Entering Link 1 = C:\G09W\l1.exe PID= 4016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Hexatrieneg auge_321G.chk -------------------------------- # opt 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.15344 0.87058 -0.63987 C -0.48154 0.63724 0.74359 C -0.01134 -0.39581 -1.50051 C 0.21675 -0.54815 1.43558 C -0.11339 -0.29091 -2.84779 C 0.30456 -0.5876 2.78736 H -0.33173 1.69419 -1.12067 H 1.1943 1.08898 -0.52232 H -0.36705 1.51713 1.34157 H -1.5224 0.41883 0.62604 H -0.04526 -1.35852 -1.03475 H 0.63259 -1.34061 0.84908 H -0.22788 -1.1708 -3.44577 H -0.07947 0.6718 -3.31355 H 0.78973 -1.41122 3.26815 H -0.11129 0.20486 3.37385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,5) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 1.3552 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(2,4,6) 120.0 estimate D2E/DX2 ! ! A17 A(2,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(3,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(3,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(4,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(4,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,3,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -150.0 estimate D2E/DX2 ! ! D14 D(8,1,3,5) -90.0 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,4,6) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,4,12) -30.0 estimate D2E/DX2 ! ! D18 D(9,2,4,6) 30.0 estimate D2E/DX2 ! ! D19 D(9,2,4,12) -150.0 estimate D2E/DX2 ! ! D20 D(10,2,4,6) -90.0 estimate D2E/DX2 ! ! D21 D(10,2,4,12) 90.0 estimate D2E/DX2 ! ! D22 D(1,3,5,13) -179.9999 estimate D2E/DX2 ! ! D23 D(1,3,5,14) -0.0001 estimate D2E/DX2 ! ! D24 D(11,3,5,13) 0.0001 estimate D2E/DX2 ! ! D25 D(11,3,5,14) 179.9999 estimate D2E/DX2 ! ! D26 D(2,4,6,15) -180.0 estimate D2E/DX2 ! ! D27 D(2,4,6,16) -0.0001 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153441 0.870579 -0.639867 2 6 0 -0.481543 0.637239 0.743589 3 6 0 -0.011341 -0.395807 -1.500513 4 6 0 0.216747 -0.548147 1.435579 5 6 0 -0.113389 -0.290911 -2.847788 6 6 0 0.304555 -0.587604 2.787355 7 1 0 -0.331735 1.694192 -1.120665 8 1 0 1.194297 1.088985 -0.522319 9 1 0 -0.367052 1.517131 1.341570 10 1 0 -1.522399 0.418834 0.626040 11 1 0 -0.045260 -1.358520 -1.034752 12 1 0 0.632593 -1.340607 0.849080 13 1 0 -0.227882 -1.170803 -3.445770 14 1 0 -0.079472 0.671802 -3.313549 15 1 0 0.789731 -1.411217 3.268154 16 1 0 -0.111289 0.204856 3.373854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 1.540000 2.514809 0.000000 4 C 2.514809 1.540000 2.948875 0.000000 5 C 2.509019 3.727598 1.355200 4.303765 0.000000 6 C 3.727598 2.509019 4.303765 1.355200 5.658405 7 H 1.070000 2.148263 2.148263 3.444314 2.640315 8 H 1.070000 2.148263 2.148263 2.732978 3.003658 9 H 2.148263 1.070000 3.444314 2.148263 4.569911 10 H 2.148263 1.070000 2.732978 2.148263 3.815302 11 H 2.272510 2.708485 1.070000 2.613022 2.105120 12 H 2.708485 2.272510 2.613022 1.070000 3.914739 13 H 3.490808 4.569910 2.105120 4.940947 1.070000 14 H 2.691159 4.077159 2.105120 4.912254 1.070000 15 H 4.569911 3.490808 4.940947 2.105120 6.282950 16 H 4.077159 2.691159 4.912254 2.105120 6.241363 6 7 8 9 10 6 C 0.000000 7 H 4.569911 0.000000 8 H 3.815302 1.747303 0.000000 9 H 2.640315 2.468846 2.468846 0.000000 10 H 3.003658 2.468846 3.024610 1.747303 0.000000 11 H 3.914739 3.067328 2.790944 3.744306 2.845902 12 H 2.105120 3.744306 2.845902 3.067328 2.790944 13 H 6.282950 3.691218 3.959267 5.492083 4.558767 14 H 6.241363 2.432624 3.096368 4.739981 4.203142 15 H 1.070000 5.492083 4.558767 3.691218 3.959267 16 H 1.070000 4.739981 4.203141 2.432624 3.096368 11 12 13 14 15 11 H 0.000000 12 H 2.002156 0.000000 13 H 2.425200 4.383490 0.000000 14 H 3.052261 4.678067 1.853294 0.000000 15 H 4.383490 2.425200 6.794858 6.957966 0.000000 16 H 4.678067 3.052261 6.957966 6.703761 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377545 0.671089 0.808373 2 6 0 -0.377545 -0.671089 0.808373 3 6 0 -0.003467 1.474434 -0.449032 4 6 0 0.003467 -1.474434 -0.449032 5 6 0 0.003467 2.829200 -0.415471 6 6 0 -0.003467 -2.829200 -0.415471 7 1 0 0.112816 1.229257 1.682025 8 1 0 1.431643 0.487303 0.808373 9 1 0 -0.112816 -1.229257 1.682025 10 1 0 -1.431643 -0.487303 0.808373 11 1 0 -0.273670 0.962944 -1.349181 12 1 0 0.273670 -0.962944 -1.349181 13 1 0 -0.261264 3.387369 -1.289122 14 1 0 0.273669 3.340690 0.484679 15 1 0 0.261264 -3.387369 -1.289122 16 1 0 -0.273669 -3.340690 0.484679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012864693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.677645830 A.U. after 11 cycles Convg = 0.5516D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.246963 0.271423 -0.089054 -0.082277 0.002651 2 C 0.246963 5.447862 -0.089054 0.271423 0.002651 -0.082277 3 C 0.271423 -0.089054 5.310822 -0.005609 0.541371 0.000171 4 C -0.089054 0.271423 -0.005609 5.310822 0.000171 0.541371 5 C -0.082277 0.002651 0.541371 0.000171 5.206050 -0.000001 6 C 0.002651 -0.082277 0.000171 0.541371 -0.000001 5.206050 7 H 0.394714 -0.039094 -0.045519 0.003850 -0.000418 -0.000049 8 H 0.382174 -0.046047 -0.047962 -0.000425 -0.001212 0.000196 9 H -0.039094 0.394714 0.003850 -0.045519 -0.000049 -0.000418 10 H -0.046047 0.382174 -0.000425 -0.047962 0.000196 -0.001212 11 H -0.031168 -0.003955 0.397435 0.000052 -0.038142 0.000108 12 H -0.003955 -0.031168 0.000052 0.397435 0.000108 -0.038142 13 H 0.002596 -0.000076 -0.051928 0.000002 0.394706 0.000000 14 H -0.001381 0.000017 -0.054292 -0.000003 0.400285 0.000000 15 H -0.000076 0.002596 0.000002 -0.051928 0.000000 0.394706 16 H 0.000017 -0.001381 -0.000003 -0.054292 0.000000 0.400285 7 8 9 10 11 12 1 C 0.394714 0.382174 -0.039094 -0.046047 -0.031168 -0.003955 2 C -0.039094 -0.046047 0.394714 0.382174 -0.003955 -0.031168 3 C -0.045519 -0.047962 0.003850 -0.000425 0.397435 0.000052 4 C 0.003850 -0.000425 -0.045519 -0.047962 0.000052 0.397435 5 C -0.000418 -0.001212 -0.000049 0.000196 -0.038142 0.000108 6 C -0.000049 0.000196 -0.000418 -0.001212 0.000108 -0.038142 7 H 0.480653 -0.021360 -0.001680 -0.001184 0.001492 0.000028 8 H -0.021360 0.494434 -0.001184 0.003395 0.001158 0.000596 9 H -0.001680 -0.001184 0.480653 -0.021360 0.000028 0.001492 10 H -0.001184 0.003395 -0.021360 0.494434 0.000596 0.001158 11 H 0.001492 0.001158 0.000028 0.000596 0.441025 0.002286 12 H 0.000028 0.000596 0.001492 0.001158 0.002286 0.441025 13 H 0.000067 -0.000061 0.000000 -0.000003 -0.001078 -0.000003 14 H 0.001521 0.000271 0.000000 0.000008 0.001924 0.000000 15 H 0.000000 -0.000003 0.000067 -0.000061 -0.000003 -0.001078 16 H 0.000000 0.000008 0.001521 0.000271 0.000000 0.001924 13 14 15 16 1 C 0.002596 -0.001381 -0.000076 0.000017 2 C -0.000076 0.000017 0.002596 -0.001381 3 C -0.051928 -0.054292 0.000002 -0.000003 4 C 0.000002 -0.000003 -0.051928 -0.054292 5 C 0.394706 0.400285 0.000000 0.000000 6 C 0.000000 0.000000 0.394706 0.400285 7 H 0.000067 0.001521 0.000000 0.000000 8 H -0.000061 0.000271 -0.000003 0.000008 9 H 0.000000 0.000000 0.000067 0.001521 10 H -0.000003 0.000008 -0.000061 0.000271 11 H -0.001078 0.001924 -0.000003 0.000000 12 H -0.000003 0.000000 -0.001078 0.001924 13 H 0.464413 -0.018839 0.000000 0.000000 14 H -0.018839 0.462818 0.000000 0.000000 15 H 0.000000 0.000000 0.464413 -0.018839 16 H 0.000000 0.000000 -0.018839 0.462818 Mulliken atomic charges: 1 1 C -0.455347 2 C -0.455347 3 C -0.230333 4 C -0.230333 5 C -0.423438 6 C -0.423438 7 H 0.226979 8 H 0.236024 9 H 0.226979 10 H 0.236024 11 H 0.228242 12 H 0.228242 13 H 0.210204 14 H 0.207670 15 H 0.210204 16 H 0.207670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 2 C 0.007656 3 C -0.002091 4 C -0.002091 5 C -0.005565 6 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2089 XYZ= 3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= -10.2013 XXXZ= 0.0000 YYYX= -11.0614 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9628 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2149 N-N= 2.151012864693D+02 E-N=-9.682573681474D+02 KE= 2.311354237989D+02 Symmetry A KE= 1.165648367898D+02 Symmetry B KE= 1.145705870090D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011760840 -0.027114945 0.002283810 2 6 0.021853541 -0.019266741 -0.005474380 3 6 -0.002197737 0.027401758 -0.055752919 4 6 -0.007748572 0.018307173 0.058897211 5 6 0.002814619 -0.012060505 0.053107985 6 6 0.000916450 -0.005085875 -0.054287474 7 1 -0.001566178 0.007257968 -0.006645781 8 1 0.010275021 0.003275594 0.001885466 9 1 -0.001388005 0.006318177 0.007579676 10 1 -0.010758769 -0.001052499 -0.001732541 11 1 0.000019198 0.000538153 0.000414786 12 1 -0.000251884 0.000531171 -0.000341228 13 1 -0.000100754 0.001214167 -0.005608683 14 1 -0.000819195 -0.000166786 -0.005258159 15 1 -0.000250968 0.000402195 0.005719872 16 1 0.000964072 -0.000499006 0.005212360 ------------------------------------------------------------------- Cartesian Forces: Max 0.058897211 RMS 0.018254648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989239 RMS 0.009867328 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546334D-02 EMin= 2.36824069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251279 RMS(Int)= 0.00456084 Iteration 2 RMS(Cart)= 0.00828419 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 4.51D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R2 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R3 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R4 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R7 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R8 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R9 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R10 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R11 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R12 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R13 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R14 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R15 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 A1 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A2 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A3 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A4 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A5 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A6 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A7 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A8 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A9 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A10 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A11 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A12 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A13 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A14 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A17 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A18 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A19 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A20 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A21 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A22 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A23 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D2 