Entering Link 1 = C:\G09W\l1.exe PID= 3208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_chair_optfreq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- chair frequency analysis and optimization ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23833 1.13962 0.72675 H -1.09184 0.81362 1.28805 H -0.40521 1.46906 -0.28172 C 1.03538 1.1372 1.27959 H 1.14208 0.79654 2.29419 H 3.14261 1.52466 1.08133 H 2.13461 1.89532 -0.40573 C -0.59393 3.30513 0.57142 H -1.55357 3.34976 0.0991 H -0.55165 2.89498 1.56694 C 0.55683 3.73171 -0.07449 H 0.45495 4.1253 -1.07026 H 2.68632 4.03988 -0.0618 H 1.99137 3.30913 1.47047 C 1.82553 3.71277 0.47547 C 2.18036 1.54567 0.60868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9711 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.0334 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.4674 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.3856 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.3807 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.4437 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.0433 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.074 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0705 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0775 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.3869 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0756 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.3829 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0661 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0865 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.9719 calculate D2E/DX2 analytically ! ! R24 R(15,16) 2.2 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4589 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4134 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1276 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8486 calculate D2E/DX2 analytically ! ! A5 A(1,4,16) 124.3006 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 117.8507 calculate D2E/DX2 analytically ! ! A7 A(9,8,10) 117.3014 calculate D2E/DX2 analytically ! ! A8 A(9,8,11) 121.7027 calculate D2E/DX2 analytically ! ! A9 A(10,8,11) 120.9844 calculate D2E/DX2 analytically ! ! A10 A(8,11,12) 117.7188 calculate D2E/DX2 analytically ! ! A11 A(8,11,15) 124.876 calculate D2E/DX2 analytically ! ! A12 A(12,11,15) 117.3934 calculate D2E/DX2 analytically ! ! A13 A(11,15,13) 122.419 calculate D2E/DX2 analytically ! ! A14 A(11,15,14) 120.6189 calculate D2E/DX2 analytically ! ! A15 A(13,15,14) 116.8887 calculate D2E/DX2 analytically ! ! A16 A(4,16,6) 121.4158 calculate D2E/DX2 analytically ! ! A17 A(4,16,7) 121.1344 calculate D2E/DX2 analytically ! ! A18 A(6,16,7) 117.4498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,16) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,16) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,16,6) 179.9906 calculate D2E/DX2 analytically ! ! D6 D(1,4,16,7) -0.0078 calculate D2E/DX2 analytically ! ! D7 D(5,4,16,6) -0.0093 calculate D2E/DX2 analytically ! ! D8 D(5,4,16,7) 179.9922 calculate D2E/DX2 analytically ! ! D9 D(9,8,11,12) 0.7956 calculate D2E/DX2 analytically ! ! D10 D(9,8,11,15) 179.5082 calculate D2E/DX2 analytically ! ! D11 D(10,8,11,12) 179.5295 calculate D2E/DX2 analytically ! ! D12 D(10,8,11,15) -1.758 calculate D2E/DX2 analytically ! ! D13 D(8,11,15,13) 179.2379 calculate D2E/DX2 analytically ! ! D14 D(8,11,15,14) 2.4514 calculate D2E/DX2 analytically ! ! D15 D(12,11,15,13) -2.0457 calculate D2E/DX2 analytically ! ! D16 D(12,11,15,14) -178.8322 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238332 1.139619 0.726752 2 1 0 -1.091840 0.813623 1.288050 3 1 0 -0.405213 1.469061 -0.281724 4 6 0 1.035381 1.137199 1.279593 5 1 0 1.142083 0.796535 2.294190 6 1 0 3.142608 1.524657 1.081334 7 1 0 2.134607 1.895315 -0.405732 8 6 0 -0.593926 3.305127 0.571418 9 1 0 -1.553573 3.349757 0.099098 10 1 0 -0.551648 2.894980 1.566944 11 6 0 0.556834 3.731711 -0.074489 12 1 0 0.454951 4.125299 -1.070256 13 1 0 2.686320 4.039879 -0.061804 14 1 0 1.991369 3.309126 1.470468 15 6 0 1.825526 3.712772 0.475472 16 6 0 2.180362 1.545666 0.608676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834461 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116628 2.450106 3.079245 1.075567 0.000000 6 H 3.421219 4.298703 3.801059 2.151706 2.450159 7 H 2.735770 3.801173 2.578325 2.150200 3.079285 8 C 2.200000 2.639899 2.033372 2.802867 3.503527 9 H 2.647360 2.838799 2.236241 3.604395 4.313227 10 H 1.971137 2.168325 2.339286 2.385587 2.793042 11 C 2.827228 3.617993 2.467401 2.965474 3.816859 12 H 3.553050 4.349870 2.901252 3.845443 4.782501 13 H 4.193676 5.148332 4.026791 3.598680 4.295888 14 H 3.198663 3.970766 3.492796 2.380675 2.777213 15 C 3.308137 4.192418 3.253273 2.811497 3.504178 16 C 2.455381 3.421219 2.735668 1.388508 2.116642 6 7 8 9 10 6 H 0.000000 7 H 1.834344 0.000000 8 C 4.170345 3.222932 0.000000 9 H 5.133214 3.996615 1.070513 0.000000 10 H 3.970029 3.479475 1.077534 1.834461 0.000000 11 C 3.590715 2.443653 1.386874 2.151706 2.150152 12 H 4.314647 2.869785 2.113745 2.450106 3.079245 13 H 2.800233 2.240944 3.420650 4.298703 3.801059 14 H 2.158959 2.353616 2.737163 3.801173 2.578325 15 C 2.624808 2.043331 2.455429 3.419319 2.740629 16 C 1.072271 1.073952 3.285387 4.178119 3.194183 11 12 13 14 15 11 C 0.000000 12 H 1.075567 0.000000 13 H 2.151706 2.450159 0.000000 14 H 2.150200 3.079285 1.834344 0.000000 15 C 1.382893 2.106640 1.066129 1.086486 0.000000 16 C 2.807374 3.528507 2.631851 1.971851 2.200000 16 16 C 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 1.112941 1.192233 0.284640 2 1 0 1.489542 2.096761 -0.151027 3 1 0 0.454386 1.285490 1.127855 4 6 0 1.461389 -0.053667 -0.219645 5 1 0 2.124591 -0.085650 -1.065804 6 1 0 1.309022 -2.198099 -0.130023 7 1 0 0.346314 -1.290538 1.140545 8 6 0 -1.012012 1.263389 -0.280615 9 1 0 -1.332791 2.194946 0.138077 10 1 0 -0.298355 1.303584 -1.086939 11 6 0 -1.471557 0.048800 0.206223 12 1 0 -2.177565 0.069804 1.017368 13 1 0 -1.478104 -2.101273 0.122686 14 1 0 -0.385709 -1.273244 -1.096272 15 6 0 -1.109232 -1.190096 -0.290014 16 6 0 1.009915 -1.260957 0.296667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998028 3.7172166 2.2827003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8596926414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.539610886 A.U. after 13 cycles Convg = 0.9320D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.96D-02 1.43D-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= 2.65D-03 2.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.71D-10 3.56D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.57D-12 2.67D-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 -- -11.17404 -11.17360 -11.17035 -11.16985 -11.16322 Alpha occ. eigenvalues -- -11.16238 -1.10142 -1.03792 -0.96386 -0.87551 Alpha occ. eigenvalues -- -0.78224 -0.73953 -0.66520 -0.64704 -0.61094 Alpha occ. eigenvalues -- -0.59427 -0.54746 -0.52875 -0.52247 -0.50707 Alpha occ. eigenvalues -- -0.44068 -0.32336 -0.25766 Alpha virt. eigenvalues -- 0.11940 0.16888 0.27608 0.28416 0.30508 Alpha virt. eigenvalues -- 0.30591 0.31937 0.36086 0.36665 0.37665 Alpha virt. eigenvalues -- 0.38587 0.38802 0.40641 0.53575 0.54227 Alpha virt. eigenvalues -- 0.57313 0.59771 0.84208 0.91130 0.92003 Alpha virt. eigenvalues -- 0.92735 0.99457 1.01184 1.04975 1.06161 Alpha virt. eigenvalues -- 1.06707 1.06983 1.14916 1.17090 1.19955 Alpha virt. eigenvalues -- 1.20099 1.27528 1.29719 1.33446 1.33641 Alpha virt. eigenvalues -- 1.36995 1.38175 1.39133 1.41327 1.43197 Alpha virt. eigenvalues -- 1.47909 1.55233 1.67009 1.67465 1.69810 Alpha virt. eigenvalues -- 1.73343 1.86152 1.94530 2.17897 2.23505 Alpha virt. eigenvalues -- 2.34168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416297 0.392231 0.403348 0.431866 -0.038679 0.002299 2 H 0.392231 0.455136 -0.019095 -0.046744 -0.001267 -0.000041 3 H 0.403348 -0.019095 0.432457 -0.047847 0.001702 -0.000007 4 C 0.431866 -0.046744 -0.047847 5.307331 0.405502 -0.046723 5 H -0.038679 -0.001267 0.001702 0.405502 0.447902 -0.001271 6 H 0.002299 -0.000041 -0.000007 -0.046723 -0.001271 0.455290 7 H 0.001743 -0.000006 0.001229 -0.047917 0.001706 -0.019149 8 C 0.023071 -0.005011 -0.022752 -0.037719 0.000164 0.000069 9 H -0.003969 0.000016 -0.001290 0.001071 -0.000007 0.000000 10 H -0.027060 -0.001715 -0.001261 -0.015915 0.000272 -0.000004 11 C -0.032605 0.001015 -0.011884 -0.017173 -0.000068 0.001076 12 H 0.000104 -0.000006 0.000212 -0.000117 0.000001 -0.000007 13 H 0.000062 0.000000 0.000000 0.001083 -0.000007 0.000006 14 H 0.000312 -0.000003 0.000076 -0.016245 0.000299 -0.001859 15 C -0.010242 0.000056 0.000332 -0.036939 0.000157 -0.005300 16 C -0.093567 0.002288 0.001800 0.432711 -0.038721 0.392195 7 8 9 10 11 12 1 C 0.001743 0.023071 -0.003969 -0.027060 -0.032605 0.000104 2 H -0.000006 -0.005011 0.000016 -0.001715 0.001015 -0.000006 3 H 0.001229 -0.022752 -0.001290 -0.001261 -0.011884 0.000212 4 C -0.047917 -0.037719 0.001071 -0.015915 -0.017173 -0.000117 5 H 0.001706 0.000164 -0.000007 0.000272 -0.000068 0.000001 6 H -0.019149 0.000069 0.000000 -0.000004 0.001076 -0.000007 7 H 0.433327 0.000364 -0.000001 0.000078 -0.012542 0.000229 8 C 0.000364 5.409503 0.392777 0.406183 0.432283 -0.038602 9 H -0.000001 0.392777 0.456337 -0.019811 -0.046608 -0.001363 10 H 0.000078 0.406183 -0.019811 0.440214 -0.049242 0.001747 11 C -0.012542 0.432283 -0.046608 -0.049242 5.294593 0.405246 12 H 0.000229 -0.038602 -0.001363 0.001747 0.405246 0.450101 13 H -0.001193 0.002215 -0.000040 -0.000005 -0.046291 -0.001339 14 H -0.000975 0.001784 -0.000003 0.001322 -0.049992 0.001809 15 C -0.022765 -0.091284 0.002243 0.001911 0.430760 -0.039801 16 C 0.403784 -0.010868 0.000068 0.000355 -0.034525 0.000119 13 14 15 16 1 C 0.000062 0.000312 -0.010242 -0.093567 2 H 0.000000 -0.000003 0.000056 0.002288 3 H 0.000000 0.000076 0.000332 0.001800 4 C 0.001083 -0.016245 -0.036939 0.432711 5 H -0.000007 0.000299 0.000157 -0.038721 6 H 0.000006 -0.001859 -0.005300 0.392195 7 H -0.001193 -0.000975 -0.022765 0.403784 8 C 0.002215 0.001784 -0.091284 -0.010868 9 H -0.000040 -0.000003 0.002243 0.000068 10 H -0.000005 0.001322 0.001911 0.000355 11 C -0.046291 -0.049992 0.430760 -0.034525 12 H -0.001339 0.001809 -0.039801 0.000119 13 H 0.455032 -0.020275 0.392834 -0.003817 14 H -0.020275 0.444379 0.405763 -0.026834 15 C 0.392834 0.405763 5.409506 0.021698 16 C -0.003817 -0.026834 0.021698 5.418045 Mulliken atomic charges: 1 1 C -0.465211 2 H 0.223147 3 H 0.262981 4 C -0.266223 5 H 0.222315 6 H 0.223428 7 H 0.262088 8 C -0.462176 9 H 0.220580 10 H 0.262929 11 C -0.264042 12 H 0.221668 13 H 0.221735 14 H 0.260444 15 C -0.458930 16 C -0.464731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020917 4 C -0.043909 8 C 0.021332 11 C -0.042374 15 C 0.023248 16 C 0.020785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.848701 2 H 0.553574 3 H 0.305235 4 C -0.546764 5 H 0.528175 6 H 0.549615 7 H 0.304718 8 C -0.840592 9 H 0.555197 10 H 0.294399 11 C -0.561159 12 H 0.534324 13 H 0.553464 14 H 0.289832 15 C -0.826030 16 C -0.845286 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010107 2 H 0.000000 3 H 0.000000 4 C -0.018589 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.009004 9 H 0.000000 10 H 0.000000 11 C -0.026835 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.017266 16 C 0.009047 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0813 Y= -0.0095 Z= 0.0853 Tot= 0.1182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7089 YY= -34.9464 ZZ= -40.0563 XY= 0.3409 XZ= -5.7482 YZ= 0.1938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1384 YY= 4.6242 ZZ= -0.4858 XY= 0.3409 XZ= -5.7482 YZ= 0.1938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8002 YYY= -0.1038 ZZZ= 0.4410 XYY= 0.2661 XXY= 0.0895 XXZ= 0.1201 XZZ= 0.5108 YZZ= 0.0245 YYZ= 0.1636 XYZ= 0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.6199 YYYY= -309.9441 ZZZZ= -84.2856 XXXY= 1.7131 XXXZ= -28.0722 YYYX= 1.0096 YYYZ= 1.0603 ZZZX= -10.9986 ZZZY= 0.3247 XXYY= -119.1576 XXZZ= -84.1445 YYZZ= -72.5085 XXYZ= 0.1807 YYXZ= -10.3876 ZZXY= 0.1014 N-N= 2.288596926414D+02 E-N=-9.957043619562D+02 KE= 2.312233932768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.603 0.295 79.696 -3.244 0.200 38.684 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 0.014498574 0.012022516 -0.011619868 2 1 0.000631859 -0.001925589 -0.000607576 3 1 0.003253355 -0.034240015 -0.003648798 4 6 0.004427453 -0.030754501 -0.017877763 5 1 -0.000254464 0.001893064 0.001198385 6 1 0.000088400 -0.002882047 -0.000826897 7 1 0.007702423 -0.033369696 -0.003523252 8 6 0.016927997 -0.009863887 0.013412061 9 1 -0.000855524 0.001889678 -0.000549316 10 1 -0.009013456 0.038886718 0.003420276 11 6 -0.006746698 0.029203209 0.012828157 12 1 -0.000311956 -0.002332758 -0.001879445 13 1 0.002172142 0.004202475 -0.002747229 14 1 -0.004326732 0.042152460 -0.001920705 15 6 -0.010426766 -0.021405051 0.023916036 16 6 -0.017766608 0.006523422 -0.009574067 ------------------------------------------------------------------- Cartesian Forces: Max 0.042152460 RMS 0.015026562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027118926 RMS 0.009343014 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10139 0.00378 0.01230 0.01699 0.01762 Eigenvalues --- 0.02361 0.02429 0.02639 0.03003 0.03208 Eigenvalues --- 0.03268 0.03967 0.05428 0.05666 0.07930 Eigenvalues --- 0.08821 0.11676 0.12203 0.12355 0.12373 Eigenvalues --- 0.12402 0.13251 0.13744 0.14307 0.16068 Eigenvalues --- 0.18214 0.20073 0.22351 0.29971 0.37440 Eigenvalues --- 0.39135 0.39168 0.39464 0.39996 0.40170 Eigenvalues --- 0.40384 0.40436 0.40766 0.41824 0.48887 Eigenvalues --- 0.50271 0.562821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54590 -0.53811 0.16977 -0.16938 -0.16666 R20 D4 D8 D3 D6 1 0.16341 -0.14781 -0.14757 -0.14621 -0.14597 RFO step: Lambda0=6.826729440D-07 Lambda=-5.49163277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04951075 RMS(Int)= 0.00132623 Iteration 2 RMS(Cart)= 0.00121696 RMS(Int)= 0.00031389 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00031389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 -0.00024 0.00000 -0.00022 -0.00022 2.02611 R2 2.02950 -0.00992 0.00000 -0.00991 -0.00988 2.01962 R3 2.62392 -0.01545 0.00000 -0.00879 -0.00895 2.61497 R4 4.15740 -0.01023 0.00000 -0.07346 -0.07386 4.08354 R5 3.72491 0.02684 0.00000 0.11575 0.11561 3.84052 R6 3.84252 0.02446 0.00000 0.10442 0.10437 3.94689 R7 4.66271 0.00122 0.00000 0.02694 0.02721 4.68992 R8 2.03253 0.00051 0.00000 0.00034 0.00034 2.03287 R9 4.50811 0.00489 0.00000 0.03988 0.04030 4.54840 R10 4.49882 0.00472 0.00000 0.03873 0.03911 4.53793 R11 2.62390 -0.01586 0.00000 -0.00847 -0.00859 2.61531 R12 2.02630 -0.00023 0.00000 -0.00024 -0.00024 2.02606 R13 4.61783 0.00358 0.00000 0.03261 0.03282 4.65065 R14 3.86134 0.02329 0.00000 0.10103 0.10109 3.96243 R15 2.02947 -0.00994 0.00000 -0.00978 -0.00978 2.01970 R16 2.02298 0.00109 0.00000 0.00069 0.00069 2.02367 R17 2.03624 -0.01235 0.00000 -0.01314 -0.01307 2.02318 R18 2.62081 -0.01309 0.00000 -0.00765 -0.00788 2.61294 R19 2.03253 0.00092 0.00000 0.00020 0.00020 2.03273 R20 2.61329 -0.01039 0.00000 -0.00491 -0.00509 2.60820 R21 2.01469 0.00443 0.00000 0.00305 0.00305 2.01774 R22 2.05316 -0.01856 0.00000 -0.01895 -0.01886 2.03430 R23 3.72626 0.02712 0.00000 0.11840 0.11810 3.84436 R24 4.15740 -0.01001 0.00000 -0.07577 -0.07606 4.08134 A1 2.05005 -0.00069 0.00000 -0.00064 -0.00108 2.04897 A2 2.11906 -0.00121 0.00000 0.00240 0.00197 2.12103 A3 2.11408 0.00191 0.00000 -0.00176 -0.00246 2.11161 A4 2.05685 0.00256 0.00000 0.00742 0.00735 2.06419 A5 2.16946 -0.00511 0.00000 -0.01466 -0.01499 2.15446 A6 2.05688 0.00255 0.00000 0.00725 0.00718 2.06406 A7 2.04730 0.00053 0.00000 0.00107 0.00068 2.04798 A8 2.12411 -0.00113 0.00000 0.00206 0.00167 2.12578 A9 2.11158 0.00074 0.00000 -0.00199 -0.00282 2.10875 A10 2.05458 0.00323 0.00000 0.00866 0.00868 2.06326 A11 2.17950 -0.00761 0.00000 -0.01776 -0.01831 2.16118 A12 2.04890 0.00451 0.00000 0.00975 0.00977 2.05867 A13 2.13661 -0.00256 0.00000 -0.00068 -0.00119 2.13542 A14 2.10520 0.00185 0.00000 0.00081 -0.00009 2.10510 A15 2.04009 0.00110 0.00000 0.00301 0.00250 2.04259 A16 2.11911 -0.00069 0.00000 0.00274 0.00228 2.12138 A17 2.11419 0.00078 0.00000 -0.00269 -0.00335 2.11085 A18 2.04989 -0.00008 0.00000 -0.00005 -0.00052 2.04937 D1 0.00000 -0.00508 0.00000 -0.03463 -0.03453 -0.03453 D2 3.14159 0.00147 0.00000 -0.00095 -0.00103 3.14056 D3 3.14159 0.00394 0.00000 0.02730 0.02722 -3.11437 D4 0.00000 0.01050 0.00000 0.06097 0.06072 0.06072 D5 3.14143 -0.00070 0.00000 0.00255 0.00263 -3.13913 D6 -0.00014 -0.00959 0.00000 -0.05979 -0.05949 -0.05962 D7 -0.00016 0.00585 0.00000 0.03623 0.03612 0.03596 D8 3.14146 -0.00304 0.00000 -0.02611 -0.02599 3.11547 D9 0.01389 -0.00496 0.00000 -0.03596 -0.03589 -0.02201 D10 3.13301 0.00212 0.00000 -0.00053 -0.00058 3.13243 D11 3.13338 0.00284 0.00000 0.02668 0.02654 -3.12327 D12 -0.03068 0.00992 0.00000 0.06211 0.06185 0.03117 D13 3.12829 -0.00130 0.00000 0.00476 0.00480 3.13309 D14 0.04279 -0.00996 0.00000 -0.06393 -0.06387 -0.02108 D15 -0.03570 0.00576 0.00000 0.04007 0.04001 0.00431 D16 -3.12121 -0.00291 0.00000 -0.02863 -0.02865 3.13332 Item Value Threshold Converged? Maximum Force 0.027119 0.000450 NO RMS Force 0.009343 0.000300 NO Maximum Displacement 0.123894 0.001800 NO RMS Displacement 0.050010 0.001200 NO Predicted change in Energy=-1.773332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232781 1.159499 0.698498 2 1 0 -1.092972 0.839477 1.252760 3 1 0 -0.379482 1.427867 -0.325543 4 6 0 1.031735 1.158127 1.260509 5 1 0 1.132254 0.856116 2.288087 6 1 0 3.134458 1.545769 1.046625 7 1 0 2.121806 1.847435 -0.446928 8 6 0 -0.581934 3.289700 0.599040 9 1 0 -1.545818 3.325402 0.133814 10 1 0 -0.537633 2.948687 1.612931 11 6 0 0.560136 3.709268 -0.057860 12 1 0 0.464750 4.059737 -1.070354 13 1 0 2.688100 4.014255 -0.027384 14 1 0 1.964034 3.356171 1.517414 15 6 0 1.820410 3.691469 0.504589 16 6 0 2.168446 1.561344 0.581793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072170 0.000000 3 H 1.068739 1.829293 0.000000 4 C 1.383784 2.148483 2.140059 0.000000 5 H 2.117110 2.454346 3.072997 1.075747 0.000000 6 H 3.407154 4.290980 3.774191 2.148827 2.454724 7 H 2.707275 3.773555 2.539136 2.139799 3.072821 8 C 2.160916 2.586910 2.088604 2.754101 3.422522 9 H 2.595009 2.763500 2.274201 3.551098 4.232060 10 H 2.032318 2.210631 2.468924 2.406911 2.761016 11 C 2.775268 3.561767 2.481799 2.910123 3.737815 12 H 3.467963 4.265376 2.862553 3.764802 4.689123 13 H 4.148263 5.100440 4.023477 3.543964 4.213776 14 H 3.212785 3.968510 3.550621 2.401370 2.745190 15 C 3.265588 4.145047 3.263823 2.758848 3.419598 16 C 2.437415 3.407072 2.707953 1.383962 2.117187 6 7 8 9 10 6 H 0.000000 7 H 1.829526 0.000000 8 C 4.129552 3.237961 0.000000 9 H 5.089725 3.996638 1.070879 0.000000 10 H 3.971541 3.539547 1.070620 1.829245 0.000000 11 C 3.539456 2.461018 1.382706 2.149216 2.138953 12 H 4.234262 2.833510 2.115510 2.455942 3.072332 13 H 2.728764 2.278556 3.407420 4.292617 3.772456 14 H 2.206602 2.481897 2.707357 3.772844 2.536435 15 C 2.573821 2.096828 2.437539 3.406313 2.709339 16 C 1.072143 1.068779 3.248401 4.136223 3.211049 11 12 13 14 15 11 C 0.000000 12 H 1.075673 0.000000 13 H 2.149926 2.456246 0.000000 14 H 2.139414 3.072361 1.828591 0.000000 15 C 1.380201 2.110422 1.067742 1.076507 0.000000 16 C 2.758513 3.445888 2.580293 2.034349 2.159751 16 16 C 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 1.089864 1.183926 0.286689 2 1 0 1.449397 2.094759 -0.149968 3 1 0 0.501487 1.263304 1.175348 4 6 0 1.431021 -0.052008 -0.233827 5 1 0 2.046109 -0.081184 -1.115897 6 1 0 1.276312 -2.192675 -0.128635 7 1 0 0.397684 -1.273683 1.186900 8 6 0 -0.993357 1.253756 -0.283287 9 1 0 -1.297426 2.190271 0.137738 10 1 0 -0.353149 1.284886 -1.140838 11 6 0 -1.441293 0.047572 0.223023 12 1 0 -2.096694 0.065910 1.075775 13 1 0 -1.439351 -2.099970 0.121833 14 1 0 -0.437531 -1.250128 -1.150123 15 6 0 -1.085086 -1.182038 -0.292858 16 6 0 0.991044 -1.251457 0.298238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6159097 3.8376011 2.3518941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4471482342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.557251868 A.U. after 13 cycles Convg = 0.1433D-08 -V/T = 2.0011 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 0.009405338 0.013833936 -0.009324163 2 1 0.000505457 -0.002439072 -0.000814335 3 1 0.002345695 -0.031273639 -0.005671035 4 6 0.004802540 -0.032540554 -0.014326400 5 1 -0.000263546 0.001798238 0.000892864 6 1 0.000325125 -0.003142810 -0.000991540 7 1 0.007431659 -0.030331559 -0.005742507 8 6 0.013005051 -0.012670168 0.010063342 9 1 -0.000847241 