Entering Link 1 = C:\G09W\l1.exe PID= 3540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Module3\boat_IRC_part1.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18535 0.79391 0.20707 C -0.03385 1.40945 -0.43786 C -1.15737 1.65976 0.19827 C -1.15737 -1.65976 0.19827 C -0.03385 -1.40945 -0.43786 C 1.18535 -0.79391 0.20707 H 2.07799 1.14336 -0.2975 H 0.03129 1.6024 -1.49421 H 0.03129 -1.6024 -1.49421 H 1.24865 -1.12837 1.2353 H 2.07799 -1.14336 -0.2975 H 1.24865 1.12836 1.2353 H -2.01667 2.05985 -0.30426 H -1.27106 1.46004 1.24799 H -1.27106 -1.46004 1.24799 H -2.01667 -2.05985 -0.30426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 estimate D2E/DX2 ! ! R2 R(1,6) 1.5878 estimate D2E/DX2 ! ! R3 R(1,7) 1.0833 estimate D2E/DX2 ! ! R4 R(1,12) 1.0831 estimate D2E/DX2 ! ! R5 R(2,3) 1.3151 estimate D2E/DX2 ! ! R6 R(2,8) 1.0758 estimate D2E/DX2 ! ! R7 R(3,4) 3.3195 estimate D2E/DX2 ! ! R8 R(3,13) 1.0729 estimate D2E/DX2 ! ! R9 R(3,14) 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3151 estimate D2E/DX2 ! ! R11 R(4,15) 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0729 estimate D2E/DX2 ! ! R13 R(5,6) 1.5104 estimate D2E/DX2 ! ! R14 R(5,9) 1.0758 estimate D2E/DX2 ! ! R15 R(6,10) 1.0831 estimate D2E/DX2 ! ! R16 R(6,11) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.0504 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5606 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.0676 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.8195 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.9865 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.1219 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.099 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.3266 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.508 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.0282 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.9145 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.8379 estimate D2E/DX2 ! ! A13 A(4,3,13) 111.896 estimate D2E/DX2 ! ! A14 A(4,3,14) 79.2891 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.2406 estimate D2E/DX2 ! ! A16 A(3,4,5) 79.0282 estimate D2E/DX2 ! ! A17 A(3,4,15) 79.2891 estimate D2E/DX2 ! ! A18 A(3,4,16) 111.896 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.8379 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.9145 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.2406 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.0989 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.508 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.3266 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.0504 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.9867 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.8194 estimate D2E/DX2 ! ! A28 A(5,6,10) 109.0675 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.5606 estimate D2E/DX2 ! ! A30 A(10,6,11) 107.1218 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 87.1081 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.9033 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -150.6525 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 32.3361 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -33.6914 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 149.2972 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.4001 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 122.6452 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.6452 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.9547 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.4001 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.9547 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -68.2803 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -177.3533 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 1.6463 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 108.6417 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -0.4313 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 178.5683 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 125.6998 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.1617 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.1617 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -114.1385 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -125.6998 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 114.1385 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 68.2803 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -108.6416 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -1.6463 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -178.5682 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 177.3533 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 0.4313 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -87.1081 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 33.6916 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 150.6526 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.9032 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -149.2971 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -32.3361 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185354 0.793905 0.207066 2 6 0 -0.033851 1.409451 -0.437858 3 6 0 -1.157366 1.659756 0.198274 4 6 0 -1.157366 -1.659756 0.198274 5 6 0 -0.033851 -1.409450 -0.437858 6 6 0 1.185354 -0.793905 0.207066 7 1 0 2.077990 1.143358 -0.297496 8 1 0 0.031292 1.602404 -1.494211 9 1 0 0.031292 -1.602403 -1.494211 10 1 0 1.248650 -1.128367 1.235301 11 1 0 2.077990 -1.143357 -0.297496 12 1 0 1.248650 1.128363 1.235300 13 1 0 -2.016672 2.059848 -0.304263 14 1 0 -1.271056 1.460042 1.247990 15 1 0 -1.271056 -1.460042 1.247990 16 1 0 -2.016672 -2.059849 -0.304263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510392 0.000000 3 C 2.497621 1.315143 0.000000 4 C 3.392472 3.329711 3.319512 0.000000 5 C 2.599454 2.818901 3.329711 1.315144 0.000000 6 C 1.587810 2.599455 3.392472 2.497621 1.510392 7 H 1.083281 2.133162 3.313605 4.309381 3.316082 8 H 2.209044 1.075805 2.068985 3.862525 3.192396 9 H 3.157292 3.192395 3.862524 2.068986 1.075805 10 H 2.180918 3.299210 3.825960 2.673333 2.126799 11 H 2.191886 3.316082 4.309380 3.313606 2.133162 12 H 1.083113 2.126799 2.673334 3.825956 3.299206 13 H 3.480954 2.091039 1.072858 3.850507 3.998182 14 H 2.749766 2.091726 1.074577 3.293626 3.550598 15 H 3.492528 3.550598 3.293626 1.074577 2.091727 16 H 4.319530 3.998182 3.850507 1.072858 2.091039 6 7 8 9 10 6 C 0.000000 7 H 2.191887 0.000000 8 H 3.157294 2.414917 0.000000 9 H 2.209044 3.627713 3.204807 0.000000 10 H 1.083115 2.863216 4.048371 3.026038 0.000000 11 H 1.083281 2.286715 3.627714 2.414917 1.742841 12 H 2.180914 1.742840 3.026038 4.048366 2.256730 13 H 4.319530 4.195981 2.412340 4.361446 4.816358 14 H 3.492528 3.702016 3.039086 4.312116 3.612332 15 H 2.749766 4.514679 4.312117 3.039086 2.541473 16 H 3.480954 5.198734 4.361448 2.412341 3.728302 11 12 13 14 15 11 H 0.000000 12 H 2.863211 0.000000 13 H 5.198733 3.728303 0.000000 14 H 4.514678 2.541474 1.823513 0.000000 15 H 3.702016 3.612329 3.918554 2.920085 0.000000 16 H 4.195981 4.816354 4.119697 3.918554 1.823513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793905 1.184670 -0.193648 2 6 0 1.409451 -0.037281 0.446059 3 6 0 1.659756 -1.158067 -0.194868 4 6 0 -1.659756 -1.158067 -0.194868 5 6 0 -1.409450 -0.037280 0.446060 6 6 0 -0.793905 1.184670 -0.193648 7 1 0 1.143358 2.075141 0.314724 8 1 0 1.602405 0.023347 1.502681 9 1 0 -1.602402 0.023347 1.502682 10 1 0 -1.128368 1.252359 -1.221602 11 1 0 -1.143357 2.075141 0.314724 12 1 0 1.128362 1.252359 -1.221602 13 1 0 2.059848 -2.019512 0.303991 14 1 0 1.460042 -1.267269 -1.245061 15 1 0 -1.460043 -1.267270 -1.245060 16 1 0 -2.059849 -2.019512 0.303992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7296444 2.9764049 2.0939800 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 223.3791498105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677263809 A.U. after 11 cycles Convg = 0.7000D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16769 -11.16739 -11.16577 -11.16492 -11.15126 Alpha occ. eigenvalues -- -11.15099 -1.09350 -1.04210 -0.97081 -0.86861 Alpha occ. eigenvalues -- -0.76786 -0.72934 -0.66097 -0.62473 -0.60902 Alpha occ. eigenvalues -- -0.56016 -0.55880 -0.54261 -0.48859 -0.47651 Alpha occ. eigenvalues -- -0.45536 -0.36378 -0.34273 Alpha virt. eigenvalues -- 0.17463 0.20562 0.26406 0.28258 0.31077 Alpha virt. eigenvalues -- 0.32444 0.33696 0.35176 0.36260 0.37536 Alpha virt. eigenvalues -- 0.40631 0.42998 0.46753 0.47272 0.57434 Alpha virt. eigenvalues -- 0.57826 0.62597 0.82739 0.91282 0.92999 Alpha virt. eigenvalues -- 0.92999 0.99821 1.01025 1.04774 1.06777 Alpha virt. eigenvalues -- 1.08011 1.10534 1.12000 1.12138 1.16090 Alpha virt. eigenvalues -- 1.20467 1.21203 1.25383 1.30961 1.32641 Alpha virt. eigenvalues -- 1.34422 1.35652 1.37804 1.37820 1.42037 Alpha virt. eigenvalues -- 1.42480 1.46749 1.58650 1.66342 1.72010 Alpha virt. eigenvalues -- 1.80088 1.91698 1.94396 2.13078 2.37045 Alpha virt. eigenvalues -- 2.63591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446101 0.280858 -0.087295 -0.000511 -0.067783 0.218787 2 C 0.280858 5.279439 0.542255 -0.001228 -0.028289 -0.067783 3 C -0.087295 0.542255 5.189371 -0.002077 -0.001228 -0.000511 4 C -0.000511 -0.001228 -0.002077 5.189371 0.542255 -0.087295 5 C -0.067783 -0.028289 -0.001228 0.542255 5.279439 0.280858 6 C 0.218787 -0.067783 -0.000511 -0.087295 0.280858 5.446101 7 H 0.388521 -0.044675 0.002808 -0.000006 0.002752 -0.041808 8 H -0.038979 0.402971 -0.042403 -0.000020 0.000174 0.001416 9 H 0.001416 0.000174 -0.000020 -0.042403 0.402971 -0.038979 10 H -0.039930 0.002694 0.000091 -0.000110 -0.049577 0.392928 11 H -0.041809 0.002752 -0.000006 0.002808 -0.044674 0.388521 12 H 0.392928 -0.049577 -0.000110 0.000091 0.002694 -0.039931 13 H 0.002599 -0.050158 0.396653 0.000097 0.000075 -0.000078 14 H -0.001836 -0.055332 0.400840 -0.000051 0.000177 0.000077 15 H 0.000077 0.000177 -0.000051 0.400840 -0.055332 -0.001836 16 H -0.000078 0.000075 0.000097 0.396653 -0.050158 0.002599 7 8 9 10 11 12 1 C 0.388521 -0.038979 0.001416 -0.039930 -0.041809 0.392928 2 C -0.044675 0.402971 0.000174 0.002694 0.002752 -0.049577 3 C 0.002808 -0.042403 -0.000020 0.000091 -0.000006 -0.000110 4 C -0.000006 -0.000020 -0.042403 -0.000110 0.002808 0.000091 5 C 0.002752 0.000174 0.402971 -0.049577 -0.044674 0.002694 6 C -0.041808 0.001416 -0.038979 0.392928 0.388521 -0.039931 7 H 0.502761 -0.002144 -0.000008 0.001927 -0.003595 -0.024610 8 H -0.002144 0.459119 0.000070 -0.000032 -0.000008 0.002174 9 H -0.000008 0.000070 0.459119 0.002174 -0.002144 -0.000032 10 H 0.001927 -0.000032 0.002174 0.492377 -0.024610 -0.004867 11 H -0.003595 -0.000008 -0.002144 -0.024610 0.502761 0.001927 12 H -0.024610 0.002174 -0.000032 -0.004867 0.001927 0.492377 13 H -0.000057 -0.002205 0.000001 0.000001 0.000001 0.000027 14 H 0.000035 0.002336 0.000005 -0.000007 -0.000001 0.001773 15 H -0.000001 0.000005 0.002336 0.001773 0.000035 -0.000007 16 H 0.000001 0.000001 -0.002205 0.000027 -0.000057 0.000001 13 14 15 16 1 C 0.002599 -0.001836 0.000077 -0.000078 2 C -0.050158 -0.055332 0.000177 0.000075 3 C 0.396653 0.400840 -0.000051 0.000097 4 C 0.000097 -0.000051 0.400840 0.396653 5 C 0.000075 0.000177 -0.055332 -0.050158 6 C -0.000078 0.000077 -0.001836 0.002599 7 H -0.000057 0.000035 -0.000001 0.000001 8 H -0.002205 0.002336 0.000005 0.000001 9 H 0.000001 0.000005 0.002336 -0.002205 10 H 0.000001 -0.000007 0.001773 0.000027 11 H 0.000001 -0.000001 0.000035 -0.000057 12 H 0.000027 0.001773 -0.000007 0.000001 13 H 0.468588 -0.022256 -0.000006 -0.000004 14 H -0.022256 0.475512 0.000394 -0.000006 15 H -0.000006 0.000394 0.475512 -0.022256 16 H -0.000004 -0.000006 -0.022256 0.468588 Mulliken atomic charges: 1 1 C -0.453065 2 C -0.214353 3 C -0.398414 4 C -0.398414 5 C -0.214353 6 C -0.453064 7 H 0.218099 8 H 0.217527 9 H 0.217527 10 H 0.225141 11 H 0.218099 12 H 0.225142 13 H 0.206723 14 H 0.198341 15 H 0.198341 16 H 0.206723 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009824 2 C 0.003174 3 C 0.006650 4 C 0.006650 5 C 0.003174 6 C -0.009824 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 650.2670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3018 Z= 0.0774 Tot= 0.3115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9557 YY= -37.0589 ZZ= -36.4162 XY= 0.0000 XZ= 0.0000 YZ= 0.6030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1454 YY= 1.7514 ZZ= 2.3940 XY= 0.0000 XZ= 0.0000 YZ= 0.6030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9172 ZZZ= -0.3299 XYY= 0.0000 XXY= -2.4320 XXZ= 3.2107 XZZ= 0.0000 YZZ= -0.3066 YYZ= 0.7056 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.0073 YYYY= -301.6085 ZZZZ= -92.3693 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4872 ZZZX= 0.0000 ZZZY= 1.3947 XXYY= -122.3961 XXZZ= -92.3952 YYZZ= -67.1953 XXYZ= -2.2154 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.233791498105D+02 E-N=-9.851474300062D+02 KE= 2.312816201494D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643216 0.000209197 0.000185218 2 6 -0.000580858 0.000126487 -0.000110537 3 6 0.001479832 0.003991635 0.000003391 4 6 0.001480349 -0.003991507 0.000003033 5 6 -0.000581301 -0.000126508 -0.000110344 6 6 -0.000643242 -0.000210006 0.000186065 7 1 -0.000048144 -0.000047530 0.000080269 8 1 -0.000096526 -0.000286167 -0.000115277 9 1 -0.000096605 0.000286078 -0.000115281 10 1 -0.000101913 -0.000017492 0.000052801 11 1 -0.000048039 0.000047306 0.000080146 12 1 -0.000101922 0.000018540 0.000054125 13 1 -0.000161465 0.000592302 -0.000152381 14 1 0.000152249 0.000671959 0.000055576 15 1 0.000152285 -0.000672003 0.000055598 16 1 -0.000161485 -0.000592293 -0.000152403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991635 RMS 0.000912604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005017425 RMS 0.000657751 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00381 0.01371 0.01604 0.01976 0.02237 Eigenvalues --- 0.02781 0.03280 0.04111 0.04217 0.05354 Eigenvalues --- 0.05603 0.06120 0.06310 0.06498 0.06984 Eigenvalues --- 0.07658 0.08779 0.09520 0.09544 0.10112 Eigenvalues --- 0.11715 0.12883 0.14419 0.15976 0.15978 Eigenvalues --- 0.19109 0.19709 0.24197 0.29413 0.30973 Eigenvalues --- 0.35601 0.35601 0.35621 0.35621 0.36506 Eigenvalues --- 0.36506 0.36658 0.36658 0.36871 0.36871 Eigenvalues --- 0.59148 0.62903 RFO step: Lambda=-1.32228943D-03 EMin= 3.80632976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183826 RMS(Int)= 0.00221217 Iteration 2 RMS(Cart)= 0.00314085 RMS(Int)= 0.00007951 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00007950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85423 -0.00047 0.00000 0.00106 0.00112 2.85535 R2 3.00053 0.00026 0.00000 0.00900 0.00915 3.00967 R3 2.04710 -0.00009 0.00000 -0.00026 -0.00026 2.04685 R4 2.04679 0.00005 0.00000 0.00014 0.00014 2.04693 R5 2.48526 -0.00126 0.00000 -0.00139 -0.00136 2.48390 R6 2.03298 0.00006 0.00000 0.00015 0.00015 2.03313 R7 6.27297 0.00502 0.00000 0.22160 0.22145 6.49442 R8 2.02741 0.00042 0.00000 0.00114 0.00114 2.02855 R9 2.03066 -0.00009 0.00000 -0.00024 -0.00024 2.03042 R10 2.48526 -0.00126 0.00000 -0.00139 -0.00136 2.48390 R11 2.03066 -0.00009 0.00000 -0.00024 -0.00024 2.03042 R12 2.02741 0.00042 0.00000 0.00114 0.00114 2.02855 R13 2.85423 -0.00047 0.00000 0.00106 0.00112 2.85535 R14 2.03298 0.00006 0.00000 0.00015 0.00015 2.03313 R15 2.04679 0.00005 0.00000 0.00014 0.00014 2.04693 R16 2.04710 -0.00009 0.00000 -0.00026 -0.00026 2.04685 A1 1.99056 0.00051 0.00000 0.01807 0.01809 2.00864 A2 1.91219 -0.00008 0.00000 -0.00445 -0.00444 1.90775 A3 1.90359 -0.00024 0.00000 -0.00383 -0.00388 1.89971 A4 1.89926 -0.00057 0.00000 -0.00614 -0.00623 1.89303 A5 1.88472 0.00028 0.00000 -0.00198 -0.00193 1.88279 A6 1.86963 0.00008 0.00000 -0.00281 -0.00283 1.86680 A7 2.16594 -0.00072 0.00000 -0.00538 -0.00524 2.16070 A8 2.03028 0.00033 0.00000 0.00247 0.00238 2.03266 A9 2.08581 0.00039 0.00000 0.00266 0.00259 2.08840 A10 1.37930 -0.00061 0.00000 -0.02419 -0.02425 1.35505 A11 2.12781 0.00007 0.00000 0.00055 0.00060 2.12841 A12 2.12647 -0.00001 0.00000 -0.00153 -0.00153 2.12495 A13 1.95295 0.00061 0.00000 0.00907 0.00917 1.96212 A14 1.38386 0.00049 0.00000 0.00996 0.00988 1.39373 A15 2.02878 -0.00006 0.00000 0.00086 0.00079 2.02957 A16 1.37930 -0.00061 0.00000 -0.02419 -0.02425 1.35505 A17 1.38386 0.00049 0.00000 0.00996 0.00988 1.39373 A18 1.95295 0.00061 0.00000 0.00907 0.00917 1.96212 A19 2.12647 -0.00001 0.00000 -0.00153 -0.00153 2.12495 A20 2.12781 0.00007 0.00000 0.00055 0.00060 2.12841 A21 2.02878 -0.00006 0.00000 0.00086 0.00079 2.02957 A22 2.16594 -0.00072 0.00000 -0.00538 -0.00524 2.16070 A23 2.08581 0.00039 0.00000 0.00266 0.00259 2.08840 A24 2.03028 0.00033 0.00000 0.00247 0.00238 2.03266 A25 1.99055 0.00051 0.00000 0.01807 0.01809 2.00864 A26 1.88472 0.00028 0.00000 -0.00198 -0.00193 1.88279 A27 1.89926 -0.00057 0.00000 -0.00614 -0.00623 1.89303 A28 1.90359 -0.00024 0.00000 -0.00383 -0.00387 1.89971 A29 1.91219 -0.00008 0.00000 -0.00445 -0.00444 1.90775 A30 1.86963 0.00008 0.00000 -0.00281 -0.00283 1.86679 D1 1.52032 0.00077 0.00000 0.02138 0.02153 1.54185 D2 -1.56911 0.00071 0.00000 0.02690 0.02706 -1.54204 D3 -2.62938 0.00033 0.00000 0.02273 0.02276 -2.60662 D4 0.56437 0.00027 0.00000 0.02825 0.02830 0.59267 D5 -0.58803 0.00025 0.00000 0.01462 0.01466 -0.57336 D6 2.60573 0.00018 0.00000 0.02014 0.02020 2.62593 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11883 -0.00024 0.00000 -0.00549 -0.00556 -2.12439 D9 2.14056 -0.00018 0.00000 0.00213 0.00205 2.14261 D10 -2.14056 0.00018 0.00000 -0.00213 -0.00205 -2.14261 D11 2.02379 -0.00005 0.00000 -0.00761 -0.00761 2.01618 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11883 0.00024 0.00000 0.00549 0.00556 2.12439 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02379 0.00005 0.00000 0.00761 0.00761 -2.01618 D16 -1.19172 0.00018 0.00000 0.00576 0.00599 -1.18573 D17 -3.09540 -0.00018 0.00000 0.00939 0.00944 -3.08595 D18 0.02873 0.00035 0.00000 0.00121 0.00125 0.02998 D19 1.89616 0.00024 0.00000 0.00006 0.00027 1.89642 D20 -0.00753 -0.00011 0.00000 0.00369 0.00372 -0.00380 D21 3.11660 0.00042 0.00000 -0.00449 -0.00447 3.11213 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.19388 0.00004 0.00000 0.00362 0.00363 2.19750 D24 -2.09722 0.00013 0.00000 0.00784 0.00790 -2.08932 D25 2.09722 -0.00013 0.00000 -0.00784 -0.00790 2.08931 D26 -1.99209 -0.00009 0.00000 -0.00422 -0.00428 -1.99637 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.19388 -0.00004 0.00000 -0.00362 -0.00363 -2.19750 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99209 0.00009 0.00000 0.00422 0.00428 1.99637 D31 1.19172 -0.00018 0.00000 -0.00576 -0.00599 1.18573 D32 -1.89615 -0.00024 0.00000 -0.00006 -0.00027 -1.89642 D33 -0.02873 -0.00035 0.00000 -0.00121 -0.00125 -0.02998 D34 -3.11660 -0.00042 0.00000 0.00449 0.00447 -3.11213 D35 3.09540 0.00018 0.00000 -0.00939 -0.00944 3.08595 D36 0.00753 0.00011 0.00000 -0.00369 -0.00372 0.00380 D37 -1.52032 -0.00077 0.00000 -0.02138 -0.02153 -1.54185 D38 0.58803 -0.00025 0.00000 -0.01462 -0.01467 0.57336 D39 2.62938 -0.00033 0.00000 -0.02273 -0.02277 2.60662 D40 1.56911 -0.00071 0.00000 -0.02690 -0.02706 1.54204 D41 -2.60573 -0.00018 0.00000 -0.02014 -0.02020 -2.62593 D42 -0.56437 -0.00027 0.00000 -0.02825 -0.02830 -0.59267 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.130495 0.001800 NO RMS Displacement 0.034837 0.001200 NO Predicted change in Energy=-6.991137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171069 0.796325 0.206023 2 6 0 -0.034086 1.436967 -0.442245 3 6 0 -1.146307 1.718350 0.199238 4 6 0 -1.146307 -1.718350 0.199238 5 6 0 -0.034087 -1.436967 -0.442246 6 6 0 1.171069 -0.796326 0.206022 7 1 0 2.069988 1.139341 -0.291458 8 1 0 0.029262 1.615167 -1.501378 9 1 0 0.029261 -1.615166 -1.501379 10 1 0 1.232968 -1.128821 1.235057 11 1 0 2.069988 -1.139342 -0.291459 12 1 0 1.232969 1.128821 1.235057 13 1 0 -2.002919 2.127785 -0.301657 14 1 0 -1.255633 1.529096 1.251226 15 1 0 -1.255632 -1.529097 1.251225 16 1 0 -2.002919 -2.127786 -0.301657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510984 0.000000 3 C 2.494074 1.314424 0.000000 4 C 3.419630 3.406547 3.436700 0.000000 5 C 2.619208 2.873934 3.406546 