Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Conf1.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; --------------- Conformer1_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.40681 -4.44882 -1.60566 H -1.73396 -4.10295 -2.56391 H -0.54923 -3.99043 -1.15921 C -2.17313 -5.30785 -0.89054 H -1.9976 -6.36143 -0.95418 C -3.29658 -4.76764 0.0137 H -4.08383 -5.48975 0.07443 H -2.90759 -4.58087 0.99284 C -3.84681 -3.45695 -0.57869 H -3.05955 -2.73484 -0.63942 H -4.23579 -3.64372 -1.55783 C -4.97025 -2.91674 0.32555 H -5.76957 -2.34516 -0.09786 C -4.9465 -3.16529 1.65755 H -5.72708 -2.78995 2.28582 H -4.14718 -3.73687 2.08096 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(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.7005 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.3043 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.3043 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 94.824 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -85.176 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -94.824 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 85.176 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 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 -1.406815 -4.448822 -1.605661 2 1 0 -1.733955 -4.102947 -2.563915 3 1 0 -0.549228 -3.990427 -1.159210 4 6 0 -2.173132 -5.307848 -0.890539 5 1 0 -1.997605 -6.361432 -0.954184 6 6 0 -3.296576 -4.767641 0.013701 7 1 0 -4.083833 -5.489748 0.074433 8 1 0 -2.907591 -4.580872 0.992838 9 6 0 -3.846805 -3.456946 -0.578691 10 1 0 -3.059548 -2.734839 -0.639422 11 1 0 -4.235789 -3.643715 -1.557828 12 6 0 -4.970249 -2.916739 0.325549 13 1 0 -5.769572 -2.345159 -0.097863 14 6 0 -4.946502 -3.165286 1.657551 15 1 0 -5.727077 -2.789949 2.285821 16 1 0 -4.147178 -3.736866 2.080963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.841041 0.000000 4 C 1.355200 2.108281 2.108281 0.000000 5 H 2.105120 2.785946 2.785946 1.070000 0.000000 6 C 2.509019 3.086698 3.086698 1.540000 2.272510 7 H 3.327561 3.795526 4.032774 2.148263 2.483995 8 H 3.003658 3.775754 3.246816 2.148263 2.790944 9 C 2.827019 2.970280 3.390519 2.514809 3.463607 10 H 2.569607 2.707875 2.854538 2.732978 3.791962 11 H 2.941697 2.735376 3.724224 2.732978 3.572092 12 C 4.333003 4.497742 4.785681 3.875582 4.726546 13 H 5.072721 5.045536 5.575425 4.726546 5.575973 14 C 4.982509 5.387062 5.286872 4.333002 5.072721 15 H 6.046500 6.417860 6.333997 5.390696 6.096072 16 H 4.648405 5.247147 4.848532 3.898034 4.552047 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.790944 14 C 2.827019 2.941697 2.569607 2.509019 3.003658 15 H 3.870547 3.857383 3.581719 3.490808 3.959267 16 H 2.461624 2.665103 1.852819 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 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 2.452475 0.440343 0.395698 2 1 0 2.590938 1.376289 -0.104036 3 1 0 2.659524 0.381910 1.443847 4 6 0 1.844716 -0.590833 -0.239812 5 1 0 2.432306 -1.331122 -0.741419 6 6 0 0.308391 -0.697160 -0.240044 7 1 0 -0.015429 -1.182126 -1.137177 8 1 0 -0.009842 -1.266659 0.608070 9 6 0 -0.303856 0.714155 -0.169726 10 1 0 0.019965 1.199121 0.727407 11 1 0 0.014378 1.283654 -1.017840 12 6 0 -1.840181 0.607828 -0.169957 13 1 0 -2.430734 1.392948 -0.593908 14 6 0 -2.444187 -0.480127 0.366790 15 1 0 -3.511633 -0.554005 0.366627 16 1 0 -1.853634 -1.265247 0.790741 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6991711 1.7927124 1.6364845 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 218.6869423384 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.478575026 A.U. after 18 cycles Convg = 0.8124D-08 -V/T = 2.0008 ********************************************************************** 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 -- -11.29820 -11.18623 -11.18478 -11.17149 -11.16516 Alpha occ. eigenvalues -- -11.03137 -1.11930 -1.05000 -0.96059 -0.89054 Alpha occ. eigenvalues -- -0.78066 -0.73642 -0.67180 -0.65097 -0.60864 Alpha occ. eigenvalues -- -0.57585 -0.55798 -0.52574 -0.51360 -0.49847 Alpha occ. eigenvalues -- -0.47995 -0.36077 -0.20557 Alpha virt. eigenvalues -- 0.04017 0.17668 0.27374 0.27879 0.28668 Alpha virt. eigenvalues -- 0.32200 0.34846 0.36942 0.37300 0.37772 Alpha virt. eigenvalues -- 0.38752 0.41327 0.44847 0.47015 0.51065 Alpha virt. eigenvalues -- 0.56050 0.59434 0.87818 0.92777 0.93760 Alpha virt. eigenvalues -- 0.95302 0.97293 0.98632 1.03192 1.06158 Alpha virt. eigenvalues -- 1.07473 1.09396 1.09867 1.11454 1.13212 Alpha virt. eigenvalues -- 1.18308 1.19319 1.23840 1.30174 1.32668 Alpha virt. eigenvalues -- 1.34799 1.37565 1.39104 1.40760 1.43349 Alpha virt. eigenvalues -- 1.43911 1.46017 1.52281 1.57419 1.64348 Alpha virt. eigenvalues -- 1.74722 1.87187 2.03665 2.05005 2.16675 Alpha virt. eigenvalues -- 2.57387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.880280 0.392315 0.393001 0.420961 -0.068982 -0.179687 2 H 0.392315 0.437084 -0.004659 -0.052446 0.000914 0.001648 3 H 0.393001 -0.004659 0.435917 -0.053922 0.001293 0.002246 4 C 0.420961 -0.052446 -0.053922 5.196597 0.344981 0.151470 5 H -0.068982 0.000914 0.001293 0.344981 0.574564 -0.105282 6 C -0.179687 0.001648 0.002246 0.151470 -0.105282 5.925418 7 H 0.005778 -0.000152 -0.000014 -0.029932 0.005690 0.338654 8 H 0.003755 0.000096 -0.000309 -0.029168 0.002026 0.358004 9 C -0.019144 -0.000380 0.000164 -0.072220 0.002728 0.237873 10 H 0.018425 -0.000547 0.000047 0.000589 0.000269 -0.046967 11 H 0.002771 0.000692 -0.000034 -0.002228 0.000143 -0.046975 12 C 0.001323 0.000036 -0.000010 0.005063 0.000011 -0.076789 13 H 0.000000 0.000000 0.000000 -0.000024 0.000000 0.002123 14 C -0.000072 -0.000001 0.000002 0.000009 -0.000011 -0.017556 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000230 16 H -0.000014 0.000000 0.000000 0.000153 0.000000 -0.002792 7 8 9 10 11 12 1 C 0.005778 0.003755 -0.019144 0.018425 0.002771 0.001323 2 H -0.000152 0.000096 -0.000380 -0.000547 0.000692 0.000036 3 H -0.000014 -0.000309 0.000164 0.000047 -0.000034 -0.000010 4 C -0.029932 -0.029168 -0.072220 0.000589 -0.002228 0.005063 5 H 0.005690 0.002026 0.002728 0.000269 0.000143 0.000011 6 C 0.338654 0.358004 0.237873 -0.046967 -0.046975 -0.076789 7 H 0.496005 -0.015301 -0.045907 0.003167 -0.000640 0.002114 8 H -0.015301 0.446798 -0.036398 -0.000832 0.002925 -0.002866 9 C -0.045907 -0.036398 5.443567 0.373731 0.389334 0.258539 10 H 0.003167 -0.000832 0.373731 0.428488 -0.018768 -0.039152 11 H -0.000640 0.002925 0.389334 -0.018768 0.497489 -0.045282 12 C 0.002114 -0.002866 0.258539 -0.039152 -0.045282 5.303383 13 H -0.000021 0.000013 -0.030174 0.000482 -0.001720 0.402225 14 C 0.001070 -0.001307 -0.084412 -0.000641 0.002888 0.525339 15 H -0.000026 -0.000007 0.002341 -0.000048 -0.000042 -0.048057 16 H -0.000205 0.001690 -0.001782 0.000138 0.000033 -0.056163 13 14 15 16 1 C 0.000000 -0.000072 0.000000 -0.000014 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C -0.000024 0.000009 0.000000 0.000153 5 H 0.000000 -0.000011 0.000000 0.000000 6 C 0.002123 -0.017556 0.000230 -0.002792 7 H -0.000021 0.001070 -0.000026 -0.000205 8 H 0.000013 -0.001307 -0.000007 0.001690 9 C -0.030174 -0.084412 0.002341 -0.001782 10 H 0.000482 -0.000641 -0.000048 0.000138 11 H -0.001720 0.002888 -0.000042 0.000033 12 C 0.402225 0.525339 -0.048057 -0.056163 13 H 0.435911 -0.039349 -0.001395 0.001880 14 C -0.039349 5.249459 0.395293 0.401104 15 H -0.001395 0.395293 0.454188 -0.018670 16 H 0.001880 0.401104 -0.018670 0.474247 Mulliken atomic charges: 1 1 C -0.850709 2 H 0.225400 3 H 0.226279 4 C 0.120119 5 H 0.241656 6 C -0.541619 7 H 0.239720 8 H 0.270881 9 C -0.417860 10 H 0.281620 11 H 0.219415 12 C -0.229712 13 H 0.230050 14 C -0.431815 15 H 0.216193 16 H 0.200383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.399030 4 C 0.361775 6 C -0.031018 9 C 0.083175 12 C 0.000338 14 C -0.015240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 776.3837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9229 Y= -1.8103 Z= -1.1929 Tot= 2.8979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7899 YY= -36.7189 ZZ= -38.8343 XY= -4.2426 XZ= -2.1222 YZ= -1.9298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3422 YY= 4.7288 ZZ= 2.6134 XY= -4.2426 XZ= -2.1222 YZ= -1.9298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.8769 