Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26700/Gau-24410.inp -scrdir=/home/scan-user-1/run/26700/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 24411. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3695928.cx1/rwf --------------------------------------------------------- # 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 1.08352 1.48195 -1.95569 H 1.008 2.55015 -2.05644 C -0.09299 0.75992 -1.80482 H -1.04866 1.24583 -1.78801 H -0.07886 -0.3089 -1.70076 C 2.35072 0.91542 -1.98559 H 2.48689 -0.14563 -1.89038 H 3.22976 1.51776 -2.10474 C 1.27528 -0.03282 0.17501 H 1.25756 -1.10823 0.18499 C 0.06196 0.6367 0.26386 H -0.86578 0.10449 0.33963 H 0.0185 1.70978 0.25954 C 2.50963 0.59484 0.07474 H 2.58838 1.66584 0.06081 H 3.41958 0.0315 0.0088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.6213 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5854 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4685 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.635 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.5228 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5338 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0781 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3718 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.2751 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4114 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.3299 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.1849 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5931 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0912 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.1926 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4293 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.3972 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.1001 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.474 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3884 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8446 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8599 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2955 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4135 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1211 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4654 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1279 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.427 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4452 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8446 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8599 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.2955 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.4135 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.1211 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.4654 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.1279 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.427 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4452 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0322 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9451 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9967 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -179.9558 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0146 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0153 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 179.9857 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -0.0322 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 179.9451 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 179.9967 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -0.026 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -179.9558 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 0.0146 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 0.0153 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 179.9857 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 1.083523 1.481952 -1.955694 2 1 0 1.007999 2.550151 -2.056443 3 6 0 -0.092993 0.759916 -1.804822 4 1 0 -1.048660 1.245826 -1.788012 5 1 0 -0.078859 -0.308903 -1.700759 6 6 0 2.350720 0.915420 -1.985585 7 1 0 2.486892 -0.145632 -1.890377 8 1 0 3.229755 1.517762 -2.104741 9 6 0 1.275278 -0.032824 0.175014 10 1 0 1.257561 -1.108227 0.184989 11 6 0 0.061963 0.636699 0.263859 12 1 0 -0.865778 0.104492 0.339627 13 1 0 0.018504 1.709777 0.259536 14 6 0 2.509631 0.594839 0.074743 15 1 0 2.588381 1.665840 0.060805 16 1 0 3.419584 0.031497 0.008802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.388628 2.116705 0.000000 4 H 2.151761 2.450137 1.072236 0.000000 5 H 2.150182 3.079280 1.073966 1.834478 0.000000 6 C 1.388395 2.116664 2.455319 3.421109 2.735498 7 H 2.150056 3.079277 2.735534 3.800890 2.577924 8 H 2.151700 2.450379 3.421248 4.298733 3.800899 9 C 2.621303 3.423828 2.533841 3.299865 2.329899 10 H 3.364794 4.297677 3.045209 3.840957 2.445605 11 C 2.585430 3.152790 2.078132 2.411368 2.184884 12 H 3.311445 3.903005 2.371800 2.421350 2.225604 13 H 2.468483 2.655012 2.275135 2.355110 2.815546 14 C 2.635038 3.258849 3.214602 4.068793 3.266410 15 H 2.522832 2.786100 3.389842 4.101537 3.757244 16 H 3.379385 4.052727 4.019705 4.966724 3.908654 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072249 1.834306 0.000000 9 C 2.593054 2.397201 3.379583 0.000000 10 H 3.162521 2.597112 4.003528 1.075595 0.000000 11 C 3.221194 3.336623 4.052338 1.388628 2.116705 12 H 4.050935 4.034338 4.974501 2.151761 2.450137 13 H 3.333287 3.762660 3.992344 2.150182 3.079280 14 C 2.091166 2.100121 2.473968 1.388395 2.116664 15 H 2.192562 2.664365 2.263378 2.150056 3.079277 16 H 2.429274 2.123246 2.590769 2.151700 2.450379 11 12 13 14 15 11 C 0.000000 12 H 1.072236 0.000000 13 H 1.073966 1.834478 0.000000 14 C 2.455319 3.421109 2.735498 0.000000 15 H 2.735534 3.800890 2.577924 1.073983 0.000000 16 H 3.421248 4.298733 3.800899 1.072249 1.834306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010190 1.297156 0.278883 2 1 0 -0.022566 1.807367 1.225200 3 6 0 -1.197003 0.996991 -0.338267 4 1 0 -2.134592 1.262156 0.109287 5 1 0 -1.225666 0.489537 -1.284349 6 6 0 1.256528 0.982405 -0.245725 7 1 0 1.350378 0.474064 -1.187118 8 1 0 2.161026 1.236727 0.270919 9 6 0 -0.045302 -1.259599 -0.296576 10 1 0 -0.097052 -1.680074 -1.285226 11 6 0 -1.240364 -0.964708 0.346194 12 1 0 -2.187103 -1.147471 -0.122819 13 1 0 -1.250095 -0.544301 1.334407 14 6 0 1.211793 -1.047823 0.253426 15 1 0 1.324514 -0.631402 1.236953 16 1 0 2.106104 -1.293131 -0.284858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518796 4.3328283 2.5501809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0840829249 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=4687320. SCF Done: E(RHF) = -231.560621686 A.U. after 13 cycles Convg = 0.9915D-08 -V/T = 2.0010 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=4652799. 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= 7.67D-02 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-03 2.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.01D-05 1.87D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-07 1.06D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.92D-09 9.71D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-11 5.71D-07. Inverted reduced A of dimension 228 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 -- -11.17360 -11.17165 -11.16863 -11.16667 -11.15423 Alpha occ. eigenvalues -- -11.15212 -1.11050 -1.02391 -0.96927 -0.86582 Alpha occ. eigenvalues -- -0.77214 -0.75379 -0.66019 -0.63852 -0.62272 Alpha occ. eigenvalues -- -0.58207 -0.54334 -0.51791 -0.50876 -0.50138 Alpha occ. eigenvalues -- -0.47371 -0.29005 -0.28908 Alpha virt. eigenvalues -- 0.15896 0.17043 0.26807 0.28190 0.28786 Alpha virt. eigenvalues -- 0.29174 0.32826 0.35986 0.36835 0.36858 Alpha virt. eigenvalues -- 0.38511 0.39922 0.42191 0.52961 0.55499 Alpha virt. eigenvalues -- 0.57707 0.60284 0.89166 0.90197 0.92721 Alpha virt. eigenvalues -- 0.93567 0.97534 1.00393 1.01314 1.06118 Alpha virt. eigenvalues -- 1.06418 1.08177 1.15421 1.18466 1.20029 Alpha virt. eigenvalues -- 1.23760 1.28794 1.31292 1.31764 1.34180 Alpha virt. eigenvalues -- 1.36772 1.36944 1.41753 1.42720 1.43561 Alpha virt. eigenvalues -- 1.49038 1.55097 1.64394 1.65320 1.71312 Alpha virt. eigenvalues -- 1.77275 1.89253 2.12813 2.24079 2.26176 Alpha virt. eigenvalues -- 2.75929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357563 0.405762 0.443583 -0.045984 -0.048859 0.457450 2 H 0.405762 0.452417 -0.039072 -0.001264 0.001793 -0.038201 3 C 0.443583 -0.039072 5.419576 0.391126 0.405240 -0.094523 4 H -0.045984 -0.001264 0.391126 0.451839 -0.020081 0.002363 5 H -0.048859 0.001793 0.405240 -0.020081 0.460409 0.002071 6 C 0.457450 -0.038201 -0.094523 0.002363 0.002071 5.414041 7 H -0.049575 0.001783 0.002362 -0.000008 0.001206 0.408143 8 H -0.046328 -0.001308 0.002344 -0.000043 -0.000003 0.393010 9 C -0.088924 0.000535 -0.074601 0.001724 -0.013993 -0.065779 10 H 0.000845 0.000001 0.000109 -0.000014 0.001097 0.000642 11 C -0.065397 0.000316 0.039562 -0.006935 -0.030666 -0.015180 12 H 0.001601 -0.000017 -0.009984 -0.000958 -0.001303 0.000137 13 H -0.007995 0.000752 -0.022165 -0.000972 0.002156 0.000671 14 C -0.058216 0.000596 -0.015445 0.000124 0.000687 0.019315 15 H -0.008219 0.000530 0.000675 -0.000003 0.000031 -0.023694 16 H 0.001600 -0.000018 0.000133 0.000000 -0.000008 -0.008984 7 8 9 10 11 12 1 C -0.049575 -0.046328 -0.088924 0.000845 -0.065397 0.001601 2 H 0.001783 -0.001308 0.000535 0.000001 0.000316 -0.000017 3 C 0.002362 0.002344 -0.074601 0.000109 0.039562 -0.009984 4 H -0.000008 -0.000043 0.001724 -0.000014 -0.006935 -0.000958 5 H 0.001206 -0.000003 -0.013993 0.001097 -0.030666 -0.001303 6 C 0.408143 0.393010 -0.065779 0.000642 -0.015180 0.000137 7 H 0.460264 -0.020546 -0.013691 0.000796 0.000690 -0.000008 8 H -0.020546 0.455893 0.001686 -0.000017 0.000106 0.000000 9 C -0.013691 0.001686 5.391403 0.404740 0.445493 -0.046903 10 H 0.000796 -0.000017 0.404740 0.452491 -0.039551 -0.001188 11 C 0.000690 0.000106 0.445493 -0.039551 5.413243 0.391844 12 H -0.000008 0.000000 -0.046903 -0.001188 0.391844 0.453184 13 H 0.000030 -0.000002 -0.048599 0.001793 0.400584 -0.019487 14 C -0.032334 -0.005672 0.459130 -0.038578 -0.094663 0.002383 15 H 0.002083 -0.001717 -0.049121 0.001787 0.002057 -0.000009 16 H -0.002396 -0.000409 -0.047225 -0.001239 0.002366 -0.000045 13 14 15 16 1 C -0.007995 -0.058216 -0.008219 0.001600 2 H 0.000752 0.000596 0.000530 -0.000018 3 C -0.022165 -0.015445 0.000675 0.000133 4 H -0.000972 0.000124 -0.000003 0.000000 5 H 0.002156 0.000687 0.000031 -0.000008 6 C 0.000671 0.019315 -0.023694 -0.008984 7 H 0.000030 -0.032334 0.002083 -0.002396 8 H -0.000002 -0.005672 -0.001717 -0.000409 9 C -0.048599 0.459130 -0.049121 -0.047225 10 H 0.001793 -0.038578 0.001787 -0.001239 11 C 0.400584 -0.094663 0.002057 0.002366 12 H -0.019487 0.002383 -0.000009 -0.000045 13 H 0.450320 0.001784 0.001216 -0.000004 14 C 0.001784 5.417328 0.402996 0.393874 15 H 0.001216 0.402996 0.449772 -0.019871 16 H -0.000004 0.393874 -0.019871 0.457221 Mulliken atomic charges: 1 1 C -0.248906 2 H 0.215395 3 C -0.448920 4 H 0.229085 5 H 0.240225 6 C -0.451481 7 H 0.241202 8 H 0.223006 9 C -0.255875 10 H 0.216284 11 C -0.443869 12 H 0.230753 13 H 0.239918 14 C -0.453309 15 H 0.241488 16 H 0.225004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033511 3 C 0.020390 6 C 0.012727 9 C -0.039590 11 C 0.026802 14 C 0.013183 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.519893 2 H 0.487114 3 C -0.818493 4 H 0.524856 5 H 0.311351 6 C -0.835737 7 H 0.311474 8 H 0.529266 9 C -0.494135 10 H 0.471947 11 C -0.821143 12 H 0.513791 13 H 0.332512 14 C -0.841815 15 H 0.332197 16 H 0.516707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032779 2 H 0.000000 3 C 0.017714 4 H 0.000000 5 H 0.000000 6 C 0.005004 7 H 0.000000 8 H 0.000000 9 C -0.022188 10 H 0.000000 11 C 0.025159 12 H 0.000000 13 H 0.000000 14 C 0.007089 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= -0.0438 Z= 0.0598 Tot= 0.1695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7956 YY= -46.2159 ZZ= -37.6373 XY= -0.2411 XZ= 0.0859 YZ= 4.0838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7540 YY= -6.6663 ZZ= 1.9123 XY= -0.2411 XZ= 0.0859 YZ= 4.0838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6480 YYY= 1.1298 ZZZ= 0.4292 XYY= -0.3983 XXY= -0.0300 XXZ= 0.1161 XZZ= 0.0552 YZZ= -0.5847 YYZ= 0.6213 XYZ= 0.2918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.0473 YYYY= -376.9692 ZZZZ= -90.5921 XXXY= -0.8633 XXXZ= 0.5438 YYYX= -1.0081 YYYZ= 17.4945 ZZZX= 0.1443 ZZZY= 8.5494 XXYY= -112.9386 XXZZ= -71.1097 YYZZ= -72.6690 XXYZ= 8.4029 YYXZ= 0.0563 ZZXY= -0.1118 N-N= 2.340840829249D+02 E-N=-1.006410028513D+03 KE= 2.313406892244D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.198 -0.232 63.802 0.076 3.215 45.298 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 0.002778324 -0.001748283 -0.065983782 2 1 -0.000133608 0.000564504 0.001218379 3 6 0.015841160 0.002572980 0.031052117 4 1 -0.000673808 -0.000911396 -0.010173546 5 1 -0.005322800 0.002577210 -0.030879008 6 6 -0.019106239 -0.003250721 0.021589813 7 1 -0.000280759 0.003478485 -0.035366686 8 1 -0.000679731 -0.000693847 -0.006474481 9 6 0.013817069 0.000523213 0.076528630 10 1 -0.000252297 -0.000727781 -0.001289986 11 6 0.013290629 0.000560749 -0.033848919 12 1 0.001033382 0.000379855 0.011799479 13 1 0.000171287 -0.003669855 0.023871425 14 6 -0.024287286 0.004208976 -0.018256439 15 1 0.003553153 -0.004345283 0.027515944 16 1 0.000251525 0.000481194 0.008697060 ------------------------------------------------------------------- Cartesian Forces: Max 0.076528630 RMS 0.019754281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022356041 RMS 0.008900552 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05434 0.01031 0.01440 0.01694 0.01748 Eigenvalues --- 0.02050 0.02124 0.02259 0.02342 0.02369 Eigenvalues --- 0.02515 0.03064 0.03277 0.03853 0.04041 Eigenvalues --- 0.04345 0.07050 0.09345 0.10491 0.10621 Eigenvalues --- 0.11762 0.12203 0.12340 0.12475 0.15244 Eigenvalues --- 0.15460 0.16448 0.17481 0.27428 0.35946 Eigenvalues --- 0.36481 0.37015 0.37995 0.38361 0.38943 Eigenvalues --- 0.39044 0.39610 0.40290 0.40351 0.46534 Eigenvalues --- 0.47678 0.481441000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 R23 D11 1 0.36505 -0.35855 -0.21660 -0.20377 -0.20304 D9 D3 D14 D1 D16 1 -0.20157 -0.19870 -0.19803 -0.19742 -0.19654 RFO step: Lambda0=1.823183365D-04 Lambda=-4.54414010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02994049 RMS(Int)= 0.00103814 Iteration 2 RMS(Cart)= 0.00093705 RMS(Int)= 0.00067164 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00067164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00046 0.00000 -0.00053 -0.00053 2.03205 R2 2.62413 -0.01589 0.00000 -0.00957 -0.01003 2.61410 R3 2.62369 -0.02021 0.00000 -0.00979 -0.01022 2.61347 R4 4.95354 0.02126 0.00000 0.07853 0.07900 5.03255 R5 4.88575 0.00084 0.00000 0.01668 0.01682 4.90258 R6 4.66476 0.00413 0.00000 0.04901 0.04961 4.71437 R7 4.97950 -0.00150 0.00000 -0.00030 -0.00044 4.97906 R8 4.76746 0.00114 0.00000 0.03601 0.03670 4.80416 R9 2.02623 -0.00247 0.00000 -0.00081 -0.00058 2.02565 R10 2.02950 -0.00894 0.00000 -0.00586 -0.00575 2.02375 R11 4.78827 0.00303 0.00000 0.02812 0.02808 4.81634 R12 3.92710 -0.00049 0.00000 -0.02327 -0.02324 3.90386 R13 4.48205 0.00679 0.00000 0.02728 0.02676 4.50882 R14 4.29938 0.00491 0.00000 0.02472 0.02449 4.32387 R15 4.55682 0.00488 0.00000 0.01743 0.01701 4.57383 R16 4.40287 0.00833 0.00000 0.07253 0.07335 4.47622 R17 4.12883 0.00888 0.00000 0.04487 0.04446 4.17329 R18 2.02953 -0.01115 0.00000 -0.00723 -0.00711 2.02242 R19 2.02626 -0.00223 0.00000 -0.00001 0.00013 2.02639 R20 4.90016 0.00001 0.00000 0.00845 0.00809 4.90826 R21 3.95173 0.00348 0.00000 -0.02995 -0.02996 3.92177 R22 4.14334 0.01205 0.00000 0.05891 0.05859 4.20193 R23 4.59066 0.00591 0.00000 0.00491 0.00457 4.59523 R24 4.53005 0.00454 0.00000 0.05601 0.05696 4.58702 R25 3.96865 0.01663 0.00000 0.08098 0.08045 4.04910 R26 4.67512 0.00366 0.00000 -0.00630 -0.00655 4.66857 R27 2.03258 0.00072 0.00000 -0.00027 -0.00027 2.03231 R28 2.62413 -0.01812 0.00000 -0.01074 -0.01103 2.61310 R29 2.62369 -0.02236 0.00000 -0.01100 -0.01126 2.61243 R30 2.02623 -0.00353 0.00000 -0.00134 -0.00108 2.02516 R31 2.02950 -0.00623 0.00000 -0.00436 -0.00434 2.02516 R32 2.02953 -0.00861 0.00000 -0.00582 -0.00579 2.02375 R33 2.02626 -0.00361 0.00000 -0.00065 -0.00047 2.02579 A1 2.05678 0.00457 0.00000 0.01163 0.01159 2.06837 A2 2.05704 0.00495 0.00000 0.01203 0.01200 2.06904 A3 2.16936 -0.00951 0.00000 -0.02364 -0.02458 2.14479 A4 2.11906 0.00150 0.00000 0.00570 0.00469 2.12375 A5 2.11396 -0.00202 0.00000 -0.00977 -0.01145 2.10251 A6 2.05016 0.00052 0.00000 0.00404 0.00316 2.05331 A7 2.11408 -0.00035 0.00000 -0.00858 -0.01058 2.10350 A8 2.11930 0.00074 0.00000 0.00507 0.00397 2.12327 A9 2.04980 -0.00040 0.00000 0.00346 0.00245 2.05226 A10 2.05678 0.00369 0.00000 0.01062 0.01053 2.06731 A11 2.05704 0.00398 0.00000 0.01111 0.01103 2.06807 A12 2.16936 -0.00766 0.00000 -0.02171 -0.02261 2.14675 A13 2.11906 0.00088 0.00000 0.00502 0.00396 2.12303 A14 2.11396 -0.00070 0.00000 -0.00805 -0.00957 2.10439 A15 2.05016 -0.00019 0.00000 0.00300 0.00203 2.05218 A16 2.11408 0.00081 0.00000 -0.00739 -0.00917 2.10491 A17 2.11930 0.00043 0.00000 0.00478 0.00358 2.12288 A18 2.04980 -0.00125 0.00000 0.00257 0.00147 2.05127 D1 -0.00056 0.01033 0.00000 0.05424 0.05425 0.05369 D2 3.14063 -0.00825 0.00000 -0.03876 -0.03869 3.10195 D3 3.14154 0.00019 0.00000 0.00480 0.00535 -3.13630 D4 -0.00045 -0.01840 0.00000 -0.08819 -0.08759 -0.08804 D5 -3.14082 0.00797 0.00000 0.04439 0.04433 -3.09649 D6 0.00026 -0.00814 0.00000 -0.05560 -0.05547 -0.05522 D7 0.00027 0.01811 0.00000 0.09383 0.09324 0.09351 D8 3.14134 0.00201 0.00000 -0.00616 -0.00656 3.13479 D9 -0.00056 0.01038 0.00000 0.05339 0.05343 0.05287 D10 3.14063 -0.00841 0.00000 -0.03930 -0.03927 3.10136 D11 3.14154 -0.00017 0.00000 0.00233 0.00297 -3.13868 D12 -0.00045 -0.01896 0.00000 -0.09036 -0.08974 -0.09019 D13 -3.14082 0.00807 0.00000 0.04437 0.04435 -3.09647 D14 0.00026 -0.00845 0.00000 -0.05510 -0.05500 -0.05475 D15 0.00027 0.01863 0.00000 0.09543 0.09483 0.09510 D16 3.14134 0.00210 0.00000 -0.00403 -0.00452 3.13682 Item Value Threshold Converged? Maximum Force 0.022356 0.000450 NO RMS Force 0.008901 0.000300 NO Maximum Displacement 0.088770 0.001800 NO RMS Displacement 0.030300 0.001200 NO Predicted change in Energy=-1.611149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084732 1.492524 -1.972058 2 1 0 1.017163 2.562005 -2.061208 3 6 0 -0.081849 0.769315 -1.799917 4 1 0 -1.043466 1.242933 -1.802778 5 1 0 -0.054654 -0.299799 -1.743961 6 6 0 2.337449 0.906593 -1.978747 7 1 0 2.439917 -0.157742 -1.933398 8 1 0 3.228822 1.485697 -2.120021 9 6 0 1.280123 -0.041877 0.195795 10 1 0 1.269337 -1.117246 0.204075 11 6 0 0.072699 0.629456 0.255376 12 1 0 -0.857030 0.106246 0.356991 13 1 0 0.045387 1.700330 0.286324 14 6 0 2.495492 0.604475 0.068366 15 1 0 2.550089 1.673606 0.097481 16 1 0 3.419290 0.062073 0.028621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075315 0.000000 3 C 1.383321 2.118924 0.000000 4 H 2.149460 2.460270 1.071927 0.000000 5 H 2.136037 3.072354 1.070923 1.833365 0.000000 6 C 1.382989 2.119043 2.429780 3.402157 2.689361 7 H 2.135744 3.072066 2.690085 3.756715 2.505784 8 H 2.149200 2.460352 3.402384 4.290923 3.756413 9 C 2.663109 3.455924 2.548699 3.323266 2.368715 10 H 3.403018 4.328046 3.066072 3.866130 2.493194 11 C 2.594332 3.161221 2.065834 2.420367 2.208411 12 H 3.334168 3.923141 2.385962 2.447738 2.285318 13 H 2.494737 2.682860 2.288095 2.399825 2.851769 14 C 2.634806 3.248456 3.187529 4.053767 3.256607 15 H 2.542253 2.792678 3.368228 4.087799 3.750990 16 H 3.391028 4.048118 4.012695 4.966351 3.916796 6 7 8 9 10 6 C 0.000000 7 H 1.070218 0.000000 8 H 1.072318 1.832510 0.000000 9 C 2.597338 2.427346 3.390268 0.000000 10 H 3.162514 2.619102 4.002039 1.075455 0.000000 11 C 3.193306 3.318755 4.041878 1.382791 2.117910 12 H 4.037440 4.023112 4.973194 2.148336 2.457997 13 H 3.318752 3.756777 3.996352 2.137301 3.073037 14 C 2.075313 2.142691 2.470500 1.382436 2.118063 15 H 2.223566 2.736868 2.326651 2.136670 3.072546 16 H 2.431691 2.203863 2.584502 2.148206 2.458429 11 12 13 14 15 11 C 0.000000 12 H 1.071666 0.000000 13 H 1.071670 1.833154 0.000000 14 C 2.430128 3.401608 2.692846 0.000000 15 H 2.693073 3.759311 2.511953 1.070920 0.000000 16 H 3.401914 4.289136 3.759458 1.072000 1.832291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029023 1.315408 0.283732 2 1 0 0.009033 1.813589 1.236474 3 6 0 -1.174018 1.009648 -0.326826 4 1 0 -2.112686 1.299457 0.102057 5 1 0 -1.190664 0.546515 -1.292282 6 6 0 1.254035 0.959301 -0.250303 7 1 0 1.313480 0.499422 -1.214846 8 1 0 2.175224 1.212004 0.236952 9 6 0 -0.058187 -1.281645 -0.299240 10 1 0 -0.107807 -1.699243 -1.289064 11 6 0 -1.240706 -0.946403 0.334301 12 1 0 -2.193883 -1.137119 -0.116864 13 1 0 -1.233219 -0.562309 1.334747 14 6 0 1.185938 -1.051675 0.257891 15 1 0 1.274962 -0.675601 1.256647 16 1 0 2.089052 -1.324526 -0.251148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5235345 4.2926592 2.5611508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4826773933 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=4687320. SCF Done: E(RHF) = -231.576678342 A.U. after 12 cycles Convg = 0.5487D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166179 0.000062476 -0.056596733 2 1 -0.000049073 0.000389417 0.001350091 3 6 0.010573753 0.002079092 0.026752572 4 1 -0.000771659 -0.000850758 -0.008447625 5 1 -0.005875672 0.000984478 -0.026693104 6 6 -0.012117022 -0.002526920 0.019250563 7 1 0.001178930 0.001329874 -0.030424311 8 1 -0.000489111 -0.000813358 -0.005305309 9 6 0.010698058 -0.001177107 0.065586663 10 1 -0.000208007 -0.000457782 -0.001357380 11 6 0.008003858 0.000815189 -0.028648490 12 1 0.000468413 0.000292702 0.009847633 13 1 -0.000990186 -0.002268877 0.020964363 14 6 -0.016272850 0.003953717 -0.017084450 15 1 0.004229297 -0.002283711 0.023733509 16 1 0.000455092 0.000471568 0.007072007 ------------------------------------------------------------------- Cartesian Forces: Max 0.065586663 RMS 0.016706876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016407001 RMS 0.006745615 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05428 0.01097 0.01440 0.01689 0.01748 Eigenvalues --- 0.01960 0.02124 0.02263 0.02341 0.02366 Eigenvalues --- 0.02513 0.03064 0.03275 0.03850 0.04040 Eigenvalues --- 0.04347 0.07157 0.09337 0.10464 0.10593 Eigenvalues --- 0.11753 0.12188 0.12329 0.12455 0.15235 Eigenvalues --- 0.15451 0.16446 0.17480 0.27421 0.35940 Eigenvalues --- 0.36470 0.37022 0.37984 0.38355 0.38933 Eigenvalues --- 0.39045 0.39601 0.40294 0.40341 0.46531 Eigenvalues --- 0.47749 0.481671000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 R23 1 0.36519 -0.35779 -0.21508 -0.20360 -0.20248 D9 D3 D1 D14 D16 1 -0.20146 -0.19923 -0.19726 -0.19680 -0.19590 RFO step: Lambda0=8.143926874D-05 Lambda=-3.62863638D-02. 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)= 0.02608468 RMS(Int)= 0.00091675 Iteration 2 RMS(Cart)= 0.00077764 RMS(Int)= 0.00063148 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00063148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00028 0.00000 -0.00054 -0.00054 2.03151 R2 2.61410 -0.00966 0.00000 -0.00410 -0.00442 2.60967 R3 2.61347 -0.01259 0.00000 -0.00474 -0.00506 2.60842 R4 5.03255 0.01641 0.00000 0.07033 0.07069 5.10323 R5 4.90258 0.00130 0.00000 0.01502 0.01508 4.91765 R6 4.71437 0.00522 0.00000 0.05831 0.05882 4.77319 R7 4.97906 -0.00065 0.00000 0.00016 0.00000 4.97907 R8 4.80416 0.00277 0.00000 0.04546 0.04605 4.85021 R9 2.02565 -0.00145 0.00000 0.00000 0.00014 2.02579 R10 2.02375 -0.00565 0.00000 -0.00307 -0.00297 2.02078 R11 4.81634 0.00306 0.00000 0.02619 0.02608 4.84242 R12 3.90386 -0.00171 0.00000 -0.02903 -0.02900 3.87486 R13 4.50882 0.00501 0.00000 0.02251 0.02217 4.53098 R14 4.32387 0.00386 0.00000 0.02319 0.02298 4.34686 R15 4.57383 0.00340 0.00000 0.01293 0.01265 4.58648 R16 4.47622 0.00903 0.00000 0.08353 0.08422 4.56044 R17 4.17329 0.00716 0.00000 0.04310 0.04273 4.21602 R18 2.02242 -0.00702 0.00000 -0.00373 -0.00364 2.01878 R19 2.02639 -0.00131 0.00000 0.00037 0.00047 2.02685 R20 4.90826 0.00056 0.00000 0.00879 0.00843 4.91668 R21 3.92177 0.00119 0.00000 -0.03126 -0.03127 3.89051 R22 4.20193 0.00975 0.00000 0.05552 0.05526 4.25719 R23 4.59523 0.00397 0.00000 0.00333 0.00310 4.59833 R24 4.58702 0.00595 0.00000 0.06728 0.06810 4.65512 R25 4.04910 0.01344 0.00000 0.07677 0.07632 4.12542 R26 4.66857 0.00209 0.00000 -0.00733 -0.00750 4.66107 R27 2.03231 0.00045 0.00000 -0.00040 -0.00040 2.03192 R28 2.61310 -0.01108 0.00000 -0.00458 -0.00478 2.60832 R29 2.61243 -0.01395 0.00000 -0.00522 -0.00541 2.60701 R30 2.02516 -0.00214 0.00000 -0.00023 -0.00005 2.02511 R31 2.02516 -0.00393 0.00000 -0.00236 -0.00233 2.02283 R32 2.02375 -0.00541 0.00000 -0.00302 -0.00300 2.02075 R33 2.02579 -0.00221 0.00000 0.00012 0.00024 2.02603 A1 2.06837 0.00328 0.00000 0.00810 0.00800 2.07637 A2 2.06904 0.00357 0.00000 0.00855 0.00846 2.07750 A3 2.14479 -0.00718 0.00000 -0.01867 -0.01951 2.12528 A4 2.12375 0.00086 0.00000 0.00116 0.00005 2.12381 A5 2.10251 -0.00224 0.00000 -0.00959 -0.01124 2.09127 A6 2.05331 0.00015 0.00000 0.00108 0.00006 2.05337 A7 2.10350 -0.00110 0.00000 -0.00904 -0.01084 2.09266 A8 2.12327 0.00040 0.00000 0.00093 -0.00015 2.12312 A9 2.05226 -0.00046 0.00000 0.00007 -0.00095 2.05131 A10 2.06731 0.00267 0.00000 0.00731 0.00718 2.07449 A11 2.06807 0.00291 0.00000 0.00786 0.00773 2.07581 A12 2.14675 -0.00594 0.00000 -0.01730 -0.01811 2.12864 A13 2.12303 0.00042 0.00000 0.00070 -0.00046 2.12257 A14 2.10439 -0.00127 0.00000 -0.00851 -0.01001 2.09437 A15 2.05218 -0.00038 0.00000 0.00048 -0.00062 2.05157 A16 2.10491 -0.00021 0.00000 -0.00823 -0.00984 2.09507 A17 2.12288 0.00014 0.00000 0.00056 -0.00060 2.12228 A18 2.05127 -0.00110 0.00000 -0.00030 -0.00140 2.04987 D1 0.05369 0.00894 0.00000 0.05584 0.05574 0.10942 D2 3.10195 -0.00685 0.00000 -0.03900 -0.03889 3.06306 D3 -3.13630 0.00086 0.00000 0.00634 0.00667 -3.12963 D4 -0.08804 -0.01494 0.00000 -0.08850 -0.08796 -0.17600 D5 -3.09649 0.00672 0.00000 0.04232 0.04217 -3.05432 D6 -0.05522 -0.00722 0.00000 -0.05424 -0.05407 -0.10928 D7 0.09351 0.01481 0.00000 0.09184 0.09128 0.18479 D8 3.13479 0.00088 0.00000 -0.00472 -0.00496 3.12983 D9 0.05287 0.00896 0.00000 0.05527 0.05520 0.10807 D10 3.10136 -0.00700 0.00000 -0.03955 -0.03946 3.06190 D11 -3.13868 0.00058 0.00000 0.00479 0.00519 -3.13349 D12 -0.09019 -0.01539 0.00000 -0.09003 -0.08947 -0.17966 D13 -3.09647 0.00680 0.00000 0.04250 0.04238 -3.05409 D14 -0.05475 -0.00741 0.00000 -0.05382 -0.05367 -0.10842 D15 0.09510 0.01519 0.00000 0.09302 0.09245 0.18755 D16 3.13682 0.00098 0.00000 -0.00331 -0.00361 3.13321 Item Value Threshold Converged? Maximum Force 0.016407 0.000450 NO RMS Force 0.006746 0.000300 NO Maximum Displacement 0.078993 0.001800 NO RMS Displacement 0.026340 0.001200 NO Predicted change in Energy=-1.294950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086253 1.499563 -1.988122 2 1 0 1.026290 2.570062 -2.066363 3 6 0 -0.074446 0.777146 -1.793189 4 1 0 -1.039060 1.244210 -1.816906 5 1 0 -0.040648 -0.291641 -1.785511 6 6 0 2.328300 0.897634 -1.971761 7 1 0 2.403742 -0.167986 -1.975199 8 1 0 3.227806 1.458860 -2.133958 9 6 0 1.285057 -0.047728 0.216225 10 1 0 1.280945 -1.122940 0.223343 11 6 0 0.079248 0.623304 0.245737 12 1 0 -0.849512 0.104220 0.373693 13 1 0 0.062712 1.691490 0.313074 14 6 0 2.485541 0.614133 0.061322 15 1 0 2.521846 1.680528 0.131753 16 1 0 3.419428 0.087730 0.046804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075028 0.000000 3 C 1.380980 2.121507 0.000000 4 H 2.147434 2.466938 1.072004 0.000000 5 H 2.125880 3.067014 1.069348 1.832116 0.000000 6 C 1.380314 2.121602 2.412383 3.388688 2.657249 7 H 2.125244 3.066365 2.658537 3.724546 2.454855 8 H 2.146898 2.466984 3.389059 4.284010 3.724038 9 C 2.700514 3.482814 2.562500 3.347274 2.413282 10 H 3.435986 4.352685 3.084447 3.892099 2.544240 11 C 2.602309 3.167422 2.050490 2.427063 2.231023 12 H 3.357430 3.943714 2.397694 2.476738 2.339472 13 H 2.525861 2.713317 2.300257 2.439421 2.889213 14 C 2.634808 3.237609 3.165330 4.043210 3.257736 15 H 2.566621 2.803511 3.355925 4.082609 3.759218 16 H 3.402632 4.044077 4.008494 4.968800 3.933627 6 7 8 9 10 6 C 0.000000 7 H 1.068292 0.000000 8 H 1.072564 1.830550 0.000000 9 C 2.601797 2.463384 3.401094 0.000000 10 H 3.161985 2.646923 4.001603 1.075244 0.000000 11 C 3.170298 3.310886 4.034169 1.380264 2.119892 12 H 4.028542 4.021822 4.974725 2.145756 2.463204 13 H 3.314146 3.764873 4.007480 2.128000 3.068087 14 C 2.058767 2.183076 2.466531 1.379571 2.120077 15 H 2.252810 2.805388 2.383477 2.126887 3.067191 16 H 2.433333 2.277170 2.583107 2.145365 2.463737 11 12 13 14 15 11 C 0.000000 12 H 1.071642 0.000000 13 H 1.070435 1.831735 0.000000 14 C 2.413366 3.388239 2.663489 0.000000 15 H 2.664019 3.729522 2.465833 1.069335 0.000000 16 H 3.388689 4.281469 3.729676 1.072127 1.830267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076100 1.330253 0.286650 2 1 0 0.078421 1.816012 1.245670 3 6 0 -1.133441 1.044229 -0.315270 4 1 0 -2.062618 1.380819 0.100096 5 1 0 -1.152051 0.627376 -1.299847 6 6 0 1.274406 0.909617 -0.254085 7 1 0 1.298663 0.498174 -1.239668 8 1 0 2.213331 1.141974 0.209407 9 6 0 -0.098556 -1.299954 -0.300107 10 1 0 -0.154918 -1.713309 -1.291122 11 6 0 -1.263891 -0.900256 0.322280 12 1 0 -2.225135 -1.081154 -0.115557 13 1 0 -1.238350 -0.554686 1.335078 14 6 0 1.142065 -1.079165 0.261431 15 1 0 1.219399 -0.744658 1.274151 16 1 0 2.043160 -1.398889 -0.223606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741596 4.2607517 2.5665237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6589570584 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=4687320. SCF Done: E(RHF) = -231.589497527 A.U. after 12 cycles Convg = 0.8756D-08 -V/T = 2.0007 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 0.000173764 0.001084136 -0.047432637 2 1 0.000010150 0.000300639 0.001345058 3 6 0.006977271 0.001568813 0.022264988 4 1 -0.000781597 -0.000882361 -0.006726917 5 1 -0.006186029 0.000128516 -0.022601906 6 6 -0.007446361 -0.001899514 0.016304481 7 1 0.002244941 0.000139792 -0.025533512 8 1 -0.000307267 -0.000888686 -0.004189838 9 6 0.008204507 -0.001898905 0.055030842 10 1 -0.000158211 -0.000314996 -0.001325757 11 6 0.004695993 0.000822276 -0.023518897 12 1 0.000104906 0.000372784 0.007931749 13 1 -0.001936726 -0.001380636 0.017945845 14 6 -0.010771384 0.003310393 -0.014923090 15 1 0.004628073 -0.001000804 0.019812398 16 1 0.000547971 0.000538553 0.005617194 ------------------------------------------------------------------- Cartesian Forces: Max 0.055030842 RMS 0.013889868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012230926 RMS 0.005116698 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05409 0.01200 0.01438 0.01698 0.01749 Eigenvalues --- 0.01868 0.02125 0.02280 0.02337 0.02358 Eigenvalues --- 0.02507 0.03068 0.03285 0.03843 0.04035 Eigenvalues --- 0.04351 0.07360 0.09318 0.10384 0.10513 Eigenvalues --- 0.11730 0.12144 0.12306 0.12398 0.15207 Eigenvalues --- 0.15421 0.16442 0.17476 0.27400 0.35921 Eigenvalues --- 0.36436 0.37027 0.37951 0.38340 0.38907 Eigenvalues --- 0.39045 0.39581 0.40295 0.40308 0.46523 Eigenvalues --- 0.47829 0.482601000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 D9 1 0.36627 -0.35684 -0.21346 -0.20377 -0.20142 R23 D3 D1 D16 D14 1 -0.20104 -0.19939 -0.19720 -0.19476 -0.19456 RFO step: Lambda0=4.689934403D-05 Lambda=-2.78961254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02239831 RMS(Int)= 0.00075251 Iteration 2 RMS(Cart)= 0.00058265 RMS(Int)= 0.00055028 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00055028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 0.00020 0.00000 -0.00036 -0.00036 2.03115 R2 2.60967 -0.00525 0.00000 0.00004 -0.00012 2.60955 R3 2.60842 -0.00724 0.00000 0.00001 -0.00015 2.60827 R4 5.10323 0.01223 0.00000 0.06194 0.06210 5.16533 R5 4.91765 0.00144 0.00000 0.01554 0.01552 4.93317 R6 4.77319 0.00573 0.00000 0.06913 0.06946 4.84264 R7 4.97907 -0.00010 0.00000 0.00171 0.00157 4.98063 R8 4.85021 0.00378 0.00000 0.05608 0.05646 4.90667 R9 2.02579 -0.00078 0.00000 0.00054 0.00060 2.02640 R10 2.02078 -0.00345 0.00000 -0.00119 -0.00111 2.01967 R11 4.84242 0.00286 0.00000 0.02682 0.02664 4.86907 R12 3.87486 -0.00228 0.00000 -0.02888 -0.02880 3.84606 R13 4.53098 0.00360 0.00000 0.02032 0.02017 4.55115 R14 4.34686 0.00293 0.00000 0.02283 0.02268 4.36953 R15 4.58648 0.00229 0.00000 0.01071 0.01061 4.59709 R16 4.56044 0.00912 0.00000 0.09710 0.09758 4.65802 R17 4.21602 0.00562 0.00000 0.04292 0.04261 4.25863 R18 2.01878 -0.00421 0.00000 -0.00120 -0.00112 2.01766 R19 2.02685 -0.00072 0.00000 0.00066 0.00070 2.02755 R20 4.91668 0.00086 0.00000 0.01042 0.01008 4.92676 R21 3.89051 -0.00014 0.00000 -0.03040 -0.03033 3.86018 R22 4.25719 0.00755 0.00000 0.05118 0.05102 4.30821 R23 4.59833 0.00265 0.00000 0.00392 0.00383 4.60216 R24 4.65512 0.00667 0.00000 0.08073 0.08132 4.73644 R25 4.12542 0.01051 0.00000 0.07238 0.07203 4.19744 R26 4.66107 0.00112 0.00000 -0.00708 -0.00714 4.65392 R27 2.03192 0.00031 0.00000 -0.00029 -0.00029 2.03163 R28 2.60832 -0.00622 0.00000 -0.00025 -0.00033 2.60799 R29 2.60701 -0.00815 0.00000 -0.00022 -0.00030 2.60671 R30 2.02511 -0.00121 0.00000 0.00048 0.00057 2.02567 R31 2.02283 -0.00235 0.00000 -0.00087 -0.00085 2.02198 R32 2.02075 -0.00318 0.00000 -0.00085 -0.00084 2.01991 R33 2.02603 -0.00130 0.00000 0.00058 0.00063 2.02666 A1 2.07637 0.00216 0.00000 0.00410 0.00393 2.08030 A2 2.07750 0.00238 0.00000 0.00428 0.00412 2.08162 A3 2.12528 -0.00508 0.00000 -0.01248 -0.01320 2.11208 A4 2.12381 0.00030 0.00000 -0.00341 -0.00446 2.11934 A5 2.09127 -0.00198 0.00000 -0.00694 -0.00837 2.08290 A6 2.05337 -0.00035 0.00000 -0.00403 -0.00508 2.04829 A7 2.09266 -0.00120 0.00000 -0.00656 -0.00805 2.08461 A8 2.12312 0.00005 0.00000 -0.00357 -0.00456 2.11856 A9 2.05131 -0.00072 0.00000 -0.00483 -0.00583 2.04548 A10 2.07449 0.00175 0.00000 0.00352 0.00334 2.07783 A11 2.07581 0.00192 0.00000 0.00372 0.00354 2.07934 A12 2.12864 -0.00423 0.00000 -0.01146 -0.01214 2.11650 A13 2.12257 -0.00001 0.00000 -0.00372 -0.00484 2.11773 A14 2.09437 -0.00130 0.00000 -0.00648 -0.00782 2.08656 A15 2.05157 -0.00074 0.00000 -0.00420 -0.00530 2.04627 A16 2.09507 -0.00055 0.00000 -0.00619 -0.00754 2.08753 A17 2.12228 -0.00016 0.00000 -0.00391 -0.00498 2.11730 A18 2.04987 -0.00119 0.00000 -0.00485 -0.00593 2.04394 D1 0.10942 0.00740 0.00000 0.05368 0.05352 0.16294 D2 3.06306 -0.00548 0.00000 -0.03759 -0.03744 3.02562 D3 -3.12963 0.00107 0.00000 0.00459 0.00466 -3.12497 D4 -0.17600 -0.01181 0.00000 -0.08669 -0.08630 -0.26229 D5 -3.05432 0.00535 0.00000 0.03912 0.03893 -3.01539 D6 -0.10928 -0.00605 0.00000 -0.05183 -0.05164 -0.16093 D7 0.18479 0.01170 0.00000 0.08826 0.08783 0.27263 D8 3.12983 0.00030 0.00000 -0.00270 -0.00274 3.12709 D9 0.10807 0.00741 0.00000 0.05353 0.05338 0.16146 D10 3.06190 -0.00563 0.00000 -0.03816 -0.03802 3.02388 D11 -3.13349 0.00090 0.00000 0.00418 0.00429 -3.12920 D12 -0.17966 -0.01214 0.00000 -0.08751 -0.08711 -0.26677 D13 -3.05409 0.00544 0.00000 0.03942 0.03925 -3.01484 D14 -0.10842 -0.00618 0.00000 -0.05192 -0.05173 -0.16015 D15 0.18755 0.01197 0.00000 0.08882 0.08840 0.27594 D16 3.13321 0.00035 0.00000 -0.00252 -0.00258 3.13064 Item Value Threshold Converged? Maximum Force 0.012231 0.000450 NO RMS Force 0.005117 0.000300 NO Maximum Displacement 0.076335 0.001800 NO RMS Displacement 0.022547 0.001200 NO Predicted change in Energy=-1.019813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087779 1.502372 -2.004225 2 1 0 1.035272 2.573811 -2.071615 3 6 0 -0.071024 0.783617 -1.786293 4 1 0 -1.035278 1.250729 -1.829830 5 1 0 -0.040241 -0.283993 -1.825219 6 6 0 2.323344 0.888440 -1.965311 7 1 0 2.382022 -0.176458 -2.015594 8 1 0 3.226535 1.438456 -2.146733 9 6 0 1.289829 -0.049555 0.236767 10 1 0 1.292292 -1.124623 0.243108 11 6 0 0.081844 0.617840 0.236424 12 1 0 -0.842672 0.097346 0.389440 13 1 0 0.067264 1.682751 0.339493 14 6 0 2.479818 0.623757 0.054135 15 1 0 2.507048 1.686820 0.162214 16 1 0 3.419669 0.107278 0.064181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074840 0.000000 3 C 1.380915 2.123698 0.000000 4 H 2.145020 2.469045 1.072322 0.000000 5 H 2.120276 3.063410 1.068763 1.829068 0.000000 6 C 1.380235 2.123890 2.403338 3.380821 2.642112 7 H 2.119827 3.062818 2.644193 3.708006 2.432111 8 H 2.144451 2.469070 3.381216 4.277700 3.707024 9 C 2.733376 3.503637 2.576600 3.371600 2.464920 10 H 3.463154 4.370632 3.101368 3.918795 2.600054 11 C 2.610520 3.172049 2.035249 2.432677 2.253571 12 H 3.380884 3.964385 2.408366 2.508496 2.386217 13 H 2.562616 2.746720 2.312257 2.471478 2.926707 14 C 2.635637 3.226180 3.149527 4.037118 3.272106 15 H 2.596498 2.818310 3.355429 4.087357 3.784530 16 H 3.415011 4.041133 4.008319 4.974064 3.961553 6 7 8 9 10 6 C 0.000000 7 H 1.067698 0.000000 8 H 1.072933 1.827114 0.000000 9 C 2.607131 2.506415 3.412634 0.000000 10 H 3.161108 2.681094 4.002750 1.075090 0.000000 11 C 3.153599 3.315617 4.030128 1.380089 2.121653 12 H 4.024219 4.032098 4.978875 2.143001 2.464284 13 H 3.321588 3.789617 4.027653 2.122758 3.064528 14 C 2.042720 2.221190 2.462750 1.379411 2.121971 15 H 2.279807 2.868847 2.431168 2.121833 3.063721 16 H 2.435360 2.341513 2.587948 2.142569 2.464818 11 12 13 14 15 11 C 0.000000 12 H 1.071941 0.000000 13 H 1.069987 1.828657 0.000000 14 C 2.404900 3.380603 2.650153 0.000000 15 H 2.651384 3.714657 2.446219 1.068890 0.000000 16 H 3.381038 4.274745 3.714368 1.072460 1.826866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480655 1.258566 0.287587 2 1 0 0.630261 1.706003 1.253350 3 6 0 -0.765122 1.333022 -0.303534 4 1 0 -1.542153 1.948594 0.105329 5 1 0 -0.890703 0.984851 -1.306160 6 6 0 1.480704 0.478546 -0.256949 7 1 0 1.385272 0.128652 -1.261163 8 1 0 2.454744 0.426633 0.189969 9 6 0 -0.489193 -1.228756 -0.298903 10 1 0 -0.659768 -1.604886 -1.291500 11 6 0 -1.471529 -0.474436 0.309917 12 1 0 -2.448619 -0.379459 -0.120585 13 1 0 -1.357714 -0.187631 1.334447 14 6 0 0.763207 -1.361774 0.263748 15 1 0 0.912365 -1.097929 1.288767 16 1 0 1.523981 -1.955846 -0.203661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020934 4.2336795 2.5646599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5838006874 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=4687320. SCF Done: E(RHF) = -231.599608434 A.U. after 14 cycles Convg = 0.9192D-08 -V/T = 2.0007 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 -0.000302148 0.001157574 -0.038524332 2 1 0.000046782 0.000242712 0.001184069 3 6 0.004916122 0.001273758 0.017572971 4 1 -0.000788992 -0.000830379 -0.005029231 5 1 -0.005950308 -0.000307816 -0.018548551 6 6 -0.004818892 -0.001177096 0.013156170 7 1 0.002680180 -0.000449968 -0.020704135 8 1 -0.000104010 -0.000836817 -0.003111504 9 6 0.006246728 -0.001742672 0.044822093 10 1 -0.000104761 -0.000238174 -0.001160266 11 6 0.003055620 0.000625942 -0.018431305 12 1 -0.000192301 0.000414358 0.006038172 13 1 -0.002382341 -0.000801749 0.014819971 14 6 -0.007405665 0.002398666 -0.012230761 15 1 0.004484481 -0.000266225 0.015921990 16 1 0.000619503 0.000537883 0.004224647 ------------------------------------------------------------------- Cartesian Forces: Max 0.044822093 RMS 0.011216485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009366511 RMS 0.003895959 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05382 0.01239 0.01436 0.01733 0.01757 Eigenvalues --- 0.01840 0.02124 0.02305 0.02332 0.02348 Eigenvalues --- 0.02496 0.03071 0.03319 0.03834 0.04031 Eigenvalues --- 0.04350 0.07402 0.09288 0.10257 0.10389 Eigenvalues --- 0.11698 0.12079 0.12283 0.12318 0.15162 Eigenvalues --- 0.15371 0.16437 0.17473 0.27366 0.35890 Eigenvalues --- 0.36382 0.37003 0.37896 0.38316 0.38871 Eigenvalues --- 0.39044 0.39557 0.40234 0.40301 0.46511 Eigenvalues --- 0.47796 0.482911000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 D9 1 0.36755 -0.35595 -0.21208 -0.20345 -0.20093 R23 D3 D1 D16 D14 1 -0.19986 -0.19904 -0.19666 -0.19304 -0.19171 RFO step: Lambda0=2.804007014D-05 Lambda=-2.06131292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02048053 RMS(Int)= 0.00063723 Iteration 2 RMS(Cart)= 0.00046409 RMS(Int)= 0.00047074 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00047074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03115 0.00017 0.00000 -0.00011 -0.00011 2.03104 R2 2.60955 -0.00275 0.00000 0.00223 0.00217 2.61172 R3 2.60827 -0.00412 0.00000 0.00248 0.00242 2.61068 R4 5.16533 0.00895 0.00000 0.05741 0.05747 5.22280 R5 4.93317 0.00135 0.00000 0.01688 0.01680 4.94997 R6 4.84264 0.00549 0.00000 0.07658 0.07679 4.91943 R7 4.98063 0.00018 0.00000 0.00437 0.00424 4.98487 R8 4.90667 0.00398 0.00000 0.06351 0.06375 4.97042 R9 2.02640 -0.00029 0.00000 0.00108 0.00108 2.02748 R10 2.01967 -0.00200 0.00000 0.00025 0.00032 2.01999 R11 4.86907 0.00248 0.00000 0.02850 0.02829 4.89735 R12 3.84606 -0.00221 0.00000 -0.02585 -0.02574 3.82033 R13 4.55115 0.00252 0.00000 0.01760 0.01756 4.56872 R14 4.36953 0.00224 0.00000 0.02396 0.02384 4.39338 R15 4.59709 0.00150 0.00000 0.00799 0.00799 4.60508 R16 4.65802 0.00839 0.00000 0.10729 0.10763 4.76566 R17 4.25863 0.00438 0.00000 0.04443 0.04417 4.30280 R18 2.01766 -0.00238 0.00000 0.00063 0.00069 2.01835 R19 2.02755 -0.00031 0.00000 0.00101 0.00102 2.02857 R20 4.92676 0.00096 0.00000 0.01344 0.01314 4.93991 R21 3.86018 -0.00067 0.00000 -0.02758 -0.02745 3.83273 R22 4.30821 0.00565 0.00000 0.04715 0.04705 4.35526 R23 4.60216 0.00176 0.00000 0.00373 0.00372 4.60589 R24 4.73644 0.00649 0.00000 0.09106 0.09150 4.82793 R25 4.19744 0.00796 0.00000 0.06851 0.06822 4.26566 R26 4.65392 0.00055 0.00000 -0.00750 -0.00751 4.64641 R27 2.03163 0.00023 0.00000 -0.00011 -0.00011 2.03151 R28 2.60799 -0.00338 0.00000 0.00212 0.00212 2.61011 R29 2.60671 -0.00472 0.00000 0.00244 0.00242 2.60913 R30 2.02567 -0.00055 0.00000 0.00113 0.00115 2.02682 R31 2.02198 -0.00130 0.00000 0.00030 0.00032 2.02230 R32 2.01991 -0.00173 0.00000 0.00071 0.00071 2.02062 R33 2.02666 -0.00066 0.00000 0.00107 0.00107 2.02773 A1 2.08030 0.00133 0.00000 0.00094 0.00074 2.08104 A2 2.08162 0.00146 0.00000 0.00089 0.00068 2.08230 A3 2.11208 -0.00343 0.00000 -0.00808 -0.00875 2.10333 A4 2.11934 -0.00005 0.00000 -0.00642 -0.00731 2.11203 A5 2.08290 -0.00158 0.00000 -0.00472 -0.00592 2.07698 A6 2.04829 -0.00073 0.00000 -0.00887 -0.00982 2.03848 A7 2.08461 -0.00107 0.00000 -0.00467 -0.00588 2.07873 A8 2.11856 -0.00017 0.00000 -0.00647 -0.00731 2.11125 A9 2.04548 -0.00091 0.00000 -0.00915 -0.01004 2.03544 A10 2.07783 0.00106 0.00000 0.00068 0.00047 2.07830 A11 2.07934 0.00116 0.00000 0.00059 0.00038 2.07973 A12 2.11650 -0.00289 0.00000 -0.00758 -0.00821 2.10829 A13 2.11773 -0.00027 0.00000 -0.00659 -0.00755 2.11018 A14 2.08656 -0.00112 0.00000 -0.00479 -0.00591 2.08065 A15 2.04627 -0.00100 0.00000 -0.00876 -0.00977 2.03650 A16 2.08753 -0.00061 0.00000 -0.00472 -0.00582 2.08171 A17 2.11730 -0.00032 0.00000 -0.00669 -0.00760 2.10969 A18 2.04394 -0.00123 0.00000 -0.00900 -0.00998 2.03396 D1 0.16294 0.00579 0.00000 0.04952 0.04932 0.21225 D2 3.02562 -0.00420 0.00000 -0.03547 -0.03531 2.99031 D3 -3.12497 0.00084 0.00000 0.00016 0.00008 -3.12489 D4 -0.26229 -0.00915 0.00000 -0.08483 -0.08454 -0.34684 D5 -3.01539 0.00407 0.00000 0.03569 0.03549 -2.97991 D6 -0.16093 -0.00478 0.00000 -0.04818 -0.04799 -0.20892 D7 0.27263 0.00904 0.00000 0.08508 0.08475 0.35738 D8 3.12709 0.00018 0.00000 0.00121 0.00128 3.12837 D9 0.16146 0.00581 0.00000 0.04959 0.04939 0.21085 D10 3.02388 -0.00431 0.00000 -0.03604 -0.03587 2.98802 D11 -3.12920 0.00075 0.00000 0.00057 0.00051 -3.12869 D12 -0.26677 -0.00937 0.00000 -0.08505 -0.08475 -0.35152 D13 -3.01484 0.00415 0.00000 0.03607 0.03587 -2.97896 D14 -0.16015 -0.00487 0.00000 -0.04852 -0.04831 -0.20845 D15 0.27594 0.00921 0.00000 0.08513 0.08479 0.36074 D16 3.13064 0.00020 0.00000 0.00053 0.00061 3.13125 Item Value Threshold Converged? Maximum Force 0.009367 0.000450 NO RMS Force 0.003896 0.000300 NO Maximum Displacement 0.073896 0.001800 NO RMS Displacement 0.020575 0.001200 NO Predicted change in Energy=-7.859019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089111 1.501781 -2.020895 2 1 0 1.043601 2.574141 -2.076794 3 6 0 -0.070007 0.788626 -1.780157 4 1 0 -1.031782 1.260280 -1.840428 5 1 0 -0.049726 -0.276857 -1.863539 6 6 0 2.321015 0.879484 -1.959746 7 1 0 2.371503 -0.183153 -2.054698 8 1 0 3.225069 1.423569 -2.157236 9 6 0 1.294356 -0.048333 0.258038 10 1 0 1.302895 -1.123314 0.263587 11 6 0 0.082231 0.613183 0.228083 12 1 0 -0.836416 0.088019 0.403155 13 1 0 0.062813 1.674331 0.365286 14 6 0 2.476753 0.632738 0.047348 15 1 0 2.502284 1.692236 0.189261 16 1 0 3.419802 0.121857 0.079677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 C 1.382064 2.125130 0.000000 4 H 2.142214 2.467654 1.072894 0.000000 5 H 2.117844 3.060887 1.068933 1.824214 0.000000 6 C 1.381514 2.125405 2.399478 3.376461 2.639469 7 H 2.117705 3.060470 2.642101 3.702939 2.430570 8 H 2.141733 2.467607 3.376813 4.271745 3.701619 9 C 2.763786 3.520182 2.591568 3.395136 2.521878 10 H 3.486500 4.383581 3.117252 3.944504 2.659086 11 C 2.619411 3.175223 2.021629 2.436904 2.276943 12 H 3.403292 3.983141 2.417661 2.538903 2.426915 13 H 2.603252 2.781251 2.324874 2.496949 2.964366 14 C 2.637880 3.214800 3.138480 4.033277 3.295747 15 H 2.630232 2.835580 3.363301 4.098274 3.821527 16 H 3.427640 4.038613 4.010278 4.979901 3.996585 6 7 8 9 10 6 C 0.000000 7 H 1.068065 0.000000 8 H 1.073472 1.822263 0.000000 9 C 2.614085 2.554833 3.424572 0.000000 10 H 3.160851 2.720344 4.005215 1.075030 0.000000 11 C 3.141603 3.329565 4.027890 1.381212 2.122900 12 H 4.022324 4.050348 4.983468 2.140056 2.462409 13 H 3.337220 3.825783 4.052883 2.120323 3.061857 14 C 2.028192 2.257289 2.458775 1.380692 2.123305 15 H 2.304703 2.927377 2.469948 2.119764 3.061271 16 H 2.437331 2.397399 2.595410 2.139696 2.462838 11 12 13 14 15 11 C 0.000000 12 H 1.072549 0.000000 13 H 1.070157 1.823852 0.000000 14 C 2.401412 3.376449 2.648227 0.000000 15 H 2.650003 3.710281 2.445879 1.069264 0.000000 16 H 3.376804 4.268627 3.709599 1.073027 1.822070 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 -1.356092 -0.115657 0.287022 2 1 0 -1.809108 -0.168992 1.260204 3 6 0 -0.863039 -1.269585 -0.292158 4 1 0 -1.092999 -2.234768 0.116057 5 1 0 -0.541693 -1.241497 -1.311259 6 6 0 -1.069629 1.120749 -0.258705 7 1 0 -0.760153 1.179024 -1.279289 8 1 0 -1.458661 2.020845 0.178129 9 6 0 1.336808 0.100407 -0.296175 10 1 0 1.744208 0.116803 -1.290884 11 6 0 1.064546 -1.116513 0.297730 12 1 0 1.425746 -2.031337 -0.130049 13 1 0 0.794730 -1.143718 1.332957 14 6 0 0.883567 1.277841 0.264658 15 1 0 0.618623 1.295595 1.300426 16 1 0 1.102342 2.224593 -0.190520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6157079 4.2073366 2.5573103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3340742240 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=4687320. SCF Done: E(RHF) = -231.607415747 A.U. after 14 cycles Convg = 0.6314D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476696 0.000876795 -0.029767512 2 1 0.000057669 0.000196641 0.000906228 3 6 0.003476973 0.001031391 0.012900462 4 1 -0.000738257 -0.000684355 -0.003458859 5 1 -0.005239903 -0.000494106 -0.014513532 6 6 -0.003140205 -0.000549392 0.009853870 7 1 0.002638415 -0.000671206 -0.015961834 8 1 0.000047010 -0.000688280 -0.002111105 9 6 0.004601882 -0.001274013 0.034809340 10 1 -0.000058465 -0.000192656 -0.000886119 11 6 0.002094495 0.000390188 -0.013468098 12 1 -0.000374296 0.000378368 0.004258143 13 1 -0.002384903 -0.000413029 0.011610126 14 6 -0.005044124 0.001512309 -0.009216947 15 1 0.003926095 0.000119718 0.012118747 16 1 0.000614310 0.000461627 0.002927089 ------------------------------------------------------------------- Cartesian Forces: Max 0.034809340 RMS 0.008609215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007116328 RMS 0.002881247 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05348 0.01246 0.01434 0.01740 0.01777 Eigenvalues --- 0.01816 0.02123 0.02319 0.02326 0.02349 Eigenvalues --- 0.02482 0.03071 0.03365 0.03823 0.04029 Eigenvalues --- 0.04345 0.07358 0.09249 0.10088 0.10228 Eigenvalues --- 0.11658 0.12000 0.12223 0.12257 0.15100 Eigenvalues --- 0.15303 0.16430 0.17472 0.27323 0.35851 Eigenvalues --- 0.36315 0.36977 0.37820 0.38289 0.38833 Eigenvalues --- 0.39044 0.39535 0.40133 0.40295 0.46496 Eigenvalues --- 0.47729 0.482811000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 D9 1 0.36875 -0.35517 -0.21087 -0.20257 -0.19991 R23 D3 D1 D16 D14 1 -0.19888 -0.19812 -0.19559 -0.19103 -0.18854 RFO step: Lambda0=1.602775253D-05 Lambda=-1.41589332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.01967326 RMS(Int)= 0.00054345 Iteration 2 RMS(Cart)= 0.00039271 RMS(Int)= 0.00038404 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00038404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00015 0.00000 0.00016 0.00016 2.03120 R2 2.61172 -0.00131 0.00000 0.00353 0.00355 2.61527 R3 2.61068 -0.00225 0.00000 0.00388 0.00388 2.61457 R4 5.22280 0.00632 0.00000 0.05546 0.05545 5.27825 R5 4.94997 0.00117 0.00000 0.01940 0.01929 4.96926 R6 4.91943 0.00475 0.00000 0.08224 0.08237 5.00180 R7 4.98487 0.00035 0.00000 0.00840 0.00828 4.99315 R8 4.97042 0.00364 0.00000 0.06909 0.06924 5.03965 R9 2.02748 0.00003 0.00000 0.00147 0.00143 2.02891 R10 2.01999 -0.00104 0.00000 0.00145 0.00151 2.02150 R11 4.89735 0.00205 0.00000 0.03155 0.03131 4.92866 R12 3.82033 -0.00179 0.00000 -0.02032 -0.02018 3.80015 R13 4.56872 0.00169 0.00000 0.01502 0.01507 4.58379 R14 4.39338 0.00169 0.00000 0.02618 0.02609 4.41947 R15 4.60508 0.00092 0.00000 0.00540 0.00546 4.61055 R16 4.76566 0.00712 0.00000 0.11597 0.11622 4.88187 R17 4.30280 0.00332 0.00000 0.04741 0.04718 4.34998 R18 2.01835 -0.00119 0.00000 0.00201 0.00207 2.02042 R19 2.02857 -0.00005 0.00000 0.00127 0.00126 2.02983 R20 4.93991 0.00097 0.00000 0.01816 0.01790 4.95780 R21 3.83273 -0.00074 0.00000 -0.02247 -0.02230 3.81043 R22 4.35526 0.00402 0.00000 0.04370 0.04365 4.39890 R23 4.60589 0.00113 0.00000 0.00348 0.00352 4.60941 R24 4.82793 0.00572 0.00000 0.09991 0.10022 4.92816 R25 4.26566 0.00574 0.00000 0.06553 0.06528 4.33094 R26 4.64641 0.00022 0.00000 -0.00776 -0.00774 4.63867 R27 2.03151 0.00019 0.00000 0.00010 0.00010 2.03161 R28 2.61011 -0.00169 0.00000 0.00363 0.00368 2.61379 R29 2.60913 -0.00262 0.00000 0.00401 0.00403 2.61316 R30 2.02682 -0.00012 0.00000 0.00160 0.00157 2.02840 R31 2.02230 -0.00062 0.00000 0.00127 0.00128 2.02359 R32 2.02062 -0.00080 0.00000 0.00185 0.00184 2.02246 R33 2.02773 -0.00024 0.00000 0.00143 0.00141 2.02914 A1 2.08104 0.00072 0.00000 -0.00178 -0.00200 2.07904 A2 2.08230 0.00079 0.00000 -0.00202 -0.00225 2.08005 A3 2.10333 -0.00216 0.00000 -0.00456 -0.00517 2.09816 A4 2.11203 -0.00020 0.00000 -0.00823 -0.00892 2.10311 A5 2.07698 -0.00116 0.00000 -0.00273 -0.00367 2.07330 A6 2.03848 -0.00088 0.00000 -0.01264 -0.01343 2.02504 A7 2.07873 -0.00085 0.00000 -0.00290 -0.00384 2.07489 A8 2.11125 -0.00024 0.00000 -0.00822 -0.00888 2.10237 A9 2.03544 -0.00093 0.00000 -0.01239 -0.01313 2.02231 A10 2.07830 0.00057 0.00000 -0.00168 -0.00190 2.07641 A11 2.07973 0.00061 0.00000 -0.00198 -0.00220 2.07753 A12 2.10829 -0.00185 0.00000 -0.00464 -0.00524 2.10305 A13 2.11018 -0.00034 0.00000 -0.00823 -0.00898 2.10120 A14 2.08065 -0.00087 0.00000 -0.00323 -0.00411 2.07654 A15 2.03650 -0.00106 0.00000 -0.01234 -0.01319 2.02331 A16 2.08171 -0.00055 0.00000 -0.00334 -0.00418 2.07753 A17 2.10969 -0.00034 0.00000 -0.00826 -0.00898 2.10071 A18 2.03396 -0.00115 0.00000 -0.01217 -0.01298 2.02098 D1 0.21225 0.00420 0.00000 0.04332 0.04311 0.25536 D2 2.99031 -0.00304 0.00000 -0.03341 -0.03326 2.95705 D3 -3.12489 0.00046 0.00000 -0.00582 -0.00598 -3.13087 D4 -0.34684 -0.00678 0.00000 -0.08255 -0.08234 -0.42918 D5 -2.97991 0.00291 0.00000 0.03236 0.03218 -2.94772 D6 -0.20892 -0.00350 0.00000 -0.04277 -0.04259 -0.25151 D7 0.35738 0.00667 0.00000 0.08151 0.08127 0.43865 D8 3.12837 0.00025 0.00000 0.00638 0.00650 3.13487 D9 0.21085 0.00422 0.00000 