Entering Link 1 = C:\G09W\l1.exe PID= 4380. 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 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_gauche3_opt.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 1.86401 -0.54817 3.36039 H 1.88645 -1.49687 2.86606 H 2.50702 -0.36483 4.19575 C 0.09572 0.1573 1.72618 H -0.08584 1.07544 1.20757 H 0.56272 -0.54058 1.06303 C -1.24055 -0.42358 2.22473 H -1.05899 -1.34171 2.74334 H -1.88356 -0.60692 1.38937 C -1.91268 0.58086 3.17917 C -1.65456 0.52926 4.50856 H -2.58348 1.31949 2.79269 H -2.12156 1.22715 5.17171 H -0.98377 -0.20937 4.89504 C 1.02118 0.42118 2.92847 H 0.99873 1.36988 3.4228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -60.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 180.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) 180.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -150.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 30.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -30.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 150.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -90.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 30.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -150.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 150.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -30.0 estimate D2E/DX2 ! ! D26 D(7,10,11,13) 180.0 estimate D2E/DX2 ! ! D27 D(7,10,11,14) -0.0002 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 179.9998 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 1.864006 -0.548173 3.360390 2 1 0 1.886452 -1.496873 2.866059 3 1 0 2.507017 -0.364828 4.195747 4 6 0 0.095723 0.157303 1.726177 5 1 0 -0.085839 1.075443 1.207569 6 1 0 0.562722 -0.540584 1.063030 7 6 0 -1.240549 -0.423575 2.224732 8 1 0 -1.058988 -1.341715 2.743340 9 1 0 -1.883560 -0.606920 1.389375 10 6 0 -1.912680 0.580861 3.179169 11 6 0 -1.654564 0.529261 4.508560 12 1 0 -2.583475 1.319488 2.792693 13 1 0 -2.121564 1.227149 5.171707 14 1 0 -0.983772 -0.209368 4.895035 15 6 0 1.021177 0.421182 2.928467 16 1 0 0.998731 1.369882 3.422799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210284 1.070000 0.000000 6 H 2.640315 2.432624 3.691218 1.070000 1.747303 7 C 3.308098 3.367700 4.234691 1.540000 2.148263 8 H 3.091012 2.952075 3.972429 2.148263 3.024610 9 H 4.234691 4.145552 5.216465 2.148263 2.468846 10 C 3.946000 4.341476 4.632654 2.514809 2.732978 11 C 3.854802 4.397934 4.268022 3.308098 3.695370 12 H 4.857008 5.283703 5.542436 3.109057 2.968226 13 H 4.724130 5.366610 4.991057 4.234691 4.458877 14 H 3.252655 3.743340 3.563535 3.367702 4.006798 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 3.052261 2.425200 2.272510 2.483995 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 3.444314 1.540000 2.148263 2.148263 0.000000 11 C 4.234691 2.509019 2.640315 3.327561 1.355200 12 H 4.043534 2.272510 3.067328 2.483995 1.070000 13 H 5.216465 3.490808 3.691219 4.210284 2.105120 14 H 4.145554 2.691159 2.432623 3.641061 2.105120 15 C 2.148263 2.514809 2.732978 3.444314 2.948875 16 H 3.067328 3.109057 3.471114 4.043534 3.026256 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 C 3.109335 3.717379 3.944430 2.878334 0.000000 16 H 2.987557 3.637551 3.579845 2.931182 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145066 -0.732650 0.320020 2 1 0 -2.451451 -0.129541 1.149048 3 1 0 -2.574002 -1.702338 0.176427 4 6 0 -0.596404 1.127264 -0.341448 5 1 0 -0.327263 1.542274 -1.290253 6 1 0 -1.309394 1.765276 0.137597 7 6 0 0.659755 1.007325 0.541320 8 1 0 0.390615 0.592315 1.490124 9 1 0 1.088691 1.977013 0.684912 10 6 0 1.685929 0.089064 -0.148147 11 6 0 1.668558 -1.245053 0.089337 12 1 0 2.412635 0.504405 -0.814698 13 1 0 2.381548 -1.883065 -0.389709 14 1 0 0.941854 -1.660393 0.755890 15 6 0 -1.213750 -0.268362 -0.548113 16 1 0 -0.907364 -0.871472 -1.377141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511600 2.5484458 1.9996011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8991523747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681011991 A.U. after 12 cycles Convg = 0.5216D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88805 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235909 0.400246 0.394703 -0.090657 0.002782 -0.000216 2 H 0.400246 0.467366 -0.019109 -0.001907 0.000058 0.001579 3 H 0.394703 -0.019109 0.464131 0.002511 -0.000055 0.000044 4 C -0.090657 -0.001907 0.002511 5.463028 0.386110 0.391448 5 H 0.002782 0.000058 -0.000055 0.386110 0.499938 -0.021795 6 H -0.000216 0.001579 0.000044 0.391448 -0.021795 0.486072 7 C 0.000895 0.000201 -0.000049 0.236508 -0.044948 -0.041278 8 H 0.002390 0.000373 -0.000022 -0.044394 0.003107 -0.001189 9 H -0.000042 -0.000005 0.000001 -0.043271 -0.001048 -0.001256 10 C -0.000026 -0.000007 -0.000005 -0.098916 -0.000809 0.004156 11 C -0.000809 -0.000004 0.000004 0.000027 0.000390 -0.000049 12 H -0.000001 0.000000 0.000000 0.001028 0.000451 -0.000035 13 H 0.000013 0.000000 0.000000 -0.000069 0.000002 0.000001 14 H 0.001705 0.000009 0.000034 -0.000060 0.000026 0.000004 15 C 0.522071 -0.054514 -0.050384 0.280445 -0.043151 -0.044402 16 H -0.039086 0.001931 -0.001279 -0.030219 -0.001119 0.001646 7 8 9 10 11 12 1 C 0.000895 0.002390 -0.000042 -0.000026 -0.000809 -0.000001 2 H 0.000201 0.000373 -0.000005 -0.000007 -0.000004 0.000000 3 H -0.000049 -0.000022 0.000001 -0.000005 0.000004 0.000000 4 C 0.236508 -0.044394 -0.043271 -0.098916 0.000027 0.001028 5 H -0.044948 0.003107 -0.001048 -0.000809 0.000390 0.000451 6 H -0.041278 -0.001189 -0.001256 0.004156 -0.000049 -0.000035 7 C 5.451517 0.393328 0.384242 0.281819 -0.089498 -0.030747 8 H 0.393328 0.479994 -0.021672 -0.044339 -0.000423 0.001596 9 H 0.384242 -0.021672 0.502356 -0.042073 0.002723 -0.001476 10 C 0.281819 -0.044339 -0.042073 5.317185 0.526300 0.400628 11 C -0.089498 -0.000423 0.002723 0.526300 5.231702 -0.040269 12 H -0.030747 0.001596 -0.001476 0.400628 -0.040269 0.446611 13 H 0.002529 0.000055 -0.000053 -0.051435 0.393456 -0.001376 14 H -0.002345 0.001612 0.000088 -0.052057 0.396629 0.001899 15 C -0.097587 -0.001990 0.004474 -0.007230 -0.004584 0.000030 16 H 0.000554 0.000099 -0.000025 0.001866 0.000985 0.000009 13 14 15 16 1 C 0.000013 0.001705 0.522071 -0.039086 2 H 0.000000 0.000009 -0.054514 0.001931 3 H 0.000000 0.000034 -0.050384 -0.001279 4 C -0.000069 -0.000060 0.280445 -0.030219 5 H 0.000002 0.000026 -0.043151 -0.001119 6 H 0.000001 0.000004 -0.044402 0.001646 7 C 0.002529 -0.002345 -0.097587 0.000554 8 H 0.000055 0.001612 -0.001990 0.000099 9 H -0.000053 0.000088 0.004474 -0.000025 10 C -0.051435 -0.052057 -0.007230 0.001866 11 C 0.393456 0.396629 -0.004584 0.000985 12 H -0.001376 0.001899 0.000030 0.000009 13 H 0.467457 -0.018188 0.000096 0.000019 14 H -0.018188 0.447794 0.002862 -0.000099 15 C 0.000096 0.002862 5.305978 0.399025 16 H 0.000019 -0.000099 0.399025 0.432612 Mulliken atomic charges: 1 1 C -0.429876 2 H 0.203783 3 H 0.209473 4 C -0.451613 5 H 0.220061 6 H 0.225271 7 C -0.445141 8 H 0.231472 9 H 0.217038 10 C -0.235057 11 C -0.416581 12 H 0.221652 13 H 0.207493 14 H 0.220086 15 C -0.211139 16 H 0.233080 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016621 4 C -0.006281 7 C 0.003369 10 C -0.013405 11 C 0.010998 15 C 0.021940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6916 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9816 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1991 XXXZ= -29.5842 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991523747D+02 E-N=-9.819917224718D+02 KE= 2.311360657385D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030918140 0.042553541 -0.012820386 2 1 0.004071203 -0.003540556 0.001420461 3 1 0.002710526 -0.004831876 0.001633011 4 6 0.006371986 0.005506544 0.024699766 5 1 -0.001482228 0.007628409 -0.007291709 6 1 0.005401618 -0.004644793 -0.006817333 7 6 -0.009365921 0.025848272 0.007936911 8 1 0.001042328 -0.007363377 0.003332459 9 1 -0.006535408 -0.004362998 -0.008140865 10 6 0.016262822 -0.021979019 0.045965752 11 6 -0.016377191 0.006120696 -0.050247434 12 1 -0.000272371 0.001493863 -0.004551139 13 1 0.001966021 0.000224896 0.005141072 14 1 -0.000901761 0.000412417 0.004649178 15 6 0.030993972 -0.044334869 -0.003510234 16 1 -0.002967455 0.001268851 -0.001399510 ------------------------------------------------------------------- Cartesian Forces: Max 0.050247434 RMS 0.016843896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860566 RMS 0.009414248 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=-1.78933650D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623201 RMS(Int)= 0.00563317 Iteration 2 RMS(Cart)= 0.00994660 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R2 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R3 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R4 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R5 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R6 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R7 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R8 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R9 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R10 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R11 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R12 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R13 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R14 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R15 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 A1 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A2 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A3 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A4 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A5 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A6 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A7 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A8 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A9 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A10 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A11 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A12 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A13 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A14 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A15 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A16 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A17 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A18 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A19 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A20 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A21 