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D5 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D6 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D7 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D8 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D9 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D10 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D11 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D12 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D13 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D14 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D15 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D16 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D17 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D18 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D19 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D20 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D21 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D22 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D23 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D24 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D25 3.14159 -0.00045 0.00000 -0.01060 -0.01060 3.13099 D26 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D28 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D29 3.14159 -0.00045 0.00000 -0.01060 -0.01060 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.452761 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169757 0.760406 -0.663012 2 6 0 -0.450158 0.528197 0.751654 3 6 0 -0.021943 -0.386086 -1.655772 4 6 0 0.226791 -0.555306 1.591014 5 6 0 -0.146511 -0.200987 -2.951303 6 6 0 0.300444 -0.506419 2.902641 7 1 0 -0.301335 1.624524 -1.113736 8 1 0 1.225893 0.975877 -0.542348 9 1 0 -0.366094 1.442692 1.324728 10 1 0 -1.503794 0.301236 0.630199 11 1 0 -0.062853 -1.384516 -1.274343 12 1 0 0.666173 -1.388082 1.083617 13 1 0 -0.278877 -1.028489 -3.621235 14 1 0 -0.120752 0.785317 -3.372648 15 1 0 0.782261 -1.284843 3.462102 16 1 0 -0.118999 0.316479 3.448440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561889 0.000000 3 C 1.528648 2.610552 0.000000 4 C 2.610552 1.528648 3.260694 0.000000 5 C 2.502115 3.786265 1.314602 4.571383 0.000000 6 C 3.786265 2.502115 4.571383 1.314602 5.878921 7 H 1.082488 2.168816 2.101051 3.513723 2.594824 8 H 1.084625 2.164256 2.156792 2.809619 3.011905 9 H 2.168816 1.082488 3.513723 2.101051 4.586321 10 H 2.164256 1.084625 2.809619 2.156792 3.862849 11 H 2.242436 2.813030 1.069591 2.996957 2.054248 12 H 2.813030 2.242436 2.996957 1.069591 4.283717 13 H 3.486044 4.644865 2.083685 5.258055 1.072888 14 H 2.725279 4.145418 2.080772 5.153251 1.072842 15 H 4.644865 3.486044 5.258055 2.083685 6.570322 16 H 4.145418 2.725279 5.153251 2.080772 6.420688 6 7 8 9 10 6 C 0.000000 7 H 4.586321 0.000000 8 H 3.862849 1.754894 0.000000 9 H 2.594824 2.446092 2.497661 0.000000 10 H 3.011905 2.497661 3.046506 1.754894 0.000000 11 H 4.283717 3.022745 2.787138 3.852302 2.923243 12 H 2.054248 3.852302 2.923243 3.022745 2.787138 13 H 6.570322 3.650552 3.970059 5.529638 4.619879 14 H 6.420688 2.416518 3.140122 4.749493 4.262620 15 H 1.072888 5.529638 4.619879 3.650552 3.970059 16 H 1.072842 4.749493 4.262620 2.416518 3.140122 11 12 13 14 15 11 H 0.000000 12 H 2.468089 0.000000 13 H 2.383553 4.812282 0.000000 14 H 3.019009 5.020081 1.837577 0.000000 15 H 4.812282 2.383553 7.166966 7.198250 0.000000 16 H 5.020081 3.019009 7.198250 6.837182 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299759 0.721123 0.701025 2 6 0 -0.299759 -0.721123 0.701025 3 6 0 -0.166684 1.621804 -0.442640 4 6 0 0.166684 -1.621804 -0.442640 5 6 0 -0.299759 2.924136 -0.322639 6 6 0 0.299759 -2.924136 -0.322639 7 1 0 0.003443 1.223041 1.613196 8 1 0 1.381461 0.641767 0.695133 9 1 0 -0.003443 -1.223041 1.613196 10 1 0 -1.381461 -0.641767 0.695133 11 1 0 -0.401450 1.166921 -1.381783 12 1 0 0.401450 -1.166921 -1.381783 13 1 0 -0.628758 3.527891 -1.146246 14 1 0 -0.083888 3.417561 0.605220 15 1 0 0.628758 -3.527891 -1.146246 16 1 0 0.083888 -3.417561 0.605220 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528767 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302412874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.685714802 A.U. after 12 cycles Convg = 0.1980D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002022042 -0.006583176 0.001982703 2 6 0.004506797 -0.004835683 -0.002768200 3 6 -0.000220339 0.004589001 0.006904879 4 6 -0.001894251 0.005128737 -0.006236401 5 6 -0.000595921 -0.000573155 0.001254676 6 6 0.000743669 -0.000105829 -0.001301383 7 1 0.001699053 0.004548507 0.003628486 8 1 0.001074252 -0.000640454 -0.000655463 9 1 -0.003530892 0.003869833 -0.003049394 10 1 -0.000693976 -0.001107130 0.000535248 11 1 0.001513538 -0.003509223 0.004592831 12 1 -0.000056373 -0.003187273 -0.005053479 13 1 0.000345586 0.001445706 -0.001859658 14 1 -0.000608527 0.000129416 -0.003472041 15 1 -0.000859589 0.000916432 0.002022148 16 1 0.000599017 -0.000085708 0.003475047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904879 RMS 0.002992669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010827473 RMS 0.003501911 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057438D-03 EMin= 2.35590813D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146960 RMS(Int)= 0.00244910 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 1.10D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R2 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R3 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R4 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R7 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R8 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R9 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R10 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R11 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R12 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R13 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R14 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R15 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 A1 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A2 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A3 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A4 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A5 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A6 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A7 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A8 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A9 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A10 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A11 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A12 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A13 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A14 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A17 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A18 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A19 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A20 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A21 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A22 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A23 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D2 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D5 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D6 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D7 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D8 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D9 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D10 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D11 -0.55016 -0.00103 0.00435 -0.10225 -0.09778 -0.64795 D12 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D13 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D14 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D15 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D16 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D17 -0.55016 -0.00103 0.00435 -0.10225 -0.09778 -0.64795 D18 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D19 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D20 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D21 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D22 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D23 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D24 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D25 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D26 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D27 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D28 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D29 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.258636 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183732 0.792166 -0.643671 2 6 0 -0.476564 0.553562 0.736243 3 6 0 0.022701 -0.368604 -1.607505 4 6 0 0.177560 -0.551711 1.544197 5 6 0 -0.154954 -0.231929 -2.900824 6 6 0 0.319490 -0.524204 2.848810 7 1 0 -0.262474 1.675108 -1.091111 8 1 0 1.240835 0.997388 -0.491342 9 1 0 -0.423025 1.475151 1.307816 10 1 0 -1.527741 0.321105 0.582040 11 1 0 0.072460 -1.357276 -1.187787 12 1 0 0.529309 -1.408194 0.997552 13 1 0 -0.243843 -1.081636 -3.550453 14 1 0 -0.216945 0.735128 -3.366072 15 1 0 0.770350 -1.337964 3.384010 16 1 0 -0.010891 0.311910 3.438097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548253 0.000000 3 C 1.517331 2.567647 0.000000 4 C 2.567647 1.517331 3.160812 0.000000 5 C 2.501643 3.734794 1.312599 4.468896 0.000000 6 C 3.734794 2.501643 4.468896 1.312599 5.776574 7 H 1.085767 2.154745 2.127146 3.478103 2.631238 8 H 1.087560 2.157175 2.143736 2.770140 3.043855 9 H 2.154745 1.085767 3.478103 2.127146 4.549575 10 H 2.157175 1.087560 2.770140 2.143736 3.784274 11 H 2.220033 2.766698 1.075226 2.850213 2.062188 12 H 2.766698 2.220033 2.850213 1.075226 4.129061 13 H 3.484729 4.593887 2.086746 5.139442 1.073276 14 H 2.752319 4.114530 2.090027 5.091397 1.074940 15 H 4.593887 3.484729 5.139442 2.086746 6.448150 16 H 4.114530 2.752319 5.091397 2.090027 6.363838 6 7 8 9 10 6 C 0.000000 7 H 4.549575 0.000000 8 H 3.784274 1.754699 0.000000 9 H 2.631238 2.412594 2.496730 0.000000 10 H 3.043855 2.496730 3.045410 1.754699 0.000000 11 H 4.129061 3.052357 2.719297 3.807386 2.917173 12 H 2.062188 3.807386 2.917173 3.052357 2.719297 13 H 6.448150 3.694368 3.985571 5.492909 4.549020 14 H 6.363838 2.461927 3.233880 4.736594 4.180572 15 H 1.073276 5.492909 4.549020 3.694368 3.985571 16 H 1.074940 4.736594 4.180572 2.461927 3.233880 11 12 13 14 15 11 H 0.000000 12 H 2.233161 0.000000 13 H 2.399629 4.624797 0.000000 14 H 3.034277 4.918529 1.826294 0.000000 15 H 4.624797 2.399629 7.012922 7.129942 0.000000 16 H 4.918529 3.034277 7.129942 6.820431 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319196 0.705255 0.727036 2 6 0 -0.319196 -0.705255 0.727036 3 6 0 -0.121179 1.575753 -0.435116 4 6 0 0.121179 -1.575753 -0.435116 5 6 0 -0.319196 2.870595 -0.350915 6 6 0 0.319196 -2.870595 -0.350915 7 1 0 0.050113 1.205256 1.652499 8 1 0 1.401175 0.596103 0.713068 9 1 0 -0.050113 -1.205256 1.652499 10 1 0 -1.401175 -0.596103 0.713068 11 1 0 -0.262697 1.085238 -1.381414 12 1 0 0.262697 -1.085238 -1.381414 13 1 0 -0.610943 3.452828 -1.204033 14 1 0 -0.196032 3.404577 0.573851 15 1 0 0.610943 -3.452828 -1.204033 16 1 0 0.196032 -3.404577 0.573851 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639238 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725155575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.688160916 A.U. after 11 cycles Convg = 0.4486D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000318850 -0.000410499 -0.000518687 2 6 -0.000105584 -0.000569579 0.000451268 3 6 0.000641422 0.000918254 0.005933542 4 6 -0.001132370 0.001337929 -0.005778341 5 6 -0.001440290 0.000284182 -0.004487833 6 6 0.001320794 0.000264967 0.004525609 7 1 0.001975479 0.000205467 0.000418798 8 1 -0.000556369 -0.000737045 -0.000037916 9 1 -0.001894571 -0.000577283 -0.000444375 10 1 0.000812252 -0.000438884 -0.000042976 11 1 0.000996759 0.000088152 0.000206915 12 1 -0.000949391 -0.000305835 -0.000221889 13 1 -0.000303519 0.000221118 -0.000390872 14 1 -0.000060865 -0.000280778 -0.000351997 15 1 0.000195853 0.000273665 0.000424908 16 1 0.000181549 -0.000273831 0.000313846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933542 RMS 0.001655990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421507 RMS 0.001123007 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80247994D-03 EMin= 1.83996663D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146344 RMS(Int)= 0.00392049 Iteration 2 RMS(Cart)= 0.00618755 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R2 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R3 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R4 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R7 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R8 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R9 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R10 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R11 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R12 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R13 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R14 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R15 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 A1 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A2 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A3 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A4 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A5 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A6 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A7 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A8 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A9 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A10 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A11 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A12 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A13 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A14 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A17 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A18 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A19 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A20 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A21 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A22 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A23 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D2 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D5 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D6 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D7 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D8 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D9 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D10 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D11 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D12 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D13 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D14 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D15 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D16 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D17 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D18 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D19 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D20 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D21 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D22 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D23 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01618 D24 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D25 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D26 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D27 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01618 D28 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D29 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.283115 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245988 0.757393 -0.615270 2 6 0 -0.519640 0.500193 0.701779 3 6 0 0.083359 -0.361573 -1.618106 4 6 0 0.119756 -0.571853 1.553896 5 6 0 -0.202431 -0.187422 -2.893725 6 6 0 0.344080 -0.463535 2.848945 7 1 0 -0.112656 1.684864 -1.049489 8 1 0 1.300326 0.894447 -0.389109 9 1 0 -0.564578 1.427411 1.263581 10 1 0 -1.542203 0.217117 0.465572 11 1 0 0.217043 -1.360819 -1.240227 12 1 0 0.400699 -1.478051 1.044942 13 1 0 -0.299613 -1.014075 -3.571666 14 1 0 -0.357901 0.788292 -3.317971 15 1 0 0.793757 -1.256797 3.415454 16 1 0 0.094016 0.424409 3.401392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544977 0.000000 3 C 1.511362 2.547177 0.000000 4 C 2.547177 1.511362 3.179173 0.000000 5 C 2.507012 3.674381 1.318790 4.475815 0.000000 6 C 3.674381 2.507012 4.475815 1.318790 5.775221 7 H 1.085069 2.153142 2.132991 3.453173 2.629585 8 H 1.086997 2.158181 2.137529 2.705374 3.114774 9 H 2.153142 1.085069 3.453173 2.132991 4.474598 10 H 2.158181 1.086997 2.705374 2.137529 3.639164 11 H 2.208672 2.788808 1.076642 2.905005 2.070477 12 H 2.788808 2.208672 2.905005 1.076642 4.188387 13 H 3.489421 4.539135 2.094952 5.161669 1.073501 14 H 2.769518 4.033305 2.099152 5.080673 1.075255 15 H 4.539135 3.489421 5.161669 2.094952 6.476240 16 H 4.033305 2.769518 5.080673 2.099152 6.331722 6 7 8 9 10 6 C 0.000000 7 H 4.474598 0.000000 8 H 3.639164 1.748537 0.000000 9 H 2.629585 2.370825 2.548196 0.000000 10 H 3.114774 2.548196 3.044541 1.748537 0.000000 11 H 4.188387 3.069409 2.642751 3.828082 2.914546 12 H 2.070477 3.828082 2.914546 3.069409 2.642751 13 H 6.476240 3.698730 4.041155 5.423161 4.399904 14 H 6.331722 2.451529 3.367376 4.630530 4.005498 15 H 1.073501 5.423161 4.399904 3.698730 4.041155 16 H 1.075255 4.630530 4.005498 2.451529 3.367376 11 12 13 14 15 11 H 0.000000 12 H 2.295533 0.000000 13 H 2.413043 4.692418 0.000000 14 H 3.044054 4.974615 1.821067 0.000000 15 H 4.692418 2.413043 7.076314 7.130759 0.000000 16 H 4.974615 3.044054 7.130759 6.744366 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370458 0.677864 0.681394 2 6 0 -0.370458 -0.677864 0.681394 3 6 0 -0.068928 1.588091 -0.442278 4 6 0 0.068928 -1.588091 -0.442278 5 6 0 -0.370458 2.863748 -0.297412 6 6 0 0.370458 -2.863748 -0.297412 7 1 0 0.194305 1.169379 1.632582 8 1 0 1.439409 0.495387 0.606506 9 1 0 -0.194305 -1.169379 1.632582 10 1 0 -1.439409 -0.495387 0.606506 11 1 0 -0.130130 1.140366 -1.419495 12 1 0 0.130130 -1.140366 -1.419495 13 1 0 -0.669730 3.474193 -1.128194 14 1 0 -0.337601 3.355241 0.658375 15 1 0 0.669730 -3.474193 -1.128194 16 1 0 0.337601 -3.355241 0.658375 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442765 1.5158499 1.4225590 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058250566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.689752697 A.U. after 12 cycles Convg = 0.3465D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001181874 0.001590455 -0.002721928 2 6 -0.001655941 0.000588155 0.002871793 3 6 -0.000967765 0.000512941 -0.003301588 4 6 0.000762420 0.000430736 0.003366503 5 6 -0.000707866 -0.000498158 0.002448560 6 6 0.000780541 0.000164172 -0.002471534 7 1 0.000601039 -0.000588636 -0.001183108 8 1 -0.000379143 -0.000584551 0.000915057 9 1 -0.000269779 -0.000933694 0.001078388 10 1 0.000560781 -0.000250180 -0.000972477 11 1 0.001097799 0.000539740 -0.000834388 12 1 -0.001198509 -0.000076923 0.000866224 13 1 0.000033513 -0.000419136 0.000525247 14 1 0.000656911 0.000000225 0.000911564 15 1 0.000127937 -0.000322816 -0.000576286 16 1 -0.000623812 -0.000152330 -0.000922027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366503 RMS 0.001250304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875503 RMS 0.000934294 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527453D-03 EMin= 9.22290752D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776469 RMS(Int)= 0.02584385 Iteration 2 RMS(Cart)= 0.03861269 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104136 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 1.07D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R2 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R3 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R4 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R7 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R8 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R9 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R10 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R11 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R12 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R13 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R14 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R15 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 A1 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A2 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A3 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A4 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A5 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A6 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A7 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A8 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A9 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A10 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A11 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A12 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A13 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A14 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A17 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A18 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A19 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A20 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A21 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A22 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A23 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D2 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D5 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D6 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D7 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D8 