0.04348 0.04327 0.25412 D10 2.98802 -0.00311 0.00000 -0.03384 -0.03367 2.95435 D11 -3.12869 0.00043 0.00000 -0.00487 -0.00503 -3.13372 D12 -0.35152 -0.00691 0.00000 -0.08219 -0.08197 -0.43350 D13 -2.97896 0.00297 0.00000 0.03272 0.03253 -2.94644 D14 -0.20845 -0.00355 0.00000 -0.04313 -0.04293 -0.25138 D15 0.36074 0.00677 0.00000 0.08108 0.08083 0.44156 D16 3.13125 0.00025 0.00000 0.00523 0.00537 3.13662 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.002881 0.000300 NO Maximum Displacement 0.071574 0.001800 NO RMS Displacement 0.019741 0.001200 NO Predicted change in Energy=-5.733300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090140 1.498357 -2.038412 2 1 0 1.050983 2.571615 -2.082169 3 6 0 -0.070704 0.792227 -1.775505 4 1 0 -1.028521 1.271879 -1.847980 5 1 0 -0.067082 -0.270138 -1.900795 6 6 0 2.320564 0.871091 -1.955593 7 1 0 2.370513 -0.188080 -2.092574 8 1 0 3.223573 1.413835 -2.164836 9 6 0 1.298582 -0.044651 0.280478 10 1 0 1.312520 -1.119633 0.285455 11 6 0 0.081203 0.609274 0.221336 12 1 0 -0.830895 0.077252 0.414160 13 1 0 0.051355 1.666280 0.390267 14 6 0 2.475632 0.640686 0.041579 15 1 0 2.505790 1.696680 0.212988 16 1 0 3.419847 0.131913 0.092542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074863 0.000000 3 C 1.383944 2.125664 0.000000 4 H 2.139224 2.463431 1.073653 0.000000 5 H 2.117942 3.059171 1.069734 1.817958 0.000000 6 C 1.383569 2.125944 2.399337 3.374697 2.646934 7 H 2.118102 3.058951 2.649732 3.707389 2.446504 8 H 2.138846 2.463217 3.374943 4.266245 3.705927 9 C 2.793130 3.533873 2.608136 3.417454 2.583377 10 H 3.507660 4.393103 3.133061 3.968797 2.721145 11 C 2.629617 3.177640 2.010950 2.439795 2.301911 12 H 3.424182 3.999371 2.425636 2.565827 2.462338 13 H 2.646838 2.816350 2.338682 2.516234 3.002117 14 C 2.642262 3.204438 3.131867 4.030872 3.326832 15 H 2.666871 2.854772 3.377938 4.113320 3.867315 16 H 3.440300 4.036463 4.013671 4.985290 4.036546 6 7 8 9 10 6 C 0.000000 7 H 1.069159 0.000000 8 H 1.074141 1.816332 0.000000 9 C 2.623556 2.607869 3.436908 0.000000 10 H 3.162504 2.764446 4.009303 1.075084 0.000000 11 C 3.134056 3.351253 4.026864 1.383159 2.123528 12 H 4.022139 4.074694 4.987623 2.137149 2.458318 13 H 3.359270 3.870613 4.081084 2.120122 3.059875 14 C 2.016390 2.291835 2.454678 1.382826 2.123918 15 H 2.327799 2.980979 2.499853 2.119939 3.059537 16 H 2.439193 2.445041 2.603383 2.136880 2.458538 11 12 13 14 15 11 C 0.000000 12 H 1.073382 0.000000 13 H 1.070837 1.817676 0.000000 14 C 2.401373 3.374818 2.655287 0.000000 15 H 2.657282 3.714362 2.461017 1.070241 0.000000 16 H 3.375056 4.263242 3.713443 1.073772 1.816178 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 -1.373656 -0.044189 0.285272 2 1 0 -1.811917 -0.068217 1.266435 3 6 0 -0.925969 -1.224730 -0.281474 4 1 0 -1.216904 -2.172115 0.131504 5 1 0 -0.650380 -1.227988 -1.315094 6 6 0 -1.005373 1.173190 -0.259354 7 1 0 -0.739549 1.216800 -1.294023 8 1 0 -1.355600 2.091667 0.173680 9 6 0 1.357988 0.034554 -0.292216 10 1 0 1.759655 0.035224 -1.289447 11 6 0 1.002491 -1.170605 0.286005 12 1 0 1.333079 -2.097246 -0.143178 13 1 0 0.768105 -1.195691 1.330575 14 6 0 0.941046 1.229882 0.264162 15 1 0 0.712266 1.264599 1.309088 16 1 0 1.222084 2.164356 -0.183905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6188189 4.1783272 2.5447412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9297460904 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=4687320. SCF Done: E(RHF) = -231.613122557 A.U. after 13 cycles Convg = 0.1893D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447500 0.000471115 -0.021180968 2 1 0.000046459 0.000152876 0.000555824 3 6 0.002322472 0.000794527 0.008469772 4 1 -0.000614600 -0.000452536 -0.002107880 5 1 -0.004128207 -0.000512451 -0.010509161 6 6 -0.001974382 -0.000084583 0.006532621 7 1 0.002207867 -0.000653457 -0.011357888 8 1 0.000121939 -0.000462861 -0.001244207 9 6 0.003179549 -0.000721145 0.024980225 10 1 -0.000022293 -0.000157537 -0.000543310 11 6 0.001427882 0.000181595 -0.008806100 12 1 -0.000427132 0.000252929 0.002683854 13 1 -0.002009958 -0.000158993 0.008362257 14 6 -0.003246141 0.000776416 -0.006093688 15 1 0.003038763 0.000266244 0.008475923 16 1 0.000525281 0.000307859 0.001782728 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980225 RMS 0.006075184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005466620 RMS 0.001992952 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05310 0.01237 0.01434 0.01741 0.01769 Eigenvalues --- 0.01809 0.02120 0.02310 0.02313 0.02378 Eigenvalues --- 0.02466 0.03066 0.03404 0.03812 0.04030 Eigenvalues --- 0.04338 0.07271 0.09205 0.09885 0.10035 Eigenvalues --- 0.11613 0.11915 0.12133 0.12215 0.15023 Eigenvalues --- 0.15218 0.16423 0.17472 0.27272 0.35806 Eigenvalues --- 0.36243 0.36953 0.37725 0.38262 0.38798 Eigenvalues --- 0.39044 0.39517 0.40004 0.40280 0.46476 Eigenvalues --- 0.47644 0.482461000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 D9 1 0.36973 -0.35454 -0.20978 -0.20117 -0.19845 R23 D3 D1 D16 D14 1 -0.19803 -0.19668 -0.19410 -0.18898 -0.18529 RFO step: Lambda0=8.439800336D-06 Lambda=-8.51086514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.01977390 RMS(Int)= 0.00046365 Iteration 2 RMS(Cart)= 0.00035884 RMS(Int)= 0.00029240 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00029240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 0.00013 0.00000 0.00045 0.00045 2.03164 R2 2.61527 -0.00054 0.00000 0.00423 0.00430 2.61958 R3 2.61457 -0.00118 0.00000 0.00455 0.00459 2.61916 R4 5.27825 0.00419 0.00000 0.05548 0.05543 5.33368 R5 4.96926 0.00094 0.00000 0.02348 0.02334 4.99259 R6 5.00180 0.00367 0.00000 0.08646 0.08652 5.08832 R7 4.99315 0.00042 0.00000 0.01398 0.01387 5.00703 R8 5.03965 0.00290 0.00000 0.07308 0.07315 5.11281 R9 2.02891 0.00018 0.00000 0.00167 0.00161 2.03052 R10 2.02150 -0.00044 0.00000 0.00245 0.00251 2.02401 R11 4.92866 0.00159 0.00000 0.03637 0.03613 4.96479 R12 3.80015 -0.00121 0.00000 -0.01176 -0.01160 3.78854 R13 4.58379 0.00106 0.00000 0.01379 0.01389 4.59768 R14 4.41947 0.00121 0.00000 0.02946 0.02940 4.44887 R15 4.61055 0.00053 0.00000 0.00425 0.00434 4.61489 R16 4.88187 0.00547 0.00000 0.12366 0.12382 5.00569 R17 4.34998 0.00238 0.00000 0.05185 0.05166 4.40164 R18 2.02042 -0.00048 0.00000 0.00303 0.00308 2.02350 R19 2.02983 0.00007 0.00000 0.00139 0.00137 2.03120 R20 4.95780 0.00090 0.00000 0.02479 0.02457 4.98237 R21 3.81043 -0.00053 0.00000 -0.01446 -0.01428 3.79614 R22 4.39890 0.00263 0.00000 0.04122 0.04120 4.44010 R23 4.60941 0.00069 0.00000 0.00423 0.00430 4.61371 R24 4.92816 0.00451 0.00000 0.10762 0.10783 5.03599 R25 4.33094 0.00385 0.00000 0.06383 0.06364 4.39458 R26 4.63867 0.00007 0.00000 -0.00669 -0.00666 4.63201 R27 2.03161 0.00015 0.00000 0.00034 0.00034 2.03195 R28 2.61379 -0.00074 0.00000 0.00452 0.00460 2.61839 R29 2.61316 -0.00139 0.00000 0.00484 0.00488 2.61804 R30 2.02840 0.00011 0.00000 0.00185 0.00179 2.03019 R31 2.02359 -0.00020 0.00000 0.00203 0.00205 2.02564 R32 2.02246 -0.00026 0.00000 0.00262 0.00262 2.02508 R33 2.02914 0.00000 0.00000 0.00162 0.00158 2.03071 A1 2.07904 0.00030 0.00000 -0.00415 -0.00437 2.07467 A2 2.08005 0.00033 0.00000 -0.00451 -0.00474 2.07531 A3 2.09816 -0.00121 0.00000 -0.00140 -0.00194 2.09622 A4 2.10311 -0.00022 0.00000 -0.00915 -0.00963 2.09348 A5 2.07330 -0.00078 0.00000 -0.00080 -0.00149 2.07182 A6 2.02504 -0.00079 0.00000 -0.01478 -0.01538 2.00966 A7 2.07489 -0.00061 0.00000 -0.00119 -0.00186 2.07302 A8 2.10237 -0.00022 0.00000 -0.00906 -0.00953 2.09284 A9 2.02231 -0.00076 0.00000 -0.01408 -0.01463 2.00768 A10 2.07641 0.00023 0.00000 -0.00366 -0.00387 2.07253 A11 2.07753 0.00024 0.00000 -0.00406 -0.00427 2.07326 A12 2.10305 -0.00106 0.00000 -0.00216 -0.00270 2.10034 A13 2.10120 -0.00030 0.00000 -0.00889 -0.00941 2.09180 A14 2.07654 -0.00061 0.00000 -0.00169 -0.00231 2.07423 A15 2.02331 -0.00090 0.00000 -0.01433 -0.01498 2.00832 A16 2.07753 -0.00043 0.00000 -0.00195 -0.00254 2.07499 A17 2.10071 -0.00027 0.00000 -0.00882 -0.00932 2.09139 A18 2.02098 -0.00090 0.00000 -0.01376 -0.01438 2.00660 D1 0.25536 0.00273 0.00000 0.03473 0.03454 0.28991 D2 2.95705 -0.00202 0.00000 -0.03184 -0.03172 2.92533 D3 -3.13087 0.00010 0.00000 -0.01251 -0.01269 3.13962 D4 -0.42918 -0.00466 0.00000 -0.07908 -0.07896 -0.50814 D5 -2.94772 0.00191 0.00000 0.02956 0.02941 -2.91831 D6 -0.25151 -0.00228 0.00000 -0.03514 -0.03500 -0.28651 D7 0.43865 0.00455 0.00000 0.07677 0.07662 0.51527 D8 3.13487 0.00036 0.00000 0.01207 0.01220 -3.13612 D9 0.25412 0.00274 0.00000 0.03490 0.03471 0.28883 D10 2.95435 -0.00207 0.00000 -0.03193 -0.03178 2.92257 D11 -3.13372 0.00009 0.00000 -0.01132 -0.01153 3.13794 D12 -0.43350 -0.00471 0.00000 -0.07815 -0.07802 -0.51151 D13 -2.94644 0.00195 0.00000 0.02972 0.02955 -2.91689 D14 -0.25138 -0.00230 0.00000 -0.03536 -0.03519 -0.28657 D15 0.44156 0.00460 0.00000 0.07592 0.07575 0.51731 D16 3.13662 0.00035 0.00000 0.01084 0.01101 -3.13556 Item Value Threshold Converged? Maximum Force 0.005467 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.069357 0.001800 NO RMS Displacement 0.019844 0.001200 NO Predicted change in Energy=-3.767033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090834 1.492619 -2.056881 2 1 0 1.057224 2.566726 -2.088526 3 6 0 -0.072756 0.794653 -1.773142 4 1 0 -1.025409 1.285315 -1.852310 5 1 0 -0.090860 -0.263612 -1.937213 6 6 0 2.321543 0.863591 -1.953557 7 1 0 2.377681 -0.191190 -2.129276 8 1 0 3.222137 1.409181 -2.169423 9 6 0 1.302506 -0.039020 0.304384 10 1 0 1.321118 -1.114108 0.309852 11 6 0 0.079253 0.605868 0.216962 12 1 0 -0.826150 0.065232 0.422254 13 1 0 0.034340 1.658519 0.414258 14 6 0 2.476064 0.647237 0.037605 15 1 0 2.516106 1.700048 0.233476 16 1 0 3.419870 0.137527 0.102478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075099 0.000000 3 C 1.386220 2.125221 0.000000 4 H 2.136191 2.456660 1.074506 0.000000 5 H 2.120158 3.058073 1.071061 1.811012 0.000000 6 C 1.386000 2.125415 2.402076 3.374935 2.662807 7 H 2.120478 3.058000 2.665213 3.719919 2.477060 8 H 2.135902 2.456278 3.375056 4.261168 3.718616 9 C 2.822463 3.546279 2.627256 3.438660 2.648899 10 H 3.528382 4.401181 3.150416 3.992288 2.786813 11 C 2.641967 3.180671 2.004810 2.442092 2.329250 12 H 3.443598 4.013550 2.432986 2.588812 2.493165 13 H 2.692625 2.852202 2.354241 2.529759 3.039684 14 C 2.649605 3.196557 3.130020 4.029794 3.364320 15 H 2.705580 2.875963 3.398303 4.130961 3.919709 16 H 3.453044 4.035294 4.018483 4.989902 4.080009 6 7 8 9 10 6 C 0.000000 7 H 1.070789 0.000000 8 H 1.074866 1.809946 0.000000 9 C 2.636558 2.664931 3.449926 0.000000 10 H 3.167832 2.813796 4.015926 1.075263 0.000000 11 C 3.131364 3.379779 4.027141 1.385594 2.123482 12 H 4.023658 4.103728 4.991153 2.134464 2.452394 13 H 3.386702 3.922018 4.110915 2.121781 3.058457 14 C 2.008833 2.325513 2.451154 1.385409 2.123759 15 H 2.349602 3.029610 2.521311 2.121841 3.058316 16 H 2.441469 2.484942 2.611079 2.134284 2.452418 11 12 13 14 15 11 C 0.000000 12 H 1.074330 0.000000 13 H 1.071922 1.810820 0.000000 14 C 2.403869 3.375100 2.669564 0.000000 15 H 2.671283 3.725444 2.488688 1.071625 0.000000 16 H 3.375230 4.258658 3.724572 1.074608 1.809812 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 -1.387549 -0.019830 0.282592 2 1 0 -1.808239 -0.031675 1.271893 3 6 0 -0.947071 -1.211607 -0.271711 4 1 0 -1.260763 -2.148209 0.151300 5 1 0 -0.717477 -1.238724 -1.317524 6 6 0 -0.983077 1.190165 -0.258990 7 1 0 -0.760718 1.237929 -1.305348 8 1 0 -1.322467 2.112438 0.176399 9 6 0 1.376583 0.014306 -0.287237 10 1 0 1.772308 0.012820 -1.287032 11 6 0 0.981641 -1.188962 0.274935 12 1 0 1.309090 -2.115275 -0.159700 13 1 0 0.780849 -1.226924 1.327198 14 6 0 0.956768 1.214745 0.262362 15 1 0 0.760155 1.261646 1.314752 16 1 0 1.263489 2.143072 -0.183635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137698 4.1429964 2.5265446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3673119174 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=4687320. SCF Done: E(RHF) = -231.616883485 A.U. after 12 cycles Convg = 0.7874D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291092 0.000064894 -0.012880316 2 1 0.000021411 0.000103539 0.000199764 3 6 0.001340972 0.000560656 0.004510257 4 1 -0.000428598 -0.000176440 -0.001049624 5 1 -0.002710419 -0.000409000 -0.006581443 6 6 -0.001126022 0.000177539 0.003405480 7 1 0.001483985 -0.000481113 -0.006969542 8 1 0.000120000 -0.000201177 -0.000566122 9 6 0.001925988 -0.000216195 0.015427153 10 1 0.000002136 -0.000116153 -0.000198384 11 6 0.000894614 0.000026934 -0.004668564 12 1 -0.000359283 0.000067042 0.001401057 13 1 -0.001344232 -0.000015696 0.005152354 14 6 -0.001822622 0.000265051 -0.003122051 15 1 0.001927235 0.000244591 0.005079427 16 1 0.000365927 0.000105529 0.000860554 ------------------------------------------------------------------- Cartesian Forces: Max 0.015427153 RMS 0.003661102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003569867 RMS 0.001198540 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.05272 0.01211 0.01433 0.01730 0.01742 Eigenvalues --- 0.01821 0.02118 0.02292 0.02304 0.02407 Eigenvalues --- 0.02449 0.03059 0.03421 0.03802 0.04028 Eigenvalues --- 0.04330 0.07164 0.09157 0.09660 0.09822 Eigenvalues --- 0.11565 0.11834 0.12051 0.12170 0.14938 Eigenvalues --- 0.15122 0.16415 0.17469 0.27218 0.35760 Eigenvalues --- 0.36174 0.36930 0.37617 0.38240 0.38771 Eigenvalues --- 0.39044 0.39502 0.39855 0.40253 0.46450 Eigenvalues --- 0.47549 0.481991000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 R23 1 0.37032 -0.35416 -0.20883 -0.19936 -0.19727 D9 D3 D1 D16 D14 1 -0.19663 -0.19483 -0.19226 -0.18714 -0.18230 RFO step: Lambda0=3.707742561D-06 Lambda=-3.89417648D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.02061981 RMS(Int)= 0.00038785 Iteration 2 RMS(Cart)= 0.00034085 RMS(Int)= 0.00020040 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 0.00010 0.00000 0.00073 0.00073 2.03237 R2 2.61958 -0.00024 0.00000 0.00430 0.00441 2.62399 R3 2.61916 -0.00064 0.00000 0.00454 0.00463 2.62379 R4 5.33368 0.00244 0.00000 0.05690 0.05683 5.39051 R5 4.99259 0.00067 0.00000 0.02963 0.02949 5.02208 R6 5.08832 0.00237 0.00000 0.08896 0.08896 5.17728 R7 5.00703 0.00039 0.00000 0.02147 0.02139 5.02842 R8 5.11281 0.00191 0.00000 0.07527 0.07527 5.18808 R9 2.03052 0.00020 0.00000 0.00168 0.00162 2.03214 R10 2.02401 -0.00010 0.00000 0.00323 0.00328 2.02729 R11 4.96479 0.00110 0.00000 0.04355 0.04335 5.00814 R12 3.78854 -0.00060 0.00000 0.00112 0.00128 3.78982 R13 4.59768 0.00061 0.00000 0.01604 0.01617 4.61385 R14 4.44887 0.00076 0.00000 0.03413 0.03410 4.48297 R15 4.61489 0.00030 0.00000 0.00676 0.00687 4.62175 R16 5.00569 0.00357 0.00000 0.13011 0.13018 5.13587 R17 4.40164 0.00150 0.00000 0.05804 0.05791 4.45955 R18 2.02350 -0.00012 0.00000 0.00368 0.00373 2.02722 R19 2.03120 0.00009 0.00000 0.00135 0.00133 2.03253 R20 4.98237 0.00072 0.00000 0.03372 0.03355 5.01592 R21 3.79614 -0.00020 0.00000 -0.00228 -0.00210 3.79405 R22 4.44010 0.00150 0.00000 0.04043 0.04044 4.48054 R23 4.61371 0.00041 0.00000 0.00788 0.00798 4.62168 R24 5.03599 0.00299 0.00000 0.11390 0.11401 5.15000 R25 4.39458 0.00225 0.00000 0.06408 0.06395 4.45853 R26 4.63201 0.00004 0.00000 -0.00233 -0.00229 4.62972 R27 2.03195 0.00012 0.00000 0.00057 0.00057 2.03252 R28 2.61839 -0.00031 0.00000 0.00479 0.00490 2.62329 R29 2.61804 -0.00073 0.00000 0.00500 0.00507 2.62311 R30 2.03019 0.00018 0.00000 0.00189 0.00181 2.03200 R31 2.02564 0.00000 0.00000 0.00255 0.00257 2.02821 R32 2.02508 -0.00002 0.00000 0.00302 0.00301 2.02809 R33 2.03071 0.00009 0.00000 0.00163 0.00157 2.03228 A1 2.07467 0.00006 0.00000 -0.00606 -0.00624 2.06843 A2 2.07531 0.00006 0.00000 -0.00646 -0.00665 2.06866 A3 2.09622 -0.00053 0.00000 0.00189 0.00147 2.09769 A4 2.09348 -0.00017 0.00000 -0.00936 -0.00965 2.08383 A5 2.07182 -0.00048 0.00000 0.00108 0.00064 2.07246 A6 2.00966 -0.00049 0.00000 -0.01480 -0.01521 1.99445 A7 2.07302 -0.00040 0.00000 0.00053 0.00011 2.07313 A8 2.09284 -0.00015 0.00000 -0.00914 -0.00943 2.08341 A9 2.00768 -0.00045 0.00000 -0.01378 -0.01415 1.99353 A10 2.07253 0.00004 0.00000 -0.00517 -0.00532 2.06721 A11 2.07326 0.00004 0.00000 -0.00557 -0.00573 2.06752 A12 2.10034 -0.00050 0.00000 0.00029 -0.00015 2.10019 A13 2.09180 -0.00020 0.00000 -0.00871 -0.00901 2.08278 A14 2.07423 -0.00039 0.00000 -0.00013 -0.00052 2.07371 A15 2.00832 -0.00055 0.00000 -0.01419 -0.01462 1.99370 A16 2.07499 -0.00030 0.00000 -0.00053 -0.00087 2.07412 A17 2.09139 -0.00017 0.00000 -0.00852 -0.00882 2.08258 A18 2.00660 -0.00052 0.00000 -0.01332 -0.01372 1.99288 D1 0.28991 0.00144 0.00000 0.02330 0.02316 0.31307 D2 2.92533 -0.00117 0.00000 -0.03100 -0.03093 2.89440 D3 3.13962 -0.00014 0.00000 -0.01871 -0.01889 3.12073 D4 -0.50814 -0.00276 0.00000 -0.07301 -0.07298 -0.58112 D5 -2.91831 0.00109 0.00000 0.02752 0.02742 -2.89089 D6 -0.28651 -0.00120 0.00000 -0.02470 -0.02461 -0.31111 D7 0.51527 0.00268 0.00000 0.06947 0.06941 0.58468 D8 -3.13612 0.00039 0.00000 0.01726 0.01738 -3.11873 D9 0.28883 0.00145 0.00000 0.02352 0.02337 0.31220 D10 2.92257 -0.00118 0.00000 -0.03041 -0.03030 2.89226 D11 3.13794 -0.00014 0.00000 -0.01761 -0.01783 3.12011 D12 -0.51151 -0.00277 0.00000 -0.07155 -0.07150 -0.58301 D13 -2.91689 0.00110 0.00000 0.02724 0.02711 -2.88978 D14 -0.28657 -0.00119 0.00000 -0.02471 -0.02459 -0.31115 D15 0.51731 0.00269 0.00000 0.06832 0.06825 0.58556 D16 -3.13556 0.00040 0.00000 0.01637 0.01655 -3.11900 