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 A22 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A23 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A24 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 D1 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D2 3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D3 3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D4 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D5 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D6 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D7 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01215 D8 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D9 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D10 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D11 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D12 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D13 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D14 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D15 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D16 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D17 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D18 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D19 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D20 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D21 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D22 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D23 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D24 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D25 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D26 3.14159 -0.00075 0.00000 -0.01519 -0.01513 3.12646 D27 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D28 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 D29 3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.639775 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027692 -0.557593 3.236334 2 1 0 2.043911 -1.514278 2.749656 3 1 0 2.736214 -0.384785 4.023142 4 6 0 0.132663 0.153715 1.782942 5 1 0 -0.045071 1.083946 1.255532 6 1 0 0.549946 -0.556227 1.079505 7 6 0 -1.235942 -0.388358 2.309932 8 1 0 -1.079738 -1.324978 2.826559 9 1 0 -1.870252 -0.576398 1.450032 10 6 0 -1.967395 0.583594 3.229479 11 6 0 -1.901703 0.546072 4.541794 12 1 0 -2.574909 1.332625 2.757192 13 1 0 -2.426065 1.263446 5.143884 14 1 0 -1.322326 -0.202548 5.042991 15 6 0 1.167861 0.369768 2.876742 16 1 0 1.175954 1.320533 3.369134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.072815 1.837609 0.000000 4 C 2.491875 2.714702 3.476630 0.000000 5 H 3.303721 3.653358 4.189556 1.084011 0.000000 6 H 2.614507 2.437047 3.670717 1.083036 1.753624 7 C 3.396787 3.495495 4.325866 1.563535 2.167398 8 H 3.226905 3.130324 4.108194 2.178437 3.056400 9 H 4.287796 4.229576 5.279881 2.157675 2.475048 10 C 4.154886 4.552129 4.867402 2.586022 2.800384 11 C 4.285142 4.798403 4.758757 3.450196 3.812599 12 H 4.998643 5.425717 5.723648 3.109652 2.952441 13 H 5.175991 5.781762 5.533701 4.367439 4.562964 14 H 3.822654 4.279202 4.188681 3.587734 4.198964 15 C 1.314767 2.081644 2.084062 1.521418 2.146992 16 H 2.066506 3.028738 2.402134 2.228436 2.452384 6 7 8 9 10 6 H 0.000000 7 C 2.175207 0.000000 8 H 2.509791 1.080999 0.000000 9 H 2.448480 1.084960 1.755025 0.000000 10 C 3.501226 1.524887 2.143111 2.126370 0.000000 11 C 4.383274 2.509503 2.668049 3.289365 1.314494 12 H 4.018347 2.225906 3.050115 2.418590 1.073859 13 H 5.356028 3.489432 3.725927 4.163953 2.082673 14 H 4.397694 2.740730 2.496251 3.653675 2.079173 15 C 2.114083 2.583466 2.815383 3.487243 3.162274 16 H 3.025973 3.139978 3.518702 4.069481 3.231599 11 12 13 14 15 11 C 0.000000 12 H 2.063171 0.000000 13 H 1.073356 2.392329 0.000000 14 H 1.071125 3.024995 1.837813 0.000000 15 C 3.496528 3.866486 4.342223 3.349808 0.000000 16 H 3.383327 3.800473 4.015911 3.370902 1.070733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287483 -0.744227 0.306574 2 1 0 -2.600129 -0.170007 1.157979 3 1 0 -2.751575 -1.698609 0.149393 4 6 0 -0.669449 1.047087 -0.311975 5 1 0 -0.437554 1.490975 -1.273364 6 1 0 -1.365679 1.700055 0.199750 7 6 0 0.649933 0.948025 0.521125 8 1 0 0.434891 0.520658 1.490493 9 1 0 1.023680 1.955715 0.669487 10 6 0 1.746094 0.136198 -0.160526 11 6 0 1.973330 -1.136934 0.074837 12 1 0 2.365170 0.656292 -0.867224 13 1 0 2.750232 -1.666423 -0.443004 14 1 0 1.387731 -1.677770 0.790293 15 6 0 -1.367273 -0.289519 -0.515050 16 1 0 -1.077688 -0.874665 -1.363705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692210 2.1837270 1.8079046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8769760507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689122772 A.U. after 13 cycles Convg = 0.2005D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251952 0.001877527 0.000553495 2 1 0.002203096 -0.001828370 0.001248290 3 1 0.001274673 -0.002214607 -0.000314738 4 6 0.001056296 0.002518632 0.005143947 5 1 0.000404496 0.000175001 -0.000927773 6 1 -0.003652830 -0.001154978 -0.002601992 7 6 -0.002524523 0.006896797 0.001340246 8 1 0.002121106 -0.001072161 0.000178226 9 1 0.000694091 -0.002599746 -0.000670666 10 6 0.005807968 -0.003824008 -0.004107216 11 6 -0.001147140 0.000860467 -0.001217804 12 1 0.001467977 0.001875848 -0.002911123 13 1 0.000509562 -0.001407734 0.002117897 14 1 0.000839177 -0.000121228 0.003499880 15 6 -0.006867310 -0.002178424 -0.002833430 16 1 -0.002438590 0.002196984 0.001502762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896797 RMS 0.002587546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007893947 RMS 0.002649251 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= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294122D-03 EMin= 2.35427283D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110729 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572055 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R2 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R3 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R4 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R5 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R6 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R7 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R8 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R9 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R10 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R11 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R12 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R13 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R14 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R15 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 A1 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A2 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A3 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A4 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A5 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A6 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A7 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A8 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A9 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A10 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A11 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A12 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A13 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A14 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A15 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A16 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A17 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A18 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A19 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A20 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A21 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 A22 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A23 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A24 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 D1 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D2 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D3 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D4 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D5 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D6 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D7 -1.01215 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D8 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D9 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D10 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D11 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D12 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D13 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D14 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D15 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D16 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D17 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D18 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D19 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D20 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D21 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D22 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D23 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D24 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D25 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D26 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D27 -0.01512 0.00017 0.00085 -0.00519 -0.00450 -0.01962 D28 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 D29 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.314650 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070732 -0.530203 3.197904 2 1 0 2.200656 -1.444504 2.647202 3 1 0 2.758066 -0.357182 4.004010 4 6 0 0.116765 0.122712 1.786721 5 1 0 -0.055531 1.056033 1.259023 6 1 0 0.505651 -0.594441 1.070601 7 6 0 -1.244203 -0.396206 2.324407 8 1 0 -1.081269 -1.323684 2.860693 9 1 0 -1.884057 -0.607795 1.471523 10 6 0 -1.923258 0.610308 3.225383 11 6 0 -1.930355 0.553628 4.539107 12 1 0 -2.408403 1.430260 2.724230 13 1 0 -2.413203 1.306048 5.133611 14 1 0 -1.452843 -0.247349 5.072064 15 6 0 1.126098 0.333018 2.894073 16 1 0 1.025993 1.237890 3.464296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075220 0.000000 3 H 1.073392 1.825897 0.000000 4 C 2.497143 2.745760 3.481830 0.000000 5 H 3.285787 3.642816 4.177135 1.085928 0.000000 6 H 2.641784 2.466034 3.706016 1.085527 1.753423 7 C 3.430706 3.615271 4.340593 1.552616 2.158004 8 H 3.267787 