1.314424 0.000000 6 C 1.592651 2.619207 3.419630 2.494074 1.510985 7 H 1.083144 2.130363 3.304631 4.330327 3.329750 8 H 2.211209 1.075886 2.069952 3.922549 3.231299 9 H 3.167687 3.231299 3.922548 2.069952 1.075886 10 H 2.183788 3.316932 3.852305 2.661093 2.124553 11 H 2.191427 3.329750 4.330328 3.304631 2.130363 12 H 1.083188 2.124553 2.661093 3.852306 3.316933 13 H 3.479185 2.091243 1.073461 3.972082 4.074742 14 H 2.741949 2.090097 1.074452 3.415339 3.627334 15 H 3.519790 3.627334 3.415339 1.074452 2.090097 16 H 4.345385 4.074743 3.972082 1.073461 2.091243 6 7 8 9 10 6 C 0.000000 7 H 2.191426 0.000000 8 H 3.167686 2.419686 0.000000 9 H 2.211209 3.635352 3.230333 0.000000 10 H 1.083188 2.859268 4.057888 3.028782 0.000000 11 H 1.083144 2.278684 3.635352 2.419687 1.740966 12 H 2.183789 1.740966 3.028782 4.057889 2.257643 13 H 4.345385 4.191145 2.414926 4.424791 4.841275 14 H 3.519790 3.686670 3.038945 4.371975 3.641143 15 H 2.741949 4.534334 4.371976 3.038945 2.520638 16 H 3.479185 5.221379 4.424792 2.414926 3.718923 11 12 13 14 15 11 H 0.000000 12 H 2.859269 0.000000 13 H 5.221379 3.718923 0.000000 14 H 4.534335 2.520638 1.824365 0.000000 15 H 3.686669 3.641144 4.042607 3.058194 0.000000 16 H 4.191145 4.841276 4.255571 4.042607 1.824365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796326 1.171036 -0.194246 2 6 0 1.436967 -0.036543 0.449497 3 6 0 1.718350 -1.146350 -0.196153 4 6 0 -1.718350 -1.146349 -0.196153 5 6 0 -1.436967 -0.036543 0.449498 6 6 0 -0.796325 1.171036 -0.194245 7 1 0 1.139342 2.068082 0.306604 8 1 0 1.615166 0.022831 1.508861 9 1 0 -1.615166 0.022831 1.508861 10 1 0 -1.128821 1.236794 -1.223041 11 1 0 -1.139342 2.068082 0.306603 12 1 0 1.128822 1.236794 -1.223041 13 1 0 2.127785 -2.004835 0.301525 14 1 0 1.529096 -1.251729 -1.248543 15 1 0 -1.529097 -1.251728 -1.248543 16 1 0 -2.127786 -2.004835 0.301525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8022322 2.8437798 2.0429944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2782894814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.678230772 A.U. after 10 cycles Convg = 0.5563D-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 0.000342453 -0.000602223 -0.000078467 2 6 -0.000308559 -0.004142686 -0.000509121 3 6 -0.000657291 0.002947050 -0.000127285 4 6 -0.000657361 -0.002947068 -0.000127229 5 6 -0.000308414 0.004142766 -0.000509141 6 6 0.000342388 0.000602187 -0.000078302 7 1 0.000327593 -0.000085333 0.000058721 8 1 0.000034065 -0.000096052 0.000078917 9 1 0.000034104 0.000096059 0.000078921 10 1 -0.000138995 0.000352593 0.000157211 11 1 0.000327558 0.000085435 0.000058684 12 1 -0.000138963 -0.000352721 0.000157162 13 1 0.000359810 0.000944341 0.000215957 14 1 0.000040918 0.000741845 0.000203998 15 1 0.000040893 -0.000741852 0.000204002 16 1 0.000359799 -0.000944341 0.000215972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142766 RMS 0.001101147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002817936 RMS 0.000646244 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.67D-04 DEPred=-6.99D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2595D-01 Trust test= 1.38D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.00723 0.01351 0.01850 0.01979 Eigenvalues --- 0.03109 0.03265 0.04024 0.04488 0.05334 Eigenvalues --- 0.05511 0.06037 0.06489 0.06650 0.07014 Eigenvalues --- 0.07613 0.08915 0.09681 0.09758 0.10246 Eigenvalues --- 0.11854 0.13027 0.14393 0.15972 0.15974 Eigenvalues --- 0.19096 0.19903 0.26429 0.29458 0.30929 Eigenvalues --- 0.35601 0.35620 0.35621 0.35634 0.36506 Eigenvalues --- 0.36512 0.36658 0.36664 0.36871 0.36920 Eigenvalues --- 0.59371 0.64039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.98840065D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91560 -0.91560 Iteration 1 RMS(Cart)= 0.04438330 RMS(Int)= 0.01865021 Iteration 2 RMS(Cart)= 0.02627445 RMS(Int)= 0.00038293 Iteration 3 RMS(Cart)= 0.00014163 RMS(Int)= 0.00037571 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00037571 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85535 -0.00027 0.00103 0.00047 0.00175 2.85710 R2 3.00967 -0.00282 0.00838 -0.01538 -0.00643 3.00325 R3 2.04685 0.00022 -0.00024 0.00118 0.00094 2.04779 R4 2.04693 0.00003 0.00013 0.00018 0.00031 2.04724 R5 2.48390 0.00089 -0.00124 0.00323 0.00214 2.48604 R6 2.03313 -0.00009 0.00014 -0.00048 -0.00034 2.03279 R7 6.49442 0.00217 0.20276 0.17940 0.38158 6.87600 R8 2.02855 -0.00003 0.00104 -0.00017 0.00088 2.02942 R9 2.03042 0.00006 -0.00022 0.00034 0.00013 2.03055 R10 2.48390 0.00089 -0.00125 0.00323 0.00214 2.48604 R11 2.03042 0.00006 -0.00022 0.00034 0.00013 2.03055 R12 2.02855 -0.00003 0.00104 -0.00017 0.00088 2.02942 R13 2.85535 -0.00027 0.00103 0.00047 0.00175 2.85710 R14 2.03313 -0.00009 0.00014 -0.00048 -0.00034 2.03279 R15 2.04693 0.00003 0.00013 0.00018 0.00030 2.04723 R16 2.04685 0.00022 -0.00024 0.00118 0.00094 2.04779 A1 2.00864 -0.00020 0.01656 -0.00428 0.01214 2.02079 A2 1.90775 0.00031 -0.00407 0.00635 0.00236 1.91011 A3 1.89971 0.00013 -0.00355 0.00155 -0.00198 1.89773 A4 1.89303 -0.00055 -0.00570 -0.00221 -0.00813 1.88490 A5 1.88279 0.00027 -0.00176 -0.00367 -0.00520 1.87759 A6 1.86680 0.00005 -0.00259 0.00261 -0.00006 1.86674 A7 2.16070 0.00084 -0.00480 0.00103 -0.00340 2.15730 A8 2.03266 -0.00048 0.00218 -0.00058 0.00121 2.03387 A9 2.08840 -0.00032 0.00237 0.00126 0.00327 2.09167 A10 1.35505 -0.00121 -0.02220 -0.04433 -0.06703 1.28802 A11 2.12841 0.00023 0.00055 0.00189 0.00303 2.13144 A12 2.12495 0.00000 -0.00140 -0.00289 -0.00405 2.12090 A13 1.96212 0.00066 0.00840 0.01930 0.02804 1.99016 A14 1.39373 0.00123 0.00904 0.02595 0.03470 1.42843 A15 2.02957 -0.00022 0.00072 0.00096 0.00078 2.03035 A16 1.35505 -0.00121 -0.02220 -0.04433 -0.06703 1.28802 A17 1.39373 0.00123 0.00904 0.02595 0.03470 1.42843 A18 1.96212 0.00066 0.00840 0.01930 0.02804 1.99016 A19 2.12495 0.00000 -0.00140 -0.00289 -0.00405 2.12090 A20 2.12841 0.00023 0.00055 0.00189 0.00303 2.13144 A21 2.02957 -0.00022 0.00072 0.00096 0.00078 2.03035 A22 2.16070 0.00084 -0.00480 0.00103 -0.00340 2.15730 A23 2.08840 -0.00032 0.00237 0.00126 0.00327 2.09167 A24 2.03266 -0.00048 0.00218 -0.00058 0.00121 2.03387 A25 2.00864 -0.00020 0.01656 -0.00428 0.01214 2.02079 A26 1.88279 0.00027 -0.00177 -0.00366 -0.00521 1.87759 A27 1.89303 -0.00055 -0.00570 -0.00222 -0.00813 1.88490 A28 1.89971 0.00013 -0.00355 0.00155 -0.00198 1.89774 A29 1.90775 0.00031 -0.00407 0.00635 0.00236 1.91011 A30 1.86679 0.00005 -0.00259 0.00262 -0.00006 1.86674 D1 1.54185 0.00130 0.01971 0.05999 0.08003 1.62188 D2 -1.54204 0.00044 0.02478 0.02525 0.05051 -1.49153 D3 -2.60662 0.00068 0.02084 0.05896 0.07987 -2.52675 D4 0.59267 -0.00018 0.02591 0.02423 0.05035 0.64302 D5 -0.57336 0.00099 0.01342 0.06650 0.07999 -0.49337 D6 2.62593 0.00013 0.01849 0.03176 0.05047 2.67640 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12439 -0.00023 -0.00509 0.00361 -0.00164 -2.12603 D9 2.14261 -0.00016 0.00188 0.00360 0.00526 2.14787 D10 -2.14261 0.00016 -0.00188 -0.00360 -0.00526 -2.14787 D11 2.01618 -0.00008 -0.00697 0.00000 -0.00690 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12439 0.00023 0.00509 -0.00361 0.00164 2.12603 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01618 0.00008 0.00697 -0.00001 0.00690 -2.00929 D16 -1.18573 -0.00098 0.00548 -0.03320 -0.02670 -1.21242 D17 -3.08595 -0.00105 0.00865 -0.03002 -0.02113 -3.10709 D18 0.02998 -0.00033 0.00114 -0.03192 -0.03079 -0.00081 D19 1.89642 -0.00010 0.00025 0.00253 0.00368 1.90010 D20 -0.00380 -0.00017 0.00341 0.00571 0.00924 0.00543 D21 3.11213 0.00055 -0.00410 0.00381 -0.00041 3.11172 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.19750 -0.00003 0.00332 0.00329 0.00634 2.20384 D24 -2.08932 0.00018 0.00724 0.01380 0.02160 -2.06771 D25 2.08931 -0.00018 -0.00724 -0.01380 -0.02160 2.06771 D26 -1.99637 -0.00021 -0.00391 -0.01051 -0.01526 -2.01163 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.19750 0.00003 -0.00332 -0.00329 -0.00634 -2.20384 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99637 0.00021 0.00391 0.01051 0.01526 2.01163 D31 1.18573 0.00098 -0.00548 0.03320 0.02670 1.21242 D32 -1.89642 0.00010 -0.00025 -0.00253 -0.00368 -1.90010 D33 -0.02998 0.00033 -0.00114 0.03192 0.03079 0.00081 D34 -3.11213 -0.00055 0.00409 -0.00381 0.00041 -3.11172 D35 3.08595 0.00105 -0.00865 0.03002 0.02113 3.10709 D36 0.00380 0.00017 -0.00341 -0.00571 -0.00924 -0.00544 D37 -1.54185 -0.00130 -0.01971 -0.05999 -0.08003 -1.62188 D38 0.57336 -0.00099 -0.01343 -0.06649 -0.07999 0.49337 D39 2.60662 -0.00068 -0.02084 -0.05896 -0.07986 2.52675 D40 1.54204 -0.00044 -0.02478 -0.02525 -0.05051 1.49153 D41 -2.62593 -0.00013 -0.01850 -0.03176 -0.05048 -2.67640 D42 -0.59267 0.00018 -0.02591 -0.02423 -0.05035 -0.64302 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.260330 0.001800 NO RMS Displacement 0.064983 0.001200 NO Predicted change in Energy=-8.826005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148757 0.794625 0.206482 2 6 0 -0.042315 1.452241 -0.452882 3 6 0 -1.124603 1.819312 0.198735 4 6 0 -1.124603 -1.819313 0.198734 5 6 0 -0.042316 -1.452241 -0.452883 6 6 0 1.148757 -0.794626 0.206481 7 1 0 2.059016 1.129430 -0.276856 8 1 0 0.014796 1.592626 -1.517856 9 1 0 0.014796 -1.592626 -1.517857 10 1 0 1.200002 -1.121797 1.237974 11 1 0 2.059015 -1.129431 -0.276856 12 1 0 1.200002 1.121800 1.237975 13 1 0 -1.969940 2.256593 -0.298764 14 1 0 -1.221371 1.666857 1.257973 15 1 0 -1.221372 -1.666858 1.257973 16 1 0 -1.969940 -2.256593 -0.298765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511911 0.000000 3 C 2.493633 1.315558 0.000000 4 C 3.464231 3.506995 3.638625 0.000000 5 C 2.627132 2.904483 3.506995 1.315557 0.000000 6 C 1.589251 2.627132 3.464230 2.493633 1.511910 7 H 1.083642 2.133257 3.292044 4.365398 3.333408 8 H 2.212694 1.075704 2.072753 3.985755 3.226244 9 H 3.155659 3.226244 3.985755 2.072752 1.075704 10 H 2.176988 3.320846 3.890235 2.640139 2.124039 11 H 2.182700 3.333408 4.365398 3.292043 2.133257 12 H 1.083350 2.124039 2.640138 3.890238 3.320850 13 H 3.481220 2.094390 1.073925 4.192267 4.182695 14 H 2.735678 2.088842 1.074520 3.644822 3.747796 15 H 3.575198 3.747797 3.644823 1.074520 2.088842 16 H 4.392206 4.182695 4.192267 1.073925 2.094390 6 7 8 9 10 6 C 0.000000 7 H 2.182699 0.000000 8 H 3.155658 2.435871 0.000000 9 H 2.212694 3.623329 3.185253 0.000000 10 H 1.083348 2.846162 4.045665 3.036610 0.000000 11 H 1.083643 2.258861 3.623329 2.435871 1.741457 12 H 2.176992 1.741458 3.036610 4.045669 2.243597 13 H 4.392206 4.183714 2.422027 4.499094 4.880944 14 H 3.575198 3.661348 3.039548 4.456184 3.693242 15 H 2.735677 4.575573 4.456184 3.039548 2.482044 16 H 3.481220 5.262900 4.499094 2.422026 3.701062 11 12 13 14 15 11 H 0.000000 12 H 2.846166 0.000000 13 H 5.262900 3.701061 0.000000 14 H 4.575573 2.482043 1.825260 0.000000 15 H 3.661347 3.693246 4.286869 3.333715 0.000000 16 H 4.183713 4.880947 4.513186 4.286869 1.825260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794625 1.151366 -0.192907 2 6 0 1.452241 -0.044551 0.457630 3 6 0 1.819312 -1.121989 -0.201975 4 6 0 -1.819313 -1.121988 -0.201975 5 6 0 -1.452241 -0.044551 0.457630 6 6 0 -0.794625 1.151366 -0.192907 7 1 0 1.129430 2.058025 0.297150 8 1 0 1.592626 0.004682 1.522997 9 1 0 -1.592627 0.004683 1.522997 10 1 0 -1.121796 1.210239 -1.223992 11 1 0 -1.129431 2.058025 0.297149 12 1 0 1.121801 1.210239 -1.223993 13 1 0 2.256592 -1.970983 0.289259 14 1 0 1.666857 -1.210921 -1.261900 15 1 0 -1.666858 -1.210920 -1.261900 16 1 0 -2.256593 -1.970982 0.289259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9308265 2.6678197 1.9768854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9860835673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679572785 A.U. after 12 cycles Convg = 0.1978D-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 0.000679686 -0.000972466 0.000073837 2 6 -0.000309996 -0.003496756 0.000797428 3 6 -0.000588660 0.000319210 -0.001026600 4 6 -0.000589067 -0.000319360 -0.001026318 5 6 -0.000309687 0.003496809 0.000797291 6 6 0.000679809 0.000973162 0.000072954 7 1 -0.000288202 0.000918678 -0.000060363 8 1 -0.000185173 -0.000398410 -0.000052415 9 1 -0.000185125 0.000398487 -0.000052408 10 1 -0.000175155 -0.000253584 -0.000194192 11 1 -0.000288267 -0.000918531 -0.000060236 12 1 -0.000175131 0.000252737 -0.000195343 13 1 0.000795221 0.000580721 0.000159756 14 1 0.000072270 0.001364054 0.000303427 15 1 0.000072240 -0.001364020 0.000303410 16 1 0.000795239 -0.000580731 0.000159773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496809 RMS 0.000914865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001909189 RMS 0.000681769 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.34D-03 DEPred=-8.83D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.4853D-01 1.4036D+00 Trust test= 1.52D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00305 0.00371 0.01335 0.01907 0.01980 Eigenvalues --- 0.03081 0.03204 0.03919 0.04383 0.05322 Eigenvalues --- 0.05395 0.05719 0.06367 0.06556 0.07176 Eigenvalues --- 0.07634 0.09184 0.09774 0.10239 0.10917 Eigenvalues --- 0.12167 0.13004 0.14085 0.15993 0.15995 Eigenvalues --- 0.19052 0.19764 0.25808 0.29470 0.30970 Eigenvalues --- 0.35601 0.35621 0.35624 0.35634 0.36506 Eigenvalues --- 0.36513 0.36658 0.36663 0.36871 0.36968 Eigenvalues --- 0.59716 0.63743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96246966D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25278 -1.35706 0.10429 Iteration 1 RMS(Cart)= 0.07535536 RMS(Int)= 0.03901898 Iteration 2 RMS(Cart)= 0.03350005 RMS(Int)= 0.01548591 Iteration 3 RMS(Cart)= 0.02173968 RMS(Int)= 0.00138639 Iteration 4 RMS(Cart)= 0.00008800 RMS(Int)= 0.00138557 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00138557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85710 -0.00069 0.00208 -0.00414 -0.00135 2.85574 R2 3.00325 -0.00160 -0.00900 -0.00018 -0.00756 2.99569 R3 2.04779 0.00007 0.00121 -0.00028 0.00093 2.04871 R4 2.04724 -0.00012 0.00037 -0.00070 -0.00034 2.04690 R5 2.48604 0.00008 0.00283 -0.00218 0.00128 2.48733 R6 2.03279 -0.00001 -0.00045 0.00027 -0.00018 2.03261 R7 6.87600 0.00017 0.45494 0.12563 0.57895 7.45496 R8 2.02942 -0.00046 0.00098 -0.00183 -0.00085 2.02857 R9 2.03055 0.00010 0.00018 0.00027 0.00045 2.03100 R10 2.48604 0.00008 0.00283 -0.00218 0.00128 2.48733 R11 2.03055 0.00010 0.00019 0.00027 0.00045 2.03100 R12 2.02942 -0.00046 0.00098 -0.00183 -0.00085 2.02857 R13 2.85710 -0.00069 0.00208 -0.00414 -0.00135 2.85574 R14 2.03279 -0.00001 -0.00045 0.00027 -0.00018 2.03261 R15 2.04723 -0.00012 0.00036 -0.00070 -0.00034 2.04690 R16 2.04779 0.00007 0.00121 -0.00028 0.00092 2.04871 A1 2.02079 -0.00061 0.01333 -0.00934 0.00404 2.02483 A2 1.91011 -0.00041 0.00342 -0.01348 -0.01006 1.90005 A3 1.89773 -0.00003 -0.00208 -0.00392 -0.00602 1.89172 A4 1.88490 0.00047 -0.00954 0.01613 0.00631 1.89121 A5 1.87759 0.00083 -0.00632 0.01295 0.00685 1.88444 A6 1.86674 -0.00020 0.00022 -0.00143 -0.00131 1.86543 A7 2.15730 0.00146 -0.00371 0.00257 -0.00058 2.15672 A8 2.03387 -0.00072 0.00127 -0.00080 -0.00049 2.03338 A9 2.09167 -0.00073 0.00383 -0.00156 0.00128 2.09295 A10 1.28802 -0.00115 -0.08145 -0.03742 -0.12094 1.16708 A11 2.13144 0.00007 0.00373 -0.00193 0.00426 2.13569 A12 2.12090 0.00032 -0.00491 -0.00062 -0.00365 2.11724 A13 1.99016 0.00016 0.03417 0.00930 0.04363 2.03379 A14 1.42843 0.00191 0.04244 0.04168 0.08320 1.51163 A15 2.03035 -0.00036 0.00090 0.00300 -0.00053 2.02982 A16 1.28802 -0.00115 -0.08145 -0.03742 -0.12094 1.16708 A17 1.42843 0.00191 0.04244 0.04168 0.08320 1.51163 A18 1.99016 0.00016 0.03417 0.00930 0.04363 2.03379 A19 2.12090 0.00032 -0.00491 -0.00062 -0.00365 2.11724 A20 2.13144 0.00007 0.00373 -0.00193 0.00426 2.13569 A21 2.03035 -0.00036 0.00090 0.00300 -0.00053 2.02982 A22 2.15730 0.00146 -0.00371 0.00257 -0.00058 2.15673 A23 2.09167 -0.00073 0.00383 -0.00156 0.00128 2.09295 A24 2.03387 -0.00072 0.00127 -0.00080 -0.00049 2.03338 A25 2.02079 -0.00061 0.01333 -0.00934 0.00404 2.02483 A26 1.87759 0.00083 -0.00632 0.01296 0.00685 1.88444 A27 1.88490 0.00047 -0.00954 0.01613 0.00631 1.89121 A28 1.89774 -0.00003 -0.00207 -0.00392 -0.00602 1.89172 A29 1.91011 -0.00041 0.00342 -0.01348 -0.01006 1.90005 A30 1.86674 -0.00020 0.00022 -0.00143 -0.00131 1.86543 D1 1.62188 0.00120 0.09802 0.05281 0.15103 1.77291 D2 -1.49153 0.00043 0.06046 0.04428 0.10543 -1.38610 D3 -2.52675 0.00105 0.09768 0.05672 0.15430 -2.37246 D4 0.64302 0.00028 0.06012 0.04820 0.10870 0.75172 D5 -0.49337 0.00057 0.09868 0.04533 0.14393 -0.34944 D6 2.67640 -0.00020 0.06113 0.03680 0.09834 2.77474 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12603 -0.00018 -0.00147 0.00146 -0.00018 -2.12622 D9 2.14787 -0.00060 0.00637 -0.01156 -0.00540 2.14247 D10 -2.14787 0.00060 -0.00637 0.01156 0.00540 -2.14247 D11 2.00929 0.00043 -0.00785 0.01301 0.00521 2.01450 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12603 0.00018 0.00147 -0.00146 0.00018 2.12622 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 -0.00043 0.00784 -0.01301 -0.00521 -2.01450 D16 -1.21242 -0.00151 -0.03407 -0.03386 -0.06529 -1.27771 D17 -3.10709 -0.00105 -0.02746 -0.02393 -0.05058 3.12552 D18 -0.00081 -0.00010 -0.03870 -0.00828 -0.04781 -0.04861 D19 1.90010 -0.00072 0.00458 -0.02506 -0.01824 1.88186 D20 0.00543 -0.00025 0.01119 -0.01513 -0.00353 0.00190 D21 3.11172 0.00070 -0.00005 0.00052 -0.00076 3.11096 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.20384 -0.00009 0.00757 -0.00547 -0.00028 2.20356 D24 -2.06771 0.00034 0.02624 0.01602 0.04423 -2.02348 D25 2.06771 -0.00034 -0.02624 -0.01603 -0.04423 2.02348 D26 -2.01163 -0.00043 -0.01867 -0.02150 -0.04451 -2.05614 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.20384 0.00009 -0.00756 0.00547 0.00028 -2.20356 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01163 0.00043 0.01867 0.02149 0.04451 2.05614 D31 1.21242 0.00151 0.03407 0.03386 0.06529 1.27771 D32 -1.90010 0.00072 -0.00458 0.02506 0.01824 -1.88186 D33 0.00081 0.00010 0.03870 0.00828 0.04781 0.04861 D34 -3.11172 -0.00070 0.00005 -0.00052 0.00076 -3.11096 D35 3.10709 0.00105 0.02746 0.02393 0.05058 -3.12552 D36 -0.00544 0.00025 -0.01119 0.01513 0.00353 -0.00191 D37 -1.62188 -0.00120 -0.09802 -0.05280 -0.15103 -1.77291 D38 0.49337 -0.00057 -0.09868 -0.04532 -0.14393 0.34944 D39 2.52675 -0.00105 -0.09768 -0.05672 -0.15430 2.37246 D40 1.49153 -0.00043 -0.06046 -0.04428 -0.10543 1.38610 D41 -2.67640 0.00020 -0.06113 -0.03680 -0.09833 -2.77474 D42 -0.64302 -0.00028 -0.06012 -0.04820 -0.10870 -0.75172 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.457479 0.001800 NO RMS Displacement 0.109517 0.001200 NO Predicted change in Energy=-1.038579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114266 0.792624 0.216829 2 6 0 -0.062379 1.455425 -0.461338 3 6 0 -1.081925 1.972497 0.191076 4 6 0 -1.081925 -1.972497 0.191075 5 6 0 -0.062379 -1.455425 -0.461338 6 6 0 1.114266 -0.792625 0.216829 7 1 0 2.028710 1.134084 -0.254911 8 1 0 -0.030806 1.507086 -1.535243 9 1 0 -0.030806 -1.507086 -1.535244 10 1 0 1.147813 -1.126813 1.246612 11 1 0 2.028710 -1.134085 -0.254912 12 1 0 1.147814 1.126815 1.246612 13 1 0 -1.901309 2.451939 -0.310011 14 1 0 -1.150028 1.908944 1.261792 15 1 0 -1.150029 -1.908945 1.261791 16 1 0 -1.901309 -2.451939 -0.310013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511194 0.000000 3 C 2.493194 1.316238 0.000000 4 C 3.531262 3.635350 3.944994 0.000000 5 C 2.626429 2.910850 3.635350 1.316237 0.000000 6 C 1.585249 2.626429 3.531262 2.493194 1.511194 7 H 1.084132 2.125682 3.252367 4.418801 3.334790 8 H 2.211652 1.075611 2.074039 4.023994 3.151308 9 H 3.109601 3.151308 4.023994 2.074038 1.075611 10 H 2.178489 3.324095 3.961263 2.607887 2.118878 11 H 2.184252 3.334790 4.418801 3.252367 2.125682 12 H 1.083173 2.118878 2.607886 3.961266 3.324097 13 H 3.482036 2.097047 1.073473 4.527484 4.321118 14 H 2.732242 2.087543 1.074760 4.026991 3.933337 15 H 3.676609 3.933338 4.026992 1.074760 2.087543 16 H 4.460767 4.321118 4.527484 1.073473 2.097047 6 7 8 9 10 6 C 0.000000 7 H 2.184251 0.000000 8 H 3.109601 2.453566 0.000000 9 H 2.211651 3.585615 3.014172 0.000000 10 H 1.083171 2.853455 4.008152 3.045073 0.000000 11 H 1.084132 2.268169 3.585615 2.453566 1.740863 12 H 2.178492 1.740863 3.045074 4.008154 2.253628 13 H 4.460767 4.145459 2.427493 4.546851 