0.002362172 0.000017909 10 1 -0.008667883 0.034960915 0.006161753 11 6 -0.006443001 0.031062738 0.010705592 12 1 -0.000146444 -0.002197610 -0.001378794 13 1 0.001407567 0.004252245 -0.001550438 14 1 -0.002959638 0.037427545 0.002335337 15 6 -0.006423017 -0.021229739 0.017443156 16 6 -0.013477660 0.010127362 -0.007820743 ------------------------------------------------------------------- Cartesian Forces: Max 0.037427545 RMS 0.013828779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023864619 RMS 0.007975792 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.10136 0.00535 0.01230 0.01699 0.01761 Eigenvalues --- 0.02357 0.02428 0.02618 0.03003 0.03206 Eigenvalues --- 0.03266 0.04032 0.05427 0.05663 0.07990 Eigenvalues --- 0.08819 0.11660 0.12217 0.12355 0.12373 Eigenvalues --- 0.12401 0.13311 0.13755 0.14298 0.16062 Eigenvalues --- 0.18204 0.20060 0.22357 0.29969 0.37446 Eigenvalues --- 0.39129 0.39168 0.39434 0.40019 0.40124 Eigenvalues --- 0.40385 0.40397 0.40766 0.41824 0.48891 Eigenvalues --- 0.50341 0.562821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54827 -0.54019 0.16896 -0.16844 -0.16577 R20 D8 D4 D3 D6 1 0.16254 -0.14645 -0.14631 -0.14513 -0.14438 RFO step: Lambda0=3.728118856D-07 Lambda=-4.91084374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04637248 RMS(Int)= 0.00127600 Iteration 2 RMS(Cart)= 0.00110929 RMS(Int)= 0.00035610 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00035610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02611 -0.00010 0.00000 -0.00007 -0.00007 2.02604 R2 2.01962 -0.00659 0.00000 -0.00643 -0.00642 2.01321 R3 2.61497 -0.01048 0.00000 -0.00545 -0.00560 2.60937 R4 4.08354 -0.01031 0.00000 -0.07357 -0.07394 4.00960 R5 3.84052 0.02377 0.00000 0.10954 0.10940 3.94993 R6 3.94689 0.02158 0.00000 0.09843 0.09838 4.04527 R7 4.68992 0.00243 0.00000 0.03228 0.03254 4.72246 R8 2.03287 0.00032 0.00000 0.00004 0.00004 2.03291 R9 4.54840 0.00567 0.00000 0.04477 0.04515 4.59355 R10 4.53793 0.00551 0.00000 0.04416 0.04451 4.58244 R11 2.61531 -0.01069 0.00000 -0.00501 -0.00513 2.61018 R12 2.02606 -0.00009 0.00000 -0.00007 -0.00007 2.02599 R13 4.65065 0.00427 0.00000 0.03743 0.03764 4.68829 R14 3.96243 0.02067 0.00000 0.09496 0.09498 4.05741 R15 2.01970 -0.00662 0.00000 -0.00632 -0.00632 2.01338 R16 2.02367 0.00083 0.00000 0.00057 0.00057 2.02424 R17 2.02318 -0.00826 0.00000 -0.00872 -0.00867 2.01451 R18 2.61294 -0.00885 0.00000 -0.00479 -0.00499 2.60795 R19 2.03273 0.00059 0.00000 -0.00010 -0.00010 2.03262 R20 2.60820 -0.00690 0.00000 -0.00274 -0.00291 2.60530 R21 2.01774 0.00320 0.00000 0.00226 0.00226 2.02000 R22 2.03430 -0.01257 0.00000 -0.01255 -0.01248 2.02183 R23 3.84436 0.02386 0.00000 0.11093 0.11068 3.95504 R24 4.08134 -0.01014 0.00000 -0.07577 -0.07607 4.00527 A1 2.04897 -0.00059 0.00000 -0.00113 -0.00168 2.04729 A2 2.12103 -0.00078 0.00000 0.00182 0.00128 2.12231 A3 2.11161 0.00089 0.00000 -0.00413 -0.00492 2.10670 A4 2.06419 0.00216 0.00000 0.00699 0.00690 2.07110 A5 2.15446 -0.00449 0.00000 -0.01477 -0.01515 2.13932 A6 2.06406 0.00215 0.00000 0.00677 0.00668 2.07074 A7 2.04798 0.00036 0.00000 0.00016 -0.00037 2.04761 A8 2.12578 -0.00070 0.00000 0.00159 0.00107 2.12685 A9 2.10875 0.00005 0.00000 -0.00405 -0.00496 2.10379 A10 2.06326 0.00273 0.00000 0.00807 0.00804 2.07130 A11 2.16118 -0.00646 0.00000 -0.01729 -0.01785 2.14334 A12 2.05867 0.00366 0.00000 0.00882 0.00880 2.06747 A13 2.13542 -0.00183 0.00000 -0.00062 -0.00128 2.13415 A14 2.10510 0.00090 0.00000 -0.00204 -0.00305 2.10205 A15 2.04259 0.00083 0.00000 0.00188 0.00122 2.04381 A16 2.12138 -0.00044 0.00000 0.00190 0.00133 2.12271 A17 2.11085 0.00012 0.00000 -0.00467 -0.00543 2.10541 A18 2.04937 -0.00017 0.00000 -0.00072 -0.00130 2.04807 D1 -0.03453 -0.00534 0.00000 -0.03790 -0.03779 -0.07232 D2 3.14056 0.00085 0.00000 -0.00175 -0.00180 3.13876 D3 -3.11437 0.00417 0.00000 0.02986 0.02975 -3.08462 D4 0.06072 0.01035 0.00000 0.06602 0.06574 0.12646 D5 -3.13913 -0.00024 0.00000 0.00318 0.00324 -3.13589 D6 -0.05962 -0.00965 0.00000 -0.06519 -0.06488 -0.12450 D7 0.03596 0.00594 0.00000 0.03933 0.03921 0.07517 D8 3.11547 -0.00347 0.00000 -0.02904 -0.02891 3.08656 D9 -0.02201 -0.00533 0.00000 -0.03948 -0.03939 -0.06140 D10 3.13243 0.00135 0.00000 -0.00154 -0.00158 3.13084 D11 -3.12327 0.00332 0.00000 0.02981 0.02967 -3.09360 D12 0.03117 0.01000 0.00000 0.06774 0.06748 0.09864 D13 3.13309 -0.00057 0.00000 0.00570 0.00573 3.13883 D14 -0.02108 -0.01027 0.00000 -0.06983 -0.06969 -0.09077 D15 0.00431 0.00610 0.00000 0.04355 0.04347 0.04778 D16 3.13332 -0.00360 0.00000 -0.03198 -0.03196 3.10136 Item Value Threshold Converged? Maximum Force 0.023865 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.113921 0.001800 NO RMS Displacement 0.046765 0.001200 NO Predicted change in Energy=-1.587200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228851 1.179691 0.672249 2 1 0 -1.094856 0.862169 1.218771 3 1 0 -0.354679 1.387366 -0.365052 4 6 0 1.028377 1.176558 1.243243 5 1 0 1.123014 0.910630 2.281321 6 1 0 3.127628 1.564650 1.013788 7 1 0 2.110147 1.800575 -0.483892 8 6 0 -0.570951 3.273177 0.624583 9 1 0 -1.539214 3.303858 0.167468 10 1 0 -0.524413 3.001039 1.654245 11 6 0 0.563144 3.689276 -0.042706 12 1 0 0.473738 3.999453 -1.068743 13 1 0 2.689988 3.991861 0.005270 14 1 0 1.937951 3.402056 1.559601 15 6 0 1.816678 3.669833 0.530871 16 6 0 2.157808 1.578131 0.556971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072134 0.000000 3 H 1.065343 1.825429 0.000000 4 C 1.380821 2.146522 2.131641 0.000000 5 H 2.118737 2.459737 3.068247 1.075769 0.000000 6 H 3.395703 4.285426 3.749545 2.147120 2.460256 7 H 2.681990 3.748561 2.502045 2.131343 3.068035 8 C 2.121789 2.537813 2.140662 2.708579 3.346032 9 H 2.546359 2.695281 2.315091 3.503601 4.157328 10 H 2.090211 2.256060 2.590427 2.430804 2.734420 11 C 2.726983 3.511812 2.499019 2.860745 3.665437 12 H 3.387587 4.187572 2.829214 3.690751 4.602751 13 H 4.107649 5.058913 4.023745 3.495635 4.138817 14 H 3.228209 3.970530 3.608243 2.424923 2.718862 15 C 3.225676 4.102830 3.275228 2.710224 3.340426 16 C 2.422434 3.395645 2.683115 1.381248 2.118900 6 7 8 9 10 6 H 0.000000 7 H 1.825918 0.000000 8 C 4.092680 3.253545 0.000000 9 H 5.051784 4.000245 1.071181 0.000000 10 H 3.976280 3.599118 1.066034 1.825384 0.000000 11 C 3.493822 2.480938 1.380067 2.147703 2.129811 12 H 4.160328 2.802668 2.118066 2.462528 3.067214 13 H 2.664581 2.318886 3.396141 4.287867 3.746094 14 H 2.255949 2.601973 2.680570 3.746779 2.496599 15 C 2.526578 2.147090 2.422166 3.395292 2.681410 16 C 1.072107 1.065434 3.213079 4.098514 3.228465 11 12 13 14 15 11 C 0.000000 12 H 1.075619 0.000000 13 H 2.148796 2.462788 0.000000 14 H 2.130722 3.067409 1.824657 0.000000 15 C 1.378664 2.114450 1.068938 1.069905 0.000000 16 C 2.712839 3.367764 2.532525 2.092918 2.119497 16 16 C 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 1.069227 1.175534 0.287132 2 1 0 1.416220 2.091670 -0.148484 3 1 0 0.553264 1.241206 1.216877 4 6 0 1.403387 -0.052479 -0.248581 5 1 0 1.970687 -0.079793 -1.162202 6 1 0 1.243477 -2.190223 -0.127740 7 1 0 0.449687 -1.258672 1.227283 8 6 0 -0.972973 1.246771 -0.284124 9 1 0 -1.262179 2.188390 0.136759 10 1 0 -0.408541 1.267667 -1.188231 11 6 0 -1.413521 0.048514 0.239975 12 1 0 -2.018547 0.065390 1.129141 13 1 0 -1.407839 -2.096972 0.120900 14 1 0 -0.493828 -1.227459 -1.197396 15 6 0 -1.063637 -1.173679 -0.293447 16 6 0 0.970451 -1.244862 0.297894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6273720 3.9548166 2.4179925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8948770751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.572809437 A.U. after 12 cycles Convg = 0.3320D-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 0.005687866 0.014836013 -0.006625151 2 1 0.000394720 -0.002879358 -0.000898974 3 1 0.001457136 -0.027946752 -0.006875483 4 6 0.005083572 -0.033967349 -0.011331717 5 1 -0.000268327 0.001706709 0.000621085 6 1 0.000542039 -0.003391301 -0.001053600 7 1 0.007102275 -0.026947935 -0.007059037 8 6 0.009920342 -0.014421351 0.006639040 9 1 -0.000891578 0.002749342 0.000364505 10 1 -0.008232186 0.030851844 0.007877173 11 6 -0.006281693 0.032582411 0.008742444 12 1 -0.000035740 -0.002053034 -0.000974689 13 1 0.000903347 0.004332919 -0.000744052 14 1 -0.001767203 0.032795594 0.005149730 15 6 -0.003421797 -0.020815042 0.011658212 16 6 -0.010192773 0.012567289 -0.005489488 ------------------------------------------------------------------- Cartesian Forces: Max 0.033967349 RMS 0.012835709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019856847 RMS 0.006690374 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10130 0.00947 0.01230 0.01698 0.01759 Eigenvalues --- 0.02341 0.02427 0.02564 0.03003 0.03200 Eigenvalues --- 0.03260 0.04260 0.05422 0.05655 0.08209 Eigenvalues --- 0.08811 0.11606 0.12261 0.12352 0.12372 Eigenvalues --- 0.12396 0.13472 0.13859 0.14270 0.16040 Eigenvalues --- 0.18174 0.20026 0.22410 0.29961 0.37363 Eigenvalues --- 0.39105 0.39169 0.39330 0.39937 0.40059 Eigenvalues --- 0.40342 0.40385 0.40764 0.41822 0.48895 Eigenvalues --- 0.50460 0.562811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54979 -0.54180 0.16836 -0.16777 -0.16514 R20 D8 D4 D3 D11 1 0.16190 -0.14563 -0.14490 -0.14425 -0.14355 RFO step: Lambda0=1.008460979D-07 Lambda=-4.04985184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03857502 RMS(Int)= 0.00114073 Iteration 2 RMS(Cart)= 0.00091655 RMS(Int)= 0.00043524 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00043524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00008 0.00000 0.00028 0.00028 2.02632 R2 2.01321 -0.00365 0.00000 -0.00210 -0.00209 2.01112 R3 2.60937 -0.00669 0.00000 -0.00239 -0.00255 2.60682 R4 4.00960 -0.00861 0.00000 -0.06230 -0.06271 3.94689 R5 3.94993 0.01986 0.00000 0.10064 0.10048 4.05040 R6 4.04527 0.01786 0.00000 0.08906 0.08900 4.13426 R7 4.72246 0.00359 0.00000 0.04388 0.04419 4.76665 R8 2.03291 0.00015 0.00000 -0.00036 -0.00036 2.03255 R9 4.59355 0.00641 0.00000 0.05679 0.05720 4.65076 R10 4.58244 0.00633 0.00000 0.05734 0.05773 4.64017 R11 2.61018 -0.00676 0.00000 -0.00189 -0.00203 2.60815 R12 2.02599 0.00008 0.00000 0.00030 0.00030 2.02629 R13 4.68829 0.00503 0.00000 0.04919 0.04948 4.73777 R14 4.05741 0.01712 0.00000 0.08477 0.08474 4.14215 R15 2.01338 -0.00367 0.00000 -0.00199 -0.00199 2.01139 R16 2.02424 0.00073 0.00000 0.00074 0.00074 2.02498 R17 2.01451 -0.00474 0.00000 -0.00345 -0.00341 2.01111 R18 2.60795 -0.00553 0.00000 -0.00193 -0.00213 2.60581 R19 2.03262 0.00034 0.00000 -0.00046 -0.00046 2.03216 R20 2.60530 -0.00411 0.00000 -0.00041 -0.00059 2.60470 R21 2.02000 0.00241 0.00000 0.00202 0.00202 2.02202 R22 2.02183 -0.00762 0.00000 -0.00573 -0.00566 2.01617 R23 3.95504 0.01977 0.00000 0.09983 0.09962 4.05466 R24 4.00527 -0.00851 0.00000 -0.06430 -0.06467 3.94060 A1 2.04729 -0.00048 0.00000 -0.00171 -0.00240 2.04489 A2 2.12231 -0.00055 0.00000 0.00058 -0.00009 2.12222 A3 2.10670 -0.00002 0.00000 -0.00688 -0.00783 2.09887 A4 2.07110 0.00196 0.00000 0.00659 0.00648 2.07757 A5 2.13932 -0.00426 0.00000 -0.01533 -0.01582 2.12350 A6 2.07074 0.00195 0.00000 0.00633 0.00622 2.07696 A7 2.04761 0.00024 0.00000 -0.00085 -0.00154 2.04607 A8 2.12685 -0.00048 0.00000 0.00031 -0.00037 2.12648 A9 2.10379 -0.00060 0.00000 -0.00642 -0.00749 2.09630 A10 2.07130 0.00242 0.00000 0.00740 0.00732 2.07863 A11 2.14334 -0.00578 0.00000 -0.01730 -0.01794 2.12540 A12 2.06747 0.00309 0.00000 0.00807 0.00800 2.07547 A13 2.13415 -0.00135 0.00000 -0.00158 -0.00241 2.13174 A14 2.10205 -0.00004 0.00000 -0.00537 -0.00657 2.09548 A15 2.04381 0.00065 0.00000 0.00092 0.00008 2.04389 A16 2.12271 -0.00034 0.00000 0.00035 -0.00036 2.12235 A17 2.10541 -0.00053 0.00000 -0.00710 -0.00805 2.09737 A18 2.04807 -0.00019 0.00000 -0.00145 -0.00217 2.04589 D1 -0.07232 -0.00551 0.00000 -0.04242 -0.04226 -0.11458 D2 3.13876 0.00031 0.00000 -0.00169 -0.00174 3.13702 D3 -3.08462 0.00432 0.00000 0.03250 0.03234 -3.05227 D4 0.12646 0.01014 0.00000 0.07323 0.07287 0.19933 D5 -3.13589 0.00018 0.00000 0.00317 0.00321 -3.13268 D6 -0.12450 -0.00963 0.00000 -0.07287 -0.07250 -0.19701 D7 0.07517 0.00600 0.00000 0.04388 0.04372 0.11889 D8 3.08656 -0.00381 0.00000 -0.03216 -0.03200 3.05456 D9 -0.06140 -0.00556 0.00000 -0.04411 -0.04397 -0.10537 D10 3.13084 0.00072 0.00000 -0.00130 -0.00133 3.12951 D11 -3.09360 0.00370 0.00000 0.03294 0.03279 -3.06081 D12 0.09864 0.00998 0.00000 0.07576 0.07543 0.17407 D13 3.13883 0.00000 0.00000 0.00562 0.00563 -3.13872 D14 -0.09077 -0.01034 0.00000 -0.07780 -0.07754 -0.16831 D15 0.04778 0.00629 0.00000 0.04835 0.04822 0.09600 D16 3.10136 -0.00406 0.00000 -0.03507 -0.03496 3.06640 Item Value Threshold Converged? Maximum Force 0.019857 0.000450 NO RMS Force 0.006690 0.000300 NO Maximum Displacement 0.095795 0.001800 NO RMS Displacement 0.038790 0.001200 NO Predicted change in Energy=-1.351494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225546 1.197252 0.651467 2 1 0 -1.096166 0.876599 1.189041 3 1 0 -0.330129 1.348631 -0.396744 4 6 0 1.026434 1.185538 1.230556 5 1 0 1.115905 0.948702 2.275912 6 1 0 3.122606 1.575747 0.986808 7 1 0 2.099509 1.755493 -0.512439 8 6 0 -0.561344 3.258675 0.644675 9 1 0 -1.534360 3.289900 0.196865 10 1 0 -0.511584 3.051731 1.687407 11 6 0 0.564536 3.678622 -0.031719 12 1 0 0.479630 3.955136 -1.067459 13 1 0 2.690649 3.977847 0.031962 14 1 0 1.912978 3.446535 1.592882 15 6 0 1.813587 3.651017 0.550479 16 6 0 2.148802 1.592898 0.538295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072280 0.000000 3 H 1.064237 1.823278 0.000000 4 C 1.379469 2.145367 2.124845 0.000000 5 H 2.121341 2.465714 3.064971 1.075577 0.000000 6 H 3.386123 4.281092 3.726550 2.146069 2.466136 7 H 2.659359 3.725564 2.466183 2.124705 3.064848 8 C 2.088606 2.501331 2.187758 2.676227 3.287867 9 H 2.509748 2.645837 2.360312 3.471962 4.102139 10 H 2.143381 2.306796 2.697621 2.461075 2.723562 11 C 2.692243 3.478437 2.522405 2.832341 3.616854 12 H 3.325343 4.129445 2.810594 3.640129 4.541104 13 H 4.076726 5.029567 4.027613 3.464568 4.085444 14 H 3.243274 3.977765 3.659418 2.455473 2.709433 15 C 3.192057 4.070851 3.285382 2.675949 3.281218 16 C 2.409745 3.386204 2.660651 1.380173 2.121598 6 7 8 9 10 6 H 0.000000 7 H 1.823946 0.000000 8 C 4.064578 3.267814 0.000000 9 H 5.024904 4.007807 1.071573 0.000000 10 H 3.984559 3.652035 1.064232 1.823323 0.000000 11 C 3.464565 2.507122 1.378938 2.146792 2.122833 12 H 4.106925 2.787558 2.121341 2.469253 3.063973 13 H 2.620764 2.363192 3.386456 4.283826 3.721893 14 H 2.308760 2.706805 2.656437 3.722571 2.458314 15 C 2.492120 2.191930 2.408963 3.385882 2.656722 16 C 1.072265 1.064382 3.182927 4.069653 3.244427 11 12 13 14 15 11 C 0.000000 12 H 1.075373 0.000000 13 H 2.148011 2.469382 0.000000 14 H 2.124027 3.064405 1.823057 0.000000 15 C 1.378349 2.118880 1.070007 1.066909 0.000000 16 C 2.680497 3.308285 2.497590 2.145632 2.085275 16 16 C 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 1.049973 1.170396 0.285933 2 1 0 1.388832 2.091962 -0.144967 3 1 0 0.602086 1.220551 1.250029 4 6 0 1.386789 -0.050244 -0.261357 5 1 0 1.913230 -0.074558 -1.198979 6 1 0 1.224983 -2.185953 -0.126526 7 1 0 0.503925 -1.243663 1.258733 8 6 0 -0.958436 1.238800 -0.283177 9 1 0 -1.240638 2.184697 0.133847 10 1 0 -0.466422 1.249930 -1.226781 11 6 0 -1.396474 0.046973 0.254541 12 1 0 -1.957419 0.061989 1.171897 13 1 0 -1.382675 -2.096750 0.119584 14 1 0 -0.547920 -1.207019 -1.235074 15 6 0 -1.044059 -1.168628 -0.291322 16 6 0 0.955879 -1.237494 0.295089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6403950 4.0383561 2.4684877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9215091877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586018487 A.U. after 12 cycles Convg = 0.7420D-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 0.003106925 0.014307160 -0.004423033 2 1 0.000292159 -0.002974969 -0.000897587 3 1 0.000526576 -0.024137876 -0.006708220 4 6 0.004977480 -0.033055748 -0.009065386 5 1 -0.000261449 0.001566525 0.000434906 6 1 0.000650404 -0.003320011 -0.001042445 7 1 0.006787510 -0.023111602 -0.006939777 8 6 0.007362897 -0.014462720 0.004075671 9 1 -0.000880631 0.002813771 0.000549493 10 1 -0.007771098 0.026386482 0.007915461 11 6 -0.005877028 0.031783531 0.007228914 12 1 0.000031234 -0.001856131 -0.000692406 13 1 0.000568523 0.004098479 -0.000189691 14 1 -0.000643144 0.028100327 0.005866356 15 6 -0.001334101 -0.019248533 0.007497332 16 6 -0.007536257 0.013111313 -0.003609588 ------------------------------------------------------------------- Cartesian Forces: Max 0.033055748 RMS 0.011579310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015625219 RMS 0.005477825 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.10118 0.01229 0.01331 0.01696 0.01757 Eigenvalues --- 0.02333 0.02425 0.02526 0.03001 0.03193 Eigenvalues --- 0.03248 0.04498 0.05412 0.05638 0.08499 Eigenvalues --- 0.08800 0.11504 0.12277 0.12348 0.12371 Eigenvalues --- 0.12387 0.13503 0.13952 0.14215 0.15999 Eigenvalues --- 0.18121 0.19990 0.22428 0.29944 0.37147 Eigenvalues --- 0.39010 0.39169 0.39221 0.39640 0.40039 Eigenvalues --- 0.40319 0.40384 0.40763 0.41821 0.48898 Eigenvalues --- 0.50622 0.562791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54989 -0.54353 0.16791 -0.16740 -0.16482 R20 D8 D3 D4 D11 1 0.16143 -0.14520 -0.14336 -0.14316 -0.14288 RFO step: Lambda0=1.545996084D-07 Lambda=-3.15748623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.03039082 RMS(Int)= 0.00097662 Iteration 2 RMS(Cart)= 0.00074122 RMS(Int)= 0.00047706 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00047706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02632 0.00020 0.00000 0.00066 0.00066 2.02698 R2 2.01112 -0.00173 0.00000 0.00082 0.00082 2.01193 R3 2.60682 -0.00386 0.00000 0.00039 0.00024 2.60705 R4 3.94689 -0.00660 0.00000 -0.04997 -0.05038 3.89652 R5 4.05040 0.01563 0.00000 0.09055 0.09039 4.14079 R6 4.13426 0.01390 0.00000 0.07831 0.07824 4.21251 R7 4.76665 0.00454 0.00000 0.05758 0.05790 4.82455 R8 2.03255 0.00006 0.00000 -0.00052 -0.00052 2.03202 R9 4.65076 0.00695 0.00000 0.07153 0.07193 4.72268 R10 4.64017 0.00692 0.00000 0.07329 0.07367 4.71384 R11 2.60815 -0.00382 0.00000 0.00052 0.00037 2.60852 R12 2.02629 0.00021 0.00000 0.00070 0.00070 2.02698 R13 4.73777 0.00563 0.00000 0.06323 0.06353 4.80130 R14 4.14215 0.01331 0.00000 0.07357 0.07352 4.21566 R15 2.01139 -0.00177 0.00000 0.00088 0.00087 2.01227 R16 2.02498 0.00065 0.00000 0.00100 0.00100 2.02598 R17 2.01111 -0.00245 0.00000 0.00001 0.00004 2.01115 R18 2.60581 -0.00303 0.00000 0.00072 0.00053 2.60635 R19 2.03216 0.00019 0.00000 -0.00057 -0.00057 2.03159 R20 2.60470 -0.00195 0.00000 0.00155 0.00137 2.60608 R21 2.02202 0.00181 0.00000 0.00197 0.00197 2.02399 R22 2.01617 -0.00443 0.00000 -0.00155 -0.00150 2.01466 R23 4.05466 0.01546 0.00000 0.08834 0.08814 4.14280 R24 3.94060 -0.00664 0.00000 -0.05037 -0.05074 3.88986 A1 2.04489 -0.00049 0.00000 -0.00344 -0.00424 2.04066 A2 2.12222 -0.00052 0.00000 -0.00229 -0.00306 2.11916 A3 2.09887 -0.00056 0.00000 -0.00763 -0.00864 2.09022 A4 2.07757 0.00151 0.00000 0.00436 0.00420 2.08178 A5 2.12350 -0.00351 0.00000 -0.01273 -0.01325 2.11025 A6 2.07696 0.00151 0.00000 0.00424 0.00409 2.08105 A7 2.04607 0.00005 0.00000 -0.00290 -0.00373 2.04234 A8 2.12648 -0.00046 0.00000 -0.00261 -0.00341 2.12307 A9 2.09630 -0.00098 0.00000 -0.00708 -0.00822 2.08809 A10 2.07863 0.00186 0.00000 0.00491 0.00478 2.08340 A11 2.12540 -0.00465 0.00000 -0.01425 -0.01490 2.11049 A12 2.07547 0.00234 0.00000 0.00564 0.00550 2.08097 A13 2.13174 -0.00112 0.00000 -0.00428 -0.00521 2.12653 A14 2.09548 -0.00064 0.00000 -0.00673 -0.00800 2.08749 A15 2.04389 0.00034 0.00000 -0.00133 -0.00229 2.04160 A16 2.12235 -0.00039 0.00000 -0.00260 -0.00339 2.11896 A17 2.09737 -0.00089 0.00000 -0.00766 -0.00867 2.08869 A18 2.04589 -0.00031 0.00000 -0.00337 -0.00419 2.04170 D1 -0.11458 -0.00522 0.00000 -0.04501 -0.04481 -0.15940 D2 3.13702 -0.00007 0.00000 -0.00137 -0.00139 3.13563 D3 -3.05227 0.00404 0.00000 0.03364 0.03345 -3.01882 D4 0.19933 0.00919 0.00000 0.07728 0.07688 0.27621 D5 -3.13268 0.00045 0.00000 0.00236 0.00237 -3.13031 D6 -0.19701 -0.00886 0.00000 -0.07696 -0.07656 -0.27357 D7 0.11889 0.00560 0.00000 0.04598 0.04577 0.16466 D8 3.05456 -0.00371 0.00000 -0.03334 -0.03315 3.02140 D9 -0.10537 -0.00530 0.00000 -0.04680 -0.04662 -0.15199 D10 3.12951 0.00027 0.00000 -0.00062 -0.00062 3.12889 D11 -3.06081 0.00362 0.00000 0.03454 0.03435 -3.02646 D12 0.17407 0.00919 0.00000 0.08072 0.08035 0.25443 D13 -3.13872 0.00036 0.00000 0.00464 0.00462 -3.13410 D14 -0.16831 -0.00957 0.00000 -0.08228 -0.08194 -0.25026 D15 0.09600 0.00595 0.00000 0.05078 0.05059 0.14659 D16 3.06640 -0.00398 0.00000 -0.03614 -0.03597 3.03043 Item Value Threshold Converged? Maximum Force 0.015625 