3.291080 4.120897 2.163507 3.046397 9 H 4.315874 4.332111 5.293921 2.153202 2.481328 10 C 4.153730 4.643621 4.843252 2.543461 2.748390 11 C 4.356857 4.963576 4.805954 3.457168 3.811341 12 H 4.912274 5.432645 5.614730 2.994174 2.796942 13 H 5.217705 5.919076 5.548365 4.359208 4.542418 14 H 4.001008 4.545459 4.345637 3.659794 4.265040 15 C 1.315217 2.091699 2.090850 1.513013 2.142985 16 H 2.070892 3.040183 2.415703 2.210107 2.462924 6 7 8 9 10 6 H 0.000000 7 C 2.161786 0.000000 8 H 2.500907 1.083681 0.000000 9 H 2.423143 1.087012 1.756917 0.000000 10 C 3.463251 1.511934 2.140624 2.135729 0.000000 11 C 4.391209 2.505570 2.657502 3.280414 1.314965 12 H 3.914794 2.202543 3.060084 2.449057 1.076495 13 H 5.351600 3.486525 3.722324 4.165775 2.089362 14 H 4.468543 2.759585 2.487313 3.644141 2.089760 15 C 2.137799 2.544527 2.760117 3.459742 3.079810 16 H 3.059080 3.020498 3.371431 3.980715 3.024735 11 12 13 14 15 11 C 0.000000 12 H 2.071423 0.000000 13 H 1.073645 2.412586 0.000000 14 H 1.074069 3.039703 1.827326 0.000000 15 C 3.478033 3.704793 4.299881 3.425115 0.000000 16 H 3.219227 3.518492 3.823523 3.306884 1.074229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326197 -0.741576 0.265418 2 1 0 -2.763827 -0.130442 1.034245 3 1 0 -2.755119 -1.716021 0.128837 4 6 0 -0.668656 1.037998 -0.301497 5 1 0 -0.440593 1.466136 -1.273054 6 1 0 -1.351611 1.713115 0.204626 7 6 0 0.647020 0.951281 0.518315 8 1 0 0.431057 0.516648 1.487242 9 1 0 1.012011 1.962916 0.676341 10 6 0 1.707746 0.138434 -0.188851 11 6 0 2.012099 -1.107747 0.100172 12 1 0 2.216610 0.638615 -0.994901 13 1 0 2.762897 -1.646422 -0.446497 14 1 0 1.521805 -1.638779 0.894679 15 6 0 -1.325324 -0.314238 -0.473116 16 1 0 -0.913357 -0.950675 -1.234166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956848 2.1802589 1.8050175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4876762963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691276260 A.U. after 13 cycles Convg = 0.2787D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001793008 -0.000483459 -0.000381830 2 1 0.000254081 -0.000003284 0.000256813 3 1 0.000025775 -0.000265355 0.000081259 4 6 0.001214205 0.001225741 -0.000497867 5 1 0.001047604 -0.000079624 -0.000305692 6 1 -0.000324990 0.000407215 0.000498451 7 6 -0.001511718 -0.000500815 0.001220845 8 1 0.000594156 0.000239572 -0.000238854 9 1 -0.000264446 -0.000509972 0.001300426 10 6 0.001030609 0.000124193 -0.002998826 11 6 -0.000929501 -0.000096140 0.001415670 12 1 0.000347051 0.000514267 -0.000065374 13 1 0.000215551 -0.000198702 0.000317646 14 1 -0.000278598 -0.000159910 0.000325719 15 6 -0.002292323 0.000143157 -0.001306178 16 1 -0.000920466 -0.000356883 0.000377793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998826 RMS 0.000879055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002082050 RMS 0.000629242 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928611D-03 EMin= 1.90173523D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761842 RMS(Int)= 0.01037952 Iteration 2 RMS(Cart)= 0.01525298 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R2 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R3 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R4 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R5 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R6 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R7 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R8 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R9 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R10 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R11 2.48492 0.00208 0.00042 0.00813 0.00855 2.49348 R12 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R13 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R14 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R15 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 A1 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A2 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A3 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A4 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A5 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A6 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A7 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A8 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A9 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A10 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A11 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A12 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A13 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A14 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A15 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A16 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A17 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A18 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A19 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A20 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A21 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 A22 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A23 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A24 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 D1 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D2 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D3 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D4 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D5 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D6 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D7 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D8 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D9 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D10 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D11 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D12 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D13 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D14 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D15 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D16 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D17 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D18 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D19 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17418 D20 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97856 D21 1.34879 -0.00046 -0.06104 -0.13547 -0.19646 1.15233 D22 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D23 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D24 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D25 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D26 3.12122 0.00002 -0.00248 0.00849 0.00594 3.12716 D27 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D28 0.00389 -0.00017 0.01341 -0.02066 -0.00719 -0.00330 D29 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.650119 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199159 -0.495840 3.077839 2 1 0 2.428271 -1.308066 2.411546 3 1 0 2.888337 -0.341375 3.886223 4 6 0 0.117031 0.075181 1.816223 5 1 0 -0.035945 1.009607 1.285282 6 1 0 0.474698 -0.654133 1.098217 7 6 0 -1.243342 -0.404339 2.390889 8 1 0 -1.082640 -1.303419 2.973489 9 1 0 -1.896984 -0.655857 1.561741 10 6 0 -1.892549 0.665268 3.233222 11 6 0 -2.082992 0.582927 4.536299 12 1 0 -2.201910 1.549796 2.701580 13 1 0 -2.539029 1.378040 5.094974 14 1 0 -1.796871 -0.287912 5.097756 15 6 0 1.135943 0.267796 2.911293 16 1 0 0.939660 1.070859 3.598279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075245 0.000000 3 H 1.073457 1.822313 0.000000 4 C 2.500599 2.758552 3.484043 0.000000 5 H 3.236560 3.565450 4.140226 1.085565 0.000000 6 H 2.630157 2.443135 3.700871 1.084139 1.750366 7 C 3.511564 3.781255 4.394401 1.552673 2.163196 8 H 3.381313 3.555601 4.186559 2.163103 3.048886 9 H 4.370646 4.455937 5.329298 2.157646 2.512701 10 C 4.256100 4.820652 4.929160 2.528735 2.712935 11 C 4.650555 5.333097 5.098142 3.535070 3.865432 12 H 4.867813 5.448859 5.557924 2.887184 2.643692 13 H 5.480026 6.252201 5.820118 4.416141 4.573284 14 H 4.482360 5.109625 4.839613 3.816191 4.395381 15 C 1.319586 2.098381 2.095821 1.508131 2.137174 16 H 2.076473 3.046897 2.423770 2.200867 2.511078 6 7 8 9 10 6 H 0.000000 7 C 2.164500 0.000000 8 H 2.522602 1.083325 0.000000 9 H 2.416555 1.085355 1.753718 0.000000 10 C 3.450062 1.508328 2.144561 2.130549 0.000000 11 C 4.460102 2.506490 2.646012 3.227565 1.319492 12 H 3.819987 2.198641 3.076936 2.501422 1.077374 13 H 5.402439 3.488231 3.716449 4.127068 2.095734 14 H 4.614158 2.765335 2.460465 3.556516 2.096233 15 C 2.138794 2.526575 2.719319 3.445732 3.071382 16 H 3.072799 2.898188 3.180763 3.895585 2.884298 11 12 13 14 15 11 C 0.000000 12 H 2.077299 0.000000 13 H 1.073449 2.423114 0.000000 14 H 1.074923 3.046783 1.823788 0.000000 15 C 3.619599 3.581726 4.416619 3.700112 0.000000 16 H 3.202247 3.301955 3.799438 3.403424 1.074889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451018 -0.716416 0.217062 2 1 0 -3.004245 -0.027759 0.830123 3 1 0 -2.862076 -1.704230 0.130081 4 6 0 -0.693851 0.991946 -0.279783 5 1 0 -0.496607 1.392121 -1.269433 6 1 0 -1.365013 1.679055 0.222988 7 6 0 0.642017 0.920463 0.508343 8 1 0 0.457981 0.463772 1.473309 9 1 0 0.994446 1.932639 0.679481 10 6 0 1.689728 0.147927 -0.253591 11 6 0 2.189083 -1.013719 0.123610 12 1 0 2.024375 0.602087 -1.171462 13 1 0 2.925416 -1.532034 -0.460732 14 1 0 1.886859 -1.491383 1.037917 15 6 0 -1.334655 -0.368450 -0.394459 16 1 0 -0.808960 -1.084774 -0.999366 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6198007 2.0231021 1.7196593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4328838962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692393841 A.U. after 13 cycles Convg = 0.3219D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002499671 0.002351107 -0.000616521 2 1 -0.000591081 0.000243030 -0.000027400 3 1 -0.000131450 0.000536330 0.000073707 4 6 0.000374226 -0.000475876 -0.000054525 5 1 -0.000216263 0.000548668 -0.000448595 6 1 0.000769021 -0.000187749 0.000336968 7 6 -0.000133008 0.000947452 -0.000460793 8 1 -0.000107669 0.000350489 0.000451952 9 1 -0.000830000 -0.000128604 -0.000482858 10 6 -0.001429282 -0.001294409 0.004980783 11 6 -0.000348842 0.000278857 -0.003399300 12 1 0.000574879 0.000026874 0.000316914 13 1 -0.000191897 0.000197083 -0.000300908 14 1 0.000504214 0.000349819 -0.000552057 15 6 0.004501763 -0.003169211 0.000024165 16 1 -0.000244939 -0.000573861 0.000158467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980783 RMS 0.001363395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004479741 