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D9 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D10 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D11 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D12 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D13 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D14 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D15 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D16 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D17 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D18 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D19 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D20 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D21 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D22 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D23 -0.01618 0.00035 0.00241 0.01061 0.01303 -0.00315 D24 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D25 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D26 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D27 -0.01618 0.00035 0.00241 0.01061 0.01303 -0.00315 D28 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D29 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.602147 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298351 0.765699 -0.583468 2 6 0 -0.571630 0.490175 0.669858 3 6 0 0.201497 -0.335891 -1.604678 4 6 0 0.001246 -0.595827 1.540585 5 6 0 -0.244817 -0.193556 -2.833467 6 6 0 0.383474 -0.443649 2.789634 7 1 0 -0.006877 1.706246 -1.031371 8 1 0 1.333362 0.882805 -0.270565 9 1 0 -0.670196 1.405289 1.245412 10 1 0 -1.570823 0.208464 0.345632 11 1 0 0.535685 -1.305835 -1.276051 12 1 0 0.089012 -1.565005 1.078567 13 1 0 -0.287863 -1.015066 -3.523723 14 1 0 -0.588348 0.751841 -3.213211 15 1 0 0.782111 -1.256281 3.367478 16 1 0 0.315818 0.500592 3.299365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550357 0.000000 3 C 1.505241 2.540398 0.000000 4 C 2.540398 1.505241 3.162333 0.000000 5 C 2.505533 3.584352 1.315058 4.399398 0.000000 6 C 3.584352 2.505533 4.399398 1.315058 5.663616 7 H 1.085547 2.166093 2.131297 3.451749 2.629336 8 H 1.087598 2.160451 2.132181 2.690938 3.196509 9 H 2.166093 1.085547 3.451749 2.131297 4.401648 10 H 2.160451 1.087598 2.690938 2.132181 3.467936 11 H 2.197101 2.870255 1.077251 2.953503 2.066856 12 H 2.870255 2.197101 2.953503 1.077251 4.158885 13 H 3.487101 4.464571 2.093678 5.089849 1.073865 14 H 2.775244 3.891912 2.096281 4.976185 1.075171 15 H 4.464571 3.487101 5.089849 2.093678 6.374612 16 H 3.891912 2.775244 4.976185 2.096281 6.197401 6 7 8 9 10 6 C 0.000000 7 H 4.401648 0.000000 8 H 3.467936 1.747319 0.000000 9 H 2.629336 2.390463 2.566207 0.000000 10 H 3.196509 2.566207 3.044458 1.747319 0.000000 11 H 4.158885 3.070322 2.537211 3.893857 3.059466 12 H 2.066856 3.893857 3.059466 3.070322 2.537211 13 H 6.374612 3.700853 4.100406 5.361804 4.256163 14 H 6.197401 2.451413 3.517001 4.506996 3.731740 15 H 1.073865 5.361804 4.256163 3.700853 4.100406 16 H 1.075171 4.506996 3.731740 2.451413 3.517001 11 12 13 14 15 11 H 0.000000 12 H 2.410584 0.000000 13 H 2.411391 4.650327 0.000000 14 H 3.041393 4.924018 1.818974 0.000000 15 H 4.650327 2.411391 6.977942 7.015425 0.000000 16 H 4.924018 3.041393 7.015425 6.579840 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476181 0.611680 0.678983 2 6 0 -0.476181 -0.611680 0.678983 3 6 0 0.180923 1.570781 -0.442935 4 6 0 -0.180923 -1.570781 -0.442935 5 6 0 -0.180923 2.826023 -0.291892 6 6 0 0.180923 -2.826023 -0.291892 7 1 0 0.396047 1.127708 1.630669 8 1 0 1.500534 0.256087 0.594565 9 1 0 -0.396047 -1.127708 1.630669 10 1 0 -1.500534 -0.256087 0.594565 11 1 0 0.287201 1.170574 -1.437423 12 1 0 -0.287201 -1.170574 -1.437423 13 1 0 -0.375136 3.468745 -1.129970 14 1 0 -0.299796 3.276232 0.677218 15 1 0 0.375136 -3.468745 -1.129970 16 1 0 0.299796 -3.276232 0.677218 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742273 1.5611886 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549622576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.690939089 A.U. after 12 cycles Convg = 0.5012D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002297256 0.004205139 -0.001178747 2 6 -0.003796421 0.002684377 0.001652673 3 6 0.001913997 -0.003759354 0.000384215 4 6 -0.000197561 -0.004128645 -0.000926826 5 6 -0.001611277 0.001054947 -0.002560106 6 6 0.001102704 0.001282236 0.002720880 7 1 -0.001029097 -0.001005428 -0.000271509 8 1 -0.001215986 -0.000515200 0.000642835 9 1 0.001360094 -0.000515693 0.000166872 10 1 0.001301357 0.000122873 -0.000669823 11 1 -0.000042413 0.000486328 -0.000692193 12 1 -0.000142881 0.000365206 0.000750769 13 1 0.000084200 -0.000508462 0.001008602 14 1 0.000539017 0.000361020 0.000989586 15 1 0.000105008 -0.000361057 -0.001068415 16 1 -0.000667996 0.000231714 -0.000948812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205139 RMS 0.001584541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264494 RMS 0.000815192 Search for a local minimum. Step number 5 out of a maximum of 78 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= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880821D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930896 RMS(Int)= 0.00492627 Iteration 2 RMS(Cart)= 0.00967405 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004151 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 3.00D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R2 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R3 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R4 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R7 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R8 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R9 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R10 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R11 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R12 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R13 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R14 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R15 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 A1 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A2 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A3 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A4 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A5 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A6 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A7 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A8 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A9 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A10 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A11 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A12 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A13 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A14 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A17 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A18 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A19 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A20 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A21 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A22 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A23 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D2 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D5 -0.76019 -0.00071 0.00489 -0.07750 -0.07260 -0.83280 D6 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D7 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D8 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D9 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D10 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D11 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D12 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D13 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D14 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D15 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D16 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D17 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D18 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D19 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D20 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D21 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D22 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D23 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D24 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D25 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D26 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D27 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D28 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D29 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.425076 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319037 0.800057 -0.563713 2 6 0 -0.605228 0.515157 0.654186 3 6 0 0.294195 -0.314391 -1.578423 4 6 0 -0.092749 -0.611368 1.514740 5 6 0 -0.253289 -0.234418 -2.771454 6 6 0 0.406322 -0.468852 2.723076 7 1 0 0.008041 1.727370 -1.034217 8 1 0 1.332500 0.942128 -0.198707 9 1 0 -0.692428 1.417778 1.250570 10 1 0 -1.596623 0.271666 0.282203 11 1 0 0.752148 -1.238676 -1.269693 12 1 0 -0.135928 -1.593205 1.074889 13 1 0 -0.260545 -1.066071 -3.450412 14 1 0 -0.721382 0.666509 -3.125065 15 1 0 0.776264 -1.303950 3.287379 16 1 0 0.469667 0.490266 3.204639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555221 0.000000 3 C 1.507398 2.545910 0.000000 4 C 2.545910 1.507398 3.131386 0.000000 5 C 2.504359 3.524306 1.315088 4.305732 0.000000 6 C 3.524306 2.504359 4.305732 1.315088 5.538944 7 H 1.085358 2.167086 2.132330 3.460785 2.633419 8 H 1.086518 2.159751 2.135541 2.716723 3.243149 9 H 2.167086 1.085358 3.460785 2.132330 4.370271 10 H 2.159751 1.086518 2.716723 2.135541 3.374238 11 H 2.200551 2.935935 1.076726 2.976648 2.067541 12 H 2.935935 2.200551 2.976648 1.076726 4.080984 13 H 3.485882 4.412121 2.092152 4.988752 1.073631 14 H 2.767820 3.784064 2.094198 4.853447 1.075092 15 H 4.412121 3.485882 4.988752 2.092152 6.238055 16 H 3.784064 2.767820 4.853447 2.094198 6.063128 6 7 8 9 10 6 C 0.000000 7 H 4.370271 0.000000 8 H 3.374238 1.751820 0.000000 9 H 2.633419 2.409721 2.535149 0.000000 10 H 3.243149 2.535149 3.043116 1.751820 0.000000 11 H 4.080984 3.067014 2.497944 3.936403 3.194721 12 H 2.067541 3.936403 3.194721 3.067014 2.497944 13 H 6.238055 3.703167 4.140561 5.334347 4.184144 14 H 6.063128 2.455428 3.585801 4.439755 3.539975 15 H 1.073631 5.334347 4.184144 3.703167 4.140561 16 H 1.075092 4.439755 3.539975 2.455428 3.585801 11 12 13 14 15 11 H 0.000000 12 H 2.532081 0.000000 13 H 2.410576 4.557603 0.000000 14 H 3.040301 4.805068 1.822103 0.000000 15 H 4.557603 2.410576 6.821245 6.873507 0.000000 16 H 4.805068 3.040301 6.873507 6.443199 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492656 0.601638 0.709502 2 6 0 -0.492656 -0.601638 0.709502 3 6 0 0.248215 1.545893 -0.439793 4 6 0 -0.248215 -1.545893 -0.439793 5 6 0 -0.248215 2.758327 -0.325688 6 6 0 0.248215 -2.758327 -0.325688 7 1 0 0.395489 1.138103 1.647993 8 1 0 1.506408 0.214180 