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.067598 0.001800 NO RMS Displacement 0.020704 0.001200 NO Predicted change in Energy=-1.968274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091201 1.485180 -2.076162 2 1 0 1.062197 2.560066 -2.097175 3 6 0 -0.076045 0.796398 -1.774160 4 1 0 -1.022337 1.300919 -1.854148 5 1 0 -0.119641 -0.256911 -1.972984 6 6 0 2.323642 0.857391 -1.954684 7 1 0 2.391501 -0.192392 -2.164844 8 1 0 3.220683 1.409734 -2.171680 9 6 0 1.306149 -0.032049 0.329822 10 1 0 1.328803 -1.107342 0.338278 11 6 0 0.076722 0.602481 0.216077 12 1 0 -0.822050 0.051564 0.428072 13 1 0 0.013247 1.650836 0.437107 14 6 0 2.477846 0.651990 0.036543 15 1 0 2.531650 1.702202 0.250917 16 1 0 3.419932 0.138519 0.109964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075483 0.000000 3 C 1.388556 2.123783 0.000000 4 H 2.133140 2.447406 1.075364 0.000000 5 H 2.124069 3.057373 1.072797 1.804388 0.000000 6 C 1.388447 2.123829 2.407240 3.376744 2.685450 7 H 2.124356 3.057393 2.686842 3.739091 2.519287 8 H 2.132958 2.447014 3.376776 4.256276 3.738309 9 C 2.852533 3.559338 2.650193 3.459533 2.717785 10 H 3.550654 4.410486 3.171784 4.016753 2.857123 11 C 2.657571 3.186602 2.005488 2.445726 2.359894 12 H 3.462222 4.027387 2.441542 2.609508 2.520636 13 H 2.739699 2.889564 2.372285 2.538646 3.076638 14 C 2.660923 3.193363 3.133984 4.030769 3.407527 15 H 2.745413 2.899786 3.423666 4.150078 3.976582 16 H 3.466357 4.036616 4.025491 4.994263 4.125968 6 7 8 9 10 6 C 0.000000 7 H 1.072761 0.000000 8 H 1.075570 1.803994 0.000000 9 C 2.654311 2.725262 3.464345 0.000000 10 H 3.179238 2.869160 4.026756 1.075564 0.000000 11 C 3.134619 3.414499 4.029582 1.388185 2.122766 12 H 4.027688 4.136380 4.994700 2.132106 2.444850 13 H 3.418793 3.977905 4.141442 2.124902 3.057450 14 C 2.007724 2.359351 2.449945 1.388091 2.122873 15 H 2.371002 3.073276 2.535603 2.125019 3.057452 16 H 2.445690 2.518317 2.619462 2.132020 2.444815 11 12 13 14 15 11 C 0.000000 12 H 1.075288 0.000000 13 H 1.073281 1.804294 0.000000 14 C 2.408335 3.376851 2.689311 0.000000 15 H 2.690218 3.742098 2.525798 1.073218 0.000000 16 H 3.376918 4.254782 3.741607 1.075439 1.803889 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 -1.401201 -0.007328 0.279298 2 1 0 -1.804689 -0.011861 1.276214 3 6 0 -0.960893 -1.207379 -0.263007 4 1 0 -1.284162 -2.134707 0.175136 5 1 0 -0.775271 -1.259290 -1.318347 6 6 0 -0.974459 1.199817 -0.257802 7 1 0 -0.792463 1.259933 -1.313302 8 1 0 -1.306943 2.121495 0.185837 9 6 0 1.395630 0.005046 -0.281528 10 1 0 1.787094 0.004122 -1.283324 11 6 0 0.973922 -1.199495 0.264640 12 1 0 1.301113 -2.122517 -0.179455 13 1 0 0.802886 -1.256036 1.322695 14 6 0 0.965464 1.208820 0.259472 15 1 0 0.796183 1.269748 1.317503 16 1 0 1.285482 2.132225 -0.189394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021216 4.0967562 2.5017200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6233976720 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=4687320. SCF Done: E(RHF) = -231.618863371 A.U. after 12 cycles Convg = 0.5865D-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 -0.000070428 -0.000250323 -0.005121182 2 1 -0.000003860 0.000038067 -0.000062139 3 6 0.000560268 0.000325035 0.001277095 4 1 -0.000200065 0.000063694 -0.000318702 5 1 -0.001122758 -0.000207573 -0.002814922 6 6 -0.000543320 0.000214384 0.000777598 7 1 0.000584359 -0.000206298 -0.002905742 8 1 0.000054692 0.000026758 -0.000112637 9 6 0.000821284 0.000151856 0.006380199 10 1 0.000012738 -0.000052754 0.000050538 11 6 0.000466110 -0.000053218 -0.001325478 12 1 -0.000190678 -0.000104524 0.000464826 13 1 -0.000511625 0.000021316 0.002094848 14 6 -0.000743173 0.000011233 -0.000632815 15 1 0.000726901 0.000099402 0.002031450 16 1 0.000159555 -0.000077056 0.000217062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380199 RMS 0.001454233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001550639 RMS 0.000497410 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.05239 0.01163 0.01433 0.01692 0.01740 Eigenvalues --- 0.01835 0.02115 0.02275 0.02295 0.02430 Eigenvalues --- 0.02434 0.03051 0.03421 0.03792 0.04026 Eigenvalues --- 0.04322 0.07048 0.09106 0.09435 0.09607 Eigenvalues --- 0.11517 0.11762 0.11985 0.12127 0.14853 Eigenvalues --- 0.15029 0.16405 0.17458 0.27166 0.35717 Eigenvalues --- 0.36118 0.36908 0.37509 0.38225 0.38752 Eigenvalues --- 0.39043 0.39490 0.39701 0.40217 0.46415 Eigenvalues --- 0.47452 0.481381000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 D11 R23 1 0.37045 -0.35407 -0.20807 -0.19738 -0.19665 D9 D3 D1 D16 D14 1 -0.19464 -0.19282 -0.19024 -0.18565 -0.17984 RFO step: Lambda0=9.577945905D-07 Lambda=-8.30203241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01596341 RMS(Int)= 0.00015652 Iteration 2 RMS(Cart)= 0.00015931 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 0.00004 0.00000 0.00069 0.00069 2.03306 R2 2.62399 -0.00025 0.00000 0.00236 0.00243 2.62643 R3 2.62379 -0.00045 0.00000 0.00245 0.00251 2.62629 R4 5.39051 0.00101 0.00000 0.04344 0.04339 5.43390 R5 5.02208 0.00033 0.00000 0.02856 0.02851 5.05059 R6 5.17728 0.00098 0.00000 0.06409 0.06406 5.24134 R7 5.02842 0.00023 0.00000 0.02341 0.02339 5.05180 R8 5.18808 0.00078 0.00000 0.05439 0.05436 5.24244 R9 2.03214 0.00012 0.00000 0.00116 0.00114 2.03328 R10 2.02729 0.00000 0.00000 0.00269 0.00271 2.03000 R11 5.00814 0.00054 0.00000 0.03992 0.03984 5.04798 R12 3.78982 -0.00008 0.00000 0.01603 0.01609 3.80591 R13 4.61385 0.00031 0.00000 0.01888 0.01896 4.63280 R14 4.48297 0.00034 0.00000 0.03005 0.03005 4.51302 R15 4.62175 0.00018 0.00000 0.01243 0.01247 4.63423 R16 5.13587 0.00155 0.00000 0.09776 0.09775 5.23362 R17 4.45955 0.00068 0.00000 0.04911 0.04908 4.50863 R18 2.02722 -0.00004 0.00000 0.00282 0.00284 2.03006 R19 2.03253 0.00003 0.00000 0.00087 0.00086 2.03339 R20 5.01592 0.00040 0.00000 0.03375 0.03369 5.04961 R21 3.79405 0.00011 0.00000 0.01284 0.01291 3.80696 R22 4.48054 0.00062 0.00000 0.03144 0.03145 4.51200 R23 4.62168 0.00023 0.00000 0.01303 0.01308 4.63477 R24 5.15000 0.00130 0.00000 0.08586 0.08587 5.23587 R25 4.45853 0.00095 0.00000 0.04969 0.04966 4.50818 R26 4.62972 0.00008 0.00000 0.00638 0.00640 4.63613 R27 2.03252 0.00005 0.00000 0.00055 0.00055 2.03307 R28 2.62329 -0.00024 0.00000 0.00293 0.00299 2.62628 R29 2.62311 -0.00045 0.00000 0.00298 0.00302 2.62613 R30 2.03200 0.00012 0.00000 0.00132 0.00128 2.03328 R31 2.02821 0.00003 0.00000 0.00195 0.00196 2.03016 R32 2.02809 0.00000 0.00000 0.00211 0.00211 2.03020 R33 2.03228 0.00006 0.00000 0.00109 0.00106 2.03334 A1 2.06843 -0.00004 0.00000 -0.00523 -0.00528 2.06315 A2 2.06866 -0.00003 0.00000 -0.00543 -0.00549 2.06317 A3 2.09769 -0.00013 0.00000 0.00424 0.00413 2.10182 A4 2.08383 -0.00010 0.00000 -0.00638 -0.00645 2.07737 A5 2.07246 -0.00024 0.00000 0.00204 0.00193 2.07439 A6 1.99445 -0.00011 0.00000 -0.00865 -0.00877 1.98568 A7 2.07313 -0.00022 0.00000 0.00146 0.00136 2.07450 A8 2.08341 -0.00007 0.00000 -0.00602 -0.00609 2.07732 A9 1.99353 -0.00009 0.00000 -0.00777 -0.00787 1.98566 A10 2.06721 -0.00002 0.00000 -0.00424 -0.00428 2.06293 A11 2.06752 -0.00002 0.00000 -0.00446 -0.00450 2.06302 A12 2.10019 -0.00015 0.00000 0.00226 0.00211 2.10230 A13 2.08278 -0.00010 0.00000 -0.00552 -0.00558 2.07720 A14 2.07371 -0.00020 0.00000 0.00095 0.00086 2.07457 A15 1.99370 -0.00014 0.00000 -0.00805 -0.00817 1.98553 A16 2.07412 -0.00017 0.00000 0.00053 0.00046 2.07459 A17 2.08258 -0.00008 0.00000 -0.00527 -0.00533 2.07725 A18 1.99288 -0.00012 0.00000 -0.00725 -0.00736 1.98553 D1 0.31307 0.00044 0.00000 0.00584 0.00580 0.31887 D2 2.89440 -0.00047 0.00000 -0.02197 -0.02196 2.87245 D3 3.12073 -0.00020 0.00000 -0.01666 -0.01674 3.10399 D4 -0.58112 -0.00111 0.00000 -0.04447 -0.04450 -0.62562 D5 -2.89089 0.00042 0.00000 0.01879 0.01877 -2.87212 D6 -0.31111 -0.00033 0.00000 -0.00739 -0.00737 -0.31849 D7 0.58468 0.00107 0.00000 0.04125 0.04127 0.62595 D8 -3.11873 0.00031 0.00000 0.01508 0.01513 -3.10360 D9 0.31220 0.00044 0.00000 0.00626 0.00621 0.31841 D10 2.89226 -0.00045 0.00000 -0.02061 -0.02057 2.87169 D11 3.12011 -0.00021 0.00000 -0.01616 -0.01626 3.10385 D12 -0.58301 -0.00110 0.00000 -0.04302 -0.04305 -0.62606 D13 -2.88978 0.00041 0.00000 0.01803 0.01799 -2.87178 D14 -0.31115 -0.00032 0.00000 -0.00729 -0.00726 -0.31841 D15 0.58556 0.00106 0.00000 0.04042 0.04043 0.62598 D16 -3.11900 0.00033 0.00000 0.01509 0.01518 -3.10383 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.048840 0.001800 NO RMS Displacement 0.016011 0.001200 NO Predicted change in Energy=-4.347341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091262 1.479268 -2.090485 2 1 0 1.064791 2.554672 -2.106467 3 6 0 -0.079288 0.797834 -1.778831 4 1 0 -1.020113 1.314286 -1.855177 5 1 0 -0.142377 -0.251732 -1.998829 6 6 0 2.325654 0.854360 -1.959204 7 1 0 2.404357 -0.191839 -2.190101 8 1 0 3.219468 1.414086 -2.172817 9 6 0 1.308654 -0.026806 0.349385 10 1 0 1.333927 -1.102272 0.363344 11 6 0 0.074798 0.599422 0.219442 12 1 0 -0.819357 0.039990 0.432093 13 1 0 -0.003128 1.645218 0.452668 14 6 0 2.480005 0.653684 0.039382 15 1 0 2.544750 1.702735 0.261857 16 1 0 3.420097 0.135680 0.114682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389844 2.121966 0.000000 4 H 2.130843 2.438960 1.075966 0.000000 5 H 2.127587 3.056917 1.074229 1.800964 0.000000 6 C 1.389773 2.121915 2.412359 3.378833 2.704845 7 H 2.127613 3.056919 2.705011 3.756005 2.554608 8 H 2.130795 2.438847 3.378873 4.252634 3.755958 9 C 2.875497 3.571373 2.671277 3.475885 2.769511 10 H 3.569946 4.421045 3.193196 4.037709 2.912517 11 C 2.672656 3.195769 2.014003 2.452327 2.385866 12 H 3.476403 4.039545 2.451574 2.625974 2.540233 13 H 2.773599 2.918343 2.388190 2.543605 3.102845 14 C 2.673299 3.197069 3.142715 4.034423 3.442523 15 H 2.774180 2.919766 3.445117 4.164249 4.018867 16 H 3.477278 4.041348 4.033551 4.998492 4.160317 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076023 1.801027 0.000000 9 C 2.672139 2.770702 3.476907 0.000000 10 H 3.194709 2.914583 4.039732 1.075853 0.000000 11 C 3.142904 3.443666 4.034294 1.389765 2.121763 12 H 4.033930 4.161967 4.998579 2.130664 2.438467 13 H 3.444679 4.019327 4.163138 2.127699 3.056861 14 C 2.014557 2.385628 2.453332 1.389688 2.121751 15 H 2.387647 3.101809 2.542872 2.127654 3.056871 16 H 2.452613 2.539886 2.628160 2.130652 2.438537 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074317 1.800947 0.000000 14 C 2.412548 3.378850 2.705531 0.000000 15 H 2.705506 3.756450 2.555660 1.074336 0.000000 16 H 3.378913 4.252396 3.756516 1.075998 1.800988 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 -1.411299 -0.001694 0.276924 2 1 0 -1.804460 -0.002631 1.278360 3 6 0 -0.971968 -1.207108 -0.257522 4 1 0 -1.296275 -2.127852 0.194980 5 1 0 -0.815057 -1.277496 -1.317896 6 6 0 -0.975184 1.205249 -0.256519 7 1 0 -0.818722 1.277109 -1.316893 8 1 0 -1.301686 2.124779 0.197009 9 6 0 1.410273 0.001302 -0.277334 10 1 0 1.801475 0.001192 -1.279542 11 6 0 0.974986 -1.205175 0.257816 12 1 0 1.300462 -2.124967 -0.195775 13 1 0 0.820899 -1.276442 1.318634 14 6 0 0.972874 1.207371 0.256811 15 1 0 0.818584 1.279217 1.317579 16 1 0 1.296691 2.127427 -0.197515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903296 4.0494034 2.4774017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9141913332 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=4687320. SCF Done: E(RHF) = -231.619313074 A.U. after 11 cycles Convg = 0.6359D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059427 -0.000254972 -0.000204273 2 1 -0.000007630 -0.000027097 -0.000073686 3 6 0.000179633 0.000068473 -0.000259684 4 1 -0.000000476 0.000099551 -0.000021664 5 1 -0.000009177 0.000034849 -0.000276023 6 6 -0.000267587 0.000001894 -0.000398223 7 1 -0.000044750 0.000061070 -0.000278164 8 1 -0.000033609 0.000073088 0.000033657 9 6 0.000098506 0.000222181 0.000441433 10 1 0.000006609 0.000017169 0.000059822 11 6 0.000225337 -0.000017328 0.000235137 12 1 0.000008412 -0.000102280 0.000043365 13 1 0.000062945 -0.000050455 0.000113582 14 6 -0.000213652 0.000038881 0.000443747 15 1 -0.000041672 -0.000074713 0.000151359 16 1 -0.000022314 -0.000090312 -0.000010384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443747 RMS 0.000165123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358345 RMS 0.000112378 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.05220 0.01080 0.01433 0.01667 0.01740 Eigenvalues --- 0.01860 0.02114 0.02267 0.02290 0.02426 Eigenvalues --- 0.02444 0.03047 0.03421 0.03787 0.04024 Eigenvalues --- 0.04316 0.06964 0.09069 0.09298 0.09474 Eigenvalues --- 0.11488 0.11724 0.11953 0.12099 0.14804 Eigenvalues --- 0.14976 0.16398 0.17448 0.27136 0.35696 Eigenvalues --- 0.36093 0.36899 0.37446 0.38223 0.38745 Eigenvalues --- 0.39043 0.39483 0.39603 0.40185 0.46389 Eigenvalues --- 0.47387 0.480621000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 R23 D11 1 0.37026 -0.35415 -0.20770 -0.19636 -0.19607 D9 D3 D1 D16 D8 1 -0.19342 -0.19147 -0.18898 -0.18491 -0.17857 RFO step: Lambda0=4.855731125D-08 Lambda=-1.46922952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227103 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00003 0.00000 0.00004 0.00004 2.03310 R2 2.62643 -0.00031 0.00000 -0.00061 -0.00061 2.62581 R3 2.62629 -0.00036 0.00000 -0.00059 -0.00059 2.62571 R4 5.43390 0.00014 0.00000 0.00608 0.00608 5.43998 R5 5.05059 0.00002 0.00000 0.00595 0.00595 5.05653 R6 5.24134 0.00001 0.00000 0.00584 0.00584 5.24718 R7 5.05180 0.00000 0.00000 0.00521 0.00522 5.05702 R8 5.24244 -0.00003 0.00000 0.00515 0.00515 5.24759 R9 2.03328 -0.00001 0.00000 0.00012 0.00012 2.03340 R10 2.03000 -0.00008 0.00000 0.00018 0.00018 2.03018 R11 5.04798 0.00006 0.00000 0.00802 0.00802 5.05600 R12 3.80591 0.00014 0.00000 0.00810 0.00810 3.81402 R13 4.63280 0.00012 0.00000 0.00701 0.00701 4.63981 R14 4.51302 0.00006 0.00000 0.00566 0.00566 4.51868 R15 4.63423 0.00009 0.00000 0.00601 0.00601 4.64024 R16 5.23362 0.00011 0.00000 0.01185 0.01185 5.24547 R17 4.50863 0.00013 0.00000 0.00906 0.00906 4.51769 R18 2.03006 -0.00013 0.00000 0.00010 0.00010 2.03016 R19 2.03339 -0.00004 0.00000 0.00002 0.00003 2.03341 R20 5.04961 0.00003 0.00000 0.00699 0.00699 5.05660 R21 3.80696 0.00020 0.00000 0.00749 0.00749 3.81445 R22 4.51200 0.00014 0.00000 0.00627 0.00627 4.51827 R23 4.63477 0.00010 0.00000 0.00547 0.00547 4.64024 R24 5.23587 0.00006 0.00000 0.01027 0.01027 5.24614 R25 4.50818 0.00020 0.00000 0.00921 0.00921 4.51739 R26 4.63613 0.00007 0.00000 0.00460 0.00459 4.64072 R27 2.03307 -0.00002 0.00000 0.00003 0.00003 2.03310 R28 2.62628 -0.00030 0.00000 -0.00044 -0.00044 2.62584 R29 2.62613 -0.00034 0.00000 -0.00041 -0.00041 2.62572 R30 2.03328 -0.00001 0.00000 0.00014 0.00014 2.03341 R31 2.03016 -0.00006 0.00000 0.00000 0.00000 2.03017 R32 2.03020 -0.00011 0.00000 -0.00004 -0.00004 2.03016 R33 2.03334 -0.00003 0.00000 0.00007 0.00007 2.03341 A1 2.06315 0.00001 0.00000 -0.00040 -0.00040 2.06275 A2 2.06317 0.00002 0.00000 -0.00038 -0.00038 2.06279 A3 2.10182 -0.00004 0.00000 0.00102 0.00102 2.10283 A4 2.07737 -0.00005 0.00000 -0.00045 -0.00045 2.07693 A5 2.07439 -0.00008 0.00000 0.00010 0.00010 2.07450 A6 1.98568 0.00010 0.00000 0.00046 0.00046 1.98614 A7 2.07450 -0.00006 0.00000 0.00003 0.00004 2.07453 A8 2.07732 -0.00003 0.00000 -0.00033 -0.00033 2.07700 A9 1.98566 0.00008 0.00000 0.00052 0.00052 1.98618 A10 2.06293 0.00001 0.00000 -0.00020 -0.00020 2.06273 A11 2.06302 0.00001 0.00000 -0.00022 -0.00022 2.06280 A12 2.10230 -0.00005 0.00000 0.00057 0.00057 2.10287 A13 2.07720 -0.00005 0.00000 -0.00029 -0.00029 2.07691 A14 2.07457 -0.00007 0.00000 -0.00004 -0.00004 2.07453 A15 1.98553 0.00009 0.00000 0.00058 0.00058 1.98612 A16 2.07459 -0.00004 0.00000 -0.00004 -0.00004 2.07455 A17 2.07725 -0.00004 0.00000 -0.00026 -0.00026 2.07699 A18 1.98553 0.00008 0.00000 0.00065 0.00065 1.98618 D1 0.31887 -0.00001 0.00000 -0.00225 -0.00225 0.31662 D2 2.87245 -0.00004 0.00000 -0.00188 -0.00188 2.87057 D3 3.10399 -0.00008 0.00000 -0.00158 -0.00158 3.10241 D4 -0.62562 -0.00011 0.00000 -0.00121 -0.00121 -0.62682 D5 -2.87212 0.00004 0.00000 0.00158 0.00158 -2.87054 D6 -0.31849 0.00004 0.00000 0.00216 0.00216 -0.31632 D7 0.62595 0.00011 0.00000 0.00092 0.00092 0.62686 D8 -3.10360 0.00011 0.00000 0.00150 0.00150 -3.10211 D9 0.31841 -0.00001 0.00000 -0.00194 -0.00194 0.31647 D10 2.87169 -0.00003 0.00000 -0.00129 -0.00129 2.87040 D11 3.10385 -0.00008 0.00000 -0.00153 -0.00153 3.10232 D12 -0.62606 -0.00011 0.00000 -0.00088 -0.00088 -0.62694 D13 -2.87178 0.00003 0.00000 0.00133 0.00133 -2.87045 D14 -0.31841 0.00004 0.00000 0.00219 0.00219 -0.31622 D15 0.62598 0.00011 0.00000 0.00092 0.00092 0.62690 D16 -3.10383 0.00012 0.00000 0.00177 0.00177 -3.10206 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.008000 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-7.329578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091272 1.478848 -2.092087 2 1 0 1.065077 2.554281 -2.108150 3 6 0 -0.079607 0.798365 -1.781035 4 1 0 -1.019709 1.316445 -1.856105 5 1 0 -0.143994 -0.250914 -2.002479 6 6 0 2.325514 0.854235 -1.961268 7 1 0 2.404602 -0.191696 -2.193487 8 1 0 3.219085 1.414918 -2.173450 9 6 0 1.309008 -0.026537 0.351966 10 1 0 1.334735 -1.101985 0.367578 11 6 0 0.074937 0.598622 0.221393 12 1 0 -0.818788 0.038154 0.433488 13 1 0 -0.003791 1.644461 0.454168 14 6 0 2.480129 0.653599 0.041298 15 1 0 2.545002 1.702724 0.263279 16 1 0 3.420029 0.135064 0.115833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389520 