RMS 0.000943942 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578441D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248698 RMS(Int)= 0.00562875 Iteration 2 RMS(Cart)= 0.00843124 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R2 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R3 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R4 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R5 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R6 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R7 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R8 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R9 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R10 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R11 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R12 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R13 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R14 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R15 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 A1 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A2 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A3 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A4 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A5 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A6 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A7 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A8 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A9 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A10 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A11 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A12 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A13 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A14 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A15 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A16 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A17 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A18 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A19 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A20 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A21 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 A22 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A23 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A24 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 D1 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D2 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D3 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D4 -0.00227 -0.00015 0.00097 -0.00773 -0.00675 -0.00903 D5 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D6 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D7 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D8 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 D9 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D10 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D11 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D12 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D13 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D14 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D15 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D16 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D17 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D18 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D19 -1.17418 0.00052 0.06002 0.13868 0.19869 -0.97549 D20 -1.97856 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D21 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D22 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D23 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D24 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D25 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D26 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D27 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D28 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 D29 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.356491 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282105 -0.450840 3.006377 2 1 0 2.585757 -1.150021 2.248462 3 1 0 2.970552 -0.304987 3.817194 4 6 0 0.118767 0.022150 1.845406 5 1 0 -0.002996 0.956904 1.304218 6 1 0 0.460878 -0.723855 1.136693 7 6 0 -1.263085 -0.404059 2.416902 8 1 0 -1.134776 -1.297690 3.015871 9 1 0 -1.921441 -0.648486 1.587486 10 6 0 -1.886563 0.693744 3.240438 11 6 0 -2.157930 0.614976 4.525262 12 1 0 -2.098834 1.604230 2.705003 13 1 0 -2.596178 1.432916 5.065092 14 1 0 -1.948898 -0.271854 5.095251 15 6 0 1.137045 0.193194 2.942824 16 1 0 0.866435 0.882212 3.722370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074938 0.000000 3 H 1.073619 1.822929 0.000000 4 C 2.500321 2.760883 3.482477 0.000000 5 H 3.178172 3.468771 4.092604 1.086957 0.000000 6 H 2.624333 2.435726 3.695809 1.084360 1.751626 7 C 3.594168 3.924081 4.460305 1.554920 2.162894 8 H 3.520273 3.801722 4.298988 2.164102 3.048586 9 H 4.440959 4.582931 5.387132 2.163035 2.517528 10 C 4.329279 4.938130 4.992162 2.533476 2.714042 11 C 4.812161 5.549918 5.258234 3.566009 3.890473 12 H 4.848378 5.453414 5.529987 2.856508 2.602646 13 H 5.620008 6.438743 5.963727 4.441572 4.592967 14 H 4.721951 5.425724 5.082866 3.863052 4.434898 15 C 1.315288 2.094070 2.091520 1.506809 2.137283 16 H 2.072149 3.042769 2.417798 2.195839 2.570788 6 7 8 9 10 6 H 0.000000 7 C 2.171003 0.000000 8 H 2.531148 1.083422 0.000000 9 H 2.425765 1.086788 1.755162 0.000000 10 C 3.456271 1.507351 2.140426 2.129566 0.000000 11 C 4.486984 2.506863 2.642612 3.206679 1.315529 12 H 3.798908 2.194244 3.073628 2.520921 1.077374 13 H 5.424902 3.487767 3.713652 4.108680 2.092675 14 H 4.656341 2.767918 2.457429 3.528034 2.092032 15 C 2.135484 2.528623 2.718317 3.449595 3.079177 16 H 3.070774 2.809554 3.042361 3.830537 2.801210 11 12 13 14 15 11 C 0.000000 12 H 2.072549 0.000000 13 H 1.073547 2.417999 0.000000 14 H 1.074733 3.042279 1.823766 0.000000 15 C 3.679521 3.538149 4.469663 3.791077 0.000000 16 H 3.140514 3.217012 3.754445 3.338079 1.075020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535242 -0.686021 0.172362 2 1 0 -3.162516 0.063607 0.619660 3 1 0 -2.941979 -1.678759 0.131198 4 6 0 -0.703940 0.960558 -0.259746 5 1 0 -0.542087 1.325289 -1.270810 6 1 0 -1.364041 1.661525 0.239001 7 6 0 0.663561 0.923768 0.479419 8 1 0 0.519051 0.495258 1.463949 9 1 0 1.017063 1.943555 0.606620 10 6 0 1.690505 0.133402 -0.290526 11 6 0 2.268332 -0.970463 0.131629 12 1 0 1.934335 0.524632 -1.264292 13 1 0 2.989288 -1.498335 -0.463415 14 1 0 2.041432 -1.397502 1.091424 15 6 0 -1.341369 -0.404124 -0.302175 16 1 0 -0.741634 -1.181986 -0.739114 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981938 1.9418629 1.6645094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8976662664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692610713 A.U. after 13 cycles Convg = 0.1808D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001753654 -0.000704628 -0.000240859 2 1 -0.000304873 -0.000153320 0.000063561 3 1 -0.000188397 0.000247318 0.000027146 4 6 -0.001497134 -0.000128803 -0.000129437 5 1 0.000095270 0.000239014 0.000038874 6 1 0.000090183 0.000055238 0.000098249 7 6 0.001259747 -0.000741412 -0.000712209 8 1 -0.000463597 -0.000257269 0.000110622 9 1 0.000116679 0.000161284 0.000079694 10 6 0.000118851 0.001170409 -0.000888989 11 6 0.000124801 -0.000202105 0.001812927 12 1 -0.000644916 -0.000151960 0.000025231 13 1 -0.000079363 0.000103584 -0.000339964 14 1 -0.000377024 -0.000160836 -0.000336577 15 6 -0.000077731 0.000322834 0.000575408 16 1 0.000073849 0.000200651 -0.000183675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812927 RMS 0.000578900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001801647 RMS 0.000452382 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= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22823986D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277030 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R2 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R3 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R4 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R5 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R6 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R7 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R8 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R9 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R10 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R11 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R12 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R13 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R14 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R15 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 A1 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A2 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A3 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A4 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A5 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A6 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A7 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A8 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A9 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A10 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A11 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A12 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A13 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A14 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A15 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A16 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A17 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A18 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A19 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A20 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A21 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 A22 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A23 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A24 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 D1 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D2 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D3 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D4 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D5 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D6 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D7 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D8 