0.657488 9 1 0 -0.395489 -1.138103 1.647993 10 1 0 -1.506408 -0.214180 0.657488 11 1 0 0.492443 1.166344 -1.417358 12 1 0 -0.492443 -1.166344 -1.417358 13 1 0 -0.421000 3.384539 -1.180490 14 1 0 -0.506542 3.181528 0.628246 15 1 0 0.421000 -3.384539 -1.180490 16 1 0 0.506542 -3.181528 0.628246 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732361 1.6166170 1.5273456 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119595516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles Convg = 0.3929D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001648290 0.002474162 -0.000090147 2 6 -0.002520815 0.001535584 0.000365975 3 6 0.000704804 -0.003004439 0.001856118 4 6 0.000548631 -0.002755802 -0.002252362 5 6 -0.001366662 0.000856779 -0.001906771 6 6 0.000943490 0.001087937 0.002040547 7 1 -0.000767512 -0.000726727 0.000033826 8 1 -0.000869564 -0.000053567 0.000094765 9 1 0.000998080 -0.000332865 -0.000106715 10 1 0.000810754 0.000323830 -0.000076174 11 1 -0.000003543 0.000351790 -0.000258381 12 1 -0.000134944 0.000284638 0.000302161 13 1 0.000400648 -0.000092535 0.000318193 14 1 0.000326336 0.000178421 0.000416966 15 1 -0.000335362 -0.000207495 -0.000338832 16 1 -0.000382632 0.000080290 -0.000399170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004439 RMS 0.001131224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001520415 RMS 0.000545386 Search for a local minimum. Step number 6 out of a maximum of 78 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 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68206920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38419 -0.70260 0.31841 Iteration 1 RMS(Cart)= 0.04098095 RMS(Int)= 0.00052543 Iteration 2 RMS(Cart)= 0.00077378 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 1.62D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R2 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R3 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R4 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R7 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R8 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R9 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R10 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R11 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R12 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R13 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R14 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R15 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 A1 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A2 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A3 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A4 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A5 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A6 1.87673 0.00023 0.00433 0.00321 0.00753 1.88426 A7 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A8 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A9 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A10 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A11 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A12 1.87673 0.00023 0.00433 0.00321 0.00753 1.88426 A13 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A14 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A17 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A18 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A19 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A20 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A21 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A22 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A23 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D2 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D5 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D6 1.20486 -0.00028 -0.03194 -0.04555 -0.07747 1.12739 D7 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D8 1.20486 -0.00028 -0.03194 -0.04555 -0.07747 1.12739 D9 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D10 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D11 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D12 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D13 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D14 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D15 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D16 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D17 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D18 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D19 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D20 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D21 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D22 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D23 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D24 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D25 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D28 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D29 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.114072 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306088 0.822868 -0.568626 2 6 0 -0.602742 0.540424 0.662406 3 6 0 0.302890 -0.317255 -1.559726 4 6 0 -0.100009 -0.615099 1.495589 5 6 0 -0.245766 -0.261547 -2.755155 6 6 0 0.410234 -0.494275 2.703162 7 1 0 -0.041117 1.725737 -1.059110 8 1 0 1.315170 1.002492 -0.212442 9 1 0 -0.646311 1.433386 1.276424 10 1 0 -1.605432 0.331427 0.304201 11 1 0 0.787837 -1.223063 -1.241935 12 1 0 -0.175653 -1.590270 1.048407 13 1 0 -0.227492 -1.099248 -3.426075 14 1 0 -0.725793 0.629238 -3.117353 15 1 0 0.759217 -1.344332 3.257982 16 1 0 0.488879 0.459518 3.192248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556017 0.000000 3 C 1.510685 2.548264 0.000000 4 C 2.548264 1.510685 3.096125 0.000000 5 C 2.502280 3.528500 1.316502 4.267912 0.000000 6 C 3.528500 2.502280 4.267912 1.316502 5.502519 7 H 1.084572 2.164257 2.131378 3.465469 2.620638 8 H 1.085070 2.158066 2.140471 2.745306 3.240324 9 H 2.164257 1.084572 3.465469 2.131378 4.391681 10 H 2.158066 1.085070 2.745306 2.140471 3.399995 11 H 2.207093 2.944505 1.075478 2.941416 2.069464 12 H 2.944505 2.207093 2.941416 1.075478 4.029579 13 H 3.484860 4.420974 2.091908 4.947063 1.073411 14 H 2.756498 3.782805 2.092903 4.818633 1.074761 15 H 4.420974 3.484860 4.947063 2.091908 6.191949 16 H 3.782805 2.756498 4.818633 2.092903 6.035829 6 7 8 9 10 6 C 0.000000 7 H 4.391681 0.000000 8 H 3.399995 1.754834 0.000000 9 H 2.620638 2.430319 2.499960 0.000000 10 H 3.240324 2.499960 3.040915 1.754834 0.000000 11 H 4.029579 3.068551 2.508192 3.931365 3.245722 12 H 2.069464 3.931365 3.245722 3.068551 2.508192 13 H 6.191949 3.690230 4.138182 5.357531 4.226169 14 H 6.035829 2.430526 3.569784 4.467466 3.545348 15 H 1.073411 5.357531 4.226169 3.690230 4.138182 16 H 1.074761 4.467466 3.545348 2.430526 3.569784 11 12 13 14 15 11 H 0.000000 12 H 2.511737 0.000000 13 H 2.411782 4.501642 0.000000 14 H 3.039620 4.752098 1.825179 0.000000 15 H 4.501642 2.411782 6.760938 6.837041 0.000000 16 H 4.752098 3.039620 6.837041 6.427698 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483716 0.609357 0.735393 2 6 0 -0.483716 -0.609357 0.735393 3 6 0 0.252610 1.527313 -0.441941 4 6 0 -0.252610 -1.527313 -0.441941 5 6 0 -0.252610 2.739638 -0.351406 6 6 0 0.252610 -2.739638 -0.351406 7 1 0 0.345164 1.165107 1.656394 8 1 0 1.502146 0.235259 0.720329 9 1 0 -0.345164 -1.165107 1.656394 10 1 0 -1.502146 -0.235259 0.720329 11 1 0 0.527794 1.139578 -1.406611 12 1 0 -0.527794 -1.139578 -1.406611 13 1 0 -0.403170 3.356341 -1.216981 14 1 0 -0.525500 3.170595 0.594596 15 1 0 0.403170 -3.356341 -1.216981 16 1 0 0.525500 -3.170595 0.594596 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579456 1.6388305 1.5389171 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394574869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691506440 A.U. after 11 cycles Convg = 0.2710D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000717104 -0.000439720 0.000087968 2 6 0.000831946 -0.000088046 -0.000124272 3 6 0.000687322 0.000611286 -0.000080180 4 6 -0.000876037 0.000255963 0.000139837 5 6 0.000599645 0.000230995 -0.000024969 6 6 -0.000640512 -0.000043188 0.000037888 7 1 0.000001353 0.000077871 0.000056169 8 1 0.000152596 -0.000116986 -0.000186652 9 1 -0.000035041 0.000076946 -0.000045519 10 1 -0.000085157 -0.000192934 0.000165333 11 1 -0.000188141 -0.000187095 0.000384002 12 1 0.000237673 -0.000040530 -0.000399660 13 1 -0.000324672 -0.000050883 0.000050621 14 1 -0.000322414 -0.000171973 0.000036647 15 1 0.000315055 0.000095078 -0.000047581 16 1 0.000363488 -0.000016785 -0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876037 RMS 0.000324405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567436 RMS 0.000201532 Search for a local minimum. Step number 7 out of a maximum of 78 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= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8745D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07287048D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002873 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 2.73D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R2 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R3 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R4 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R7 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R8 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R9 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R10 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R11 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R12 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R13 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R14 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R15 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 A1 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A2 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A3 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A4 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A5 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A6 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A7 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A8 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A9 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A10 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A11 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A12 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A13 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A14 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A17 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A18 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A19 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A20 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A21 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A22 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A23 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11010 D2 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D5 