YYY= -0.4587 ZZZ= -0.7444 XYY= 1.2297 XXY= -7.2811 XXZ= -6.4085 XZZ= 5.1963 YZZ= -0.9364 YYZ= -0.9305 XYZ= 2.6917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.3485 YYYY= -161.0715 ZZZZ= -81.3858 XXXY= -23.9883 XXXZ= -12.9048 YYYX= -4.8547 YYYZ= -5.0806 ZZZX= 3.9279 ZZZY= -0.6579 XXYY= -155.2088 XXZZ= -154.3464 YYZZ= -39.0502 XXYZ= -6.7977 YYXZ= -1.7384 ZZXY= -0.9294 N-N= 2.186869423384D+02 E-N=-9.751782187849D+02 KE= 2.312953566751D+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 0.033161246 0.017564915 -0.027180938 2 1 0.000540726 -0.000422378 -0.005687579 3 1 0.002765798 0.004174313 0.003215106 4 6 -0.016519353 0.022192642 0.020733079 5 1 -0.013457698 -0.022441283 0.009837135 6 6 0.003026641 -0.014615342 -0.029708415 7 1 -0.007620693 -0.008716747 0.007614530 8 1 0.011215451 -0.003774304 0.006944887 9 6 -0.019410615 0.004986086 0.020997804 10 1 0.005559250 0.002523104 -0.005112436 11 1 -0.000911070 0.000148278 -0.009356733 12 6 0.016171320 -0.021328576 0.046834999 13 1 0.000158906 0.001665622 -0.003638801 14 6 -0.010132032 0.015898388 -0.049006684 15 1 0.001737890 -0.000323785 0.005435312 16 1 -0.006285769 0.002469067 0.008078734 ------------------------------------------------------------------- Cartesian Forces: Max 0.049006684 RMS 0.016136515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049781149 RMS 0.013209388 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 0.02772 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=-3.99280730D-02 EMin= 2.36824093D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.15301542 RMS(Int)= 0.00529699 Iteration 2 RMS(Cart)= 0.00727707 RMS(Int)= 0.00044536 Iteration 3 RMS(Cart)= 0.00003053 RMS(Int)= 0.00044508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00479 0.00000 0.00945 0.00945 2.03146 R2 2.02201 0.00535 0.00000 0.01055 0.01055 2.03256 R3 2.56096 0.04978 0.00000 0.06991 0.06991 2.63086 R4 2.02201 0.01930 0.00000 0.03809 0.03809 2.06010 R5 2.91018 -0.00319 0.00000 -0.00799 -0.00799 2.90219 R6 2.02201 0.01192 0.00000 0.02352 0.02352 2.04553 R7 2.02201 0.00977 0.00000 0.01928 0.01928 2.04129 R8 2.91018 0.00435 0.00000 0.01088 0.01088 2.92106 R9 2.02201 0.00608 0.00000 0.01200 0.01200 2.03401 R10 2.02201 0.00887 0.00000 0.01750 0.01750 2.03950 R11 2.91018 0.00275 0.00000 0.00688 0.00688 2.91706 R12 2.02201 0.00221 0.00000 0.00436 0.00436 2.02637 R13 2.56096 -0.03845 0.00000 -0.05400 -0.05400 2.50696 R14 2.02201 0.00181 0.00000 0.00357 0.00357 2.02558 R15 2.02201 -0.00282 0.00000 -0.00556 -0.00556 2.01645 A1 2.07171 -0.00032 0.00000 -0.00114 -0.00114 2.07057 A2 2.09971 0.00114 0.00000 0.00480 0.00479 2.10450 A3 2.09971 -0.00075 0.00000 -0.00288 -0.00288 2.09682 A4 2.09440 0.00186 0.00000 0.02486 0.02480 2.11919 A5 2.09440 0.03685 0.00000 0.11530 0.11525 2.20964 A6 2.09440 -0.03871 0.00000 -0.14017 -0.14021 1.95418 A7 1.91063 -0.00182 0.00000 0.00458 0.00347 1.91410 A8 1.91063 -0.01188 0.00000 -0.06155 -0.06185 1.84878 A9 1.91063 0.01429 0.00000 0.04936 0.04906 1.95970 A10 1.91063 -0.00009 0.00000 -0.01619 -0.01671 1.89392 A11 1.91063 -0.00267 0.00000 0.00682 0.00621 1.91684 A12 1.91063 0.00217 0.00000 0.01698 0.01784 1.92847 A13 1.91063 -0.00755 0.00000 -0.01665 -0.01839 1.89224 A14 1.91063 -0.00779 0.00000 -0.02826 -0.02811 1.88253 A15 1.91063 0.02788 0.00000 0.09605 0.09557 2.00620 A16 1.91063 0.00153 0.00000 -0.02384 -0.02469 1.88595 A17 1.91063 -0.00493 0.00000 0.00287 0.00188 1.91251 A18 1.91063 -0.00914 0.00000 -0.03017 -0.02968 1.88095 A19 2.09440 -0.02284 0.00000 -0.07450 -0.07461 2.01979 A20 2.09440 0.03920 0.00000 0.12265 0.12254 2.21694 A21 2.09440 -0.01636 0.00000 -0.04815 -0.04827 2.04613 A22 2.09440 0.00021 0.00000 0.00085 0.00082 2.09521 A23 2.09440 0.01015 0.00000 0.04131 0.04127 2.13567 A24 2.09440 -0.01036 0.00000 -0.04215 -0.04219 2.05221 D1 1.65499 -0.00204 0.00000 -0.02263 -0.02214 1.63285 D2 -1.48660 -0.00334 0.00000 -0.04288 -0.04337 -1.52997 D3 -1.65499 -0.00160 0.00000 -0.01733 -0.01684 -1.67183 D4 1.48660 -0.00290 0.00000 -0.03758 -0.03807 1.44853 D5 2.61799 0.00584 0.00000 0.05962 0.05910 2.67710 D6 -1.57080 -0.00266 0.00000 0.00490 0.00527 -1.56552 D7 0.52360 0.00148 0.00000 0.01823 0.01731 0.54091 D8 -0.52360 0.00455 0.00000 0.03937 0.03957 -0.48403 D9 1.57080 -0.00395 0.00000 -0.01534 -0.01426 1.55653 D10 -2.61799 0.00018 0.00000 -0.00201 -0.00223 -2.62022 D11 -1.04720 0.00704 0.00000 0.04730 0.04716 -1.00004 D12 1.04720 -0.00048 0.00000 -0.00940 -0.00907 1.03812 D13 3.14159 0.00063 0.00000 -0.00484 -0.00496 3.13663 D14 3.14159 0.00215 0.00000 0.00729 0.00692 -3.13467 D15 -1.04720 -0.00537 0.00000 -0.04941 -0.04931 -1.09651 D16 1.04720 -0.00426 0.00000 -0.04485 -0.04520 1.00200 D17 1.04720 0.00257 0.00000 0.01254 0.01256 1.05976 D18 3.14159 -0.00495 0.00000 -0.04416 -0.04367 3.09793 D19 -1.04720 -0.00384 0.00000 -0.03960 -0.03955 -1.08675 D20 -2.61799 0.00059 0.00000 0.00776 0.00844 -2.60956 D21 0.52360 0.00242 0.00000 0.03640 0.03692 0.56052 D22 1.57080 -0.00422 0.00000 -0.03243 -0.03280 1.53799 D23 -1.57080 -0.00238 0.00000 -0.00379 -0.00432 -1.57511 D24 -0.52360 0.00253 0.00000 0.01349 0.01342 -0.51018 D25 2.61799 0.00436 0.00000 0.04213 0.04190 2.65990 D26 -3.14159 -0.00218 0.00000 -0.02966 -0.02977 3.11183 D27 0.00000 -0.00093 0.00000 -0.01453 -0.01464 -0.01464 D28 0.00000 -0.00034 0.00000 -0.00102 -0.00090 -0.00090 D29 -3.14159 0.00090 0.00000 0.01411 0.01422 -3.12737 Item Value Threshold Converged? Maximum Force 0.049781 0.000450 NO RMS Force 0.013209 0.000300 NO Maximum Displacement 0.433357 0.001800 NO RMS Displacement 0.153609 0.001200 NO Predicted change in Energy=-2.158055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285190 -4.475748 -1.739125 2 1 0 -1.578175 -4.149047 -2.720480 3 1 0 -0.400989 -4.051666 -1.297286 4 6 0 -2.130170 -5.279313 -0.978538 5 1 0 -2.046942 -6.366177 -0.994092 6 6 0 -3.236312 -4.801426 -0.026348 7 1 0 -4.000446 -5.563648 0.056178 8 1 0 -2.765601 -4.681750 0.938511 9 6 0 -3.871664 -3.469840 -0.487406 10 1 0 -3.092693 -2.731492 -0.568517 11 1 0 -4.289069 -3.625134 -1.470491 12 6 0 -4.997668 -2.935889 0.423552 13 1 0 -5.762617 -2.366593 -0.066957 14 6 0 -5.098266 -3.081811 1.738286 15 1 0 -5.919151 -2.638659 2.266218 16 1 0 -4.376501 -3.621041 2.310036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075003 0.000000 3 H 1.075582 1.849522 0.000000 4 C 1.392192 2.148618 2.144477 0.000000 5 H 2.170037 2.848827 2.856229 1.090156 0.000000 6 C 2.616591 3.230072 3.196323 1.535772 2.190793 7 H 3.432092 3.946938 4.132075 2.156251 2.358664 8 H 3.066559 3.883550 3.314692 2.106165 2.662464 9 C 3.044421 3.272313 3.611096 2.558947 3.460507 10 H 2.771250 2.989009 3.085327 2.754263 3.806001 11 H 3.133529 3.030826 3.915240 2.763906 3.573151 12 C 4.564080 4.801002 5.033458 3.959803 4.741663 13 H 5.224179 5.265727 5.753281 4.744428 5.537372 14 C 5.345559 5.780193 5.676243 4.584730 5.250097 15 H 6.394628 6.781777 6.719023 5.644278 6.286335 16 H 5.165504 5.780615 5.385435 4.314000 4.886704 6 7 8 9 10 6 C 0.000000 7 H 1.082448 0.000000 8 H 1.080205 1.755305 0.000000 9 C 1.545758 2.167049 2.173785 0.000000 10 H 2.144575 3.038975 2.486288 1.076352 0.000000 11 H 2.139512 2.484323 3.039849 1.079259 1.744554 12 C 2.604805 2.834525 2.880162 1.543643 2.157523 13 H 3.508885 3.652612 3.918293 2.229268 2.741023 14 C 3.088345 3.192837 2.939519 2.570763 3.076749 15 H 4.138966 4.137785 3.985211 3.530653 4.004148 16 H 2.855176 2.999169 2.366682 2.846648 3.274985 11 12 13 14 15 11 H 0.000000 12 C 2.136486 0.000000 13 H 2.392734 1.072309 0.000000 14 C 3.353543 1.326627 2.052268 0.000000 15 H 4.194436 2.081561 2.354194 1.071890 0.000000 16 H 3.781541 2.100977 3.024080 1.067058 1.829416 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 2.633564 0.464061 0.377205 2 1 0 2.835205 1.374984 -0.156829 3 1 0 2.874153 0.416464 1.424453 4 6 0 1.902564 -0.559657 -0.219319 5 1 0 2.395030 -1.377270 -0.746032 6 6 0 0.374896 -0.717133 -0.214190 7 1 0 0.063328 -1.276380 -1.087037 8 1 0 0.139593 -1.296679 0.666493 9 6 0 -0.354616 0.645127 -0.176413 10 1 0 -0.023634 1.184088 0.694508 11 1 0 -0.056138 1.204787 -1.049620 12 6 0 -1.895830 0.558557 -0.176412 13 1 0 -2.407952 1.376530 -0.643849 14 6 0 -2.642206 -0.396769 0.362301 15 1 0 -3.711222 -0.330720 0.320004 16 1 0 -2.218598 -1.240916 0.858874 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2746663 1.5994240 1.4837177 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 213.8743144713 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) = -231.494371000 A.U. after 18 cycles Convg = 0.5402D-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 0.004215730 0.004691679 -0.003687189 2 1 -0.003666561 0.002320675 0.001270157 3 1 0.001599412 -0.003112979 0.000702552 4 6 -0.003174882 0.012314245 0.005019050 5 1 -0.002098047 -0.007485427 0.008232751 6 6 -0.009268321 -0.001766370 -0.020332507 7 1 0.000238089 -0.003064922 0.004472515 8 1 0.006007520 -0.001040539 0.006043575 9 6 -0.009440725 0.001689347 0.011924110 10 1 0.002660230 0.002454919 -0.003450289 11 1 0.000432317 0.001617832 -0.003600455 12 6 0.008826714 -0.008926382 0.010150188 13 1 0.000397068 0.001005178 -0.004953363 14 6 0.001120636 0.002746699 -0.018881380 15 1 0.000477136 -0.000655739 0.002841796 16 1 0.001673685 -0.002788216 0.004248488 ------------------------------------------------------------------- Cartesian Forces: Max 0.020332507 RMS 0.006408327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015987264 RMS 0.004205794 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= -1.58D-02 DEPred=-2.16D-02 R= 7.32D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0204D+00 Trust test= 7.32D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01239 0.01316 Eigenvalues --- 0.02679 0.02682 0.02748 0.02769 0.03792 Eigenvalues --- 0.03955 0.05245 0.05403 0.09137 0.09520 Eigenvalues --- 0.12717 0.12979 0.14885 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.21533 0.21999 Eigenvalues --- 0.22007 0.25542 0.28486 0.28519 0.34683 Eigenvalues --- 0.36214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38929 Eigenvalues --- 0.52681 0.55730 RFO step: Lambda=-7.61625295D-03 EMin= 2.36766866D-03 Quartic linear search produced a step of 0.09006. Iteration 1 RMS(Cart)= 0.06109988 RMS(Int)= 0.00211266 Iteration 2 RMS(Cart)= 0.00261146 RMS(Int)= 0.00045664 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00045663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 0.00055 0.00085 0.00286 0.00371 2.03517 R2 2.03256 0.00038 0.00095 0.00253 0.00348 2.03603 R3 2.63086 0.00449 0.00630 0.01844 0.02473 2.65560 R4 2.06010 0.00719 0.00343 0.02577 0.02920 2.08929 R5 2.90219 -0.01212 -0.00072 -0.04603 -0.04675 2.85544 R6 2.04553 0.00233 0.00212 0.00990 0.01201 2.05754 R7 2.04129 0.00790 0.00174 0.02522 0.02696 2.06825 R8 2.92106 -0.00447 0.00098 -0.01507 -0.01409 2.90697 R9 2.03401 0.00387 0.00108 0.01270 0.01379 2.04780 R10 2.03950 0.00288 0.00158 0.01063 0.01221 2.05171 R11 2.91706 -0.01599 0.00062 -0.05831 -0.05769 2.85938 R12 2.02637 0.00252 0.00039 0.00779 0.00818 2.03455 R13 2.50696 -0.01186 -0.00486 -0.03089 -0.03575 2.47121 R14 2.02558 0.00076 0.00032 0.00267 0.00299 2.02857 R15 2.01645 0.00482 -0.00050 0.01300 0.01250 2.02894 A1 2.07057 0.00252 -0.00010 0.01502 0.01475 2.08533 A2 2.10450 -0.00189 0.00043 -0.01271 -0.01243 2.09207 A3 2.09682 -0.00080 -0.00026 -0.00671 -0.00713 2.08969 A4 2.11919 0.00696 0.00223 0.04980 0.05185 2.17104 A5 2.20964 0.00141 0.01038 0.02280 0.03304 2.24268 A6 1.95418 -0.00838 -0.01263 -0.07311 -0.08585 1.86833 A7 1.91410 0.00102 0.00031 0.03080 0.02901 1.94311 A8 1.84878 -0.00340 -0.00557 -0.06587 -0.07143 1.77735 A9 1.95970 -0.00024 0.00442 0.00954 0.01243 1.97212 A10 1.89392 -0.00157 -0.00150 -0.02431 -0.02544 1.86848 A11 1.91684 0.00287 0.00056 0.05096 0.04996 1.96680 A12 1.92847 0.00105 0.00161 -0.00612 -0.00466 1.92381 A13 1.89224 0.00215 -0.00166 0.00099 -0.00076 1.89148 A14 1.88253 0.00373 -0.00253 0.02174 0.01930 1.90182 A15 2.00620 -0.00906 0.00861 -0.02716 -0.01854 1.98767 A16 1.88595 -0.00286 -0.00222 -0.02672 -0.02902 1.85693 A17 1.91251 0.00339 0.00017 0.01455 0.01460 1.92711 A18 1.88095 0.00283 -0.00267 0.01588 0.01331 1.89426 A19 2.01979 -0.00290 -0.00672 -0.03199 -0.03872 1.98107 A20 2.21694 -0.00312 0.01104 0.00234 0.01336 2.23030 A21 2.04613 0.00602 -0.00435 0.02960 0.02524 2.07137 A22 2.09521 0.00242 0.00007 0.01583 0.01585 2.11106 A23 2.13567 0.00096 0.00372 0.01218 0.01585 2.15152 A24 2.05221 -0.00337 -0.00380 -0.02775 -0.03160 2.02061 D1 1.63285 0.00393 -0.00199 0.12432 0.12294 1.75579 D2 -1.52997 0.00330 -0.00391 0.09106 0.08651 -1.44346 D3 -1.67183 0.00292 -0.00152 0.09414 0.09326 -1.57857 D4 1.44853 0.00229 -0.00343 0.06088 0.05684 1.50537 D5 2.67710 0.00250 0.00532 0.04662 0.05173 2.72882 D6 -1.56552 -0.00069 0.00047 -0.00244 -0.00265 -1.56817 D7 0.54091 -0.00174 0.00156 -0.04699 -0.04600 0.49491 D8 -0.48403 0.00207 0.00356 0.01718 0.02151 -0.46253 D9 1.55653 -0.00112 -0.00128 -0.03187 -0.03287 1.52367 D10 -2.62022 -0.00217 -0.00020 -0.07643 -0.07622 -2.69644 D11 -1.00004 0.00251 0.00425 0.07973 0.08445 -0.91559 D12 1.03812 0.00228 -0.00082 0.06038 0.06006 1.09818 D13 3.13663 0.00276 -0.00045 0.07896 0.07893 -3.06763 D14 -3.13467 -0.00068 0.00062 -0.00255 -0.00241 -3.13708 D15 -1.09651 -0.00091 -0.00444 -0.02190 -0.02680 -1.12331 D16 1.00200 -0.00043 -0.00407 -0.00333 -0.00793 0.99406 D17 1.05976 -0.00122 0.00113 -0.00099 0.00018 1.05995 D18 3.09793 -0.00145 -0.00393 -0.02034 -0.02421 3.07372 D19 -1.08675 -0.00097 -0.00356 -0.00177 -0.00534 -1.09209 D20 -2.60956 -0.00117 0.00076 -0.06734 -0.06651 -2.67607 D21 0.56052 -0.00128 0.00333 -0.06545 -0.06213 0.49839 D22 1.53799 -0.00014 -0.00295 -0.06049 -0.06341 1.47458 D23 -1.57511 -0.00025 -0.00039 -0.05861 -0.05903 -1.63414 D24 -0.51018 -0.00018 0.00121 -0.04552 -0.04432 -0.55450 D25 2.65990 -0.00029 0.00377 -0.04364 -0.03993 2.61996 D26 3.11183 -0.00006 -0.00268 -0.00595 -0.00868 3.10315 D27 -0.01464 -0.00080 -0.00132 -0.02638 -0.02774 -0.04239 D28 -0.00090 -0.00005 -0.00008 -0.00315 -0.00319 -0.00409 D29 -3.12737 -0.00078 0.00128 -0.02358 -0.02225 3.13357 Item Value Threshold Converged? Maximum Force 0.015987 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.274353 0.001800 NO RMS Displacement 0.061607 0.001200 NO Predicted change in Energy=-4.201994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274776 -4.462935 -1.729013 2 1 0 -1.586266 -4.124299 -2.702746 3 1 0 -0.380359 -4.055971 -1.287160 4 6 0 -2.143343 -5.245571 -0.949343 5 1 0 -2.073479 -6.344388 -0.848911 6 6 0 -3.273226 -4.789988 -0.055462 7 1 0 -4.008785 -5.580028 0.086972 8 1 0 -2.760636 -4.652249 0.901694 9 6 0 -3.906434 -3.465538 -0.515076 10 1 0 -3.116505 -2.734122 -0.638912 11 1 0 -4.348961 -3.607749 -1.496266 12 6 0 -4.971811 -2.938392 0.421198 13 1 0 -5.704934 -2.319580 -0.067424 14 6 0 -5.066273 -3.122695 1.712404 15 1 0 -5.854897 -2.665353 2.279199 16 1 0 -4.380773 -3.730377 2.272387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 H 1.077422 1.860851 0.000000 4 C 1.405281 2.154532 2.153458 0.000000 5 H 2.225392 2.933066 2.880203 1.105606 0.000000 6 C 2.627079 3.208908 3.228706 1.511031 2.117808 7 H 3.467060 3.971180 4.168509 2.160020 2.281564 8 H 3.027250 3.827514 3.288213 2.039465 2.529849 9 C 3.064974 3.256232 3.657585 2.542754 3.429132 10 H 2.751197 2.921239 3.107089 2.711234 3.763777 11 H 3.199395 3.058578 3.999304 2.801132 3.617469 12 C 4.540453 4.756818 5.024828 3.898934 4.649119 13 H 5.194338 5.212040 5.731833 4.692988 5.476976 14 C 5.292925 5.710273 5.641470 4.487207 5.088856 15 H 6.346226 6.720827 6.680068 5.554876 6.133473 16 H 5.118111 5.719825 5.364671 4.204932 4.679654 6 7 8 9 10 6 C 0.000000 7 H 1.088805 0.000000 8 H 1.094472 1.755683 0.000000 9 C 1.538300 2.200910 2.174483 0.000000 10 H 2.142792 3.069568 2.485823 1.083647 0.000000 11 H 2.151932 2.551910 3.060060 1.085720 1.737017 12 C 2.557499 2.831495 2.838569 1.513116 2.146560 13 H 3.466448 3.678488 3.879359 2.179040 2.682985 14 C 3.019973 3.130303 2.883184 2.534648 3.079167 15 H 4.077958 4.087703 3.926796 3.499254 4.002361 16 H 2.787170 2.887148 2.313761 2.839910 3.326643 11 12 13 14 15 11 H 0.000000 12 C 2.124300 0.000000 13 H 2.353642 1.076638 0.000000 14 C 3.323459 1.307709 2.054426 0.000000 15 H 4.172540 2.075225 2.376696 1.073474 0.000000 16 H 3.770782 2.098444 3.036192 1.073671 1.818616 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 2.634608 0.449933 0.381116 2 1 0 2.813379 1.367576 -0.153513 3 1 0 2.896745 0.384230 1.424095 4 6 0 1.859317 -0.563442 -0.207789 5 1 0 2.275273 -1.464332 -0.695377 6 6 0 0.354339 -0.691765 -0.250107 7 1 0 0.032888 -1.309704 -1.086957 8 1 0 0.151600 -1.258549 0.663961 9 6 0 -0.366107 0.666629 -0.204395 10 1 0 0.007698 1.223048 0.647050 11 1 0 -0.096499 1.238924 -1.086766 12 6 0 -1.874130 0.558577 -0.143470 13 1 0 -2.382897 1.413043 -0.556015 14 6 0 -2.588008 -0.409831 0.369040 15 1 0 -3.660084 -0.357179 0.384087 16 1 0 -2.158225 -1.297669 0.793069 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1565442 1.6391855 1.5153005 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 215.1935551828 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.492485779 A.U. after 21 cycles Convg = 0.6704D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867169 -0.000537101 0.003722577 2 1 0.013714152 -0.023427228 -0.010749511 3 1 -0.015932328 0.023284404 0.009963363 4 6 -0.005428947 -0.009664008 0.000921709 5 1 -0.012746133 -0.001466484 -0.026805470 6 6 0.020865269 0.009320432 0.016244400 7 1 0.004604102 0.001700923 -0.002796168 8 1 -0.005260926 0.003322319 0.007446846 9 6 0.000123862 -0.002815628 0.002259803 10 1 -0.000398834 -0.000725844 0.000030783 11 1 0.000901427 -0.001096407 0.000451990 12 6 -0.000416613 0.004370120 -0.013429556 13 1 0.000006100 0.000975387 0.001105604 14 6 -0.001218964 -0.003180245 0.011533589 15 1 0.000136388 -0.000262803 0.000392393 16 1 0.000184275 0.000202163 -0.000292351 ------------------------------------------------------------------- Cartesian Forces: Max 0.026805470 RMS 0.009179311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026738943 RMS 0.007009843 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.89D-03 DEPred=-4.20D-03 R=-4.49D-01 Trust test=-4.49D-01 RLast= 3.50D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00241 0.01276 0.01368 Eigenvalues --- 0.02441 0.02685 0.02735 0.02913 0.03829 Eigenvalues --- 0.05132 0.05304 0.07365 0.09402 0.10497 Eigenvalues --- 0.12699 0.12972 0.15577 0.15997 0.15999 Eigenvalues --- 0.16000 0.16123 0.19468 0.21904 0.21976 Eigenvalues --- 0.24288 0.26565 0.28510 0.28926 0.33782 Eigenvalues --- 0.35886 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37884 0.38245 Eigenvalues --- 0.54294 0.55728 RFO step: Lambda=-9.42806790D-03 EMin= 2.32653403D-03 Quartic linear search produced a step of -0.57896. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.09865059 RMS(Int)= 0.00741887 Iteration 2 RMS(Cart)= 0.00797181 RMS(Int)= 0.00011926 Iteration 3 RMS(Cart)= 0.00007337 RMS(Int)= 0.00009639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03517 -0.00161 -0.00215 0.00283 0.00068 2.03585 R2 2.03603 -0.00035 -0.00201 0.00343 0.00142 2.03745 R3 2.65560 -0.00284 -0.01432 0.02585 0.01153 2.66713 R4 2.08929 -0.00178 -0.01690 0.03845 0.02155 2.11084 R5 2.85544 0.00254 0.02707 -0.07005 -0.04298 2.81246 R6 2.05754 -0.00471 -0.00696 0.01085 0.00389 2.06143 R7 2.06825 0.00447 -0.01561 0.04381 0.02820 2.09645 R8 2.90697 -0.00251 0.00816 -0.02727 -0.01911 2.88786 R9 2.04780 -0.00078 -0.00798 0.01923 0.01125 2.05904 R10 2.05171 -0.00063 -0.00707 0.01592 0.00885 2.06056 R11 2.85938 0.00123 0.03340 -0.09154 -0.05814 2.80124 R12 2.03455 0.00005 -0.00474 0.01236 0.00762 2.04217 R13 2.47121 0.01201 0.02070 -0.04033 -0.01963 2.45158 R14 2.02857 0.00000 -0.00173 0.00416 0.00243 2.03100 R15 2.02894 -0.00015 -0.00724 0.02074 0.01351 2.04245 A1 2.08533 -0.00001 -0.00854 0.02310 0.01443 2.09976 A2 2.09207 0.00514 0.00720 -0.01026 -0.00318 2.08889 A3 2.08969 -0.00525 0.00413 -0.02199 -0.01799 2.07170 A4 2.17104 -0.00263 -0.03002 0.06971 0.03959 2.21064 A5 2.24268 -0.00779 -0.01913 0.02070 0.00148 2.24417 A6 1.86833 0.01038 0.04970 -0.09269 -0.04307 1.82527 A7 1.94311 -0.00431 -0.01680 0.02651 0.00977 1.95289 A8 1.77735 0.00743 0.04136 -0.07086 -0.02961 1.74774 A9 1.97212 0.00037 -0.00719 0.01260 0.00556 1.97768 A10 1.86848 -0.00037 0.01473 -0.04065 -0.02589 1.84259 A11 1.96680 0.00193 -0.02892 0.07069 0.04213 2.00893 A12 1.92381 -0.00473 0.00270 -0.01720 -0.01429 1.90952 A13 1.89148 -0.00091 0.00044 -0.00045 -0.00002 1.89146 A14 1.90182 -0.00080 -0.01117 0.03365 0.02264 1.92447 A15 1.98767 0.00100 0.01073 -0.04450 -0.03370 1.95397 A16 1.85693 0.00030 0.01680 -0.03990 -0.02318 1.83376 A17 1.92711 -0.00002 -0.00845 0.02305 0.01443 1.94154 A18 1.89426 0.00038 -0.00770 0.02820 0.02063 1.91489 A19 1.98107 0.00269 0.02242 -0.04371 -0.02130 1.95977 A20 2.23030 -0.00317 -0.00773 -0.00457 -0.01230 2.21800 A21 2.07137 0.00048 -0.01461 0.04831 0.03370 2.10507 A22 2.11106 0.00086 -0.00917 0.02660 0.01741 2.12847 A23 2.15152 -0.00073 -0.00917 0.01635 0.00716 2.15868 A24 2.02061 -0.00013 0.01830 -0.04304 -0.02476 1.99584 D1 1.75579 -0.02524 -0.07118 -0.05477 -0.12588 1.62991 D2 -1.44346 -0.02602 -0.05009 -0.11614 -0.16632 -1.60978 D3 -1.57857 -0.02596 -0.05399 -0.10639 -0.16029 -1.73886 D4 1.50537 -0.02674 -0.03291 -0.16776 -0.20073 1.30463 D5 2.72882 -0.00051 -0.02995 0.06581 0.03560 2.76443 D6 -1.56817 0.00120 0.00153 -0.00694 -0.00534 -1.57351 D7 0.49491 0.00019 0.02663 -0.06349 -0.03688 0.45803 D8 -0.46253 -0.00143 -0.01245 0.01666 0.00409 -0.45844 D9 1.52367 0.00028 0.01903 -0.05609 -0.03685 1.48681 D10 -2.69644 -0.00073 0.04413 -0.11264 -0.06840 -2.76483 D11 -0.91559 -0.00342 -0.04889 0.09628 0.04743 -0.86816 D12 1.09818 -0.00399 -0.03477 0.06669 0.03194 1.13013 D13 -3.06763 -0.00340 -0.04570 0.09747 0.05169 -3.01594 D14 -3.13708 0.00056 0.00139 -0.01115 -0.00979 3.13632 D15 -1.12331 0.00000 0.01552 -0.04074 -0.02527 -1.14858 D16 0.99406 0.00058 0.00459 -0.00997 -0.00552 0.98854 D17 1.05995 0.00301 -0.00011 0.00562 0.00563 1.06558 D18 3.07372 0.00245 0.01401 -0.02398 -0.00985 3.06387 D19 -1.09209 0.00304 0.00309 0.00680 0.00990 -1.08220 D20 -2.67607 -0.00074 0.03851 -0.10696 -0.06848 -2.74455 D21 0.49839 -0.00089 0.03597 -0.10892 -0.07291 0.42549 D22 1.47458 -0.00025 0.03671 -0.09186 -0.05512 1.41946 D23 -1.63414 -0.00039 0.03418 -0.09382 -0.05954 -1.69369 D24 -0.55450 -0.00082 0.02566 -0.07303 -0.04748 -0.60198 D25 2.61996 -0.00097 0.02312 -0.07500 -0.05191 2.56806 D26 3.10315 0.00015 0.00503 -0.00516 -0.00008 3.10306 D27 -0.04239 0.00028 0.01606 -0.03507 -0.01895 -0.06134 D28 -0.00409 -0.00003 0.00184 -0.00565 -0.00386 -0.00795 D29 3.13357 0.00010 0.01288 -0.03556 -0.02273 3.11084 Item Value Threshold Converged? Maximum Force 0.026739 0.000450 NO RMS Force 0.007010 0.000300 NO Maximum Displacement 0.333050 0.001800 NO RMS Displacement 0.098958 0.001200 NO Predicted change in Energy=-7.167811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295564 -4.455243 -1.705697 2 1 0 -1.523531 -4.281355 -2.744170 3 1 0 -0.528220 -3.879728 -1.213334 4 6 0 -2.175205 -5.227116 -0.916744 5 1 0 -2.109283 -6.325531 -0.724791 6 6 0 -3.311207 -4.766783 -0.072590 7 1 0 -4.029291 -5.566431 0.114233 8 1 0 -2.785935 -4.606964 0.891411 9 6 0 -3.919243 -3.446582 -0.544522 10 1 0 -3.111927 -2.729711 -0.691355 11 1 0 -4.371543 -3.569677 -1.529025 12 6 0 -4.929723 -2.929634 0.408924 13 1 0 -5.627855 -2.251860 -0.061271 14 6 0 -5.012036 -3.187551 1.677680 15 1 0 -5.762410 -2.737809 2.302002 16 1 0 -4.358481 -3.877261 2.192790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077327 0.000000 3 H 1.078172 1.869601 0.000000 4 C 1.411383 2.158385 2.148483 0.000000 5 H 2.263248 2.932516 2.953030 1.117008 0.000000 6 C 2.612836 3.250964 3.135791 1.488289 2.073568 7 H 3.467008 4.012570 4.106690 2.148414 2.228592 8 H 2.998198 3.862271 3.171136 2.006740 2.454269 9 C 3.041286 3.357787 3.483384 2.520023 3.405407 10 H 2.702874 3.024013 2.875856 2.676804 3.733140 11 H 3.205790 3.177143 3.868711 2.818846 3.655044 12 C 4.472831 4.834387 4.786192 3.824028 4.557665 13 H 5.131061 5.306814 5.475718 4.637324 5.423597 14 C 5.183286 5.737494 5.379748 4.351836 4.903546 15 H 6.242111 6.768640 6.407677 5.424483 5.947988 16 H 4.991365 5.707347 5.125680 4.032122 4.423256 6 7 8 9 10 6 C 0.000000 7 H 1.090864 0.000000 8 H 1.109393 1.752289 0.000000 9 C 1.528187 2.222572 2.166282 0.000000 10 H 2.138280 3.088285 2.476994 1.089598 0.000000 11 H 2.163002 2.608536 3.073863 1.090401 1.730279 12 C 2.495309 2.801842 2.764428 1.482351 2.134236 13 H 3.419331 3.684100 3.811906 2.140151 2.637279 14 C 2.906929 3.011515 2.754720 2.489875 3.071214 15 H 3.970367 3.973806 3.787204 3.464436 3.998163 16 H 2.649524 2.698529 2.167708 2.805582 3.345005 11 12 13 14 15 11 H 