2.121449 0.000000 4 H 2.130329 2.437641 1.076027 0.000000 5 H 2.127438 3.056492 1.074323 1.801365 0.000000 6 C 1.389463 2.121422 2.412511 3.378641 2.705832 7 H 2.127400 3.056468 2.705850 3.756889 2.556430 8 H 2.130327 2.437655 3.378682 4.251797 3.756931 9 C 2.878713 3.573835 2.675520 3.478808 2.775784 10 H 3.573503 4.423824 3.198160 4.041902 2.920296 11 C 2.675803 3.198710 2.018291 2.455507 2.390658 12 H 3.478858 4.042247 2.455284 2.629949 2.544177 13 H 2.776689 2.921596 2.391184 2.545004 3.105997 14 C 2.676059 3.199233 3.145489 4.035885 3.446910 15 H 2.776904 2.922157 3.447558 4.165112 4.022569 16 H 3.479048 4.042834 4.035533 4.999547 4.163951 6 7 8 9 10 6 C 0.000000 7 H 1.074315 0.000000 8 H 1.076037 1.801386 0.000000 9 C 2.675836 2.776137 3.479068 0.000000 10 H 3.198744 2.921009 4.042572 1.075869 0.000000 11 C 3.145543 3.447258 4.035750 1.389534 2.121444 12 H 4.035775 4.164621 4.999602 2.130339 2.437606 13 H 3.447383 4.022674 4.164612 2.127468 3.056487 14 C 2.018522 2.390501 2.455763 1.389469 2.121428 15 H 2.390966 3.105517 2.544576 2.127414 3.056471 16 H 2.455508 2.543782 2.630441 2.130325 2.437645 11 12 13 14 15 11 C 0.000000 12 H 1.076035 0.000000 13 H 1.074319 1.801352 0.000000 14 C 2.412552 3.378673 2.705943 0.000000 15 H 2.705922 3.756973 2.556594 1.074313 0.000000 16 H 3.378708 4.251807 3.757032 1.076032 1.801380 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 -1.412506 -0.000480 0.277166 2 1 0 -1.804913 -0.000810 1.278923 3 6 0 -0.975472 -1.206507 -0.256938 4 1 0 -1.299449 -2.126326 0.197821 5 1 0 -0.821035 -1.278218 -1.317682 6 6 0 -0.976431 1.206004 -0.256541 7 1 0 -0.822079 1.278212 -1.317254 8 1 0 -1.300862 2.125470 0.198632 9 6 0 1.412307 0.000351 -0.277288 10 1 0 1.804260 0.000248 -1.279219 11 6 0 0.976283 -1.205969 0.257017 12 1 0 1.300545 -2.125576 -0.197986 13 1 0 0.822509 -1.277861 1.317841 14 6 0 0.975771 1.206583 0.256626 15 1 0 0.821927 1.278734 1.317416 16 1 0 1.299390 2.126231 -0.198747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903709 4.0377199 2.4728784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7922308746 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=4687320. SCF Done: E(RHF) = -231.619321724 A.U. after 10 cycles Convg = 0.5791D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035261 -0.000038435 0.000099090 2 1 -0.000000265 -0.000016217 -0.000009569 3 6 0.000048060 -0.000028099 -0.000137813 4 1 0.000018073 0.000009871 -0.000010366 5 1 0.000005243 0.000050504 -0.000015331 6 6 -0.000095660 -0.000042567 -0.000203321 7 1 -0.000009757 0.000047397 -0.000021073 8 1 -0.000027473 0.000005110 0.000001546 9 6 0.000014885 0.000065479 -0.000057452 10 1 0.000002025 0.000013260 0.000004229 11 6 0.000082188 0.000004422 0.000127654 12 1 0.000027719 -0.000007388 0.000016504 13 1 0.000015206 -0.000036956 -0.000018384 14 6 -0.000078300 0.000019731 0.000214098 15 1 -0.000011696 -0.000038189 -0.000004755 16 1 -0.000025510 -0.000007922 0.000014943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214098 RMS 0.000061783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120876 RMS 0.000036808 Search for a saddle point. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.05218 0.00833 0.01433 0.01683 0.01740 Eigenvalues --- 0.01919 0.02115 0.02267 0.02291 0.02426 Eigenvalues --- 0.02454 0.03048 0.03418 0.03786 0.04015 Eigenvalues --- 0.04319 0.06948 0.09067 0.09294 0.09470 Eigenvalues --- 0.11488 0.11724 0.11953 0.12094 0.14806 Eigenvalues --- 0.14978 0.16397 0.17445 0.27135 0.35698 Eigenvalues --- 0.36096 0.36901 0.37447 0.38224 0.38744 Eigenvalues --- 0.39043 0.39483 0.39600 0.40147 0.46388 Eigenvalues --- 0.47381 0.478781000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 R23 D11 1 0.36789 -0.35638 -0.20919 -0.19807 -0.19564 D9 D3 D1 D16 D14 1 -0.19287 -0.19101 -0.18835 -0.18540 -0.17913 RFO step: Lambda0=8.556328531D-09 Lambda=-1.36155607D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070245 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00003 -0.00003 2.03307 R2 2.62581 -0.00009 0.00000 -0.00033 -0.00033 2.62548 R3 2.62571 -0.00010 0.00000 -0.00026 -0.00026 2.62545 R4 5.43998 0.00000 0.00000 0.00054 0.00054 5.44052 R5 5.05653 -0.00001 0.00000 0.00182 0.00182 5.05835 R6 5.24718 -0.00002 0.00000 0.00088 0.00088 5.24806 R7 5.05702 -0.00002 0.00000 0.00146 0.00146 5.05848 R8 5.24759 -0.00003 0.00000 0.00053 0.00053 5.24812 R9 2.03340 -0.00002 0.00000 -0.00004 -0.00004 2.03335 R10 2.03018 -0.00006 0.00000 -0.00014 -0.00014 2.03004 R11 5.05600 0.00000 0.00000 0.00227 0.00227 5.05827 R12 3.81402 0.00006 0.00000 0.00371 0.00371 3.81773 R13 4.63981 0.00003 0.00000 0.00320 0.00320 4.64301 R14 4.51868 0.00001 0.00000 0.00192 0.00192 4.52060 R15 4.64024 0.00002 0.00000 0.00279 0.00279 4.64303 R16 5.24547 0.00001 0.00000 0.00238 0.00238 5.24785 R17 4.51769 0.00003 0.00000 0.00278 0.00278 4.52047 R18 2.03016 -0.00007 0.00000 -0.00012 -0.00012 2.03004 R19 2.03341 -0.00003 0.00000 -0.00007 -0.00007 2.03334 R20 5.05660 -0.00001 0.00000 0.00180 0.00180 5.05840 R21 3.81445 0.00008 0.00000 0.00351 0.00351 3.81796 R22 4.51827 0.00005 0.00000 0.00237 0.00237 4.52064 R23 4.64024 0.00003 0.00000 0.00293 0.00293 4.64317 R24 5.24614 -0.00001 0.00000 0.00175 0.00176 5.24789 R25 4.51739 0.00006 0.00000 0.00309 0.00309 4.52048 R26 4.64072 0.00002 0.00000 0.00251 0.00251 4.64323 R27 2.03310 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R28 2.62584 -0.00011 0.00000 -0.00037 -0.00037 2.62547 R29 2.62572 -0.00012 0.00000 -0.00028 -0.00028 2.62544 R30 2.03341 -0.00003 0.00000 -0.00006 -0.00006 2.03335 R31 2.03017 -0.00004 0.00000 -0.00013 -0.00013 2.03004 R32 2.03016 -0.00005 0.00000 -0.00012 -0.00012 2.03004 R33 2.03341 -0.00004 0.00000 -0.00007 -0.00007 2.03334 A1 2.06275 0.00001 0.00000 -0.00003 -0.00003 2.06273 A2 2.06279 0.00001 0.00000 -0.00007 -0.00007 2.06272 A3 2.10283 -0.00002 0.00000 0.00046 0.00046 2.10329 A4 2.07693 -0.00001 0.00000 0.00004 0.00004 2.07696 A5 2.07450 0.00000 0.00000 0.00040 0.00040 2.07490 A6 1.98614 0.00002 0.00000 0.00025 0.00025 1.98639 A7 2.07453 0.00002 0.00000 0.00045 0.00044 2.07498 A8 2.07700 -0.00002 0.00000 -0.00004 -0.00004 2.07696 A9 1.98618 0.00001 0.00000 0.00022 0.00022 1.98640 A10 2.06273 0.00001 0.00000 -0.00001 -0.00001 2.06271 A11 2.06280 0.00001 0.00000 -0.00008 -0.00008 2.06272 A12 2.10287 -0.00001 0.00000 0.00044 0.00044 2.10331 A13 2.07691 -0.00002 0.00000 0.00003 0.00003 2.07695 A14 2.07453 0.00001 0.00000 0.00034 0.00034 2.07487 A15 1.98612 0.00001 0.00000 0.00031 0.00030 1.98642 A16 2.07455 0.00002 0.00000 0.00039 0.00039 2.07494 A17 2.07699 -0.00002 0.00000 -0.00005 -0.00005 2.07694 A18 1.98618 0.00001 0.00000 0.00027 0.00027 1.98644 D1 0.31662 -0.00001 0.00000 -0.00104 -0.00104 0.31557 D2 2.87057 0.00000 0.00000 0.00029 0.00029 2.87086 D3 3.10241 -0.00001 0.00000 0.00008 0.00008 3.10249 D4 -0.62682 0.00000 0.00000 0.00142 0.00142 -0.62540 D5 -2.87054 -0.00001 0.00000 -0.00039 -0.00039 -2.87093 D6 -0.31632 0.00001 0.00000 0.00083 0.00083 -0.31549 D7 0.62686 -0.00001 0.00000 -0.00153 -0.00153 0.62533 D8 -3.10211 0.00002 0.00000 -0.00031 -0.00031 -3.10241 D9 0.31647 0.00000 0.00000 -0.00087 -0.00087 0.31560 D10 2.87040 0.00000 0.00000 0.00047 0.00047 2.87087 D11 3.10232 0.00000 0.00000 0.00020 0.00020 3.10252 D12 -0.62694 0.00000 0.00000 0.00154 0.00154 -0.62540 D13 -2.87045 -0.00001 0.00000 -0.00048 -0.00048 -2.87093 D14 -0.31622 0.00001 0.00000 0.00073 0.00073 -0.31550 D15 0.62690 0.00000 0.00000 -0.00156 -0.00156 0.62534 D16 -3.10206 0.00001 0.00000 -0.00035 -0.00035 -3.10241 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-6.764801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091319 1.478784 -2.092202 2 1 0 1.065333 2.554209 -2.108066 3 6 0 -0.079743 0.798573 -1.782036 4 1 0 -1.019607 1.317106 -1.856630 5 1 0 -0.144514 -0.250648 -2.003297 6 6 0 2.325435 0.854044 -1.962240 7 1 0 2.404622 -0.191869 -2.194204 8 1 0 3.218936 1.414880 -2.174122 9 6 0 1.309097 -0.026453 0.352275 10 1 0 1.335045 -1.101881 0.368054 11 6 0 0.074994 0.598335 0.222309 12 1 0 -0.818521 0.037524 0.434209 13 1 0 -0.004079 1.644225 0.454428 14 6 0 2.480183 0.653721 0.042219 15 1 0 2.545003 1.702932 0.263495 16 1 0 3.419996 0.135105 0.116749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389344 2.121262 0.000000 4 H 2.130174 2.437338 1.076004 0.000000 5 H 2.127469 3.056457 1.074252 1.801430 0.000000 6 C 1.389328 2.121246 2.412557 3.378592 2.706044 7 H 2.127498 3.056478 2.706090 3.757167 2.556950 8 H 2.130152 2.437302 3.378586 4.251541 3.757121 9 C 2.878999 3.573865 2.676719 3.479550 2.777043 10 H 3.573806 4.423902 3.199412 4.042907 2.921814 11 C 2.676764 3.199509 2.020256 2.456983 2.392128 12 H 3.479579 4.042990 2.456976 2.631674 2.545341 13 H 2.777156 2.922001 2.392200 2.545445 3.106554 14 C 2.676831 3.199591 3.146762 4.036612 3.448340 15 H 2.777183 2.922054 3.448384 4.165361 4.023472 16 H 3.479608 4.043056 4.036551 5.000142 4.165229 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076000 1.801430 0.000000 9 C 2.676789 2.777066 3.479599 0.000000 10 H 3.199498 2.921863 4.042993 1.075857 0.000000 11 C 3.146764 3.448350 4.036582 1.389338 2.121250 12 H 4.036599 4.165312 5.000156 2.130156 2.437307 13 H 3.448377 4.023472 4.165297 2.127446 3.056437 14 C 2.020379 2.392136 2.457089 1.389322 2.121237 15 H 2.392220 3.106487 2.545415 2.127468 3.056454 16 H 2.457058 2.545270 2.631794 2.130134 2.437275 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074252 1.801447 0.000000 14 C 2.412558 3.378580 2.706026 0.000000 15 H 2.706063 3.757130 2.556897 1.074249 0.000000 16 H 3.378574 4.251509 3.757095 1.075995 1.801452 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 -1.412506 -0.000042 0.277548 2 1 0 -1.804373 -0.000067 1.279500 3 6 0 -0.976916 -1.206301 -0.256751 4 1 0 -1.300685 -2.125818 0.198713 5 1 0 -0.822732 -1.278454 -1.317429 6 6 0 -0.977046 1.206256 -0.256729 7 1 0 -0.822788 1.278497 -1.317388 8 1 0 -1.300853 2.125724 0.198796 9 6 0 1.412469 0.000029 -0.277561 10 1 0 1.804255 0.000022 -1.279545 11 6 0 0.976989 -1.206254 0.256759 12 1 0 1.300803 -2.125737 -0.198736 13 1 0 0.822894 -1.278393 1.317451 14 6 0 0.976996 1.206304 0.256741 15 1 0 0.822834 1.278504 1.317416 16 1 0 1.300731 2.125772 -0.198823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901002 4.0339886 2.4715268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7547972481 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=4687320. SCF Done: E(RHF) = -231.619322429 A.U. after 10 cycles Convg = 0.2560D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018763 -0.000043344 0.000025777 2 1 0.000000102 -0.000003713 -0.000002194 3 6 0.000028275 0.000009713 0.000001095 4 1 0.000005985 0.000000243 -0.000003193 5 1 0.000020449 0.000007102 -0.000003175 6 6 -0.000046423 0.000020841 -0.000020596 7 1 -0.000025628 0.000006369 -0.000001385 8 1 -0.000002539 0.000000266 0.000000245 9 6 0.000013742 0.000035052 -0.000022663 10 1 0.000000446 0.000003197 0.000002603 11 6 0.000032370 -0.000006776 -0.000003592 12 1 0.000003639 0.000002185 0.000001985 13 1 0.000016986 -0.000005433 -0.000004285 14 6 -0.000047932 -0.000021103 0.000028340 15 1 -0.000019982 -0.000006091 -0.000000653 16 1 0.000001747 0.000001493 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047932 RMS 0.000017945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065339 RMS 0.000017244 Search for a saddle point. Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 Eigenvalues --- -0.05215 0.00863 0.01432 0.01665 0.01740 Eigenvalues --- 0.01811 0.02113 0.02267 0.02290 0.02416 Eigenvalues --- 0.02426 0.03046 0.03389 0.03786 0.04001 Eigenvalues --- 0.04318 0.06958 0.09069 0.09300 0.09475 Eigenvalues --- 0.11490 0.11726 0.11953 0.12091 0.14808 Eigenvalues --- 0.14981 0.16398 0.17447 0.27135 0.35700 Eigenvalues --- 0.36098 0.36899 0.37450 0.38225 0.38744 Eigenvalues --- 0.39043 0.39483 0.39601 0.40108 0.46389 Eigenvalues --- 0.47368 0.476421000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R21 R12 R26 R23 D11 1 0.36252 -0.36158 0.21383 0.20315 0.19621 D3 D9 D1 D16 D14 1 0.19142 0.19112 0.18630 0.18491 0.18100 RFO step: Lambda0=3.223513664D-09 Lambda=-1.35630670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033951 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62548 -0.00005 0.00000 -0.00017 -0.00017 2.62531 R3 2.62545 -0.00007 0.00000 -0.00018 -0.00018 2.62527 R4 5.44052 0.00002 0.00000 0.00030 0.00030 5.44082 R5 5.05835 -0.00001 0.00000 0.00008 0.00008 5.05843 R6 5.24806 -0.00002 0.00000 -0.00049 -0.00049 5.24757 R7 5.05848 -0.00001 0.00000 -0.00001 -0.00001 5.05846 R8 5.24812 -0.00003 0.00000 -0.00052 -0.00052 5.24759 R9 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R10 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R11 5.05827 -0.00001 0.00000 0.00019 0.00019 5.05846 R12 3.81773 0.00001 0.00000 0.00036 0.00037 3.81810 R13 4.64301 0.00000 0.00000 0.00031 0.00031 4.64332 R14 4.52060 0.00001 0.00000 0.00018 0.00018 4.52078 R15 4.64303 0.00000 0.00000 0.00033 0.00033 4.64335 R16 5.24785 -0.00002 0.00000 -0.00022 -0.00022 5.24763 R17 4.52047 0.00001 0.00000 0.00036 0.00036 4.52083 R18 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03003 R19 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R20 5.05840 -0.00001 0.00000 0.00008 0.00008 5.05848 R21 3.81796 0.00002 0.00000 0.00019 0.00019 3.81815 R22 4.52064 0.00001 0.00000 0.00020 0.00020 4.52084 R23 4.64317 0.00001 0.00000 0.00018 0.00018 4.64335 R24 5.24789 -0.00002 0.00000 -0.00027 -0.00027 5.24762 R25 4.52048 0.00002 0.00000 0.00040 0.00040 4.52089 R26 4.64323 0.00001 0.00000 0.00016 0.00016 4.64339 R27 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62547 -0.00004 0.00000 -0.00013 -0.00013 2.62534 R29 2.62544 -0.00006 0.00000 -0.00015 -0.00015 2.62529 R30 2.03335 -0.00001 0.00000 0.00001 0.00001 2.03336 R31 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R32 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R33 2.03334 0.00000 0.00000 0.00002 0.00002 2.03335 A1 2.06273 0.00001 0.00000 0.00012 0.00012 2.06285 A2 2.06272 0.00001 0.00000 0.00015 0.00015 2.06287 A3 2.10329 -0.00002 0.00000 -0.00022 -0.00022 2.10307 A4 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A5 2.07490 -0.00002 0.00000 -0.00025 -0.00025 2.07465 A6 1.98639 0.00001 0.00000 0.00016 0.00016 1.98655 A7 2.07498 -0.00002 0.00000 -0.00040 -0.00040 2.07457 A8 2.07696 0.00001 0.00000 0.00016 0.00016 2.07712 A9 1.98640 0.00001 0.00000 0.00018 0.00018 1.98658 A10 2.06271 0.00001 0.00000 0.00014 0.00014 2.06285 A11 2.06272 0.00001 0.00000 0.00015 0.00015 2.06287 A12 2.10331 -0.00002 0.00000 -0.00024 -0.00024 2.10306 A13 2.07695 0.00000 0.00000 0.00015 0.00015 2.07709 A14 2.07487 -0.00001 0.00000 -0.00020 -0.00020 2.07467 A15 1.98642 0.00000 0.00000 0.00012 0.00012 1.98654 A16 2.07494 -0.00002 0.00000 -0.00033 -0.00033 2.07461 A17 2.07694 0.00001 0.00000 0.00018 0.00018 2.07713 A18 1.98644 0.00000 0.00000 0.00012 0.00012 1.98657 D1 0.31557 0.00001 0.00000 0.00000 0.00000 0.31558 D2 2.87086 0.00000 0.00000 0.00010 0.00010 2.87096 D3 3.10249 0.00000 0.00000 0.00018 0.00018 3.10268 D4 -0.62540 -0.00001 0.00000 0.00028 0.00028 -0.62512 D5 -2.87093 0.00001 0.00000 -0.00003 -0.00003 -2.87096 D6 -0.31549 0.00000 0.00000 -0.00008 -0.00008 -0.31558 D7 0.62533 0.00001 0.00000 -0.00020 -0.00020 0.62513 D8 -3.10241 0.00000 0.00000 -0.00026 -0.00026 -3.10267 D9 0.31560 0.00000 0.00000 -0.00006 -0.00006 0.31554 D10 2.87087 0.00000 0.00000 0.00009 0.00009 2.87097 D11 3.10252 0.00000 0.00000 0.00012 0.00012 3.10264 D12 -0.62540 -0.00001 0.00000 0.00028 0.00028 -0.62512 D13 -2.87093 0.00000 0.00000 -0.00003 -0.00003 -2.87096 D14 -0.31550 0.00000 0.00000 -0.00003 -0.00003 -0.31553 D15 0.62534 0.00001 0.00000 -0.00021 -0.00021 0.62513 D16 -3.10241 0.00001 0.00000 -0.00021 -0.00021 -3.10262 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-6.620466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7772 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7772 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.457 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R15 R(4,11) 2.457 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3921 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6768 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7771 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1855 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1854 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0013 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8831 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8118 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8874 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0009 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8124 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1849 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.185 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5107 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0002 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8815 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8136 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8851 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0001 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8149 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.081 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4884 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7598 