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D9 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D10 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D11 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D12 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D13 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D14 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D15 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D16 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D17 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D18 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D19 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D20 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D21 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D22 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D23 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D24 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D25 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D26 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D27 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D28 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 D29 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.076081 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288879 -0.465595 3.000209 2 1 0 2.566960 -1.185806 2.252387 3 1 0 2.989792 -0.316358 3.799477 4 6 0 0.122304 0.033416 1.851227 5 1 0 -0.005096 0.972027 1.318064 6 1 0 0.460966 -0.706340 1.134628 7 6 0 -1.254795 -0.402164 2.424611 8 1 0 -1.122756 -1.292527 3.027747 9 1 0 -1.908339 -0.655128 1.594266 10 6 0 -1.894418 0.694051 3.241431 11 6 0 -2.173593 0.614496 4.525771 12 1 0 -2.126207 1.596067 2.700095 13 1 0 -2.633253 1.426155 5.056971 14 1 0 -1.959772 -0.269738 5.097640 15 6 0 1.153471 0.198347 2.940576 16 1 0 0.906695 0.907630 3.709750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074835 0.000000 3 H 1.073489 1.824339 0.000000 4 C 2.502643 2.761118 3.484322 0.000000 5 H 3.187271 3.484921 4.097157 1.086961 0.000000 6 H 2.622903 2.431972 3.694383 1.084179 1.751507 7 C 3.590677 3.905069 4.462525 1.553995 2.162081 8 H 3.510531 3.771814 4.296687 2.166218 3.049654 9 H 4.430490 4.554454 5.382324 2.159545 2.519178 10 C 4.347752 4.941251 5.018749 2.536981 2.710378 11 C 4.838139 5.557176 5.296653 3.572392 3.888392 12 H 4.881957 5.474037 5.571306 2.866750 2.607402 13 H 5.660069 6.459896 6.019658 4.450799 4.592698 14 H 4.742216 5.424569 5.117185 3.868610 4.432599 15 C 1.316635 2.094621 2.091580 1.509035 2.138552 16 H 2.073555 3.043495 2.417745 2.198551 2.560405 6 7 8 9 10 6 H 0.000000 7 C 2.168043 0.000000 8 H 2.536866 1.083492 0.000000 9 H 2.414021 1.086547 1.754506 0.000000 10 C 3.456522 1.509305 2.141872 2.129232 0.000000 11 C 4.492811 2.508518 2.642928 3.205624 1.316737 12 H 3.800688 2.197312 3.075426 2.517579 1.077221 13 H 5.431989 3.488871 3.713568 4.104579 2.092377 14 H 4.664339 2.767602 2.455840 3.524884 2.092528 15 C 2.135291 2.535069 2.722409 3.451906 3.102557 16 H 3.071616 2.835345 3.069933 3.852519 2.848012 11 12 13 14 15 11 C 0.000000 12 H 2.073360 0.000000 13 H 1.073430 2.416781 0.000000 14 H 1.074534 3.042557 1.825180 0.000000 15 C 3.708824 3.573197 4.508427 3.816322 0.000000 16 H 3.199998 3.269838 3.822971 3.395448 1.074993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545575 -0.678855 0.179173 2 1 0 -3.150480 0.070573 0.656369 3 1 0 -2.966587 -1.664832 0.124613 4 6 0 -0.702190 0.954626 -0.264554 5 1 0 -0.531422 1.318296 -1.274538 6 1 0 -1.360012 1.660259 0.230214 7 6 0 0.658949 0.912073 0.484040 8 1 0 0.511975 0.472611 1.463441 9 1 0 1.006058 1.932082 0.624324 10 6 0 1.699363 0.137129 -0.287323 11 6 0 2.283783 -0.966193 0.130923 12 1 0 1.959025 0.546555 -1.249275 13 1 0 3.021665 -1.475295 -0.459499 14 1 0 2.052699 -1.402084 1.085502 15 6 0 -1.355381 -0.404865 -0.312658 16 1 0 -0.776618 -1.181653 -0.778751 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486897 1.9209195 1.6545066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5651330520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692653095 A.U. after 10 cycles Convg = 0.8352D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415616 0.000048791 -0.000000251 2 1 0.000010909 0.000101051 -0.000053949 3 1 -0.000087795 -0.000070966 0.000081312 4 6 -0.000403497 -0.000652366 0.000583027 5 1 0.000215954 0.000144637 0.000074260 6 1 0.000249064 -0.000009362 -0.000075078 7 6 0.000633936 0.000399494 -0.000028212 8 1 -0.000126276 -0.000086858 0.000037584 9 1 -0.000181909 0.000083046 0.000014392 10 6 -0.000501241 -0.000368720 0.000261618 11 6 -0.000124226 -0.000110833 -0.000330184 12 1 0.000119817 0.000054580 0.000027062 13 1 0.000204625 0.000111220 0.000028955 14 1 0.000071693 0.000061321 -0.000022471 15 6 0.000484516 0.000268450 -0.000656020 16 1 -0.000149952 0.000026515 0.000057956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656020 RMS 0.000263900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479223 RMS 0.000137461 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 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83588592D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107416 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R2 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R3 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R4 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R5 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R6 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R7 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R8 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R9 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R10 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R11 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R12 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R13 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R14 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R15 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 A1 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A2 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A3 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A4 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A5 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A6 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A7 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A8 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A9 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A10 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A11 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A12 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A13 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A14 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A15 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A16 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A17 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A18 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A19 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A20 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A21 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 A22 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A23 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A24 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 D1 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D2 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D3 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D4 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D5 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D6 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D7 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D8 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D9 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D10 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D11 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D12 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D13 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D14 -2.06296 0.00001 -0.00962 -0.00081 -0.01043 -2.07340 D15 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D16 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D17 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D18 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D19 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D20 -2.05132 0.00009 0.01225 -0.00641 0.00585 -2.04547 D21 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D22 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D23 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D24 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D25 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D26 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D27 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D28 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 D29 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.032537 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282129 -0.463190 3.007645 2 1 0 2.559449 -1.192541 2.268475 3 1 0 2.979406 -0.310437 3.809404 4 6 0 0.121491 0.031472 1.847138 5 1 0 -0.004780 0.967309 1.308632 6 1 0 0.463776 -0.711585 1.135434 7 6 0 -1.256406 -0.401732 2.419827 8 1 0 -1.128534 -1.296041 3.018277 9 1 0 -1.912060 -0.647427 1.588859 10 6 0 -1.892726 0.691979 3.242732 11 6 0 -2.165633 0.608860 4.528016 12 1 0 -2.122001 1.597643 2.706419 13 1 0 -2.616036 1.421949 5.064948 14 1 0 -1.951549 -0.277885 5.095752 15 6 0 1.150976 0.206356 2.935938 16 1 0 0.903336 0.923803 3.697355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073474 1.824536 0.000000 4 C 2.501964 2.760321 3.483542 0.000000 5 H 3.187935 3.487338 4.097788 1.087072 0.000000 6 H 2.621694 2.430420 3.693159 1.084351 1.751637 7 C 3.587554 3.899877 4.458853 1.553783 2.162313 8 H 3.510894 3.764855 4.297960 2.167123 3.050978 9 H 4.431492 4.555593 5.382455 2.159385 2.514681 10 C 4.338098 4.931780 5.006358 2.537917 2.716779 11 C 4.821142 5.538679 5.275693 3.570913 3.893867 12 H 4.871769 5.467439 5.557130 2.867841 2.614144 13 H 5.637222 6.437504 5.990536 4.447671 4.597310 14 H 4.724253 5.401777 5.096084 3.866095 4.436519 15 C 1.316412 2.094329 2.091213 1.508611 2.136106 16 H 2.073770 3.043570 2.417844 2.197917 2.555889 6 7 8 9 10 6 H 0.000000 7 C 2.169033 0.000000 8 H 2.534194 1.083644 0.000000 9 H 2.419568 1.086626 1.754381 0.000000 10 C 3.458873 1.509397 2.141634 2.128304 0.000000 11 C 4.490766 2.508476 2.642638 3.206431 1.316564 12 H 3.806149 2.197473 3.075328 2.516616 1.077230 13 H 5.429391 3.488706 3.713354 