0.000000 12 C 2.115860 0.000000 13 H 2.338646 1.080670 0.000000 14 C 3.292296 1.297321 2.068502 0.000000 15 H 4.159721 2.076995 2.416466 1.074759 0.000000 16 H 3.734526 2.099165 3.055164 1.080820 1.811434 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 2.604333 0.429379 0.381724 2 1 0 2.947504 1.250546 -0.225362 3 1 0 2.680476 0.478030 1.456103 4 6 0 1.806680 -0.581474 -0.196142 5 1 0 2.164271 -1.546156 -0.631142 6 6 0 0.322436 -0.666800 -0.265000 7 1 0 -0.010245 -1.327024 -1.067129 8 1 0 0.114407 -1.214464 0.677093 9 6 0 -0.364444 0.697625 -0.221457 10 1 0 0.043335 1.260791 0.617461 11 1 0 -0.104914 1.279498 -1.106354 12 6 0 -1.838027 0.573249 -0.119239 13 1 0 -2.349473 1.456649 -0.474028 14 6 0 -2.507074 -0.430515 0.358124 15 1 0 -3.579706 -0.419010 0.424715 16 1 0 -2.049078 -1.347648 0.700581 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0003926 1.7137236 1.5728465 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 217.3721138658 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) = -231.516734702 A.U. after 17 cycles Convg = 0.3112D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018451487 -0.014272502 0.023608029 2 1 0.035127562 -0.037068594 -0.012166125 3 1 -0.029157264 0.039267962 0.002239900 4 6 0.005941443 -0.027536875 -0.016455582 5 1 -0.014688207 0.005128188 -0.054113555 6 6 0.048168729 0.020882144 0.052191143 7 1 0.004049126 0.005496215 -0.009146745 8 1 -0.018115448 0.006205965 0.006208624 9 6 0.007619807 -0.009887088 -0.009053297 10 1 -0.003340899 -0.001534495 0.003239842 11 1 0.000924637 -0.003414467 0.003261979 12 6 -0.010166877 0.019510631 -0.023646637 13 1 -0.000811625 0.000761434 0.007413276 14 6 -0.004360151 -0.009036458 0.032461447 15 1 -0.000506420 0.000590598 -0.001895366 16 1 -0.002232927 0.004907342 -0.004146933 ------------------------------------------------------------------- Cartesian Forces: Max 0.054113555 RMS 0.019944860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046905399 RMS 0.014277215 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -2.24D-02 DEPred=-7.17D-03 R= 3.12D+00 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 4.2426D-01 1.6781D+00 Trust test= 3.12D+00 RLast= 5.59D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00238 0.00365 0.01311 Eigenvalues --- 0.01489 0.02685 0.02700 0.02922 0.03928 Eigenvalues --- 0.04698 0.05377 0.05881 0.09155 0.10279 Eigenvalues --- 0.12773 0.12904 0.15748 0.15994 0.15999 Eigenvalues --- 0.16069 0.16172 0.19226 0.21889 0.21970 Eigenvalues --- 0.23976 0.27739 0.28553 0.29164 0.35875 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37321 0.37843 0.51466 Eigenvalues --- 0.56080 1.03337 RFO step: Lambda=-3.55577816D-02 EMin= 9.20845712D-04 Quartic linear search produced a step of -0.07416. Iteration 1 RMS(Cart)= 0.18426612 RMS(Int)= 0.03274428 Iteration 2 RMS(Cart)= 0.04159126 RMS(Int)= 0.00289651 Iteration 3 RMS(Cart)= 0.00263526 RMS(Int)= 0.00134841 Iteration 4 RMS(Cart)= 0.00001386 RMS(Int)= 0.00134837 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03585 -0.00169 -0.00033 0.00240 0.00208 2.03793 R2 2.03745 0.00123 -0.00036 0.00453 0.00417 2.04162 R3 2.66713 -0.02203 -0.00269 0.03809 0.03540 2.70253 R4 2.11084 -0.01521 -0.00376 0.06261 0.05885 2.16969 R5 2.81246 0.02673 0.00665 -0.11877 -0.11212 2.70034 R6 2.06143 -0.00826 -0.00118 0.01213 0.01095 2.07238 R7 2.09645 -0.00229 -0.00409 0.07943 0.07534 2.17179 R8 2.88786 0.00440 0.00246 -0.05174 -0.04928 2.83857 R9 2.05904 -0.00392 -0.00186 0.03169 0.02983 2.08887 R10 2.06056 -0.00294 -0.00156 0.02558 0.02402 2.08458 R11 2.80124 0.02471 0.00859 -0.15845 -0.14986 2.65138 R12 2.04217 -0.00222 -0.00117 0.02126 0.02009 2.06226 R13 2.45158 0.02699 0.00411 -0.05760 -0.05350 2.39808 R14 2.03100 -0.00050 -0.00040 0.00693 0.00653 2.03753 R15 2.04245 -0.00646 -0.00193 0.03675 0.03482 2.07728 A1 2.09976 -0.00820 -0.00216 0.03958 0.03630 2.13606 A2 2.08889 0.01371 0.00116 -0.00851 -0.00841 2.08047 A3 2.07170 -0.00460 0.00186 -0.04829 -0.04750 2.02421 A4 2.21064 -0.01295 -0.00678 0.10840 0.10056 2.31120 A5 2.24417 -0.01303 -0.00256 0.01366 0.01070 2.25487 A6 1.82527 0.02581 0.00956 -0.12738 -0.11812 1.70715 A7 1.95289 -0.00748 -0.00288 0.02025 0.01153 1.96442 A8 1.74774 0.01743 0.00749 -0.08370 -0.07676 1.67098 A9 1.97768 0.00260 -0.00133 0.01484 0.00919 1.98687 A10 1.84259 0.00088 0.00381 -0.06400 -0.05891 1.78368 A11 2.00893 -0.00203 -0.00683 0.10773 0.09843 2.10736 A12 1.90952 -0.00911 0.00141 -0.03294 -0.03078 1.87874 A13 1.89146 -0.00486 0.00006 0.00152 0.00196 1.89342 A14 1.92447 -0.00784 -0.00311 0.05636 0.05423 1.97870 A15 1.95397 0.01905 0.00387 -0.08417 -0.07961 1.87436 A16 1.83376 0.00419 0.00387 -0.06277 -0.05925 1.77451 A17 1.94154 -0.00663 -0.00215 0.04148 0.03851 1.98005 A18 1.91489 -0.00509 -0.00252 0.05002 0.04825 1.96314 A19 1.95977 0.00481 0.00445 -0.06267 -0.05822 1.90155 A20 2.21800 0.00461 -0.00008 -0.02355 -0.02363 2.19437 A21 2.10507 -0.00941 -0.00437 0.08626 0.08189 2.18696 A22 2.12847 -0.00160 -0.00247 0.04636 0.04373 2.17220 A23 2.15868 -0.00080 -0.00171 0.02257 0.02071 2.17939 A24 1.99584 0.00241 0.00418 -0.06966 -0.06564 1.93020 D1 1.62991 -0.04560 0.00022 -0.20536 -0.20338 1.42653 D2 -1.60978 -0.04691 0.00592 -0.29515 -0.29130 -1.90108 D3 -1.73886 -0.04224 0.00497 -0.28453 -0.27749 -2.01635 D4 1.30463 -0.04355 0.01067 -0.37433 -0.36541 0.93922 D5 2.76443 -0.00375 -0.00648 0.09946 0.09030 2.85473 D6 -1.57351 0.00338 0.00059 -0.00799 -0.00902 -1.58253 D7 0.45803 0.00379 0.00615 -0.08792 -0.08271 0.37532 D8 -0.45844 -0.00617 -0.00190 0.03441 0.03333 -0.42511 D9 1.48681 0.00097 0.00517 -0.07304 -0.06600 1.42082 D10 -2.76483 0.00137 0.01072 -0.15296 -0.13969 -2.90452 D11 -0.86816 -0.00894 -0.00978 0.12600 0.11786 -0.75030 D12 1.13013 -0.01083 -0.00682 0.08208 0.07675 1.20688 D13 -3.01594 -0.00972 -0.00969 0.12797 0.11918 -2.89676 D14 3.13632 0.00143 0.00090 -0.02267 -0.02332 3.11299 D15 -1.14858 -0.00046 0.00386 -0.06659 -0.06443 -1.21301 D16 0.98854 0.00066 0.00100 -0.02070 -0.02200 0.96654 D17 1.06558 0.00824 -0.00043 0.01268 0.01306 1.07864 D18 3.06387 0.00635 0.00253 -0.03124 -0.02805 3.03582 D19 -1.08220 0.00747 -0.00034 0.01465 0.01438 -1.06782 D20 -2.74455 0.00038 0.01001 -0.13742 -0.12753 -2.87208 D21 0.42549 0.00031 0.01001 -0.14045 -0.13052 0.29497 D22 1.41946 -0.00202 0.00879 -0.10975 -0.10047 1.31899 D23 -1.69369 -0.00209 0.00879 -0.11278 -0.10346 -1.79714 D24 -0.60198 -0.00018 0.00681 -0.08759 -0.08120 -0.68319 D25 2.56806 -0.00025 0.00681 -0.09062 -0.08419 2.48386 D26 3.10306 0.00038 0.00065 -0.00678 -0.00612 3.09695 D27 -0.06134 0.00136 0.00346 -0.04901 -0.04553 -0.10686 D28 -0.00795 0.00007 0.00052 -0.00769 -0.00719 -0.01514 D29 3.11084 0.00105 0.00334 -0.04992 -0.04660 3.06424 Item Value Threshold Converged? Maximum Force 0.046905 0.000450 NO RMS Force 0.014277 0.000300 NO Maximum Displacement 0.659246 0.001800 NO RMS Displacement 0.206069 0.001200 NO Predicted change in Energy=-1.895057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339748 -4.426175 -1.643594 2 1 0 -1.360845 -4.549370 -2.714751 3 1 0 -0.877077 -3.573463 -1.168158 4 6 0 -2.254699 -5.173044 -0.837195 5 1 0 -2.236193 -6.250254 -0.440304 6 6 0 -3.395798 -4.716938 -0.107961 7 1 0 -4.066137 -5.535882 0.179507 8 1 0 -2.831181 -4.510147 0.871448 9 6 0 -3.947895 -3.409485 -0.599986 10 1 0 -3.102914 -2.726090 -0.802105 11 1 0 -4.420304 -3.480417 -1.594298 12 6 0 -4.830429 -2.931384 0.380369 13 1 0 -5.447813 -2.142652 -0.052846 14 6 0 -4.885215 -3.327461 1.584740 15 1 0 -5.545678 -2.917958 2.332164 16 1 0 -4.309528 -4.168516 1.996514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078425 0.000000 3 H 1.080380 1.891659 0.000000 4 C 1.430115 2.170982 2.136829 0.000000 5 H 2.361945 2.971927 3.089041 1.148149 0.000000 6 C 2.582644 3.311263 2.962348 1.428958 1.950947 7 H 3.462418 4.082712 3.979622 2.108706 2.059901 8 H 2.925211 3.876113 2.975885 1.921256 2.258911 9 C 2.987508 3.530495 3.127240 2.456281 3.320450 10 H 2.589815 3.165023 2.409644 2.590035 3.647169 11 H 3.222842 3.429047 3.569973 2.850971 3.711339 12 C 4.302985 4.922973 4.294088 3.625174 4.291674 13 H 4.961971 5.438873 4.917598 4.471516 5.228482 14 C 4.919313 5.692088 4.868689 4.023873 4.434055 15 H 5.980904 6.756159 5.871778 5.095173 5.453758 16 H 4.704930 5.570978 4.706480 