0.000450 NO RMS Force 0.005478 0.000300 NO Maximum Displacement 0.089720 0.001800 NO RMS Displacement 0.030509 0.001200 NO Predicted change in Energy=-1.102151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223597 1.211485 0.635886 2 1 0 -1.095960 0.882497 1.166249 3 1 0 -0.310962 1.311897 -0.420430 4 6 0 1.025833 1.185332 1.220285 5 1 0 1.110804 0.970028 2.270377 6 1 0 3.119016 1.578185 0.968518 7 1 0 2.094771 1.713956 -0.532595 8 6 0 -0.554161 3.246622 0.659781 9 1 0 -1.530849 3.283980 0.219229 10 1 0 -0.504002 3.099209 1.712583 11 6 0 0.564418 3.676970 -0.022734 12 1 0 0.482383 3.926822 -1.065145 13 1 0 2.689215 3.972683 0.049939 14 1 0 1.894259 3.489902 1.616659 15 6 0 1.811864 3.636048 0.563829 16 6 0 2.142479 1.604709 0.525557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 H 1.064669 1.821582 0.000000 4 C 1.379594 2.143976 2.120138 0.000000 5 H 2.123790 2.469123 3.062472 1.075300 0.000000 6 H 3.379078 4.276576 3.710099 2.144559 2.469333 7 H 2.644363 3.709200 2.441677 2.120061 3.062396 8 C 2.061948 2.477730 2.229162 2.656965 3.247924 9 H 2.485508 2.617842 2.405494 3.455873 4.066929 10 H 2.191212 2.358540 2.789534 2.499136 2.729862 11 C 2.670836 3.461158 2.553042 2.822456 3.589488 12 H 3.281002 4.091235 2.807648 3.610304 4.501472 13 H 4.056109 5.012280 4.037585 3.450490 4.054339 14 H 3.261658 3.992848 3.708967 2.494458 2.718623 15 C 3.166512 4.049740 3.298005 2.656085 3.242137 16 C 2.401065 3.379285 2.645752 1.380371 2.124046 6 7 8 9 10 6 H 0.000000 7 H 1.822319 0.000000 8 C 4.046137 3.284458 0.000000 9 H 5.009233 4.021858 1.072101 0.000000 10 H 3.999176 3.703158 1.064256 1.821719 0.000000 11 C 3.451585 2.540740 1.379219 2.145491 2.118173 12 H 4.074765 2.789298 2.124256 2.473047 3.061645 13 H 2.600411 2.407188 3.379136 4.279242 3.704589 14 H 2.361097 2.795261 2.639992 3.704939 2.431768 15 C 2.471279 2.230834 2.399777 3.378820 2.640278 16 C 1.072633 1.064845 3.160025 4.050571 3.262886 11 12 13 14 15 11 C 0.000000 12 H 1.075071 0.000000 13 H 2.146506 2.472978 0.000000 14 H 2.119216 3.062085 1.821990 0.000000 15 C 1.379076 2.122646 1.071052 1.066114 0.000000 16 C 2.661796 3.267791 2.476375 2.192275 2.058424 16 16 C 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 1.030094 1.171225 0.283398 2 1 0 1.364160 2.097346 -0.142320 3 1 0 0.644038 1.207969 1.274928 4 6 0 1.380478 -0.042732 -0.270513 5 1 0 1.874274 -0.062052 -1.225532 6 1 0 1.226378 -2.176985 -0.127854 7 1 0 0.560816 -1.232281 1.281191 8 6 0 -0.952311 1.229059 -0.280833 9 1 0 -1.238074 2.176332 0.131979 10 1 0 -0.527408 1.235294 -1.256567 11 6 0 -1.389435 0.040335 0.265154 12 1 0 -1.913795 0.052422 1.203598 13 1 0 -1.360997 -2.101129 0.120891 14 1 0 -0.596524 -1.195484 -1.262957 15 6 0 -1.024651 -1.169620 -0.286925 16 6 0 0.950347 -1.228505 0.290159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6502954 4.0866443 2.5002921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4826318841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596828127 A.U. after 12 cycles Convg = 0.6138D-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 0.001538876 0.012532821 -0.002848347 2 1 0.000165729 -0.002685152 -0.000849103 3 1 -0.000313964 -0.020002951 -0.005737194 4 6 0.004490112 -0.029689173 -0.007317267 5 1 -0.000234773 0.001349693 0.000342486 6 1 0.000659975 -0.002844667 -0.000983344 7 1 0.006356665 -0.019001598 -0.005978697 8 6 0.005334415 -0.013011520 0.002369748 9 1 -0.000816752 0.002510370 0.000627884 10 1 -0.007179181 0.021669127 0.006954731 11 6 -0.005129741 0.028529226 0.006016009 12 1 0.000061904 -0.001582317 -0.000526245 13 1 0.000401906 0.003461378 0.000171111 14 1 0.000343353 0.023271718 0.005391048 15 6 -0.000200313 -0.016411645 0.004710832 16 6 -0.005478209 0.011904691 -0.002343652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029689173 RMS 0.009920122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011762033 RMS 0.004362309 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.10099 0.01229 0.01599 0.01694 0.01755 Eigenvalues --- 0.02344 0.02423 0.02508 0.02998 0.03182 Eigenvalues --- 0.03229 0.04657 0.05393 0.05612 0.08677 Eigenvalues --- 0.08797 0.11351 0.12262 0.12340 0.12367 Eigenvalues --- 0.12377 0.13477 0.13909 0.14125 0.15938 Eigenvalues --- 0.18041 0.19959 0.22431 0.29918 0.36867 Eigenvalues --- 0.38821 0.39168 0.39180 0.39321 0.39974 Eigenvalues --- 0.40309 0.40383 0.40761 0.41820 0.48899 Eigenvalues --- 0.50824 0.562711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54894 -0.54463 0.16769 -0.16742 -0.16490 R20 D8 D3 D11 D16 1 0.16117 -0.14517 -0.14262 -0.14253 -0.14230 RFO step: Lambda0=1.036181435D-06 Lambda=-2.34972461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02486566 RMS(Int)= 0.00081435 Iteration 2 RMS(Cart)= 0.00060248 RMS(Int)= 0.00045518 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00045518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02698 0.00027 0.00000 0.00105 0.00105 2.02802 R2 2.01193 -0.00067 0.00000 0.00238 0.00236 2.01430 R3 2.60705 -0.00186 0.00000 0.00273 0.00262 2.60967 R4 3.89652 -0.00501 0.00000 -0.04109 -0.04139 3.85512 R5 4.14079 0.01176 0.00000 0.08172 0.08158 4.22237 R6 4.21251 0.01033 0.00000 0.06887 0.06884 4.28134 R7 4.82455 0.00497 0.00000 0.06962 0.06985 4.89440 R8 2.03202 0.00005 0.00000 -0.00039 -0.00039 2.03163 R9 4.72268 0.00698 0.00000 0.08498 0.08528 4.80796 R10 4.71384 0.00695 0.00000 0.08724 0.08752 4.80137 R11 2.60852 -0.00177 0.00000 0.00230 0.00219 2.61071 R12 2.02698 0.00027 0.00000 0.00107 0.00107 2.02806 R13 4.80130 0.00574 0.00000 0.07512 0.07533 4.87663 R14 4.21566 0.00994 0.00000 0.06516 0.06513 4.28080 R15 2.01227 -0.00075 0.00000 0.00231 0.00229 2.01456 R16 2.02598 0.00057 0.00000 0.00130 0.00130 2.02728 R17 2.01115 -0.00112 0.00000 0.00192 0.00194 2.01309 R18 2.60635 -0.00125 0.00000 0.00299 0.00285 2.60919 R19 2.03159 0.00014 0.00000 -0.00039 -0.00039 2.03120 R20 2.60608 -0.00043 0.00000 0.00309 0.00295 2.60903 R21 2.02399 0.00134 0.00000 0.00203 0.00203 2.02602 R22 2.01466 -0.00248 0.00000 0.00071 0.00074 2.01541 R23 4.14280 0.01164 0.00000 0.07964 0.07948 4.22228 R24 3.88986 -0.00516 0.00000 -0.03931 -0.03959 3.85026 A1 2.04066 -0.00062 0.00000 -0.00649 -0.00732 2.03334 A2 2.11916 -0.00055 0.00000 -0.00569 -0.00647 2.11269 A3 2.09022 -0.00070 0.00000 -0.00631 -0.00724 2.08298 A4 2.08178 0.00091 0.00000 0.00105 0.00084 2.08262 A5 2.11025 -0.00241 0.00000 -0.00817 -0.00862 2.10163 A6 2.08105 0.00093 0.00000 0.00119 0.00098 2.08203 A7 2.04234 -0.00023 0.00000 -0.00619 -0.00706 2.03528 A8 2.12307 -0.00049 0.00000 -0.00609 -0.00691 2.11616 A9 2.08809 -0.00101 0.00000 -0.00585 -0.00691 2.08118 A10 2.08340 0.00114 0.00000 0.00134 0.00113 2.08453 A11 2.11049 -0.00319 0.00000 -0.00923 -0.00981 2.10068 A12 2.08097 0.00148 0.00000 0.00216 0.00196 2.08293 A13 2.12653 -0.00097 0.00000 -0.00733 -0.00824 2.11829 A14 2.08749 -0.00079 0.00000 -0.00572 -0.00687 2.08062 A15 2.04160 -0.00009 0.00000 -0.00519 -0.00616 2.03544 A16 2.11896 -0.00046 0.00000 -0.00574 -0.00652 2.11244 A17 2.08869 -0.00089 0.00000 -0.00615 -0.00706 2.08163 A18 2.04170 -0.00055 0.00000 -0.00664 -0.00746 2.03425 D1 -0.15940 -0.00449 0.00000 -0.04481 -0.04460 -0.20400 D2 3.13563 -0.00022 0.00000 -0.00017 -0.00014 3.13549 D3 -3.01882 0.00339 0.00000 0.03317 0.03298 -2.98584 D4 0.27621 0.00766 0.00000 0.07781 0.07744 0.35365 D5 -3.13031 0.00046 0.00000 -0.00006 -0.00010 -3.13040 D6 -0.27357 -0.00747 0.00000 -0.07737 -0.07701 -0.35057 D7 0.16466 0.00473 0.00000 0.04457 0.04436 0.20903 D8 3.02140 -0.00320 0.00000 -0.03274 -0.03255 2.98885 D9 -0.15199 -0.00458 0.00000 -0.04656 -0.04636 -0.19835 D10 3.12889 0.00006 0.00000 0.00098 0.00103 3.12992 D11 -3.02646 0.00311 0.00000 0.03433 0.03414 -2.99231 D12 0.25443 0.00775 0.00000 0.08188 0.08153 0.33596 D13 -3.13410 0.00041 0.00000 0.00171 0.00164 -3.13245 D14 -0.25026 -0.00809 0.00000 -0.08271 -0.08240 -0.33265 D15 0.14659 0.00506 0.00000 0.04926 0.04905 0.19564 D16 3.03043 -0.00343 0.00000 -0.03517 -0.03499 2.99545 Item Value Threshold Converged? Maximum Force 0.011762 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.081854 0.001800 NO RMS Displacement 0.024960 0.001200 NO Predicted change in Energy=-8.645249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223713 1.223037 0.623704 2 1 0 -1.094349 0.882731 1.150875 3 1 0 -0.301331 1.276851 -0.438023 4 6 0 1.026059 1.179384 1.209591 5 1 0 1.107100 0.980358 2.262987 6 1 0 3.116324 1.575265 0.958167 7 1 0 2.099110 1.676876 -0.547189 8 6 0 -0.549903 3.236258 0.671858 9 1 0 -1.528103 3.283302 0.233924 10 1 0 -0.505722 3.142525 1.732087 11 6 0 0.563536 3.680898 -0.012941 12 1 0 0.483396 3.908800 -1.060307 13 1 0 2.686296 3.972879 0.059856 14 1 0 1.885584 3.532467 1.633559 15 6 0 1.812130 3.624472 0.573569 16 6 0 2.139096 1.614222 0.516274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073184 0.000000 3 H 1.065920 1.819012 0.000000 4 C 1.380978 2.141864 2.118040 0.000000 5 H 2.125372 2.468340 3.060562 1.075092 0.000000 6 H 3.375171 4.271593 3.703884 2.142229 2.468492 7 H 2.640544 3.703009 2.435992 2.117833 3.060443 8 C 2.040044 2.462716 2.265590 2.646421 3.219695 9 H 2.469424 2.606086 2.445880 3.449948 4.045361 10 H 2.234385 2.406441 2.869127 2.544263 2.749184 11 C 2.658225 3.454387 2.590006 2.822425 3.573266 12 H 3.247956 4.066411 2.816059 3.591188 4.473149 13 H 4.043230 5.003261 4.054919 3.447013 4.037677 14 H 3.286701 4.016726 3.763223 2.540774 2.741437 15 C 3.148660 4.037084 3.316829 2.645919 3.215982 16 C 2.397381 3.375347 2.642004 1.381530 2.125513 6 7 8 9 10 6 H 0.000000 7 H 1.819655 0.000000 8 C 4.035107 3.306815 0.000000 9 H 5.001262 4.043195 1.072788 0.000000 10 H 4.021749 3.758773 1.065281 1.819224 0.000000 11 C 3.448690 2.580603 1.380725 2.143358 2.116195 12 H 4.056097 2.802732 2.126126 2.472329 3.059901 13 H 2.596236 2.446411 3.374928 4.273989 3.697948 14 H 2.408633 2.871319 2.635186 3.697881 2.424893 15 C 2.459285 2.265301 2.395740 3.374747 2.635692 16 C 1.073201 1.066058 3.144189 4.039047 3.287700 11 12 13 14 15 11 C 0.000000 12 H 1.074866 0.000000 13 H 2.143982 2.472173 0.000000 14 H 2.116791 3.060175 1.819792 0.000000 15 C 1.380639 2.125071 1.072126 1.066508 0.000000 16 C 2.652095 3.239141 2.463942 2.234335 2.037472 16 16 C 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 1.011496 1.175870 0.279698 2 1 0 1.344394 2.104083 -0.143768 3 1 0 0.682401 1.206296 1.293086 4 6 0 1.379955 -0.033386 -0.276214 5 1 0 1.846458 -0.047321 -1.244719 6 1 0 1.238370 -2.166182 -0.133816 7 1 0 0.617135 -1.228819 1.296765 8 6 0 -0.950509 1.220599 -0.277358 9 1 0 -1.246050 2.166054 0.134523 10 1 0 -0.588383 1.228756 -1.279168 11 6 0 -1.387934 0.031826 0.272076 12 1 0 -1.880437 0.041077 1.227425 13 1 0 -1.344030 -2.106805 0.127194 14 1 0 -0.642642 -1.195527 -1.283221 15 6 0 -1.007261 -1.174466 -0.281199 16 6 0 0.949718 -1.220711 0.283946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513189 4.1126818 2.5171090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6784735103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.605347969 A.U. after 12 cycles Convg = 0.5655D-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 0.000792501 0.010070082 -0.001642328 2 1 0.000035687 -0.002128208 -0.000749933 3 1 -0.000855007 -0.015738268 -0.004532948 4 6 0.003802688 -0.024831072 -0.005865779 5 1 -0.000183136 0.001045850 0.000292958 6 1 0.000589552 -0.002120120 -0.000855240 7 1 0.005606134 -0.014830118 -0.004775607 8 6 0.003845296 -0.010623098 0.001150616 9 1 -0.000707467 0.001962070 0.000614314 10 1 -0.006282782 0.016919562 0.005639230 11 6 -0.004156224 0.023790825 0.004944020 12 1 0.000066950 -0.001222111 -0.000417395 13 1 0.000335694 0.002583837 0.000347898 14 1 0.000987790 0.018368402 0.004483903 15 6 0.000108574 -0.012762667 0.002734567 16 6 -0.003986250 0.009515035 -0.001368277 ------------------------------------------------------------------- Cartesian Forces: Max 0.024831072 RMS 0.007997253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008413917 RMS 0.003341475 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.10076 0.01229 0.01692 0.01721 0.01763 Eigenvalues --- 0.02384 0.02420 0.02502 0.02994 0.03167 Eigenvalues --- 0.03206 0.04767 0.05367 0.05580 0.08696 Eigenvalues --- 0.08793 0.11158 0.12240 0.12327 0.12359 Eigenvalues --- 0.12366 0.13443 0.13840 0.14001 0.15861 Eigenvalues --- 0.17926 0.19930 0.22439 0.29880 0.36556 Eigenvalues --- 0.38612 0.39000 0.39167 0.39175 0.39902 Eigenvalues --- 0.40303 0.40383 0.40761 0.41818 0.48896 Eigenvalues --- 0.50961 0.562521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R11 R3 R18 1 0.54745 -0.54429 0.16784 -0.16778 -0.16532 R20 D8 D16 D11 D14 1 0.16130 -0.14532 -0.14310 -0.14293 -0.14248 RFO step: Lambda0=9.213252947D-07 Lambda=-1.64362206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02181605 RMS(Int)= 0.00067076 Iteration 2 RMS(Cart)= 0.00051533 RMS(Int)= 0.00039682 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00039682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00028 0.00000 0.00133 0.00133 2.02936 R2 2.01430 -0.00007 0.00000 0.00350 0.00347 2.01777 R3 2.60967 -0.00067 0.00000 0.00407 0.00400 2.61367 R4 3.85512 -0.00353 0.00000 -0.03126 -0.03147 3.82366 R5 4.22237 0.00841 0.00000 0.07417 0.07406 4.29644 R6 4.28134 0.00729 0.00000 0.06084 0.06083 4.34218 R7 4.89440 0.00475 0.00000 0.07972 0.07987 4.97427 R8 2.03163 0.00008 0.00000 -0.00014 -0.00014 2.03149 R9 4.80796 0.00638 0.00000 0.09673 0.09694 4.90490 R10 4.80137 0.00633 0.00000 0.09845 0.09865 4.90002 R11 2.61071 -0.00061 0.00000 0.00337 0.00330 2.61401 R12 2.02806 0.00026 0.00000 0.00132 0.00132 2.02938 R13 4.87663 0.00526 0.00000 0.08435 0.08448 4.96112 R14 4.28080 0.00710 0.00000 0.05967 0.05966 4.34046 R15 2.01456 -0.00016 0.00000 0.00329 0.00327 2.01782 R16 2.02728 0.00048 0.00000 0.00154 0.00154 2.02881 R17 2.01309 -0.00032 0.00000 0.00335 0.00336 2.01645 R18 2.60919 -0.00022 0.00000 0.00428 0.00418 2.61337 R19 2.03120 0.00014 0.00000 -0.00009 -0.00009 2.03112 R20 2.60903 0.00034 0.00000 0.00400 0.00391 2.61294 R21 2.02602 0.00095 0.00000 0.00206 0.00206 2.02808 R22 2.01541 -0.00123 0.00000 0.00237 0.00239 2.01780 R23 4.22228 0.00837 0.00000 0.07379 0.07367 4.29595 R24 3.85026 -0.00366 0.00000 -0.02843 -0.02861 3.82165 A1 2.03334 -0.00072 0.00000 -0.00965 -0.01043 2.02291 A2 2.11269 -0.00050 0.00000 -0.00796 -0.00866 2.10403 A3 2.08298 -0.00065 0.00000 -0.00476 -0.00555 2.07743 A4 2.08262 0.00046 0.00000 -0.00176 -0.00201 2.08060 A5 2.10163 -0.00155 0.00000 -0.00455 -0.00494 2.09669 A6 2.08203 0.00049 0.00000 -0.00148 -0.00173 2.08030 A7 2.03528 -0.00047 0.00000 -0.00965 -0.01046 2.02482 A8 2.11616 -0.00045 0.00000 -0.00848 -0.00923 2.10693 A9 2.08118 -0.00088 0.00000 -0.00434 -0.00525 2.07593 A10 2.08453 0.00060 0.00000 -0.00174 -0.00200 2.08254 A11 2.10068 -0.00203 0.00000 -0.00516 -0.00567 2.09501 A12 2.08293 0.00082 0.00000 -0.00095 -0.00121 2.08171 A13 2.11829 -0.00077 0.00000 -0.00915 -0.00993 2.10835 A14 2.08062 -0.00071 0.00000 -0.00403 -0.00498 2.07565 A15 2.03544 -0.00044 0.00000 -0.00931 -0.01016 2.02528 A16 2.11244 -0.00043 0.00000 -0.00769 -0.00836 2.10409 A17 2.08163 -0.00073 0.00000 -0.00428 -0.00503 2.07660 A18 2.03425 -0.00072 0.00000 -0.00998 -0.01071 2.02353 D1 -0.20400 -0.00353 0.00000 -0.04189 -0.04169 -0.24569 D2 3.13549 -0.00015 0.00000 0.00334 0.00340 3.13889 D3 -2.98584 0.00261 0.00000 0.03166 0.03148 -2.95437 D4 0.35365 0.00600 0.00000 0.07688 0.07656 0.43021 D5 -3.13040 0.00024 0.00000 -0.00485 -0.00491 -3.13531 D6 -0.35057 -0.00589 0.00000 -0.07661 -0.07631 -0.42688 D7 0.20903 0.00362 0.00000 0.04040 0.04020 0.24923 D8 2.98885 -0.00251 0.00000 -0.03137 -0.03120 2.95766 D9 -0.19835 -0.00361 0.00000 -0.04356 -0.04336 -0.24171 D10 3.12992 0.00007 0.00000 0.00479 0.00486 3.13479 D11 -2.99231 0.00244 0.00000 0.03295 0.03277 -2.95954 D12 0.33596 0.00612 0.00000 0.08129 0.08099 0.41695 D13 -3.13245 0.00020 0.00000 -0.00376 -0.00386 -3.13631 D14 -0.33265 -0.00639 0.00000 -0.08170 -0.08143 -0.41408 D15 0.19564 0.00391 0.00000 0.04462 0.04442 0.24007 D16 2.99545 -0.00269 0.00000 -0.03332 -0.03315 2.96230 Item Value Threshold Converged? Maximum Force 0.008414 0.000450 NO RMS Force 0.003341 0.000300 NO Maximum Displacement 0.078432 0.001800 NO RMS Displacement 0.021906 0.001200 NO Predicted change in Energy=-6.439338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225233 1.231704 0.614726 2 1 0 -1.091722 0.879790 1.142541 3 1 0 -0.300658 1.243513 -0.450299 4 6 0 1.027178 1.168500 1.198178 5 1 0 1.105258 0.981789 2.253976 6 1 0 3.114236 1.570186 0.953391 7 1 0 2.110884 1.644036 -0.558053 8 6 0 -0.548126 3.228062 0.681125 9 1 0 -1.525790 3.285441 0.241236 10 1 0 -0.516369 3.181833 1.746709 11 6 0 0.562126 3.689647 -0.002102 12 1 0 0.483698 3.899127 -1.053389 13 1 0 2.682844 3.975164 0.063999 14 1 0 1.885669 3.573971 1.645652 15 6 0 1.813648 3.616217 0.581148 16 6 0 2.137865 1.621344 0.509151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073889 0.000000 3 H 1.067758 1.815273 0.000000 4 C 1.383093 2.139203 2.118078 0.000000 5 H 2.125983 2.464226 3.059118 1.075019 0.000000 6 H 3.373621 4.266440 3.706557 2.139412 2.464494 7 H 2.646293 3.705776 2.446950 2.117758 3.058981 8 C 2.023392 2.454136 2.297781 2.643997 3.202074 9 H 2.459427 2.605365 2.479645 3.451786 4.034891 10 H 2.273577 2.448562 2.937765 2.595561 2.779782 11 C 2.653656 3.455534 2.632270 2.830747 3.566142 12 H 3.224955 4.052216 2.833940 3.580677 4.453747 13 H 4.035688 4.999194 4.077708 3.450356 4.030517 14 H 3.317368 4.046800 3.821527 2.592977 2.774618 15 C 3.137525 4.030430 3.341242 2.643970 3.200060 16 C 2.397331 3.373621 2.647583 1.383276 2.125964 6 7 8 9 10 6 H 0.000000 7 H 1.815663 0.000000 8 C 4.029340 3.333921 0.000000 9 H 4.997910 4.069210 1.073602 0.000000 10 H 4.050686 3.818273 1.067059 1.815520 0.000000 11 C 3.452296 2.625310 1.382938 2.140557 2.116451 12 H 4.046092 2.824628 2.126859 2.467936 3.058627 13 H 2.600199 2.479565 3.373154 4.268457 3.700791 14 H 2.450257 2.937973 2.640705 3.700498 2.435934 15 C 2.452823 2.296873 2.395544 3.372950 2.641250 16 C 1.073902 1.067787 3.134592 4.032787 3.318379 11 12 13 14 15 11 C 0.000000 12 H 1.074820 0.000000 13 H 2.140872 2.467910 0.000000 14 H 2.116658 3.058770 1.816059 0.000000 15 C 1.382707 2.126150 1.073214 1.067774 0.000000 16 C 2.649946 3.219642 2.456752 2.273321 2.022330 16 16 C 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 0.995113 1.183024 0.274756 2 1 0 1.328118 2.111389 -0.150077 3 1 0 0.717608 1.214584 1.305339 4 6 0 1.384387 -0.023195 -0.278821 5 1 0 1.827844 -0.032214 -1.258072 6 1 0 1.255616 -2.154430 -0.143404 7 1 0 0.671720 -1.231935 1.307354 8 6 0 -0.952561 1.213478 -0.272740 9 1 0 -1.260426 2.154513 0.142343 10 1 0 -0.648500 1.230131 -1.295425 11 6 0 -1.391137 0.022119 0.275741 12 1 0 -1.855407 0.028335 1.245098 13 1 0 -1.329027 -2.113390 0.137615 14 1 0 -0.686176 -1.205510 -1.297853 15 6 0 -0.992238 -1.181737 -0.275159 16 6 0 0.952873 -1.213934 0.277404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6456569 4.1186114 2.5209501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5687159730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611716534 A.U. after 12 cycles Convg = 0.3648D-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 0.000422553 0.007205214 -0.000965874 2 1 -0.000069360 -0.001426660 -0.000582725 3 1 -0.001048969 -0.011529481 -0.003242531 4 6 0.002933815 -0.018772217 -0.004525348 5 1 -0.000113867 0.000684135 0.000250850 6 1 0.000462910 -0.001342956 -0.000641478 7 1 0.004513825 -0.010755904 -0.003495416 8 6 0.002585874 -0.007711913 0.000550726 9 1 -0.000555200 0.001291412 0.000505269 10 1 -0.005073863 0.012327566 0.004144872 11 6 -0.003013998 0.017871792 0.003884155 12 1 0.000055409 -0.000806643 -0.000326915 13 1 0.000293581 0.001672408 0.000348970 14 1 0.001219698 0.013507016 0.003363604 15 6 0.000114434 -0.008801275 0.001499980 16 6 -0.002726843 0.006587506 -0.000768140 ------------------------------------------------------------------- Cartesian Forces: Max 0.018772217 RMS 0.005898445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005739364 RMS 0.002402903 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10048 0.01228 0.01689 0.01737 0.01802 Eigenvalues --- 0.02416 0.02427 0.02520 0.02988 0.03151 Eigenvalues --- 0.03180 0.04805 0.05335 0.05541 0.08657 Eigenvalues --- 0.08767 0.10935 0.12216 0.12312 0.12345 Eigenvalues --- 0.12353 0.13402 0.13756 0.13849 0.15767 Eigenvalues --- 0.17772 0.19903 0.22462 0.29831 0.36245 Eigenvalues --- 0.38408 0.38729 0.39163 0.39167 0.39826 Eigenvalues --- 0.40300 0.40383 0.40760 0.41817 0.48888 Eigenvalues --- 0.51037 0.562161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R3 R11 R18 1 0.54584 -0.54242 -0.16838 0.16832 -0.16595 R20 D8 D11 D16 D3 1 0.16180 -0.14534 -0.14427 -0.14388 -0.14297 RFO step: Lambda0=4.164268572D-08 