4.106226 2.092009 14 H 4.658971 2.767515 2.455586 3.526531 2.092315 15 C 2.134637 2.536067 2.731326 3.453370 3.097430 16 H 3.071017 2.837888 3.085020 3.852399 2.842250 11 12 13 14 15 11 C 0.000000 12 H 2.073116 0.000000 13 H 1.073439 2.416112 0.000000 14 H 1.074465 3.042297 1.825357 0.000000 15 C 3.700894 3.563809 4.494522 3.811161 0.000000 16 H 3.194958 3.254025 3.808469 3.398520 1.075087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536774 -0.684355 0.182533 2 1 0 -3.139945 0.058915 0.671374 3 1 0 -2.953124 -1.672189 0.126113 4 6 0 -0.703278 0.958819 -0.262540 5 1 0 -0.536645 1.327699 -1.271444 6 1 0 -1.363293 1.659419 0.236815 7 6 0 0.659746 0.916584 0.482189 8 1 0 0.515741 0.483453 1.465013 9 1 0 1.010380 1.936435 0.615292 10 6 0 1.697216 0.135378 -0.287001 11 6 0 2.275640 -0.970111 0.133307 12 1 0 1.955514 0.538702 -1.251904 13 1 0 3.005883 -1.487646 -0.459293 14 1 0 2.043753 -1.401778 1.089532 15 6 0 -1.353168 -0.401443 -0.319442 16 1 0 -0.774558 -1.172241 -0.795773 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995350 1.9303993 1.6597474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6418445321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660331 A.U. after 9 cycles Convg = 0.8942D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175406 0.000015034 0.000072437 2 1 0.000022061 0.000050489 -0.000020272 3 1 0.000048133 0.000032916 -0.000038260 4 6 -0.000069788 0.000030237 0.000171106 5 1 -0.000057552 0.000023301 -0.000073205 6 1 -0.000032291 -0.000003321 -0.000003786 7 6 0.000074069 0.000099297 -0.000036666 8 1 0.000049793 0.000032736 -0.000004091 9 1 -0.000007941 -0.000042719 -0.000064555 10 6 0.000175410 -0.000035628 0.000126478 11 6 0.000051509 0.000022275 -0.000136814 12 1 0.000010325 0.000007616 -0.000020218 13 1 -0.000079638 -0.000036398 0.000003444 14 1 0.000029633 0.000023252 0.000015614 15 6 -0.000070032 -0.000242294 0.000040079 16 1 0.000031713 0.000023205 -0.000031292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242294 RMS 0.000074129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331533 RMS 0.000065071 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 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4304D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22162817D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172746 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R2 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R3 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R4 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R5 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R6 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R7 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R8 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R9 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R10 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R11 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R12 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R13 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R14 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R15 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 A1 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A2 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A3 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A4 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A5 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A6 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A7 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A8 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A9 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A10 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A11 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A12 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A13 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A14 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A15 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A16 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A17 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A18 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A19 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A20 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A21 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 A22 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A23 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A24 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 D1 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D2 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D3 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D4 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D5 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D6 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D7 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D8 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D9 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D10 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D11 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D12 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D13 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D14 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D15 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D16 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D17 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D18 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D19 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D20 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D21 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D22 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D23 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D24 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D25 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D26 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D27 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D28 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 D29 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006302 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282289 -0.463369 3.007338 2 1 0 2.561321 -1.189697 2.265859 3 1 0 2.980077 -0.310394 3.808624 4 6 0 0.121322 0.031035 1.847810 5 1 0 -0.004401 0.967246 1.309666 6 1 0 0.463404 -0.711811 1.135780 7 6 0 -1.256543 -0.401681 2.419895 8 1 0 -1.128707 -1.295819 3.018589 9 1 0 -1.912100 -0.647527 1.588803 10 6 0 -1.892279 0.692380 3.242476 11 6 0 -2.165311 0.609819 4.527651 12 1 0 -2.122459 1.597439 2.705483 13 1 0 -2.617298 1.422461 5.063950 14 1 0 -1.950413 -0.276312 5.096031 15 6 0 1.150084 0.204299 2.937242 16 1 0 0.901853 0.920468 3.699652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073485 1.824460 0.000000 4 C 2.501743 2.760172 3.483367 0.000000 5 H 3.187115 3.485634 4.096861 1.087151 0.000000 6 H 2.621601 2.430373 3.693084 1.084355 1.751659 7 C 3.587788 3.901382 4.459355 1.553395 2.162043 8 H 3.511124 3.767516 4.298526 2.166527 3.050564 9 H 4.431597 4.556737 5.382811 2.159244 2.514900 10 C 4.337979 4.932601 5.006589 2.537136 2.715766 11 C 4.821227 5.540308 5.276249 3.570046 3.892648 12 H 4.872356 5.468016 5.558113 2.867713 2.613736 13 H 5.638436 6.439781 5.992432 4.447434 4.596640 14 H 4.723706 5.403693 5.095912 3.864905 4.435083 15 C 1.316276 2.094175 2.091194 1.508387 2.136335 16 H 2.073622 3.043418 2.417832 2.197644 2.556466 6 7 8 9 10 6 H 0.000000 7 C 2.168721 0.000000 8 H 2.533941 1.083632 0.000000 9 H 2.419170 1.086696 1.754501 0.000000 10 C 3.458202 1.509228 2.141518 2.128468 0.000000 11 C 4.490171 2.508312 2.642587 3.206534 1.316449 12 H 3.805692 2.197237 3.075145 2.516167 1.077254 13 H 5.429214 3.488578 3.713280 4.105947 2.091994 14 H 4.658300 2.767468 2.455679 3.527026 2.092226 15 C 2.134491 2.535096 2.729443 3.452660 3.096347 16 H 3.070832 2.836288 3.082037 3.851314 2.840459 11 12 13 14 15 11 C 0.000000 12 H 2.073048 0.000000 13 H 1.073451 2.416164 0.000000 14 H 1.074460 3.042246 1.825266 0.000000 15 C 3.699418 3.564280 4.494438 3.808470 0.000000 16 H 3.192112 3.254708 3.807589 3.393756 1.075075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537170 -0.683834 0.181738 2 1 0 -3.142073 0.060646 0.666549 3 1 0 -2.954115 -1.671408 0.124967 4 6 0 -0.702924 0.958390 -0.262513 5 1 0 -0.536285 1.326500 -1.271782 6 1 0 -1.362918 1.659445 0.236242 7 6 0 0.659762 0.916686 0.482058 8 1 0 0.515543 0.483497 1.464812 9 1 0 1.010252 1.936657 0.615188 10 6 0 1.696878 0.135345 -0.287140 11 6 0 2.275307 -0.970061 0.133021 12 1 0 1.956069 0.539495 -1.251484 13 1 0 3.006956 -1.486595 -0.458739 14 1 0 2.042606 -1.402497 1.088696 15 6 0 -1.352348 -0.401922 -0.317568 16 1 0 -0.773062 -1.173356 -0.792019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044564 1.9308188 1.6599458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6685276069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661135 A.U. after 9 cycles Convg = 0.3248D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071767 0.000039240 -0.000019693 2 1 -0.000016577 -0.000030350 0.000020538 3 1 -0.000007007 -0.000019615 0.000008943 4 6 -0.000058569 -0.000028117 0.000031596 5 1 -0.000004573 0.000000889 -0.000014868 6 1 -0.000012090 0.000003488 -0.000012522 7 6 0.000073534 0.000023698 -0.000034270 8 1 0.000003984 0.000008057 -0.000001203 9 1 -0.000013502 -0.000008615 0.000006027 10 6 -0.000044213 -0.000015078 -0.000036845 11 6 -0.000011782 0.000002857 0.000025232 12 1 0.000024752 0.000008774 0.000000388 13 1 0.000002590 -0.000001732 0.000004876 14 1 0.000009049 0.000001456 0.000006804 15 6 -0.000010017 0.000044352 -0.000008054 16 1 -0.000007346 -0.000029303 0.000023052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073534 RMS 0.000025519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055479 RMS 0.000014641 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 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03618 0.04238 Eigenvalues --- 0.04603 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36336440D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70088 0.21608 0.06252 0.02268 -0.00216 Iteration 1 RMS(Cart)= 0.00089607 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R4 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R5 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R6 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R7 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R8 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R9 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R10 