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D6 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D7 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D8 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D9 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D10 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D11 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20689 D12 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D13 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D14 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D15 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D16 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D17 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20689 D18 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D19 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D20 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D21 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D22 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D23 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D24 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D25 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D26 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D27 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D28 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D29 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.045147 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303044 0.834447 -0.567983 2 6 0 -0.604780 0.552199 0.663369 3 6 0 0.313811 -0.312585 -1.549802 4 6 0 -0.112161 -0.614112 1.486055 5 6 0 -0.238616 -0.274097 -2.744008 6 6 0 0.408602 -0.507083 2.690271 7 1 0 -0.051918 1.730485 -1.065524 8 1 0 1.310203 1.025608 -0.212201 9 1 0 -0.638263 1.441293 1.283709 10 1 0 -1.610481 0.354340 0.307127 11 1 0 0.803438 -1.212019 -1.221140 12 1 0 -0.195009 -1.584054 1.028799 13 1 0 -0.219140 -1.119740 -3.404911 14 1 0 -0.734094 0.606005 -3.111420 15 1 0 0.759492 -1.363482 3.234092 16 1 0 0.505874 0.442795 3.183566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555646 0.000000 3 C 1.509890 2.547506 0.000000 4 C 2.547506 1.509890 3.080390 0.000000 5 C 2.501470 3.525203 1.316352 4.245590 0.000000 6 C 3.525203 2.501470 4.245590 1.316352 5.477642 7 H 1.084634 2.164044 2.131295 3.465735 2.621166 8 H 1.085123 2.158217 2.138395 2.756062 3.240080 9 H 2.164044 1.084634 3.465735 2.131295 4.395996 10 H 2.158217 1.085123 2.756062 2.138395 3.403876 11 H 2.205682 2.940564 1.075516 2.919712 2.069952 12 H 2.940564 2.205682 2.919712 1.075516 3.993991 13 H 3.484205 4.415314 2.092120 4.918197 1.073445 14 H 2.756250 3.777386 2.092979 4.797110 1.074742 15 H 4.415314 3.484205 4.918197 2.092120 6.157975 16 H 3.777386 2.756250 4.797110 2.092979 6.017004 6 7 8 9 10 6 C 0.000000 7 H 4.395996 0.000000 8 H 3.403876 1.755103 0.000000 9 H 2.621166 2.438509 2.491398 0.000000 10 H 3.240080 2.491398 3.041496 1.755103 0.000000 11 H 3.993991 3.068254 2.506341 3.923371 3.258233 12 H 2.069952 3.923371 3.258233 3.068254 2.506341 13 H 6.157975 3.691135 4.139421 5.358891 4.229417 14 H 6.017004 2.432181 3.572210 4.474823 3.538058 15 H 1.073445 5.358891 4.229417 3.691135 4.139421 16 H 1.074742 4.474823 3.538058 2.432181 3.572210 11 12 13 14 15 11 H 0.000000 12 H 2.489484 0.000000 13 H 2.413097 4.458022 0.000000 14 H 3.040128 4.714699 1.824695 0.000000 15 H 4.458022 2.413097 6.715169 6.809933 0.000000 16 H 4.714699 3.040128 6.809933 6.418022 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480957 0.611301 0.746963 2 6 0 -0.480957 -0.611301 0.746963 3 6 0 0.258528 1.518342 -0.439447 4 6 0 -0.258528 -1.518342 -0.439447 5 6 0 -0.258528 2.726592 -0.364818 6 6 0 0.258528 -2.726592 -0.364818 7 1 0 0.331409 1.173350 1.662477 8 1 0 1.501348 0.242135 0.743528 9 1 0 -0.331409 -1.173350 1.662477 10 1 0 -1.501348 -0.242135 0.743528 11 1 0 0.540939 1.121057 -1.398167 12 1 0 -0.540939 -1.121057 -1.398167 13 1 0 -0.412000 3.332211 -1.237719 14 1 0 -0.550314 3.161472 0.573697 15 1 0 0.412000 -3.332211 -1.237719 16 1 0 0.550314 -3.161472 0.573697 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875984 1.6529635 1.5487100 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291524844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles Convg = 0.3463D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000158282 -0.000111213 0.000091444 2 6 0.000187436 -0.000022769 -0.000100660 3 6 -0.000229324 0.000071648 0.000079311 4 6 0.000176788 0.000169787 -0.000062702 5 6 -0.000251944 -0.000154714 0.000019454 6 6 0.000292711 -0.000032634 -0.000032342 7 1 0.000075761 0.000072207 0.000122679 8 1 0.000095611 -0.000011278 0.000007701 9 1 -0.000102301 0.000049762 -0.000114288 10 1 -0.000082559 -0.000048704 -0.000011827 11 1 0.000233694 0.000016826 -0.000011447 12 1 -0.000219293 -0.000083006 0.000006894 13 1 0.000076687 0.000051144 -0.000048321 14 1 0.000100555 0.000040663 -0.000082590 15 1 -0.000089565 0.000008040 0.000052392 16 1 -0.000105974 -0.000015758 0.000084303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292711 RMS 0.000114993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178966 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 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 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58664393D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535246 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R2 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R3 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R4 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R7 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R8 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R9 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R10 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R11 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R12 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R13 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R14 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R15 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 A1 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A2 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A3 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A4 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A5 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A6 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A7 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A8 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A9 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A10 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A11 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A12 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A13 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A14 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A17 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A18 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A19 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A20 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A21 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A22 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A23 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 1.11010 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D2 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D5 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D6 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D7 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D8 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D9 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D10 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D11 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D12 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D13 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D14 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D15 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D16 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D17 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D18 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D19 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D20 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D21 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D22 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D23 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D24 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D25 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D26 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D27 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D28 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D29 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.061032 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306320 0.837515 -0.564858 2 6 0 -0.609119 0.554017 0.660581 3 6 0 0.324167 -0.308753 -1.547163 4 6 0 -0.123245 -0.614597 1.483646 5 6 0 -0.241419 -0.279216 -2.735580 6 6 0 0.413030 -0.509434 2.681329 7 1 0 -0.045972 1.734253 -1.063010 8 1 0 1.311211 1.028638 -0.202516 9 1 0 -0.645305 1.442557 1.281541 10 1 0 -1.612927 0.357920 0.297897 11 1 0 0.833342 -1.199518 -1.224217 12 1 0 -0.227305 -1.585564 1.032633 13 1 0 -0.214395 -1.124013 -3.397285 14 1 0 -0.752899 0.593513 -3.098704 15 1 0 0.756725 -1.368298 3.225841 16 1 0 0.527792 0.440981 3.169866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555668 0.000000 3 C 1.509692 2.547455 0.000000 4 C 2.547455 1.509692 3.078883 0.000000 5 C 2.501828 3.516161 1.316471 4.234184 0.000000 6 C 3.516161 2.501828 4.234184 1.316471 5.461155 7 H 1.084621 2.163528 2.131966 3.465332 2.624833 8 H 1.085184 2.158209 2.137977 2.756996 3.246160 9 H 2.163528 1.084621 3.465332 2.131966 4.389178 10 H 2.158209 1.085184 2.756996 2.137977 3.389536 11 H 2.204997 2.950940 1.075647 2.930821 2.070335 12 H 2.950940 2.204997 2.930821 1.075647 3.988254 13 H 3.484448 4.408840 2.092284 4.908289 1.073437 14 H 2.757147 3.762241 2.093188 4.780578 1.074768 15 H 4.408840 3.484448 4.908289 2.092284 6.141736 16 H 3.762241 2.757147 4.780578 2.093188 5.998722 6 7 8 9 10 6 C 0.000000 7 H 4.389178 0.000000 8 H 3.389536 1.755074 0.000000 9 H 2.624833 2.437458 2.490322 0.000000 10 H 3.246160 2.490322 3.041522 1.755074 0.000000 11 H 3.988254 3.066952 2.497381 3.930112 3.275161 12 H 2.070335 3.930112 3.275161 3.066952 2.497381 13 H 6.141736 3.694170 4.143420 5.353913 4.219762 14 H 5.998722 2.438255 3.582986 4.463071 3.511702 15 H 1.073437 5.353913 4.219762 3.694170 4.143420 16 H 1.074768 4.463071 3.511702 2.438255 3.582986 11 12 13 14 15 11 H 0.000000 12 H 2.523366 0.000000 13 H 2.413645 4.453916 0.000000 14 H 3.040530 4.700273 1.824564 0.000000 15 H 4.453916 2.413645 6.698399 6.791725 0.000000 16 H 4.700273 3.040530 6.791725 6.399876 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483773 0.609089 0.749384 2 6 0 -0.483773 -0.609089 0.749384 3 6 0 0.266935 1.516122 -0.437816 4 6 0 -0.266935 -1.516122 -0.437816 5 6 0 -0.266935 2.717499 -0.368734 6 6 0 0.266935 -2.717499 -0.368734 7 1 0 0.336063 1.171479 1.664973 8 1 0 1.502477 0.235111 0.746833 9 