2.169056 1.738676 7 H 2.176290 3.165545 2.016778 1.097499 2.278438 8 H 2.178802 3.405366 2.178148 1.089107 2.799422 9 H 3.486982 3.889714 1.098857 2.122259 4.182510 10 H 2.104329 1.102943 3.841216 3.456010 2.468615 11 C 3.263126 2.843358 2.046717 2.972274 4.268711 12 H 4.016919 3.345648 2.437694 3.664825 4.918409 13 H 3.588471 3.591875 2.099835 2.946653 4.626712 14 C 2.876423 2.225996 2.864692 3.239264 3.880751 15 H 3.471901 2.391849 3.645806 4.073337 4.332174 16 H 2.774919 2.560151 3.320568 3.284029 3.803409 6 7 8 9 10 6 H 0.000000 7 H 2.927578 0.000000 8 H 2.300357 1.734409 0.000000 9 H 4.078304 2.426514 2.392760 0.000000 10 H 2.364559 4.091651 4.144908 4.912937 0.000000 11 C 3.627534 3.864362 3.407138 2.610781 3.546134 12 H 4.542356 4.380756 4.234815 2.890244 4.090021 13 H 3.796058 3.859811 3.050750 2.240828 4.308082 14 C 3.016585 4.223149 3.676129 3.668633 2.548510 15 H 3.672904 4.965621 4.638520 4.517570 2.437097 16 H 2.516112 4.348581 3.454562 4.051776 2.638301 11 12 13 14 15 11 C 0.000000 12 H 1.068211 0.000000 13 H 1.086661 1.826025 0.000000 14 C 1.355759 2.109301 2.114503 0.000000 15 H 2.108896 2.437576 3.038367 1.070829 0.000000 16 H 2.116011 3.055096 2.445318 1.073495 1.830197 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 -1.306831 -0.778567 0.213264 2 6 0 -0.263649 -1.362361 -0.715319 3 6 0 -0.193437 1.425890 -0.473434 4 6 0 -1.332114 0.765837 0.227701 5 1 0 -2.246208 -1.144547 -0.212999 6 1 0 -1.281925 -1.155148 1.233735 7 1 0 -2.184931 1.128294 -0.360375 8 1 0 -1.509772 1.133895 1.237218 9 1 0 -0.184720 2.494633 -0.218092 10 1 0 -0.138301 -2.414385 -0.408698 11 6 0 1.629217 0.631005 0.011478 12 1 0 2.162767 0.936404 -0.862095 13 1 0 1.494653 1.392443 0.774982 14 6 0 1.564350 -0.678824 0.355314 15 1 0 2.077443 -1.415733 -0.228102 16 1 0 1.225776 -0.973734 1.330398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890756 3.3888519 2.2407660 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 222.1445573490 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: H:\3rd year\Comp labs\Module 3\Die ls-Alder\(ii).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) = -231.391114728 A.U. after 1 cycles Convg = 0.5218D-09 -V/T = 2.0015 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= 3.63D+01 4.48D+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= 3.10D+00 5.95D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 8.72D-01 4.68D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.33D-02 8.81D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-03 1.55D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.42D-04 6.23D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-05 8.39D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.12D-07 1.34D-04. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-09 1.35D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.31D-11 2.12D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.15D-13 2.50D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-14 4.08D-08. Inverted reduced A of dimension 34 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= 5.47D-02 7.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.87D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-07 9.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-09 7.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-11 5.65D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-14 3.40D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-16 1.96D-09. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 72.43 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 -- -11.21353 -11.20006 -11.17929 -11.16683 -11.16428 Alpha occ. eigenvalues -- -11.15790 -1.09005 -1.03584 -0.96890 -0.82128 Alpha occ. eigenvalues -- -0.80489 -0.70881 -0.65263 -0.63390 -0.61359 Alpha occ. eigenvalues -- -0.58356 -0.52814 -0.50947 -0.49591 -0.47224 Alpha occ. eigenvalues -- -0.42555 -0.30584 -0.27500 Alpha virt. eigenvalues -- 0.05677 0.17111 0.24172 0.28034 0.28783 Alpha virt. eigenvalues -- 0.30292 0.31209 0.32666 0.34452 0.36777 Alpha virt. eigenvalues -- 0.37912 0.40702 0.41266 0.44964 0.45576 Alpha virt. eigenvalues -- 0.53033 0.57116 0.83596 0.87931 0.96331 Alpha virt. eigenvalues -- 0.98462 1.00974 1.01713 1.04011 1.05781 Alpha virt. eigenvalues -- 1.07155 1.09433 1.11913 1.13217 1.17328 Alpha virt. eigenvalues -- 1.18898 1.20756 1.27181 1.29543 1.31933 Alpha virt. eigenvalues -- 1.32026 1.35962 1.36730 1.38773 1.39658 Alpha virt. eigenvalues -- 1.41846 1.43341 1.45404 1.47593 1.69905 Alpha virt. eigenvalues -- 1.74771 1.91703 1.98858 2.25098 2.48699 Alpha virt. eigenvalues -- 2.68763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.676427 0.234965 -0.075890 0.150750 0.365371 0.372712 2 C 0.234965 5.704541 0.007814 -0.078198 -0.039835 -0.033961 3 C -0.075890 0.007814 5.658918 0.256400 0.002321 