Lambda=-1.02578209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.02129076 RMS(Int)= 0.00056598 Iteration 2 RMS(Cart)= 0.00049157 RMS(Int)= 0.00031386 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00024 0.00000 0.00152 0.00152 2.03088 R2 2.01777 0.00012 0.00000 0.00394 0.00392 2.02169 R3 2.61367 0.00000 0.00000 0.00468 0.00465 2.61831 R4 3.82366 -0.00246 0.00000 -0.02151 -0.02161 3.80204 R5 4.29644 0.00574 0.00000 0.07019 0.07013 4.36656 R6 4.34218 0.00492 0.00000 0.05633 0.05635 4.39853 R7 4.97427 0.00397 0.00000 0.08706 0.08712 5.06139 R8 2.03149 0.00012 0.00000 0.00020 0.00020 2.03169 R9 4.90490 0.00522 0.00000 0.10615 0.10627 5.01117 R10 4.90002 0.00520 0.00000 0.10716 0.10726 5.00728 R11 2.61401 -0.00005 0.00000 0.00428 0.00425 2.61826 R12 2.02938 0.00022 0.00000 0.00148 0.00148 2.03086 R13 4.96112 0.00431 0.00000 0.09083 0.09088 5.05200 R14 4.34046 0.00484 0.00000 0.05747 0.05749 4.39795 R15 2.01782 0.00008 0.00000 0.00373 0.00371 2.02153 R16 2.02881 0.00037 0.00000 0.00171 0.00171 2.03053 R17 2.01645 0.00000 0.00000 0.00402 0.00403 2.02048 R18 2.61337 0.00034 0.00000 0.00486 0.00481 2.61818 R19 2.03112 0.00016 0.00000 0.00029 0.00029 2.03141 R20 2.61294 0.00061 0.00000 0.00477 0.00472 2.61766 R21 2.02808 0.00063 0.00000 0.00204 0.00204 2.03012 R22 2.01780 -0.00054 0.00000 0.00328 0.00330 2.02110 R23 4.29595 0.00573 0.00000 0.07142 0.07134 4.36729 R24 3.82165 -0.00243 0.00000 -0.01996 -0.02005 3.80160 A1 2.02291 -0.00073 0.00000 -0.01234 -0.01297 2.00994 A2 2.10403 -0.00037 0.00000 -0.00917 -0.00973 2.09430 A3 2.07743 -0.00046 0.00000 -0.00252 -0.00310 2.07433 A4 2.08060 0.00012 0.00000 -0.00424 -0.00451 2.07609 A5 2.09669 -0.00079 0.00000 -0.00099 -0.00129 2.09540 A6 2.08030 0.00013 0.00000 -0.00408 -0.00435 2.07595 A7 2.02482 -0.00057 0.00000 -0.01259 -0.01327 2.01155 A8 2.10693 -0.00034 0.00000 -0.00986 -0.01045 2.09648 A9 2.07593 -0.00062 0.00000 -0.00211 -0.00280 2.07313 A10 2.08254 0.00017 0.00000 -0.00450 -0.00479 2.07775 A11 2.09501 -0.00103 0.00000 -0.00112 -0.00153 2.09348 A12 2.08171 0.00030 0.00000 -0.00402 -0.00430 2.07742 A13 2.10835 -0.00053 0.00000 -0.01030 -0.01092 2.09744 A14 2.07565 -0.00051 0.00000 -0.00177 -0.00247 2.07317 A15 2.02528 -0.00058 0.00000 -0.01266 -0.01336 2.01192 A16 2.10409 -0.00033 0.00000 -0.00895 -0.00949 2.09459 A17 2.07660 -0.00050 0.00000 -0.00206 -0.00261 2.07398 A18 2.02353 -0.00072 0.00000 -0.01263 -0.01324 2.01029 D1 -0.24569 -0.00243 0.00000 -0.03572 -0.03555 -0.28123 D2 3.13889 0.00003 0.00000 0.00831 0.00839 -3.13590 D3 -2.95437 0.00181 0.00000 0.02985 0.02971 -2.92466 D4 0.43021 0.00428 0.00000 0.07387 0.07364 0.50385 D5 -3.13531 -0.00002 0.00000 -0.00990 -0.00998 3.13790 D6 -0.42688 -0.00420 0.00000 -0.07444 -0.07421 -0.50110 D7 0.24923 0.00245 0.00000 0.03414 0.03397 0.28320 D8 2.95766 -0.00174 0.00000 -0.03039 -0.03026 2.92739 D9 -0.24171 -0.00250 0.00000 -0.03723 -0.03706 -0.27877 D10 3.13479 0.00018 0.00000 0.00988 0.00997 -3.13843 D11 -2.95954 0.00172 0.00000 0.03124 0.03111 -2.92843 D12 0.41695 0.00440 0.00000 0.07835 0.07814 0.49509 D13 -3.13631 -0.00004 0.00000 -0.00942 -0.00952 3.13735 D14 -0.41408 -0.00456 0.00000 -0.07909 -0.07889 -0.49297 D15 0.24007 0.00265 0.00000 0.03774 0.03757 0.27763 D16 2.96230 -0.00187 0.00000 -0.03194 -0.03181 2.93049 Item Value Threshold Converged? Maximum Force 0.005739 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.077468 0.001800 NO RMS Displacement 0.021396 0.001200 NO Predicted change in Energy=-4.390567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227975 1.237538 0.607687 2 1 0 -1.088655 0.876109 1.140198 3 1 0 -0.308849 1.211368 -0.458761 4 6 0 1.028829 1.154977 1.185082 5 1 0 1.105015 0.978032 2.242807 6 1 0 3.112477 1.565392 0.952495 7 1 0 2.129655 1.614832 -0.567121 8 6 0 -0.548637 3.222115 0.688899 9 1 0 -1.523666 3.288031 0.242198 10 1 0 -0.536057 3.217719 1.758008 11 6 0 0.560612 3.700814 0.010686 12 1 0 0.484259 3.894014 -1.044026 13 1 0 2.679501 3.977096 0.064019 14 1 0 1.894138 3.614965 1.654986 15 6 0 1.816407 3.610622 0.588306 16 6 0 2.138456 1.626699 0.502527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.069831 1.810295 0.000000 4 C 1.385552 2.136239 2.120090 0.000000 5 H 2.125516 2.457300 3.058092 1.075126 0.000000 6 H 3.374166 4.261438 3.717855 2.136382 2.457601 7 H 2.661004 3.717279 2.474030 2.119788 3.057956 8 C 2.011955 2.449292 2.327600 2.647197 3.191410 9 H 2.452941 2.610173 2.505924 3.457481 4.030942 10 H 2.310686 2.483987 2.998522 2.651795 2.818571 11 C 2.654432 3.460468 2.678373 2.842485 3.562623 12 H 3.208161 4.043840 2.857996 3.573206 4.437517 13 H 4.031645 4.997327 4.105213 3.456278 4.027469 14 H 3.354454 4.082082 3.885661 2.649738 2.814545 15 C 3.132315 4.027596 3.371866 2.647001 3.189668 16 C 2.400520 3.374056 2.661930 1.385523 2.125404 6 7 8 9 10 6 H 0.000000 7 H 1.810419 0.000000 8 C 4.027154 3.366629 0.000000 9 H 4.996582 4.098945 1.074508 0.000000 10 H 4.085442 3.883489 1.069192 1.810523 0.000000 11 C 3.458185 2.673402 1.385482 2.137336 2.118773 12 H 4.039320 2.851216 2.126347 2.460356 3.057746 13 H 2.606372 2.506184 3.373625 4.263000 3.712959 14 H 2.485677 2.998960 2.656089 3.712714 2.464603 15 C 2.448550 2.327297 2.398852 3.373417 2.656438 16 C 1.074685 1.069750 3.130584 4.029756 3.355681 11 12 13 14 15 11 C 0.000000 12 H 1.074976 0.000000 13 H 2.137490 2.460437 0.000000 14 H 2.118817 3.057825 1.810831 0.000000 15 C 1.385207 2.125896 1.074296 1.069518 0.000000 16 C 2.652066 3.204514 2.451405 2.311073 2.011723 16 16 C 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 0.982736 1.190862 0.268747 2 1 0 1.315802 2.117333 -0.162170 3 1 0 0.752646 1.231537 1.312750 4 6 0 1.391055 -0.014360 -0.279405 5 1 0 1.813619 -0.019875 -1.267992 6 1 0 1.271467 -2.143871 -0.156906 7 1 0 0.723802 -1.242324 1.314451 8 6 0 -0.956436 1.209075 -0.267204 9 1 0 -1.274720 2.143854 0.156412 10 1 0 -0.707109 1.240599 -1.306442 11 6 0 -1.396240 0.013403 0.277316 12 1 0 -1.833767 0.016734 1.259218 13 1 0 -1.316360 -2.118941 0.152452 14 1 0 -0.730071 -1.223897 -1.308463 15 6 0 -0.980695 -1.189653 -0.269288 16 6 0 0.957029 -1.209519 0.270950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6320907 4.1124075 2.5155920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2390849323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616075337 A.U. after 12 cycles Convg = 0.2356D-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 0.000327736 0.004171593 -0.000459165 2 1 -0.000095161 -0.000739605 -0.000346187 3 1 -0.000871693 -0.007421046 -0.002078348 4 6 0.001934914 -0.012382545 -0.003185536 5 1 -0.000047640 0.000308784 0.000185023 6 1 0.000295220 -0.000690103 -0.000362757 7 1 0.003077860 -0.006837821 -0.002318130 8 6 0.001530739 -0.004536736 0.000139681 9 1 -0.000348975 0.000659981 0.000308628 10 1 -0.003517021 0.007939117 0.002728611 11 6 -0.001937040 0.011647799 0.002779335 12 1 0.000026661 -0.000384481 -0.000222009 13 1 0.000208953 0.000900240 0.000218201 14 1 0.001031233 0.008719878 0.002287923 15 6 0.000022886 -0.005048167 0.000551009 16 6 -0.001638673 0.003693111 -0.000226278 ------------------------------------------------------------------- Cartesian Forces: Max 0.012382545 RMS 0.003784242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003714945 RMS 0.001520560 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.10017 0.01228 0.01685 0.01726 0.01777 Eigenvalues --- 0.02413 0.02453 0.02581 0.02979 0.03133 Eigenvalues --- 0.03154 0.04820 0.05301 0.05501 0.08597 Eigenvalues --- 0.08747 0.10697 0.12173 0.12292 0.12326 Eigenvalues --- 0.12336 0.13365 0.13622 0.13728 0.15663 Eigenvalues --- 0.17576 0.19874 0.22464 0.29773 0.35944 Eigenvalues --- 0.38202 0.38509 0.39159 0.39165 0.39755 Eigenvalues --- 0.40297 0.40382 0.40759 0.41816 0.48875 Eigenvalues --- 0.51042 0.561571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R3 R11 R18 1 0.54376 -0.53946 -0.16923 0.16908 -0.16684 R20 D11 D8 D16 D3 1 0.16260 -0.14618 -0.14554 -0.14499 -0.14393 RFO step: Lambda0=1.499933907D-07 Lambda=-5.09822872D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.02166607 RMS(Int)= 0.00045812 Iteration 2 RMS(Cart)= 0.00046354 RMS(Int)= 0.00022645 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 0.00015 0.00000 0.00150 0.00150 2.03238 R2 2.02169 0.00021 0.00000 0.00453 0.00452 2.02620 R3 2.61831 0.00014 0.00000 0.00431 0.00430 2.62262 R4 3.80204 -0.00123 0.00000 -0.00488 -0.00491 3.79713 R5 4.36656 0.00346 0.00000 0.06940 0.06936 4.43592 R6 4.39853 0.00294 0.00000 0.05497 0.05500 4.45353 R7 5.06139 0.00280 0.00000 0.09305 0.09306 5.15445 R8 2.03169 0.00013 0.00000 0.00050 0.00050 2.03219 R9 5.01117 0.00368 0.00000 0.11437 0.11442 5.12558 R10 5.00728 0.00371 0.00000 0.11584 0.11588 5.12316 R11 2.61826 0.00006 0.00000 0.00458 0.00457 2.62283 R12 2.03086 0.00016 0.00000 0.00148 0.00148 2.03234 R13 5.05200 0.00306 0.00000 0.09719 0.09719 5.14919 R14 4.39795 0.00285 0.00000 0.05518 0.05521 4.45316 R15 2.02153 0.00026 0.00000 0.00456 0.00455 2.02608 R16 2.03053 0.00023 0.00000 0.00168 0.00168 2.03221 R17 2.02048 0.00019 0.00000 0.00490 0.00491 2.02539 R18 2.61818 0.00038 0.00000 0.00443 0.00441 2.62259 R19 2.03141 0.00015 0.00000 0.00062 0.00062 2.03203 R20 2.61766 0.00049 0.00000 0.00494 0.00493 2.62259 R21 2.03012 0.00037 0.00000 0.00191 0.00191 2.03204 R22 2.02110 -0.00004 0.00000 0.00458 0.00460 2.02569 R23 4.36729 0.00340 0.00000 0.06921 0.06916 4.43645 R24 3.80160 -0.00108 0.00000 -0.00594 -0.00595 3.79565 A1 2.00994 -0.00053 0.00000 -0.01298 -0.01343 1.99651 A2 2.09430 -0.00021 0.00000 -0.00896 -0.00935 2.08495 A3 2.07433 -0.00033 0.00000 -0.00098 -0.00135 2.07297 A4 2.07609 0.00000 0.00000 -0.00578 -0.00603 2.07006 A5 2.09540 -0.00041 0.00000 0.00147 0.00125 2.09665 A6 2.07595 0.00000 0.00000 -0.00591 -0.00616 2.06979 A7 2.01155 -0.00045 0.00000 -0.01361 -0.01408 1.99747 A8 2.09648 -0.00019 0.00000 -0.00989 -0.01031 2.08617 A9 2.07313 -0.00042 0.00000 -0.00043 -0.00088 2.07225 A10 2.07775 0.00000 0.00000 -0.00637 -0.00663 2.07112 A11 2.09348 -0.00047 0.00000 0.00190 0.00159 2.09506 A12 2.07742 0.00004 0.00000 -0.00630 -0.00656 2.07086 A13 2.09744 -0.00030 0.00000 -0.01061 -0.01107 2.08637 A14 2.07317 -0.00039 0.00000 -0.00049 -0.00099 2.07218 A15 2.01192 -0.00044 0.00000 -0.01376 -0.01429 1.99763 A16 2.09459 -0.00019 0.00000 -0.00931 -0.00971 2.08488 A17 2.07398 -0.00036 0.00000 -0.00081 -0.00119 2.07279 A18 2.01029 -0.00049 0.00000 -0.01322 -0.01368 1.99661 D1 -0.28123 -0.00139 0.00000 -0.02639 -0.02626 -0.30750 D2 -3.13590 0.00019 0.00000 0.01464 0.01471 -3.12119 D3 -2.92466 0.00113 0.00000 0.02807 0.02797 -2.89669 D4 0.50385 0.00271 0.00000 0.06910 0.06895 0.57280 D5 3.13790 -0.00018 0.00000 -0.01514 -0.01521 3.12268 D6 -0.50110 -0.00264 0.00000 -0.07064 -0.07049 -0.57159 D7 0.28320 0.00141 0.00000 0.02587 0.02574 0.30894 D8 2.92739 -0.00106 0.00000 -0.02963 -0.02954 2.89785 D9 -0.27877 -0.00144 0.00000 -0.02784 -0.02771 -0.30648 D10 -3.13843 0.00027 0.00000 0.01611 0.01619 -3.12224 D11 -2.92843 0.00108 0.00000 0.02970 0.02961 -2.89883 D12 0.49509 0.00280 0.00000 0.07365 0.07351 0.56860 D13 3.13735 -0.00018 0.00000 -0.01486 -0.01496 3.12239 D14 -0.49297 -0.00286 0.00000 -0.07497 -0.07484 -0.56782 D15 0.27763 0.00154 0.00000 0.02908 0.02895 0.30658 D16 2.93049 -0.00114 0.00000 -0.03103 -0.03093 2.89956 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.075899 0.001800 NO RMS Displacement 0.021774 0.001200 NO Predicted change in Energy=-2.480215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230749 1.238834 0.602947 2 1 0 -1.085404 0.871374 1.142589 3 1 0 -0.322189 1.180915 -0.463796 4 6 0 1.031061 1.137041 1.171753 5 1 0 1.106152 0.965513 2.230716 6 1 0 3.110985 1.559795 0.956741 7 1 0 2.153202 1.588847 -0.573139 8 6 0 -0.550893 3.220396 0.694767 9 1 0 -1.521917 3.291506 0.238107 10 1 0 -0.561257 3.250830 1.766074 11 6 0 0.558382 3.715979 0.023989 12 1 0 0.483623 3.896677 -1.033386 13 1 0 2.675702 3.979811 0.058640 14 1 0 1.908667 3.655129 1.660514 15 6 0 1.819541 3.609072 0.593268 16 6 0 2.140603 1.628606 0.498205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075489 0.000000 3 H 1.072220 1.805211 0.000000 4 C 1.387829 2.133274 2.123260 0.000000 5 H 2.124062 2.448633 3.057278 1.075389 0.000000 6 H 3.375703 4.256542 3.734723 2.133315 2.448579 7 H 2.681214 3.734577 2.511160 2.123200 3.057199 8 C 2.009356 2.450337 2.356705 2.659034 3.192089 9 H 2.452282 2.620243 2.527175 3.468590 4.035775 10 H 2.347388 2.515010 3.051889 2.712343 2.866848 11 C 2.663488 3.470602 2.727616 2.862116 3.568579 12 H 3.201881 4.043411 2.889486 3.574622 4.430985 13 H 4.031958 4.998324 4.134502 3.467738 4.033285 14 H 3.396179 4.120923 3.951095 2.711061 2.864122 15 C 3.133977 4.029324 3.405927 2.658436 3.190386 16 C 2.405453 3.375760 2.681645 1.387943 2.124000 6 7 8 9 10 6 H 0.000000 7 H 1.805194 0.000000 8 C 4.029340 3.403185 0.000000 9 H 4.997904 4.130820 1.075399 0.000000 10 H 4.123104 3.949987 1.071790 1.805328 0.000000 11 C 3.469141 2.724831 1.387817 2.133933 2.122455 12 H 4.040379 2.885378 2.124639 2.450534 3.057102 13 H 2.617735 2.527620 3.375245 4.257461 3.731574 14 H 2.516206 3.052626 2.677890 3.731538 2.505020 15 C 2.449383 2.356512 2.404232 3.375253 2.678061 16 C 1.075468 1.072156 3.133143 4.030750 3.396933 11 12 13 14 15 11 C 0.000000 12 H 1.075306 0.000000 13 H 2.133976 2.450437 0.000000 14 H 2.122542 3.057155 1.805481 0.000000 15 C 1.387815 2.124477 1.075307 1.071950 0.000000 16 C 2.661847 3.199297 2.451063 2.347670 2.008572 16 16 C 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 0.975889 1.198626 0.262563 2 1 0 1.307311 2.122301 -0.177506 3 1 0 0.785896 1.253301 1.316399 4 6 0 1.402346 -0.006499 -0.277692 5 1 0 1.808869 -0.009253 -1.273279 6 1 0 1.287371 -2.134193 -0.174093 7 1 0 0.772421 -1.257822 1.317727 8 6 0 -0.963872 1.206439 -0.261630 9 1 0 -1.289195 2.134186 0.174184 10 1 0 -0.763002 1.256726 -1.313227 11 6 0 -1.405570 0.005888 0.276530 12 1 0 -1.820524 0.006939 1.268546 13 1 0 -1.307443 -2.123236 0.171391 14 1 0 -0.773050 -1.248273 -1.314753 15 6 0 -0.974194 -1.197770 -0.263056 16 6 0 0.963959 -1.206797 0.264054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155819 4.0829658 2.4983041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6272956984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618546773 A.U. after 12 cycles Convg = 0.2436D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211896 0.001274027 -0.000534740 2 1 -0.000058855 -0.000135997 -0.000101971 3 1 -0.000460847 -0.003566447 -0.000880526 4 6 0.000751480 -0.005335133 -0.001748116 5 1 -0.000007926 0.000005561 0.000114121 6 1 0.000110855 -0.000132806 -0.000108084 7 1 0.001526424 -0.003279879 -0.001019822 8 6 0.000521507 -0.001474274 0.000349607 9 1 -0.000117161 0.000112574 0.000088004 10 1 -0.001784023 0.003861243 0.001236098 11 6 -0.000865155 0.004800338 0.001544230 12 1 -0.000014495 -0.000041224 -0.000121492 13 1 0.000117191 0.000225782 0.000058713 14 1 0.000566005 0.004256446 0.001017569 15 6 0.000101260 -0.001828080 0.000512933 16 6 -0.000598158 0.001257868 -0.000406525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335133 RMS 0.001681002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001919013 RMS 0.000740851 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.09987 0.01227 0.01682 0.01713 0.01747 Eigenvalues --- 0.02409 0.02452 0.02646 0.02969 0.03117 Eigenvalues --- 0.03132 0.04776 0.05265 0.05462 0.08517 Eigenvalues --- 0.08736 0.10458 0.12124 0.12271 0.12306 Eigenvalues --- 0.12316 0.13319 0.13434 0.13663 0.15556 Eigenvalues --- 0.17352 0.19845 0.22468 0.29712 0.35698 Eigenvalues --- 0.38017 0.38364 0.39155 0.39163 0.39695 Eigenvalues --- 0.40295 0.40382 0.40758 0.41815 0.48858 Eigenvalues --- 0.51013 0.560721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R3 R11 R18 1 0.54083 -0.53664 -0.17014 0.16998 -0.16781 R20 D11 D16 D8 D3 1 0.16353 -0.14780 -0.14686 -0.14633 -0.14450 RFO step: Lambda0=5.678173251D-09 Lambda=-1.39893152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02139046 RMS(Int)= 0.00034237 Iteration 2 RMS(Cart)= 0.00038638 RMS(Int)= 0.00010266 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03238 0.00004 0.00000 0.00122 0.00122 2.03359 R2 2.02620 -0.00011 0.00000 0.00290 0.00289 2.02910 R3 2.62262 0.00006 0.00000 0.00396 0.00399 2.62661 R4 3.79713 -0.00081 0.00000 0.00145 0.00151 3.79865 R5 4.43592 0.00192 0.00000 0.06923 0.06923 4.50515 R6 4.45353 0.00167 0.00000 0.05511 0.05516 4.50868 R7 5.15445 0.00132 0.00000 0.08054 0.08047 5.23492 R8 2.03219 0.00011 0.00000 0.00080 0.00080 2.03299 R9 5.12558 0.00181 0.00000 0.10319 0.10315 5.22874 R10 5.12316 0.00184 0.00000 0.10635 0.10631 5.22947 R11 2.62283 0.00011 0.00000 0.00403 0.00406 2.62690 R12 2.03234 0.00006 0.00000 0.00127 0.00127 2.03361 R13 5.14919 0.00146 0.00000 0.08600 0.08592 5.23511 R14 4.45316 0.00160 0.00000 0.05275 0.05279 4.50596 R15 2.02608 -0.00006 0.00000 0.00314 0.00314 2.02922 R16 2.03221 0.00008 0.00000 0.00138 0.00138 2.03359 R17 2.02539 -0.00008 0.00000 0.00332 0.00333 2.02872 R18 2.62259 0.00022 0.00000 0.00400 0.00402 2.62662 R19 2.03203 0.00011 0.00000 0.00094 0.00094 2.03297 R20 2.62259 0.00035 0.00000 0.00429 0.00432 2.62691 R21 2.03204 0.00014 0.00000 0.00158 0.00158 2.03362 R22 2.02569 -0.00018 0.00000 0.00322 0.00324 2.02893 R23 4.43645 0.00185 0.00000 0.06614 0.06613 4.50258 R24 3.79565 -0.00084 0.00000 0.00093 0.00100 3.79665 A1 1.99651 -0.00028 0.00000 -0.01159 -0.01180 1.98471 A2 2.08495 -0.00009 0.00000 -0.00806 -0.00824 2.07671 A3 2.07297 -0.00002 0.00000 0.00258 0.00245 2.07542 A4 2.07006 -0.00019 0.00000 -0.00684 -0.00698 2.06308 A5 2.09665 0.00019 0.00000 0.00562 0.00557 2.10222 A6 2.06979 -0.00018 0.00000 -0.00662 -0.00676 2.06303 A7 1.99747 -0.00024 0.00000 -0.01225 -0.01248 1.98499 A8 2.08617 -0.00007 0.00000 -0.00897 -0.00916 2.07701 A9 2.07225 -0.00007 0.00000 0.00312 0.00294 2.07519 A10 2.07112 -0.00023 0.00000 -0.00756 -0.00769 2.06343 A11 2.09506 0.00024 0.00000 0.00659 0.00648 2.10155 A12 2.07086 -0.00020 0.00000 -0.00732 -0.00746 2.06340 A13 2.08637 -0.00011 0.00000 -0.00921 -0.00943 2.07694 A14 2.07218 -0.00008 0.00000 0.00282 0.00262 2.07480 A15 1.99763 -0.00025 0.00000 -0.01244 -0.01269 1.98494 A16 2.08488 -0.00007 0.00000 -0.00807 -0.00826 2.07662 A17 2.07279 -0.00006 0.00000 0.00222 0.00208 2.07488 A18 1.99661 -0.00025 0.00000 -0.01161 -0.01184 1.98477 D1 -0.30750 -0.00041 0.00000 -0.01178 -0.01173 -0.31923 D2 -3.12119 0.00025 0.00000 0.01621 0.01626 -3.10493 D3 -2.89669 0.00043 0.00000 0.02531 0.02529 -2.87140 D4 0.57280 0.00109 0.00000 0.05330 0.05328 0.62608 D5 3.12268 -0.00022 0.00000 -0.01691 -0.01696 3.10572 D6 -0.57159 -0.00106 0.00000 -0.05476 -0.05474 -0.62633 D7 0.30894 0.00043 0.00000 0.01112 0.01107 0.32001 D8 2.89785 -0.00041 0.00000 -0.02674 -0.02671 2.87115 D9 -0.30648 -0.00043 0.00000 -0.01250 -0.01246 -0.31894 D10 -3.12224 0.00027 0.00000 0.01729 0.01736 -3.10488 D11 -2.89883 0.00042 0.00000 0.02702 0.02700 -2.87183 D12 0.56860 0.00112 0.00000 0.05682 0.05681 0.62541 D13 3.12239 -0.00022 0.00000 -0.01687 -0.01694 3.10545 D14 -0.56782 -0.00116 0.00000 -0.05797 -0.05796 -0.62578 D15 0.30658 0.00049 0.00000 0.01297 0.01292 0.31950 D16 2.89956 -0.00046 0.00000 -0.02813 -0.02811 2.87145 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.071049 0.001800 NO RMS Displacement 0.021527 0.001200 NO Predicted change in Energy=-7.477197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234551 1.238498 0.595420 2 1 0 -1.083392 0.870300 1.144928 3 1 0 -0.339918 1.153863 -0.469793 4 6 0 1.031985 1.124779 1.156569 5 1 0 1.105240 0.956862 2.216670 6 1 0 3.109295 1.558157 0.964080 7 1 0 2.181290 1.567546 -0.578499 8 6 0 -0.554585 3.220055 0.703771 9 1 0 -1.520157 3.291062 0.234004 10 1 0 -0.589909 3.279488 1.775096 11 6 0 0.556940 3.724949 0.039281 12 1 0 0.482620 3.894531 -1.020470 13 1 0 2.672727 3.978544 0.050064 14 1 0 1.929535 3.692727 1.664598 15 6 0 1.823992 3.609746 0.599360 16 6 0 2.144397 1.629217 0.492909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076132 0.000000 3 H 1.073752 1.800135 0.000000 4 C 1.389940 2.130661 2.127914 0.000000 5 H 2.121982 2.438489 3.056856 1.075814 0.000000 6 H 3.379260 4.252585 3.757195 2.130748 2.438601 7 H 2.706039 3.756927 2.557233 2.127770 3.056761 8 C 2.010157 2.448592 2.385892 2.666910 3.188404 9 H 2.448760 2.623097 2.540849 3.472368 4.033876 10 H 2.384021 2.538666 3.101662 2.766927 2.909142 11 C 2.667994 3.473063 2.770198 2.869649 3.564261 12 H 3.190603 4.035755 2.913945 3.565505 4.415498 13 H 4.032063 4.996832 4.162343 3.472803 4.035066 14 H 3.442332 4.160995 4.018939 2.767317 2.910189 15 C 3.140132 4.031760 3.443393 2.666986 3.189057 16 C 2.412999 3.379305 2.706395 1.390094 2.122088 6 7 8 9 10 6 H 0.000000 7 H 1.800231 0.000000 8 C 4.031586 3.443837 0.000000 9 H 4.996779 4.163097 1.076128 0.000000 10 H 4.159909 4.018669 1.073554 1.800128 