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R11 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R12 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R15 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 A1 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A2 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A3 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A4 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A5 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A6 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A7 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A8 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A9 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A10 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A11 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A12 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A13 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A14 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A15 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A16 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A17 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A18 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A19 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A20 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A21 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 A22 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A23 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A24 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 D1 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D2 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D3 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D4 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D5 -3.07054 0.00000 0.00049 0.00050 0.00099 -3.06954 D6 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D7 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93404 D8 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D9 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D10 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D11 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D12 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D13 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D14 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D15 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D16 -0.01140 0.00000 0.00098 -0.00022 0.00076 -0.01064 D17 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D18 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D19 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D20 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04544 D21 1.09108 0.00000 -0.00084 0.00013 -0.00071 1.09037 D22 0.07932 0.00001 -0.00067 0.00040 -0.00026 0.07906 D23 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D24 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D25 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00360 D26 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D27 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D28 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 D29 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282863 -0.463212 3.006641 2 1 0 2.561928 -1.188957 2.264608 3 1 0 2.980466 -0.311121 3.808257 4 6 0 0.121282 0.031190 1.848069 5 1 0 -0.004612 0.967612 1.310300 6 1 0 0.463189 -0.711315 1.135604 7 6 0 -1.256359 -0.401790 2.420203 8 1 0 -1.128135 -1.295562 3.019337 9 1 0 -1.911843 -0.648345 1.589251 10 6 0 -1.892588 0.692388 3.242244 11 6 0 -2.165864 0.610251 4.527415 12 1 0 -2.122447 1.597352 2.704947 13 1 0 -2.618072 1.423007 5.063357 14 1 0 -1.950778 -0.275580 5.096195 15 6 0 1.150254 0.203914 2.937438 16 1 0 0.901555 0.918703 3.700984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073485 1.824452 0.000000 4 C 2.501830 2.760256 3.483453 0.000000 5 H 3.187063 3.485488 4.097028 1.087167 0.000000 6 H 2.621746 2.430535 3.693226 1.084353 1.751615 7 C 3.588004 3.901686 4.459327 1.553288 2.161947 8 H 3.511107 3.767963 4.297920 2.166376 3.050422 9 H 4.431572 4.556643 5.382601 2.159249 2.515286 10 C 4.338814 4.933351 5.007400 2.537042 2.715255 11 C 4.822473 5.541612 5.277388 3.570049 3.892114 12 H 4.872750 5.468161 5.558712 2.867302 2.612821 13 H 5.639775 6.441099 5.993838 4.447392 4.595976 14 H 4.724950 5.405244 5.096784 3.864954 4.434647 15 C 1.316301 2.094186 2.091235 1.508423 2.136476 16 H 2.073599 3.043394 2.417818 2.197681 2.557128 6 7 8 9 10 6 H 0.000000 7 C 2.168604 0.000000 8 H 2.534188 1.083620 0.000000 9 H 2.418789 1.086706 1.754490 0.000000 10 C 3.458035 1.509227 2.141500 2.128455 0.000000 11 C 4.490305 2.508340 2.642594 3.206462 1.316469 12 H 3.805035 2.197215 3.075134 2.516403 1.077257 13 H 5.429249 3.488611 3.713293 4.105931 2.092028 14 H 4.658689 2.767505 2.455696 3.526914 2.092243 15 C 2.134551 2.534994 2.728771 3.452592 3.096837 16 H 3.070880 2.835612 3.080139 3.851009 2.840581 11 12 13 14 15 11 C 0.000000 12 H 2.073076 0.000000 13 H 1.073451 2.416224 0.000000 14 H 1.074462 3.042271 1.825255 0.000000 15 C 3.699970 3.564588 4.495108 3.808746 0.000000 16 H 3.191738 3.255341 3.807644 3.392452 1.075072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537862 -0.683407 0.181314 2 1 0 -3.142843 0.061503 0.665364 3 1 0 -2.954723 -1.671073 0.125536 4 6 0 -0.702767 0.958082 -0.262640 5 1 0 -0.535785 1.325797 -1.272014 6 1 0 -1.362661 1.659562 0.235644 7 6 0 0.659636 0.916354 0.482222 8 1 0 0.515200 0.482624 1.464693 9 1 0 1.009946 1.936311 0.616014 10 6 0 1.697131 0.135601 -0.287060 11 6 0 2.275856 -0.969783 0.132812 12 1 0 1.955958 0.539903 -1.251441 13 1 0 3.007667 -1.485971 -0.459050 14 1 0 2.043105 -1.402651 1.088281 15 6 0 -1.352514 -0.402137 -0.317170 16 1 0 -0.772748 -1.174266 -0.789894 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648828950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661217 A.U. after 8 cycles Convg = 0.4981D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001139 -0.000012454 0.000009184 2 1 0.000006141 0.000002105 -0.000005433 3 1 0.000001577 0.000003549 -0.000004354 4 6 -0.000019455 -0.000005065 -0.000002433 5 1 0.000008324 -0.000001205 -0.000002718 6 1 0.000004660 0.000001784 -0.000008705 7 6 0.000023939 0.000007006 -0.000011722 8 1 -0.000008792 -0.000005480 0.000001984 9 1 -0.000003550 -0.000003316 0.000005227 10 6 -0.000002056 0.000005422 0.000002469 11 6 0.000002352 0.000004110 0.000006473 12 1 -0.000004828 -0.000003166 -0.000002753 13 1 0.000003739 0.000000361 0.000001279 14 1 -0.000007252 -0.000005291 0.000001021 15 6 -0.000007724 0.000002660 0.000010659 16 1 0.000001786 0.000008980 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023939 RMS 0.000007017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011035 RMS 0.000004314 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 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01292 0.01762 Eigenvalues --- 0.02692 0.02960 0.03055 0.04090 0.04350 Eigenvalues --- 0.04583 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12632 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21424 Eigenvalues --- 0.21962 0.22274 0.27556 0.29051 0.30870 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.81868104D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81195 0.16498 0.02196 0.00025 0.00085 Iteration 1 RMS(Cart)= 0.00029735 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R4 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R5 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R6 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R7 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R8 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R9 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R10 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R11 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 A1 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A2 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A3 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A4 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A5 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A6 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A7 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A8 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A9 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A10 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A11 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A12 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A13 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A14 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A15 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A16 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A17 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A18 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A19 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 A22 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A23 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A24 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 D1 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D2 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D3 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D4 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D5 -3.06954 0.00000 -0.00020 -0.00011 -0.00032 -3.06986 D6 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D7 -0.93404 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D8 1.17027 0.00000 -0.00023 -0.00005 -0.00028 1.16999 D9 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D10 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D11 -0.95381 0.00000 -0.00023 -0.00012 -0.00035 -0.95416 D12 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D13 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D14 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D15 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D16 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D17 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D18 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D19 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D20 -2.04544 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D21 1.09037 0.00000 0.00008 -0.00033 -0.00024 1.09012 D22 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D23 -3.06832 0.00000 0.00011 -0.00030 -0.00019 -3.06852 D24 2.14379 -0.00001 0.00005 -0.00035 -0.00029 2.14349 D25 -1.00360 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D26 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D27 