0.001456 4 C 0.150750 -0.078198 0.256400 5.700399 -0.041104 -0.062787 5 H 0.365371 -0.039835 0.002321 -0.041104 0.492763 -0.020553 6 H 0.372712 -0.033961 0.001456 -0.062787 -0.020553 0.542630 7 H -0.036622 0.002159 -0.039575 0.356523 -0.003667 0.001569 8 H -0.051959 0.002101 -0.040262 0.369910 0.000164 0.002005 9 H 0.005699 0.000386 0.312011 -0.073919 -0.000039 -0.000058 10 H -0.082363 0.318977 0.000153 0.006887 0.000969 -0.007885 11 C -0.003473 -0.019144 0.064360 -0.018352 0.000192 -0.000941 12 H 0.000052 0.000715 -0.018935 0.000482 0.000001 0.000002 13 H 0.000907 0.001184 -0.030243 -0.000094 0.000002 0.000064 14 C -0.009565 0.024163 -0.033796 -0.007621 0.001559 -0.001680 15 H 0.000290 -0.005587 0.000677 0.000027 -0.000002 -0.000050 16 H -0.002576 -0.003258 0.000562 0.000157 0.000042 0.001255 7 8 9 10 11 12 1 C -0.036622 -0.051959 0.005699 -0.082363 -0.003473 0.000052 2 C 0.002159 0.002101 0.000386 0.318977 -0.019144 0.000715 3 C -0.039575 -0.040262 0.312011 0.000153 0.064360 -0.018935 4 C 0.356523 0.369910 -0.073919 0.006887 -0.018352 0.000482 5 H -0.003667 0.000164 -0.000039 0.000969 0.000192 0.000001 6 H 0.001569 0.002005 -0.000058 -0.007885 -0.000941 0.000002 7 H 0.474092 -0.016875 0.000290 -0.000068 0.001153 -0.000011 8 H -0.016875 0.516712 -0.005909 -0.000077 0.000667 -0.000026 9 H 0.000290 -0.005909 0.606667 -0.000006 -0.016465 0.000440 10 H -0.000068 -0.000077 -0.000006 0.641821 0.001344 -0.000020 11 C 0.001153 0.000667 -0.016465 0.001344 5.278696 0.395319 12 H -0.000011 -0.000026 0.000440 -0.000020 0.395319 0.416264 13 H 0.000027 -0.001106 0.005093 -0.000050 0.366075 -0.017933 14 C 0.000168 -0.001478 0.001616 -0.014269 0.418525 -0.038082 15 H -0.000001 0.000003 -0.000011 -0.000521 -0.045052 -0.002116 16 H -0.000005 0.000190 -0.000050 0.000019 -0.052773 0.001874 13 14 15 16 1 C 0.000907 -0.009565 0.000290 -0.002576 2 C 0.001184 0.024163 -0.005587 -0.003258 3 C -0.030243 -0.033796 0.000677 0.000562 4 C -0.000094 -0.007621 0.000027 0.000157 5 H 0.000002 0.001559 -0.000002 0.000042 6 H 0.000064 -0.001680 -0.000050 0.001255 7 H 0.000027 0.000168 -0.000001 -0.000005 8 H -0.001106 -0.001478 0.000003 0.000190 9 H 0.005093 0.001616 -0.000011 -0.000050 10 H -0.000050 -0.014269 -0.000521 0.000019 11 C 0.366075 0.418525 -0.045052 -0.052773 12 H -0.017933 -0.038082 -0.002116 0.001874 13 H 0.504129 -0.052920 0.001876 -0.001554 14 C -0.052920 5.463522 0.394627 0.389817 15 H 0.001876 0.394627 0.423337 -0.021169 16 H -0.001554 0.389817 -0.021169 0.469928 Mulliken atomic charges: 1 1 C -0.544724 2 C -0.117022 3 C -0.065971 4 C -0.559460 5 H 0.241815 6 H 0.206224 7 H 0.260846 8 H 0.225938 9 H 0.164254 10 H 0.135091 11 C -0.370132 12 H 0.261973 13 H 0.224543 14 C -0.534586 15 H 0.253671 16 H 0.217541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096686 2 C 0.018069 3 C 0.098283 4 C -0.072676 11 C 0.116383 14 C -0.063374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.018127 2 C 0.088774 3 C -0.050664 4 C 0.013144 5 H 0.037212 6 H -0.026005 7 H 0.050145 8 H 0.022916 9 H 0.037784 10 H -0.005322 11 C 0.251993 12 H 0.049424 13 H 0.001290 14 C -0.575373 15 H 0.084383 16 H 0.038424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006920 2 C 0.083453 3 C -0.012880 4 C 0.086205 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.302708 12 H 0.000000 13 H 0.000000 14 C -0.452566 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 621.4296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0160 Y= 1.3799 Z= 2.6973 Tot= 3.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4648 YY= -36.3495 ZZ= -43.9689 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4629 YY= 2.5783 ZZ= -5.0412 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8052 YYY= 3.4349 ZZZ= 11.5354 XYY= -0.8233 XXY= 1.6014 XXZ= -6.3787 XZZ= -0.6901 YZZ= 2.8096 YYZ= 3.0999 XYZ= 0.4441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3204 YYYY= -324.5924 ZZZZ= -111.7067 XXXY= 1.2250 XXXZ= -7.8655 YYYX= -2.1211 YYYZ= -0.4702 ZZZX= -1.9670 ZZZY= -5.9598 XXYY= -118.3249 XXZZ= -86.6798 YYZZ= -77.0466 XXYZ= 0.2659 YYXZ= 3.6352 ZZXY= 0.1255 N-N= 2.221445573490D+02 E-N=-9.821062207513D+02 KE= 2.310498889697D+02 Exact polarizability: 70.055 -5.191 97.595 3.845 -5.034 49.635 Approx polarizability: 59.436 -4.504 78.663 3.378 -4.433 47.110 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 --- -609.8425 -2.0028 -1.8167 -0.9498 -0.0008 -0.0002 Low frequencies --- -0.0001 57.8227 147.2318 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.3496884 103.7862958 14.4413067 Diagonal vibrational hyperpolarizability: -110.6137100 767.2837116 38.3257386 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 -- -609.8425 57.8227 147.2318 Red. masses -- 5.8637 1.8888 1.8765 Frc consts -- 1.2849 0.0037 0.0240 IR Inten -- 292.5651 4.8336 11.7727 Raman Activ -- 368.7534 