0.000000 11 C 3.473437 2.770299 1.389947 2.130846 2.127617 12 H 4.036894 2.914735 2.122196 2.439055 3.056761 13 H 2.623794 2.539589 3.379079 4.252850 3.756223 14 H 2.537509 3.100203 2.705080 3.756102 2.555499 15 C 2.448274 2.384449 2.412548 3.379108 2.705243 16 C 1.076142 1.073816 3.140021 4.032086 3.441486 11 12 13 14 15 11 C 0.000000 12 H 1.075804 0.000000 13 H 2.130958 2.439194 0.000000 14 H 2.127606 3.056775 1.800207 0.000000 15 C 1.390101 2.122318 1.076146 1.073664 0.000000 16 C 2.667938 3.191155 2.448384 2.382665 2.009101 16 16 C 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 -0.972271 -1.205829 0.258100 2 1 0 -1.298280 -2.125605 -0.195540 3 1 0 -0.819033 -1.277824 1.318420 4 6 0 -1.407323 0.000679 -0.277625 5 1 0 -1.797810 0.000541 -1.280069 6 1 0 -1.295794 2.126979 -0.197010 7 1 0 -0.817498 1.279408 1.317483 8 6 0 0.970515 -1.206760 -0.257952 9 1 0 1.295614 -2.127302 0.194778 10 1 0 0.815139 -1.277808 -1.317825 11 6 0 1.408126 -0.001036 0.277472 12 1 0 1.800325 -0.001695 1.279237 13 1 0 1.298336 2.125547 0.196408 14 1 0 0.816906 1.277689 -1.316902 15 6 0 0.971773 1.205788 -0.256901 16 6 0 -0.970470 1.207169 0.257076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885528 4.0649968 2.4831007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0646448989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619291343 A.U. after 12 cycles Convg = 0.8569D-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 0.000474334 -0.000608110 0.000799016 2 1 0.000101290 -0.000016317 0.000090554 3 1 0.000133979 -0.000135176 -0.000396517 4 6 0.000085232 -0.001129510 -0.000523051 5 1 0.000003942 -0.000070440 -0.000022840 6 1 -0.000087835 -0.000029034 0.000088525 7 1 -0.000064416 -0.000256213 -0.000351323 8 6 0.000118937 0.000650264 -0.000952003 9 1 0.000083650 0.000064797 -0.000090327 10 1 0.000047414 0.000293234 0.000512279 11 6 -0.000213005 0.000954584 0.000523377 12 1 -0.000011407 0.000057051 0.000033241 13 1 -0.000114715 0.000020146 -0.000074492 14 1 -0.000094614 0.000354113 0.000448627 15 6 -0.000288884 0.000379013 -0.000674371 16 6 -0.000173902 -0.000528401 0.000589305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129510 RMS 0.000404630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001589683 RMS 0.000417626 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.09964 0.01227 0.01419 0.01679 0.01733 Eigenvalues --- 0.02405 0.02462 0.02737 0.02959 0.03106 Eigenvalues --- 0.03118 0.04792 0.05241 0.05435 0.08469 Eigenvalues --- 0.08738 0.10278 0.12123 0.12255 0.12291 Eigenvalues --- 0.12298 0.13232 0.13353 0.13661 0.15476 Eigenvalues --- 0.17133 0.19803 0.22473 0.29657 0.35471 Eigenvalues --- 0.37823 0.38245 0.39152 0.39162 0.39635 Eigenvalues --- 0.40294 0.40382 0.40757 0.41815 0.48838 Eigenvalues --- 0.50982 0.559841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R3 R11 R18 1 0.53761 -0.53311 -0.17126 0.17102 -0.16900 R20 D16 D11 D8 D14 1 0.16462 -0.14976 -0.14907 -0.14807 -0.14710 RFO step: Lambda0=7.148670331D-07 Lambda=-1.20306347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01098029 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 -0.00003 0.00000 -0.00015 -0.00015 2.03344 R2 2.02910 0.00054 0.00000 0.00271 0.00271 2.03181 R3 2.62661 -0.00066 0.00000 -0.00074 -0.00073 2.62587 R4 3.79865 0.00159 0.00000 0.02636 0.02637 3.82502 R5 4.50515 -0.00039 0.00000 0.01124 0.01125 4.51639 R6 4.50868 -0.00042 0.00000 0.00833 0.00833 4.51702 R7 5.23492 0.00030 0.00000 0.02177 0.02176 5.25668 R8 2.03299 -0.00001 0.00000 0.00007 0.00007 2.03306 R9 5.22874 0.00040 0.00000 0.02650 0.02649 5.25523 R10 5.22947 0.00032 0.00000 0.02649 0.02648 5.25595 R11 2.62690 -0.00049 0.00000 -0.00145 -0.00145 2.62545 R12 2.03361 -0.00004 0.00000 -0.00012 -0.00012 2.03349 R13 5.23511 0.00023 0.00000 0.02227 0.02227 5.25737 R14 4.50596 -0.00031 0.00000 0.00982 0.00982 4.51578 R15 2.02922 0.00047 0.00000 0.00258 0.00258 2.03180 R16 2.03359 -0.00003 0.00000 -0.00014 -0.00014 2.03345 R17 2.02872 0.00062 0.00000 0.00326 0.00326 2.03199 R18 2.62662 -0.00060 0.00000 -0.00076 -0.00076 2.62586 R19 2.03297 -0.00002 0.00000 0.00010 0.00010 2.03307 R20 2.62691 -0.00044 0.00000 -0.00139 -0.00139 2.62552 R21 2.03362 -0.00005 0.00000 -0.00012 -0.00012 2.03350 R22 2.02893 0.00052 0.00000 0.00309 0.00309 2.03203 R23 4.50258 -0.00027 0.00000 0.01271 0.01272 4.51530 R24 3.79665 0.00136 0.00000 0.03047 0.03047 3.82712 A1 1.98471 0.00029 0.00000 0.00196 0.00196 1.98667 A2 2.07671 -0.00002 0.00000 -0.00006 -0.00006 2.07665 A3 2.07542 -0.00045 0.00000 -0.00263 -0.00263 2.07279 A4 2.06308 0.00027 0.00000 -0.00045 -0.00046 2.06263 A5 2.10222 -0.00063 0.00000 -0.00042 -0.00041 2.10180 A6 2.06303 0.00030 0.00000 -0.00015 -0.00015 2.06288 A7 1.98499 0.00029 0.00000 0.00140 0.00140 1.98639 A8 2.07701 -0.00003 0.00000 -0.00058 -0.00059 2.07642 A9 2.07519 -0.00045 0.00000 -0.00225 -0.00225 2.07294 A10 2.06343 0.00022 0.00000 -0.00094 -0.00095 2.06248 A11 2.10155 -0.00053 0.00000 0.00037 0.00037 2.10192 A12 2.06340 0.00025 0.00000 -0.00059 -0.00059 2.06281 A13 2.07694 -0.00005 0.00000 -0.00022 -0.00022 2.07672 A14 2.07480 -0.00041 0.00000 -0.00176 -0.00176 2.07305 A15 1.98494 0.00025 0.00000 0.00173 0.00172 1.98667 A16 2.07662 -0.00004 0.00000 0.00035 0.00034 2.07696 A17 2.07488 -0.00039 0.00000 -0.00150 -0.00150 2.07338 A18 1.98477 0.00024 0.00000 0.00195 0.00195 1.98672 D1 -0.31923 -0.00013 0.00000 0.00115 0.00115 -0.31807 D2 -3.10493 0.00001 0.00000 0.00436 0.00436 -3.10057 D3 -2.87140 0.00011 0.00000 0.00184 0.00184 -2.86956 D4 0.62608 0.00026 0.00000 0.00504 0.00505 0.63113 D5 3.10572 -0.00004 0.00000 -0.00622 -0.00622 3.09950 D6 -0.62633 -0.00031 0.00000 -0.00413 -0.00414 -0.63047 D7 0.32001 0.00011 0.00000 -0.00295 -0.00295 0.31706 D8 2.87115 -0.00016 0.00000 -0.00087 -0.00087 2.87027 D9 -0.31894 -0.00014 0.00000 0.00044 0.00044 -0.31850 D10 -3.10488 -0.00001 0.00000 0.00419 0.00419 -3.10070 D11 -2.87183 0.00012 0.00000 0.00259 0.00259 -2.86924 D12 0.62541 0.00026 0.00000 0.00634 0.00634 0.63176 D13 3.10545 -0.00001 0.00000 -0.00531 -0.00531 3.10014 D14 -0.62578 -0.00032 0.00000 -0.00520 -0.00520 -0.63098 D15 0.31950 0.00013 0.00000 -0.00149 -0.00149 0.31801 D16 2.87145 -0.00018 0.00000 -0.00138 -0.00138 2.87007 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.037805 0.001800 NO RMS Displacement 0.010994 0.001200 NO Predicted change in Energy=-6.006664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232595 1.231372 0.600801 2 1 0 -1.081387 0.862680 1.149897 3 1 0 -0.337440 1.151292 -0.466261 4 6 0 1.034230 1.111432 1.159035 5 1 0 1.108325 0.936857 2.218037 6 1 0 3.110166 1.550074 0.969511 7 1 0 2.180636 1.564395 -0.574721 8 6 0 -0.555586 3.227157 0.698532 9 1 0 -1.520842 3.299037 0.228415 10 1 0 -0.590104 3.283936 1.771757 11 6 0 0.554821 3.737480 0.037166 12 1 0 0.479352 3.912482 -1.021676 13 1 0 2.670277 3.986835 0.044109 14 1 0 1.928275 3.696863 1.661049 15 6 0 1.822104 3.617712 0.593933 16 6 0 2.145277 1.620720 0.498404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076052 0.000000 3 H 1.075187 1.802420 0.000000 4 C 1.389552 2.130210 2.127123 0.000000 5 H 2.121381 2.437471 3.056415 1.075849 0.000000 6 H 3.378101 4.251372 3.755856 2.130220 2.437667 7 H 2.704892 3.755996 2.554041 2.127283 3.056657 8 C 2.024112 2.463929 2.390302 2.686237 3.212937 9 H 2.464445 2.641607 2.548691 3.489995 4.055984 10 H 2.389973 2.547656 3.101731 2.780947 2.931315 11 C 2.686687 3.489961 2.781715 2.895609 3.592500 12 H 3.213666 4.056221 2.932543 3.592947 4.443612 13 H 4.040934 5.005807 4.164991 3.491083 4.058082 14 H 3.445595 4.165565 4.017318 2.781329 2.932607 15 C 3.149040 4.040985 3.445413 2.687290 3.214682 16 C 2.411711 3.377932 2.704593 1.389328 2.121338 6 7 8 9 10 6 H 0.000000 7 H 1.802466 0.000000 8 C 4.040269 3.445701 0.000000 9 H 5.005430 4.165927 1.076056 0.000000 10 H 4.164358 4.017435 1.075280 1.802334 0.000000 11 C 3.490530 2.782082 1.389546 2.130067 2.127290 12 H 4.057953 2.933879 2.121293 2.437174 3.056481 13 H 2.643422 2.547728 3.378102 4.251178 3.756184 14 H 2.546329 3.099963 2.704927 3.755944 2.554407 15 C 2.464810 2.389646 2.411822 3.377935 2.705074 16 C 1.076078 1.075184 3.148865 4.041048 3.445290 11 12 13 14 15 11 C 0.000000 12 H 1.075856 0.000000 13 H 2.130113 2.437536 0.000000 14 H 2.127210 3.056613 1.802539 0.000000 15 C 1.389367 2.121336 1.076084 1.075302 0.000000 16 C 2.687558 3.215295 2.465870 2.389394 2.025227 16 16 C 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 0.980035 -1.205057 -0.256729 2 1 0 1.307713 -2.124799 0.195588 3 1 0 0.819582 -1.275719 -1.317525 4 6 0 1.421580 0.000925 0.273836 5 1 0 1.820803 0.000632 1.272872 6 1 0 1.304746 2.126571 0.197563 7 1 0 0.817634 1.278321 -1.316397 8 6 0 -0.977909 -1.206562 0.256575 9 1 0 -1.304773 -2.126685 -0.195563 10 1 0 -0.816892 -1.277331 1.317374 11 6 0 -1.421816 -0.001267 -0.273567 12 1 0 -1.821647 -0.002267 -1.272367 13 1 0 -1.309011 2.124491 -0.197338 14 1 0 -0.819082 1.277075 1.316268 15 6 0 -0.980665 1.205259 0.255605 16 6 0 0.978929 1.206653 -0.255800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972950 4.0053215 2.4601540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4884517449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619257012 A.U. after 13 cycles Convg = 0.7110D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305666 -0.000085213 -0.001827515 2 1 -0.000068094 0.000267846 -0.000049782 3 1 -0.000039512 -0.000163567 0.000713246 4 6 -0.000266075 0.002513858 0.000107166 5 1 0.000020439 -0.000018831 0.000034802 6 1 -0.000057068 0.000286938 -0.000051577 7 1 0.000123462 -0.000196383 0.000724557 8 6 -0.000214001 0.000072549 0.001942666 9 1 0.000019352 -0.000313781 0.000039363 10 1 -0.000124961 0.000143921 -0.000772598 11 6 0.000570578 -0.002554742 -0.000168022 12 1 0.000011819 0.000035402 -0.000035026 13 1 0.000071134 -0.000365175 0.000045432 14 1 0.000007473 0.000211135 -0.000813794 15 6 0.000103934 0.000474767 0.001992414 16 6 0.000147187 -0.000308724 -0.001881332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554742 RMS 0.000807241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002851447 RMS 0.000882440 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.09985 -0.02259 0.01227 0.01680 0.01733 Eigenvalues --- 0.02405 0.02466 0.02740 0.02960 0.03105 Eigenvalues --- 0.03121 0.04908 0.05261 0.05433 0.08561 Eigenvalues --- 0.08741 0.10254 0.12252 0.12290 0.12298 Eigenvalues --- 0.12450 0.13240 0.13477 0.15468 0.17132 Eigenvalues --- 0.18105 0.19829 0.24762 0.29672 0.35635 Eigenvalues --- 0.37954 0.38566 0.39157 0.39191 0.40293 Eigenvalues --- 0.40379 0.40682 0.40757 0.41817 0.48838 Eigenvalues --- 0.50977 0.559711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R3 R11 R18 1 0.53673 -0.53546 0.17156 -0.17022 0.16928 R20 D11 D16 D8 D3 1 -0.16388 0.14963 0.14845 0.14673 0.14497 RFO step: Lambda0=3.001952589D-07 Lambda=-2.26627455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03795294 RMS(Int)= 0.00068442 Iteration 2 RMS(Cart)= 0.00103938 RMS(Int)= 0.00005381 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00006 0.00000 0.00078 0.00078 2.03422 R2 2.03181 -0.00131 0.00000 -0.00463 -0.00466 2.02715 R3 2.62587 0.00038 0.00000 0.00356 0.00356 2.62943 R4 3.82502 -0.00285 0.00000 0.02967 0.02964 3.85466 R5 4.51639 0.00148 0.00000 0.10156 0.10160 4.61799 R6 4.51702 0.00147 0.00000 0.08452 0.08459 4.60160 R7 5.25668 -0.00061 0.00000 0.08446 0.08442 5.34110 R8 2.03306 0.00004 0.00000 0.00130 0.00130 2.03436 R9 5.25523 -0.00055 0.00000 0.11135 0.11136 5.36659 R10 5.25595 -0.00063 0.00000 0.10467 0.10458 5.36053 R11 2.62545 0.00024 0.00000 0.00547 0.00555 2.63100 R12 2.03349 -0.00009 0.00000 0.00050 0.00050 2.03399 R13 5.25737 -0.00063 0.00000 0.08112 0.08097 5.33834 R14 4.51578 0.00157 0.00000 0.10145 0.10151 4.61728 R15 2.03180 -0.00138 0.00000 -0.00567 -0.00565 2.02615 R16 2.03345 -0.00006 0.00000 0.00096 0.00096 2.03441 R17 2.03199 -0.00141 0.00000 -0.00508 -0.00510 2.02688 R18 2.62586 0.00039 0.00000 0.00335 0.00334 2.62921 R19 2.03307 0.00004 0.00000 0.00138 0.00138 2.03445 R20 2.62552 0.00020 0.00000 0.00509 0.00516 2.63068 R21 2.03350 -0.00009 0.00000 0.00076 0.00076 2.03426 R22 2.03203 -0.00147 0.00000 -0.00660 -0.00653 2.02550 R23 4.51530 0.00159 0.00000 0.11684 0.11677 4.63207 R24 3.82712 -0.00272 0.00000 0.02491 0.02509 3.85222 A1 1.98667 -0.00037 0.00000 -0.00947 -0.00950 1.97717 A2 2.07665 0.00001 0.00000 -0.00566 -0.00568 2.07097 A3 2.07279 0.00081 0.00000 0.02047 0.02050 2.09329 A4 2.06263 -0.00061 0.00000 -0.01183 -0.01187 2.05075 A5 2.10180 0.00138 0.00000 0.02415 0.02422 2.12603 A6 2.06288 -0.00064 0.00000 -0.01207 -0.01209 2.05079 A7 1.98639 -0.00034 0.00000 -0.01031 -0.01032 1.97607 A8 2.07642 0.00005 0.00000 -0.00617 -0.00617 2.07025 A9 2.07294 0.00078 0.00000 0.02080 0.02081 2.09375 A10 2.06248 -0.00057 0.00000 -0.01199 -0.01201 2.05047 A11 2.10192 0.00129 0.00000 0.02351 0.02354 2.12546 A12 2.06281 -0.00060 0.00000 -0.01221 -0.01220 2.05061 A13 2.07672 0.00006 0.00000 -0.00600 -0.00602 2.07070 A14 2.07305 0.00083 0.00000 0.02231 0.02228 2.09533 A15 1.98667 -0.00037 0.00000 -0.01205 -0.01208 1.97459 A16 2.07696 0.00001 0.00000 -0.00544 -0.00549 2.07147 A17 2.07338 0.00079 0.00000 0.02060 0.02063 2.09401 A18 1.98672 -0.00034 0.00000 -0.00994 -0.00999 1.97673 D1 -0.31807 0.00041 0.00000 0.01867 0.01866 -0.29941 D2 -3.10057 0.00017 0.00000 0.02058 0.02060 -3.07997 D3 -2.86956 -0.00030 0.00000 0.01206 0.01203 -2.85753 D4 0.63113 -0.00054 0.00000 0.01398 0.01397 0.64510 D5 3.09950 -0.00017 0.00000 -0.02349 -0.02352 3.07599 D6 -0.63047 0.00055 0.00000 -0.01723 -0.01731 -0.64778 D7 0.31706 -0.00042 0.00000 -0.02162 -0.02162 0.29544 D8 2.87027 0.00030 0.00000 -0.01537 -0.01542 2.85485 D9 -0.31850 0.00043 0.00000 0.01788 0.01786 -0.30064 D10 -3.10070 0.00020 0.00000 0.02269 0.02272 -3.07798 D11 -2.86924 -0.00035 0.00000 0.01343 0.01338 -2.85586 D12 0.63176 -0.00059 0.00000 0.01824 0.01823 0.64998 D13 3.10014 -0.00025 0.00000 -0.02494 -0.02497 3.07517 D14 -0.63098 0.00056 0.00000 -0.02113 -0.02128 -0.65226 D15 0.31801 -0.00048 0.00000 -0.02017 -0.02016 0.29786 D16 2.87007 0.00032 0.00000 -0.01637 -0.01646 2.85361 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.108202 0.001800 NO RMS Displacement 0.038432 0.001200 NO Predicted change in Energy=-1.445554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243027 1.223354 0.584271 2 1 0 -1.080939 0.873019 1.162147 3 1 0 -0.383638 1.117151 -0.473879 4 6 0 1.033166 1.119959 1.129006 5 1 0 1.108975 0.963418 2.191398 6 1 0 3.109284 1.565460 0.965199 7 1 0 2.225941 1.544033 -0.596454 8 6 0 -0.566991 3.232839 0.717665 9 1 0 -1.517655 3.285293 0.215194 10 1 0 -0.647362 3.313463 1.784186 11 6 0 0.559087 3.726339 0.066386 12 1 0 0.492366 3.874853 -0.997818 13 1 0 2.674498 3.967401 0.047974 14 1 0 1.965988 3.741719 1.679369 15 6 0 1.831207 3.624495 0.622511 16 6 0 2.154607 1.617529 0.470834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076462 0.000000 3 H 1.072722 1.795107 0.000000 4 C 1.391436 2.128736 2.139295 0.000000 5 H 2.116207 2.421416 3.058632 1.076535 0.000000 6 H 3.391185 4.251615 3.804265 2.129688 2.422242 7 H 2.755494 3.805048 2.647103 2.140038 3.058895 8 C 2.039798 2.455698 2.435063 2.682157 3.182927 9 H 2.452037 2.628023 2.541979 3.468488 4.024384 10 H 2.443734 2.555521 3.161043 2.839875 2.961968 11 C 2.678904 3.468691 2.826390 2.854318 3.528709 12 H 3.173997 4.018924 2.940548 3.522115 4.362083 13 H 4.040960 4.991982 4.212891 3.459845 4.008621 14 H 3.524365 4.216719 4.128629 2.836668 2.952220 15 C 3.173229 4.042575 3.520565 2.676958 3.172437 16 C 2.432466 3.391308 2.754188 1.392263 2.116966 6 7 8 9 10 6 H 0.000000 7 H 1.794300 0.000000 8 C 4.044308 3.518443 0.000000 9 H 4.992885 4.207763 1.076564 0.000000 10 H 4.223582 4.129673 1.072579 1.794419 0.000000 11 C 3.461325 2.824928 1.391316 2.128268 2.139351 12 H 4.004372 2.932422 2.115964 2.420571 3.058380 13 H 2.607616 2.547391 3.390475 4.250574 3.804842 14 H 2.559936 3.174393 2.756777 3.806297 2.650281 15 C 2.447558 2.443361 2.431831 3.390551 2.754911 16 C 1.076344 1.072191 3.174468 4.041323 3.528755 11 12 13 14 15 11 C 0.000000 12 H 1.076587 0.000000 13 H 2.129181 2.421559 0.000000 14 H 2.140402 3.058859 1.792866 0.000000 15 C 1.392097 2.116752 1.076484 1.071848 0.000000 16 C 2.675134 3.164727 2.443561 2.451187 2.038505 16 16 C 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 0.978212 1.225289 0.246651 2 1 0 1.273200 2.135460 -0.246648 3 1 0 0.868201 1.334725 1.308090 4 6 0 1.399102 0.010820 -0.286275 5 1 0 1.752912 0.010081 -1.303008 6 1 0 1.302837 -2.116031 -0.233273 7 1 0 0.890890 -1.312265 1.317137 8 6 0 -1.000676 1.208129 -0.247803 9 1 0 -1.307612 2.112695 0.248725 10 1 0 -0.903179 1.320954 -1.309966 11 6 0 -1.396787 -0.013345 0.287789 12 1 0 -1.741552 -0.020267 1.307655 13 1 0 -1.262344 -2.137615 0.234741 14 1 0 -0.878001 -1.329192 -1.318676 15 6 0 -0.976087 -1.223562 -0.256565 16 6 0 0.997011 -1.207088 0.255407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166269 4.0304936 2.4529507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9670760538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617997880 A.U. after 13 cycles Convg = 0.6371D-08 -V/T = 2.0019 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 0.002699266 0.000974118 0.006004371 2 1 0.000669732 -0.000897917 0.000150183 3 1 0.001397466 0.002932040 -0.001736467 4 6 0.000324825 -0.001796372 -0.000512690 5 1 0.000027167 0.000066301 -0.000284602 6 1 -0.000235670 -0.001648327 0.000247982 7 1 -0.002591149 0.002814329 -0.001987953 8 6 0.001979975 0.000083926 -0.006584327 9 1 0.000357312 0.001167689 -0.000175476 10 1 0.002627021 -0.002807465 0.001808864 11 6 -0.000236733 0.001905622 0.000760294 12 1 0.000081161 -0.000007549 0.000307847 13 1 -0.000857050 0.001564111 -0.000240445 14 1 -0.001524259 -0.003954352 0.002581437 15 6 -0.002207793 -0.001333561 -0.008398268 16 6 -0.002511270 0.000937408 0.008059252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398268 RMS 0.002632488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009344384 RMS 0.003220723 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.09984 0.00370 0.01227 0.01677 0.01732 Eigenvalues --- 0.02406 0.02474 0.02791 0.02966 0.03113 Eigenvalues --- 0.03127 0.04927 0.05268 0.05469 0.08601 Eigenvalues --- 0.08776 0.10242 0.12261 0.12294 0.12302 Eigenvalues --- 0.12479 0.13133 0.13480 0.15459 0.16906 Eigenvalues --- 0.19026 0.19715 0.26616 0.29644 0.35313 Eigenvalues --- 0.37616 0.38626 0.39151 0.39200 0.40293 Eigenvalues --- 0.40380 0.40757 0.41796 0.42075 0.48812 Eigenvalues --- 0.51265 0.558991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R3 R11 R18 1 0.53239 -0.52510 0.17340 -0.17328 0.17120 R20 D11 D16 D8 D12 1 -0.16701 0.15508 0.15220 0.14909 0.14893 RFO step: Lambda0=3.759732909D-06 Lambda=-2.46733417D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.03298850 RMS(Int)= 0.00053122 Iteration 2 RMS(Cart)= 0.00064717 RMS(Int)= 0.00005426 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 -0.00015 0.00000 -0.00074 -0.00074 2.03348 R2 2.02715 0.00415 0.00000 0.00249 0.00247 2.02963 R3 2.62943 -0.00378 0.00000 -0.00320 -0.00317 2.62626 R4 3.85466 0.00855 0.00000 -0.04190 -0.04187 3.81279 R5 4.61799 -0.00497 0.00000 -0.09584 -0.09579 4.52220 R6 4.60160 -0.00466 0.00000 -0.07948 -0.07942 4.52219 R7 5.34110 -0.00094 0.00000 -0.09010 -0.09017 5.25093 R8 2.03436 -0.00029 0.00000 -0.00118 -0.00118 2.03318 R9 5.36659 -0.00138 0.00000 -0.11557 -0.11561 5.25097 R10 5.36053 -0.00053 0.00000 -0.10991 -0.11003 5.25050 R11 2.63100 -0.00441 0.00000 -0.00501 -0.00494 2.62606 R12 2.03399 -0.00002 0.00000 -0.00053 -0.00053 2.03346 R13 5.33834 -0.00030 0.00000 -0.08754 -0.08769 5.25065 R14 4.61728 -0.00571 0.00000 -0.09392 -0.09387 4.52342 R15 2.02615 0.00494 0.00000 0.00335 0.00336 2.02951 R16 2.03441 -0.00018 0.00000 -0.00092 -0.00092 2.03349 R17 2.02688 0.00466 0.00000 0.00265 0.00264 2.02952 R18 2.62921 -0.00351 0.00000 -0.00298 -0.00296 2.62625 R19 2.03445 -0.00031 0.00000 -0.00127 -0.00127 2.03318 R20 2.63068 -0.00411 0.00000 -0.00468 -0.00460 2.62608 R21 2.03426 -0.00004 0.00000 -0.00077 -0.00077 2.03349 R22 2.02550 0.00552 0.00000 0.00385 0.00390 2.02940 R23 4.63207 -0.00599 0.00000 -0.10857 -0.10860 4.52348 R24 3.85222 0.00934 0.00000 -0.03858 -0.03840 3.81382 A1 1.97717 0.00159 0.00000 0.00819 0.00816 1.98534 A2 2.07097 -0.00019 0.00000 0.00545 0.00542 2.07639 A3 2.09329 -0.00307 0.00000 -0.01761 -0.01758 2.07571 A4 2.05075 0.00271 0.00000 0.01124 0.01120 2.06196 A5 2.12603 -0.00549 0.00000 -0.02188 -0.02180 2.10423 A6 2.05079 0.00246 0.00000 0.01135 0.01132 2.06211 A7 1.97607 0.00158 0.00000 0.00927 0.00925 1.98532 A8 2.07025 -0.00027 0.00000 0.00620 0.00619 2.07644 A9 2.09375 -0.00305 0.00000 -0.01807 -0.01804 2.07571 A10 2.05047 0.00245 0.00000 0.01158 0.01155 2.06202 A11 2.12546 -0.00483 