3.641607 3.817124 6 7 8 9 10 6 C 0.000000 7 H 1.096659 0.000000 8 H 1.149260 1.748150 0.000000 9 C 1.502109 2.267852 2.150261 0.000000 10 H 2.128637 3.128305 2.461195 1.105384 0.000000 11 H 2.188103 2.738020 3.108948 1.103113 1.712337 12 C 2.341973 2.721745 2.594349 1.403048 2.103497 13 H 3.292530 3.671107 3.647756 2.038133 2.529890 14 C 2.648442 2.742752 2.475194 2.378723 3.038960 15 H 3.716521 3.698175 3.469474 3.375206 3.978386 16 H 2.358916 2.287016 1.888914 2.729233 3.371762 11 12 13 14 15 11 H 0.000000 12 C 2.090204 0.000000 13 H 2.285052 1.091301 0.000000 14 C 3.216492 1.269011 2.098090 0.000000 15 H 4.123097 2.078765 2.509771 1.078215 0.000000 16 H 3.657824 2.100894 3.098338 1.099247 1.790146 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 2.530063 0.388484 0.383861 2 1 0 3.160849 0.963146 -0.275587 3 1 0 2.293086 0.713328 1.386626 4 6 0 1.673311 -0.614495 -0.168623 5 1 0 1.860049 -1.700197 -0.492083 6 6 0 0.250179 -0.615456 -0.297526 7 1 0 -0.107435 -1.371985 -1.006354 8 1 0 0.043270 -1.115578 0.716310 9 6 0 -0.363489 0.755140 -0.262763 10 1 0 0.125546 1.337858 0.539209 11 1 0 -0.129745 1.361970 -1.153819 12 6 0 -1.743878 0.591887 -0.071923 13 1 0 -2.248397 1.528744 -0.314197 14 6 0 -2.314929 -0.462448 0.343610 15 1 0 -3.374688 -0.553059 0.520381 16 1 0 -1.810077 -1.422896 0.519706 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7356596 1.9149743 1.7265025 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 223.3096381445 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) = -231.514762809 A.U. after 15 cycles Convg = 0.5500D-08 -V/T = 2.0001 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 -0.048593748 -0.034576619 0.042024698 2 1 0.038078052 -0.022940760 0.006648405 3 1 -0.026160980 0.021119172 -0.016585501 4 6 0.045584664 -0.044201022 -0.039903482 5 1 0.013727005 0.008422309 -0.064924989 6 6 0.052564732 0.031157760 0.067359004 7 1 -0.001583245 0.014003885 -0.016159672 8 1 -0.025562613 0.002936266 -0.009737580 9 6 0.036330168 -0.025178663 -0.050038471 10 1 -0.010413680 -0.006225077 0.009564902 11 1 0.000958476 -0.008778468 0.011285577 12 6 -0.044680698 0.072201929 -0.039723370 13 1 -0.003790789 -0.000876009 0.022907158 14 6 -0.015576286 -0.030820460 0.093466276 15 1 -0.001813530 0.004414841 -0.007062760 16 1 -0.009067529 0.019340916 -0.009120196 ------------------------------------------------------------------- Cartesian Forces: Max 0.093466276 RMS 0.033261853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.111279072 RMS 0.028922862 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 1.97D-03 DEPred=-1.90D-02 R=-1.04D-01 Trust test=-1.04D-01 RLast= 7.91D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00237 0.00239 0.00693 0.01401 Eigenvalues --- 0.01615 0.02683 0.02694 0.03008 0.03097 Eigenvalues --- 0.04137 0.05182 0.05534 0.08554 0.09344 Eigenvalues --- 0.12327 0.13333 0.14546 0.15763 0.15996 Eigenvalues --- 0.16040 0.16109 0.16425 0.21714 0.21890 Eigenvalues --- 0.22953 0.25291 0.28447 0.28687 0.35559 Eigenvalues --- 0.37024 0.37115 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37455 0.51730 Eigenvalues --- 0.56363 0.68563 RFO step: Lambda=-1.07294389D-01 EMin= 1.64587438D-03 Quartic linear search produced a step of -0.52003. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.12826537 RMS(Int)= 0.00657165 Iteration 2 RMS(Cart)= 0.00779769 RMS(Int)= 0.00052981 Iteration 3 RMS(Cart)= 0.00004211 RMS(Int)= 0.00052760 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03793 -0.00473 -0.00108 -0.00676 -0.00784 2.03009 R2 2.04162 -0.00183 -0.00217 -0.00123 -0.00340 2.03822 R3 2.70253 -0.06057 -0.01841 -0.03704 -0.05545 2.64708 R4 2.16969 -0.03012 -0.03060 -0.02675 -0.05736 2.11233 R5 2.70034 0.07823 0.05831 0.04720 0.10551 2.80585 R6 2.07238 -0.01373 -0.00569 -0.02240 -0.02809 2.04429 R7 2.17179 -0.02033 -0.03918 0.00349 -0.03569 2.13610 R8 2.83857 0.02838 0.02563 0.00026 0.02589 2.86447 R9 2.08887 -0.01356 -0.01551 -0.00766 -0.02317 2.06570 R10 2.08458 -0.01002 -0.01249 -0.00738 -0.01987 2.06471 R11 2.65138 0.11128 0.07793 0.04116 0.11909 2.77047 R12 2.06226 -0.00758 -0.01045 -0.00285 -0.01329 2.04896 R13 2.39808 0.07669 0.02782 0.04967 0.07749 2.47557 R14 2.03753 -0.00211 -0.00340 -0.00111 -0.00451 2.03302 R15 2.07728 -0.02296 -0.01811 -0.00636 -0.02447 2.05281 A1 2.13606 -0.01135 -0.01888 -0.01750 -0.03665 2.09941 A2 2.08047 0.01477 0.00438 0.04449 0.04860 2.12908 A3 2.02421 -0.00070 0.02470 -0.01935 0.00508 2.02929 A4 2.31120 -0.03353 -0.05229 -0.04877 -0.10075 2.21045 A5 2.25487 -0.01922 -0.00557 -0.05990 -0.06521 2.18966 A6 1.70715 0.05225 0.06142 0.10764 0.16929 1.87644 A7 1.96442 -0.00808 -0.00600 -0.03512 -0.04217 1.92225 A8 1.67098 0.01480 0.03992 0.09186 0.13227 1.80326 A9 1.98687 0.01800 -0.00478 0.00112 -0.00524 1.98162 A10 1.78368 0.00543 0.03064 0.00983 0.04079 1.82447 A11 2.10736 -0.01670 -0.05119 -0.01212 -0.06564 2.04173 A12 1.87874 -0.00751 0.01600 -0.02709 -0.01263 1.86611 A13 1.89342 -0.02236 -0.00102 -0.00362 -0.00461 1.88881 A14 1.97870 -0.03165 -0.02820 -0.01854 -0.04666 1.93203 A15 1.87436 0.08163 0.04140 0.02899 0.07054 1.94490 A16 1.77451 0.01680 0.03081 0.01096 0.04162 1.81613 A17 1.98005 -0.02495 -0.02003 -0.01245 -0.03255 1.94750 A18 1.96314 -0.02716 -0.02509 -0.00808 -0.03295 1.93019 A19 1.90155 0.00234 0.03028 0.03232 0.06260 1.96415 A20 2.19437 0.04024 0.01229 -0.01525 -0.00296 2.19141 A21 2.18696 -0.04256 -0.04259 -0.01706 -0.05964 2.12731 A22 2.17220 -0.01020 -0.02274 -0.00399 -0.02674 2.14546 A23 2.17939 0.00366 -0.01077 -0.00945 -0.02022 2.15916 A24 1.93020 0.00664 0.03413 0.01383 0.04796 1.97816 D1 1.42653 -0.03989 0.10577 -0.19395 -0.08851 1.33802 D2 -1.90108 -0.03957 0.15149 -0.19348 -0.04172 -1.94281 D3 -2.01635 -0.03266 0.14431 -0.17113 -0.02709 -2.04344 D4 0.93922 -0.03234 0.19003 -0.17066 0.01970 0.95892 D5 2.85473 -0.00693 -0.04696 -0.03251 -0.07810 2.77663 D6 -1.58253 0.00409 0.00469 0.01281 0.01664 -1.56589 D7 0.37532 0.00847 0.04301 0.03011 0.07337 0.44869 D8 -0.42511 -0.01196 -0.01733 -0.04042 -0.05688 -0.48199 D9 1.42082 -0.00094 0.03432 0.00490 0.03786 1.45868 D10 -2.90452 0.00344 0.07264 0.02220 0.09459 -2.80993 D11 -0.75030 -0.00751 -0.06129 -0.06059 -0.12160 -0.87191 D12 1.20688 -0.01756 -0.03991 -0.05942 -0.09896 1.10791 D13 -2.89676 -0.01328 -0.06198 -0.06086 -0.12267 -3.01943 D14 3.11299 0.00409 0.01213 0.01658 0.02887 -3.14132 D15 -1.21301 -0.00597 0.03351 0.01776 0.05151 -1.16151 D16 0.96654 -0.00169 0.01144 0.01631 0.02780 0.99433 D17 1.07864 0.01393 -0.00679 0.03370 0.02651 1.10514 D18 3.03582 0.00388 0.01459 0.03488 0.04915 3.08496 D19 -1.06782 0.00815 -0.00748 0.03344 0.02544 -1.04238 D20 -2.87208 0.00298 0.06632 0.00381 0.07006 -2.80202 D21 0.29497 0.00325 0.06787 0.00335 0.07114 0.36611 D22 1.31899 -0.00937 0.05225 -0.00379 0.04855 1.36755 D23 -1.79714 -0.00910 0.05380 -0.00425 0.04963 -1.74751 D24 -0.68319 0.00375 0.04223 -0.00418 0.03805 -0.64514 D25 2.48386 0.00402 0.04378 -0.00464 0.03913 2.52299 D26 3.09695 0.00053 0.00318 0.00295 0.00612 3.10306 D27 -0.10686 0.00286 0.02367 0.01233 0.03599 -0.07087 D28 -0.01514 -0.00007 0.00374 0.00173 0.00548 -0.00966 D29 3.06424 0.00226 0.02423 0.01111 0.03535 3.09959 Item Value Threshold Converged? Maximum Force 0.111279 0.000450 NO RMS Force 0.028923 0.000300 NO Maximum Displacement 0.502249 0.001800 NO RMS Displacement 0.127522 0.001200 NO Predicted change in Energy=-5.864782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357994 -4.453432 -1.691988 2 1 0 -1.379263 -4.482326 -2.765667 3 1 0 -0.850715 -3.651430 -1.179348 4 6 0 -2.205022 -5.250466 -0.911318 5 1 0 -2.090948 -6.343324 -0.706083 6 6 0 -3.324913 -4.752935 -0.072922 7 1 0 -4.026596 -5.552443 0.123806 8 1 0 -2.834163 -4.554059 0.925757 9 6 0 -3.900555 -3.435000 -0.551843 10 1 0 -3.073832 -2.736428 -0.704960 11 1 0 -4.342573 -3.544823 -1.544984 12 6 0 -4.886031 -2.905014 0.395423 13 1 0 -5.543682 -2.170817 -0.056332 14 6 0 -4.977674 -3.230262 1.661106 15 1 0 -5.697252 -2.788492 2.327782 16 1 0 -4.360243 -3.987984 2.135113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074278 0.000000 3 H 1.078582 1.867126 0.000000 4 C 1.400772 2.170374 2.112558 0.000000 5 H 2.254089 2.865605 3.001407 1.117798 0.000000 6 C 2.565121 3.333115 2.925602 1.484790 2.110190 7 H 3.409746 