3.9017 6.8421 Depolar (P) -- 0.1872 0.7191 0.4811 Depolar (U) -- 0.3153 0.8366 0.6497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.03 0.09 0.05 -0.01 0.02 2 6 0.21 0.13 0.14 0.01 0.02 0.05 0.01 0.04 -0.06 3 6 0.27 -0.21 0.20 -0.02 0.04 0.03 0.01 0.05 0.15 4 6 0.03 0.00 -0.05 -0.10 0.03 -0.12 -0.06 -0.02 -0.05 5 1 0.00 0.06 -0.03 0.03 -0.12 0.27 0.03 -0.10 0.15 6 1 -0.07 -0.01 0.02 0.21 0.18 0.14 0.20 0.04 0.03 7 1 0.04 0.00 -0.03 0.02 -0.14 -0.41 0.07 -0.12 -0.31 8 1 0.07 0.12 -0.07 -0.40 0.16 -0.22 -0.36 0.02 -0.12 9 1 0.05 -0.04 -0.57 -0.05 0.04 0.02 -0.02 0.04 0.21 10 1 -0.05 0.01 -0.19 0.03 0.03 0.08 0.06 0.04 -0.09 11 6 -0.31 0.12 -0.12 0.01 -0.03 0.09 0.03 -0.06 -0.14 12 1 0.05 0.10 0.08 0.01 0.14 0.16 -0.11 -0.27 -0.30 13 1 0.21 0.02 0.12 -0.08 -0.15 0.20 0.31 0.09 -0.23 14 6 -0.24 -0.06 -0.13 0.06 -0.09 -0.13 -0.05 0.01 0.11 15 1 0.24 0.10 0.09 0.10 0.04 -0.25 -0.19 -0.14 0.18 16 1 0.02 0.00 -0.02 0.12 -0.26 -0.16 0.06 0.22 0.21 4 5 6 A A A Frequencies -- 237.1730 255.6339 352.2643 Red. masses -- 3.1380 2.7856 4.2854 Frc consts -- 0.1040 0.1073 0.3133 IR Inten -- 8.6521 21.1105 14.9855 Raman Activ -- 21.1489 18.6514 28.6984 Depolar (P) -- 0.3028 0.7470 0.7493 Depolar (U) -- 0.4649 0.8552 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.07 -0.07 0.03 -0.09 -0.14 0.02 0.03 2 6 0.12 0.18 -0.10 0.21 0.07 0.18 -0.07 0.28 -0.07 3 6 -0.13 0.02 -0.17 -0.13 0.07 0.02 0.01 -0.27 -0.03 4 6 0.02 0.02 0.06 -0.09 0.03 0.03 -0.13 0.00 0.03 5 1 0.14 -0.07 0.24 0.09 0.06 -0.49 -0.11 -0.01 -0.01 6 1 0.39 0.01 0.06 -0.46 -0.04 -0.11 -0.09 -0.08 -0.01 7 1 -0.14 -0.07 0.24 -0.15 0.10 0.16 -0.08 0.02 -0.03 8 1 0.23 0.07 0.08 0.02 -0.04 0.08 -0.09 0.12 -0.01 9 1 -0.21 0.07 -0.37 -0.16 0.07 0.02 0.03 -0.19 -0.38 10 1 0.12 0.13 -0.27 0.20 0.09 0.25 -0.10 0.18 -0.38 11 6 -0.06 -0.11 0.05 0.09 -0.09 -0.06 0.04 -0.01 -0.01 12 1 -0.04 -0.15 0.05 -0.07 -0.14 -0.17 -0.07 -0.02 -0.08 13 1 -0.14 -0.07 -0.01 0.20 -0.06 -0.09 0.09 0.03 -0.03 14 6 -0.13 -0.11 0.07 0.01 -0.09 -0.05 0.29 -0.01 0.11 15 1 -0.06 -0.11 0.14 -0.02 -0.10 -0.06 0.26 0.01 0.07 16 1 -0.17 -0.07 0.06 0.17 -0.04 0.02 0.40 -0.02 0.14 7 8 9 A A A Frequencies -- 387.4317 602.9466 670.2428 Red. masses -- 3.5180 1.1620 2.1154 Frc consts -- 0.3111 0.2489 0.5599 IR Inten -- 12.0856 74.8824 10.6062 Raman Activ -- 63.0049 35.3674 13.2136 Depolar (P) -- 0.7277 0.4048 0.2769 Depolar (U) -- 0.8424 0.5763 0.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.06 -0.02 -0.01 0.03 -0.03 -0.10 0.08 2 6 0.02 -0.11 -0.04 0.02 0.06 0.01 -0.07 0.10 0.05 3 6 -0.01 0.10 0.06 0.01 -0.01 -0.01 0.00 0.12 -0.04 4 6 0.02 0.09 0.01 -0.01 -0.01 0.04 0.19 -0.09 -0.01 5 1 0.06 0.10 -0.08 0.01 -0.03 -0.03 0.02 0.16 -0.29 6 1 0.01 0.08 -0.06 -0.06 -0.03 0.02 -0.41 -0.23 0.04 7 1 0.01 0.12 0.05 0.08 -0.04 -0.13 0.32 -0.23 -0.33 8 1 0.02 0.00 0.05 -0.17 0.00 0.00 -0.17 0.07 -0.14 9 1 0.12 0.10 0.01 0.20 -0.07 0.26 -0.32 0.14 -0.09 10 1 0.04 -0.03 0.22 0.10 0.06 0.02 0.10 0.05 -0.25 11 6 -0.32 -0.10 -0.09 0.02 -0.03 -0.07 -0.05 -0.02 0.00 12 1 -0.33 -0.02 -0.06 0.30 0.04 0.13 -0.12 -0.03 -0.04 13 1 -0.50 -0.09 -0.10 -0.45 -0.03 -0.14 -0.06 0.00 -0.02 14 6 0.22 -0.07 0.10 0.00 0.01 -0.02 0.02 -0.01 0.01 15 1 0.41 0.03 0.13 0.30 -0.03 0.29 -0.03 0.02 -0.08 16 1 0.24 -0.13 0.09 -0.50 0.07 -0.18 0.13 -0.06 0.04 10 11 12 A A A Frequencies -- 706.0874 742.8778 832.7114 Red. masses -- 1.7596 1.3443 1.2502 Frc consts -- 0.5169 0.4371 0.5108 IR Inten -- 9.2725 355.6847 23.6736 Raman Activ -- 10.4457 12.2663 165.5253 Depolar (P) -- 0.3618 0.3312 0.2938 Depolar (U) -- 0.5313 0.4976 0.4542 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 -0.02 0.04 0.04 -0.02 -0.06 -0.01 0.01 2 6 0.01 -0.07 -0.02 0.02 0.07 0.06 0.03 -0.01 -0.08 3 6 -0.08 -0.10 0.02 0.01 -0.06 -0.08 0.01 -0.06 0.01 4 6 0.01 0.06 0.13 0.02 -0.03 0.00 0.04 0.03 0.05 5 1 0.19 0.22 -0.33 0.10 -0.08 -0.06 -0.10 0.07 0.05 6 1 -0.20 -0.12 -0.09 0.02 0.03 -0.02 0.02 0.00 0.01 7 1 0.22 -0.14 -0.33 0.05 -0.04 -0.06 0.18 0.11 -0.14 8 1 -0.47 0.17 -0.01 -0.01 -0.07 0.00 -0.13 0.07 0.00 9 1 0.03 -0.04 -0.29 0.43 -0.23 0.64 0.05 -0.03 -0.13 10 1 -0.35 -0.14 -0.08 -0.10 0.03 -0.04 0.66 0.23 0.46 11 6 0.03 0.01 0.01 -0.07 -0.01 0.02 -0.01 -0.01 0.02 12 1 -0.03 0.01 -0.02 -0.28 -0.03 -0.11 -0.12 -0.03 -0.05 13 1 -0.01 0.03 -0.01 -0.04 -0.03 0.03 -0.08 0.03 -0.03 14 6 -0.02 0.02 -0.01 -0.01 0.03 0.00 -0.02 0.03 0.00 15 1 -0.08 0.00 -0.04 -0.33 0.00 -0.24 -0.26 0.03 -0.21 16 1 -0.06 0.01 -0.03 0.10 -0.05 0.02 -0.02 -0.07 -0.04 13 14 15 A A A Frequencies -- 866.1227 902.1576 953.5652 Red. masses -- 2.7446 1.8073 1.0365 Frc consts -- 1.2131 0.8667 0.5553 IR Inten -- 43.1248 14.0532 12.5606 Raman Activ -- 55.4456 76.8979 5.6446 Depolar (P) -- 0.2096 0.5902 0.4561 Depolar (U) -- 0.3466 0.7423 0.