4.952543 14 H 3.676608 3.606269 3.039335 4.554704 3.807378 15 H 2.732242 4.654546 4.554705 3.039335 2.427353 16 H 3.482036 5.320493 4.546851 2.427493 3.670993 11 12 13 14 15 11 H 0.000000 12 H 2.853458 0.000000 13 H 5.320493 3.670992 0.000000 14 H 4.654545 2.427351 1.824783 0.000000 15 H 3.606269 3.807381 4.695987 3.817889 0.000000 16 H 4.145458 4.952546 4.903878 4.695987 1.824783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792625 1.123453 -0.182073 2 6 0 1.455425 -0.071465 0.463352 3 6 0 1.972497 -1.072612 -0.216959 4 6 0 -1.972497 -1.072612 -0.216959 5 6 0 -1.455425 -0.071465 0.463352 6 6 0 -0.792625 1.123453 -0.182074 7 1 0 1.134084 2.024525 0.314732 8 1 0 1.507086 -0.069551 1.537720 9 1 0 -1.507086 -0.069551 1.537720 10 1 0 -1.126812 1.185417 -1.210538 11 1 0 -1.134084 2.024525 0.314732 12 1 0 1.126815 1.185417 -1.210538 13 1 0 2.451939 -1.905517 0.261317 14 1 0 1.908944 -1.111131 -1.289147 15 1 0 -1.908945 -1.111131 -1.289147 16 1 0 -2.451939 -1.905517 0.261317 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1879389 2.4418548 1.8898058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5579456055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681090483 A.U. after 12 cycles Convg = 0.4146D-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 0.000383526 -0.001850460 -0.000001910 2 6 -0.000431850 -0.000899921 0.001015320 3 6 -0.000546058 -0.001667275 -0.000591281 4 6 -0.000546309 0.001667144 -0.000591080 5 6 -0.000431706 0.000899879 0.001015176 6 6 0.000383641 0.001851109 -0.000002700 7 1 0.000126516 0.000290224 -0.000030376 8 1 -0.000344150 -0.000571259 -0.000173388 9 1 -0.000344158 0.000571310 -0.000173390 10 1 0.000116994 0.000299972 0.000071602 11 1 0.000126443 -0.000290184 -0.000030241 12 1 0.000116983 -0.000300587 0.000070694 13 1 0.000278573 -0.000438200 -0.000435603 14 1 0.000416470 0.002099807 0.000146404 15 1 0.000416480 -0.002099767 0.000146388 16 1 0.000278606 0.000438209 -0.000435615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099807 RMS 0.000784624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002366507 RMS 0.000687473 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.52D-03 DEPred=-1.04D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3421D+00 Trust test= 1.46D+00 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00162 0.00366 0.01309 0.01970 0.01986 Eigenvalues --- 0.03074 0.03094 0.03805 0.04248 0.04979 Eigenvalues --- 0.05081 0.05350 0.05878 0.06820 0.06929 Eigenvalues --- 0.08504 0.09675 0.09845 0.10602 0.11003 Eigenvalues --- 0.12544 0.12958 0.13469 0.15997 0.16001 Eigenvalues --- 0.18093 0.19068 0.25613 0.29459 0.31137 Eigenvalues --- 0.35601 0.35621 0.35622 0.35641 0.36506 Eigenvalues --- 0.36516 0.36658 0.36663 0.36871 0.36947 Eigenvalues --- 0.60232 0.62984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.61860255D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.679572784852 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.79859 0.00000 0.00280 0.19861 RFO step: Lambda=-1.06857169D-03 EMin= 1.62017806D-03 Iteration 1 RMS(Cart)= 0.03687321 RMS(Int)= 0.00096924 Iteration 2 RMS(Cart)= 0.00093744 RMS(Int)= 0.00062116 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85574 0.00028 -0.00030 0.00083 0.00008 2.85583 R2 2.99569 -0.00237 0.00100 -0.01656 -0.01659 2.97909 R3 2.04871 0.00021 -0.00032 0.00129 0.00097 2.04968 R4 2.04690 -0.00002 -0.00002 -0.00010 -0.00012 2.04678 R5 2.48733 -0.00017 -0.00042 -0.00028 -0.00114 2.48619 R6 2.03261 0.00014 0.00007 0.00049 0.00056 2.03317 R7 7.45496 -0.00097 -0.23744 0.34080 0.10439 7.55934 R8 2.02857 -0.00021 -0.00023 -0.00043 -0.00066 2.02791 R9 2.03100 0.00000 -0.00007 0.00007 0.00000 2.03100 R10 2.48733 -0.00017 -0.00042 -0.00028 -0.00114 2.48619 R11 2.03100 0.00000 -0.00007 0.00007 0.00000 2.03100 R12 2.02857 -0.00021 -0.00023 -0.00043 -0.00066 2.02791 R13 2.85574 0.00028 -0.00030 0.00083 0.00008 2.85583 R14 2.03261 0.00014 0.00007 0.00049 0.00056 2.03317 R15 2.04690 -0.00002 -0.00002 -0.00009 -0.00012 2.04678 R16 2.04871 0.00021 -0.00032 0.00129 0.00097 2.04968 A1 2.02483 -0.00048 -0.00685 -0.00354 -0.01024 2.01459 A2 1.90005 0.00001 0.00243 -0.00421 -0.00183 1.89822 A3 1.89172 0.00038 0.00238 0.00285 0.00525 1.89696 A4 1.89121 -0.00005 0.00160 0.00199 0.00378 1.89499 A5 1.88444 0.00025 0.00005 0.00307 0.00282 1.88726 A6 1.86543 -0.00008 0.00084 0.00014 0.00101 1.86644 A7 2.15672 0.00138 0.00184 0.00198 0.00297 2.15969 A8 2.03338 -0.00065 -0.00062 -0.00141 -0.00141 2.03197 A9 2.09295 -0.00073 -0.00143 -0.00079 -0.00158 2.09138 A10 1.16708 -0.00082 0.04268 -0.08198 -0.03849 1.12859 A11 2.13569 -0.00025 -0.00159 0.00018 -0.00275 2.13295 A12 2.11724 0.00065 0.00185 -0.00215 -0.00059 2.11665 A13 2.03379 -0.00076 -0.01626 0.01567 -0.00098 2.03281 A14 1.51163 0.00229 -0.02571 0.07931 0.05392 1.56554 A15 2.02982 -0.00037 -0.00021 0.00246 0.00372 2.03354 A16 1.16708 -0.00082 0.04268 -0.08198 -0.03849 1.12859 A17 1.51163 0.00229 -0.02571 0.07931 0.05391 1.56555 A18 2.03379 -0.00076 -0.01626 0.01567 -0.00098 2.03281 A19 2.11724 0.00065 0.00185 -0.00215 -0.00059 2.11665 A20 2.13569 -0.00025 -0.00159 0.00018 -0.00275 2.13295 A21 2.02982 -0.00037 -0.00021 0.00246 0.00372 2.03354 A22 2.15673 0.00138 0.00184 0.00198 0.00297 2.15969 A23 2.09295 -0.00073 -0.00143 -0.00079 -0.00158 2.09138 A24 2.03338 -0.00065 -0.00062 -0.00141 -0.00141 2.03197 A25 2.02483 -0.00048 -0.00685 -0.00354 -0.01024 2.01459 A26 1.88444 0.00025 0.00005 0.00307 0.00282 1.88726 A27 1.89121 -0.00005 0.00160 0.00199 0.00378 1.89499 A28 1.89172 0.00038 0.00238 0.00285 0.00524 1.89696 A29 1.90005 0.00001 0.00243 -0.00421 -0.00183 1.89822 A30 1.86543 -0.00008 0.00084 0.00014 0.00101 1.86644 D1 1.77291 0.00081 -0.05081 0.10410 0.05290 1.82581 D2 -1.38610 0.00058 -0.03678 0.08915 0.05171 -1.33439 D3 -2.37246 0.00041 -0.05168 0.10085 0.04918 -2.32328 D4 0.75172 0.00018 -0.03765 0.08590 0.04799 0.79971 D5 -0.34944 0.00052 -0.04801 0.10030 0.05223 -0.29721 D6 2.77474 0.00029 -0.03398 0.08535 0.05105 2.82578 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12622 -0.00036 0.00147 -0.00369 -0.00201 -2.12823 D9 2.14247 -0.00037 -0.00038 -0.00648 -0.00665 2.13582 D10 -2.14247 0.00037 0.00038 0.00648 0.00665 -2.13582 D11 2.01450 0.00001 0.00185 0.00279 0.00464 2.01914 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12622 0.00036 -0.00147 0.00369 0.00201 2.12823 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01450 -0.00001 -0.00185 -0.00279 -0.00464 -2.01914 D16 -1.27771 -0.00139 0.01734 -0.05109 -0.03520 -1.31292 D17 3.12552 -0.00010 0.01257 -0.02663 -0.01466 3.11086 D18 -0.04861 0.00061 0.01558 -0.00807 0.00767 -0.04095 D19 1.88186 -0.00116 0.00288 -0.03564 -0.03398 1.84788 D20 0.00190 0.00013 -0.00189 -0.01119 -0.01343 -0.01153 D21 3.11096 0.00085 0.00112 0.00737 0.00889 3.11985 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.20356 -0.00025 -0.00194 -0.01624 -0.01784 2.18572 D24 -2.02348 0.00040 -0.01483 0.03190 0.01590 -2.00758 D25 2.02348 -0.00040 0.01483 -0.03190 -0.01590 2.00758 D26 -2.05614 -0.00065 0.01289 -0.04814 -0.03374 -2.08988 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.20356 0.00025 0.00194 0.01624 0.01784 -2.18572 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05614 0.00065 -0.01289 0.04814 0.03374 2.08988 D31 1.27771 0.00139 -0.01734 0.05109 0.03520 1.31292 D32 -1.88186 0.00116 -0.00288 0.03565 0.03398 -1.84788 D33 0.04861 -0.00061 -0.01558 0.00807 -0.00767 0.04095 D34 -3.11096 -0.00085 -0.00112 -0.00737 -0.00889 -3.11985 D35 -3.12552 0.00010 -0.01257 0.02663 0.01466 -3.11086 D36 -0.00191 -0.00013 0.00189 0.01119 0.01344 0.01153 D37 -1.77291 -0.00081 0.05081 -0.10410 -0.05290 -1.82581 D38 0.34944 -0.00052 0.04801 -0.10030 -0.05223 0.29721 D39 2.37246 -0.00041 0.05168 -0.10085 -0.04918 2.32328 D40 1.38610 -0.00058 0.03678 -0.08915 -0.05171 1.33438 D41 -2.77474 -0.00029 0.03398 -0.08535 -0.05105 -2.82578 D42 -0.75172 -0.00018 0.03765 -0.08590 -0.04799 -0.79971 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.161625 0.001800 NO RMS Displacement 0.036956 0.001200 NO Predicted change in Energy=-4.072999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108430 0.788234 0.226275 2 6 0 -0.071889 1.437111 -0.459036 3 6 0 -1.071719 2.000116 0.184592 4 6 0 -1.071719 -2.000117 0.184592 5 6 0 -0.071889 -1.437110 -0.459036 6 6 0 1.108430 -0.788235 0.226274 7 1 0 2.020515 1.133743 -0.248251 8 1 0 -0.059284 1.438874 -1.534870 9 1 0 -0.059285 -1.438873 -1.534871 10 1 0 1.140730 -1.125310 1.255091 11 1 0 2.020515 -1.133743 -0.248252 12 1 0 1.140730 1.125309 1.255091 13 1 0 -1.884558 2.478460 -0.327339 14 1 0 -1.117883 1.994472 1.258345 15 1 0 -1.117883 -1.994473 1.258344 16 1 0 -1.884558 -2.478460 -0.327340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511239 0.000000 3 C 2.494683 1.315634 0.000000 4 C 3.539730 3.637094 4.000233 0.000000 5 C 2.610548 2.874221 3.637093 1.315634 0.000000 6 C 1.576469 2.610549 3.539730 2.494683 1.511239 7 H 1.084643 2.124763 3.240350 4.423838 3.321426 8 H 2.211000 1.075910 2.072817 3.975957 3.070646 9 H 3.070049 3.070645 3.975956 2.072817 1.075910 10 H 2.172823 3.312805 3.976077 2.608867 2.122710 11 H 2.179695 3.321426 4.423838 3.240350 2.124763 12 H 1.083110 2.122710 2.608867 3.976077 3.312804 13 H 3.481569 2.094641 1.073123 4.580439 4.316805 14 H 2.734346 2.086661 1.074759 4.136643 3.977344 15 H 3.710135 3.977344 4.136644 1.074759 2.086661 16 H 4.464947 4.316805 4.580439 1.073123 2.094641 6 7 8 9 10 6 C 0.000000 7 H 2.179695 0.000000 8 H 3.070049 2.464561 0.000000 9 H 2.211000 3.549551 2.877747 0.000000 10 H 1.083110 2.852609 3.974791 3.053235 0.000000 11 H 1.084643 2.267485 3.549551 2.464561 1.741876 12 H 2.172823 1.741876 3.053235 3.974790 2.250619 13 H 4.464947 4.130873 2.422910 4.487232 4.964233 14 H 3.710134 3.586117 3.038317 4.550884 3.851544 15 H 2.734346 4.680289 4.550885 3.038317 2.420080 16 H 3.481569 5.320137 4.487233 2.422910 3.672529 11 12 13 14 15 11 H 0.000000 12 H 2.852609 0.000000 13 H 5.320137 3.672529 0.000000 14 H 4.680289 2.420081 1.826589 0.000000 15 H 3.586117 3.851544 4.807215 3.988946 0.000000 16 H 4.130873 4.964233 4.956919 4.807214 1.826589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788235 1.121905 -0.172348 2 6 0 1.437111 -0.087296 0.460609 3 6 0 2.000116 -1.057978 -0.226192 4 6 0 -2.000117 -1.057978 -0.226192 5 6 0 -1.437110 -0.087296 0.460609 6 6 0 -0.788234 1.121905 -0.172348 7 1 0 1.133743 2.012332 0.341670 8 1 0 1.438874 -0.121824 1.535963 9 1 0 -1.438873 -0.121824 1.535963 10 1 0 -1.125310 1.199235 -1.198763 11 1 0 -1.133742 2.012332 0.341670 12 1 0 1.125309 1.199234 -1.198763 13 1 0 2.478459 -1.892458 0.249648 14 1 0 1.994472 -1.057069 -1.300936 15 1 0 -1.994473 -1.057069 -1.300936 16 1 0 -2.478460 -1.892458 0.249648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2498192 2.4220698 1.8855897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7365432051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681787196 A.U. after 11 cycles Convg = 0.1835D-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 0.000320524 0.000443727 -0.000537901 2 6 0.000268055 -0.000266784 0.000725901 3 6 0.000305570 -0.000126696 -0.000063223 4 6 0.000305577 0.000126702 -0.000063228 5 6 0.000268052 0.000266761 0.000725896 6 6 0.000320495 -0.000443761 -0.000537809 7 1 -0.000001126 0.000360935 0.000151350 8 1 -0.000122180 -0.000467640 0.000036068 9 1 -0.000122186 0.000467636 0.000036075 10 1 -0.000192552 -0.000300652 -0.000081292 11 1 -0.000001113 -0.000360951 0.000151339 12 1 -0.000192560 0.000300718 -0.000081177 13 1 -0.000502878 -0.000946406 -0.000173653 14 1 -0.000075402 0.001722906 -0.000057342 15 1 -0.000075394 -0.001722906 -0.000057348 16 1 -0.000502881 0.000946411 -0.000173656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722906 RMS 0.000502104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001765940 RMS 0.000520964 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.97D-04 DEPred=-4.07D-04 R= 1.71D+00 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.4000D+00 7.3981D-01 Trust test= 1.71D+00 RLast= 2.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00146 0.00367 0.01311 0.01345 0.01992 Eigenvalues --- 0.02910 0.03067 0.03226 0.03821 0.04534 Eigenvalues --- 0.04745 0.05348 0.05873 0.06104 0.06956 Eigenvalues --- 0.08548 0.09738 0.09875 0.10090 0.10743 Eigenvalues --- 0.12401 0.12510 0.13265 0.15997 0.16019 Eigenvalues --- 0.16582 0.19103 0.28288 0.29422 0.31771 Eigenvalues --- 0.35601 0.35621 0.35624 0.35656 0.36506 Eigenvalues --- 0.36534 0.36658 0.36667 0.36871 0.36973 Eigenvalues --- 0.60353 0.62827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.56459350D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.679572784852 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.84048 0.00000 0.00000 0.00225 0.15727 Point # 5 is marked for removal RFO step: Lambda=-1.32522926D-03 EMin= 1.46337556D-03 Iteration 1 RMS(Cart)= 0.05148481 RMS(Int)= 0.00196329 Iteration 2 RMS(Cart)= 0.00203350 RMS(Int)= 0.00087290 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00087290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85583 -0.00017 -0.00025 -0.00153 -0.00226 2.85356 R2 2.97909 0.00097 0.00344 -0.01166 -0.00938 2.96971 R3 2.04968 0.00005 -0.00041 0.00166 0.00125 2.05093 R4 2.04678 0.00001 0.00000 -0.00007 -0.00007 2.04671 R5 2.48619 0.00032 -0.00015 0.00035 -0.00035 2.48584 R6 2.03317 -0.00004 -0.00003 0.00026 0.00023 2.03340 R7 7.55934 0.00005 -0.20470 0.28212 0.07858 7.63793 R8 2.02791 0.00004 -0.00008 -0.00042 -0.00050 2.02741 R9 2.03100 -0.00006 -0.00006 -0.00029 -0.00034 2.03066 R10 2.48619 0.00032 -0.00015 0.00035 -0.00035 2.48584 R11 2.03100 -0.00006 -0.00006 -0.00029 -0.00034 2.03066 R12 2.02791 0.00004 -0.00008 -0.00042 -0.00050 2.02741 R13 2.85583 -0.00017 -0.00025 -0.00153 -0.00226 2.85357 R14 2.03317 -0.00004 -0.00003 0.00026 0.00023 2.03340 R15 2.04678 0.00001 0.00000 -0.00007 -0.00007 2.04672 R16 2.04968 0.00005 -0.00041 0.00166 0.00125 2.05093 A1 2.01459 -0.00050 -0.00379 -0.01799 -0.02145 1.99314 A2 1.89822 0.00008 0.00222 -0.00319 -0.00103 1.89719 A3 1.89696 -0.00016 0.00105 -0.00072 0.00034 1.89730 A4 1.89499 0.00015 0.00067 0.01044 0.01112 1.90611 A5 1.88726 0.00062 -0.00041 0.01307 0.01230 1.89956 A6 1.86644 -0.00017 0.00050 -0.00044 0.00000 1.86644 A7 2.15969 0.00086 0.00098 0.00826 0.00825 2.16794 A8 2.03197 -0.00055 -0.00026 -0.00615 -0.00578 2.02619 A9 2.09138 -0.00031 -0.00088 -0.00213 -0.00236 2.08902 A10 1.12859 -0.00034 0.03994 -0.08625 -0.04531 1.08328 A11 2.13295 -0.00026 -0.00082 -0.00213 -0.00514 2.12781 A12 2.11665 0.00073 0.00156 0.00346 0.00446 2.12112 A13 2.03281 -0.00118 -0.01272 -0.01549 -0.02833 2.00447 A14 1.56554 0.00177 -0.02896 0.11772 0.08931 1.65486 A15 2.03354 -0.00047 -0.00076 -0.00111 0.00061 2.03415 A16 1.12859 -0.00034 0.03994 -0.08625 -0.04531 1.08328 A17 1.56555 0.00177 -0.02896 0.11772 0.08931 1.65486 A18 2.03281 -0.00118 -0.01272 -0.01549 -0.02834 2.00447 A19 2.11665 0.00073 0.00156 0.00346 0.00446 2.12112 A20 2.13295 -0.00026 -0.00082 -0.00213 -0.00514 2.12781 A21 2.03354 -0.00047 -0.00076 -0.00111 0.00061 2.03415 A22 2.15969 0.00086 0.00098 0.00826 0.00825 2.16794 A23 2.09138 -0.00031 -0.00088 -0.00213 -0.00236 2.08902 A24 2.03197 -0.00055 -0.00026 -0.00615 -0.00578 2.02619 A25 2.01459 -0.00050 -0.00379 -0.01799 -0.02145 1.99314 A26 1.88726 0.00061 -0.00041 0.01307 0.01230 1.89956 A27 1.89499 0.00015 0.00067 0.01044 0.01112 1.90611 A28 1.89696 -0.00016 0.00105 -0.00072 0.00033 1.89730 A29 1.89822 0.00008 0.00222 -0.00319 -0.00103 1.89719 A30 1.86644 -0.00017 0.00050 -0.00044 0.00000 1.86643 D1 1.82581 0.00043 -0.04868 0.11484 0.06594 1.89174 D2 -1.33439 0.00042 -0.03738 0.11338 0.07541 -1.25897 D3 -2.32328 0.00034 -0.04878 0.11342 0.06477 -2.25851 D4 0.79971 0.00033 -0.03748 0.11196 0.07425 0.87396 D5 -0.29721 0.00009 -0.04636 0.11077 0.06440 -0.23281 D6 2.82578 0.00008 -0.03506 0.10931 0.07387 2.89966 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12823 0.00008 0.00149 0.00323 0.00491 -2.12331 D9 2.13582 -0.00013 0.00076 -0.00866 -0.00778 2.12804 D10 -2.13582 0.00013 -0.00076 0.00866 0.00778 -2.12804 D11 2.01914 0.00021 0.00073 0.01189 0.01269 2.03183 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12823 -0.00008 -0.00149 -0.00323 -0.00491 2.12331 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01914 -0.00021 -0.00073 -0.01189 -0.01269 -2.03183 D16 -1.31292 -0.00108 0.01935 -0.07376 -0.05598 -1.36890 D17 3.11086 0.00046 0.01229 -0.01095 0.00043 3.11130 D18 -0.04095 0.00056 0.01112 0.01593 0.02738 -0.01357 D19 1.84788 -0.00107 0.00770 -0.07222 -0.06575 1.78212 D20 -0.01153 0.00047 0.00065 -0.00941 -0.00934 -0.02087 D21 3.11985 0.00057 -0.00053 0.01748 0.01761 3.13745 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.18572 -0.00007 0.00131 -0.03527 -0.03335 2.15237 D24 -2.00758 0.00007 -0.01428 0.02630 0.01008 -1.99751 D25 2.00758 -0.00007 0.01428 -0.02630 -0.01008 1.99751 D26 -2.08988 -0.00014 0.01559 -0.06157 -0.04343 -2.13331 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.18572 0.00007 -0.00131 0.03527 0.03335 -2.15237 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08988 0.00014 -0.01559 0.06157 0.04343 2.13331 D31 1.31292 0.00108 -0.01935 0.07377 0.05598 1.36890 D32 -1.84788 0.00107 -0.00770 0.07222 0.06575 -1.78212 D33 0.04095 -0.00056 -0.01112 -0.01593 -0.02738 0.01357 D34 -3.11985 -0.00057 0.00053 -0.01747 -0.01760 -3.13745 D35 -3.11086 -0.00046 -0.01229 0.01095 -0.00043 -3.11130 D36 0.01153 -0.00047 -0.00065 0.00941 0.00934 0.02087 D37 -1.82581 -0.00043 0.04868 -0.11484 -0.06594 -1.89174 D38 0.29721 -0.00009 0.04636 -0.11076 -0.06439 0.23281 D39 2.32328 -0.00034 0.04878 -0.11342 -0.06477 2.25851 D40 1.33438 -0.00042 0.03738 -0.11338 -0.07541 1.25897 D41 -2.82578 -0.00008 0.03506 -0.10931 -0.07387 -2.89966 D42 -0.79971 -0.00033 0.03748 -0.11196 -0.07425 -0.87396 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.220457 0.001800 NO RMS Displacement 0.051600 0.001200 NO Predicted change in Energy=-6.264513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109629 0.785752 0.240022 2 6 0 -0.082109 1.404714 -0.450539 3 6 0 -1.061685 2.020909 0.174876 4 6 0 -1.061685 -2.020909 0.174876 5 6 0 -0.082109 -1.404714 -0.450539 6 6 0 1.109629 -0.785752 0.240021 7 1 0 2.014678 1.142893 -0.240832 8 1 0 -0.099616 1.328274 -1.523708 9 1 0 -0.099618 -1.328272 -1.523708 10 1 0 1.137649 -1.135450 1.264705 11 1 0 2.014678 -1.142893 -0.240833 12 1 0 1.137649 1.135447 1.264705 13 1 0 -1.878214 2.471734 -0.355281 14 1 0 -1.075990 2.111133 1.245562 15 1 0 -1.075989 -2.111134 1.245562 16 1 0 -1.878214 -2.471734 -0.355281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.498891 1.315450 0.000000 4 C 3.549112 3.617403 4.041818 0.000000 5 C 2.587519 2.809427 3.617403 1.315450 0.000000 6 C 1.571505 2.587519 3.549112 2.498891 1.510042 7 H 1.085304 2.123450 3.226102 4.432433 3.306175 8 H 2.206206 1.076030 2.071353 3.876569 2.936191 9 H 3.007012 2.936190 3.876567 2.071353 1.076030 10 H 2.177563 3.298834 3.998425 2.609374 2.121880 11 H 2.184034 3.306174 4.432433 3.226102 2.123450 12 H 1.083073 2.121880 2.609375 3.998422 3.298831 13 H 3.481971 2.091315 1.072860 4.596916 4.273396 14 H 2.746757 2.088920 1.074577 4.268530 4.028119 15 H 3.765632 4.028119 4.268531 1.074577 2.088920 16 H 4.460136 4.273397 4.596915 1.072860 2.091315 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.007012 2.479995 0.000000 9 H 2.206206 3.496094 2.656546 0.000000 10 H 1.083075 2.868218 3.921225 3.056674 0.000000 11 H 1.085303 2.285786 3.496093 2.479996 1.742378 12 H 2.177560 1.742377 3.056673 3.921223 2.270897 13 H 4.460135 4.115036 2.415809 4.355304 4.973084 14 H 3.765633 3.563578 3.038919 4.522352 3.929487 15 H 2.746757 4.727609 4.522354 3.038919 2.419198 16 H 3.481971 5.313496 4.355307 2.415809 3.674974 11 12 13 14 15 11 H 0.000000 12 H 2.868215 0.000000 13 H 5.313495 3.674975 0.000000 14 H 4.727609 2.419199 1.826553 0.000000 15 H 3.563577 3.929484 4.920259 4.222267 0.000000 16 H 4.115036 4.973081 4.943469 4.920258 1.826553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785753 1.127354 -0.156933 2 6 0 1.404714 -0.108099 0.451974 3 6 0 2.020909 -1.043428 -0.237861 4 6 0 -2.020909 -1.043428 -0.237861 5 6 0 -1.404714 -0.108099 0.451974 6 6 0 -0.785752 1.127354 -0.156932 7 1 0 1.142893 1.998041 0.383659 8 1 0 1.328274 -0.197691 1.521539 9 1 0 -1.328272 -0.197692 1.521540 10 1 0 -1.135450 1.224176 -1.177417 11 1 0 -1.142892 1.998040 0.383660 12 1 0 1.135447 1.224176 -1.177417 13 1 0 2.471734 -1.893741 0.236221 14 1 0 2.111133 -0.985744 -1.307088 15 1 0 -2.111134 -0.985743 -1.307088 16 1 0 -2.471735 -1.893741 0.236221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2972190 2.4246126 1.8890917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1420391068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682455405 A.U. after 11 cycles Convg = 0.5570D-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 0.000128378 0.002338813 -0.000217450 2 6 -0.000151075 0.000704643 -0.000084246 3 6 0.001755310 0.001892837 -0.000323790 4 6 0.001755576 -0.001892650 -0.000324000 5 6 -0.000151237 -0.000704656 -0.000084093 6 6 0.000128273 -0.002339469 -0.000216707 7 1 -0.000006147 -0.000499767 0.000182637 8 1 -0.000221197 -0.000012761 0.000120207 9 1 -0.000221200 0.000012705 0.000120199 10 1 -0.000014022 0.000362432 0.000240236 11 1 -0.000006075 0.000499705 0.000182502 12 1 -0.000014033 -0.000361781 0.000241135 13 1 -0.001050899 -0.001041699 0.000124832 14 1 -0.000440362 0.000462195 -0.000043158 15 1 -0.000440364 -0.000462238 -0.000043147 16 1 -0.001050927 0.001041691 0.000124843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339469 RMS 0.000816013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974069 RMS 0.000404618 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.68D-04 DEPred=-6.26D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.4000D+00 1.0054D+00 Trust test= 1.07D+00 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00370 0.01232 0.01317 0.02002 Eigenvalues --- 0.02836 0.03031 0.03246 0.03871 0.04482 Eigenvalues --- 0.04519 0.05337 0.05699 0.06314 0.07140 Eigenvalues --- 0.08803 0.09587 0.10151 0.10191 0.10839 Eigenvalues --- 0.12117 0.12297 0.13058 0.15999 0.16039 Eigenvalues --- 0.16289 0.19145 0.29294 0.29373 0.31867 Eigenvalues --- 0.35601 0.35621 0.35630 0.35709 0.36506 Eigenvalues --- 0.36544 0.36658 0.36667 0.36871 0.37048 Eigenvalues --- 0.60483 0.62577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.46687908D-05. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.679572784852 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.87460 0.00635 0.02604 0.00000 0.09301 Point # 5 is marked for removal RFO step: Lambda=-6.27530524D-04 EMin= 1.57772386D-03 Iteration 1 RMS(Cart)= 0.04103723 RMS(Int)= 0.00272194 Iteration 2 RMS(Cart)= 0.00396854 RMS(Int)= 0.00043417 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00043417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85356 0.00038 0.00024 0.00195 0.00211 2.85568 R2 2.96971 0.00197 0.00445 -0.00045 0.00382 2.97353 R3 2.05093 -0.00025 -0.00045 0.00026 -0.00018 2.05074 R4 2.04671 0.00011 0.00003 0.00026 0.00029 2.04700 R5 2.48584 -0.00040 -0.00014 -0.00002 -0.00026 2.48558 R6 2.03340 -0.00012 -0.00005 -0.00025 -0.00029 2.03311 R7 7.63793 0.00151 -0.11162 0.33726 0.22582 7.86375 R8 2.02741 0.00030 0.00014 0.00040 0.00054 2.02795 R9 2.03066 0.00000 -0.00001 0.00013 0.00012 2.03077 R10 2.48584 -0.00040 -0.00014 -0.00002 -0.00026 2.48558 R11 2.03066 0.00000 -0.00001 0.00013 0.00012 2.03077 R12 2.02741 0.00030 0.00014 0.00040 0.00054 2.02795 R13 2.85357 0.00038 0.00024 0.00195 0.00211 2.85568 R14 2.03340 -0.00012 -0.00005 -0.00025 -0.00029 2.03311 R15 2.04672 0.00011 0.00003 0.00026 0.00029 2.04700 R16 2.05093 -0.00025 -0.00045 0.00026 -0.00018 2.05074 A1 1.99314 -0.00005 0.00240 0.00109 0.00319 1.99633 A2 1.89719 0.00035 0.00106 -0.00059 0.00057 1.89776 A3 1.89730 0.00019 0.00008 0.00124 0.00140 1.89869 A4 1.90611 -0.00037 -0.00168 -0.00195 -0.00361 1.90251 A5 1.89956 -0.00023 -0.00203 -0.00039 -0.00225 1.89731 A6 1.86644 0.00012 0.00001 0.00059 0.00058 1.86701 A7 2.16794 0.00011 -0.00102 0.00280 0.00198 2.16992 A8 2.02619 0.00013 0.00083 -0.00067 0.00014 2.02634 A9 2.08902 -0.00024 0.00006 -0.00218 -0.00213 2.08688 A10 1.08328 0.00004 0.02775 -0.07523 -0.04702 1.03626 A11 2.12781 -0.00010 0.00029 0.00244 0.00243 2.13024 A12 2.12112 0.00035 0.00023 0.00200 0.00116 2.12228 A13 2.00447 -0.00087 -0.00300 -0.00253 -0.00501 1.99946 A14 1.65486 0.00040 -0.02858 0.07074 0.04258 1.69744 A15 2.03415 -0.00024 -0.00054 -0.00439 -0.00351 2.03064 A16 1.08328 0.00004 0.02775 -0.07523 -0.04702 1.03626 A17 1.65486 0.00040 -0.02858 0.07074 0.04258 1.69744 A18 2.00447 -0.00087 -0.00300 -0.00253 -0.00501 1.99946 A19 2.12112 0.00035 0.00023 0.00200 0.00116 2.12228 A20 2.12781 -0.00010 0.00029 0.00244 0.00243 2.13024 A21 2.03415 -0.00024 -0.00054 -0.00439 -0.00351 2.03064 A22 2.16794 0.00011 -0.00102 0.00280 0.00198 2.16992 A23 2.08902 -0.00024 0.00006 -0.00218 -0.00213 2.08688 A24 2.02619 0.00013 0.00083 -0.00067 0.00014 2.02634 A25 1.99314 -0.00005 0.00240 0.00109 0.00319 1.99633 A26 1.89956 -0.00023 -0.00203 -0.00039 -0.00225 1.89731 A27 1.90611 -0.00037 -0.00168 -0.00195 -0.00361 1.90251 A28 1.89730 0.00019 0.00008 0.00124 0.00140 1.89869 A29 1.89719 0.00035 0.00106 -0.00059 0.00057 1.89776 A30 1.86643 0.00012 0.00001 0.00059 0.00058 1.86701 D1 1.89174 -0.00004 -0.03606 0.09155 0.05569 1.94744 D2 -1.25897 0.00021 -0.03012 0.08401 0.05403 -1.20494 D3 -2.25851 -0.00029 -0.03576 0.08934 0.05364 -2.20487 D4 0.87396 -0.00004 -0.02982 0.08181 0.05197 0.92594 D5 -0.23281 0.00014 -0.03512 0.09040 0.05539 -0.17742 D6 2.89966 0.00040 -0.02918 0.08286 0.05373 2.95339 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12331 -0.00004 -0.00021 -0.00205 -0.00231 -2.12562 D9 2.12804 0.00014 0.00178 -0.00146 0.00024 2.12828 D10 -2.12804 -0.00014 -0.00178 0.00146 -0.00024 -2.12828 D11 2.03183 -0.00019 -0.00199 -0.00059 -0.00254 2.02929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12331 0.00004 0.00021 0.00205 0.00230 2.12562 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03183 0.00019 0.00199 0.00059 0.00254 -2.02929 D16 -1.36890 -0.00008 0.01977 -0.04378 -0.02433 -1.39322 D17 3.11130 0.00093 0.00836 -0.00096 0.00732 3.11861 D18 -0.01357 0.00025 0.00296 -0.00530 -0.00191 -0.01549 D19 1.78212 -0.00035 0.01365 -0.03600 -0.02262 1.75951 D20 -0.02087 0.00067 0.00224 0.00683 0.00902 -0.01184 D21 3.13745 -0.00001 -0.00316 0.00248 -0.00021 3.13724 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15237 0.00016 0.00574 -0.02001 -0.01301 2.13936 D24 -1.99751 -0.00021 -0.00928 0.01635 0.00695 -1.99056 D25 1.99751 0.00021 0.00928 -0.01635 -0.00695 1.99056 D26 -2.13331 0.00037 0.01502 -0.03636 -0.01996 -2.15327 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.15237 -0.00016 -0.00574 0.02001 0.01301 -2.13936 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13331 -0.00037 -0.01502 0.03636 0.01996 2.15326 D31 1.36890 0.00008 -0.01977 0.04378 0.02433 1.39323 D32 -1.78212 0.00035 -0.01365 0.03600 0.02262 -1.75950 D33 0.01357 -0.00025 -0.00296 0.00530 0.00191 0.01549 D34 -3.13745 0.00001 0.00316 -0.00248 0.00021 -3.13724 D35 -3.11130 -0.00093 -0.00836 0.00096 -0.00732 -3.11861 D36 0.02087 -0.00067 -0.00224 -0.00683 -0.00902 0.01184 D37 -1.89174 0.00005 0.03606 -0.09155 -0.05569 -1.94744 D38 0.23281 -0.00014 0.03512 -0.09040 -0.05539 0.17742 D39 2.25851 0.00029 0.03576 -0.08934 -0.05364 2.20487 D40 1.25897 -0.00021 0.03012 -0.08401 -0.05403 1.20494 D41 -2.89966 -0.00040 0.02918 -0.08286 -0.05373 -2.95338 D42 -0.87396 0.00004 0.02982 -0.08181 -0.05197 -0.92594 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.198904 0.001800 NO RMS Displacement 0.043731 0.001200 NO Predicted change in Energy=-3.044458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096905 0.786763 0.246604 2 6 0 -0.091302 1.410583 -0.448101 3 6 0 -1.041962 2.080659 0.166143 4 6 0 -1.041962 -2.080659 0.166143 5 6 0 -0.091303 -1.410582 -0.448101 6 6 0 1.096905 -0.786764 0.246603 7 1 0 2.004985 1.140173 -0.231061 8 1 0 -0.131273 1.291160 -1.516579 9 1 0 -0.131275 -1.291158 -1.516579 10 1 0 1.123323 -1.134204 1.272257 11 1 0 2.004985 -1.140173 -0.231063 12 1 0 1.123322 1.134202 1.272259 13 1 0 -1.859784 2.526719 -0.366622 14 1 0 -1.036549 2.216389 1.232163 15 1 0 -1.036548 -2.216390 1.232163 16 1 0 -1.859784 -2.526719 -0.366622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511159 0.000000 3 C 2.501078 1.315315 0.000000 4 C 3.578175 3.670125 4.161318 0.000000 5 C 2.592833 2.821165 3.670125 1.315315 0.000000 6 C 1.573527 2.592832 3.578175 2.501078 1.511159 7 H 1.085206 2.124770 3.213436 4.451452 3.308759 8 H 2.207181 1.075874 2.069835 3.876864 2.905624 9 H 2.989147 2.905624 3.876862 2.069835 1.075874 10 H 2.177792 3.303163 4.030793 2.609162 2.123991 11 H 2.183085 3.308758 4.451451 3.213436 2.124770 12 H 1.083226 2.123990 2.609162 4.030791 3.303162 13 H 3.485039 2.092827 1.073145 4.709629 4.317002 14 H 2.750778 2.089522 1.074640 4.427307 4.107517 15 H 3.813381 4.107518 4.427308 1.074640 2.089522 16 H 4.482992 4.317003 4.709629 1.073145 2.092827 6 7 8 9 10 6 C 0.000000 7 H 2.183085 0.000000 8 H 2.989146 2.497789 0.000000 9 H 2.207182 3.482461 2.582318 0.000000 10 H 1.083226 2.865324 3.903077 3.062068 0.000000 11 H 1.085206 2.280346 3.482460 2.497790 1.742795 12 H 2.177791 1.742795 3.062068 3.903076 2.268405 13 H 4.482992 4.108202 2.415938 4.345841 4.998721 14 H 3.813381 3.542626 3.038282 4.547306 3.986618 15 H 2.750778 4.760091 4.547308 3.038282 2.416150 16 H 3.485039 5.329251 4.345843 2.415938 3.677493 11 12 13 14 15 11 H 0.000000 12 H 2.865325 0.000000 13 H 5.329250 3.677493 0.000000 14 H 4.760091 2.416150 1.824866 0.000000 15 H 3.542626 3.986616 5.072565 4.432778 0.000000 16 H 4.108202 4.998719 5.053438 5.072563 1.824866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786763 1.118355 -0.144106 2 6 0 1.410583 -0.124719 0.446840 3 6 0 2.080659 -1.019590 -0.246165 4 6 0 -2.080659 -1.019590 -0.246165 5 6 0 -1.410582 -0.124719 0.446841 6 6 0 -0.786763 1.118355 -0.144105 7 1 0 1.140174 1.982438 0.409189 8 1 0 1.291160 -0.255576 1.508028 9 1 0 -1.291158 -0.255578 1.508028 10 1 0 -1.134203 1.232061 -1.163779 11 1 0 -1.140173 1.982438 0.409191 12 1 0 1.134202 1.232060 -1.163781 13 1 0 2.526719 -1.879828 0.214987 14 1 0 2.216389 -0.923374 -1.307847 15 1 0 -2.216389 -0.923373 -1.307847 16 1 0 -2.526719 -1.879828 0.214987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4210851 2.3420879 1.8501945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4990585650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682819054 A.U. after 11 cycles Convg = 0.2379D-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 -0.000383179 0.001457035 -0.000178272 2 6 0.000325452 0.000000070 -0.000188078 3 6 0.000822478 0.001271491 0.000456821 4 6 0.000822549 -0.001271440 0.000456776 5 6 0.000325420 -0.000000066 -0.000188038 6 6 -0.000383215 -0.001457225 -0.000178039 7 1 -0.000029685 -0.000204459 0.000012278 8 1 0.000028545 0.000038662 0.000053564 9 1 0.000028550 -0.000038677 0.000053559 10 1 -0.000114567 0.000067992 0.000001126 11 1 -0.000029681 0.000204463 0.000012230 12 1 -0.000114573 -0.000067829 0.000001366 13 1 -0.000448207 -0.000766148 -0.000124956 14 1 -0.000200832 0.000345646 -0.000032694 15 1 -0.000200835 -0.000345665 -0.000032691 16 1 -0.000448219 0.000766149 -0.000124951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457225 RMS 0.000498958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001255252 RMS 0.000247352 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.64D-04 DEPred=-3.04D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.4000D+00 9.3955D-01 Trust test= 1.19D+00 RLast= 3.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00367 0.01228 0.01286 0.02008 Eigenvalues --- 0.02807 0.02995 0.03164 0.03835 0.04274 Eigenvalues --- 0.04454 0.04517 0.05341 0.06078 0.07248 Eigenvalues --- 0.08265 0.09605 0.10343 0.10425 0.10696 Eigenvalues --- 0.11954 0.12065 0.13121 0.15856 0.15999 Eigenvalues --- 0.16086 0.19238 0.27137 0.29397 0.32173 Eigenvalues --- 0.35601 0.35616 0.35621 0.35643 0.36506 Eigenvalues --- 0.36528 0.36658 0.36667 0.36871 0.36939 Eigenvalues --- 0.60695 0.62135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.93144440D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14026 -0.91606 -0.45104 0.36248 -0.13564 Iteration 1 RMS(Cart)= 0.05699131 RMS(Int)= 0.01498962 Iteration 2 RMS(Cart)= 0.02150944 RMS(Int)= 0.00107673 Iteration 3 RMS(Cart)= 0.00010831 RMS(Int)= 0.00107530 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85568 -0.00046 0.00170 -0.00340 -0.00131 2.85437 R2 2.97353 0.00126 0.00499 -0.00118 0.00476 2.97830 R3 2.05074 -0.00010 -0.00002 0.00018 0.00016 2.05090 R4 2.04700 -0.00002 0.00029 -0.00040 -0.00010 2.04690 R5 2.48558 0.00003 0.00006 0.00028 0.00088 2.48647 R6 2.03311 -0.00006 -0.00044 0.00010 -0.00034 2.03277 R7 7.86375 0.00082 0.32996 0.01602 0.34503 8.20878 R8 2.02795 0.00009 0.00054 -0.00033 0.00021 2.02816 R9 2.03077 0.00001 0.00012 0.00011 0.00023 2.03101 R10 2.48558 0.00003 0.00006 0.00028 0.00088 2.48647 R11 2.03077 0.00001 0.00012 0.00011 0.00023 2.03101 R12 2.02795 0.00009 0.00054 -0.00033 0.00021 2.02816 R13 2.85568 -0.00046 0.00170 -0.00340 -0.00131 2.85437 R14 2.03311 -0.00006 -0.00044 0.00010 -0.00034 2.03277 R15 2.04700 -0.00002 0.00029 -0.00039 -0.00010 2.04690 R16 2.05074 -0.00010 -0.00002 0.00018 0.00016 2.05090 A1 1.99633 -0.00003 0.00170 0.00124 0.00452 2.00086 A2 1.89776 0.00013 -0.00053 -0.00076 -0.00175 1.89600 A3 1.89869 -0.00003 -0.00034 0.00045 -0.00036 1.89833 A4 1.90251 -0.00018 -0.00162 -0.00230 -0.00436 1.89815 A5 1.89731 0.00004 0.00048 -0.00010 -0.00008 1.89723 A6 1.86701 0.00007 0.00025 0.00152 0.00194 1.86896 A7 2.16992 -0.00005 0.00335 -0.00179 0.00159 2.17150 A8 2.02634 0.00002 -0.00088 0.00027 -0.00068 2.02565 A9 2.08688 0.00003 -0.00243 0.00151 -0.00099 2.08589 A10 1.03626 -0.00001 -0.07145 -0.00310 -0.07584 0.96042 A11 2.13024 -0.00026 0.00282 -0.00496 -0.00373 2.12651 A12 2.12228 0.00030 0.00196 0.00207 0.00758 2.12986 A13 1.99946 -0.00056 -0.00593 -0.00246 -0.00807 1.99139 A14 1.69744 0.00030 0.06763 0.00391 0.07040 1.76784 A15 2.03064 -0.00003 -0.00478 0.00290 -0.00383 2.02681 A16 1.03626 -0.00001 -0.07145 -0.00310 -0.07584 0.96042 A17 1.69744 0.00030 0.06763 0.00391 0.07040 1.76784 A18 1.99946 -0.00056 -0.00593 -0.00246 -0.00807 1.99139 A19 2.12228 0.00030 0.00196 0.00207 0.00758 2.12986 A20 2.13024 -0.00026 0.00282 -0.00496 -0.00373 2.12651 A21 2.03064 -0.00003 -0.00478 0.00290 -0.00383 2.02681 A22 2.16992 -0.00005 0.00335 -0.00179 0.00159 2.17150 A23 2.08688 0.00003 -0.00243 0.00151 -0.00099 2.08589 A24 2.02634 0.00002 -0.00088 0.00027 -0.00068 2.02565 A25 1.99633 -0.00003 0.00170 0.00124 0.00452 2.00086 A26 1.89731 0.00004 0.00048 -0.00010 -0.00008 1.89723 A27 1.90251 -0.00018 -0.00162 -0.00230 -0.00436 1.89815 A28 1.89869 -0.00003 -0.00034 0.00045 -0.00036 1.89833 A29 1.89776 0.00013 -0.00053 -0.00076 -0.00176 1.89600 A30 1.86701 0.00007 0.00025 0.00152 0.00194 1.86896 D1 1.94744 0.00004 0.08677 0.00351 0.09028 2.03771 D2 -1.20494 0.00016 0.08109 0.00205 0.08315 -1.12179 D3 -2.20487 -0.00011 0.08546 0.00082 0.08641 -2.11846 D4 0.92594 0.00001 0.07977 -0.00064 0.07929 1.00522 D5 -0.17742 0.00003 0.08527 0.00246 0.08757 -0.08986 D6 2.95339 0.00015 0.07958 0.00100 0.08044 3.03383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12562 0.00003 -0.00110 -0.00135 -0.00256 -2.12817 D9 2.12828 0.00002 -0.00070 -0.00185 -0.00244 2.12584 D10 -2.12828 -0.00002 0.00069 0.00185 0.00244 -2.12584 D11 2.02929 0.00001 -0.00040 0.00050 -0.00012 2.02917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12562 -0.00003 0.00109 0.00135 0.00255 2.12817 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02929 -0.00001 0.00040 -0.00050 0.00011 -2.02918 D16 -1.39322 -0.00001 -0.04116 0.00066 -0.03963 -1.43285 D17 3.11861 0.00058 0.00490 0.00302 0.00817 3.12678 D18 -0.01549 0.00018 -0.00427 0.00225 -0.00302 -0.01850 D19 1.75951 -0.00014 -0.03530 0.00217 -0.03228 1.72723 D20 -0.01184 0.00046 0.01076 0.00454 0.01552 0.00367 D21 3.13724 0.00006 0.00159 0.00376 0.00433 3.14158 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13936 0.00017 -0.01830 0.00072 -0.02125 2.11811 D24 -1.99056 0.00007 0.01258 0.00552 0.01652 -1.97404 D25 1.99056 -0.00007 -0.01258 -0.00552 -0.01652 1.97403 D26 -2.15327 0.00010 -0.03088 -0.00480 -0.03777 -2.19104 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.13936 -0.00017 0.01830 -0.00072 0.02125 -2.11811 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.15326 -0.00010 0.03088 0.00480 0.03777 2.19104 D31 1.39323 0.00001 0.04116 -0.00066 0.03963 1.43285 D32 -1.75950 0.00014 0.03530 -0.00217 0.03228 -1.72722 D33 0.01549 -0.00018 0.00427 -0.00225 0.00302 0.01850 D34 -3.13724 -0.00006 -0.00159 -0.00376 -0.00433 -3.14158 D35 -3.11861 -0.00058 -0.00490 -0.00302 -0.00817 -3.12678 D36 0.01184 -0.00046 -0.01076 -0.00454 -0.01552 -0.00367 D37 -1.94744 -0.00004 -0.08677 -0.00351 -0.09028 -2.03771 D38 0.17742 -0.00003 -0.08527 -0.00246 -0.08756 0.08986 D39 2.20487 0.00011 -0.08545 -0.00082 -0.08641 2.11846 D40 1.20494 -0.00016 -0.08108 -0.00205 -0.08315 1.12179 D41 -2.95338 -0.00015 -0.07959 -0.00100 -0.08044 -3.03383 D42 -0.92594 -0.00001 -0.07977 0.00064 -0.07929 -1.00522 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.313637 0.001800 NO RMS Displacement 0.069737 0.001200 NO Predicted change in Energy=-2.012360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074268 0.788023 0.257978 2 6 0 -0.107324 1.417775 -0.441140 3 6 0 -1.007349 2.171951 0.152538 4 6 0 -1.007350 -2.171951 0.152539 5 6 0 -0.107325 -1.417775 -0.441140 6 6 0 1.074268 -0.788024 0.257976 7 1 0 1.985096 1.136983 -0.217917 8 1 0 -0.184231 1.233551 -1.498147 9 1 0 -0.184234 -1.233550 -1.498147 10 1 0 1.097967 -1.135361 1.283675 11 1 0 1.985096 -1.136982 -0.217922 12 1 0 1.097963 1.135358 1.283677 13 1 0 -1.824450 2.610166 -0.388010 14 1 0 -0.969631 2.382358 1.205828 15 1 0 -0.969630 -2.382359 1.205828 16 1 0 -1.824451 -2.610166 -0.388008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510468 0.000000 3 C 2.501900 1.315781 0.000000 4 C 3.620179 3.748151 4.343902 0.000000 5 C 2.598167 2.835551 3.748151 1.315781 0.000000 6 C 1.576047 2.598167 3.620179 2.501900 1.510468 7 H 1.085291 2.122945 3.187966 4.476719 3.309810 8 H 2.205967 1.075694 2.069512 3.872949 2.855295 9 H 2.958810 2.855294 3.872947 2.069512 1.075694 10 H 2.179913 3.308507 4.080458 2.605061 2.123081 11 H 2.182139 3.309808 4.476718 3.187966 2.122945 12 H 1.083172 2.123081 2.605061 4.080455 3.308505 13 H 3.484261 2.091206 1.073256 4.881444 4.379002 14 H 2.760045 2.094397 1.074762 4.674674 4.230496 15 H 3.889378 4.230496 4.674675 1.074762 2.094397 16 H 4.513043 4.379002 4.881443 1.073256 2.091206 6 7 8 9 10 6 C 0.000000 7 H 2.182140 0.000000 8 H 2.958810 2.520773 0.000000 9 H 2.205967 3.458961 2.467101 0.000000 10 H 1.083172 2.864494 3.872249 3.064672 0.000000 11 H 1.085291 2.273965 3.458957 2.520772 1.744073 12 H 2.179913 1.744073 3.064672 3.872248 2.270719 13 H 4.513044 4.088012 2.412010 4.323988 5.036271 14 H 3.889379 3.508336 3.041068 4.582917 4.081099 15 H 2.760045 4.810741 4.582919 3.041068 2.415785 16 H 3.484261 5.346280 4.323990 2.412010 3.675609 11 12 13 14 15 11 H 0.000000 12 H 2.864495 0.000000 13 H 5.346278 3.675609 0.000000 14 H 4.810741 2.415785 1.822891 0.000000 15 H 3.508337 4.081095 5.310024 4.764718 0.000000 16 H 4.088013 5.036268 5.220333 5.310022 1.822891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788023 1.101933 -0.121646 2 6 0 1.417776 -0.153069 0.435037 3 6 0 2.171951 -0.977791 -0.259464 4 6 0 -2.171951 -0.977791 -0.259465 5 6 0 -1.417775 -0.153069 0.435037 6 6 0 -0.788024 1.101933 -0.121644 7 1 0 1.136983 1.951109 0.457133 8 1 0 1.233551 -0.352610 1.475884 9 1 0 -1.233550 -0.352612 1.475884 10 1 0 -1.135361 1.244980 -1.137595 11 1 0 -1.136982 1.951108 0.457138 12 1 0 1.135358 1.244977 -1.137598 13 1 0 2.610167 -1.852309 0.182197 14 1 0 2.382358 -0.817605 -1.301186 15 1 0 -2.382359 -0.817604 -1.301186 16 1 0 -2.610166 -1.852310 0.182196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6550343 2.2243136 1.7935633 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 218.6736687133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683018465 A.U. after 12 cycles Convg = 0.2703D-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 -0.000212654 0.000049405 -0.000016586 2 6 0.000117001 0.000078063 0.000279788 3 6 -0.000337419 0.000276476 -0.000049876 4 6 -0.000337408 -0.000276472 -0.000049874 5 6 0.000116952 -0.000078093 0.000279812 6 6 -0.000212605 -0.000049380 -0.000016694 7 1 0.000085420 -0.000036969 0.000086993 8 1 -0.000101044 0.000267830 0.000110884 9 1 -0.000101053 -0.000267834 0.000110888 10 1 0.000130114 -0.000035230 -0.000049420 11 1 0.000085431 0.000036922 0.000087003 12 1 0.000130090 0.000035268 -0.000049411 13 1 -0.000070244 -0.000053738 -0.000218592 14 1 0.000388825 -0.000263659 -0.000143155 15 1 0.000388841 0.000263657 -0.000143161 16 1 -0.000070248 0.000053754 -0.000218598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388841 RMS 0.000178729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000305934 RMS 0.000120603 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.99D-04 DEPred=-2.01D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.4000D+00 1.4606D+00 Trust test= 9.91D-01 RLast= 4.87D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00362 0.01232 0.01239 0.02017 Eigenvalues --- 0.02752 0.02938 0.03140 0.03774 0.03943 Eigenvalues --- 0.04209 0.04499 0.05338 0.06062 0.07399 Eigenvalues --- 0.08339 0.09636 0.10512 0.10909 0.10968 Eigenvalues --- 0.11624 0.11730 0.13283 0.15254 0.15997 Eigenvalues --- 0.16122 0.19416 0.27308 0.29441 0.32315 Eigenvalues --- 0.35601 0.35621 0.35621 0.35643 0.36506 Eigenvalues --- 0.36531 0.36658 0.36680 0.36871 0.36941 Eigenvalues --- 0.61012 0.61475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.79392747D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82659 0.41095 -0.28568 0.03580 0.01234 Iteration 1 RMS(Cart)= 0.00378883 RMS(Int)= 0.00005578 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00005497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85437 0.00006 0.00084 -0.00073 0.00016 2.85453 R2 2.97830 0.00016 0.00074 0.00053 0.00139 2.97968 R3 2.05090 0.00002 -0.00014 0.00015 0.00001 2.05091 R4 2.04690 -0.00003 0.00009 -0.00018 -0.00009 2.04681 R5 2.48647 -0.00031 -0.00018 -0.00013 -0.00024 2.48622 R6 2.03277 -0.00015 -0.00003 -0.00032 -0.00035 2.03241 R7 8.20878 0.00019 -0.01126 0.01012 -0.00125 8.20753 R8 2.02816 0.00014 0.00012 0.00019 0.00032 2.02848 R9 2.03101 -0.00018 0.00000 -0.00039 -0.00039 2.03062 R10 2.48647 -0.00031 -0.00018 -0.00013 -0.00024 2.48622 R11 2.03101 -0.00018 0.00000 -0.00039 -0.00039 2.03062 R12 2.02816 0.00014 0.00012 0.00019 0.00032 2.02848 R13 2.85437 0.00006 0.00084 -0.00073 0.00016 2.85453 R14 2.03277 -0.00015 -0.00003 -0.00032 -0.00035 2.03241 R15 2.04690 -0.00003 0.00009 -0.00018 -0.00009 2.04681 R16 2.05090 0.00002 -0.00014 0.00015 0.00001 2.05091 A1 2.00086 0.00008 0.00113 0.00082 0.00195 2.00280 A2 1.89600 0.00004 0.00051 -0.00014 0.00037 1.89638 A3 1.89833 0.00000 0.00031 -0.00035 -0.00003 1.89830 A4 1.89815 -0.00003 -0.00068 -0.00031 -0.00102 1.89713 A5 1.89723 -0.00005 -0.00115 0.00085 -0.00027 1.89696 A6 1.86896 -0.00005 -0.00021 -0.00100 -0.00122 1.86774 A7 2.17150 0.00010 -0.00024 0.00056 0.00047 2.17197 A8 2.02565 0.00018 0.00045 0.00055 0.00093 2.02658 A9 2.08589 -0.00028 -0.00020 -0.00114 -0.00142 2.08448 A10 0.96042 0.00002 0.00464 -0.00149 0.00309 0.96351 A11 2.12651 0.00001 0.00151 -0.00088 0.00067 2.12718 A12 2.12986 -0.00026 -0.00125 -0.00181 -0.00308 2.12678 A13 1.99139 -0.00001 0.00159 0.00033 0.00206 1.99345 A14 1.76784 -0.00020 -0.00706 0.00106 -0.00599 1.76185 A15 2.02681 0.00025 -0.00024 0.00269 0.00241 2.02922 A16 0.96042 0.00002 0.00464 -0.00149 0.00309 0.96351 A17 1.76784 -0.00020 -0.00706 0.00106 -0.00599 1.76185 A18 1.99139 -0.00001 0.00159 0.00033 0.00206 1.99345 A19 2.12986 -0.00026 -0.00125 -0.00181 -0.00308 2.12678 A20 2.12651 0.00001 0.00151 -0.00088 0.00067 2.12718 A21 2.02681 0.00025 -0.00024 0.00269 0.00241 2.02922 A22 2.17150 0.00010 -0.00024 0.00056 0.00047 2.17197 A23 2.08589 -0.00028 -0.00020 -0.00114 -0.00142 2.08448 A24 2.02565 0.00018 0.00045 0.00055 0.00093 2.02658 A25 2.00086 0.00008 0.00113 0.00082 0.00195 2.00280 A26 1.89723 -0.00005 -0.00115 0.00085 -0.00027 1.89696 A27 1.89815 -0.00003 -0.00068 -0.00031 -0.00102 1.89713 A28 1.89833 0.00000 0.00031 -0.00035 -0.00003 1.89830 A29 1.89600 0.00004 0.00051 -0.00014 0.00037 1.89638 A30 1.86896 -0.00005 -0.00021 -0.00100 -0.00122 1.86774 D1 2.03771 -0.00009 -0.00625 0.00129 -0.00490 2.03281 D2 -1.12179 -0.00007 -0.00585 -0.00054 -0.00632 -1.12811 D3 -2.11846 -0.00004 -0.00597 0.00135 -0.00461 -2.12307 D4 1.00522 -0.00003 -0.00557 -0.00049 -0.00603 0.99919 D5 -0.08986 -0.00008 -0.00577 -0.00011 -0.00587 -0.09573 D6 3.03383 -0.00006 -0.00537 -0.00194 -0.00729 3.02654 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12817 -0.00002 -0.00032 -0.00075 -0.00109 -2.12927 D9 2.12584 0.00009 0.00094 0.00014 0.00105 2.12689 D10 -2.12584 -0.00009 -0.00094 -0.00014 -0.00105 -2.12690 D11 2.02917 -0.00011 -0.00125 -0.00090 -0.00214 2.02703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12817 0.00002 0.00032 0.00075 0.00109 2.12926 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02918 0.00011 0.00125 0.00089 0.00214 -2.02703 D16 -1.43285 0.00007 0.00422 -0.00012 0.00419 -1.42866 D17 3.12678 0.00007 0.00048 -0.00031 0.00027 3.12705 D18 -0.01850 0.00002 -0.00134 0.00175 0.00041 -0.01809 D19 1.72723 0.00004 0.00381 0.00176 0.00563 1.73286 D20 0.00367 0.00005 0.00007 0.00156 0.00171 0.00538 D21 3.14158 -0.00001 -0.00176 0.00363 0.00185 -3.13976 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11811 -0.00019 0.00242 -0.00269 -0.00023 2.11788 D24 -1.97404 -0.00003 -0.00190 0.00156 -0.00024 -1.97428 D25 1.97403 0.00003 0.00190 -0.00156 0.00024 1.97428 D26 -2.19104 -0.00017 0.00432 -0.00424 0.00002 -2.19102 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11811 0.00019 -0.00242 0.00268 0.00023 -2.11789 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19104 0.00017 -0.00432 0.00424 -0.00002 2.19102 D31 1.43285 -0.00007 -0.00422 0.00012 -0.00419 1.42866 D32 -1.72722 -0.00004 -0.00381 -0.00176 -0.00563 -1.73286 D33 0.01850 -0.00002 0.00134 -0.00175 -0.00041 0.01809 D34 -3.14158 0.00001 0.00176 -0.00363 -0.00185 3.13976 D35 -3.12678 -0.00007 -0.00048 0.00031 -0.00027 -3.12704 D36 -0.00367 -0.00005 -0.00007 -0.00156 -0.00171 -0.00538 D37 -2.03771 0.00009 0.00625 -0.00129 0.00491 -2.03281 D38 0.08986 0.00008 0.00577 0.00011 0.00587 0.09573 D39 2.11846 0.00004 0.00597 -0.00134 0.00461 2.12308 D40 1.12179 0.00007 0.00585 0.00054 0.00632 1.12811 D41 -3.03383 0.00006 0.00537 0.00195 0.00729 -3.02654 D42 -1.00522 0.00003 0.00557 0.00049 0.00603 -0.99919 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.018587 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-7.292467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073707 0.788390 0.257145 2 6 0 -0.106796 1.420850 -0.441546 3 6 0 -1.008772 2.171619 0.153202 4 6 0 -1.008772 -2.171619 0.153203 5 6 0 -0.106797 -1.420850 -0.441546 6 6 0 1.073708 -0.788391 0.257142 7 1 0 1.985420 1.136304 -0.217834 8 1 0 -0.181359 1.243387 -1.499687 9 1 0 -0.181362 -1.243386 -1.499687 10 1 0 1.098389 -1.135438 1.282864 11 1 0 1.985419 -1.136303 -0.217840 12 1 0 1.098385 1.135434 1.282867 13 1 0 -1.825288 2.611916 -0.386870 14 1 0 -0.970955 2.375669 1.207530 15 1 0 -0.970953 -2.375670 1.207531 16 1 0 -1.825290 -2.611916 -0.386867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510550 0.000000 3 C 2.502168 1.315652 0.000000 4 C 3.620660 3.751416 4.343238 0.000000 5 C 2.600481 2.841700 3.751415 1.315652 0.000000 6 C 1.576781 2.600481 3.620661 2.502168 1.510550 7 H 1.085297 2.123295 3.189785 4.477188 3.311564 8 H 2.206506 1.075507 2.068398 3.883159 2.867643 9 H 2.964754 2.867643 3.883157 2.068398 1.075507 10 H 2.180326 3.310690 4.080795 2.605750 2.123093 11 H 2.182034 3.311562 4.477187 3.189786 2.123295 12 H 1.083123 2.123093 2.605750 4.080791 3.310688 13 H 3.484850 2.091613 1.073424 4.882683 4.383994 14 H 2.757414 2.092344 1.074558 4.668069 4.228449 15 H 3.885247 4.228450 4.668070 1.074558 2.092344 16 H 4.514534 4.383995 4.882682 1.073424 2.091613 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 2.964753 2.519830 0.000000 9 H 2.206506 3.464248 2.486772 0.000000 10 H 1.083123 2.863517 3.878034 3.064638 0.000000 11 H 1.085297 2.272607 3.464243 2.519829 1.743255 12 H 2.180327 1.743255 3.064638 3.878033 2.270872 13 H 4.514534 4.089927 2.411169 4.336382 5.037714 14 H 3.885249 3.508253 3.038840 4.588032 4.076240 15 H 2.757414 4.806846 4.588034 3.038840 2.413716 16 H 3.484850 5.347825 4.336385 2.411169 3.676396 11 12 13 14 15 11 H 0.000000 12 H 2.863520 0.000000 13 H 5.347823 3.676396 0.000000 14 H 4.806847 2.413716 1.824229 0.000000 15 H 3.508255 4.076235 5.305471 4.751339 0.000000 16 H 4.089927 5.037710 5.223832 5.305469 1.824229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788390 1.101434 -0.122544 2 6 0 1.420850 -0.151641 0.435631 3 6 0 2.171619 -0.979169 -0.258979 4 6 0 -2.171619 -0.979169 -0.258980 5 6 0 -1.420850 -0.151642 0.435631 6 6 0 -0.788391 1.101435 -0.122541 7 1 0 1.136304 1.952419 0.454213 8 1 0 1.243387 -0.347497 1.478158 9 1 0 -1.243385 -0.347500 1.478158 10 1 0 -1.135438 1.244009 -1.138606 11 1 0 -1.136303 1.952418 0.454220 12 1 0 1.135434 1.244005 -1.138610 13 1 0 2.611917 -1.852419 0.183526 14 1 0 2.375669 -0.820253 -1.301947 15 1 0 -2.375670 -0.820251 -1.301948 16 1 0 -2.611916 -1.852420 0.183524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6509230 2.2221726 1.7921331 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 218.6140321439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683025013 A.U. after 9 cycles Convg = 0.5481D-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 -0.000140736 -0.000077942 -0.000008166 2 6 0.000147001 -0.000098008 -0.000082373 3 6 -0.000147494 0.000182031 0.000171514 4 6 -0.000147493 -0.000182042 0.000171543 5 6 0.000146986 0.000098006 -0.000082365 6 6 -0.000140719 0.000077967 -0.000008207 7 1 0.000019585 -0.000011132 -0.000013587 8 1 -0.000015072 -0.000044497 -0.000059804 9 1 -0.000015075 0.000044498 -0.000059803 10 1 0.000025623 0.000018408 0.000036768 11 1 0.000019573 0.000011131 -0.000013594 12 1 0.000025602 -0.000018427 0.000036744 13 1 0.000073976 -0.000072812 -0.000057912 14 1 0.000037130 -0.000043393 0.000013580 15 1 0.000037141 0.000043380 0.000013577 16 1 0.000073971 0.000072832 -0.000057916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182042 RMS 0.000085307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152018 RMS 0.000040165 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.55D-06 DEPred=-7.29D-06 R= 8.98D-01 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4564D+00 7.9308D-02 Trust test= 8.98D-01 RLast= 2.64D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00362 0.01232 0.01325 0.02015 Eigenvalues --- 0.02762 0.02941 0.03083 0.03769 0.03954 Eigenvalues --- 0.04202 0.04612 0.05337 0.06065 0.07392 Eigenvalues --- 0.08358 0.09638 0.09653 0.10755 0.10888 Eigenvalues --- 0.11651 0.11940 0.13285 0.15541 0.15997 Eigenvalues --- 0.16641 0.19411 0.27546 0.29446 0.32295 Eigenvalues --- 0.35601 0.35617 0.35621 0.35665 0.36506 Eigenvalues --- 0.36597 0.36658 0.36750 0.36871 0.37653 Eigenvalues --- 0.61008 0.63555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.87471527D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98204 0.06106 -0.08658 0.04010 0.00339 Iteration 1 RMS(Cart)= 0.00131596 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85453 -0.00009 -0.00014 -0.00013 -0.00028 2.85425 R2 2.97968 -0.00015 0.00005 -0.00056 -0.00052 2.97916 R3 2.05091 0.00002 0.00001 0.00005 0.00006 2.05097 R4 2.04681 0.00003 -0.00002 0.00009 0.00007 2.04688 R5 2.48622 0.00014 0.00005 0.00013 0.00018 2.48640 R6 2.03241 0.00007 0.00000 0.00014 0.00014 2.03255 R7 8.20753 -0.00003 0.00480 0.00107 0.00588 8.21341 R8 2.02848 -0.00006 -0.00002 -0.00010 -0.00012 2.02836 R9 2.03062 0.00001 0.00001 -0.00003 -0.00002 2.03060 R10 2.48622 0.00014 0.00005 0.00013 0.00018 2.48640 R11 2.03062 0.00001 0.00001 -0.00003 -0.00002 2.03060 R12 2.02848 -0.00006 -0.00002 -0.00010 -0.00012 2.02836 R13 2.85453 -0.00009 -0.00014 -0.00013 -0.00028 2.85425 R14 2.03241 0.00007 0.00000 0.00014 0.00014 2.03255 R15 2.04681 0.00003 -0.00001 0.00009 0.00007 2.04688 R16 2.05091 0.00002 0.00001 0.00005 0.00006 2.05097 A1 2.00280 0.00000 0.00009 0.00004 0.00010 2.00290 A2 1.89638 0.00000 -0.00010 0.00004 -0.00005 1.89632 A3 1.89830 0.00003 -0.00008 0.00046 0.00039 1.89869 A4 1.89713 -0.00003 -0.00005 -0.00028 -0.00032 1.89681 A5 1.89696 -0.00001 0.00006 -0.00010 -0.00003 1.89693 A6 1.86774 0.00000 0.00008 -0.00017 -0.00009 1.86765 A7 2.17197 -0.00005 -0.00005 -0.00022 -0.00027 2.17170 A8 2.02658 0.00001 -0.00003 0.00023 0.00019 2.02677 A9 2.08448 0.00003 0.00008 0.00000 0.00008 2.08456 A10 0.96351 -0.00001 -0.00112 -0.00034 -0.00145 0.96205 A11 2.12718 -0.00005 -0.00026 -0.00035 -0.00056 2.12662 A12 2.12678 -0.00001 0.00032 -0.00039 -0.00014 2.12664 A13 1.99345 -0.00002 -0.00007 -0.00017 -0.00026 1.99319 A14 1.76185 -0.00002 0.00099 0.00000 0.00100 1.76285 A15 2.02922 0.00006 -0.00006 0.00074 0.00070 2.02992 A16 0.96351 -0.00001 -0.00112 -0.00034 -0.00145 0.96205 A17 1.76185 -0.00002 0.00099 0.00000 0.00100 1.76285 A18 1.99345 -0.00002 -0.00007 -0.00017 -0.00026 1.99319 A19 2.12678 -0.00001 0.00032 -0.00039 -0.00014 2.12664 A20 2.12718 -0.00005 -0.00026 -0.00035 -0.00056 2.12662 A21 2.02922 0.00006 -0.00006 0.00074 0.00070 2.02992 A22 2.17197 -0.00005 -0.00005 -0.00022 -0.00027 2.17170 A23 2.08448 0.00003 0.00008 0.00000 0.00008 2.08456 A24 2.02658 0.00001 -0.00003 0.00023 0.00019 2.02677 A25 2.00280 0.00000 0.00009 0.00004 0.00010 2.00290 A26 1.89696 -0.00001 0.00006 -0.00010 -0.00003 1.89693 A27 1.89713 -0.00003 -0.00005 -0.00028 -0.00032 1.89681 A28 1.89830 0.00003 -0.00008 0.00046 0.00039 1.89869 A29 1.89638 0.00000 -0.00010 0.00004 -0.00005 1.89632 A30 1.86774 0.00000 0.00008 -0.00017 -0.00009 1.86765 D1 2.03281 0.00003 0.00133 0.00044 0.00177 2.03458 D2 -1.12811 0.00004 0.00109 0.00092 0.00202 -1.12609 D3 -2.12307 -0.00001 0.00125 0.00013 0.00138 -2.12169 D4 0.99919 0.00000 0.00101 0.00062 0.00163 1.00082 D5 -0.09573 0.00001 0.00125 0.00020 0.00145 -0.09427 D6 3.02654 0.00002 0.00101 0.00068 0.00170 3.02824 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12927 -0.00003 -0.00001 -0.00054 -0.00055 -2.12981 D9 2.12689 -0.00002 -0.00011 -0.00014 -0.00025 2.12664 D10 -2.12690 0.00002 0.00011 0.00013 0.00024 -2.12665 D11 2.02703 -0.00002 0.00010 -0.00041 -0.00030 2.02672 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12926 0.00003 0.00001 0.00054 0.00055 2.12980 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02703 0.00002 -0.00010 0.00041 0.00030 -2.02673 D16 -1.42866 0.00002 -0.00054 -0.00003 -0.00057 -1.42923 D17 3.12705 0.00002 0.00003 0.00017 0.00019 3.12724 D18 -0.01809 -0.00001 -0.00015 0.00003 -0.00010 -0.01819 D19 1.73286 0.00001 -0.00029 -0.00053 -0.00082 1.73204 D20 0.00538 0.00001 0.00028 -0.00033 -0.00006 0.00532 D21 -3.13976 -0.00002 0.00010 -0.00047 -0.00035 -3.14011 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11788 0.00000 -0.00023 -0.00041 -0.00059 2.11730 D24 -1.97428 0.00005 0.00038 0.00040 0.00082 -1.97346 D25 1.97428 -0.00005 -0.00038 -0.00040 -0.00082 1.97345 D26 -2.19102 -0.00005 -0.00061 -0.00081 -0.00141 -2.19243 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11789 0.00000 0.00023 0.00041 0.00058 -2.11730 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19102 0.00005 0.00061 0.00081 0.00141 2.19242 D31 1.42866 -0.00002 0.00054 0.00003 0.00057 1.42923 D32 -1.73286 -0.00001 0.00029 0.00053 0.00082 -1.73204 D33 0.01809 0.00001 0.00015 -0.00003 0.00010 0.01819 D34 3.13976 0.00002 -0.00010 0.00047 0.00035 3.14011 D35 -3.12704 -0.00002 -0.00003 -0.00017 -0.00019 -3.12724 D36 -0.00538 -0.00001 -0.00028 0.00033 0.00006 -0.00532 D37 -2.03281 -0.00003 -0.00133 -0.00044 -0.00177 -2.03458 D38 0.09573 -0.00001 -0.00125 -0.00020 -0.00145 0.09428 D39 2.12308 0.00001 -0.00125 -0.00013 -0.00138 2.12169 D40 1.12811 -0.00004 -0.00109 -0.00092 -0.00202 1.12610 D41 -3.02654 -0.00002 -0.00101 -0.00068 -0.00170 -3.02823 D42 -0.99919 0.00000 -0.00101 -0.00061 -0.00163 -1.00082 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004939 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-4.182453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072996 0.788251 0.257461 2 6 0 -0.107123 1.420784 -0.441494 3 6 0 -1.008059 2.173176 0.152991 4 6 0 -1.008059 -2.173176 0.152993 5 6 0 -0.107124 -1.420784 -0.441494 6 6 0 1.072997 -0.788252 0.257457 7 1 0 1.984864 1.135846 -0.217525 8 1 0 -0.182611 1.241884 -1.499402 9 1 0 -0.182616 -1.241883 -1.499402 10 1 0 1.097925 -1.135281 1.283221 11 1 0 1.984863 -1.135844 -0.217534 12 1 0 1.097919 1.135275 1.283226 13 1 0 -1.824356 2.613193 -0.387517 14 1 0 -0.969289 2.378283 1.207068 15 1 0 -0.969286 -2.378284 1.207069 16 1 0 -1.824358 -2.613192 -0.387513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510402 0.000000 3 C 2.501943 1.315747 0.000000 4 C 3.621015 3.752552 4.346351 0.000000 5 C 2.600203 2.841569 3.752552 1.315747 0.000000 6 C 1.576503 2.600203 3.621016 2.501943 1.510402 7 H 1.085329 2.123149 3.189189 4.477108 3.311033 8 H 2.206558 1.075581 2.068592 3.882577 2.866125 9 H 2.963878 2.866124 3.882574 2.068592 1.075581 10 H 2.180087 3.310627 4.081479 2.605727 2.123276 11 H 2.181574 3.311029 4.477107 3.189190 2.123149 12 H 1.083163 2.123275 2.605726 4.081472 3.310624 13 H 3.484402 2.091326 1.073362 4.885470 4.384606 14 H 2.756970 2.092341 1.074546 4.672082 4.230129 15 H 3.885822 4.230130 4.672084 1.074546 2.092341 16 H 4.514473 4.384607 4.885469 1.073362 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.181574 0.000000 8 H 2.963876 2.520397 0.000000 9 H 2.206558 3.463347 2.483767 0.000000 10 H 1.083163 2.863026 3.877329 3.064986 0.000000 11 H 1.085329 2.271690 3.463340 2.520396 1.743252 12 H 2.180087 1.743252 3.064986 3.877328 2.270556 13 H 4.514474 4.089207 2.410830 4.335114 5.038070 14 H 3.885825 3.507155 3.038954 4.587966 4.077291 15 H 2.756970 4.806826 4.587969 3.038954 2.413342 16 H 3.484402 5.347370 4.335118 2.410830 3.676319 11 12 13 14 15 11 H 0.000000 12 H 2.863029 0.000000 13 H 5.347367 3.676318 0.000000 14 H 4.806828 2.413341 1.824561 0.000000 15 H 3.507157 4.077282 5.309302 4.756567 0.000000 16 H 4.089208 5.038064 5.226386 5.309299 1.824561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788251 1.100925 -0.122047 2 6 0 1.420785 -0.152229 0.435466 3 6 0 2.173176 -0.978218 -0.259401 4 6 0 -2.173175 -0.978218 -0.259403 5 6 0 -1.420784 -0.152231 0.435467 6 6 0 -0.788252 1.100925 -0.122043 7 1 0 1.135846 1.951618 0.455393 8 1 0 1.241885 -0.349783 1.477503 9 1 0 -1.241883 -0.349788 1.477503 10 1 0 -1.135281 1.244535 -1.138010 11 1 0 -1.135844 1.951616 0.455402 12 1 0 1.135275 1.244530 -1.138016 13 1 0 2.613193 -1.851644 0.182887 14 1 0 2.378283 -0.817579 -1.301887 15 1 0 -2.378284 -0.817577 -1.301887 16 1 0 -2.613192 -1.851645 0.182883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6565344 2.2204716 1.7915074 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 218.6136054865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683025474 A.U. after 9 cycles Convg = 0.1746D-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 -0.000003693 -0.000024430 -0.000015148 2 6 0.000017394 -0.000020429 -0.000004825 3 6 -0.000037516 0.000045299 0.000033028 4 6 -0.000037511 -0.000045304 0.000033064 5 6 0.000017381 0.000020438 -0.000004803 6 6 -0.000003676 0.000024437 -0.000015170 7 1 0.000007560 0.000014796 -0.000001164 8 1 0.000003673 -0.000010239 0.000002616 9 1 0.000003672 0.000010241 0.000002619 10 1 -0.000010130 -0.000006523 -0.000003699 11 1 0.000007545 -0.000014790 -0.000001186 12 1 -0.000010157 0.000006509 -0.000003707 13 1 0.000017598 -0.000011578 -0.000012059 14 1 0.000005132 -0.000012428 0.000001250 15 1 0.000005141 0.000012398 0.000001245 16 1 0.000017586 0.000011603 -0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045304 RMS 0.000017640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033617 RMS 0.000008234 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.62D-07 DEPred=-4.18D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.31D-03 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00362 0.01231 0.01324 0.02015 Eigenvalues --- 0.02746 0.02940 0.03237 0.03768 0.03948 Eigenvalues --- 0.04127 0.04618 0.05337 0.06026 0.07396 Eigenvalues --- 0.08360 0.08652 0.09653 0.10761 0.10899 Eigenvalues --- 0.11644 0.12292 0.13289 0.15997 0.16072 Eigenvalues --- 0.16659 0.19414 0.27262 0.29446 0.32196 Eigenvalues --- 0.35514 0.35601 0.35621 0.35700 0.36506 Eigenvalues --- 0.36578 0.36658 0.36817 0.36871 0.37720 Eigenvalues --- 0.61014 0.62035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.35293316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05963 -0.05342 0.00754 -0.03213 0.01838 Iteration 1 RMS(Cart)= 0.00030196 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85425 -0.00002 -0.00007 0.00002 -0.00005 2.85419 R2 2.97916 -0.00001 -0.00003 -0.00003 -0.00007 2.97909 R3 2.05097 0.00001 0.00001 0.00003 0.00004 2.05101 R4 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R5 2.48640 0.00003 0.00003 0.00004 0.00006 2.48646 R6 2.03255 0.00000 0.00001 -0.00001 0.00000 2.03255 R7 8.21341 0.00000 0.00094 0.00051 0.00145 8.21487 R8 2.02836 -0.00001 -0.00001 -0.00002 -0.00003 2.02833 R9 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R10 2.48640 0.00003 0.00003 0.00004 0.00006 2.48646 R11 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R12 2.02836 -0.00001 -0.00001 -0.00002 -0.00003 2.02833 R13 2.85425 -0.00002 -0.00007 0.00002 -0.00005 2.85419 R14 2.03255 0.00000 0.00001 -0.00001 0.00000 2.03255 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05097 0.00001 0.00001 0.00003 0.00004 2.05101 A1 2.00290 0.00000 0.00002 0.00001 0.00002 2.00292 A2 1.89632 0.00000 -0.00004 0.00005 0.00002 1.89634 A3 1.89869 -0.00001 -0.00001 -0.00013 -0.00013 1.89856 A4 1.89681 0.00001 -0.00002 0.00012 0.00011 1.89692 A5 1.89693 0.00001 0.00004 -0.00003 0.00001 1.89694 A6 1.86765 0.00000 0.00000 -0.00004 -0.00003 1.86761 A7 2.17170 0.00000 -0.00003 0.00004 0.00001 2.17171 A8 2.02677 -0.00001 0.00001 -0.00004 -0.00003 2.02674 A9 2.08456 0.00001 0.00002 0.00000 0.00002 2.08458 A10 0.96205 0.00000 -0.00025 -0.00010 -0.00034 0.96171 A11 2.12662 -0.00001 -0.00013 -0.00004 -0.00015 2.12647 A12 2.12664 0.00000 0.00006 -0.00006 -0.00003 2.12661 A13 1.99319 -0.00001 -0.00002 0.00004 0.00001 1.99320 A14 1.76285 0.00000 0.00021 -0.00004 0.00017 1.76302 A15 2.02992 0.00001 0.00007 0.00011 0.00018 2.03010 A16 0.96205 0.00000 -0.00025 -0.00010 -0.00034 0.96171 A17 1.76285 0.00000 0.00021 -0.00004 0.00017 1.76303 A18 1.99319 -0.00001 -0.00002 0.00004 0.00001 1.99320 A19 2.12664 0.00000 0.00006 -0.00006 -0.00003 2.12661 A20 2.12662 -0.00001 -0.00013 -0.00004 -0.00015 2.12647 A21 2.02992 0.00001 0.00007 0.00011 0.00018 2.03010 A22 2.17170 0.00000 -0.00003 0.00004 0.00001 2.17171 A23 2.08456 0.00001 0.00002 0.00000 0.00002 2.08458 A24 2.02677 -0.00001 0.00001 -0.00004 -0.00003 2.02674 A25 2.00290 0.00000 0.00002 0.00001 0.00002 2.00292 A26 1.89693 0.00001 0.00004 -0.00003 0.00001 1.89694 A27 1.89681 0.00001 -0.00002 0.00012 0.00011 1.89692 A28 1.89869 -0.00001 -0.00001 -0.00013 -0.00013 1.89856 A29 1.89632 0.00000 -0.00004 0.00005 0.00002 1.89634 A30 1.86765 0.00000 0.00000 -0.00004 -0.00003 1.86761 D1 2.03458 0.00000 0.00029 0.00011 0.00040 2.03499 D2 -1.12609 0.00000 0.00023 0.00014 0.00037 -1.12573 D3 -2.12169 0.00001 0.00026 0.00032 0.00058 -2.12112 D4 1.00082 0.00001 0.00019 0.00034 0.00054 1.00136 D5 -0.09427 0.00000 0.00024 0.00024 0.00047 -0.09380 D6 3.02824 0.00000 0.00017 0.00026 0.00043 3.02867 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.12981 0.00001 -0.00003 0.00017 0.00014 -2.12967 D9 2.12664 0.00000 -0.00005 0.00016 0.00012 2.12676 D10 -2.12665 0.00000 0.00005 -0.00017 -0.00012 -2.12678 D11 2.02672 0.00001 0.00001 0.00001 0.00002 2.02674 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.12980 -0.00001 0.00003 -0.00018 -0.00015 2.12966 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.02673 -0.00001 -0.00001 -0.00001 -0.00003 -2.02676 D16 -1.42923 0.00000 -0.00011 -0.00007 -0.00018 -1.42940 D17 3.12724 0.00000 -0.00001 -0.00009 -0.00010 3.12713 D18 -0.01819 -0.00001 -0.00001 -0.00015 -0.00016 -0.01835 D19 1.73204 0.00000 -0.00004 -0.00009 -0.00014 1.73190 D20 0.00532 0.00000 0.00005 -0.00011 -0.00006 0.00526 D21 -3.14011 -0.00001 0.00005 -0.00018 -0.00012 -3.14023 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11730 0.00000 -0.00009 -0.00003 -0.00009 2.11720 D24 -1.97346 0.00001 0.00015 0.00009 0.00026 -1.97320 D25 1.97345 -0.00001 -0.00015 -0.00010 -0.00026 1.97320 D26 -2.19243 -0.00001 -0.00024 -0.00012 -0.00035 -2.19278 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11730 0.00000 0.00009 0.00003 0.00009 -2.11721 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19242 0.00001 0.00024 0.00012 0.00035 2.19277 D31 1.42923 0.00000 0.00011 0.00007 0.00018 1.42941 D32 -1.73204 0.00000 0.00004 0.00009 0.00014 -1.73190 D33 0.01819 0.00001 0.00001 0.00015 0.00016 0.01835 D34 3.14011 0.00001 -0.00005 0.00018 0.00012 3.14023 D35 -3.12724 0.00000 0.00001 0.00009 0.00010 -3.12713 D36 -0.00532 0.00000 -0.00005 0.00012 0.00006 -0.00526 D37 -2.03458 0.00000 -0.00029 -0.00011 -0.00040 -2.03498 D38 0.09428 0.00000 -0.00024 -0.00023 -0.00047 0.09381 D39 2.12169 -0.00001 -0.00026 -0.00032 -0.00057 2.12112 D40 1.12610 0.00000 -0.00023 -0.00013 -0.00036 1.12573 D41 -3.02823 0.00000 -0.00017 -0.00026 -0.00043 -3.02866 D42 -1.00082 -0.00001 -0.00019 -0.00034 -0.00053 -1.00135 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.454872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,4) 4.3464 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7579 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6512 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7867 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.679 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.6861 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4294 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1254 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.4363 -DE/DX = 0.0 ! ! A10 A(2,3,4) 55.1217 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8462 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.8476 -DE/DX = 0.0 ! ! A13 A(4,3,13) 114.2013 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.004 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.3059 -DE/DX = 0.0 ! ! A16 A(3,4,5) 55.1216 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.0041 -DE/DX = 0.0 ! ! A18 A(3,4,16) 114.2012 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.8476 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.8462 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.3059 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.4294 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.4362 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.1254 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7579 -DE/DX = 0.0 ! ! A26 A(1,6,10) 108.6861 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.679 -DE/DX = 0.0 ! ! A28 A(5,6,10) 108.7867 -DE/DX = 0.0 ! ! A29 A(5,6,11) 108.6512 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.0084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.573 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -64.5204 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.5639 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.3427 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -5.4015 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 173.5051 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -122.0294 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 121.8478 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -121.8483 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 116.1226 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 122.0288 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -116.1231 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -81.8887 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 179.1776 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -1.0422 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 99.2385 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 0.3048 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -179.915 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 121.3123 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -113.0708 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 113.0706 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -125.617 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -121.3126 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 125.6167 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 81.8888 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -99.2384 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 1.0423 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 179.9151 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -179.1775 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -0.3047 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -116.5728 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 5.4017 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 121.5641 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 64.5206 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -173.5049 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -57.3425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072996 0.788251 0.257461 2 6 0 -0.107123 1.420784 -0.441494 3 6 0 -1.008059 2.173176 0.152991 4 6 0 -1.008059 -2.173176 0.152993 5 6 0 -0.107124 -1.420784 -0.441494 6 6 0 1.072997 -0.788252 0.257457 7 1 0 1.984864 1.135846 -0.217525 8 1 0 -0.182611 1.241884 -1.499402 9 1 0 -0.182616 -1.241883 -1.499402 10 1 0 1.097925 -1.135281 1.283221 11 1 0 1.984863 -1.135844 -0.217534 12 1 0 1.097919 1.135275 1.283226 13 1 0 -1.824356 2.613193 -0.387517 14 1 0 -0.969289 2.378283 1.207068 15 1 0 -0.969286 -2.378284 1.207069 16 1 0 -1.824358 -2.613192 -0.387513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510402 0.000000 3 C 2.501943 1.315747 0.000000 4 C 3.621015 3.752552 4.346351 0.000000 5 C 2.600203 2.841569 3.752552 1.315747 0.000000 6 C 1.576503 2.600203 3.621016 2.501943 1.510402 7 H 1.085329 2.123149 3.189189 4.477108 3.311033 8 H 2.206558 1.075581 2.068592 3.882577 2.866125 9 H 2.963878 2.866124 3.882574 2.068592 1.075581 10 H 2.180087 3.310627 4.081479 2.605727 2.123276 11 H 2.181574 3.311029 4.477107 3.189190 2.123149 12 H 1.083163 2.123275 2.605726 4.081472 3.310624 13 H 3.484402 2.091326 1.073362 4.885470 4.384606 14 H 2.756970 2.092341 1.074546 4.672082 4.230129 15 H 3.885822 4.230130 4.672084 1.074546 2.092341 16 H 4.514473 4.384607 4.885469 1.073362 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.181574 0.000000 8 H 2.963876 2.520397 0.000000 9 H 2.206558 3.463347 2.483767 0.000000 10 H 1.083163 2.863026 3.877329 3.064986 0.000000 11 H 1.085329 2.271690 3.463340 2.520396 1.743252 12 H 2.180087 1.743252 3.064986 3.877328 2.270556 13 H 4.514474 4.089207 2.410830 4.335114 5.038070 14 H 3.885825 3.507155 3.038954 4.587966 4.077291 15 H 2.756970 4.806826 4.587969 3.038954 2.413342 16 H 3.484402 5.347370 4.335118 2.410830 3.676319 11 12 13 14 15 11 H 0.000000 12 H 2.863029 0.000000 13 H 5.347367 3.676318 0.000000 14 H 4.806828 2.413341 1.824561 0.000000 15 H 3.507157 4.077282 5.309302 4.756567 0.000000 16 H 4.089208 5.038064 5.226386 5.309299 1.824561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788251 1.100925 -0.122047 2 6 0 1.420785 -0.152229 0.435466 3 6 0 2.173176 -0.978218 -0.259401 4 6 0 -2.173175 -0.978218 -0.259403 5 6 0 -1.420784 -0.152231 0.435467 6 6 0 -0.788252 1.100925 -0.122043 7 1 0 1.135846 1.951618 0.455393 8 1 0 1.241885 -0.349783 1.477503 9 1 0 -1.241883 -0.349788 1.477503 10 1 0 -1.135281 1.244535 -1.138010 11 1 0 -1.135844 1.951616 0.455402 12 1 0 1.135275 1.244530 -1.138016 13 1 0 2.613193 -1.851644 0.182887 14 1 0 2.378283 -0.817579 -1.301887 15 1 0 -2.378284 -0.817577 -1.301887 16 1 0 -2.613192 -1.851645 0.182883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6565344 2.2204716 1.7915074 ********************************************************************** 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 -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97383 -0.86741 Alpha occ. eigenvalues -- -0.77447 -0.73386 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58585 -0.56073 -0.52192 -0.49429 -0.48282 Alpha occ. eigenvalues -- -0.45683 -0.35930 -0.35723 Alpha virt. eigenvalues -- 0.18071 0.20812 0.27382 0.27747 0.30858 Alpha virt. eigenvalues -- 0.31411 0.33358 0.33516 0.35616 0.38018 Alpha virt. eigenvalues -- 0.41243 0.43386 0.45780 0.46630 0.58428 Alpha virt. eigenvalues -- 0.58884 0.63459 0.84355 0.93002 0.94794 Alpha virt. eigenvalues -- 0.95183 0.97832 1.01088 1.01898 1.08047 Alpha virt. eigenvalues -- 1.08248 1.08921 1.10395 1.12359 1.13132 Alpha virt. eigenvalues -- 1.17545 1.20611 1.27064 1.31017 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35950 1.37635 1.40339 1.41666 Alpha virt. eigenvalues -- 1.42749 1.46249 1.59598 1.69084 1.69381 Alpha virt. eigenvalues -- 1.76524 1.91987 1.96146 2.14990 2.23614 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449462 0.272959 -0.080415 0.001357 -0.065222 0.219784 2 C 0.272959 5.264750 0.549234 0.000063 -0.015077 -0.065222 3 C -0.080415 0.549234 5.188388 -0.000239 0.000063 0.001357 4 C 0.001357 0.000063 -0.000239 5.188388 0.549234 -0.080415 5 C -0.065222 -0.015077 0.000063 0.549234 5.264750 0.272959 6 C 0.219784 -0.065222 0.001357 -0.080415 0.272959 5.449462 7 H 0.386928 -0.050412 0.001022 -0.000034 0.002739 -0.045265 8 H -0.040169 0.399253 -0.040900 -0.000010 0.000224 -0.000008 9 H -0.000008 0.000224 -0.000010 -0.040900 0.399253 -0.040169 10 H -0.038781 0.002638 -0.000008 0.001159 -0.051260 0.394192 11 H -0.045265 0.002739 -0.000034 0.001022 -0.050412 0.386928 12 H 0.394192 -0.051260 0.001159 -0.000008 0.002638 -0.038781 13 H 0.002689 -0.051110 0.395916 0.000005 0.000013 -0.000067 14 H -0.001793 -0.055169 0.400197 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400197 -0.055169 -0.001793 16 H -0.000067 0.000013 0.000005 0.395916 -0.051110 0.002689 7 8 9 10 11 12 1 C 0.386928 -0.040169 -0.000008 -0.038781 -0.045265 0.394192 2 C -0.050412 0.399253 0.000224 0.002638 0.002739 -0.051260 3 C 0.001022 -0.040900 -0.000010 -0.000008 -0.000034 0.001159 4 C -0.000034 -0.000010 -0.040900 0.001159 0.001022 -0.000008 5 C 0.002739 0.000224 0.399253 -0.051260 -0.050412 0.002638 6 C -0.045265 -0.000008 -0.040169 0.394192 0.386928 -0.038781 7 H 0.508901 -0.000621 0.000061 0.001909 -0.003622 -0.024111 8 H -0.000621 0.460025 0.001106 -0.000007 0.000061 0.002229 9 H 0.000061 0.001106 0.460025 0.002229 -0.000621 -0.000007 10 H 0.001909 -0.000007 0.002229 0.491293 -0.024111 -0.004433 11 H -0.003622 0.000061 -0.000621 -0.024111 0.508901 0.001909 12 H -0.024111 0.002229 -0.000007 -0.004433 0.001909 0.491293 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002321 0.002467 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002689 -0.001793 0.000012 -0.000067 2 C -0.051110 -0.055169 0.000023 0.000013 3 C 0.395916 0.400197 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400197 0.395916 5 C 0.000013 0.000023 -0.055169 -0.051110 6 C -0.000067 0.000012 -0.001793 0.002689 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002467 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467956 -0.021785 0.000000 0.000000 14 H -0.021785 0.470790 0.000000 0.000000 15 H 0.000000 0.000000 0.470790 -0.021785 16 H 0.000000 0.000000 -0.021785 0.467956 Mulliken atomic charges: 1 1 C -0.455662 2 C -0.203647 3 C -0.415726 4 C -0.415726 5 C -0.203647 6 C -0.455662 7 H 0.222506 8 H 0.218557 9 H 0.218557 10 H 0.222649 11 H 0.222506 12 H 0.222649 13 H 0.208445 14 H 0.202879 15 H 0.202879 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010508 2 C 0.014910 3 C -0.004402 4 C -0.004402 5 C 0.014910 6 C -0.010508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3537 Z= 0.0894 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5597 YY= -38.2665 ZZ= -36.4908 XY= 0.0000 XZ= 0.0000 YZ= -0.5927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7874 YY= 0.5058 ZZ= 2.2816 XY= 0.0000 XZ= 0.0000 YZ= -0.5927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3044 ZZZ= -0.5622 XYY= 0.0000 XXY= -7.5963 XXZ= -4.7089 XZZ= 0.0000 YZZ= -0.2507 YYZ= 2.0023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.3542 YYYY= -256.3979 ZZZZ= -92.0505 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.7164 ZZZX= 0.0000 ZZZY= -2.1329 XXYY= -137.1892 XXZZ= -118.9588 YYZZ= -59.4622 XXYZ= -0.4970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186136054865D+02 E-N=-9.754818147676D+02 KE= 2.312653852384D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|MS8009|09-Nov-2011|0||# opt fre q hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.0729956518, 0.7882510507,0.2574608492|C,-0.1071226935,1.4207844017,-0.4414936919|C ,-1.0080587801,2.1731758094,0.1529913285|C,-1.0080588684,-2.1731756142 ,0.1529932853|C,-0.10712427,-1.4207841083,-0.4414938417|C,1.0729966953 ,-0.7882520119,0.2574574975|H,1.9848643609,1.1358460877,-0.2175249882| H,-0.1826113077,1.2418841788,-1.4994018978|H,-0.182616101,-1.241882929 7,-1.4994016471|H,1.0979254376,-1.1352805107,1.2832212064|H,1.98486348 14,-1.1358440257,-0.2175342389|H,1.0979188451,1.1352754725,1.283226089 4|H,-1.8243564569,2.6131931678,-0.3875170488|H,-0.9692887934,2.3782831 967,1.2070677539|H,-0.9692858434,-2.3782836019,1.2070694873|H,-1.82435 82575,-2.6131924331,-0.3875129432||Version=IA32W-G09RevB.01|State=1-A| HF=-231.6830255|RMSD=1.746e-009|RMSF=1.764e-005|Dipole=0.1422835,0.,-0 .0188208|Quadrupole=0.2923725,-2.072351,1.7799785,-0.0000012,0.2768874 ,-0.0000039|PG=C01 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 12:27:36 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Module3\boat_IRC_part1.chk Charge = 0 Multiplicity = 1 C,0,1.0729956518,0.7882510507,0.2574608492 C,0,-0.1071226935,1.4207844017,-0.4414936919 C,0,-1.0080587801,2.1731758094,0.1529913285 C,0,-1.0080588684,-2.1731756142,0.1529932853 C,0,-0.10712427,-1.4207841083,-0.4414938417 C,0,1.0729966953,-0.7882520119,0.2574574975 H,0,1.9848643609,1.1358460877,-0.2175249882 H,0,-0.1826113077,1.2418841788,-1.4994018978 H,0,-0.182616101,-1.2418829297,-1.4994016471 H,0,1.0979254376,-1.1352805107,1.2832212064 H,0,1.9848634814,-1.1358440257,-0.2175342389 H,0,1.0979188451,1.1352754725,1.2832260894 H,0,-1.8243564569,2.6131931678,-0.3875170488 H,0,-0.9692887934,2.3782831967,1.2070677539 H,0,-0.9692858434,-2.3782836019,1.2070694873 H,0,-1.8243582575,-2.6131924331,-0.3875129432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5765 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3157 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(3,4) 4.3464 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0734 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3157 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5104 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.7579 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.6512 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.7867 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.679 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 108.6861 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 107.0084 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.4294 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.1254 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.4363 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 55.1217 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.8462 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 121.8476 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 114.2013 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 101.004 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 116.3059 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 55.1216 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.0041 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 114.2012 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 121.8476 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 121.8462 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 116.3059 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.4294 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.4362 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 116.1254 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.7579 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 108.6861 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 108.679 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 108.7867 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 