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8328 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4922 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0764 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.829 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7551 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0826 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.489 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7611 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8325 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.4921 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.0765 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8294 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -177.755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091319 1.478784 -2.092202 2 1 0 1.065333 2.554209 -2.108066 3 6 0 -0.079743 0.798573 -1.782036 4 1 0 -1.019607 1.317106 -1.856630 5 1 0 -0.144514 -0.250648 -2.003297 6 6 0 2.325435 0.854044 -1.962240 7 1 0 2.404622 -0.191869 -2.194204 8 1 0 3.218936 1.414880 -2.174122 9 6 0 1.309097 -0.026453 0.352275 10 1 0 1.335045 -1.101881 0.368054 11 6 0 0.074994 0.598335 0.222309 12 1 0 -0.818521 0.037524 0.434209 13 1 0 -0.004079 1.644225 0.454428 14 6 0 2.480183 0.653721 0.042219 15 1 0 2.545003 1.702932 0.263495 16 1 0 3.419996 0.135105 0.116749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389344 2.121262 0.000000 4 H 2.130174 2.437338 1.076004 0.000000 5 H 2.127469 3.056457 1.074252 1.801430 0.000000 6 C 1.389328 2.121246 2.412557 3.378592 2.706044 7 H 2.127498 3.056478 2.706090 3.757167 2.556950 8 H 2.130152 2.437302 3.378586 4.251541 3.757121 9 C 2.878999 3.573865 2.676719 3.479550 2.777043 10 H 3.573806 4.423902 3.199412 4.042907 2.921814 11 C 2.676764 3.199509 2.020256 2.456983 2.392128 12 H 3.479579 4.042990 2.456976 2.631674 2.545341 13 H 2.777156 2.922001 2.392200 2.545445 3.106554 14 C 2.676831 3.199591 3.146762 4.036612 3.448340 15 H 2.777183 2.922054 3.448384 4.165361 4.023472 16 H 3.479608 4.043056 4.036551 5.000142 4.165229 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076000 1.801430 0.000000 9 C 2.676789 2.777066 3.479599 0.000000 10 H 3.199498 2.921863 4.042993 1.075857 0.000000 11 C 3.146764 3.448350 4.036582 1.389338 2.121250 12 H 4.036599 4.165312 5.000156 2.130156 2.437307 13 H 3.448377 4.023472 4.165297 2.127446 3.056437 14 C 2.020379 2.392136 2.457089 1.389322 2.121237 15 H 2.392220 3.106487 2.545415 2.127468 3.056454 16 H 2.457058 2.545270 2.631794 2.130134 2.437275 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074252 1.801447 0.000000 14 C 2.412558 3.378580 2.706026 0.000000 15 H 2.706063 3.757130 2.556897 1.074249 0.000000 16 H 3.378574 4.251509 3.757095 1.075995 1.801452 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 -1.412506 -0.000042 0.277548 2 1 0 -1.804373 -0.000067 1.279500 3 6 0 -0.976916 -1.206301 -0.256751 4 1 0 -1.300685 -2.125818 0.198713 5 1 0 -0.822732 -1.278454 -1.317429 6 6 0 -0.977046 1.206256 -0.256729 7 1 0 -0.822788 1.278497 -1.317388 8 1 0 -1.300853 2.125724 0.198796 9 6 0 1.412469 0.000029 -0.277561 10 1 0 1.804255 0.000022 -1.279545 11 6 0 0.976989 -1.206254 0.256759 12 1 0 1.300803 -2.125737 -0.198736 13 1 0 0.822894 -1.278393 1.317451 14 6 0 0.976996 1.206304 0.256741 15 1 0 0.822834 1.278504 1.317416 16 1 0 1.300731 2.125772 -0.198823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901002 4.0339886 2.4715268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10051 -1.03221 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65467 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14410 0.20680 0.28000 0.28797 0.30967 Alpha virt. eigenvalues -- 0.32788 0.33099 0.34112 0.37753 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57305 0.57356 0.87996 0.88839 0.89377 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98263 1.06954 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12133 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29576 1.31540 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43376 Alpha virt. eigenvalues -- 1.45968 1.48833 1.61269 1.62732 1.67679 Alpha virt. eigenvalues -- 1.77723 1.95846 2.00059 2.28251 2.30797 Alpha virt. eigenvalues -- 2.75384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303672 0.407695 0.438420 -0.044482 -0.049696 0.438494 2 H 0.407695 0.468754 -0.042389 -0.002379 0.002274 -0.042389 3 C 0.438420 -0.042389 5.373153 0.387627 0.397067 -0.112793 4 H -0.044482 -0.002379 0.387627 0.471791 -0.024086 0.003385 5 H -0.049696 0.002274 0.397067 -0.024086 0.474394 0.000555 6 C 0.438494 -0.042389 -0.112793 0.003385 0.000555 5.373128 7 H -0.049691 0.002273 0.000556 -0.000042 0.001852 0.397069 8 H -0.044487 -0.002379 0.003385 -0.000062 -0.000042 0.387628 9 C -0.052689 0.000010 -0.055826 0.001085 -0.006387 -0.055812 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000218 11 C -0.055820 0.000218 0.093369 -0.010556 -0.021015 -0.018445 12 H 0.001085 -0.000016 -0.010557 -0.000292 -0.000563 0.000187 13 H -0.006384 0.000398 -0.021009 -0.000563 0.000959 0.000460 14 C -0.055806 0.000218 -0.018446 0.000187 0.000460 0.093279 15 H -0.006385 0.000397 0.000460 -0.000011 -0.000005 -0.021005 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 7 8 9 10 11 12 1 C -0.049691 -0.044487 -0.052689 0.000010 -0.055820 0.001085 2 H 0.002273 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000556 0.003385 -0.055826 0.000218 0.093369 -0.010557 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010556 -0.000292 5 H 0.001852 -0.000042 -0.006387 0.000398 -0.021015 -0.000563 6 C 0.397069 0.387628 -0.055812 0.000218 -0.018445 0.000187 7 H 0.474382 -0.024087 -0.006387 0.000398 0.000460 -0.000011 8 H -0.024087 0.471791 0.001085 -0.000016 0.000187 0.000000 9 C -0.006387 0.001085 5.303697 0.407695 0.438416 -0.044485 10 H 0.000398 -0.000016 0.407695 0.468760 -0.042391 -0.002379 11 C 0.000460 0.000187 0.438416 -0.042391 5.373162 0.387628 12 H -0.000011 0.000000 -0.044485 -0.002379 0.387628 0.471790 13 H -0.000005 -0.000011 -0.049700 0.002274 0.397066 -0.024083 14 C -0.021011 -0.010547 0.438489 -0.042391 -0.112794 0.003385 15 H 0.000959 -0.000563 -0.049696 0.002274 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044490 -0.002379 0.003385 -0.000062 13 14 15 16 1 C -0.006384 -0.055806 -0.006385 0.001084 2 H 0.000398 0.000218 0.000397 -0.000016 3 C -0.021009 -0.018446 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093279 -0.021005 -0.010549 7 H -0.000005 -0.021011 0.000959 -0.000564 8 H -0.000011 -0.010547 -0.000563 -0.000292 9 C -0.049700 0.438489 -0.049696 -0.044490 10 H 0.002274 -0.042391 0.002274 -0.002379 11 C 0.397066 -0.112794 0.000555 0.003385 12 H -0.024083 0.003385 -0.000042 -0.000062 13 H 0.474389 0.000555 0.001852 -0.000042 14 C 0.000555 5.373140 0.397070 0.387630 15 H 0.001852 0.397070 0.474376 -0.024084 16 H -0.000042 0.387630 -0.024084 0.471789 Mulliken atomic charges: 1 1 C -0.225019 2 H 0.207328 3 C -0.433420 4 H 0.218415 5 H 0.223846 6 C -0.433410 7 H 0.223849 8 H 0.218412 9 C -0.225004 10 H 0.207325 11 C -0.433426 12 H 0.218417 13 H 0.223844 14 C -0.433418 15 H 0.223847 16 H 0.218415 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008841 6 C 0.008851 9 C -0.017679 11 C 0.008834 14 C 0.008844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3763 YY= -35.6410 ZZ= -36.8768 XY= -0.0003 XZ= -2.0258 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3237 ZZ= 2.0879 XY= -0.0003 XZ= -2.0258 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0004 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0005 XXZ= 0.0008 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6354 YYYY= -308.2785 ZZZZ= -86.4912 XXXY= -0.0018 XXXZ= -13.2381 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -2.6537 ZZZY= -0.0001 XXYY= -111.4908 XXZZ= -73.4608 YYZZ= -68.8258 XXYZ= -0.0001 YYXZ= -4.0251 ZZXY= 0.0000 N-N= 2.317547972481D+02 E-N=-1.001849756053D+03 KE= 2.312260148835D+02 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Mar-2010\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Req uired\\0,1\C,1.0913194831,1.4787836846,-2.0922020027\H,1.0653328077,2. 5542091075,-2.1080657632\C,-0.0797425706,0.7985730469,-1.782035972\H,- 1.0196066119,1.3171058234,-1.8566297477\H,-0.1445138789,-0.2506480337, -2.0032967863\C,2.3254349536,0.8540437499,-1.9622400701\H,2.4046222878 ,-0.1918685295,-2.1942037466\H,3.2189359449,1.4148802909,-2.1741220511 \C,1.3090966265,-0.0264525057,0.3522753749\H,1.3350446437,-1.101880753 4,0.3680542765\C,0.074994347,0.5983346789,0.2223085643\H,-0.8185209943 ,0.0375235785,0.4342087217\H,-0.0040790892,1.6442245649,0.4544281211\C ,2.480183388,0.6537205919,0.0422186691\H,2.5450032978,1.7029322329,0.2 634950381\H,3.4199960751,0.135104732,0.1167489141\\Version=EM64L-G09Re vA.02\State=1-A\HF=-231.6193224\RMSD=2.560e-09\RMSF=1.795e-05\Dipole=0 .0000107,-0.000017,0.0000328\Quadrupole=2.4304724,1.8589551,-4.2894275 ,0.0650191,-0.5220588,0.6799469\PG=C01 [X(C6H10)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 19:56:09 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.0913194831,1.4787836846,-2.0922020027 H,0,1.0653328077,2.5542091075,-2.1080657632 C,0,-0.0797425706,0.7985730469,-1.782035972 H,0,-1.0196066119,1.3171058234,-1.8566297477 H,0,-0.1445138789,-0.2506480337,-2.0032967863 C,0,2.3254349536,0.8540437499,-1.9622400701 H,0,2.4046222878,-0.1918685295,-2.1942037466 H,0,3.2189359449,1.4148802909,-2.1741220511 C,0,1.3090966265,-0.0264525057,0.3522753749 H,0,1.3350446437,-1.1018807534,0.3680542765 C,0,0.074994347,0.5983346789,0.2223085643 H,0,-0.8185209943,0.0375235785,0.4342087217 H,0,-0.0040790892,1.6442245649,0.4544281211 C,0,2.480183388,0.6537205919,0.0422186691 H,0,2.5450032978,1.7029322329,0.2634950381 H,0,3.4199960751,0.135104732,0.1167489141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7772 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.7772 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.457 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.457 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.777 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3921 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.7771 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1854 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0013 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8831 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8118 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8874 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0009 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8124 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1849 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.185 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.5107 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0002 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8815 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8136 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8851 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0001 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8149 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.081 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4884 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7598 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8328 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.4922 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.0764 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.829 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7551 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0826 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.489 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7611 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8325 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -164.4921 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -18.0765 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 35.8294 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -177.755 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 1.091319 1.478784 -2.092202 2 1 0 1.065333 2.554209 -2.108066 3 6 0 -0.079743 0.798573 -1.782036 4 1 0 -1.019607 1.317106 -1.856630 5 1 0 -0.144514 -0.250648 -2.003297 6 6 0 2.325435 0.854044 -1.962240 7 1 0 2.404622 -0.191869 -2.194204 8 1 0 3.218936 1.414880 -2.174122 9 6 0 1.309097 -0.026453 0.352275 10 1 0 1.335045 -1.101881 0.368054 11 6 0 0.074994 0.598335 0.222309 12 1 0 -0.818521 0.037524 0.434209 13 1 0 -0.004079 1.644225 0.454428 14 6 0 2.480183 0.653721 0.042219 15 1 0 2.545003 1.702932 0.263495 16 1 0 3.419996 0.135105 0.116749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389344 2.121262 0.000000 4 H 2.130174 2.437338 1.076004 0.000000 5 H 2.127469 3.056457 1.074252 1.801430 0.000000 6 C 1.389328 2.121246 2.412557 3.378592 2.706044 7 H 2.127498 3.056478 2.706090 3.757167 2.556950 8 H 2.130152 2.437302 3.378586 4.251541 3.757121 9 C 2.878999 3.573865 2.676719 3.479550 2.777043 10 H 3.573806 4.423902 3.199412 4.042907 2.921814 11 C 2.676764 3.199509 2.020256 2.456983 2.392128 12 H 3.479579 4.042990 2.456976 2.631674 2.545341 13 H 2.777156 2.922001 2.392200 2.545445 3.106554 14 C 2.676831 3.199591 3.146762 4.036612 3.448340 15 H 2.777183 2.922054 3.448384 4.165361 4.023472 16 H 3.479608 4.043056 4.036551 5.000142 4.165229 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076000 1.801430 0.000000 9 C 2.676789 2.777066 3.479599 0.000000 10 H 3.199498 2.921863 4.042993 1.075857 0.000000 11 C 3.146764 3.448350 4.036582 1.389338 2.121250 12 H 4.036599 4.165312 5.000156 2.130156 2.437307 13 H 3.448377 4.023472 4.165297 2.127446 3.056437 14 C 2.020379 2.392136 2.457089 1.389322 2.121237 15 H 2.392220 3.106487 2.545415 2.127468 3.056454 16 H 2.457058 2.545270 2.631794 2.130134 2.437275 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074252 1.801447 0.000000 14 C 2.412558 3.378580 2.706026 0.000000 15 H 2.706063 3.757130 2.556897 1.074249 0.000000 16 H 3.378574 4.251509 3.757095 1.075995 1.801452 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 -1.412506 -0.000042 0.277548 2 1 0 -1.804373 -0.000067 1.279500 3 6 0 -0.976916 -1.206301 -0.256751 4 1 0 -1.300685 -2.125818 0.198713 5 1 0 -0.822732 -1.278454 -1.317429 6 6 0 -0.977046 1.206256 -0.256729 7 1 0 -0.822788 1.278497 -1.317388 8 1 0 -1.300853 2.125724 0.198796 9 6 0 1.412469 0.000029 -0.277561 10 1 0 1.804255 0.000022 -1.279545 11 6 0 0.976989 -1.206254 0.256759 12 1 0 1.300803 -2.125737 -0.198736 13 1 0 0.822894 -1.278393 1.317451 14 6 0 0.976996 1.206304 0.256741 15 1 0 0.822834 1.278504 1.317416 16 1 0 1.300731 2.125772 -0.198823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901002 4.0339886 2.4715268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7547972481 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: chk.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=4687320. SCF Done: E(RHF) = -231.619322429 A.U. after 1 cycles Convg = 0.2507D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.62D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.42D-11 2.