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 -0.09 0.16 -0.03 0.07 0.00 -0.01 0.01 2 6 -0.11 0.08 0.05 -0.13 0.02 -0.01 0.00 0.00 -0.01 3 6 -0.10 -0.10 0.10 0.08 0.00 0.03 0.00 0.00 0.00 4 6 0.11 -0.18 -0.09 -0.11 0.02 -0.06 0.00 0.01 0.00 5 1 0.05 0.13 0.03 0.38 -0.05 -0.48 0.00 0.02 -0.03 6 1 0.14 0.28 -0.06 -0.34 -0.10 0.05 -0.02 -0.02 0.00 7 1 0.11 0.03 0.04 -0.30 -0.09 0.20 0.00 0.00 0.00 8 1 0.17 -0.29 -0.04 0.15 -0.04 0.01 0.00 0.02 -0.01 9 1 -0.50 -0.08 0.01 0.10 0.03 -0.13 0.03 0.00 -0.02 10 1 0.02 0.23 0.48 0.31 0.13 0.13 0.06 0.02 0.02 11 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 12 1 0.08 0.06 0.05 0.06 -0.01 0.03 0.01 0.45 0.13 13 1 -0.08 -0.02 -0.02 0.03 0.00 0.01 -0.16 -0.37 0.30 14 6 0.00 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 15 1 0.07 -0.04 0.10 -0.18 -0.03 -0.10 -0.24 -0.33 0.18 16 1 -0.13 0.05 -0.03 -0.21 -0.05 -0.09 0.24 0.47 0.21 16 17 18 A A A Frequencies -- 1027.8421 1069.3518 1111.6202 Red. masses -- 1.9373 1.2843 2.7656 Frc consts -- 1.2059 0.8653 2.0135 IR Inten -- 12.9524 144.0345 8.2640 Raman Activ -- 8.6833 27.0849 12.8533 Depolar (P) -- 0.6301 0.7442 0.6506 Depolar (U) -- 0.7731 0.8534 0.7883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.16 0.04 -0.01 -0.02 -0.06 0.17 0.09 2 6 0.07 -0.07 -0.12 -0.07 0.01 -0.01 0.10 -0.03 -0.12 3 6 -0.09 -0.07 0.04 0.00 0.00 -0.03 0.15 0.07 -0.10 4 6 0.04 0.03 -0.11 -0.01 0.00 0.03 -0.10 -0.19 0.08 5 1 0.02 0.28 -0.14 0.04 0.02 -0.07 -0.02 0.21 -0.06 6 1 -0.42 0.14 0.19 0.01 -0.05 -0.03 -0.14 -0.08 -0.01 7 1 -0.05 0.10 0.06 -0.01 -0.07 -0.02 -0.17 -0.43 0.05 8 1 0.31 0.26 -0.14 -0.07 -0.03 0.02 -0.13 -0.03 0.01 9 1 -0.10 -0.17 0.44 0.20 -0.03 0.10 -0.22 0.04 0.13 10 1 0.13 -0.10 -0.24 0.17 0.10 0.17 -0.26 0.05 0.39 11 6 0.01 0.01 0.01 0.03 0.00 0.03 -0.04 0.00 -0.04 12 1 -0.08 0.01 -0.04 0.06 -0.09 0.01 0.34 -0.04 0.18 13 1 0.07 0.02 0.00 -0.05 0.08 -0.07 0.05 -0.04 0.03 14 6 -0.02 0.00 -0.01 -0.11 -0.02 -0.03 0.00 0.00 0.03 15 1 0.21 0.05 0.12 0.53 0.24 0.19 -0.14 0.04 -0.15 16 1 0.04 0.03 0.02 0.62 0.03 0.24 0.20 -0.06 0.08 19 20 21 A A A Frequencies -- 1151.0057 1181.9075 1222.7601 Red. masses -- 1.1428 1.2826 1.0917 Frc consts -- 0.8920 1.0556 0.9617 IR Inten -- 10.6566 9.7198 6.5537 Raman Activ -- 21.4870 220.4311 5.7917 Depolar (P) -- 0.2481 0.2689 0.3132 Depolar (U) -- 0.3976 0.4238 0.4770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.03 0.00 0.04 -0.01 2 6 0.01 0.00 0.02 0.03 0.00 -0.01 0.01 -0.02 0.02 3 6 -0.04 -0.02 0.04 0.08 0.00 0.03 -0.03 0.02 0.02 4 6 0.01 0.03 -0.02 -0.03 -0.03 -0.02 0.01 -0.05 -0.02 5 1 0.02 -0.04 0.00 0.08 -0.13 -0.04 -0.20 0.40 0.16 6 1 -0.01 0.07 0.03 -0.05 0.06 0.04 -0.11 0.19 0.06 7 1 0.04 0.17 0.01 0.02 0.17 0.04 -0.18 -0.32 0.10 8 1 0.06 0.00 0.00 0.04 -0.10 0.02 -0.12 -0.32 0.06 9 1 -0.04 -0.01 -0.01 -0.13 0.06 -0.16 0.47 0.06 -0.26 10 1 -0.02 -0.06 -0.18 -0.19 -0.05 -0.06 0.24 -0.06 -0.29 11 6 0.00 -0.02 -0.06 0.09 -0.03 0.04 0.02 0.00 0.00 12 1 0.57 -0.05 0.27 -0.48 0.09 -0.26 -0.04 0.01 -0.03 13 1 -0.35 0.04 -0.17 -0.66 0.11 -0.22 -0.08 0.01 -0.02 14 6 -0.02 0.02 0.05 -0.04 0.02 -0.02 0.00 0.00 0.00 15 1 -0.28 0.14 -0.33 -0.04 0.05 -0.05 -0.05 -0.01 -0.03 16 1 0.32 -0.16 0.11 0.08 0.03 0.03 -0.01 -0.02 -0.01 22 23 24 A A A Frequencies -- 1270.9011 1298.8034 1362.2272 Red. masses -- 1.2572 1.2240 1.1617 Frc consts -- 1.1964 1.2166 1.2701 IR Inten -- 70.7814 22.5268 5.0442 Raman Activ -- 13.6978 14.9728 3.0534 Depolar (P) -- 0.7500 0.6903 0.5054 Depolar (U) -- 0.8571 0.8168 0.6714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.04 0.00 -0.07 0.05 -0.04 0.05 2 6 -0.02 -0.04 0.03 -0.02 -0.02 0.06 0.02 0.02 0.01 3 6 0.06 0.00 -0.06 0.06 -0.03 -0.01 0.00 0.00 -0.02 4 6 -0.06 -0.02 0.06 -0.04 0.04 0.02 -0.05 0.00 -0.05 5 1 0.06 -0.11 0.02 -0.20 0.41 0.14 -0.17 0.56 0.07 6 1 -0.13 0.35 0.11 0.14 -0.21 -0.15 0.07 -0.41 -0.09 7 1 0.19 0.38 -0.07 -0.17 -0.32 0.02 0.13 0.51 -0.03 8 1 -0.19 -0.26 0.12 0.11 0.34 -0.06 -0.11 -0.35 0.07 9 1 -0.32 -0.02 0.09 -0.42 -0.07 0.26 -0.02 -0.01 0.04 10 1 0.40 -0.09 -0.43 0.25 -0.03 -0.19 -0.15 0.02 0.11 11 6 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 12 1 0.02 -0.04 0.02 -0.07 0.05 -0.04 0.02 -0.07 0.01 13 1 0.14 -0.06 0.09 -0.19 0.05 -0.09 0.02 0.01 0.00 14 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 15 1 0.06 0.01 0.04 -0.05 -0.01 -0.03 -0.01 -0.03 0.02 16 1 0.01 0.04 0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 1392.9643 1417.2523 1493.5135 Red. masses -- 1.3761 1.7616 1.4062 Frc consts -- 1.5732 2.0848 1.8481 IR Inten -- 3.1043 26.1449 6.3157 Raman Activ -- 9.1559 136.2897 17.2478 Depolar (P) -- 0.2988 0.1735 0.7149 Depolar (U) -- 0.4602 0.2957 0.