0.00000 -0.02147 -0.02142 2.10403 A12 2.05061 0.00214 0.00000 0.01160 0.01159 2.06221 A13 2.07070 -0.00045 0.00000 0.00605 0.00603 2.07673 A14 2.09533 -0.00358 0.00000 -0.01941 -0.01941 2.07592 A15 1.97459 0.00211 0.00000 0.01072 0.01070 1.98528 A16 2.07147 -0.00040 0.00000 0.00524 0.00520 2.07667 A17 2.09401 -0.00341 0.00000 -0.01819 -0.01816 2.07585 A18 1.97673 0.00194 0.00000 0.00875 0.00870 1.98543 D1 -0.29941 -0.00131 0.00000 -0.01662 -0.01664 -0.31605 D2 -3.07997 -0.00088 0.00000 -0.02149 -0.02146 -3.10143 D3 -2.85753 0.00127 0.00000 -0.01195 -0.01196 -2.86949 D4 0.64510 0.00171 0.00000 -0.01682 -0.01679 0.62831 D5 3.07599 0.00145 0.00000 0.02476 0.02472 3.10071 D6 -0.64778 -0.00143 0.00000 0.01981 0.01972 -0.62806 D7 0.29544 0.00183 0.00000 0.01991 0.01992 0.31536 D8 2.85485 -0.00104 0.00000 0.01497 0.01492 2.86977 D9 -0.30064 -0.00130 0.00000 -0.01534 -0.01537 -0.31601 D10 -3.07798 -0.00107 0.00000 -0.02336 -0.02333 -3.10131 D11 -2.85586 0.00141 0.00000 -0.01363 -0.01366 -2.86952 D12 0.64998 0.00164 0.00000 -0.02165 -0.02162 0.62836 D13 3.07517 0.00166 0.00000 0.02553 0.02549 3.10066 D14 -0.65226 -0.00122 0.00000 0.02422 0.02408 -0.62818 D15 0.29786 0.00183 0.00000 0.01751 0.01754 0.31540 D16 2.85361 -0.00105 0.00000 0.01621 0.01613 2.86974 Item Value Threshold Converged? Maximum Force 0.009344 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.099143 0.001800 NO RMS Displacement 0.032883 0.001200 NO Predicted change in Energy=-1.342838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234465 1.234799 0.595694 2 1 0 -1.082430 0.868905 1.147965 3 1 0 -0.342242 1.149051 -0.469470 4 6 0 1.032871 1.120718 1.154505 5 1 0 1.106756 0.952162 2.214561 6 1 0 3.109456 1.556657 0.964802 7 1 0 2.183959 1.563345 -0.579817 8 6 0 -0.555956 3.223727 0.703849 9 1 0 -1.519879 3.292319 0.230465 10 1 0 -0.594898 3.285453 1.775343 11 6 0 0.556746 3.728169 0.041402 12 1 0 0.483102 3.896701 -1.018675 13 1 0 2.672227 3.979535 0.048956 14 1 0 1.931149 3.699733 1.665904 15 6 0 1.823727 3.614224 0.600807 16 6 0 2.145386 1.624827 0.491697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076070 0.000000 3 H 1.074032 1.800682 0.000000 4 C 1.389758 2.130247 2.128153 0.000000 5 H 2.121199 2.436615 3.056531 1.075912 0.000000 6 H 3.379592 4.251877 3.759986 2.130313 2.436825 7 H 2.708974 3.759890 2.562324 2.128097 3.056544 8 C 2.017644 2.453487 2.393038 2.673969 3.194818 9 H 2.453380 2.627947 2.543687 3.476527 4.038834 10 H 2.393045 2.543815 3.109218 2.778696 2.921093 11 C 2.673976 3.476603 2.778672 2.874804 3.568101 12 H 3.194810 4.038907 2.921027 3.568059 4.417360 13 H 4.035016 4.998128 4.167424 3.475998 4.038010 14 H 3.451251 4.166954 4.029158 2.778444 2.920581 15 C 3.146084 4.035084 3.451665 2.673875 3.194499 16 C 2.413840 3.379482 2.708966 1.389651 2.121200 6 7 8 9 10 6 H 0.000000 7 H 1.800678 0.000000 8 C 4.035154 3.451347 0.000000 9 H 4.998252 4.167053 1.076079 0.000000 10 H 4.167487 4.029203 1.073976 1.800635 0.000000 11 C 3.476272 2.778525 1.389749 2.130277 2.128105 12 H 4.038283 2.920627 2.121232 2.436711 3.056508 13 H 2.626839 2.543961 3.379541 4.251937 3.759823 14 H 2.544156 3.109877 2.708842 3.759797 2.562132 15 C 2.453401 2.393689 2.413710 3.379420 2.708758 16 C 1.076061 1.073970 3.146225 4.035213 3.451750 11 12 13 14 15 11 C 0.000000 12 H 1.075914 0.000000 13 H 2.130376 2.437000 0.000000 14 H 2.128098 3.056568 1.800558 0.000000 15 C 1.389661 2.121271 1.076078 1.073911 0.000000 16 C 2.674059 3.194655 2.453208 2.393720 2.018185 16 16 C 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 0.974800 1.207661 0.256331 2 1 0 1.296956 2.126766 -0.201258 3 1 0 0.824696 1.281988 1.317221 4 6 0 1.410204 0.000920 -0.278109 5 1 0 1.798991 0.001086 -1.281320 6 1 0 1.299710 -2.125110 -0.200520 7 1 0 0.826529 -1.280335 1.317668 8 6 0 -0.976617 1.206209 -0.256361 9 1 0 -1.299991 2.124914 0.201192 10 1 0 -0.826673 1.280687 -1.317207 11 6 0 -1.410264 -0.001114 0.278172 12 1 0 -1.798993 -0.001513 1.281407 13 1 0 -1.296350 -2.127021 0.200419 14 1 0 -0.824669 -1.281443 -1.317646 15 6 0 -0.974932 -1.207501 -0.256874 16 6 0 0.976775 -1.206179 0.256848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851517 4.0434926 2.4740789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8037160573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619313480 A.U. after 12 cycles Convg = 0.6251D-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 0.000289208 -0.000062562 0.000607707 2 1 0.000075196 -0.000095243 0.000022834 3 1 0.000104029 0.000199047 -0.000219209 4 6 0.000092787 -0.000338520 -0.000098799 5 1 0.000010603 -0.000011536 -0.000040530 6 1 -0.000041890 -0.000148548 0.000034250 7 1 -0.000189224 0.000191869 -0.000244124 8 6 0.000169274 0.000132316 -0.000676578 9 1 0.000044783 0.000121607 -0.000025846 10 1 0.000180866 -0.000152321 0.000247861 11 6 0.000009189 0.000332255 0.000116806 12 1 0.000013813 0.000013663 0.000044549 13 1 -0.000106300 0.000134275 -0.000031825 14 1 -0.000105928 -0.000242952 0.000303088 15 6 -0.000311793 0.000164638 -0.000806275 16 6 -0.000234613 -0.000237988 0.000766091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806275 RMS 0.000261936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001135522 RMS 0.000333467 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.09999 0.01208 0.01229 0.01679 0.01726 Eigenvalues --- 0.02350 0.02408 0.02553 0.02958 0.03084 Eigenvalues --- 0.03121 0.04862 0.05246 0.05474 0.08555 Eigenvalues --- 0.08746 0.10276 0.12256 0.12292 0.12298 Eigenvalues --- 0.12477 0.13244 0.13476 0.15475 0.17119 Eigenvalues --- 0.19489 0.19818 0.29146 0.29676 0.35679 Eigenvalues --- 0.37872 0.38716 0.39156 0.39210 0.40294 Eigenvalues --- 0.40380 0.40757 0.41814 0.45887 0.48853 Eigenvalues --- 0.52947 0.559831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R3 R11 R18 1 0.53811 -0.53215 0.17232 -0.17002 0.16999 R20 D16 D14 D8 D11 1 -0.16372 0.15114 0.14965 0.14939 0.14819 RFO step: Lambda0=9.918819168D-08 Lambda=-1.76149599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274991 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00002 0.00000 -0.00010 -0.00010 2.03338 R2 2.02963 0.00044 0.00000 0.00051 0.00051 2.03013 R3 2.62626 -0.00038 0.00000 -0.00068 -0.00068 2.62558 R4 3.81279 0.00098 0.00000 0.00404 0.00404 3.81683 R5 4.52220 -0.00046 0.00000 -0.00267 -0.00267 4.51953 R6 4.52219 -0.00046 0.00000 -0.00268 -0.00268 4.51951 R7 5.25093 0.00001 0.00000 -0.00259 -0.00259 5.24834 R8 2.03318 -0.00004 0.00000 -0.00009 -0.00009 2.03309 R9 5.25097 0.00000 0.00000 -0.00276 -0.00276 5.24821 R10 5.25050 0.00007 0.00000 -0.00287 -0.00287 5.24763 R11 2.62606 -0.00047 0.00000 -0.00056 -0.00056 2.62550 R12 2.03346 -0.00001 0.00000 -0.00011 -0.00011 2.03335 R13 5.25065 0.00005 0.00000 -0.00291 -0.00291 5.24774 R14 4.52342 -0.00052 0.00000 -0.00222 -0.00222 4.52119 R15 2.02951 0.00049 0.00000 0.00054 0.00054 2.03005 R16 2.03349 -0.00002 0.00000 -0.00011 -0.00011 2.03338 R17 2.02952 0.00049 0.00000 0.00060 0.00060 2.03012 R18 2.62625 -0.00035 0.00000 -0.00067 -0.00067 2.62558 R19 2.03318 -0.00004 0.00000 -0.00009 -0.00009 2.03309 R20 2.62608 -0.00047 0.00000 -0.00058 -0.00058 2.62550 R21 2.03349 -0.00002 0.00000 -0.00013 -0.00013 2.03336 R22 2.02940 0.00054 0.00000 0.00065 0.00065 2.03005 R23 4.52348 -0.00053 0.00000 -0.00239 -0.00239 4.52109 R24 3.81382 0.00114 0.00000 0.00352 0.00353 3.81734 A1 1.98534 0.00016 0.00000 0.00109 0.00109 1.98643 A2 2.07639 -0.00004 0.00000 0.00052 0.00052 2.07691 A3 2.07571 -0.00029 0.00000 -0.00112 -0.00112 2.07458 A4 2.06196 0.00027 0.00000 0.00085 0.00085 2.06280 A5 2.10423 -0.00053 0.00000 -0.00107 -0.00107 2.10316 A6 2.06211 0.00024 0.00000 0.00065 0.00065 2.06276 A7 1.98532 0.00016 0.00000 0.00108 0.00108 1.98640 A8 2.07644 -0.00005 0.00000 0.00045 0.00045 2.07689 A9 2.07571 -0.00029 0.00000 -0.00114 -0.00114 2.07457 A10 2.06202 0.00025 0.00000 0.00082 0.00081 2.06283 A11 2.10403 -0.00048 0.00000 -0.00092 -0.00092 2.10311 A12 2.06221 0.00021 0.00000 0.00058 0.00058 2.06278 A13 2.07673 -0.00008 0.00000 0.00012 0.00012 2.07685 A14 2.07592 -0.00032 0.00000 -0.00125 -0.00125 2.07467 A15 1.98528 0.00021 0.00000 0.00110 0.00110 1.98639 A16 2.07667 -0.00007 0.00000 0.00018 0.00018 2.07684 A17 2.07585 -0.00030 0.00000 -0.00122 -0.00122 2.07463 A18 1.98543 0.00019 0.00000 0.00101 0.00101 1.98644 D1 -0.31605 -0.00013 0.00000 0.00038 0.00038 -0.31567 D2 -3.10143 -0.00010 0.00000 -0.00112 -0.00112 -3.10255 D3 -2.86949 0.00013 0.00000 -0.00088 -0.00088 -2.87037 D4 0.62831 0.00017 0.00000 -0.00237 -0.00237 0.62594 D5 3.10071 0.00013 0.00000 0.00186 0.00186 3.10257 D6 -0.62806 -0.00014 0.00000 0.00213 0.00213 -0.62593 D7 0.31536 0.00016 0.00000 0.00033 0.00033 0.31569 D8 2.86977 -0.00011 0.00000 0.00060 0.00060 2.87037 D9 -0.31601 -0.00013 0.00000 0.00033 0.00033 -0.31568 D10 -3.10131 -0.00011 0.00000 -0.00127 -0.00127 -3.10258 D11 -2.86952 0.00015 0.00000 -0.00073 -0.00073 -2.87025 D12 0.62836 0.00017 0.00000 -0.00233 -0.00233 0.62603 D13 3.10066 0.00015 0.00000 0.00193 0.00193 3.10259 D14 -0.62818 -0.00012 0.00000 0.00225 0.00225 -0.62594 D15 0.31540 0.00016 0.00000 0.00028 0.00028 0.31568 D16 2.86974 -0.00011 0.00000 0.00060 0.00060 2.87034 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.006807 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-8.757854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233590 1.233706 0.597441 2 1 0 -1.081963 0.866957 1.148417 3 1 0 -0.339622 1.150449 -0.468368 4 6 0 1.033237 1.119190 1.156427 5 1 0 1.107662 0.948767 2.216096 6 1 0 3.109611 1.554265 0.964716 7 1 0 2.180764 1.563775 -0.578796 8 6 0 -0.555585 3.224909 0.702025 9 1 0 -1.520019 3.294370 0.229941 10 1 0 -0.592089 3.284811 1.774024 11 6 0 0.556510 3.729670 0.039545 12 1 0 0.482801 3.900303 -1.020141 13 1 0 2.671601 3.982078 0.048962 14 1 0 1.928335 3.698198 1.665176 15 6 0 1.822931 3.615136 0.599335 16 6 0 2.144924 1.623740 0.493188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074301 1.801508 0.000000 4 C 1.389399 2.130202 2.127364 0.000000 5 H 2.121366 2.437435 3.056412 1.075863 0.000000 6 H 3.378556 4.251521 3.756861 2.130110 2.437289 7 H 2.705842 3.756888 2.556439 2.127315 3.056338 8 C 2.019779 2.456884 2.391620 2.676731 3.199941 9 H 2.456887 2.632077 2.545068 3.479785 4.043683 10 H 2.391632 2.545069 3.106053 2.777233 2.922615 11 C 2.676816 3.479845 2.777303 2.879115 3.574152 12 H 3.200082 4.043800 2.922761 3.574216 4.424392 13 H 4.036646 5.000203 4.165719 3.479489 4.042691 14 H 3.447855 4.164716 4.023266 2.776924 2.921710 15 C 3.146505 4.036384 3.448378 2.676512 3.199227 16 C 2.412535 3.378586 2.705838 1.389354 2.121300 6 7 8 9 10 6 H 0.000000 7 H 1.801465 0.000000 8 C 4.036548 3.447821 0.000000 9 H 5.000133 4.164710 1.076021 0.000000 10 H 4.165615 4.023237 1.074292 1.801482 0.000000 11 C 3.479461 2.776985 1.389395 2.130190 2.127345 12 H 4.042732 2.921853 2.121381 2.437446 3.056399 13 H 2.631489 2.546210 3.378539 4.251514 3.756820 14 H 2.546077 3.107232 2.705831 3.756876 2.556418 15 C 2.456876 2.392513 2.412501 3.378558 2.705796 16 C 1.076005 1.074258 3.146442 4.036348 3.448323 11 12 13 14 15 11 C 0.000000 12 H 1.075864 0.000000 13 H 2.130119 2.437317 0.000000 14 H 2.127339 3.056361 1.801439 0.000000 15 C 1.389354 2.121313 1.076010 1.074257 0.000000 16 C 2.676525 3.199305 2.456925 2.392455 2.020051 16 16 C 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 0.977165 1.206076 0.256343 2 1 0 1.301451 2.125337 -0.199305 3 1 0 0.823250 1.278412 1.317097 4 6 0 1.412545 -0.000528 -0.277495 5 1 0 1.804697 -0.001010 -1.279342 6 1 0 1.300171 -2.126183 -0.197921 7 1 0 0.822439 -1.278027 1.317888 8 6 0 -0.976463 1.206570 -0.256343 9 1 0 -1.300275 2.126023 0.199256 10 1 0 -0.822533 1.278803 -1.317094 11 6 0 -1.412572 0.000235 0.277495 12 1 0 -1.804811 -0.000023 1.279310 13 1 0 -1.301379 -2.125490 0.197894 14 1 0 -0.823075 -1.277615 -1.317862 15 6 0 -0.977080 -1.205931 -0.257120 16 6 0 0.976416 -1.206459 0.257134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903724 4.0343848 2.4717152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7597975715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322291 A.U. after 10 cycles Convg = 0.6546D-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 0.000067740 -0.000039660 -0.000071953 2 1 0.000007651 0.000015400 -0.000009534 3 1 0.000001542 -0.000006109 0.000037654 4 6 -0.000020162 0.000050470 -0.000015910 5 1 -0.000004883 0.000013719 -0.000006337 6 1 0.000001466 0.000006389 -0.000006512 7 1 -0.000006138 0.000052792 0.000006326 8 6 0.000038109 0.000070696 0.000060491 9 1 0.000012774 -0.000013503 0.000007629 10 1 -0.000002024 0.000001928 -0.000030095 11 6 0.000003101 -0.000059156 0.000020305 12 1 0.000001110 -0.000017099 0.000008049 13 1 0.000001523 -0.000009420 0.000004355 14 1 0.000004435 -0.000050018 -0.000005553 15 6 -0.000064250 0.000078812 -0.000053478 16 6 -0.000041992 -0.000095242 0.000054565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095242 RMS 0.000036791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066838 RMS 0.000026637 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.09993 0.00983 0.01228 0.01597 0.01683 Eigenvalues --- 0.01731 0.02407 0.02547 0.03015 0.03084 Eigenvalues --- 0.03287 0.05041 0.05266 0.05470 0.08634 Eigenvalues --- 0.08755 0.10286 0.12256 0.12293 0.12298 Eigenvalues --- 0.12512 0.13256 0.13475 0.15477 0.17137 Eigenvalues --- 0.19509 0.19829 0.29210 0.29680 0.35701 Eigenvalues --- 0.37899 0.38725 0.39156 0.39210 0.40294 Eigenvalues --- 0.40378 0.40756 0.41814 0.45921 0.48855 Eigenvalues --- 0.52661 0.559851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 D14 R11 R3 1 0.55410 -0.51744 0.17419 -0.17184 0.17015 D6 R18 R20 D16 D8 1 0.16938 0.16772 -0.16586 0.15835 0.15664 RFO step: Lambda0=1.006676359D-07 Lambda=-5.14121265D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064356 RMS(Int)= 0.00000031 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 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R2 2.03013 -0.00005 0.00000 -0.00020 -0.00020 2.02994 R3 2.62558 -0.00005 0.00000 -0.00044 -0.00044 2.62515 R4 3.81683 -0.00003 0.00000 0.00195 0.00195 3.81878 R5 4.51953 0.00005 0.00000 0.00090 0.00090 4.52043 R6 4.51951 0.00006 0.00000 0.00110 0.00110 4.52060 R7 5.24834 -0.00005 0.00000 -0.00149 -0.00149 5.24685 R8 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R9 5.24821 -0.00004 0.00000 -0.00147 -0.00147 5.24674 R10 5.24763 0.00000 0.00000 -0.00086 -0.00086 5.24677 R11 2.62550 -0.00007 0.00000 0.00006 0.00006 2.62556 R12 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03334 R13 5.24774 0.00001 0.00000 -0.00090 -0.00090 5.24684 R14 4.52119 -0.00003 0.00000 -0.00147 -0.00147 4.51973 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R16 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03334 R17 2.03012 -0.00005 0.00000 -0.00019 -0.00019 2.02993 R18 2.62558 -0.00004 0.00000 -0.00042 -0.00042 2.62516 R19 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R20 2.62550 -0.00007 0.00000 0.00005 0.00005 2.62554 R21 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R22 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R23 4.52109 -0.00002 0.00000 -0.00131 -0.00131 4.51978 R24 3.81734 0.00005 0.00000 -0.00037 -0.00037 3.81698 A1 1.98643 -0.00002 0.00000 0.00013 0.00012 1.98656 A2 2.07691 0.00000 0.00000 0.00037 0.00037 2.07728 A3 2.07458 0.00003 0.00000 0.00032 0.00032 2.07490 A4 2.06280 0.00001 0.00000 0.00018 0.00018 2.06299 A5 2.10316 -0.00001 0.00000 -0.00012 -0.00012 2.10304 A6 2.06276 0.00000 0.00000 0.00002 0.00002 2.06278 A7 1.98640 -0.00002 0.00000 0.00017 0.00017 1.98657 A8 2.07689 0.00000 0.00000 0.00040 0.00040 2.07730 A9 2.07457 0.00003 0.00000 0.00037 0.00036 2.07494 A10 2.06283 0.00000 0.00000 0.00015 0.00015 2.06299 A11 2.10311 0.00000 0.00000 -0.00008 -0.00008 2.10303 A12 2.06278 0.00000 0.00000 0.00001 0.00001 2.06280 A13 2.07685 0.00001 0.00000 0.00022 0.00022 2.07707 A14 2.07467 0.00001 0.00000 0.00011 0.00011 2.07478 A15 1.98639 0.00000 0.00000 0.00003 0.00003 1.98642 A16 2.07684 0.00001 0.00000 0.00022 0.00022 2.07707 A17 2.07463 0.00001 0.00000 0.00016 0.00016 2.07479 A18 1.98644 -0.00001 0.00000 -0.00002 -0.00002 1.98642 D1 -0.31567 0.00001 0.00000 0.00036 0.00036 -0.31532 D2 -3.10255 0.00002 0.00000 0.00008 0.00008 -3.10247 D3 -2.87037 0.00000 0.00000 -0.00118 -0.00118 -2.87155 D4 0.62594 0.00001 0.00000 -0.00146 -0.00146 0.62449 D5 3.10257 -0.00001 0.00000 0.00044 0.00044 3.10301 D6 -0.62593 0.00003 0.00000 0.00110 0.00110 -0.62484 D7 0.31569 0.00000 0.00000 0.00013 0.00013 0.31582 D8 2.87037 0.00003 0.00000 0.00078 0.00078 2.87115 D9 -0.31568 0.00001 0.00000 0.00040 0.00040 -0.31528 D10 -3.10258 0.00002 0.00000 0.00014 0.00014 -3.10244 D11 -2.87025 -0.00001 0.00000 -0.00137 -0.00137 -2.87162 D12 0.62603 0.00000 0.00000 -0.00164 -0.00164 0.62440 D13 3.10259 -0.00001 0.00000 0.00036 0.00036 3.10295 D14 -0.62594 0.00002 0.00000 0.00103 0.00103 -0.62490 D15 0.31568 0.00000 0.00000 0.00007 0.00007 0.31574 D16 2.87034 0.00003 0.00000 0.00074 0.00074 2.87108 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-2.067033D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3916 -DE/DX = 0.0001 ! ! R6 R(3,8) 2.3916 -DE/DX = 0.0001 ! ! R7 R(3,11) 2.7773 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,10) 2.7772 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7769 -DE/DX = 0.0 ! ! R11 R(4,16) 1.3894 -DE/DX = -0.0001 ! ! R12 R(6,16) 1.076 -DE/DX = 0.0 ! ! R13 R(7,11) 2.777 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3925 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.076 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R18 R(8,11) 1.3894 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R20 R(11,15) 1.3894 -DE/DX = -0.0001 ! ! R21 R(13,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,16) 2.3925 -DE/DX = 0.0 ! ! R24 R(15,16) 2.0201 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.998 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8649 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.19 -DE/DX = 0.0 ! ! A5 A(1,4,16) 120.502 -DE/DX = 0.0 ! ! A6 A(5,4,16) 118.1877 -DE/DX = 0.0 ! ! A7 A(9,8,10) 113.8122 -DE/DX = 0.0 ! ! A8 A(9,8,11) 118.9972 -DE/DX = 0.0 ! ! A9 A(10,8,11) 118.8642 -DE/DX = 0.0 ! ! A10 A(8,11,12) 118.1917 -DE/DX = 0.0 ! ! A11 A(8,11,15) 120.4996 -DE/DX = 0.0 ! ! A12 A(12,11,15) 118.1889 -DE/DX = 0.0 ! ! A13 A(11,15,13) 118.9949 -DE/DX = 0.0 ! ! A14 A(11,15,14) 118.8697 -DE/DX = 0.0 ! ! A15 A(13,15,14) 113.8117 -DE/DX = 0.0 ! ! A16 A(4,16,6) 118.9944 -DE/DX = 0.0 ! ! A17 A(4,16,7) 118.8675 -DE/DX = 0.0 ! ! A18 A(6,16,7) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0867 -DE/DX = 0.0 ! ! D2 D(2,1,4,16) -177.7629 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.46 -DE/DX = 0.0 ! ! D4 D(3,1,4,16) 35.8639 -DE/DX = 0.0 ! ! D5 D(1,4,16,6) 177.7644 -DE/DX = 0.0 ! ! D6 D(1,4,16,7) -35.8633 -DE/DX = 0.0 ! ! D7 D(5,4,16,6) 18.0878 -DE/DX = 0.0 ! ! D8 D(5,4,16,7) 164.4601 -DE/DX = 0.0 ! ! D9 D(9,8,11,12) -18.087 -DE/DX = 0.0 ! ! D10 D(9,8,11,15) -177.7647 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) -164.4531 -DE/DX = 0.0 ! ! D12 D(10,8,11,15) 35.8691 -DE/DX = 0.0 ! ! D13 D(8,11,15,13) 177.7653 -DE/DX = 0.0 ! ! D14 D(8,11,15,14) -35.8636 -DE/DX = 0.0 ! ! D15 D(12,11,15,13) 18.0871 -DE/DX = 0.0 ! ! D16 D(12,11,15,14) 164.4582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233590 1.233706 0.597441 2 1 0 -1.081963 0.866957 1.148417 3 1 0 -0.339622 1.150449 -0.468368 4 6 0 1.033237 1.119190 1.156427 5 1 0 1.107662 0.948767 2.216096 6 1 0 3.109611 1.554265 0.964716 7 1 0 2.180764 1.563775 -0.578796 8 6 0 -0.555585 3.224909 0.702025 9 1 0 -1.520019 3.294370 0.229941 10 1 0 -0.592089 3.284811 1.774024 11 6 0 0.556510 3.729670 0.039545 12 1 0 0.482801 3.900303 -1.020141 13 1 0 2.671601 3.982078 0.048962 14 1 0 1.928335 3.698198 1.665176 15 6 0 1.822931 3.615136 0.599335 16 6 0 2.144924 1.623740 0.493188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074301 1.801508 0.000000 4 C 1.389399 2.130202 2.127364 0.000000 5 H 2.121366 2.437435 3.056412 1.075863 0.000000 6 H 3.378556 4.251521 3.756861 2.130110 2.437289 7 H 2.705842 3.756888 2.556439 2.127315 3.056338 8 C 2.019779 2.456884 2.391620 2.676731 3.199941 9 H 2.456887 2.632077 2.545068 3.479785 4.043683 10 H 2.391632 2.545069 3.106053 2.777233 2.922615 11 C 2.676816 3.479845 2.777303 2.879115 3.574152 12 H 3.200082 4.043800 2.922761 3.574216 4.424392 13 H 4.036646 5.000203 4.165719 3.479489 4.042691 14 H 3.447855 4.164716 4.023266 2.776924 2.921710 15 C 3.146505 4.036384 3.448378 2.676512 3.199227 16 C 2.412535 3.378586 2.705838 1.389354 2.121300 6 7 8 9 10 6 H 0.000000 7 H 1.801465 0.000000 8 C 4.036548 3.447821 0.000000 9 H 5.000133 4.164710 1.076021 0.000000 10 H 4.165615 4.023237 1.074292 1.801482 0.000000 11 C 3.479461 2.776985 1.389395 2.130190 2.127345 