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D28 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 D29 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-8.759481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5092 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0773 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0745 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2624 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.9606 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.777 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.5361 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.6383 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.7305 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.317 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.7446 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.7724 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.185 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.4556 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.8651 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.8796 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.2859 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.0685 -DE/DX = 0.0 ! ! A16 A(7,10,11) 125.0298 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.2978 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6716 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.844 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.7802 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3756 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.5336 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.9128 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5469 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.6497 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.665 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.4262 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.4109 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -175.872 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 66.8172 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -53.5163 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 67.0516 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -50.2592 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -170.5927 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -54.6493 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -171.9601 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 67.7064 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -118.5679 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 62.3782 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -0.6098 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -179.6637 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 120.8444 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -58.2096 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -117.1948 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 62.4734 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) 4.5298 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) -175.802 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 122.83 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -57.5018 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) 179.8528 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) -0.3294 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 0.1981 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.9841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282863 -0.463212 3.006641 2 1 0 2.561928 -1.188957 2.264608 3 1 0 2.980466 -0.311121 3.808257 4 6 0 0.121282 0.031190 1.848069 5 1 0 -0.004612 0.967612 1.310300 6 1 0 0.463189 -0.711315 1.135604 7 6 0 -1.256359 -0.401790 2.420203 8 1 0 -1.128135 -1.295562 3.019337 9 1 0 -1.911843 -0.648345 1.589251 10 6 0 -1.892588 0.692388 3.242244 11 6 0 -2.165864 0.610251 4.527415 12 1 0 -2.122447 1.597352 2.704947 13 1 0 -2.618072 1.423007 5.063357 14 1 0 -1.950778 -0.275580 5.096195 15 6 0 1.150254 0.203914 2.937438 16 1 0 0.901555 0.918703 3.700984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073485 1.824452 0.000000 4 C 2.501830 2.760256 3.483453 0.000000 5 H 3.187063 3.485488 4.097028 1.087167 0.000000 6 H 2.621746 2.430535 3.693226 1.084353 1.751615 7 C 3.588004 3.901686 4.459327 1.553288 2.161947 8 H 3.511107 3.767963 4.297920 2.166376 3.050422 9 H 4.431572 4.556643 5.382601 2.159249 2.515286 10 C 4.338814 4.933351 5.007400 2.537042 2.715255 11 C 4.822473 5.541612 5.277388 3.570049 3.892114 12 H 4.872750 5.468161 5.558712 2.867302 2.612821 13 H 5.639775 6.441099 5.993838 4.447392 4.595976 14 H 4.724950 5.405244 5.096784 3.864954 4.434647 15 C 1.316301 2.094186 2.091235 1.508423 2.136476 16 H 2.073599 3.043394 2.417818 2.197681 2.557128 6 7 8 9 10 6 H 0.000000 7 C 2.168604 0.000000 8 H 2.534188 1.083620 0.000000 9 H 2.418789 1.086706 1.754490 0.000000 10 C 3.458035 1.509227 2.141500 2.128455 0.000000 11 C 4.490305 2.508340 2.642594 3.206462 1.316469 12 H 3.805035 2.197215 3.075134 2.516403 1.077257 13 H 5.429249 3.488611 3.713293 4.105931 2.092028 14 H 4.658689 2.767505 2.455696 3.526914 2.092243 15 C 2.134551 2.534994 2.728771 3.452592 3.096837 16 H 3.070880 2.835612 3.080139 3.851009 2.840581 11 12 13 14 15 11 C 0.000000 12 H 2.073076 0.000000 13 H 1.073451 2.416224 0.000000 14 H 1.074462 3.042271 1.825255 0.000000 15 C 3.699970 3.564588 4.495108 3.808746 0.000000 16 H 3.191738 3.255341 3.807644 3.392452 1.075072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537862 -0.683407 0.181314 2 1 0 -3.142843 0.061503 0.665364 3 1 0 -2.954723 -1.671073 0.125536 4 6 0 -0.702767 0.958082 -0.262640 5 1 0 -0.535785 1.325797 -1.272014 6 1 0 -1.362661 1.659562 0.235644 7 6 0 0.659636 0.916354 0.482222 8 1 0 0.515200 0.482624 1.464693 9 1 0 1.009946 1.936311 0.616014 10 6 0 1.697131 0.135601 -0.287060 11 6 0 2.275856 -0.969783 0.132812 12 1 0 1.955958 0.539903 -1.251441 13 1 0 3.007667 -1.485971 -0.459050 14 1 0 2.043105 -1.402651 1.088281 15 6 0 -1.352514 -0.402137 -0.317170 16 1 0 -0.772748 -1.174266 -0.789894 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195735 0.399799 0.396779 -0.080365 0.000665 0.001973 2 H 0.399799 0.472545 -0.021971 -0.001840 0.000083 0.002396 3 H 0.396779 -0.021971 0.467841 0.002671 -0.000066 0.000058 4 C -0.080365 -0.001840 0.002671 5.462640 0.383744 0.393966 5 H 0.000665 0.000083 -0.000066 0.383744 0.514251 -0.023279 6 H 0.001973 0.002396 0.000058 0.393966 -0.023279 0.491675 7 C 0.000539 0.000012 -0.000070 0.248858 -0.048720 -0.037512 8 H 0.000863 0.000046 -0.000011 -0.041349 0.003158 -0.000743 9 H -0.000026 -0.000001 0.000001 -0.044837 -0.000456 -0.002193 10 C 0.000198 -0.000001 0.000001 -0.091485 -0.001455 0.003526 11 C 0.000054 0.000000 0.000000 0.000615 0.000181 -0.000048 12 H 0.000000 0.000000 0.000000 0.000038 0.001979 -0.000037 13 H 0.000000 0.000000 0.000000 -0.000071 0.000000 0.000001 14 H 0.000004 0.000000 0.000000 0.000001 0.000006 0.000000 15 C 0.544567 -0.054822 -0.051774 0.265652 -0.048365 -0.050614 16 H -0.038969 0.002189 -0.001941 -0.039533 -0.000048 0.002173 7 8 9 10 11 12 1 C 0.000539 0.000863 -0.000026 0.000198 0.000054 0.000000 2 H 0.000012 0.000046 -0.000001 -0.000001 0.000000 0.000000 3 H -0.000070 -0.000011 0.000001 0.000001 0.000000 0.000000 4 C 0.248858 -0.041349 -0.044837 -0.091485 0.000615 0.000038 5 H -0.048720 0.003158 -0.000456 -0.001455 0.000181 0.001979 6 H -0.037512 -0.000743 -0.002193 0.003526 -0.000048 -0.000037 7 C 5.455974 0.388730 0.386857 0.270155 -0.078906 -0.040629 8 H 0.388730 0.489408 -0.021915 -0.048850 0.001849 0.002209 9 H 0.386857 -0.021915 0.503813 -0.048691 0.001061 -0.000655 10 C 0.270155 -0.048850 -0.048691 5.288902 0.541970 0.397758 11 C -0.078906 0.001849 0.001061 0.541970 5.195661 -0.041058 12 H -0.040629 0.002209 -0.000655 0.397758 -0.041058 0.460400 13 H 0.002579 0.000054 -0.000063 -0.051578 0.395995 -0.002096 14 H -0.001786 0.002247 0.000055 -0.054380 0.399409 0.002299 15 C -0.090468 -0.000314 0.004085 -0.000164 0.000109 0.000154 16 H -0.001727 0.000339 0.000020 0.004260 0.001675 0.000078 13 14 15 16 1 C 0.000000 0.000004 0.544567 -0.038969 2 H 0.000000 0.000000 -0.054822 0.002189 3 H 0.000000 0.000000 -0.051774 -0.001941 4 C -0.000071 0.000001 0.265652 -0.039533 5 H 0.000000 0.000006 -0.048365 -0.000048 6 H 0.000001 0.000000 -0.050614 0.002173 7 C 0.002579 -0.001786 -0.090468 -0.001727 8 H 0.000054 0.002247 -0.000314 0.000339 9 H -0.000063 0.000055 0.004085 0.000020 10 C -0.051578 -0.054380 -0.000164 0.004260 11 C 0.395995 0.399409 0.000109 0.001675 12 H -0.002096 0.002299 0.000154 0.000078 13 H 0.466342 -0.021369 0.000002 0.000035 14 H -0.021369 0.464953 0.000067 0.000050 15 C 0.000002 0.000067 5.290726 0.394985 16 H 0.000035 0.000050 0.394985 0.441876 Mulliken atomic charges: 1 1 C -0.421817 2 H 0.201566 3 H 0.208481 4 C -0.458705 5 H 0.218323 6 H 0.218662 7 C -0.453886 8 H 0.224278 9 H 0.222947 10 C -0.210166 11 C -0.418568 12 H 0.219561 13 H 0.210168 14 H 0.208445 15 C -0.203826 16 H 0.234537 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011770 4 C -0.021720 7 C -0.006662 10 C 0.009396 11 C 0.000045 15 C 0.030711 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4654 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8361 YYYY= -212.8843 ZZZZ= -90.0042 XXXY= -11.2196 XXXZ= -30.3016 YYYX= 2.8065 YYYZ= 1.4200 ZZZX= -2.5824 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648828950D+02 E-N=-9.735466090520D+02 KE= 2.312811560761D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|CWJ10|04-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,2.2828626876,-0.463 2116285,3.0066412386|H,2.5619279988,-1.1889573073,2.2646077182|H,2.980 4655669,-0.3111211146,3.8082571435|C,0.121282417,0.0311899294,1.848068 6264|H,-0.0046120789,0.9676122335,1.3102998143|H,0.463188685,-0.711315 4701,1.1356037183|C,-1.2563587493,-0.4017895562,2.4202025937|H,-1.1281 352503,-1.2955621683,3.0193373475|H,-1.9118434197,-0.6483446493,1.5892 513718|C,-1.8925883108,0.6923881139,3.2422441433|C,-2.1658639797,0.610 2509397,4.527415176|H,-2.1224467652,1.5973516399,2.7049467141|H,-2.618 0717671,1.4230065969,5.0633572146|H,-1.9507780466,-0.2755803238,5.0961 947934|C,1.1502537981,0.2039137933,2.9374375531|H,0.9015552538,0.91870 34216,3.7009844033||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926612 |RMSD=4.981e-009|RMSF=7.017e-006|Dipole=-0.0911599,0.0104869,-0.097604 7|Quadrupole=-1.4658009,0.3980826,1.0677183,-1.2961537,0.39086,0.57006 15|PG=C01 [X(C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:55:39 2013.