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.08 0.00 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.03 -0.03 3 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.05 -0.02 4 6 0.00 0.00 0.01 -0.01 -0.01 0.02 0.06 0.14 -0.02 5 1 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.06 0.01 0.07 6 1 -0.02 0.07 0.02 -0.06 0.07 0.04 -0.21 0.30 0.15 7 1 0.00 -0.02 0.00 0.07 0.11 -0.04 -0.20 -0.33 0.10 8 1 0.00 0.03 0.00 -0.05 -0.04 0.02 -0.30 -0.52 0.17 9 1 0.02 0.00 0.03 0.06 -0.02 0.09 -0.36 -0.07 0.17 10 1 0.04 0.00 -0.01 0.02 0.03 0.07 -0.22 0.05 0.20 11 6 -0.05 0.06 0.10 0.04 0.15 -0.07 0.00 0.00 0.00 12 1 0.16 -0.29 0.09 -0.10 0.63 -0.02 0.01 -0.01 0.00 13 1 -0.08 0.52 -0.37 0.03 0.27 -0.16 -0.02 0.00 -0.01 14 6 0.05 -0.07 -0.09 -0.03 -0.17 0.09 0.00 0.00 0.00 15 1 -0.22 -0.47 0.17 -0.05 -0.23 0.12 0.00 0.01 -0.01 16 1 0.09 0.34 0.06 0.02 -0.55 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1507.6207 1573.2798 1607.7651 Red. masses -- 1.3951 1.0708 1.1198 Frc consts -- 1.8683 1.5616 1.7054 IR Inten -- 11.8516 17.6004 9.5938 Raman Activ -- 22.0626 42.3786 16.4380 Depolar (P) -- 0.7395 0.6549 0.5116 Depolar (U) -- 0.8502 0.7914 0.6769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 0.07 0.00 -0.03 -0.01 -0.01 -0.01 0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 4 6 0.06 0.06 -0.05 0.05 -0.04 -0.01 -0.01 0.00 0.00 5 1 0.19 -0.26 -0.24 0.02 0.12 -0.15 0.02 0.06 -0.11 6 1 0.39 -0.53 -0.20 0.15 0.18 0.06 0.11 0.08 0.03 7 1 -0.13 -0.11 0.13 -0.23 0.26 0.54 0.01 -0.04 -0.05 8 1 -0.24 -0.34 0.05 -0.57 0.33 -0.22 0.06 0.00 0.02 9 1 -0.07 -0.03 0.03 0.00 -0.01 0.03 -0.03 0.00 -0.01 10 1 0.22 -0.07 -0.19 -0.02 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.09 -0.02 12 1 0.01 0.05 0.01 -0.01 -0.03 -0.02 0.05 -0.48 -0.19 13 1 0.00 0.03 -0.03 -0.02 -0.02 0.01 -0.23 -0.28 0.30 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 15 1 0.00 -0.03 0.03 0.00 0.00 -0.01 -0.11 -0.32 0.34 16 1 0.02 -0.06 0.00 -0.01 0.00 0.00 0.16 -0.44 -0.09 31 32 33 A A A Frequencies -- 1612.4445 1711.5023 3029.0495 Red. masses -- 1.0813 1.6429 1.0815 Frc consts -- 1.6564 2.8353 5.8464 IR Inten -- 21.8775 19.1372 123.4679 Raman Activ -- 40.7463 70.8961 87.1686 Depolar (P) -- 0.3542 0.0835 0.4657 Depolar (U) -- 0.5231 0.1541 0.6355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 0.02 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.32 -0.55 0.02 -0.02 -0.03 -0.05 -0.02 -0.03 6 1 0.56 0.36 0.13 0.02 -0.01 0.00 0.01 -0.05 0.12 7 1 0.07 -0.09 -0.17 0.02 0.00 -0.03 0.00 0.00 0.00 8 1 0.17 -0.08 0.07 0.01 -0.02 0.02 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.01 -0.01 0.03 0.00 0.06 0.01 10 1 -0.04 -0.02 -0.01 0.03 0.01 0.01 -0.15 0.94 -0.25 11 6 0.00 -0.02 0.00 0.03 0.15 -0.03 0.00 0.00 0.00 12 1 -0.01 0.10 0.04 0.03 -0.38 -0.23 0.00 0.00 0.00 13 1 0.06 0.05 -0.06 -0.24 -0.19 0.28 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 0.01 -0.17 0.05 0.00 0.00 0.00 15 1 0.02 0.06 -0.06 0.11 0.27 -0.43 0.00 -0.01 -0.01 16 1 -0.04 0.08 0.01 -0.22 0.46 0.17 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3071.4957 3107.3925 3134.1447 Red. masses -- 1.0803 1.0709 1.0660 Frc consts -- 6.0045 6.0924 6.1696 IR Inten -- 101.7718 15.2400 6.5108 Raman Activ -- 186.3632 68.8720 179.5557 Depolar (P) -- 0.5337 0.2969 0.1506 Depolar (U) -- 0.6960 0.4578 0.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.06 0.03 -0.03 -0.02 0.01 -0.01 5 1 -0.01 0.00 0.00 -0.26 -0.09 -0.12 0.78 0.28 0.35 6 1 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.09 -0.28 7 1 0.15 -0.06 0.11 0.73 -0.27 0.48 0.24 -0.09 0.15 8 1 0.02 -0.06 -0.16 0.00 -0.04 -0.14 -0.01 0.00 0.00 9 1 0.03 0.94 0.20 -0.01 -0.20 -0.04 0.00 -0.05 -0.01 10 1 0.01 -0.06 0.02 0.00 0.00 0.00 -0.02 0.09 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 -0.02 0.00 0.03 0.03 0.00 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3160.1878 3181.3234 3193.1295 Red. masses -- 1.0871 1.0891 1.0734 Frc consts -- 6.3968 6.4944 6.4484 IR Inten -- 22.3563 43.2805 22.2131 Raman Activ -- 106.3671 131.3105 80.6134 Depolar (P) -- 0.6171 0.3126 0.4348 Depolar (U) -- 0.7632 0.4764 0.6061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.02 -0.02 0.06 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.02 0.06 0.00 0.01 0.05 0.00 -0.01 -0.01 5 1 0.19 0.07 0.07 -0.18 -0.07 -0.06 0.01 0.01 0.00 6 1 0.02 -0.20 0.54 -0.03 0.26 -0.69 0.00 -0.04 0.09 7 1 -0.08 0.03 -0.03 -0.11 0.05 -0.06 0.00 0.00 -0.01 8 1 0.12 -0.25 -0.71 0.09 -0.20 -0.53 -0.03 0.07 0.18 9 1 -0.01 -0.10 -0.02 0.00 -0.07 -0.02 0.00 0.06 0.02 10 1 0.01 -0.06 0.02 -0.01 0.08 -0.03 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.04 12 1 0.01 0.00 -0.01 0.02 0.01 -0.03 0.09 0.04 -0.16 13 1 -0.01 0.06 0.06 -0.02 0.14 0.14 -0.11 0.67 0.67 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.01 -0.02 0.00 0.00 0.01 0.03 0.02 -0.06 40 41 42 A A A Frequencies -- 3329.5969 3412.2302 3435.5855 Red. masses -- 1.0581 1.1049 1.1072 Frc consts -- 6.9114 7.5799 7.7000 IR Inten -- 3.7673 3.3960 5.0395 Raman