12 H 4.042732 2.921853 2.121381 2.437446 3.056399 13 H 2.631489 2.546210 3.378539 4.251514 3.756820 14 H 2.546077 3.107232 2.705831 3.756876 2.556418 15 C 2.456876 2.392513 2.412501 3.378558 2.705796 16 C 1.076005 1.074258 3.146442 4.036348 3.448323 11 12 13 14 15 11 C 0.000000 12 H 1.075864 0.000000 13 H 2.130119 2.437317 0.000000 14 H 2.127339 3.056361 1.801439 0.000000 15 C 1.389354 2.121313 1.076010 1.074257 0.000000 16 C 2.676525 3.199305 2.456925 2.392455 2.020051 16 16 C 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 0.977165 1.206076 0.256343 2 1 0 1.301451 2.125337 -0.199305 3 1 0 0.823250 1.278412 1.317097 4 6 0 1.412545 -0.000528 -0.277495 5 1 0 1.804697 -0.001010 -1.279342 6 1 0 1.300171 -2.126183 -0.197921 7 1 0 0.822439 -1.278027 1.317888 8 6 0 -0.976463 1.206570 -0.256343 9 1 0 -1.300275 2.126023 0.199256 10 1 0 -0.822533 1.278803 -1.317094 11 6 0 -1.412572 0.000235 0.277495 12 1 0 -1.804811 -0.000023 1.279310 13 1 0 -1.301379 -2.125490 0.197894 14 1 0 -0.823075 -1.277615 -1.317862 15 6 0 -0.977080 -1.205931 -0.257120 16 6 0 0.976416 -1.206459 0.257134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903724 4.0343848 2.4717152 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03220 -0.95526 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65468 -0.63078 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52886 -0.50794 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47895 -0.33727 -0.28096 Alpha virt. eigenvalues -- 0.14400 0.20694 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34119 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41866 0.53020 0.53981 Alpha virt. eigenvalues -- 0.57299 0.57348 0.87998 0.88843 0.89375 Alpha virt. eigenvalues -- 0.93607 0.97949 0.98261 1.06958 1.07129 Alpha virt. eigenvalues -- 1.07486 1.09169 1.12133 1.14704 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29574 1.31538 1.33171 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40625 1.41952 1.43377 Alpha virt. eigenvalues -- 1.45959 1.48835 1.61270 1.62704 1.67692 Alpha virt. eigenvalues -- 1.77732 1.95874 2.00052 2.28248 2.30819 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373345 0.387627 0.397065 0.438370 -0.042384 0.003386 2 H 0.387627 0.471794 -0.024079 -0.044474 -0.002379 -0.000062 3 H 0.397065 -0.024079 0.474443 -0.049717 0.002274 -0.000042 4 C 0.438370 -0.044474 -0.049717 5.303833 0.407689 -0.044485 5 H -0.042384 -0.002379 0.002274 0.407689 0.468766 -0.002381 6 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.471781 7 H 0.000552 -0.000042 0.001854 -0.049720 0.002275 -0.024082 8 C 0.093365 -0.010561 -0.021058 -0.055848 0.000218 0.000187 9 H -0.010561 -0.000292 -0.000566 0.001086 -0.000016 0.000000 10 H -0.021059 -0.000565 0.000961 -0.006395 0.000397 -0.000011 11 C -0.055837 0.001086 -0.006392 -0.052677 0.000009 0.001085 12 H 0.000218 -0.000016 0.000397 0.000009 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.000293 14 H 0.000460 -0.000011 -0.000005 -0.006396 0.000397 -0.000561 15 C -0.018439 0.000187 0.000461 -0.055860 0.000217 -0.010556 16 C -0.112822 0.003385 0.000556 0.438451 -0.042389 0.387619 7 8 9 10 11 12 1 C 0.000552 0.093365 -0.010561 -0.021059 -0.055837 0.000218 2 H -0.000042 -0.010561 -0.000292 -0.000565 0.001086 -0.000016 3 H 0.001854 -0.021058 -0.000566 0.000961 -0.006392 0.000397 4 C -0.049720 -0.055848 0.001086 -0.006395 -0.052677 0.000009 5 H 0.002275 0.000218 -0.000016 0.000397 0.000009 0.000004 6 H -0.024082 0.000187 0.000000 -0.000011 0.001085 -0.000016 7 H 0.474410 0.000460 -0.000011 -0.000005 -0.006394 0.000397 8 C 0.000460 5.373357 0.387626 0.397068 0.438373 -0.042381 9 H -0.000011 0.387626 0.471804 -0.024082 -0.044474 -0.002379 10 H -0.000005 0.397068 -0.024082 0.474450 -0.049718 0.002274 11 C -0.006394 0.438373 -0.044474 -0.049718 5.303824 0.407691 12 H 0.000397 -0.042381 -0.002379 0.002274 0.407691 0.468758 13 H -0.000561 0.003387 -0.000062 -0.000042 -0.044484 -0.002381 14 H 0.000957 0.000553 -0.000042 0.001854 -0.049716 0.002275 15 C -0.021002 -0.112833 0.003386 0.000555 0.438454 -0.042387 16 C 0.397072 -0.018442 0.000187 0.000461 -0.055861 0.000216 13 14 15 16 1 C 0.000187 0.000460 -0.018439 -0.112822 2 H 0.000000 -0.000011 0.000187 0.003385 3 H -0.000011 -0.000005 0.000461 0.000556 4 C 0.001085 -0.006396 -0.055860 0.438451 5 H -0.000016 0.000397 0.000217 -0.042389 6 H -0.000293 -0.000561 -0.010556 0.387619 7 H -0.000561 0.000957 -0.021002 0.397072 8 C 0.003387 0.000553 -0.112833 -0.018442 9 H -0.000062 -0.000042 0.003386 0.000187 10 H -0.000042 0.001854 0.000555 0.000461 11 C -0.044484 -0.049716 0.438454 -0.055861 12 H -0.002381 0.002275 -0.042387 0.000216 13 H 0.471787 -0.024086 0.387617 -0.010553 14 H -0.024086 0.474416 0.397073 -0.021007 15 C 0.387617 0.397073 5.373230 0.093306 16 C -0.010553 -0.021007 0.093306 5.373240 Mulliken atomic charges: 1 1 C -0.433473 2 H 0.218404 3 H 0.223859 4 C -0.224951 5 H 0.207318 6 H 0.218432 7 H 0.223838 8 C -0.433469 9 H 0.218398 10 H 0.223857 11 C -0.224968 12 H 0.207321 13 H 0.218426 14 H 0.223839 15 C -0.433409 16 C -0.433420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008790 4 C -0.017633 8 C 0.008785 11 C -0.017648 15 C 0.008857 16 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6431 ZZ= -36.8784 XY= 0.0025 XZ= -2.0257 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4079 YY= 3.3216 ZZ= 2.0863 XY= 0.0025 XZ= -2.0257 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0033 XXZ= 0.0005 XZZ= 0.0001 YZZ= -0.0003 YYZ= -0.0004 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5857 YYYY= -308.2722 ZZZZ= -86.4905 XXXY= 0.0173 XXXZ= -13.2443 YYYX= 0.0058 YYYZ= 0.0036 ZZZX= -2.6506 ZZZY= 0.0009 XXYY= -111.4772 XXZZ= -73.4528 YYZZ= -68.8294 XXYZ= 0.0012 YYXZ= -4.0244 ZZXY= 0.0004 N-N= 2.317597975715D+02 E-N=-1.001859704338D+03 KE= 2.312258841562D+02 1|1|UNPC-CH-LAPTOP-09|FTS|RHF|3-21G|C6H10|NM607|10-Dec-2009|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair frequency an alysis and optimization||0,1|C,-0.2335899829,1.2337056755,0.5974407505 |H,-1.0819631553,0.8669567241,1.1484173294|H,-0.339621986,1.1504487757 ,-0.4683679417|C,1.0332373562,1.1191897257,1.1564268616|H,1.1076621281 ,0.9487670878,2.2160958922|H,3.1096108201,1.5542646434,0.9647157145|H, 2.1807639307,1.5637753172,-0.5787957454|C,-0.5555847984,3.2249089784,0 .702025107|H,-1.5200186411,3.2943704355,0.2299414842|H,-0.5920887889,3 .2848106443,1.7740244242|C,0.5565104275,3.7296701279,0.0395454202|H,0. 4828006907,3.900302983,-1.0201407603|H,2.6716009133,3.9820778015,0.048 961667|H,1.928335001,3.6981979931,1.66517637|C,1.8229311534,3.61513647 87,0.599334629|C,2.1449236916,1.6237404484,0.4931879575||Version=IA32W -G09RevA.02|State=1-A|HF=-231.6193223|RMSD=6.546e-009|RMSF=3.679e-005| Dipole=0.0003325,0.0000496,0.0000005|Quadrupole=2.2925478,-4.2140024,1 .9214546,1.0844789,0.0208383,-0.2720418|PG=C01 [X(C6H10)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 19:36:53 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ----------------------------------------- chair frequency analysis and optimization ----------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Module3\hexadiene\nm607_chair_optfreq.chk Charge = 0 Multiplicity = 1 C,0,-0.2335899829,1.2337056755,0.5974407505 H,0,-1.0819631553,0.8669567241,1.1484173294 H,0,-0.339621986,1.1504487757,-0.4683679417 C,0,1.0332373562,1.1191897257,1.1564268616 H,0,1.1076621281,0.9487670878,2.2160958922 H,0,3.1096108201,1.5542646434,0.9647157145 H,0,2.1807639307,1.5637753172,-0.5787957454 C,0,-0.5555847984,3.2249089784,0.702025107 H,0,-1.5200186411,3.2943704355,0.2299414842 H,0,-0.5920887889,3.2848106443,1.7740244242 C,0,0.5565104275,3.7296701279,0.0395454202 H,0,0.4828006907,3.900302983,-1.0201407603 H,0,2.6716009133,3.9820778015,0.048961667 H,0,1.928335001,3.6981979931,1.66517637 C,0,1.8229311534,3.6151364787,0.599334629 C,0,2.1449236916,1.6237404484,0.4931879575 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3916 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.3916 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.7773 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.7772 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.7769 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.3894 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.777 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3925 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.076 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.3894 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,16) 2.3925 calculate D2E/DX2 analytically ! ! R24 R(15,16) 2.0201 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.998 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8649 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.19 calculate D2E/DX2 analytically ! ! A5 A(1,4,16) 120.502 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 118.1877 calculate D2E/DX2 analytically ! ! A7 A(9,8,10) 113.8122 calculate D2E/DX2 analytically ! ! A8 A(9,8,11) 118.9972 calculate D2E/DX2 analytically ! ! A9 A(10,8,11) 118.8642 calculate D2E/DX2 analytically ! ! A10 A(8,11,12) 118.1917 calculate D2E/DX2 analytically ! ! A11 A(8,11,15) 120.4996 calculate D2E/DX2 analytically ! ! A12 A(12,11,15) 118.1889 calculate D2E/DX2 analytically ! ! A13 A(11,15,13) 118.9949 calculate D2E/DX2 analytically ! ! A14 A(11,15,14) 118.8697 calculate D2E/DX2 analytically ! ! A15 A(13,15,14) 113.8117 calculate D2E/DX2 analytically ! ! A16 A(4,16,6) 118.9944 calculate D2E/DX2 analytically ! ! A17 A(4,16,7) 118.8675 calculate D2E/DX2 analytically ! ! A18 A(6,16,7) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0867 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,16) -177.7629 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.46 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,16) 35.8639 calculate D2E/DX2 analytically ! ! D5 D(1,4,16,6) 177.7644 calculate D2E/DX2 analytically ! ! D6 D(1,4,16,7) -35.8633 calculate D2E/DX2 analytically ! ! D7 D(5,4,16,6) 18.0878 calculate D2E/DX2 analytically ! ! D8 D(5,4,16,7) 164.4601 calculate D2E/DX2 analytically ! ! D9 D(9,8,11,12) -18.087 calculate D2E/DX2 analytically ! ! D10 D(9,8,11,15) -177.7647 calculate D2E/DX2 analytically ! ! D11 D(10,8,11,12) -164.4531 calculate D2E/DX2 analytically ! ! D12 D(10,8,11,15) 35.8691 calculate D2E/DX2 analytically ! ! D13 D(8,11,15,13) 177.7653 calculate D2E/DX2 analytically ! ! D14 D(8,11,15,14) -35.8636 calculate D2E/DX2 analytically ! ! D15 D(12,11,15,13) 18.0871 calculate D2E/DX2 analytically ! ! D16 D(12,11,15,14) 164.4582 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233590 1.233706 0.597441 2 1 0 -1.081963 0.866957 1.148417 3 1 0 -0.339622 1.150449 -0.468368 4 6 0 1.033237 1.119190 1.156427 5 1 0 1.107662 0.948767 2.216096 6 1 0 3.109611 1.554265 0.964716 7 1 0 2.180764 1.563775 -0.578796 8 6 0 -0.555585 3.224909 0.702025 9 1 0 -1.520019 3.294370 0.229941 10 1 0 -0.592089 3.284811 1.774024 11 6 0 0.556510 3.729670 0.039545 12 1 0 0.482801 3.900303 -1.020141 13 1 0 2.671601 3.982078 0.048962 14 1 0 1.928335 3.698198 1.665176 15 6 0 1.822931 3.615136 0.599335 16 6 0 2.144924 1.623740 0.493188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074301 1.801508 0.000000 4 C 1.389399 2.130202 2.127364 0.000000 5 H 2.121366 2.437435 3.056412 1.075863 0.000000 6 H 3.378556 4.251521 3.756861 2.130110 2.437289 7 H 2.705842 3.756888 2.556439 2.127315 3.056338 8 C 2.019779 2.456884 2.391620 2.676731 3.199941 9 H 2.456887 2.632077 2.545068 3.479785 4.043683 10 H 2.391632 2.545069 3.106053 2.777233 2.922615 11 C 2.676816 3.479845 2.777303 2.879115 3.574152 12 H 3.200082 4.043800 2.922761 3.574216 4.424392 13 H 4.036646 5.000203 4.165719 3.479489 4.042691 14 H 3.447855 4.164716 4.023266 2.776924 2.921710 15 C 3.146505 4.036384 3.448378 2.676512 3.199227 16 C 2.412535 3.378586 2.705838 1.389354 2.121300 6 7 8 9 10 6 H 0.000000 7 H 1.801465 0.000000 8 C 4.036548 3.447821 0.000000 9 H 5.000133 4.164710 1.076021 0.000000 10 H 4.165615 4.023237 1.074292 1.801482 0.000000 11 C 3.479461 2.776985 1.389395 2.130190 2.127345 12 H 4.042732 2.921853 2.121381 2.437446 3.056399 13 H 2.631489 2.546210 3.378539 4.251514 3.756820 14 H 2.546077 3.107232 2.705831 3.756876 2.556418 15 C 2.456876 2.392513 2.412501 3.378558 2.705796 16 C 1.076005 1.074258 3.146442 4.036348 3.448323 11 12 13 14 15 11 C 0.000000 12 H 1.075864 0.000000 13 H 2.130119 2.437317 0.000000 14 H 2.127339 3.056361 1.801439 0.000000 15 C 1.389354 2.121313 1.076010 1.074257 0.000000 16 C 2.676525 3.199305 2.456925 2.392455 2.020051 16 16 C 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 0.977165 1.206076 0.256343 2 1 0 1.301451 2.125337 -0.199305 3 1 0 0.823250 1.278412 1.317097 4 6 0 1.412545 -0.000528 -0.277495 5 1 0 1.804697 -0.001010 -1.279342 6 1 0 1.300171 -2.126183 -0.197921 7 1 0 0.822439 -1.278027 1.317888 8 6 0 -0.976463 1.206570 -0.256343 9 1 0 -1.300275 2.126023 0.199256 10 1 0 -0.822533 1.278803 -1.317094 11 6 0 -1.412572 0.000235 0.277495 12 1 0 -1.804811 -0.000023 1.279310 13 1 0 -1.301379 -2.125490 0.197894 14 1 0 -0.823075 -1.277615 -1.317862 15 6 0 -0.977080 -1.205931 -0.257120 16 6 0 0.976416 -1.206459 0.257134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903724 4.0343848 2.4717152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7597975715 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: D:\Module3\hexadiene\nm607_chair_o ptfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322291 A.U. after 1 cycles Convg = 0.5744D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-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= 4.65D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-11 1.25D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.85D-12 4.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.75D-14 7.90D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03220 -0.95526 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65468 -0.63078 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52886 -0.50794 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47895 -0.33727 -0.28096 Alpha virt. eigenvalues -- 0.14400 0.20694 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34119 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41866 0.53020 0.53981 Alpha virt. eigenvalues -- 0.57299 0.57348 0.87998 0.88843 0.89375 Alpha virt. eigenvalues -- 0.93607 0.97949 0.98261 1.06958 1.07129 Alpha virt. eigenvalues -- 1.07486 1.09169 1.12133 1.14704 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29574 1.31538 1.33171 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40625 1.41952 1.43377 Alpha virt. eigenvalues -- 1.45959 1.48835 1.61270 1.62704 1.67692 Alpha virt. eigenvalues -- 1.77732 1.95874 2.00052 2.28248 2.30819 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373345 0.387627 0.397065 0.438370 -0.042384 0.003386 2 H 0.387627 0.471794 -0.024079 -0.044474 -0.002379 -0.000062 3 H 0.397065 -0.024079 0.474443 -0.049717 0.002274 -0.000042 4 C 0.438370 -0.044474 -0.049717 5.303833 0.407689 -0.044485 5 H -0.042384 -0.002379 0.002274 0.407689 0.468766 -0.002381 6 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.471781 7 H 0.000552 -0.000042 0.001854 -0.049720 0.002275 -0.024082 8 C 0.093365 -0.010561 -0.021058 -0.055848 0.000218 0.000187 9 H -0.010561 -0.000292 -0.000566 0.001086 -0.000016 0.000000 10 H -0.021059 -0.000565 0.000961 -0.006395 0.000397 -0.000011 11 C -0.055837 0.001086 -0.006392 -0.052677 0.000009 0.001085 12 H 0.000218 -0.000016 0.000397 0.000009 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.000293 14 H 0.000460 -0.000011 -0.000005 -0.006396 0.000397 -0.000561 15 C -0.018439 0.000187 0.000461 -0.055860 0.000217 -0.010556 16 C -0.112822 0.003385 0.000556 0.438451 -0.042389 0.387619 7 8 9 10 11 12 1 C 0.000552 0.093365 -0.010561 -0.021059 -0.055837 0.000218 2 H -0.000042 -0.010561 -0.000292 -0.000565 0.001086 -0.000016 3 H 0.001854 -0.021058 -0.000566 0.000961 -0.006392 0.000397 4 C -0.049720 -0.055848 0.001086 -0.006395 -0.052677 0.000009 5 H 0.002275 0.000218 -0.000016 0.000397 0.000009 0.000004 6 H -0.024082 0.000187 0.000000 -0.000011 0.001085 -0.000016 7 H 0.474410 0.000460 -0.000011 -0.000005 -0.006394 0.000397 8 C 0.000460 5.373357 0.387626 0.397068 0.438373 -0.042381 9 H -0.000011 0.387626 0.471804 -0.024082 -0.044474 -0.002379 10 H -0.000005 0.397068 -0.024082 0.474450 -0.049718 0.002274 11 C -0.006394 0.438373 -0.044474 -0.049718 5.303824 0.407691 12 H 0.000397 -0.042381 -0.002379 0.002274 0.407691 0.468758 13 H -0.000561 0.003387 -0.000062 -0.000042 -0.044484 -0.002381 14 H 0.000957 0.000553 -0.000042 0.001854 -0.049716 0.002275 15 C -0.021002 -0.112833 0.003386 0.000555 0.438454 -0.042387 16 C 0.397072 -0.018442 0.000187 0.000461 -0.055861 0.000216 13 14 15 16 1 C 0.000187 0.000460 -0.018439 -0.112822 2 H 0.000000 -0.000011 0.000187 0.003385 3 H -0.000011 -0.000005 0.000461 0.000556 4 C 0.001085 -0.006396 -0.055860 0.438451 5 H -0.000016 0.000397 0.000217 -0.042389 6 H -0.000293 -0.000561 -0.010556 0.387619 7 H -0.000561 0.000957 -0.021002 0.397072 8 C 0.003387 0.000553 -0.112833 -0.018442 9 H -0.000062 -0.000042 0.003386 0.000187 10 H -0.000042 0.001854 0.000555 0.000461 11 C -0.044484 -0.049716 0.438454 -0.055861 12 H -0.002381 0.002275 -0.042387 0.000216 13 H 0.471787 -0.024086 0.387617 -0.010553 14 H -0.024086 0.474416 0.397073 -0.021007 15 C 0.387617 0.397073 5.373230 0.093306 16 C -0.010553 -0.021007 0.093306 5.373240 Mulliken atomic charges: 1 1 C -0.433473 2 H 0.218404 3 H 0.223859 4 C -0.224951 5 H 0.207318 6 H 0.218432 7 H 0.223838 8 C -0.433469 9 H 0.218398 10 H 0.223857 11 C -0.224968 12 H 0.207321 13 H 0.218426 14 H 0.223839 15 C -0.433409 16 C -0.433420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008790 4 C -0.017633 8 C 0.008785 11 C -0.017648 15 C 0.008857 16 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084322 2 H 0.018010 3 H -0.009752 4 C -0.212693 5 H 0.027455 6 H 0.018062 7 H -0.009758 8 C 0.084328 9 H 0.018002 10 H -0.009761 11 C -0.212708 12 H 0.027460 13 H 0.018052 14 H -0.009764 15 C 0.084396 16 C 0.084349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092579 2 H 0.000000 3 H 0.000000 4 C -0.185237 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.092569 9 H 0.000000 10 H 0.000000 11 C -0.185248 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.092684 16 C 0.092653 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6431 ZZ= -36.8784 XY= 0.0025 XZ= -2.0257 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4079 YY= 3.3216 ZZ= 2.0863 XY= 0.0025 XZ= -2.0257 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0033 XXZ= 0.0005 XZZ= 0.0001 YZZ= -0.0003 YYZ= -0.0004 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5857 YYYY= -308.2722 ZZZZ= -86.4905 XXXY= 0.0173 XXXZ= -13.2443 YYYX= 0.0058 YYYZ= 0.0036 ZZZX= -2.6506 ZZZY= 0.0009 XXYY= -111.4772 XXZZ= -73.4528 YYZZ= -68.8294 XXYZ= 0.0012 YYXZ= -4.0244 ZZXY= 0.0004 N-N= 2.317597975715D+02 E-N=-1.001859704334D+03 KE= 2.312258841552D+02 Exact polarizability: 64.177 0.003 70.934 -5.817 0.002 49.760 Approx polarizability: 63.893 0.002 69.179 -7.409 0.002 45.875 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 --- -817.9798 0.0006 0.0006 0.0006 4.7791 5.0231 Low frequencies --- 7.4213 209.7056 396.1574 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0617222 2.5581253 0.4523904 Diagonal vibrational hyperpolarizability: 0.0019265 0.0168420 0.0007361 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 -- -817.9798 209.7056 396.1574 Red. masses -- 9.8842 2.2188 6.7671 Frc consts -- 3.8965 0.0575 0.6257 IR Inten -- 5.8981 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.8235 Depolar (P) -- 0.4266 0.5058 0.3864 Depolar (U) -- 0.5980 0.6718 0.5575 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 6 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 8 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 9 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 11 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 12 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 14 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 15 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 16 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 4 5 6 A A A Frequencies -- 419.3256 422.0676 497.0578 Red. masses -- 4.3762 1.9983 1.8039 Frc consts -- 0.4534 0.2097 0.2626 IR Inten -- 0.0006 6.3563 0.0000 Raman Activ -- 17.1926 0.0014 3.8846 Depolar (P) -- 0.7500 0.7499 0.5411 Depolar (U) -- 0.8571 0.8571 0.