108.6512 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 107.0084 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 116.573 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -64.5204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -121.5639 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 57.3427 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -5.4015 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 173.5051 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -122.0294 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 121.8478 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -121.8483 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 116.1226 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 122.0288 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0003 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -116.1231 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -81.8887 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 179.1776 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -1.0422 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 99.2385 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 0.3048 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -179.915 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 121.3123 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -113.0708 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 113.0706 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -125.617 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -121.3126 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 125.6167 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 81.8888 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -99.2384 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 1.0423 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 179.9151 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -179.1775 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -0.3047 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -116.5728 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 5.4017 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 121.5641 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 64.5206 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -173.5049 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -57.3425 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072996 0.788251 0.257461 2 6 0 -0.107123 1.420784 -0.441494 3 6 0 -1.008059 2.173176 0.152991 4 6 0 -1.008059 -2.173176 0.152993 5 6 0 -0.107124 -1.420784 -0.441494 6 6 0 1.072997 -0.788252 0.257457 7 1 0 1.984864 1.135846 -0.217525 8 1 0 -0.182611 1.241884 -1.499402 9 1 0 -0.182616 -1.241883 -1.499402 10 1 0 1.097925 -1.135281 1.283221 11 1 0 1.984863 -1.135844 -0.217534 12 1 0 1.097919 1.135275 1.283226 13 1 0 -1.824356 2.613193 -0.387517 14 1 0 -0.969289 2.378283 1.207068 15 1 0 -0.969286 -2.378284 1.207069 16 1 0 -1.824358 -2.613192 -0.387513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510402 0.000000 3 C 2.501943 1.315747 0.000000 4 C 3.621015 3.752552 4.346351 0.000000 5 C 2.600203 2.841569 3.752552 1.315747 0.000000 6 C 1.576503 2.600203 3.621016 2.501943 1.510402 7 H 1.085329 2.123149 3.189189 4.477108 3.311033 8 H 2.206558 1.075581 2.068592 3.882577 2.866125 9 H 2.963878 2.866124 3.882574 2.068592 1.075581 10 H 2.180087 3.310627 4.081479 2.605727 2.123276 11 H 2.181574 3.311029 4.477107 3.189190 2.123149 12 H 1.083163 2.123275 2.605726 4.081472 3.310624 13 H 3.484402 2.091326 1.073362 4.885470 4.384606 14 H 2.756970 2.092341 1.074546 4.672082 4.230129 15 H 3.885822 4.230130 4.672084 1.074546 2.092341 16 H 4.514473 4.384607 4.885469 1.073362 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.181574 0.000000 8 H 2.963876 2.520397 0.000000 9 H 2.206558 3.463347 2.483767 0.000000 10 H 1.083163 2.863026 3.877329 3.064986 0.000000 11 H 1.085329 2.271690 3.463340 2.520396 1.743252 12 H 2.180087 1.743252 3.064986 3.877328 2.270556 13 H 4.514474 4.089207 2.410830 4.335114 5.038070 14 H 3.885825 3.507155 3.038954 4.587966 4.077291 15 H 2.756970 4.806826 4.587969 3.038954 2.413342 16 H 3.484402 5.347370 4.335118 2.410830 3.676319 11 12 13 14 15 11 H 0.000000 12 H 2.863029 0.000000 13 H 5.347367 3.676318 0.000000 14 H 4.806828 2.413341 1.824561 0.000000 15 H 3.507157 4.077282 5.309302 4.756567 0.000000 16 H 4.089208 5.038064 5.226386 5.309299 1.824561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788251 1.100925 -0.122047 2 6 0 1.420785 -0.152229 0.435466 3 6 0 2.173176 -0.978218 -0.259401 4 6 0 -2.173175 -0.978218 -0.259403 5 6 0 -1.420784 -0.152231 0.435467 6 6 0 -0.788252 1.100925 -0.122043 7 1 0 1.135846 1.951618 0.455393 8 1 0 1.241885 -0.349783 1.477503 9 1 0 -1.241883 -0.349788 1.477503 10 1 0 -1.135281 1.244535 -1.138010 11 1 0 -1.135844 1.951616 0.455402 12 1 0 1.135275 1.244530 -1.138016 13 1 0 2.613193 -1.851644 0.182887 14 1 0 2.378283 -0.817579 -1.301887 15 1 0 -2.378284 -0.817577 -1.301887 16 1 0 -2.613192 -1.851645 0.182883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6565344 2.2204716 1.7915074 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 218.6136054865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Module3\boat_IRC_part1.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) = -231.683025474 A.U. after 1 cycles Convg = 0.1966D-09 -V/T = 2.0018 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= 1.56D+01 1.86D+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= 8.53D-01 1.98D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.25D-01 1.53D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.96D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.15D-04 4.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-05 1.35D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-07 1.27D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.99D-08 4.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.13D-09 7.16D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.25D-11 6.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-13 1.22D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.48D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 6.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-10 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.89D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97383 -0.86741 Alpha occ. eigenvalues -- -0.77447 -0.73386 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58585 -0.56073 -0.52192 -0.49429 -0.48282 Alpha occ. eigenvalues -- -0.45683 -0.35930 -0.35723 Alpha virt. eigenvalues -- 0.18071 0.20812 0.27382 0.27747 0.30858 Alpha virt. eigenvalues -- 0.31411 0.33358 0.33516 0.35616 0.38018 Alpha virt. eigenvalues -- 0.41243 0.43386 0.45780 0.46630 0.58428 Alpha virt. eigenvalues -- 0.58884 0.63459 0.84355 0.93002 0.94794 Alpha virt. eigenvalues -- 0.95183 0.97832 1.01088 1.01898 1.08047 Alpha virt. eigenvalues -- 1.08248 1.08921 1.10395 1.12359 1.13132 Alpha virt. eigenvalues -- 1.17545 1.20611 1.27064 1.31017 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35950 1.37635 1.40339 1.41666 Alpha virt. eigenvalues -- 1.42749 1.46249 1.59598 1.69084 1.69381 Alpha virt. eigenvalues -- 1.76524 1.91987 1.96146 2.14990 2.23614 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449462 0.272959 -0.080415 0.001357 -0.065222 0.219784 2 C 0.272959 5.264750 0.549234 0.000063 -0.015077 -0.065222 3 C -0.080415 0.549234 5.188388 -0.000239 0.000063 0.001357 4 C 0.001357 0.000063 -0.000239 5.188388 0.549234 -0.080415 5 C -0.065222 -0.015077 0.000063 0.549234 5.264750 0.272959 6 C 0.219784 -0.065222 0.001357 -0.080415 0.272959 5.449462 7 H 0.386928 -0.050412 0.001022 -0.000034 0.002739 -0.045265 8 H -0.040169 0.399253 -0.040900 -0.000010 0.000224 -0.000008 9 H -0.000008 0.000224 -0.000010 -0.040900 0.399253 -0.040169 10 H -0.038781 0.002638 -0.000008 0.001159 -0.051260 0.394192 11 H -0.045265 0.002739 -0.000034 0.001022 -0.050412 0.386928 12 H 0.394192 -0.051260 0.001159 -0.000008 0.002638 -0.038781 13 H 0.002689 -0.051110 0.395916 0.000005 0.000013 -0.000067 14 H -0.001793 -0.055169 0.400197 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400197 -0.055169 -0.001793 16 H -0.000067 0.000013 0.000005 0.395916 -0.051110 0.002689 7 8 9 10 11 12 1 C 0.386928 -0.040169 -0.000008 -0.038781 -0.045265 0.394192 2 C -0.050412 0.399253 0.000224 0.002638 0.002739 -0.051260 3 C 0.001022 -0.040900 -0.000010 -0.000008 -0.000034 0.001159 4 C -0.000034 -0.000010 -0.040900 0.001159 0.001022 -0.000008 5 C 0.002739 0.000224 0.399253 -0.051260 -0.050412 0.002638 6 C -0.045265 -0.000008 -0.040169 0.394192 0.386928 -0.038781 7 H 0.508901 -0.000621 0.000061 0.001909 -0.003622 -0.024111 8 H -0.000621 0.460025 0.001106 -0.000007 0.000061 0.002229 9 H 0.000061 0.001106 0.460025 0.002229 -0.000621 -0.000007 10 H 0.001909 -0.000007 0.002229 0.491293 -0.024111 -0.004433 11 H -0.003622 0.000061 -0.000621 -0.024111 0.508901 0.001909 12 H -0.024111 0.002229 -0.000007 -0.004433 0.001909 0.491293 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002321 0.002467 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002689 -0.001793 0.000012 -0.000067 2 C -0.051110 -0.055169 0.000023 0.000013 3 C 0.395916 0.400197 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400197 0.395916 5 C 0.000013 0.000023 -0.055169 -0.051110 6 C -0.000067 0.000012 -0.001793 0.002689 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002467 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467956 -0.021785 0.000000 0.000000 14 H -0.021785 0.470790 0.000000 0.000000 15 H 0.000000 0.000000 0.470790 -0.021785 16 H 0.000000 0.000000 -0.021785 0.467956 Mulliken atomic charges: 1 1 C -0.455662 2 C -0.203647 3 C -0.415726 4 C -0.415726 5 C -0.203647 6 C -0.455662 7 H 0.222506 8 H 0.218557 9 H 0.218557 10 H 0.222649 11 H 0.222506 12 H 0.222649 13 H 0.208445 14 H 0.202879 15 H 0.202879 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010508 2 C 0.014910 3 C -0.004402 4 C -0.004402 5 C 0.014910 6 C -0.010508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103251 2 C 0.011447 3 C -0.131536 4 C -0.131536 5 C 0.011447 6 C 0.103251 7 H -0.038972 8 H 0.018204 9 H 0.018204 10 H -0.029429 11 H -0.038972 12 H -0.029429 13 H 0.032145 14 H 0.034890 15 H 0.034890 16 H 0.032145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034850 2 C 0.029651 3 C -0.064501 4 C -0.064501 5 C 0.029650 6 C 0.034851 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3537 Z= 0.0894 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5597 YY= -38.2665 ZZ= -36.4908 XY= 0.0000 XZ= 0.0000 YZ= -0.5927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7874 YY= 0.5058 ZZ= 2.2816 XY= 0.0000 XZ= 0.0000 YZ= -0.5927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3044 ZZZ= -0.5622 XYY= 0.0000 XXY= -7.5963 XXZ= -4.7089 XZZ= 0.0000 YZZ= -0.2507 YYZ= 2.0023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.3542 YYYY= -256.3979 ZZZZ= -92.0505 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.7164 ZZZX= 0.0000 ZZZY= -2.1329 XXYY= -137.1892 XXZZ= -118.9588 YYZZ= -59.4622 XXYZ= -0.4970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186136054865D+02 E-N=-9.754818147577D+02 KE= 2.312653852355D+02 Exact polarizability: 56.969 0.000 58.774 0.000 4.427 52.801 Approx polarizability: 41.313 0.000 49.490 0.000 5.571 49.783 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 --- -154.7760 -2.0371 -0.0007 0.0000 0.0003 0.5147 Low frequencies --- 1.9049 78.0770 111.2168 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -154.7760 78.0769 111.2168 Red. masses -- 1.7042 3.1336 2.3608 Frc consts -- 0.0241 0.0113 0.0172 IR Inten -- 0.1074 0.0348 0.0891 Raman Activ -- 4.2919 14.1682 3.8775 Depolar (P) -- 0.7500 0.7259 0.7500 Depolar (U) -- 0.8571 0.8412 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.13 0.00 -0.07 -0.02 0.04 0.08 0.08 2 6 -0.04 -0.06 -0.02 0.04 -0.05 -0.02 0.10 0.11 0.07 3 6 0.01 0.03 -0.07 0.27 0.11 0.04 -0.13 -0.02 -0.02 4 6 0.01 -0.03 0.07 -0.27 0.11 0.04 -0.13 0.02 0.02 5 6 -0.04 0.06 0.02 -0.04 -0.05 -0.02 0.10 -0.11 -0.07 6 6 0.02 -0.03 -0.13 0.00 -0.07 -0.02 0.04 -0.08 -0.08 7 1 -0.11 -0.09 0.38 -0.01 -0.06 -0.02 -0.10 0.09 0.15 8 1 -0.13 -0.22 -0.07 -0.10 -0.15 -0.06 0.32 0.23 0.13 9 1 -0.13 0.22 0.07 0.10 -0.15 -0.06 0.32 -0.23 -0.13 10 1 0.18 -0.27 -0.22 0.00 -0.06 -0.02 0.12 -0.17 -0.11 11 1 -0.11 0.09 -0.38 0.01 -0.06 -0.02 -0.10 -0.09 -0.15 12 1 0.18 0.27 0.22 0.00 -0.06 -0.02 0.12 0.17 0.11 13 1 -0.04 -0.04 -0.16 0.32 0.14 0.05 -0.11 -0.02 -0.03 14 1 0.11 0.18 -0.03 0.42 0.22 0.09 -0.36 -0.15 -0.08 15 1 0.11 -0.18 0.03 -0.42 0.22 0.09 -0.36 0.15 0.08 16 1 -0.04 0.04 0.16 -0.32 0.14 0.05 -0.11 0.02 0.03 4 5 6 A A A Frequencies -- 277.7497 419.0691 449.1885 Red. masses -- 1.9832 2.0733 2.1820 Frc consts -- 0.0901 0.2145 0.2594 IR Inten -- 0.0108 5.3379 0.5420 Raman Activ -- 9.6738 1.6003 4.4106 Depolar (P) -- 0.7499 0.7500 0.1402 Depolar (U) -- 0.8571 0.8571 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 -0.04 -0.12 0.05 0.03 0.10 0.04 2 6 0.18 0.05 0.05 0.01 -0.08 0.13 0.08 0.03 -0.12 3 6 0.03 0.00 -0.06 0.00 0.05 -0.05 0.07 -0.12 0.03 4 6 -0.03 0.00 -0.06 0.00 -0.05 0.05 -0.07 -0.12 0.03 5 6 -0.18 0.05 0.05 0.01 0.08 -0.13 -0.08 0.03 -0.12 6 6 -0.01 -0.05 0.02 -0.04 0.12 -0.05 -0.03 0.10 0.04 7 1 -0.02 0.01 -0.06 0.04 -0.07 -0.07 -0.02 -0.02 0.25 8 1 0.46 0.19 0.13 0.24 -0.06 0.18 0.07 0.06 -0.11 9 1 -0.46 0.19 0.13 0.24 0.06 -0.18 -0.07 0.06 -0.11 10 1 0.04 -0.09 0.00 0.00 0.28 -0.04 -0.04 0.35 0.08 11 1 0.02 0.01 -0.06 0.04 0.07 0.07 0.02 -0.02 0.25 12 1 -0.04 -0.09 0.00 0.00 -0.28 0.04 0.04 0.35 0.08 13 1 0.22 0.08 -0.07 0.29 0.12 -0.21 -0.06 -0.08 0.25 14 1 -0.29 -0.13 -0.14 -0.30 0.15 -0.09 0.20 -0.34 0.03 15 1 0.29 -0.13 -0.14 -0.30 -0.15 0.09 -0.20 -0.34 0.03 16 1 -0.22 0.08 -0.07 0.29 -0.12 0.21 0.06 -0.08 0.25 7 8 9 A A A Frequencies -- 464.6302 677.0980 773.2624 Red. masses -- 1.8340 1.4493 1.8244 Frc consts -- 0.2333 0.3915 0.6427 IR Inten -- 1.3489 9.8434 10.6909 Raman Activ -- 12.6671 14.8176 3.0265 Depolar (P) -- 0.7500 0.6301 0.7500 Depolar (U) -- 0.8571 0.7731 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.04 0.06 0.03 0.00 -0.11 0.01 0.03 2 6 -0.03 0.04 0.06 0.11 0.03 0.05 0.12 0.00 0.06 3 6 -0.07 0.09 -0.02 0.00 -0.03 -0.01 0.03 -0.06 -0.02 4 6 -0.07 -0.09 0.02 0.00 -0.03 -0.01 0.03 0.06 0.02 5 6 -0.03 -0.04 -0.06 -0.11 0.03 0.05 0.12 0.00 -0.06 6 6 0.12 -0.02 0.04 -0.06 0.03 0.00 -0.11 -0.01 -0.03 7 1 0.16 0.12 -0.21 0.05 0.15 -0.18 -0.17 0.14 -0.13 8 1 -0.26 -0.10 -0.01 -0.14 -0.16 -0.03 -0.04 -0.21 -0.01 9 1 -0.26 0.10 0.01 0.14 -0.16 -0.03 -0.04 0.21 0.01 10 1 0.08 0.18 0.08 0.03 -0.14 -0.06 -0.17 0.11 0.01 11 1 0.16 -0.12 0.21 -0.05 0.15 -0.18 -0.17 -0.14 0.13 12 1 0.08 -0.18 -0.08 -0.03 -0.14 -0.06 -0.17 -0.11 -0.01 13 1 -0.26 -0.10 -0.22 -0.37 -0.30 -0.17 -0.32 -0.31 -0.16 14 1 0.06 0.35 0.04 0.25 0.19 0.07 0.25 0.11 0.05 15 1 0.06 -0.35 -0.04 -0.25 0.19 0.07 0.25 -0.11 -0.05 16 1 -0.26 0.10 0.22 0.37 -0.30 -0.17 -0.32 0.31 0.16 10 11 12 A A A Frequencies -- 878.4494 894.6054 1022.8638 Red. masses -- 1.6041 1.9346 1.8032 Frc consts -- 0.7293 0.9122 1.1115 IR Inten -- 0.8406 1.6807 0.2456 Raman Activ -- 10.4578 15.6056 0.8311 Depolar (P) -- 0.2319 0.1701 0.7500 Depolar (U) -- 0.3765 0.2908 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.04 0.11 0.07 -0.10 0.00 0.12 -0.09 2 6 -0.04 -0.07 0.00 0.00 -0.08 0.08 -0.01 -0.07 0.05 3 6 0.03 -0.04 -0.01 0.02 -0.03 0.02 0.03 -0.07 0.03 4 6 -0.03 -0.04 -0.01 -0.02 -0.03 0.02 0.03 0.07 -0.03 5 6 0.04 -0.07 0.00 0.00 -0.08 0.08 -0.01 0.07 -0.05 6 6 -0.04 0.12 0.04 -0.11 0.07 -0.10 0.00 -0.12 0.09 7 1 0.38 0.20 -0.29 -0.06 -0.05 0.18 -0.10 0.07 0.03 8 1 0.08 -0.07 0.03 -0.02 0.05 0.10 -0.13 0.10 0.06 9 1 -0.08 -0.07 0.03 0.02 0.05 0.10 -0.13 -0.10 -0.06 10 1 0.18 -0.26 -0.09 -0.37 0.28 0.02 -0.07 -0.27 0.09 11 1 -0.38 0.20 -0.29 0.06 -0.05 0.18 -0.10 -0.07 -0.03 12 1 -0.18 -0.26 -0.09 0.37 0.28 0.02 -0.07 0.27 -0.09 13 1 0.23 0.09 0.03 0.23 -0.05 -0.24 0.33 -0.09 -0.31 14 1 -0.06 -0.10 -0.04 -0.20 0.19 0.01 -0.23 0.25 0.03 15 1 0.06 -0.10 -0.04 0.20 0.19 0.01 -0.23 -0.25 -0.03 16 1 -0.23 0.09 0.03 -0.23 -0.05 -0.24 0.33 0.09 0.31 13 14 15 A A A Frequencies -- 1073.4802 1077.2736 1108.5309 Red. masses -- 1.6014 3.6322 1.2343 Frc consts -- 1.0873 2.4836 0.8936 IR Inten -- 16.4663 1.5440 100.8215 Raman Activ -- 0.2943 15.8026 0.0666 Depolar (P) -- 0.7500 0.5769 0.7500 Depolar (U) -- 0.8571 0.7317 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.07 0.30 -0.11 0.05 0.00 0.02 0.01 2 6 -0.04 -0.04 0.01 -0.03 0.05 -0.05 -0.01 -0.01 0.00 3 6 -0.01 -0.02 -0.04 -0.06 0.07 -0.02 0.08 0.05 0.02 4 6 -0.01 0.02 0.04 0.06 0.07 -0.02 0.08 -0.05 -0.02 5 6 -0.04 0.04 -0.01 0.03 0.05 -0.05 -0.01 0.01 0.00 6 6 0.02 -0.13 -0.07 -0.30 -0.11 0.05 0.00 -0.02 -0.01 7 1 0.03 0.34 -0.25 0.31 -0.14 0.08 0.00 0.05 -0.04 8 1 0.07 -0.24 -0.01 0.03 0.05 -0.05 -0.19 -0.16 -0.06 9 1 0.07 0.24 0.01 -0.03 0.05 -0.05 -0.19 0.16 0.06 10 1 -0.06 0.25 0.01 -0.24 -0.16 0.02 0.01 0.03 0.00 11 1 0.03 -0.34 0.25 -0.31 -0.14 0.08 0.00 -0.05 0.04 12 1 -0.06 -0.25 -0.01 0.24 -0.16 0.02 0.01 -0.03 0.00 13 1 0.22 0.20 0.19 -0.05 0.24 0.29 -0.23 -0.14 -0.05 14 1 0.10 -0.17 -0.04 0.11 -0.12 -0.01 -0.46 -0.33 -0.15 15 1 0.10 0.17 0.04 -0.11 -0.12 -0.01 -0.46 0.33 0.15 16 1 0.22 -0.20 -0.19 0.05 0.24 0.29 -0.23 0.14 0.05 16 17 18 A A A Frequencies -- 1112.5962 1172.2429 1173.3987 Red. masses -- 1.2697 1.1744 1.3440 Frc consts -- 0.9260 0.9509 1.0903 IR Inten -- 45.5134 3.8622 5.4203 Raman Activ -- 3.9931 11.6698 0.1289 Depolar (P) -- 0.7115 0.6110 0.7500 Depolar (U) -- 0.8314 0.7586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 0.01 2 6 0.01 0.01 0.00 -0.06 -0.02 -0.04 -0.08 -0.06 -0.02 3 6 -0.08 -0.06 -0.02 0.04 0.01 0.03 0.05 0.03 0.01 4 6 0.08 -0.06 -0.02 -0.04 0.01 0.03 0.05 -0.03 -0.01 5 6 -0.01 0.01 0.00 0.06 -0.02 -0.04 -0.08 0.06 0.02 6 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.04 -0.01 7 1 -0.03 0.01 0.00 0.12 -0.07 0.03 0.04 0.05 -0.03 8 1 0.14 0.11 0.05 0.35 0.40 0.11 0.48 0.28 0.14 9 1 -0.14 0.11 0.05 -0.35 0.40 0.11 0.48 -0.28 -0.14 10 1 0.03 0.02 -0.01 0.12 0.02 -0.03 -0.04 0.04 0.02 11 1 0.03 0.01 0.00 -0.12 -0.07 0.03 0.04 -0.05 0.03 12 1 -0.03 0.02 -0.01 -0.12 0.02 -0.03 -0.04 -0.04 -0.02 13 1 0.30 0.18 0.07 -0.22 -0.22 -0.17 -0.29 -0.20 -0.10 14 1 0.45 0.32 0.14 0.05 0.18 0.05 0.08 0.05 0.02 15 1 -0.45 0.32 0.14 -0.05 0.18 0.05 0.08 -0.05 -0.02 16 1 -0.30 0.18 0.07 0.22 -0.22 -0.17 -0.29 0.20 0.10 19 20 21 A A A Frequencies -- 1195.7859 1292.1856 1403.7757 Red. masses -- 1.3039 1.8983 1.2456 Frc consts -- 1.0985 1.8675 1.4462 IR Inten -- 0.9522 2.7405 0.4053 Raman Activ -- 2.1979 0.5547 13.4841 Depolar (P) -- 0.4239 0.7500 0.4197 Depolar (U) -- 0.5954 0.8571 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.01 -0.01 0.14 -0.03 0.00 -0.05 2 6 -0.03 -0.05 0.05 -0.01 0.07 -0.10 0.04 -0.02 0.05 3 6 0.00 0.05 -0.05 0.02 -0.06 0.05 -0.02 0.03 -0.01 4 6 0.00 0.05 -0.05 0.02 0.06 -0.05 0.02 0.03 -0.01 5 6 0.03 -0.05 0.05 -0.01 -0.07 0.10 -0.04 -0.02 0.05 6 6 0.02 0.03 -0.03 -0.01 0.01 -0.14 0.03 0.00 -0.05 7 1 -0.15 0.07 -0.01 0.20 0.06 -0.11 0.48 -0.32 0.14 8 1 0.38 -0.15 0.11 -0.18 0.26 -0.09 -0.02 -0.08 0.03 9 1 -0.38 -0.15 0.11 -0.18 -0.26 0.09 0.02 -0.08 0.03 10 1 -0.26 -0.05 0.05 -0.14 0.27 -0.05 0.21 0.23 -0.08 11 1 0.15 0.07 -0.01 0.20 -0.06 0.11 -0.48 -0.32 0.14 12 1 0.26 -0.05 0.05 -0.14 -0.27 0.05 -0.21 0.23 -0.08 13 1 -0.24 0.04 0.21 0.18 -0.13 -0.26 -0.11 0.06 0.12 14 1 0.24 -0.21 -0.03 -0.18 0.22 0.04 0.05 -0.03 0.00 15 1 -0.24 -0.21 -0.03 -0.18 -0.22 -0.04 -0.05 -0.03 0.00 16 1 0.24 0.04 0.21 0.18 0.13 0.26 0.11 0.06 0.12 22 23 24 A A A Frequencies -- 1424.7451 1456.4312 1463.3589 Red. masses -- 1.0832 1.2064 1.2814 Frc consts -- 1.2955 1.5077 1.6167 IR Inten -- 0.1066 0.8726 0.3739 Raman Activ -- 36.2263 5.5598 10.5900 Depolar (P) -- 0.7500 0.0950 0.7500 Depolar (U) -- 0.8571 0.1735 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.07 -0.02 -0.01 0.01 0.00 0.03 2 6 0.03 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.02 0.07 3 6 -0.02 0.02 0.01 0.00 0.02 -0.02 0.02 0.00 -0.08 4 6 -0.02 -0.02 -0.01 0.00 0.02 -0.02 0.02 0.00 0.08 5 6 0.03 0.02 -0.02 0.01 -0.04 0.03 -0.01 0.02 -0.07 6 6 0.00 -0.02 -0.03 -0.07 -0.02 -0.01 0.01 0.00 -0.03 7 1 0.42 -0.17 0.07 -0.31 0.16 -0.05 0.01 0.01 0.00 8 1 0.03 -0.12 0.00 -0.04 0.05 0.05 -0.35 0.49 0.11 9 1 0.03 0.12 0.00 0.04 0.05 0.05 -0.35 -0.49 -0.11 10 1 -0.46 -0.19 0.10 0.48 0.29 -0.15 -0.14 -0.02 0.02 11 1 0.42 0.17 -0.07 0.31 0.16 -0.05 0.01 -0.01 0.00 12 1 -0.46 0.19 -0.10 -0.48 0.29 -0.15 -0.14 0.02 -0.02 13 1 -0.06 0.04 0.08 -0.03 0.06 0.09 -0.02 0.02 0.02 14 1 -0.03 0.04 0.02 0.02 -0.07 -0.03 0.18 -0.24 -0.09 15 1 -0.03 -0.04 -0.02 -0.02 -0.07 -0.03 0.18 0.24 0.09 16 1 -0.06 -0.04 -0.08 0.03 0.06 0.09 -0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 1477.6993 1508.4456 1616.5509 Red. masses -- 1.2426 1.3308 1.1744 Frc consts -- 1.5986 1.7841 1.8082 IR Inten -- 0.6625 2.3439 3.0125 Raman Activ -- 24.2175 1.7709 16.1893 Depolar (P) -- 0.3147 0.7500 0.2790 Depolar (U) -- 0.4787 0.8571 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.09 -0.07 0.03 0.02 -0.01 -0.01 2 6 -0.01 0.00 0.06 0.00 -0.02 -0.02 -0.04 0.06 0.02 3 6 0.03 -0.01 -0.08 -0.01 0.01 0.01 -0.01 0.01 0.02 4 6 -0.03 -0.01 -0.08 -0.01 -0.01 -0.01 0.01 0.01 0.02 5 6 0.01 0.00 0.06 0.00 0.02 0.02 0.04 0.06 0.02 6 6 0.02 0.00 0.01 0.09 0.07 -0.03 -0.02 -0.01 -0.01 7 1 0.04 -0.01 0.01 -0.46 0.22 -0.08 0.00 -0.08 0.11 8 1 -0.36 0.48 0.09 0.03 -0.02 -0.02 0.11 -0.18 0.01 9 1 0.36 0.48 0.09 0.03 0.02 0.02 -0.11 -0.18 0.01 10 1 -0.10 -0.08 0.04 -0.39 -0.17 0.09 0.11 -0.01 -0.05 11 1 -0.04 -0.01 0.01 -0.46 -0.22 0.08 0.00 -0.08 0.11 12 1 0.10 -0.08 0.04 -0.39 0.17 -0.09 -0.11 -0.01 -0.05 13 1 0.01 -0.01 -0.03 -0.03 0.04 0.08 0.20 -0.12 -0.42 14 1 0.19 -0.24 -0.09 -0.08 0.08 0.01 0.23 -0.36 0.00 15 1 -0.19 -0.24 -0.09 -0.08 -0.08 -0.01 -0.23 -0.36 0.00 16 1 -0.01 -0.01 -0.03 -0.03 -0.04 -0.08 -0.20 -0.12 -0.42 28 29 30 A A A Frequencies -- 1617.1814 1645.8382 1670.5485 Red. masses -- 1.1856 1.0825 1.0906 Frc consts -- 1.8268 1.7276 1.7933 IR Inten -- 0.4717 3.9621 8.0931 Raman Activ -- 15.6186 12.6332 15.0269 Depolar (P) -- 0.7500 0.7500 0.7032 Depolar (U) -- 0.8571 0.8571 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.02 0.05 -0.02 0.01 0.05 -0.02 2 6 0.05 -0.06 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 3 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.05 0.06 0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.02 -0.05 0.02 -0.01 0.05 -0.02 7 1 0.04 0.05 -0.09 -0.19 -0.19 0.41 -0.19 -0.18 0.41 8 1 -0.10 0.17 -0.01 -0.02 0.01 -0.01 -0.03 0.01 0.00 9 1 -0.10 -0.17 0.01 -0.02 -0.01 0.01 0.03 0.01 0.00 10 1 0.15 0.00 -0.05 -0.15 0.45 0.13 0.18 -0.44 -0.14 11 1 0.04 -0.05 0.09 -0.19 0.19 -0.41 0.19 -0.18 0.41 12 1 0.15 0.00 0.05 -0.15 -0.45 -0.13 -0.18 -0.44 -0.14 13 1 -0.21 0.12 0.42 -0.03 0.02 0.06 -0.03 0.02 0.08 14 1 -0.23 0.36 0.00 -0.04 0.05 0.00 -0.05 0.06 -0.01 15 1 -0.23 -0.36 0.00 -0.04 -0.05 0.00 0.05 0.06 -0.01 16 1 -0.21 -0.12 -0.42 -0.03 -0.02 -0.06 0.03 0.02 0.08 31 32 33 A A A Frequencies -- 1855.8380 1858.6589 3196.0011 Red. masses -- 3.9973 4.0115 1.0634 Frc consts -- 8.1113 8.1650 6.3999 IR Inten -- 5.8231 8.5206 20.4737 Raman Activ -- 13.9169 34.4141 20.6996 Depolar (P) -- 0.7500 0.0152 0.7500 Depolar (U) -- 0.8571 0.0299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.02 -0.04 -0.01 2 6 -0.16 0.19 0.11 -0.16 0.19 0.11 0.00 0.00 0.00 3 6 0.14 -0.16 -0.13 0.14 -0.16 -0.12 0.00 0.00 0.00 4 6 0.14 0.16 0.13 -0.14 -0.16 -0.12 0.00 0.00 0.00 5 6 -0.16 -0.19 -0.11 0.16 0.19 0.11 0.00 0.00 0.00 6 6 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.02 0.04 0.01 7 1 0.05 -0.07 0.05 0.08 -0.08 0.03 0.19 0.51 0.35 8 1 0.12 -0.24 0.12 0.12 -0.24 0.12 0.00 0.00 -0.01 9 1 0.12 0.24 -0.12 -0.12 -0.24 0.12 0.00 0.00 0.01 10 1 -0.08 -0.08 0.03 0.07 0.10 -0.02 0.08 -0.02 0.27 11 1 0.05 0.07 -0.05 -0.08 -0.08 0.03 0.19 -0.51 -0.35 12 1 -0.08 0.08 -0.03 -0.07 0.10 -0.02 0.08 0.02 -0.27 13 1 -0.05 -0.07 0.33 -0.05 -0.07 0.32 0.00 0.00 0.00 14 1 -0.16 0.31 -0.15 -0.15 0.31 -0.15 0.00 0.00 0.01 15 1 -0.16 -0.31 0.15 0.15 0.31 -0.15 0.00 0.00 -0.01 16 1 -0.05 0.07 -0.33 0.05 -0.07 0.32 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3215.0500 3235.1098 3260.3831 Red. masses -- 1.0619 1.0980 1.1005 Frc consts -- 6.4669 6.7705 6.8923 IR Inten -- 55.0915 1.2163 22.1991 Raman Activ -- 182.7779 24.5712 95.8738 Depolar (P) -- 0.1366 0.7500 0.7102 Depolar (U) -- 0.2403 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 0.01 0.06 -0.01 0.01 0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.02 -0.04 0.00 -0.01 -0.01 -0.06 0.01 0.01 0.06 7 1 0.19 0.48 0.34 -0.09 -0.21 -0.13 -0.10 -0.26 -0.16 8 1 0.00 0.00 -0.01 -0.01 -0.01 0.08 -0.02 -0.02 0.10 9 1 0.00 0.00 -0.01 -0.01 0.01 -0.08 0.02 -0.02 0.10 10 1 -0.10 0.03 -0.32 0.20 -0.08 0.61 -0.19 0.08 -0.58 11 1 -0.19 0.48 0.34 -0.09 0.21 0.13 0.10 -0.26 -0.16 12 1 0.10 0.03 -0.32 0.20 0.08 -0.61 0.19 0.08 -0.58 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.03 15 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 3306.4298 3309.5523 3319.9725 Red. masses -- 1.0639 1.0609 1.0903 Frc consts -- 6.8526 6.8463 7.0807 IR Inten -- 8.5680 19.0023 0.8556 Raman Activ -- 18.8600 85.4385 7.3182 Depolar (P) -- 0.7500 0.0541 0.7500 Depolar (U) -- 0.8571 0.1027 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 3 6 0.02 -0.02 -0.02 -0.03 0.03 0.03 -0.02 0.01 0.03 4 6 0.02 0.02 0.02 0.03 0.03 0.03 -0.02 -0.01 -0.03 5 6 0.00 -0.01 0.03 0.00 -0.01 0.01 0.01 0.00 0.05 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.02 8 1 -0.07 -0.07 0.39 0.04 0.04 -0.20 -0.10 -0.10 0.54 9 1 -0.07 0.07 -0.39 -0.04 0.04 -0.20 -0.10 0.10 -0.54 10 1 -0.02 0.01 -0.05 -0.02 0.01 -0.06 -0.01 0.01 -0.04 11 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.02 12 1 -0.02 -0.01 0.05 0.02 0.01 -0.06 -0.01 -0.01 0.04 13 1 -0.17 0.34 -0.18 0.18 -0.37 0.19 0.07 -0.14 0.08 14 1 -0.07 -0.06 0.39 0.09 0.08 -0.48 0.07 0.06 -0.38 15 1 -0.07 0.06 -0.39 -0.09 0.08 -0.48 0.07 -0.06 0.38 16 1 -0.17 -0.34 0.18 -0.18 -0.37 0.19 0.07 0.14 -0.08 40 41 42 A A A Frequencies -- 3329.1775 3385.4988 3386.6226 Red. masses -- 1.0938 1.1140 1.1136 Frc consts -- 7.1425 7.5229 7.5248 IR Inten -- 14.8233 1.5867 44.6113 Raman Activ -- 162.3128 56.9293 67.7602 Depolar (P) -- 0.2515 0.7500 0.4653 Depolar (U) -- 0.4019 0.8571 0.6351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.02 3 6 -0.01 0.00 0.02 0.01 -0.04 0.05 0.01 -0.04 0.05 4 6 0.01 0.00 0.02 0.01 0.04 -0.05 -0.01 -0.04 0.05 5 6 -0.01 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.04 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 1 -0.11 -0.12 0.62 0.02 0.02 -0.13 0.03 0.03 -0.16 9 1 0.11 -0.12 0.63 0.02 -0.02 0.13 -0.03 0.03 -0.16 10 1 0.02 -0.01 0.06 0.00 0.00 0.02 -0.01 0.01 -0.02 11 1 -0.02 0.04 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.02 -0.01 0.06 0.00 0.00 -0.02 0.01 0.01 -0.02 13 1 0.00 -0.01 0.01 -0.22 0.44 -0.22 -0.22 0.44 -0.22 14 1 0.05 0.04 -0.26 0.09 0.06 -0.42 0.08 0.06 -0.41 15 1 -0.05 0.04 -0.26 0.09 -0.06 0.42 -0.08 0.06 -0.41 16 1 0.00 -0.01 0.01 -0.22 -0.44 0.22 0.22 0.44 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.05422 812.773821007.38696 X 1.00000 0.00000 0.00000 Y 0.00000 0.99993 -0.01165 Z 0.00000 0.01165 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27147 0.10657 0.08598 Rotational constants (GHZ): 5.65653 2.22047 1.79151 1 imaginary frequencies ignored. Zero-point vibrational energy 401912.8 (Joules/Mol) 96.05946 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.34 160.02 399.62 602.95 646.28 (Kelvin) 668.50 974.19 1112.55 1263.89 1287.14 1471.67 1544.50 1549.95 1594.93 1600.78 1686.59 1688.26 1720.47 1859.16 2019.72 2049.89 2095.48 2105.44 2126.08 2170.31 2325.85 2326.76 2367.99 2403.54 2670.13 2674.19 4598.33 4625.73 4654.60 4690.96 4757.21 4761.70 4776.69 4789.94 4870.97 4872.59 Zero-point correction= 0.153081 (Hartree/Particle) Thermal correction to Energy= 0.159234 Thermal correction to Enthalpy= 0.160178 Thermal correction to Gibbs Free Energy= 0.122713 Sum of electronic and zero-point Energies= -231.529945 Sum of electronic and thermal Energies= -231.523792 Sum of electronic and thermal Enthalpies= -231.522847 Sum of electronic and thermal Free Energies= -231.560312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.921 21.366 78.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.060 Vibrational 98.143 15.404 12.662 Vibration 1 0.599 1.964 3.939 Vibration 2 0.607 1.940 3.248 Vibration 3 0.679 1.715 1.547 Vibration 4 0.782 1.429 0.895 Vibration 5 0.808 1.363 0.798 Vibration 6 0.822 1.329 0.753 Q Log10(Q) Ln(Q) Total Bot 0.359700D-56 -56.444059 -129.967249 Total V=0 0.928824D+14 13.967933 32.162355 Vib (Bot) 0.672639D-69 -69.172218 -159.274919 Vib (Bot) 1 0.263848D+01 0.421353 0.970202 Vib (Bot) 2 0.184108D+01 0.265072 0.610350 Vib (Bot) 3 0.693032D+00 -0.159247 -0.366680 Vib (Bot) 4 0.419297D+00 -0.377479 -0.869177 Vib (Bot) 5 0.382023D+00 -0.417911 -0.962275 Vib (Bot) 6 0.364667D+00 -0.438104 -1.008771 Vib (V=0) 0.173690D+02 1.239774 2.854686 Vib (V=0) 1 0.318543D+01 0.503169 1.158589 Vib (V=0) 2 0.240776D+01 0.381614 0.878698 Vib (V=0) 3 0.135457D+01 0.131802 0.303485 Vib (V=0) 4 0.115254D+01 0.061656 0.141969 Vib (V=0) 5 0.112924D+01 0.052786 0.121544 Vib (V=0) 6 0.111886D+01 0.048774 0.112306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.182962D+06 5.262362 12.117036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003692 -0.000024431 -0.000015149 2 6 0.000017393 -0.000020429 -0.000004827 3 6 -0.000037516 0.000045299 0.000033027 4 6 -0.000037511 -0.000045303 0.000033063 5 6 0.000017381 0.000020439 -0.000004805 6 6 -0.000003675 0.000024438 -0.000015171 7 1 0.000007559 0.000014796 -0.000001164 8 1 0.000003673 -0.000010239 0.000002617 9 1 0.000003673 0.000010240 0.000002621 10 1 -0.000010130 -0.000006524 -0.000003698 11 1 0.000007544 -0.000014790 -0.000001186 12 1 -0.000010157 0.000006510 -0.000003706 13 1 0.000017599 -0.000011578 -0.000012059 14 1 0.000005132 -0.000012428 0.000001250 15 1 0.000005141 0.000012398 0.000001245 16 1 0.000017587 0.000011603 -0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045303 RMS 0.000017640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033617 RMS 0.000008234 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00246 0.00138 0.00156 0.01184 0.01232 Eigenvalues --- 0.01872 0.02626 0.03037 0.03061 0.03196 Eigenvalues --- 0.03271 0.04225 0.04906 0.05155 0.06015 Eigenvalues --- 0.07040 0.07315 0.07600 0.08904 0.09572 Eigenvalues --- 0.10390 0.13083 0.13345 0.14177 0.14826 Eigenvalues --- 0.15428 0.20695 0.25727 0.29410 0.30806 Eigenvalues --- 0.36288 0.36702 0.37457 0.37791 0.38899 Eigenvalues --- 0.39256 0.39333 0.39341 0.39917 0.39928 Eigenvalues --- 0.70688 0.70712 Eigenvalue 1 is -2.46D-03 should be greater than 0.000000 Eigenvector: D7 D13 D8 D9 D10 1 0.28132 0.27724 0.27724 0.27662 0.27662 D14 D15 D11 D12 D29 1 0.27316 0.27254 0.27254 0.27193 0.21365 Angle between quadratic step and forces= 74.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028215 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85425 -0.00002 0.00000 -0.00003 -0.00003 2.85422 R2 2.97916 -0.00001 0.00000 -0.00011 -0.00011 2.97905 R3 2.05097 0.00001 0.00000 0.00003 0.00003 2.05101 R4 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R5 2.48640 0.00003 0.00000 0.00005 0.00005 2.48645 R6 2.03255 0.00000 0.00000 -0.00001 -0.00001 2.03255 R7 8.21341 0.00000 0.00000 0.00132 0.00132 8.21473 R8 2.02836 -0.00001 0.00000 -0.00003 -0.00003 2.02833 R9 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R10 2.48640 0.00003 0.00000 0.00005 0.00005 2.48645 R11 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R12 2.02836 -0.00001 0.00000 -0.00003 -0.00003 2.02833 R13 2.85425 -0.00002 0.00000 -0.00003 -0.00003 2.85422 R14 2.03255 0.00000 0.00000 -0.00001 -0.00001 2.03255 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05097 0.00001 0.00000 0.00003 0.00003 2.05101 A1 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A2 1.89632 0.00000 0.00000 -0.00002 -0.00002 1.89630 A3 1.89869 -0.00001 0.00000 -0.00012 -0.00012 1.89857 A4 1.89681 0.00001 0.00000 0.00014 0.00014 1.89694 A5 1.89693 0.00001 0.00000 0.00003 0.00003 1.89696 A6 1.86765 0.00000 0.00000 -0.00003 -0.00003 1.86762 A7 2.17170 0.00000 0.00000 0.00001 0.00001 2.17172 A8 2.02677 -0.00001 0.00000 -0.00004 -0.00004 2.02673 A9 2.08456 0.00001 0.00000 0.00003 0.00003 2.08458 A10 0.96205 0.00000 0.00000 -0.00034 -0.00034 0.96172 A11 2.12662 -0.00001 0.00000 -0.00015 -0.00015 2.12647 A12 2.12664 0.00000 0.00000 -0.00003 -0.00003 2.12661 A13 1.99319 -0.00001 0.00000 0.00001 0.00000 1.99319 A14 1.76285 0.00000 0.00000 0.00015 0.00015 1.76300 A15 2.02992 0.00001 0.00000 0.00018 0.00018 2.03010 A16 0.96205 0.00000 0.00000 -0.00034 -0.00034 0.96171 A17 1.76285 0.00000 0.00000 0.00015 0.00015 1.76301 A18 1.99319 -0.00001 0.00000 0.00000 0.00000 1.99319 A19 2.12664 0.00000 0.00000 -0.00003 -0.00003 2.12661 A20 2.12662 -0.00001 0.00000 -0.00015 -0.00015 2.12647 A21 2.02992 0.00001 0.00000 0.00018 0.00018 2.03010 A22 2.17170 0.00000 0.00000 0.00001 0.00001 2.17172 A23 2.08456 0.00001 0.00000 0.00003 0.00003 2.08458 A24 2.02677 -0.00001 0.00000 -0.00004 -0.00004 2.02673 A25 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A26 1.89693 0.00001 0.00000 0.00003 0.00003 1.89696 A27 1.89681 0.00001 0.00000 0.00014 0.00014 1.89694 A28 1.89869 -0.00001 0.00000 -0.00012 -0.00012 1.89857 A29 1.89632 0.00000 0.00000 -0.00002 -0.00002 1.89630 A30 1.86765 0.00000 0.00000 -0.00003 -0.00003 1.86762 D1 2.03458 0.00000 0.00000 0.00041 0.00041 2.03499 D2 -1.12609 0.00000 0.00000 0.00035 0.00035 -1.12575 D3 -2.12169 0.00001 0.00000 0.00058 0.00058 -2.12111 D4 1.00082 0.00001 0.00000 0.00051 0.00051 1.00133 D5 -0.09427 0.00000 0.00000 0.00046 0.00046 -0.09381 D6 3.02824 0.00000 0.00000 0.00040 0.00040 3.02864 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.12981 0.00001 0.00000 0.00013 0.00013 -2.12969 D9 2.12664 0.00000 0.00000 0.00007 0.00007 2.12672 D10 -2.12665 0.00000 0.00000 -0.00008 -0.00008 -2.12674 D11 2.02672 0.00001 0.00000 0.00005 0.00005 2.02677 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.12980 -0.00001 0.00000 -0.00014 -0.00014 2.12967 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.02673 -0.00001 0.00000 -0.00006 -0.00006 -2.02679 D16 -1.42923 0.00000 0.00000 -0.00020 -0.00020 -1.42943 D17 3.12724 0.00000 0.00000 -0.00013 -0.00013 3.12711 D18 -0.01819 -0.00001 0.00000 -0.00022 -0.00022 -0.01841 D19 1.73204 0.00000 0.00000 -0.00014 -0.00014 1.73190 D20 0.00532 0.00000 0.00000 -0.00006 -0.00006 0.00526 D21 -3.14011 -0.00001 0.00000 -0.00015 -0.00015 -3.14026 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11730 0.00000 0.00000 -0.00008 -0.00008 2.11722 D24 -1.97346 0.00001 0.00000 0.00025 0.00025 -1.97321 D25 1.97345 -0.00001 0.00000 -0.00026 -0.00026 1.97320 D26 -2.19243 -0.00001 0.00000 -0.00033 -0.00033 -2.19276 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11730 0.00000 0.00000 0.00007 0.00007 -2.11723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.19242 0.00001 0.00000 0.00033 0.00033 2.19275 D31 1.42923 0.00000 0.00000 0.00021 0.00021 1.42944 D32 -1.73204 0.00000 0.00000 0.00014 0.00014 -1.73189 D33 0.01819 0.00001 0.00000 0.00022 0.00022 0.01841 D34 3.14011 0.00001 0.00000 0.00015 0.00015 3.14026 D35 -3.12724 0.00000 0.00000 0.00013 0.00013 -3.12711 D36 -0.00532 0.00000 0.00000 0.00006 0.00006 -0.00526 D37 -2.03458 0.00000 0.00000 -0.00041 -0.00041 -2.03499 D38 0.09428 0.00000 0.00000 -0.00047 -0.00047 0.09381 D39 2.12169 -0.00001 0.00000 -0.00058 -0.00058 2.12112 D40 1.12610 0.00000 0.00000 -0.00035 -0.00035 1.12575 D41 -3.02823 0.00000 0.00000 -0.00040 -0.00040 -3.02863 D42 -1.00082 -0.00001 0.00000 -0.00051 -0.00051 -1.00133 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.424598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,4) 4.3464 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7579 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6512 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7867 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.679 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.6861 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4294 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1254 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.4363 -DE/DX = 0.0 ! ! A10 A(2,3,4) 55.1217 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8462 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.8476 -DE/DX = 0.0 ! ! A13 A(4,3,13) 114.2013 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.004 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.3059 -DE/DX = 0.0 ! ! A16 A(3,4,5) 55.1216 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.0041 -DE/DX = 0.0 ! ! A18 A(3,4,16) 114.2012 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.8476 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.8462 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.3059 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.4294 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.4362 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.1254 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7579 -DE/DX = 0.0 ! ! A26 A(1,6,10) 108.6861 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.679 -DE/DX = 0.0 ! ! A28 A(5,6,10) 108.7867 -DE/DX = 0.0 ! ! A29 A(5,6,11) 108.6512 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.0084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.573 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -64.5204 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.5639 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.3427 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -5.4015 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 173.5051 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -122.0294 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 121.8478 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -121.8483 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 116.1226 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 122.0288 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -116.1231 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -81.8887 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 179.1776 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -1.0422 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 99.2385 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 0.3048 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -179.915 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 121.3123 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -113.0708 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 113.0706 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -125.617 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -121.3126 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 125.6167 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 81.8888 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -99.2384 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 1.0423 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 179.9151 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -179.1775 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -0.3047 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -116.5728 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 5.4017 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 121.5641 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 64.5206 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -173.5049 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -57.3425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RHF|3-21G|C6H10|MS8009|09-Nov-2011|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.0729956518,0.7882510507,0.2574608492|C,-0.1071226935,1.4 207844017,-0.4414936919|C,-1.0080587801,2.1731758094,0.1529913285|C,-1 .0080588684,-2.1731756142,0.1529932853|C,-0.10712427,-1.4207841083,-0. 4414938417|C,1.0729966953,-0.7882520119,0.2574574975|H,1.9848643609,1. 1358460877,-0.2175249882|H,-0.1826113077,1.2418841788,-1.4994018978|H, -0.182616101,-1.2418829297,-1.4994016471|H,1.0979254376,-1.1352805107, 1.2832212064|H,1.9848634814,-1.1358440257,-0.2175342389|H,1.0979188451 ,1.1352754725,1.2832260894|H,-1.8243564569,2.6131931678,-0.3875170488| H,-0.9692887934,2.3782831967,1.2070677539|H,-0.9692858434,-2.378283601 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