Activ -- 61.6125 73.2797 55.3551 Depolar (P) -- 0.2346 0.6686 0.4032 Depolar (U) -- 0.3800 0.8014 0.5747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.03 -0.01 0.05 0.03 0.01 -0.06 12 1 0.00 0.00 0.00 0.32 0.18 -0.54 -0.36 -0.21 0.61 13 1 0.00 0.04 0.04 0.01 -0.06 -0.05 -0.01 0.11 0.10 14 6 0.00 0.06 -0.04 0.04 -0.02 -0.06 0.03 -0.03 -0.05 15 1 0.28 -0.39 -0.33 -0.29 0.42 0.33 -0.25 0.37 0.29 16 1 -0.26 -0.22 0.73 -0.14 -0.12 0.39 -0.12 -0.11 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 402.02958 532.55240 805.41261 X 0.99986 -0.00787 -0.01450 Y 0.00779 0.99995 -0.00571 Z 0.01454 0.00559 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21544 0.16264 0.10754 Rotational constants (GHZ): 4.48908 3.38885 2.24077 1 imaginary frequencies ignored. Zero-point vibrational energy 375514.8 (Joules/Mol) 89.75018 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.19 211.83 341.24 367.80 506.83 (Kelvin) 557.43 867.50 964.33 1015.90 1068.83 1198.08 1246.16 1298.00 1371.97 1478.83 1538.56 1599.37 1656.04 1700.50 1759.28 1828.54 1868.69 1959.94 2004.16 2039.11 2148.83 2169.13 2263.60 2313.21 2319.95 2462.47 4358.12 4419.19 4470.84 4509.33 4546.80 4577.21 4594.20 4790.54 4909.43 4943.04 Zero-point correction= 0.143026 (Hartree/Particle) Thermal correction to Energy= 0.149915 Thermal correction to Enthalpy= 0.150860 Thermal correction to Gibbs Free Energy= 0.112304 Sum of electronic and zero-point Energies= -231.248089 Sum of electronic and thermal Energies= -231.241199 Sum of electronic and thermal Enthalpies= -231.240255 Sum of electronic and thermal Free Energies= -231.278811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.073 24.557 81.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.647 Vibrational 92.296 18.596 15.371 Vibration 1 0.596 1.974 4.530 Vibration 2 0.617 1.906 2.708 Vibration 3 0.656 1.784 1.824 Vibration 4 0.666 1.753 1.691 Vibration 5 0.729 1.571 1.156 Vibration 6 0.756 1.497 1.010 Vibration 7 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.220787D-51 -51.656027 -118.942397 Total V=0 0.135281D+15 14.131235 32.538372 Vib (Bot) 0.508171D-64 -64.293990 -148.042382 Vib (Bot) 1 0.357220D+01 0.552936 1.273181 Vib (Bot) 2 0.137830D+01 0.139344 0.320851 Vib (Bot) 3 0.827801D+00 -0.082074 -0.188982 Vib (Bot) 4 0.761424D+00 -0.118373 -0.272564 Vib (Bot) 5 0.522982D+00 -0.281513 -0.648208 Vib (Bot) 6 0.464238D+00 -0.333260 -0.767359 Vib (Bot) 7 0.246899D+00 -0.607480 -1.398775 Vib (V=0) 0.311367D+02 1.493272 3.438386 Vib (V=0) 1 0.410702D+01 0.613527 1.412698 Vib (V=0) 2 0.196619D+01 0.293625 0.676097 Vib (V=0) 3 0.146709D+01 0.166456 0.383278 Vib (V=0) 4 0.141092D+01 0.149501 0.344239 Vib (V=0) 5 0.122354D+01 0.087618 0.201748 Vib (V=0) 6 0.118229D+01 0.072723 0.167451 Vib (V=0) 7 0.105764D+01 0.024337 0.056037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148650D+06 5.172166 11.909352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004717 0.000001352 0.000014576 2 6 0.000001692 -0.000008244 -0.000013287 3 6 -0.000016896 0.000001062 -0.000011553 4 6 0.000007896 0.000000070 0.000003315 5 1 0.000000484 -0.000003339 -0.000006806 6 1 -0.000003225 0.000000936 -0.000001127 7 1 0.000000652 0.000002412 -0.000003333 8 1 -0.000002556 -0.000000486 0.000000191 9 1 0.000002862 0.000001468 0.000004725 10 1 -0.000003156 0.000000697 0.000001666 11 6 0.000005812 -0.000000421 0.000008985 12 1 0.000001956 0.000000029 -0.000000946 13 1 -0.000000692 -0.000004961 -0.000001915 14 6 0.000002295 0.000016571 0.000010491 15 1 -0.000000693 -0.000005021 -0.000004118 16 1 -0.000001149 -0.000002126 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016896 RMS 0.000005960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009330 RMS 0.000002533 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 --- -0.04273 0.00033 0.00167 0.01006 0.01126 Eigenvalues --- 0.01734 0.02006 0.02524 0.03078 0.03200 Eigenvalues --- 0.04085 0.04389 0.04634 0.04948 0.05177 Eigenvalues --- 0.05713 0.06491 0.07624 0.07757 0.08254 Eigenvalues --- 0.08655 0.09437 0.09825 0.10104 0.11911 Eigenvalues --- 0.13551 0.16096 0.21897 0.26071 0.27758 Eigenvalues --- 0.29218 0.32700 0.33662 0.34472 0.34906 Eigenvalues --- 0.35911 0.36265 0.36364 0.39904 0.40710 Eigenvalues --- 0.41224 0.570181000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D39 A11 1 0.65911 0.48531 -0.23524 0.14226 -0.13961 D31 D40 D35 D33 A19 1 -0.13635 -0.13370 -0.12943 -0.12095 -0.11589 Angle between quadratic step and forces= 86.