1 0 -0.336063 -1.171479 1.664973 10 1 0 -1.502477 -0.235111 0.746833 11 1 0 0.571006 1.125076 -1.392615 12 1 0 -0.571006 -1.125076 -1.392615 13 1 0 -0.413840 3.323533 -1.242466 14 1 0 -0.576686 3.147545 0.566274 15 1 0 0.413840 -3.323533 -1.242466 16 1 0 0.576686 -3.147545 0.566274 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830075 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022280467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles Convg = 0.4482D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000145433 0.000050963 0.000130669 2 6 0.000107543 0.000123164 -0.000118691 3 6 0.000001196 -0.000082907 -0.000103926 4 6 0.000036164 -0.000088784 0.000092115 5 6 0.000040146 -0.000008160 0.000051527 6 6 -0.000034623 -0.000017220 -0.000053273 7 1 0.000028016 0.000033226 0.000032084 8 1 -0.000003733 0.000004332 -0.000016197 9 1 -0.000040152 0.000022543 -0.000028248 10 1 0.000002066 0.000003329 0.000016724 11 1 -0.000043294 -0.000050882 0.000050122 12 1 0.000059018 -0.000021381 -0.000055093 13 1 0.000008339 0.000002603 0.000005492 14 1 -0.000014273 0.000012293 0.000002196 15 1 -0.000008822 -0.000000387 -0.000005340 16 1 0.000007840 0.000017268 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145433 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202663 RMS 0.000051004 Search for a local minimum. Step number 9 out of a maximum of 78 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 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49505633D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771718 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R2 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R3 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R4 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R7 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R8 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R9 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R10 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R11 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R12 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R13 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R14 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R15 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 A1 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A2 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A3 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A4 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A5 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A6 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A7 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A8 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A9 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A10 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A11 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A12 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A13 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A14 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A17 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A18 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A19 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A20 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A21 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A22 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A23 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D2 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D5 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D6 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D7 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D8 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D9 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D10 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D11 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D12 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D13 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D14 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D15 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D16 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D17 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D18 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D19 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D20 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D21 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D22 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D23 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D24 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D25 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D26 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D27 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D28 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D29 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.029882 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305217 0.835381 -0.565963 2 6 0 -0.607201 0.552406 0.661427 3 6 0 0.318605 -0.310610 -1.548924 4 6 0 -0.117365 -0.614201 1.485307 5 6 0 -0.241206 -0.276122 -2.739875 6 6 0 0.411678 -0.507295 2.685984 7 1 0 -0.046327 1.733234 -1.062622 8 1 0 1.311443 1.024374 -0.206148 9 1 0 -0.644571 1.441837 1.281033 10 1 0 -1.611271 0.353507 0.300931 11 1 0 0.818794 -1.205759 -1.223941 12 1 0 -0.211493 -1.585133 1.031957 13 1 0 -0.217524 -1.120768 -3.401891 14 1 0 -0.744149 0.600759 -3.104942 15 1 0 0.758360 -1.364682 3.230919 16 1 0 0.517010 0.443075 3.176746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555335 0.000000 3 C 1.509864 2.547070 0.000000 4 C 2.547070 1.509864 3.080389 0.000000 5 C 2.501981 3.519839 1.316412 4.240495 0.000000 6 C 3.519839 2.501981 4.240495 1.316412 5.469885 7 H 1.084617 2.163627 2.132361 3.465175 2.624627 8 H 1.085207 2.157923 2.137980 2.754530 3.243729 9 H 2.163627 1.084617 3.465175 2.132361 4.391103 10 H 2.157923 1.085207 2.754530 2.137980 3.394114 11 H 2.205209 2.946051 1.075684 2.926834 2.070237 12 H 2.946051 2.205209 2.926834 1.075684 3.992631 13 H 3.484576 4.411567 2.092194 4.914402 1.073431 14 H 2.757287 3.769168 2.093139 4.789506 1.074777 15 H 4.411567 3.484576 4.914402 2.092194 6.150973 16 H 3.769168 2.757287 4.789506 2.093139 6.008206 6 7 8 9 10 6 C 0.000000 7 H 4.391103 0.000000 8 H 3.394114 1.754870 0.000000 9 H 2.624627 2.436294 2.492383 0.000000 10 H 3.243729 2.492383 3.041290 1.754870 0.000000 11 H 3.992631 3.067921 2.500420 3.927607 3.265235 12 H 2.070237 3.927607 3.265235 3.067921 2.500420 13 H 6.150973 3.694160 4.141515 5.355287 4.222193 14 H 6.008206 2.437319 3.578814 4.467002 3.523209 15 H 1.073431 5.355287 4.222193 3.694160 4.141515 16 H 1.074777 4.467002 3.523209 2.437319 3.578814 11 12 13 14 15 11 H 0.000000 12 H 2.508881 0.000000 13 H 2.413431 4.458103 0.000000 14 H 3.040471 4.709116 1.824601 0.000000 15 H 4.458103 2.413431 6.708652 6.801736 0.000000 16 H 4.709116 3.040471 6.801736 6.408977 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482956 0.609525 0.747460 2 6 0 -0.482956 -0.609525 0.747460 3 6 0 0.262877 1.517595 -0.438568 4 6 0 -0.262877 -1.517595 -0.438568 5 6 0 -0.262877 2.722280 -0.366054 6 6 0 0.262877 -2.722280 -0.366054 7 1 0 0.336848 1.170648 1.664078 8 1 0 1.502106 0.236724 0.742379 9 1 0 -0.336848 -1.170648 1.664078 10 1 0 -1.502106 -0.236724 0.742379 11 1 0 0.556758 1.124118 -1.395598 12 1 0 -0.556758 -1.124118 -1.395598 13 1 0 -0.412311 3.328889 -1.238950 14 1 0 -0.562883 3.154665 0.571062 15 1 0 0.412311 -3.328889 -1.238950 16 1 0 0.562883 -3.154665 0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles Convg = 0.6481D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000023920 -0.000015996 0.000046246 2 6 -0.000016466 -0.000018259 -0.000048603 3 6 -0.000050445 -0.000009579 0.000007104 4 6 0.000049664 0.000013165 -0.000006858 5 6 0.000028837 0.000017279 -0.000018400 6 6 -0.000032865 0.000001233 0.000019673 7 1 -0.000002764 -0.000010096 -0.000010165 8 1 0.000014699 0.000010726 -0.000006026 9 1 0.000006981 -0.000009283 0.000008832 10 1 -0.000017641 0.000002796 0.000006956 11 1 0.000014397 0.000014315 0.000006753 12 1 -0.000019215 0.000007826 -0.000005230 13 1 -0.000005036 -0.000001638 0.000001034 14 1 -0.000011783 -0.000004472 0.000003026 15 1 0.000005230 0.000000742 -0.000001095 16 1 0.000012486 0.000001240 -0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050445 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017612 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 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 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30595 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86424656D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041326 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.57D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R2 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R3 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R4 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R7 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R8 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R9 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R10 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R11 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 A1 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A2 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A3 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A4 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A5 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A6 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A7 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A8 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A9 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A10 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A11 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A12 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A13 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A14 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A17 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A18 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A19 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A20 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A21 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D2 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D5 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D6 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D7 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D8 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D9 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D10 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D11 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D12 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D13 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D14 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D15 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D16 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D17 