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-12 4.93D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-14 8.14D-08. Inverted reduced A of dimension 30 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10051 -1.03221 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65467 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14410 0.20680 0.28000 0.28797 0.30967 Alpha virt. eigenvalues -- 0.32788 0.33099 0.34112 0.37753 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57305 0.57356 0.87996 0.88839 0.89377 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98263 1.06954 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12133 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29576 1.31540 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43376 Alpha virt. eigenvalues -- 1.45968 1.48833 1.61269 1.62732 1.67679 Alpha virt. eigenvalues -- 1.77723 1.95846 2.00059 2.28251 2.30797 Alpha virt. eigenvalues -- 2.75384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303672 0.407695 0.438420 -0.044482 -0.049696 0.438494 2 H 0.407695 0.468754 -0.042389 -0.002379 0.002274 -0.042389 3 C 0.438420 -0.042389 5.373153 0.387627 0.397067 -0.112793 4 H -0.044482 -0.002379 0.387627 0.471791 -0.024086 0.003385 5 H -0.049696 0.002274 0.397067 -0.024086 0.474394 0.000555 6 C 0.438494 -0.042389 -0.112793 0.003385 0.000555 5.373128 7 H -0.049691 0.002273 0.000556 -0.000042 0.001852 0.397069 8 H -0.044487 -0.002379 0.003385 -0.000062 -0.000042 0.387628 9 C -0.052689 0.000010 -0.055826 0.001085 -0.006387 -0.055812 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000218 11 C -0.055820 0.000218 0.093369 -0.010556 -0.021015 -0.018445 12 H 0.001085 -0.000016 -0.010557 -0.000292 -0.000563 0.000187 13 H -0.006384 0.000398 -0.021009 -0.000563 0.000959 0.000460 14 C -0.055806 0.000218 -0.018446 0.000187 0.000460 0.093279 15 H -0.006385 0.000397 0.000460 -0.000011 -0.000005 -0.021005 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 7 8 9 10 11 12 1 C -0.049691 -0.044487 -0.052689 0.000010 -0.055820 0.001085 2 H 0.002273 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000556 0.003385 -0.055826 0.000218 0.093369 -0.010557 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010556 -0.000292 5 H 0.001852 -0.000042 -0.006387 0.000398 -0.021015 -0.000563 6 C 0.397069 0.387628 -0.055812 0.000218 -0.018445 0.000187 7 H 0.474382 -0.024087 -0.006387 0.000398 0.000460 -0.000011 8 H -0.024087 0.471791 0.001085 -0.000016 0.000187 0.000000 9 C -0.006387 0.001085 5.303697 0.407695 0.438416 -0.044485 10 H 0.000398 -0.000016 0.407695 0.468760 -0.042391 -0.002379 11 C 0.000460 0.000187 0.438416 -0.042391 5.373162 0.387628 12 H -0.000011 0.000000 -0.044485 -0.002379 0.387628 0.471790 13 H -0.000005 -0.000011 -0.049700 0.002274 0.397066 -0.024083 14 C -0.021011 -0.010547 0.438489 -0.042391 -0.112794 0.003385 15 H 0.000959 -0.000563 -0.049696 0.002274 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044490 -0.002379 0.003385 -0.000062 13 14 15 16 1 C -0.006384 -0.055806 -0.006385 0.001084 2 H 0.000398 0.000218 0.000397 -0.000016 3 C -0.021009 -0.018446 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093279 -0.021005 -0.010549 7 H -0.000005 -0.021011 0.000959 -0.000564 8 H -0.000011 -0.010547 -0.000563 -0.000292 9 C -0.049700 0.438489 -0.049696 -0.044490 10 H 0.002274 -0.042391 0.002274 -0.002379 11 C 0.397066 -0.112794 0.000555 0.003385 12 H -0.024083 0.003385 -0.000042 -0.000062 13 H 0.474389 0.000555 0.001852 -0.000042 14 C 0.000555 5.373140 0.397070 0.387630 15 H 0.001852 0.397070 0.474376 -0.024084 16 H -0.000042 0.387630 -0.024084 0.471789 Mulliken atomic charges: 1 1 C -0.225019 2 H 0.207328 3 C -0.433420 4 H 0.218415 5 H 0.223846 6 C -0.433410 7 H 0.223849 8 H 0.218412 9 C -0.225004 10 H 0.207325 11 C -0.433426 12 H 0.218417 13 H 0.223844 14 C -0.433418 15 H 0.223847 16 H 0.218415 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008841 6 C 0.008851 9 C -0.017679 11 C 0.008834 14 C 0.008844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212537 2 H 0.027444 3 C 0.084272 4 H 0.018004 5 H -0.009731 6 C 0.084260 7 H -0.009719 8 H 0.018017 9 C -0.212529 10 H 0.027440 11 C 0.084259 12 H 0.018005 13 H -0.009728 14 C 0.084238 15 H -0.009715 16 H 0.018020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185094 2 H 0.000000 3 C 0.092545 4 H 0.000000 5 H 0.000000 6 C 0.092559 7 H 0.000000 8 H 0.000000 9 C -0.185090 10 H 0.000000 11 C 0.092536 12 H 0.000000 13 H 0.000000 14 C 0.092543 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3763 YY= -35.6410 ZZ= -36.8768 XY= -0.0003 XZ= -2.0258 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3237 ZZ= 2.0879 XY= -0.0003 XZ= -2.0258 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0004 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0005 XXZ= 0.0008 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6354 YYYY= -308.2785 ZZZZ= -86.4912 XXXY= -0.0018 XXXZ= -13.2381 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -2.6537 ZZZY= -0.0001 XXYY= -111.4908 XXZZ= -73.4608 YYZZ= -68.8258 XXYZ= -0.0001 YYXZ= -4.0251 ZZXY= 0.0000 N-N= 2.317547972481D+02 E-N=-1.001849756060D+03 KE= 2.312260148855D+02 Exact polarizability: 64.165 0.000 70.944 -5.806 0.000 49.764 Approx polarizability: 63.875 0.000 69.193 -7.400 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9650 -0.0007 -0.0005 -0.0005 3.2252 4.7592 Low frequencies --- 7.0442 209.6404 396.0354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0510636 2.5558789 0.4528055 Diagonal vibrational hyperpolarizability: -0.0001593 -0.0144461 -0.0004094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9650 209.6404 396.0354 Red. masses -- 9.8841 2.2189 6.7666 Frc consts -- 3.8963 0.0575 0.6253 IR Inten -- 5.8683 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.8940 Depolar (P) -- 0.2874 0.6668 0.3845 Depolar (U) -- 0.4464 0.8001 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2430 422.0202 497.0078 Red. masses -- 4.3768 1.9980 1.8038 Frc consts -- 0.4533 0.2097 0.2625 IR Inten -- 0.0000 6.3579 0.0000 Raman Activ -- 17.2148 0.0000 3.8821 Depolar (P) -- 0.7500 0.2581 0.5422 Depolar (U) -- 0.8571 0.4103 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0934 574.8650 876.1753 Red. masses -- 1.5773 2.6370 1.6034 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2930 0.0000 171.8787 Raman Activ -- 0.0000 36.2273 0.0031 Depolar (P) -- 0.7278 0.7495 0.7215 Depolar (U) -- 0.8425 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6184 905.3287 909.6778 Red. masses -- 1.3915 1.1818 1.1448 Frc consts -- 0.6300 0.5707 0.5581 IR Inten -- 0.0550 30.1937 0.0002 Raman Activ -- 9.7494 0.0000 0.7390 Depolar (P) -- 0.7221 0.4548 0.7500 Depolar (U) -- 0.8386 0.6253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1569 1087.0585 1097.1112 Red. masses -- 1.2974 1.9483 1.2739 Frc consts -- 0.7940 1.3565 0.9034 IR Inten -- 3.4841 0.0000 38.3450 Raman Activ -- 0.0000 36.4868 0.0000 Depolar (P) -- 0.2688 0.1280 0.0935 Depolar (U) -- 0.4237 0.2269 0.1711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4408 1135.2511 1137.3405 Red. masses -- 1.0524 1.7024 1.0261 Frc consts -- 0.7604 1.2927 0.7821 IR Inten -- 0.0000 4.3333 2.7776 Raman Activ -- 3.5590 0.0000 0.0000 Depolar (P) -- 0.7500 0.7393 0.7034 Depolar (U) -- 0.8571 0.8501 0.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9493 1221.9764 1247.4487 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0051 1.0301 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9983 12.6336 7.7135 Depolar (P) -- 0.6652 0.0868 0.7500 Depolar (U) -- 0.7990 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.2108 1367.8002 1391.4050 Red. masses -- 1.3421 1.4597 1.8713 Frc consts -- 1.2698 1.6091 2.1345 IR Inten -- 6.2100 2.9472 0.0000 Raman Activ -- 0.0000 0.0000 23.8768 Depolar (P) -- 0.7245 0.3456 0.2111 Depolar (U) -- 0.8402 0.5137 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8452 1414.2764 1575.2102 Red. masses -- 1.3659 1.9614 1.4008 Frc consts -- 1.6041 2.3115 2.0479 IR Inten -- 0.0000 1.1696 4.8996 Raman Activ -- 26.1127 0.0000 0.0000 Depolar (P) -- 0.7500 0.6621 0.2141 Depolar (U) -- 0.8571 0.7967 0.3527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9651 1677.6670 1679.4367 Red. masses -- 1.2444 1.4314 1.2230 Frc consts -- 1.8909 2.3737 2.0323 IR Inten -- 0.0000 0.2002 11.5098 Raman Activ -- 18.2908 0.0000 0.0005 Depolar (P) -- 0.7500 0.6390 0.7466 Depolar (U) -- 0.8571 0.7797 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.32 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6977 1731.8355 3299.1217 Red. masses -- 1.2184 2.5138 1.0604 Frc consts -- 2.0278 4.4422 6.8003 IR Inten -- 0.0003 0.0000 18.9712 Raman Activ -- 18.7701 3.3193 0.0956 Depolar (P) -- 0.7471 0.7500 0.7477 Depolar (U) -- 0.8552 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.03 0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.33 0.17 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.31 0.16 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.33 0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6097 3303.9258 3305.9785 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8392 6.8070 IR Inten -- 0.0367 0.0039 42.1738 Raman Activ -- 48.6040 149.0455 0.0116 Depolar (P) -- 0.7500 0.2687 0.3539 Depolar (U) -- 0.8571 0.4236 0.5228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.10 0.31 -0.16 0.10 0.30 -0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.31 -0.04 0.01 0.23 0.05 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.34 8 1 -0.11 0.34 0.18 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.10 -0.31 -0.16 -0.10 0.30 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.01 -0.33 0.04 -0.01 -0.23 0.06 -0.02 -0.34 16 1 -0.11 -0.33 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8154 3319.3963 3372.3853 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0346 7.4688 IR Inten -- 26.5717 0.0001 6.2422 Raman Activ -- 0.0006 320.1200 0.0025 Depolar (P) -- 0.1207 0.1414 0.6592 Depolar (U) -- 0.2153 0.2478 0.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0130 3378.3844 3382.9019 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4884 7.4990 IR Inten -- 0.0003 0.0013 43.3075 Raman Activ -- 124.7862 93.3087 0.0032 Depolar (P) -- 0.6435 0.7500 0.7206 Depolar (U) -- 0.7831 0.8571 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 0.10 0.28 -0.14 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.35 -0.05 -0.03 0.37 -0.06 -0.03 0.36 8 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.29 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.34 -0.06 0.03 0.38 -0.06 0.03 0.37 16 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 393.18122 447.38382 730.21309 X 0.99990 -0.00002 -0.01383 Y 0.00002 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19360 0.11861 Rotational constants (GHZ): 4.59010 4.03399 2.47153 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.1 (Joules/Mol) 95.77033 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.63 569.81 603.20 607.19 715.08 (Kelvin) 759.81 827.10 1260.62 1261.26 1302.56 1308.82 1466.34 1564.03 1578.50 1593.36 1633.37 1636.38 1676.10 1758.15 1794.80 1823.23 1967.96 2001.92 2031.33 2034.83 2266.37 2310.62 2413.79 2416.33 2418.15 2491.72 4746.69 4747.40 4753.61 4756.56 4772.15 4775.86 4852.10 4860.20 4860.74 4867.24 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815845D-57 -57.088392 -131.450881 Total V=0 0.129319D+14 13.111663 30.190720 Vib (Bot) 0.217572D-69 -69.662398 -160.403598 Vib (Bot) 1 0.947550D+00 -0.023398 -0.053875 Vib (Bot) 2 0.451354D+00 -0.345483 -0.795504 Vib (Bot) 3 0.419067D+00 -0.377716 -0.869724 Vib (Bot) 4 0.415425D+00 -0.381507 -0.878452 Vib (Bot) 5 0.331562D+00 -0.479435 -1.103939 Vib (Bot) 6 0.303380D+00 -0.518014 -1.192770 Vib (Bot) 7 0.266437D+00 -0.574406 -1.322619 Vib (V=0) 0.344872D+01 0.537658 1.238003 Vib (V=0) 1 0.157138D+01 0.196281 0.451953 Vib (V=0) 2 0.117359D+01 0.069516 0.160065 Vib (V=0) 3 0.115239D+01 0.061601 0.141841 Vib (V=0) 4 0.115006D+01 0.060721 0.139814 Vib (V=0) 5 0.109994D+01 0.041371 0.095260 Vib (V=0) 6 0.108484D+01 0.035366 0.081434 Vib (V=0) 7 0.106656D+01 0.027985 0.064437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108208 11.762083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018760 -0.000043344 0.000025776 2 1 0.000000102 -0.000003713 -0.000002194 3 6 0.000028275 0.000009714 0.000001093 4 1 0.000005986 0.000000242 -0.000003193 5 1 0.000020449 0.000007102 -0.000003175 6 6 -0.000046422 0.000020841 -0.000020595 7 1 -0.000025628 0.000006368 -0.000001385 8 1 -0.000002539 0.000000266 0.000000245 9 6 0.000013740 0.000035053 -0.000022663 10 1 0.000000446 0.000003197 0.000002603 11 6 0.000032371 -0.000006776 -0.000003590 12 1 0.000003639 0.000002186 0.000001985 13 1 0.000016986 -0.000005434 -0.000004286 14 6 -0.000047932 -0.000021103 0.000028339 15 1 -0.000019982 -0.000006091 -0.000000653 16 1 0.000001747 0.000001493 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047932 RMS 0.000017945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065338 RMS 0.000017244 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 --- -0.04729 0.00863 0.01065 0.01342 0.01374 Eigenvalues --- 0.01665 0.02139 0.02441 0.02622 0.03173 Eigenvalues --- 0.03310 0.03569 0.04084 0.04273 0.04642 Eigenvalues --- 0.04713 0.08256 0.09000 0.11806 0.12431 Eigenvalues --- 0.12505 0.12597 0.13009 0.13476 0.15931 Eigenvalues --- 0.16006 0.18255 0.19580 0.31856 0.35355 Eigenvalues --- 0.35762 0.36306 0.36309 0.37511 0.38643 Eigenvalues --- 0.38986 0.39278 0.39699 0.40192 0.48178 Eigenvalues --- 0.48802 0.512771000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R21 R26 R23 R13 1 0.37804 -0.37803 -0.19674 -0.19674 0.19671 R15 D11 D3 D16 D8 1 0.19671 -0.16619 -0.16618 -0.16618 -0.16617 Angle between quadratic step and forces= 63.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025477 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62548 -0.00005 0.00000 -0.00014 -0.00014 2.62534 R3 2.62545 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R4 5.44052 0.00002 0.00000 0.00003 0.00003 5.44054 R5 5.05835 -0.00001 0.00000 -0.00001 -0.00001 5.05834 R6 5.24806 -0.00002 0.00000 -0.00053 -0.00053 5.24753 R7 5.05848 -0.00001 0.00000 -0.00013 -0.00013 5.05834 R8 5.24812 -0.00003 0.00000 -0.00059 -0.00059 5.24753 R9 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 5.05827 -0.00001 0.00000 0.00008 0.00008 5.05834 R12 3.81773 0.00001 0.00000 0.00033 0.00033 3.81806 R13 4.64301 0.00000 0.00000 0.00030 0.00030 4.64331 R14 4.52060 0.00001 0.00000 0.00010 0.00010 4.52070 R15 4.64303 0.00000 0.00000 0.00028 0.00028 4.64331 R16 5.24785 -0.00002 0.00000 -0.00032 -0.00032 5.24753 R17 4.52047 0.00001 0.00000 0.00023 0.00023 4.52070 R18 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R19 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R20 5.05840 -0.00001 0.00000 -0.00005 -0.00005 5.05834 R21 3.81796 0.00002 0.00000 0.00010 0.00010 3.81806 R22 4.52064 0.00001 0.00000 0.00006 0.00006 4.52070 R23 4.64317 0.00001 0.00000 0.00014 0.00014 4.64331 R24 5.24789 -0.00002 0.00000 -0.00036 -0.00036 5.24753 R25 4.52048 0.00002 0.00000 0.00022 0.00022 4.52070 R26 4.64323 0.00001 0.00000 0.00008 0.00008 4.64331 R27 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62547 -0.00004 0.00000 -0.00013 -0.00013 2.62534 R29 2.62544 -0.00006 0.00000 -0.00010 -0.00010 2.62534 R30 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R31 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R32 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R33 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A2 2.06272 0.00001 0.00000 0.00010 0.00010 2.06283 A3 2.10329 -0.00002 0.00000 -0.00015 -0.00015 2.10314 A4 2.07696 0.00000 0.00000 0.00011 0.00011 2.07708 A5 2.07490 -0.00002 0.00000 -0.00016 -0.00016 2.07474 A6 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A7 2.07498 -0.00002 0.00000 -0.00023 -0.00023 2.07474 A8 2.07696 0.00001 0.00000 0.00012 0.00012 2.07708 A9 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 A10 2.06271 0.00001 0.00000 0.00011 0.00011 2.06283 A11 2.06272 0.00001 0.00000 0.00011 0.00011 2.06283 A12 2.10331 -0.00002 0.00000 -0.00017 -0.00017 2.10314 A13 2.07695 0.00000 0.00000 0.00013 0.00013 2.07707 A14 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A15 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A16 2.07494 -0.00002 0.00000 -0.00019 -0.00019 2.07474 A17 2.07694 0.00001 0.00000 0.00013 0.00013 2.07707 A18 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 0.31557 0.00001 0.00000 -0.00001 -0.00001 0.31556 D2 2.87086 0.00000 0.00000 0.00017 0.00017 2.87103 D3 3.10249 0.00000 0.00000 0.00019 0.00019 3.10268 D4 -0.62540 -0.00001 0.00000 0.00037 0.00037 -0.62503 D5 -2.87093 0.00001 0.00000 -0.00010 -0.00010 -2.87103 D6 -0.31549 0.00000 0.00000 -0.00007 -0.00007 -0.31556 D7 0.62533 0.00001 0.00000 -0.00030 -0.00030 0.62503 D8 -3.10241 0.00000 0.00000 -0.00027 -0.00027 -3.10268 D9 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31556 D10 2.87087 0.00000 0.00000 0.00016 0.00016 2.87103 D11 3.10252 0.00000 0.00000 0.00017 0.00017 3.10268 D12 -0.62540 -0.00001 0.00000 0.00036 0.00036 -0.62503 D13 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D14 -0.31550 0.00000 0.00000 -0.00007 -0.00007 -0.31556 D15 0.62534 0.00001 0.00000 -0.00031 -0.00031 0.62503 D16 -3.10241 0.00001 0.00000 -0.00027 -0.00027 -3.10268 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.864951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7772 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7772 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.457 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R15 R(4,11) 2.457 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3921 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6768 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7771 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1855 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1854 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0013 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8831 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8118 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8874 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0009 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8124 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1849 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.185 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5107 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0002 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8815 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8136 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8851 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0001 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8149 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.081 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4884 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7598 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8328 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4922 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0764 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.829 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7551 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0826 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.489 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7611 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8325 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.4921 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.0765 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8294 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 19:56:14 2010.