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044373 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 0.00000 0.00000 0.00001 0.00001 2.86051 R2 2.91902 0.00000 0.00000 -0.00002 -0.00002 2.91900 R3 2.06843 0.00001 0.00000 0.00002 0.00002 2.06844 R4 2.05607 0.00000 0.00000 0.00000 0.00000 2.05606 R5 2.08426 0.00000 0.00000 -0.00001 -0.00001 2.08425 R6 4.20652 0.00001 0.00000 -0.00033 -0.00033 4.20619 R7 2.81807 0.00000 0.00000 -0.00007 -0.00007 2.81799 R8 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 R9 3.86773 0.00001 0.00000 -0.00008 -0.00008 3.86765 R10 2.07397 0.00000 0.00000 0.00003 0.00003 2.07401 R11 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 R12 2.01863 0.00000 0.00000 0.00001 0.00001 2.01863 R13 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R14 2.56201 0.00000 0.00000 0.00004 0.00004 2.56205 R15 2.02357 0.00000 0.00000 0.00000 0.00000 2.02358 R16 2.02861 0.00000 0.00000 0.00000 0.00000 2.02862 A1 1.98517 0.00000 0.00000 -0.00001 -0.00001 1.98516 A2 1.79630 0.00000 0.00000 0.00002 0.00002 1.79632 A3 2.01097 0.00000 0.00000 0.00003 0.00003 2.01100 A4 1.90064 0.00000 0.00000 -0.00001 -0.00001 1.90063 A5 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91520 A6 1.84333 0.00000 0.00000 -0.00001 -0.00001 1.84333 A7 1.85006 0.00000 0.00000 -0.00003 -0.00003 1.85003 A8 1.72385 0.00000 0.00000 0.00009 0.00009 1.72394 A9 1.63670 0.00000 0.00000 -0.00008 -0.00008 1.63662 A10 1.90423 0.00000 0.00000 0.00012 0.00012 1.90435 A11 1.97870 0.00000 0.00000 0.00022 0.00022 1.97892 A12 1.89189 0.00000 0.00000 0.00006 0.00006 1.89195 A13 2.01047 0.00000 0.00000 0.00003 0.00003 2.01050 A14 1.91549 0.00000 0.00000 -0.00006 -0.00006 1.91543 A15 1.92753 0.00000 0.00000 0.00004 0.00004 1.92757 A16 1.76729 0.00000 0.00000 -0.00017 -0.00017 1.76711 A17 1.99411 0.00000 0.00000 0.00011 0.00011 1.99422 A18 1.83207 0.00000 0.00000 0.00003 0.00003 1.83210 A19 1.71127 0.00000 0.00000 -0.00004 -0.00004 1.71123 A20 1.35313 0.00000 0.00000 0.00004 0.00004 1.35318 A21 1.97435 0.00000 0.00000 0.00009 0.00009 1.97445 A22 2.02207 0.00000 0.00000 0.00000 0.00000 2.02207 A23 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A24 2.08617 0.00000 0.00000 -0.00004 -0.00004 2.08613 A25 1.78644 0.00000 0.00000 0.00010 0.00010 1.78654 A26 1.49084 0.00000 0.00000 0.00015 0.00015 1.49099 A27 1.66445 0.00000 0.00000 -0.00014 -0.00014 1.66431 A28 2.09873 0.00000 0.00000 0.00001 0.00001 2.09874 A29 2.10699 0.00000 0.00000 -0.00002 -0.00002 2.10697 A30 2.04536 0.00000 0.00000 -0.00002 -0.00002 2.04534 D1 2.84679 0.00000 0.00000 0.00030 0.00030 2.84709 D2 1.16219 0.00000 0.00000 0.00037 0.00037 1.16256 D3 -1.38317 0.00000 0.00000 0.00030 0.00030 -1.38287 D4 -3.06777 0.00000 0.00000 0.00037 0.00037 -3.06740 D5 0.61371 0.00000 0.00000 0.00032 0.00032 0.61404 D6 -1.07088 0.00000 0.00000 0.00039 0.00039 -1.07049 D7 -0.17741 0.00000 0.00000 -0.00079 -0.00079 -0.17819 D8 1.80285 0.00000 0.00000 -0.00103 -0.00103 1.80182 D9 -2.46870 0.00000 0.00000 -0.00100 -0.00100 -2.46970 D10 -2.16930 0.00000 0.00000 -0.00080 -0.00080 -2.17011 D11 -0.18905 0.00000 0.00000 -0.00105 -0.00105 -0.19009 D12 1.82259 0.00000 0.00000 -0.00102 -0.00102 1.82157 D13 2.10404 0.00000 0.00000 -0.00078 -0.00078 2.10326 D14 -2.19889 0.00000 0.00000 -0.00102 -0.00102 -2.19991 D15 -0.18726 0.00000 0.00000 -0.00100 -0.00100 -0.18825 D16 -1.34443 0.00000 0.00000 0.00037 0.00037 -1.34406 D17 2.84460 0.00000 0.00000 0.00032 0.00032 2.84492 D18 0.80378 0.00000 0.00000 0.00032 0.00032 0.80410 D19 3.07405 0.00000 0.00000 0.00040 0.00040 3.07445 D20 0.97989 0.00000 0.00000 0.00036 0.00036 0.98025 D21 -1.06093 0.00000 0.00000 0.00036 0.00036 -1.06057 D22 -2.92544 0.00000 0.00000 0.00044 0.00044 -2.92499 D23 1.29269 0.00000 0.00000 0.00061 0.00061 1.29330 D24 -0.66635 0.00000 0.00000 0.00063 0.00063 -0.66572 D25 -0.81534 0.00000 0.00000 0.00074 0.00074 -0.81459 D26 -2.88040 0.00000 0.00000 0.00091 0.00091 -2.87949 D27 1.44375 0.00000 0.00000 0.00093 0.00093 1.44468 D28 2.74081 0.00000 0.00000 0.00002 0.00002 2.74083 D29 -1.53834 0.00000 0.00000 0.00003 0.00003 -1.53830 D30 0.50418 0.00000 0.00000 0.00000 0.00000 0.50418 D31 -1.42534 0.00000 0.00000 0.00036 0.00036 -1.42498 D32 0.57871 0.00000 0.00000 0.00037 0.00037 0.57907 D33 2.62122 0.00000 0.00000 0.00034 0.00034 2.62156 D34 0.44719 0.00000 0.00000 -0.00032 -0.00032 0.44687 D35 2.05108 0.00000 0.00000 -0.00009 -0.00009 2.05099 D36 -1.36755 0.00000 0.00000 -0.00021 -0.00021 -1.36776 D37 -1.56609 0.00000 0.00000 -0.00035 -0.00035 -1.56644 D38 0.03780 0.00000 0.00000 -0.00011 -0.00011 0.03769 D39 2.90235 0.00000 0.00000 -0.00023 -0.00023 2.90212 D40 1.98999 0.00000 0.00000 -0.00024 -0.00024 1.98975 D41 -2.68931 0.00000 0.00000 0.00000 0.00000 -2.68931 D42 0.17524 0.00000 0.00000 -0.00012 -0.00012 0.17512 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-2.761154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1029 -DE/DX = 0.0 ! ! R6 R(2,14) 2.226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4913 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0467 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0682 