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D18 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D19 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D20 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D21 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D22 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D23 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D24 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D25 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D26 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D27 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D28 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D29 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3164 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0757 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0748 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3874 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7737 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.2989 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.4551 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.8658 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9502 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.3874 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.7737 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.2989 -DE/DX = 0.0 ! ! A10 A(4,2,9) 109.4551 -DE/DX = 0.0 ! ! A11 A(4,2,10) 109.8658 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.9502 -DE/DX = 0.0 ! ! A13 A(1,3,5) 124.4248 -DE/DX = 0.0 ! ! A14 A(1,3,11) 116.0435 -DE/DX = 0.0 ! ! A15 A(5,3,11) 119.5293 -DE/DX = 0.0 ! ! A16 A(2,4,6) 124.4248 -DE/DX = 0.0 ! ! A17 A(2,4,12) 116.0435 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.5293 -DE/DX = 0.0 ! ! A19 A(3,5,13) 121.8674 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.8481 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2841 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.8481 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.6743 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -174.9616 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -57.8803 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -174.9616 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -53.5975 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 63.4838 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -57.8803 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 63.4838 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -179.4349 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 109.4464 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -69.9908 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -11.5273 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 169.0355 -DE/DX = 0.0 ! ! D14 D(8,1,3,5) -129.8974 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 50.6654 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 109.4464 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) -69.9908 -DE/DX = 0.0 ! ! D18 D(9,2,4,6) -11.5273 -DE/DX = 0.0 ! ! D19 D(9,2,4,12) 169.0355 -DE/DX = 0.0 ! ! D20 D(10,2,4,6) -129.8974 -DE/DX = 0.0 ! ! D21 D(10,2,4,12) 50.6654 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) -179.2055 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 1.036 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) 0.2134 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) -179.5451 -DE/DX = 0.0 ! ! D26 D(2,4,6,15) -179.2055 -DE/DX = 0.0 ! ! D27 D(2,4,6,16) 1.036 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.2134 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) -179.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305217 0.835381 -0.565963 2 6 0 -0.607201 0.552406 0.661427 3 6 0 0.318605 -0.310610 -1.548924 4 6 0 -0.117365 -0.614201 1.485307 5 6 0 -0.241206 -0.276122 -2.739875 6 6 0 0.411678 -0.507295 2.685984 7 1 0 -0.046327 1.733234 -1.062622 8 1 0 1.311443 1.024374 -0.206148 9 1 0 -0.644571 1.441837 1.281033 10 1 0 -1.611271 0.353507 0.300931 11 1 0 0.818794 -1.205759 -1.223941 12 1 0 -0.211493 -1.585133 1.031957 13 1 0 -0.217524 -1.120768 -3.401891 14 1 0 -0.744149 0.600759 -3.104942 15 1 0 0.758360 -1.364682 3.230919 16 1 0 0.517010 0.443075 3.176746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555335 0.000000 3 C 1.509864 2.547070 0.000000 4 C 2.547070 1.509864 3.080389 0.000000 5 C 2.501981 3.519839 1.316412 4.240495 0.000000 6 C 3.519839 2.501981 4.240495 1.316412 5.469885 7 H 1.084617 2.163627 2.132361 3.465175 2.624627 8 H 1.085207 2.157923 2.137980 2.754530 3.243729 9 H 2.163627 1.084617 3.465175 2.132361 4.391103 10 H 2.157923 1.085207 2.754530 2.137980 3.394114 11 H 2.205209 2.946051 1.075684 2.926834 2.070237 12 H 2.946051 2.205209 2.926834 1.075684 3.992631 13 H 3.484576 4.411567 2.092194 4.914402 1.073431 14 H 2.757287 3.769168 2.093139 4.789506 1.074777 15 H 4.411567 3.484576 4.914402 2.092194 6.150973 16 H 3.769168 2.757287 4.789506 2.093139 6.008206 6 7 8 9 10 6 C 0.000000 7 H 4.391103 0.000000 8 H 3.394114 1.754870 0.000000 9 H 2.624627 2.436294 2.492383 0.000000 10 H 3.243729 2.492383 3.041290 1.754870 0.000000 11 H 3.992631 3.067921 2.500420 3.927607 3.265235 12 H 2.070237 3.927607 3.265235 3.067921 2.500420 13 H 6.150973 3.694160 4.141515 5.355287 4.222193 14 H 6.008206 2.437319 3.578814 4.467002 3.523209 15 H 1.073431 5.355287 4.222193 3.694160 4.141515 16 H 1.074777 4.467002 3.523209 2.437319 3.578814 11 12 13 14 15 11 H 0.000000 12 H 2.508881 0.000000 13 H 2.413431 4.458103 0.000000 14 H 3.040471 4.709116 1.824601 0.000000 15 H 4.458103 2.413431 6.708652 6.801736 0.000000 16 H 4.709116 3.040471 6.801736 6.408977 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482956 0.609525 0.747460 2 6 0 -0.482956 -0.609525 0.747460 3 6 0 0.262877 1.517595 -0.438568 4 6 0 -0.262877 -1.517595 -0.438568 5 6 0 -0.262877 2.722280 -0.366054 6 6 0 0.262877 -2.722280 -0.366054 7 1 0 0.336848 1.170648 1.664078 8 1 0 1.502106 0.236724 0.742379 9 1 0 -0.336848 -1.170648 1.664078 10 1 0 -1.502106 -0.236724 0.742379 11 1 0 0.556758 1.124118 -1.395598 12 1 0 -0.556758 -1.124118 -1.395598 13 1 0 -0.412311 3.328889 -1.238950 14 1 0 -0.562883 3.154665 0.571062 15 1 0 0.412311 -3.328889 -1.238950 16 1 0 0.562883 -3.154665 0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524578 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452898 0.249710 0.269589 -0.089710 -0.081029 0.000612 2 C 0.249710 5.452898 -0.089710 0.269589 0.000612 -0.081029 3 C 0.269589 -0.089710 5.292892 0.000248 0.541304 0.000114 4 C -0.089710 0.269589 0.000248 5.292892 0.000114 0.541304 5 C -0.081029 0.000612 0.541304 0.000114 5.196566 0.000000 6 C 0.000612 -0.081029 0.000114 0.541304 0.000000 5.196566 7 H 0.391622 -0.039380 -0.050720 0.003775 0.001131 -0.000035 8 H 0.382209 -0.048045 -0.046037 -0.000136 0.001476 0.001360 9 H -0.039380 0.391622 0.003775 -0.050720 -0.000035 0.001131 10 H -0.048045 0.382209 -0.000136 -0.046037 0.001360 0.001476 11 H -0.038307 -0.000602 0.398319 0.001725 -0.041790 0.000110 12 H -0.000602 -0.038307 0.001725 0.398319 0.000110 -0.041790 13 H 0.002588 -0.000067 -0.051311 0.000002 0.396487 0.000000 14 H -0.001877 0.000052 -0.054866 0.000000 0.399740 0.000000 15 H -0.000067 0.002588 0.000002 -0.051311 0.000000 0.396487 16 H 0.000052 -0.001877 0.000000 -0.054866 0.000000 0.399740 7 8 9 10 11 12 1 C 0.391622 0.382209 -0.039380 -0.048045 -0.038307 -0.000602 2 C -0.039380 -0.048045 0.391622 0.382209 -0.000602 -0.038307 3 C -0.050720 -0.046037 0.003775 -0.000136 0.398319 0.001725 4 C 0.003775 -0.000136 -0.050720 -0.046037 0.001725 0.398319 5 C 0.001131 0.001476 -0.000035 0.001360 -0.041790 0.000110 6 C -0.000035 0.001360 0.001131 0.001476 0.000110 -0.041790 7 H 0.496368 -0.022052 -0.002240 -0.000589 0.002158 -0.000032 8 H -0.022052 0.503058 -0.000589 0.003404 -0.000701 0.000242 9 H -0.002240 -0.000589 0.496368 -0.022052 -0.000032 0.002158 10 H -0.000589 0.003404 -0.022052 0.503058 0.000242 -0.000701 11 H 0.002158 -0.000701 -0.000032 0.000242 0.454064 0.000279 12 H -0.000032 0.000242 0.002158 -0.000701 0.000279 0.454064 13 H 0.000060 -0.000060 0.000001 -0.000012 -0.001997 -0.000002 14 H 0.002309 0.000056 -0.000002 0.000085 0.002280 0.000000 15 H 0.000001 -0.000012 0.000060 -0.000060 -0.000002 -0.001997 16 H -0.000002 0.000085 0.002309 0.000056 0.000000 0.002280 13 14 15 16 1 C 0.002588 -0.001877 -0.000067 0.000052 2 C -0.000067 0.000052 0.002588 -0.001877 3 C -0.051311 -0.054866 0.000002 0.000000 4 C 0.000002 0.000000 -0.051311 -0.054866 5 C 0.396487 0.399740 0.000000 0.000000 6 C 0.000000 0.000000 0.396487 0.399740 7 H 0.000060 0.002309 0.000001 -0.000002 8 H -0.000060 0.000056 -0.000012 0.000085 9 H 0.000001 -0.000002 0.000060 0.002309 10 H -0.000012 0.000085 -0.000060 0.000056 11 H -0.001997 0.002280 -0.000002 0.000000 12 H -0.000002 0.000000 -0.001997 0.002280 13 H 0.466163 -0.021691 0.000000 0.000000 14 H -0.021691 0.469885 0.000000 0.000000 15 H 0.000000 0.000000 0.466163 -0.021691 16 H 0.000000 0.000000 -0.021691 0.469885 Mulliken atomic charges: 1 1 C -0.450262 2 C -0.450262 3 C -0.215188 4 C -0.215188 5 C -0.416044 6 C -0.416044 7 H 0.217626 8 H 0.225743 9 H 0.217626 10 H 0.225743 11 H 0.224255 12 H 0.224255 13 H 0.209840 14 H 0.204029 15 H 0.209840 16 H 0.204029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 2 C -0.006892 3 C 0.009067 4 C 0.009067 5 C -0.002175 6 C -0.002175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4216 YY= -38.9438 ZZ= -36.5637 XY= -2.2391 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4452 YY= 0.0325 ZZ= 2.4127 XY= -2.2391 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5174 XYZ= -0.6979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6412 YYYY= -857.5316 ZZZZ= -147.2624 XXXY= 8.5540 XXXZ= 0.0000 YYYX= -27.5242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7919 XXZZ= -42.6691 YYZZ= -156.4206 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8074 N-N= 2.164644066116D+02 E-N=-9.711157289129D+02 KE= 2.312814771254D+02 Symmetry A KE= 1.167039137458D+02 Symmetry B KE= 1.145775633795D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|JS4310|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.3052171876,0.8 353805513,-0.5659625413|C,-0.6072006251,0.5524060722,0.6614274672|C,0. 3186050361,-0.3106102594,-1.5489242216|C,-0.1173649406,-0.6142007952,1 .4853068616|C,-0.2412055509,-0.2761218091,-2.7398750079|C,0.4116782135 ,-0.5072954333,2.6859840482|H,-0.0463269238,1.7332337841,-1.0626221547 |H,1.3114428087,1.0243735642,-0.2061477674|H,-0.6445712005,1.441836506 6,1.2810333127|H,-1.6112705851,0.3535065729,0.3009312316|H,0.81879384, -1.205759421,-1.2239405278|H,-0.2114926744,-1.5851326623,1.0319565097| H,-0.2175236881,-1.1207678654,-3.4018914366|H,-0.7441488574,0.60075885 56,-3.1049416825|H,0.7583602834,-1.3646818033,3.2309186294|H,0.5170099 889,0.4430745039,3.1767462579||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6915303|RMSD=6.481e-009|RMSF=1.866e-005|Dipole=-0.01069,0.0491266, 0.0033794|Quadrupole=-1.5710194,1.5775191,-0.0064997,-0.8434643,1.6176 653,0.4758465|PG=C02 [X(C6H10)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:21:12 2012.