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 3 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 -0.26 0.23 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 9 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 10 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 12 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 16 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 8 9 A A A Frequencies -- 528.2261 574.9445 876.2555 Red. masses -- 1.5773 2.6377 1.6036 Frc consts -- 0.2593 0.5137 0.7254 IR Inten -- 1.2979 0.0000 172.2511 Raman Activ -- 0.0000 36.2769 0.0032 Depolar (P) -- 0.7491 0.7496 0.7214 Depolar (U) -- 0.8566 0.8569 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 11 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 12 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 14 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 15 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 16 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 10 11 12 A A A Frequencies -- 876.6801 905.4554 909.7673 Red. masses -- 1.3914 1.1820 1.1449 Frc consts -- 0.6301 0.5709 0.5583 IR Inten -- 0.0574 30.2524 0.0002 Raman Activ -- 9.7464 0.0001 0.7401 Depolar (P) -- 0.7218 0.7053 0.7500 Depolar (U) -- 0.8384 0.8272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 3 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 9 1 0.30 -0.02 0.15 0.42 0.02 0.17 0.21 -0.11 0.26 10 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 11 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 12 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 13 1 0.30 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 14 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 15 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 16 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 13 14 15 A A A Frequencies -- 1019.2488 1087.0116 1097.0761 Red. masses -- 1.2975 1.9491 1.2737 Frc consts -- 0.7942 1.3569 0.9032 IR Inten -- 3.4726 0.0000 38.2601 Raman Activ -- 0.0000 36.6459 0.0000 Depolar (P) -- 0.0845 0.1280 0.6942 Depolar (U) -- 0.1558 0.2269 0.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 3 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 4 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 5 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 6 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 7 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 9 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 10 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 11 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 12 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 13 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 14 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 15 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 16 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 16 17 18 A A A Frequencies -- 1107.5991 1135.2333 1137.5828 Red. masses -- 1.0523 1.7032 1.0262 Frc consts -- 0.7606 1.2932 0.7824 IR Inten -- 0.0001 4.3401 2.7821 Raman Activ -- 3.5690 0.0000 0.0000 Depolar (P) -- 0.7500 0.7478 0.1907 Depolar (U) -- 0.8571 0.8557 0.3203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.05 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 6 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 9 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 0.24 0.12 -0.05 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 11 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 12 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 13 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 15 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 16 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 1165.0529 1222.1065 1247.6531 Red. masses -- 1.2571 1.1711 1.2330 Frc consts -- 1.0053 1.0305 1.1308 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0334 12.7537 7.7041 Depolar (P) -- 0.6665 0.0876 0.7500 Depolar (U) -- 0.7999 0.1611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 3 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 6 1 0.40 0.20 0.00 0.03 0.02 -0.01 0.34 0.06 0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 9 1 -0.40 -0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.06 -0.09 10 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 11 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 13 1 -0.40 0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 14 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 15 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 16 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 22 23 24 A A A Frequencies -- 1267.4278 1367.7479 1391.4843 Red. masses -- 1.3420 1.4595 1.8702 Frc consts -- 1.2701 1.6087 2.1335 IR Inten -- 6.1881 2.9557 0.0000 Raman Activ -- 0.0003 0.0000 23.8965 Depolar (P) -- 0.7487 0.6103 0.2117 Depolar (U) -- 0.8563 0.7580 0.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 3 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 4 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 6 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 7 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 8 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 9 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 10 1 0.40 0.08 0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 11 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 12 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 13 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 14 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 15 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 16 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1411.7771 1414.3637 1575.1660 Red. masses -- 1.3662 1.9609 1.4009 Frc consts -- 1.6044 2.3112 2.0480 IR Inten -- 0.0000 1.1675 4.8998 Raman Activ -- 26.0940 0.0004 0.0000 Depolar (P) -- 0.7500 0.7498 0.3551 Depolar (U) -- 0.8571 0.8570 0.5241 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 9 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 10 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 13 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 16 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 28 29 30 A A A Frequencies -- 1605.9554 1677.6412 1679.4223 Red. masses -- 1.2446 1.4310 1.2228 Frc consts -- 1.8912 2.3730 2.0320 IR Inten -- 0.0000 0.2000 11.5340 Raman Activ -- 18.2767 0.0000 0.0008 Depolar (P) -- 0.7500 0.6059 0.7468 Depolar (U) -- 0.8571 0.7546 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 2 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 6 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 8 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 9 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 10 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.32 -0.05 11 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 12 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 13 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 14 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 15 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 16 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 31 32 33 A A A Frequencies -- 1680.6780 1731.7170 3298.9322 Red. masses -- 1.2182 2.5121 1.0603 Frc consts -- 2.0275 4.4385 6.7985 IR Inten -- 0.0005 0.0000 18.1512 Raman Activ -- 18.7754 3.2888 2.3879 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.04 -0.01 2 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.13 0.38 -0.20 3 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.06 0.01 0.32 4 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.25 6 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.08 -0.24 -0.12 7 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.18 8 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 -0.01 0.04 -0.01 9 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.13 -0.38 -0.20 10 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.06 -0.01 0.32 11 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 12 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 13 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.08 0.24 -0.12 14 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.03 0.01 0.18 15 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 16 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 34 35 36 A A A Frequencies -- 3299.4312 3303.7756 3305.7765 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7920 6.8377 6.8063 IR Inten -- 0.9233 0.0950 42.0767 Raman Activ -- 46.3004 149.6317 0.2934 Depolar (P) -- 0.7500 0.2652 0.3903 Depolar (U) -- 0.8571 0.4193 0.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 -0.08 -0.24 0.13 0.11 0.31 -0.16 0.10 0.29 -0.15 3 1 0.04 -0.01 -0.26 -0.04 0.01 0.25 -0.05 0.01 0.32 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.02 0.00 0.06 -0.14 0.00 0.36 0.01 0.00 -0.02 6 1 0.13 -0.38 -0.20 0.10 -0.28 -0.14 -0.11 0.32 0.17 7 1 -0.06 -0.02 0.37 -0.04 -0.01 0.22 0.06 0.02 -0.34 8 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 9 1 -0.08 0.24 0.13 -0.11 0.31 0.16 -0.10 0.30 0.16 10 1 0.04 0.01 -0.26 0.04 0.01 -0.25 0.05 0.01 -0.33 11 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 12 1 -0.02 0.00 0.06 0.14 0.00 -0.36 -0.01 0.00 0.02 13 1 0.13 0.38 -0.20 -0.10 -0.28 0.14 0.11 0.32 -0.17 14 1 -0.06 0.02 0.37 0.04 -0.01 -0.21 -0.06 0.02 0.34 15 6 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 16 6 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 37 38 39 A A A Frequencies -- 3316.7066 3319.2619 3372.1665 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0503 7.0348 7.4678 IR Inten -- 26.5080 0.0022 6.2798 Raman Activ -- 0.0018 319.2327 0.0889 Depolar (P) -- 0.6414 0.1424 0.5826 Depolar (U) -- 0.7815 0.2494 0.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 3 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.37 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.35 8 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 9 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 10 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.37 11 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 13 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 14 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.35 15 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 16 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 40 41 42 A A A Frequencies -- 3377.8148 3378.1609 3382.6959 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4925 7.4874 7.4981 IR Inten -- 0.0037 0.0420 43.2800 Raman Activ -- 124.8440 93.3136 0.0830 Depolar (P) -- 0.6424 0.7497 0.7497 Depolar (U) -- 0.7823 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.10 0.29 -0.14 0.09 0.27 -0.13 -0.09 -0.26 0.13 3 1 0.06 -0.03 -0.35 0.05 -0.03 -0.37 -0.05 0.03 0.35 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 1 0.09 -0.28 -0.13 -0.10 0.28 0.14 -0.09 0.28 0.13 7 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.37 8 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 0.01 -0.02 -0.04 9 1 -0.09 0.26 0.13 0.10 -0.30 -0.14 -0.09 0.26 0.13 10 1 -0.05 -0.03 0.32 0.06 0.03 -0.40 -0.05 -0.03 0.35 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 13 1 -0.10 -0.30 0.15 -0.09 -0.26 0.12 -0.09 -0.28 0.13 14 1 -0.06 0.03 0.37 -0.05 0.02 0.35 -0.06 0.03 0.37 15 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 16 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15791 447.33988 730.15742 X 0.99990 0.00017 -0.01383 Y -0.00017 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19362 0.11862 Rotational constants (GHZ): 4.59037 4.03438 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.0 (Joules/Mol) 95.77031 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.72 569.98 603.32 607.26 715.15 (Kelvin) 760.00 827.22 1260.73 1261.35 1302.75 1308.95 1466.47 1563.97 1578.45 1593.59 1633.35 1636.73 1676.25 1758.34 1795.09 1823.54 1967.88 2002.03 2031.23 2034.95 2266.31 2310.61 2413.75 2416.31 2418.12 2491.55 4746.42 4747.14 4753.39 4756.27 4772.00 4775.67 4851.79 4859.92 4860.41 4866.94 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.355 14.884 7.775 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 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 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815345D-57 -57.088659 -131.451494 Total V=0 0.129237D+14 13.111386 30.190081 Vib (Bot) 0.217464D-69 -69.662613 -160.404094 Vib (Bot) 1 0.947231D+00 -0.023544 -0.054212 Vib (Bot) 2 0.451175D+00 -0.345655 -0.795900 Vib (Bot) 3 0.418958D+00 -0.377829 -0.869984 Vib (Bot) 4 0.415364D+00 -0.381571 -0.878601 Vib (Bot) 5 0.331514D+00 -0.479498 -1.104084 Vib (Bot) 6 0.303266D+00 -0.518176 -1.193145 Vib (Bot) 7 0.266379D+00 -0.574500 -1.322836 Vib (V=0) 0.344692D+01 0.537431 1.237481 Vib (V=0) 1 0.157110D+01 0.196203 0.451774 Vib (V=0) 2 0.117347D+01 0.069471 0.159963 Vib (V=0) 3 0.115232D+01 0.061574 0.141780 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109992D+01 0.041360 0.095236 Vib (V=0) 6 0.108478D+01 0.035343 0.081379 Vib (V=0) 7 0.106653D+01 0.027974 0.064412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108157 11.761966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067743 -0.000039662 -0.000071952 2 1 0.000007650 0.000015400 -0.000009533 3 1 0.000001542 -0.000006108 0.000037654 4 6 -0.000020166 0.000050470 -0.000015910 5 1 -0.000004884 0.000013718 -0.000006337 6 1 0.000001466 0.000006388 -0.000006512 7 1 -0.000006138 0.000052792 0.000006326 8 6 0.000038110 0.000070700 0.000060489 9 1 0.000012773 -0.000013502 0.000007628 10 1 -0.000002024 0.000001928 -0.000030095 11 6 0.000003100 -0.000059159 0.000020305 12 1 0.000001110 -0.000017098 0.000008049 13 1 0.000001523 -0.000009419 0.000004355 14 1 0.000004435 -0.000050018 -0.000005554 15 6 -0.000064248 0.000078809 -0.000053477 16 6 -0.000041991 -0.000095239 0.000054563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095239 RMS 0.000036791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066836 RMS 0.000026637 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 --- -0.07763 0.01124 0.01357 0.01442 0.01456 Eigenvalues --- 0.01864 0.02169 0.02469 0.03876 0.04172 Eigenvalues --- 0.04981 0.06054 0.06525 0.08927 0.11067 Eigenvalues --- 0.11769 0.11963 0.13370 0.13391 0.15859 Eigenvalues --- 0.15890 0.15989 0.16222 0.17589 0.22339 Eigenvalues --- 0.23805 0.25551 0.30055 0.34519 0.36467 Eigenvalues --- 0.38600 0.39067 0.39318 0.39335 0.39343 Eigenvalues --- 0.39442 0.39584 0.40093 0.44886 0.51223 Eigenvalues --- 0.52772 0.593501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R3 R18 R11 1 0.53109 -0.53069 -0.16053 -0.16053 0.16050 R20 D11 D3 D8 D16 1 0.16050 -0.14017 -0.14016 -0.14014 -0.14013 Angle between quadratic step and forces= 58.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057443 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R2 2.03013 -0.00005 0.00000 -0.00011 -0.00011 2.03002 R3 2.62558 -0.00005 0.00000 -0.00025 -0.00025 2.62534 R4 3.81683 -0.00003 0.00000 0.00123 0.00123 3.81806 R5 4.51953 0.00005 0.00000 0.00117 0.00117 4.52070 R6 4.51951 0.00006 0.00000 0.00119 0.00119 4.52070 R7 5.24834 -0.00005 0.00000 -0.00081 -0.00081 5.24753 R8 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R9 5.24821 -0.00004 0.00000 -0.00068 -0.00068 5.24753 R10 5.24763 0.00000 0.00000 -0.00010 -0.00010 5.24753 R11 2.62550 -0.00007 0.00000 -0.00016 -0.00016 2.62534 R12 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R13 5.24774 0.00001 0.00000 -0.00021 -0.00021 5.24753 R14 4.52119 -0.00003 0.00000 -0.00049 -0.00049 4.52070 R15 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R16 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R17 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R18 2.62558 -0.00004 0.00000 -0.00024 -0.00024 2.62534 R19 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R20 2.62550 -0.00007 0.00000 -0.00016 -0.00016 2.62534 R21 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R22 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R23 4.52109 -0.00002 0.00000 -0.00038 -0.00038 4.52070 R24 3.81734 0.00005 0.00000 0.00072 0.00072 3.81806 A1 1.98643 -0.00002 0.00000 0.00008 0.00008 1.98651 A2 2.07691 0.00000 0.00000 0.00017 0.00017 2.07707 A3 2.07458 0.00003 0.00000 0.00016 0.00016 2.07474 A4 2.06280 0.00001 0.00000 0.00002 0.00002 2.06283 A5 2.10316 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A6 2.06276 0.00000 0.00000 0.00006 0.00006 2.06283 A7 1.98640 -0.00002 0.00000 0.00012 0.00012 1.98651 A8 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A9 2.07457 0.00003 0.00000 0.00017 0.00017 2.07474 A10 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A11 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A12 2.06278 0.00000 0.00000 0.00004 0.00004 2.06283 A13 2.07685 0.00001 0.00000 0.00022 0.00022 2.07707 A14 2.07467 0.00001 0.00000 0.00008 0.00008 2.07474 A15 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A16 2.07684 0.00001 0.00000 0.00023 0.00023 2.07707 A17 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A18 1.98644 -0.00001 0.00000 0.00007 0.00007 1.98651 D1 -0.31567 0.00001 0.00000 0.00011 0.00011 -0.31556 D2 -3.10255 0.00002 0.00000 -0.00014 -0.00014 -3.10268 D3 -2.87037 0.00000 0.00000 -0.00067 -0.00067 -2.87103 D4 0.62594 0.00001 0.00000 -0.00091 -0.00091 0.62503 D5 3.10257 -0.00001 0.00000 0.00011 0.00011 3.10268 D6 -0.62593 0.00003 0.00000 0.00090 0.00090 -0.62503 D7 0.31569 0.00000 0.00000 -0.00013 -0.00013 0.31556 D8 2.87037 0.00003 0.00000 0.00066 0.00066 2.87103 D9 -0.31568 0.00001 0.00000 0.00011 0.00011 -0.31557 D10 -3.10258 0.00002 0.00000 -0.00010 -0.00010 -3.10268 D11 -2.87025 -0.00001 0.00000 -0.00079 -0.00079 -2.87103 D12 0.62603 0.00000 0.00000 -0.00100 -0.00100 0.62503 D13 3.10259 -0.00001 0.00000 0.00009 0.00009 3.10268 D14 -0.62594 0.00002 0.00000 0.00091 0.00091 -0.62503 D15 0.31568 0.00000 0.00000 -0.00011 -0.00011 0.31556 D16 2.87034 0.00003 0.00000 0.00070 0.00070 2.87103 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-1.867239D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3916 -DE/DX = 0.0001 ! ! R6 R(3,8) 2.3916 -DE/DX = 0.0001 ! ! R7 R(3,11) 2.7773 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,10) 2.7772 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7769 -DE/DX = 0.0 ! ! R11 R(4,16) 1.3894 -DE/DX = -0.0001 ! ! R12 R(6,16) 1.076 -DE/DX = 0.0 ! ! R13 R(7,11) 2.777 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3925 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.076 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R18 R(8,11) 1.3894 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R20 R(11,15) 1.3894 -DE/DX = -0.0001 ! ! R21 R(13,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,16) 2.3925 -DE/DX = 0.0 ! ! R24 R(15,16) 2.0201 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.998 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8649 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.19 -DE/DX = 0.0 ! ! A5 A(1,4,16) 120.502 -DE/DX = 0.0 ! ! A6 A(5,4,16) 118.1877 -DE/DX = 0.0 ! ! A7 A(9,8,10) 113.8122 -DE/DX = 0.0 ! ! A8 A(9,8,11) 118.9972 -DE/DX = 0.0 ! ! A9 A(10,8,11) 118.8642 -DE/DX = 0.0 ! ! A10 A(8,11,12) 118.1917 -DE/DX = 0.0 ! ! A11 A(8,11,15) 120.4996 -DE/DX = 0.0 ! ! A12 A(12,11,15) 118.1889 -DE/DX = 0.0 ! ! A13 A(11,15,13) 118.9949 -DE/DX = 0.0 ! ! A14 A(11,15,14) 118.8697 -DE/DX = 0.0 ! ! A15 A(13,15,14) 113.8117 -DE/DX = 0.0 ! ! A16 A(4,16,6) 118.9944 -DE/DX = 0.0 ! ! A17 A(4,16,7) 118.8675 -DE/DX = 0.0 ! ! A18 A(6,16,7) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0867 -DE/DX = 0.0 ! ! D2 D(2,1,4,16) -177.7629 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.46 -DE/DX = 0.0 ! ! D4 D(3,1,4,16) 35.8639 -DE/DX = 0.0 ! ! D5 D(1,4,16,6) 177.7644 -DE/DX = 0.0 ! ! D6 D(1,4,16,7) -35.8633 -DE/DX = 0.0 ! ! D7 D(5,4,16,6) 18.0878 -DE/DX = 0.0 ! ! D8 D(5,4,16,7) 164.4601 -DE/DX = 0.0 ! ! D9 D(9,8,11,12) -18.087 -DE/DX = 0.0 ! ! D10 D(9,8,11,15) -177.7647 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) -164.4531 -DE/DX = 0.0 ! ! D12 D(10,8,11,15) 35.8691 -DE/DX = 0.0 ! ! D13 D(8,11,15,13) 177.7653 -DE/DX = 0.0 ! ! D14 D(8,11,15,14) -35.8636 -DE/DX = 0.0 ! ! D15 D(12,11,15,13) 18.0871 -DE/DX = 0.0 ! ! D16 D(12,11,15,14) 164.4582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-09|Freq|RHF|3-21G|C6H10|NM607|10-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair freque ncy analysis and optimization||0,1|C,-0.2335899829,1.2337056755,0.5974 407505|H,-1.0819631553,0.8669567241,1.1484173294|H,-0.339621986,1.1504 487757,-0.4683679417|C,1.0332373562,1.1191897257,1.1564268616|H,1.1076 621281,0.9487670878,2.2160958922|H,3.1096108201,1.5542646434,0.9647157 145|H,2.1807639307,1.5637753172,-0.5787957454|C,-0.5555847984,3.224908 9784,0.702025107|H,-1.5200186411,3.2943704355,0.2299414842|H,-0.592088 7889,3.2848106443,1.7740244242|C,0.5565104275,3.7296701279,0.039545420 2|H,0.4828006907,3.900302983,-1.0201407603|H,2.6716009133,3.9820778015 ,0.048961667|H,1.928335001,3.6981979931,1.66517637|C,1.8229311534,3.61 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 19:37:27 2009.