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0867 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3558 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.7418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 102.9203 -DE/DX = 0.0 ! ! A3 A(2,1,6) 115.2203 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8986 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.7345 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6153 -DE/DX = 0.0 ! ! A7 A(1,2,10) 106.0006 -DE/DX = 0.0 ! ! A8 A(1,2,14) 98.7696 -DE/DX = 0.0 ! ! A9 A(10,2,14) 93.7759 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1044 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.3712 -DE/DX = 0.0 ! ! A12 A(9,3,11) 108.3976 -DE/DX = 0.0 ! ! A13 A(1,4,3) 115.1915 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.7496 -DE/DX = 0.0 ! ! A15 A(1,4,8) 110.4395 -DE/DX = 0.0 ! ! A16 A(3,4,7) 101.2581 -DE/DX = 0.0 ! ! A17 A(3,4,8) 114.2539 -DE/DX = 0.0 ! ! A18 A(7,4,8) 104.9699 -DE/DX = 0.0 ! ! A19 A(3,11,12) 98.0486 -DE/DX = 0.0 ! ! A20 A(3,11,13) 77.5288 -DE/DX = 0.0 ! ! A21 A(3,11,14) 113.1221 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.856 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.4982 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.5286 -DE/DX = 0.0 ! ! A25 A(2,14,11) 102.3557 -DE/DX = 0.0 ! ! A26 A(2,14,15) 85.4186 -DE/DX = 0.0 ! ! A27 A(2,14,16) 95.3658 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2486 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.7215 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.1905 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 163.1088 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 66.5885 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -79.25 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -175.7703 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 35.1633 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -61.3571 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -10.1646 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 103.2956 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -141.4462 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -124.2919 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) -10.8316 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 104.4265 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 120.5525 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -125.9872 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -10.7291 -DE/DX = 0.0 ! ! D16 D(1,2,14,11) -77.0301 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 162.9833 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 46.0531 -DE/DX = 0.0 ! ! D19 D(10,2,14,11) 176.1301 -DE/DX = 0.0 ! ! D20 D(10,2,14,15) 56.1435 -DE/DX = 0.0 ! ! D21 D(10,2,14,16) -60.7867 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -167.6152 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 74.0654 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -38.1793 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -46.7154 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -165.0348 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 82.7205 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 157.0366 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) -88.1402 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) 28.8875 -DE/DX = 0.0 ! ! D31 D(9,3,11,12) -81.6658 -DE/DX = 0.0 ! ! D32 D(9,3,11,13) 33.1574 -DE/DX = 0.0 ! ! D33 D(9,3,11,14) 150.1851 -DE/DX = 0.0 ! ! D34 D(3,11,14,2) 25.6223 -DE/DX = 0.0 ! ! D35 D(3,11,14,15) 117.5182 -DE/DX = 0.0 ! ! D36 D(3,11,14,16) -78.3548 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -89.7303 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 2.1656 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 166.2926 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.0178 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -154.0863 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 10.0406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-16|Freq|RHF|3-21G|C6H10|SL307|15-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-0.4916671731,1.011679912,1.0576650816|C,1.0080876465,0 .9852763125,0.854320357|C,-0.0905892768,3.5410409759,1.1685802515|C,-1 .0889930891,2.4356540571,1.0967777982|H,-0.8681538233,0.4935579503,0.1 700402001|H,-0.8544320329,0.4376325969,1.9077623686|H,-1.5846348971,2. 6562390638,0.142740889|H,-1.8784184282,2.4965413672,1.8446111172|H,-0. 6088974664,4.4784519529,1.4137434685|H,1.337308822,-0.0248701836,1.150 46269|C,1.3704127683,3.2259365521,2.5668764185|H,2.1180282062,3.863936 5509,2.1484257504|H,0.5948188378,3.7206700429,3.1452585595|C,1.6281463 961,1.9122066026,2.7808160683|H,2.5966003525,1.5101582589,2.5637255806 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 16:17:42 2009.