4.062336 3.924064 2.116791 2.249654 8 H 3.006956 3.968436 3.029895 2.062921 2.533128 9 C 2.966774 3.514942 3.121237 2.509974 3.428821 10 H 2.620387 3.188454 2.450413 2.667921 3.738417 11 H 3.123282 3.339190 3.512567 2.807112 3.688520 12 C 4.382000 4.977733 4.395544 3.794275 4.565937 13 H 5.040405 5.479595 5.047506 4.621893 5.454664 14 C 5.083450 5.840595 5.027658 4.287912 4.860857 15 H 6.144894 6.888927 6.044297 5.361786 5.903100 16 H 4.886393 5.757452 4.838977 3.939490 4.332403 6 7 8 9 10 6 C 0.000000 7 H 1.081792 0.000000 8 H 1.130375 1.749798 0.000000 9 C 1.515810 2.226197 2.138407 0.000000 10 H 2.128101 3.086188 2.453663 1.093123 0.000000 11 H 2.159197 2.629685 3.065684 1.092598 1.723034 12 C 2.463990 2.796656 2.685287 1.466070 2.126811 13 H 3.404488 3.710714 3.739763 2.131562 2.615490 14 C 2.838486 2.942850 2.624465 2.469666 3.076809 15 H 3.905177 3.909991 3.644198 3.455189 4.010307 16 H 2.555871 2.569866 2.027783 2.781517 3.359651 11 12 13 14 15 11 H 0.000000 12 C 2.114209 0.000000 13 H 2.355131 1.084265 0.000000 14 C 3.283492 1.310015 2.095801 0.000000 15 H 4.171991 2.098969 2.467611 1.075829 0.000000 16 H 3.706726 2.115608 3.083026 1.086299 1.806514 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 2.544230 0.436316 0.373073 2 1 0 3.145458 1.088047 -0.233430 3 1 0 2.317049 0.699421 1.394104 4 6 0 1.791751 -0.607588 -0.180282 5 1 0 2.179852 -1.592633 -0.538797 6 6 0 0.309211 -0.662756 -0.240584 7 1 0 -0.006738 -1.353697 -1.010682 8 1 0 0.027871 -1.170824 0.729190 9 6 0 -0.348326 0.702972 -0.230053 10 1 0 0.073214 1.278904 0.597911 11 1 0 -0.068775 1.273013 -1.119253 12 6 0 -1.806565 0.594709 -0.124331 13 1 0 -2.314718 1.496656 -0.446673 14 6 0 -2.462316 -0.443600 0.331787 15 1 0 -3.534075 -0.464486 0.422921 16 1 0 -1.987047 -1.374722 0.627043 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9497262 1.7791140 1.6170604 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 219.0088342904 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) = -231.572064909 A.U. after 14 cycles Convg = 0.3780D-08 -V/T = 2.0016 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 -0.035380586 -0.025917181 0.035245154 2 1 0.037856311 -0.026638431 0.000718659 3 1 -0.027511425 0.026523841 -0.012632915 4 6 0.028425762 -0.014214773 -0.025235621 5 1 -0.013216821 0.011582866 -0.048138086 6 6 0.055891383 0.017906512 0.061801434 7 1 -0.004934019 0.004241577 -0.008276354 8 1 -0.017381507 -0.001807685 -0.010915288 9 6 0.009475729 -0.010628457 -0.021756087 10 1 -0.005754598 -0.001622978 0.004882677 11 1 -0.000178089 -0.003550536 0.004652856 12 6 -0.015982888 0.021382445 -0.001189999 13 1 -0.000078767 -0.000977583 0.010999815 14 6 -0.005718037 -0.007310053 0.020609648 15 1 -0.000961340 0.001900370 -0.004330555 16 1 -0.004551109 0.009130067 -0.006435336 ------------------------------------------------------------------- Cartesian Forces: Max 0.061801434 RMS 0.021058887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042953337 RMS 0.014759827 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -5.53D-02 DEPred=-5.86D-02 R= 9.43D-01 SS= 1.41D+00 RLast= 6.76D-01 DXNew= 3.5676D-01 2.0269D+00 Trust test= 9.43D-01 RLast= 6.76D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00237 0.00239 0.01265 0.01336 Eigenvalues --- 0.01706 0.02197 0.02689 0.02714 0.02955 Eigenvalues --- 0.03943 0.05219 0.05446 0.09104 0.09564 Eigenvalues --- 0.12691 0.13654 0.14591 0.15997 0.16031 Eigenvalues --- 0.16110 0.16158 0.16650 0.21791 0.21936 Eigenvalues --- 0.23841 0.26111 0.28396 0.28830 0.35465 Eigenvalues --- 0.37102 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37306 0.38395 0.53698 Eigenvalues --- 0.58133 0.68219 RFO step: Lambda=-5.52737378D-02 EMin= 1.57700130D-03 Quartic linear search produced a step of 1.52980. Iteration 1 RMS(Cart)= 0.08771696 RMS(Int)= 0.10370562 Iteration 2 RMS(Cart)= 0.05807801 RMS(Int)= 0.05556414 Iteration 3 RMS(Cart)= 0.05946418 RMS(Int)= 0.00940143 Iteration 4 RMS(Cart)= 0.01047026 RMS(Int)= 0.00086887 Iteration 5 RMS(Cart)= 0.00021745 RMS(Int)= 0.00084342 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00084342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00075 -0.00881 -0.00069 -0.00951 2.02059 R2 2.03822 0.00078 0.00118 0.00033 0.00152 2.03974 R3 2.64708 -0.04295 -0.03067 -0.13425 -0.16493 2.48215 R4 2.11233 -0.02151 0.00228 -0.09051 -0.08823 2.02410 R5 2.80585 0.03045 -0.01011 0.07251 0.06239 2.86824 R6 2.04429 -0.00144 -0.02623 0.00841 -0.01782 2.02647 R7 2.13610 -0.01751 0.06066 -0.09298 -0.03233 2.10377 R8 2.86447 0.01391 -0.03578 0.05425 0.01847 2.88293 R9 2.06570 -0.00607 0.01019 -0.02372 -0.01353 2.05218 R10 2.06471 -0.00380 0.00635 -0.01630 -0.00995 2.05476 R11 2.77047 0.03977 -0.04707 0.09719 0.05012 2.82059 R12 2.04896 -0.00520 0.01039 -0.02360 -0.01321 2.03576 R13 2.47557 0.00937 0.03670 -0.02264 0.01406 2.48963 R14 2.03302 -0.00126 0.00309 -0.00660 -0.00351 2.02952 R15 2.05281 -0.01176 0.01584 -0.03630 -0.02046 2.03235 A1 2.09941 -0.00982 -0.00053 -0.06181 -0.06294 2.03646 A2 2.12908 0.00899 0.06148 0.02019 0.08108 2.21016 A3 2.02929 0.00216 -0.06489 0.05771 -0.00777 2.02152 A4 2.21045 -0.01553 -0.00028 -0.07053 -0.07105 2.13940 A5 2.18966 -0.00195 -0.08339 0.01981 -0.06401 2.12564 A6 1.87644 0.01733 0.07829 0.05513 0.13282 2.00926 A7 1.92225 -0.00365 -0.04687 -0.00076 -0.04882 1.87342 A8 1.80326 0.00902 0.08493 0.03715 0.12223 1.92549 A9 1.98162 0.00696 0.00604 0.00519 0.00871 1.99033 A10 1.82447 0.00207 -0.02772 0.03004 0.00377 1.82824 A11 2.04173 -0.00995 0.05017 -0.10208 -0.05370 1.98803 A12 1.86611 -0.00224 -0.06640 0.05473 -0.01459 1.85152 A13 1.88881 -0.00728 -0.00404 0.00522 0.00158 1.89039 A14 1.93203 -0.01128 0.01158 -0.02424 -0.01259 1.91945 A15 1.94490 0.03064 -0.01388 0.05761 0.04388 1.98878 A16 1.81613 0.00638 -0.02697 0.04186 0.01463 1.83076 A17 1.94750 -0.01074 0.00911 -0.04587 -0.03693 1.91056 A18 1.93019 -0.00992 0.02341 -0.03645 -0.01316 1.91703 A19 1.96415 0.00133 0.00670 0.03813 0.04481 2.00896 A20 2.19141 0.01691 -0.04068 0.03221 -0.00850 2.18291 A21 2.12731 -0.01823 0.03403 -0.07008 -0.03608 2.09124 A22 2.14546 -0.00495 0.02600 -0.03844 -0.01246 2.13301 A23 2.15916 0.00047 0.00074 -0.01809 -0.01736 2.14180 A24 1.97816 0.00451 -0.02704 0.05688 0.02982 2.00798 D1 1.33802 -0.03999 -0.44654 -0.19863 -0.64631 0.69171 D2 -1.94281 -0.04020 -0.50946 -0.14851 -0.65694 -2.59974 D3 -2.04344 -0.03527 -0.46595 -0.13230 -0.59930 -2.64274 D4 0.95892 -0.03548 -0.52888 -0.08218 -0.60993 0.34899 D5 2.77663 -0.00441 0.01866 -0.06467 -0.04423 2.73239 D6 -1.56589 0.00087 0.01165 -0.01281 -0.00252 -1.56841 D7 0.44869 0.00684 -0.01429 0.07671 0.06428 0.51297 D8 -0.48199 -0.00659 -0.03603 -0.03084 -0.06662 -0.54861 D9 1.45868 -0.00131 -0.04304 0.02102 -0.02490 1.43378 D10 -2.80993 0.00466 -0.06899 0.11054 0.04190 -2.76803 D11 -0.87191 -0.00691 -0.00573 -0.09734 -0.10221 -0.97412 D12 1.10791 -0.00925 -0.03398 -0.05730 -0.09056 1.01736 D13 -3.01943 -0.00833 -0.00535 -0.08069 -0.08538 -3.10481 D14 -3.14132 0.00131 0.00848 0.00017 0.00846 -3.13286 D15 -1.16151 -0.00104 -0.01977 0.04021 0.02012 -1.14138 D16 0.99433 -0.00011 0.00886 0.01683 0.02530 1.01963 D17 1.10514 0.00623 0.06052 -0.01667 0.04352 1.14866 D18 3.08496 0.00389 0.03227 0.02337 0.05518 3.14014 D19 -1.04238 0.00482 0.06091 -0.00002 0.06035 -0.98203 D20 -2.80202 0.00082 -0.08792 0.04762 -0.04039 -2.84241 D21 0.36611 0.00074 -0.09084 0.03785 -0.05330 0.31281 D22 1.36755 -0.00377 -0.07942 0.03265 -0.04631 1.32123 D23 -1.74751 -0.00385 -0.08234 0.02288 -0.05922 -1.80673 D24 -0.64514 0.00094 -0.06602 0.03112 -0.03495 -0.68009 D25 2.52299 0.00086 -0.06894 0.02135 -0.04786 2.47513 D26 3.10306 0.00050 0.00000 0.01557 0.01541 3.11847 D27 -0.07087 0.00170 -0.01459 0.03062 0.01587 -0.05500 D28 -0.00966 0.00007 -0.00262 0.00322 0.00076 -0.00890 D29 3.09959 0.00126 -0.01721 0.01828 0.00123 3.10082 Item Value Threshold Converged? Maximum Force 0.042953 0.000450 NO RMS Force 0.014760 0.000300 NO Maximum Displacement 0.972927 0.001800 NO RMS Displacement 0.184327 0.001200 NO Predicted change in Energy=-9.822525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429257 -4.511952 -1.700536 2 1 0 -1.009585 -4.734591 -2.658450 3 1 0 -1.365567 -3.486398 -1.369996 4 6 0 -2.188511 -5.300863 -0.974983 5 1 0 -2.012126 -6.354040 -0.891449 6 6 0 -3.257740 -4.751104 -0.048561 7 1 0 -3.983034 -5.527174 0.098491 8 1 0 -2.833497 -4.564139 0.963579 9 6 0 -3.855844 -3.424898 -0.507742 10 1 0 -3.046776 -2.711981 -0.636113 11 1 0 -4.289949 -3.536371 -1.498408 12 6 0 -4.871359 -2.861330 0.429784 13 1 0 -5.508066 -2.100296 0.010313 14 6 0 -5.016812 -3.215558 1.690360 15 1 0 -5.751173 -2.763983 2.330840 16 1 0 -4.432160 -3.994558 2.146414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069248 0.000000 3 H 1.079386 1.828885 0.000000 4 C 1.313497 2.131805 2.031146 0.000000 5 H 2.094671 2.598075 2.978324 1.071108 0.000000 6 C 2.475796 3.444705 2.631728 1.517808 2.198049 7 H 3.284654 4.131623 3.629374 2.103301 2.355454 8 H 3.011996 4.058916 2.960053 2.171817 2.705462 9 C 2.914236 3.800267 2.636047 2.552951 3.482298 10 H 2.643721 3.511544 1.991173 2.748410 3.794772 11 H 3.029220 3.679975 2.927627 2.793465 3.673709 12 C 4.371600 5.287683 3.990050 3.888748 4.703179 13 H 5.037834 5.856460 4.581138 4.715281 5.579346 14 C 5.103858 6.105528 4.771868 4.410423 5.054102 15 H 6.163306 7.159536 5.783736 5.482406 6.103452 16 H 4.907561 5.945451 4.693332 4.059989 4.544484 6 7 8 9 10 6 C 0.000000 7 H 1.072362 0.000000 8 H 1.113267 1.731257 0.000000 9 C 1.525582 2.191634 2.123170 0.000000 10 H 2.132545 3.056392 2.456622 1.085965 0.000000 11 H 2.154784 2.570522 3.039563 1.087333 1.722978 12 C 2.530578 2.829417 2.708759 1.492593 2.118383 13 H 3.477674 3.751932 3.759329 2.180089 2.617245 14 C 2.911371 2.991039 2.667160 2.494659 3.089840 15 H 3.978367 3.967987 3.690907 3.476582 4.014882 16 H 2.601834 2.597040 2.068634 2.775103 3.362551 11 12 13 14 15 11 H 0.000000 12 C 2.124062 0.000000 13 H 2.412956 1.077276 0.000000 14 C 3.286258 1.317455 2.075500 0.000000 15 H 4.170719 2.097037 2.425784 1.073974 0.000000 16 H 3.676260 2.103312 3.051021 1.075473 1.813317 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 2.507221 0.447105 0.330146 2 1 0 3.443173 0.842076 -0.003444 3 1 0 1.949779 1.048680 1.031887 4 6 0 1.869708 -0.586550 -0.170263 5 1 0 2.374258 -1.475065 -0.491577 6 6 0 0.354607 -0.675793 -0.154541 7 1 0 0.065710 -1.345204 -0.940918 8 1 0 0.006065 -1.169570 0.780374 9 6 0 -0.348158 0.677335 -0.205180 10 1 0 0.015584 1.281820 0.620417 11 1 0 -0.049434 1.217796 -1.100143 12 6 0 -1.836733 0.589761 -0.139531 13 1 0 -2.361178 1.475128 -0.458289 14 6 0 -2.515567 -0.457687 0.282043 15 1 0 -3.588476 -0.463295 0.329548 16 1 0 -2.041943 -1.377385 0.576113 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6196730 1.7440373 1.5796804 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 219.2738095558 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) = -231.659681939 A.U. after 14 cycles Convg = 0.3505D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007148689 0.019035427 -0.005102867 2 1 0.022096760 -0.011851835 0.009932764 3 1 -0.006730913 0.003203288 -0.018455734 4 6 0.004347816 -0.000774020 0.015444009 5 1 -0.013531728 -0.007750237 -0.019779193 6 6 0.029331880 0.001770775 0.034836870 7 1 -0.012137212 -0.000452222 -0.002795910 8 1 -0.001945712 -0.006672432 -0.014130919 9 6 0.000628600 -0.003484158 -0.015460077 10 1 -0.003354170 0.002106983 0.002987441 11 1 -0.000960006 -0.002082067 0.001271530 12 6 -0.005443165 0.003246949 0.008226297 13 1 0.001032065 0.000815598 0.002357721 14 6 -0.004739297 -0.001788505 0.003163474 15 1 -0.000404147 0.001203983 -0.001789528 16 1 -0.001042082 0.003472473 -0.000705878 ------------------------------------------------------------------- Cartesian Forces: Max 0.034836870 RMS 0.010595000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023635206 RMS 0.008090644 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.76D-02 DEPred=-9.82D-02 R= 8.92D-01 SS= 1.41D+00 RLast= 1.32D+00 DXNew= 6.0000D-01 3.9730D+00 Trust test= 8.92D-01 RLast= 1.32D+00 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00239 0.01204 0.01278 Eigenvalues --- 0.01693 0.02686 0.02711 0.02752 0.03471 Eigenvalues --- 0.03742 0.05201 0.05284 0.09345 0.09555 Eigenvalues --- 0.12903 0.13714 0.14461 0.15998 0.16099 Eigenvalues --- 0.16108 0.16331 0.17048 0.21784 0.21934 Eigenvalues --- 0.24144 0.27055 0.28325 0.29071 0.35318 Eigenvalues --- 0.37074 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.37259 0.37406 0.38762 0.50233 Eigenvalues --- 0.58160 0.67705 RFO step: Lambda=-2.10602988D-02 EMin= 1.53991188D-03 Quartic linear search produced a step of 0.42807. Iteration 1 RMS(Cart)= 0.11768944 RMS(Int)= 0.05108707 Iteration 2 RMS(Cart)= 0.04123206 RMS(Int)= 0.01350017 Iteration 3 RMS(Cart)= 0.01252862 RMS(Int)= 0.00132921 Iteration 4 RMS(Cart)= 0.00048890 RMS(Int)= 0.00124982 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00124982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02059 0.00224 -0.00407 0.00575 0.00168 2.02226 R2 2.03974 -0.00301 0.00065 -0.01282 -0.01217 2.02757 R3 2.48215 0.01852 -0.07060 0.06311 -0.00749 2.47466 R4 2.02410 0.00385 -0.03777 0.03631 -0.00146 2.02264 R5 2.86824 0.00961 0.02671 0.00016 0.02687 2.89512 R6 2.02647 0.00815 -0.00763 0.02243 0.01480 2.04127 R7 2.10377 -0.01471 -0.01384 -0.01979 -0.03363 2.07014 R8 2.88293 0.00862 0.00790 0.01148 0.01939 2.90232 R9 2.05218 -0.00147 -0.00579 0.00327 -0.00252 2.04965 R10 2.05476 -0.00056 -0.00426 0.00180 -0.00246 2.05230 R11 2.82059 0.01690 0.02146 0.01455 0.03600 2.85659 R12 2.03576 -0.00095 -0.00565 0.00509 -0.00057 2.03519 R13 2.48963 0.00055 0.00602 0.00865 0.01467 2.50430 R14 2.02952 -0.00028 -0.00150 0.00083 -0.00067 2.02885 R15 2.03235 -0.00338 -0.00876 0.00622 -0.00254 2.02981 A1 2.03646 -0.00588 -0.02694 -0.00923 -0.04094 1.99552 A2 2.21016 -0.00871 0.03471 -0.07559 -0.04566 2.16450 A3 2.02152 0.01582 -0.00333 0.10967 0.10157 2.12309 A4 2.13940 -0.01130 -0.03041 -0.02399 -0.05621 2.08318 A5 2.12564 0.02123 -0.02740 0.08952 0.06035 2.18599 A6 2.00926 -0.00951 0.05686 -0.05095 0.00418 2.01343 A7 1.87342 0.00130 -0.02090 0.01204 -0.01027 1.86315 A8 1.92549 -0.00547 0.05232 -0.04684 0.00342 1.92890 A9 1.99033 0.00820 0.00373 0.02536 0.02666 2.01700 A10 1.82824 0.00243 0.00161 0.02174 0.02496 1.85320 A11 1.98803 -0.01204 -0.02299 -0.06984 -0.09327 1.89476 A12 1.85152 0.00499 -0.00624 0.05580 0.04784 1.89936 A13 1.89039 -0.00021 0.00067 0.02251 0.02338 1.91377 A14 1.91945 -0.00417 -0.00539 -0.00021 -0.00559 1.91386 A15 1.98878 0.01042 0.01878 -0.01138 0.00751 1.99629 A16 1.83076 0.00253 0.00626 0.01362 0.01952 1.85028 A17 1.91056 -0.00539 -0.01581 -0.01818 -0.03408 1.87648 A18 1.91703 -0.00379 -0.00563 -0.00406 -0.00978 1.90725 A19 2.00896 -0.00495 0.01918 -0.02332 -0.00420 2.00477 A20 2.18291 0.01326 -0.00364 0.02164 0.01795 2.20086 A21 2.09124 -0.00832 -0.01544 0.00182 -0.01368 2.07756 A22 2.13301 -0.00320 -0.00533 -0.00670 -0.01207 2.12094 A23 2.14180 0.00202 -0.00743 0.00964 0.00218 2.14398 A24 2.00798 0.00121 0.01276 -0.00255 0.01018 2.01816 D1 0.69171 -0.02364 -0.27666 -0.24832 -0.52410 0.16761 D2 -2.59974 -0.02079 -0.28121 -0.13021 -0.41235 -3.01210 D3 -2.64274 -0.01619 -0.25654 -0.08934 -0.34496 -2.98770 D4 0.34899 -0.01334 -0.26109 0.02876 -0.23320 0.11578 D5 2.73239 -0.00412 -0.01894 -0.08771 -0.10708 2.62531 D6 -1.56841 -0.00330 -0.00108 -0.07910 -0.08152 -1.64992 D7 0.51297 0.00471 0.02752 -0.02391 0.00346 0.51643 D8 -0.54861 -0.00186 -0.02852 0.02324 -0.00443 -0.55304 D9 1.43378 -0.00104 -0.01066 0.03185 0.02113 1.45491 D10 -2.76803 0.00697 0.01793 0.08704 0.10610 -2.66193 D11 -0.97412 -0.00229 -0.04375 -0.04382 -0.08749 -1.06161 D12 1.01736 -0.00160 -0.03876 -0.01547 -0.05415 0.96321 D13 -3.10481 -0.00219 -0.03655 -0.02935 -0.06588 3.11249 D14 -3.13286 -0.00086 0.00362 -0.02334 -0.02044 3.12988 D15 -1.14138 -0.00017 0.00861 0.00500 0.01290 -1.12848 D16 1.01963 -0.00076 0.01083 -0.00888 0.00117 1.02080 D17 1.14866 -0.00063 0.01863 -0.04791 -0.02859 1.12007 D18 3.14014 0.00006 0.02362 -0.01957 0.00475 -3.13829 D19 -0.98203 -0.00052 0.02583 -0.03345 -0.00698 -0.98901 D20 -2.84241 0.00049 -0.01729 -0.02134 -0.03866 -2.88107 D21 0.31281 0.00053 -0.02281 -0.03323 -0.05623 0.25658 D22 1.32123 -0.00240 -0.01982 -0.02921 -0.04872 1.27252 D23 -1.80673 -0.00237 -0.02535 -0.04110 -0.06628 -1.87301 D24 -0.68009 -0.00031 -0.01496 -0.03312 -0.04814 -0.72823 D25 2.47513 -0.00027 -0.02049 -0.04501 -0.06570 2.40943 D26 3.11847 -0.00006 0.00660 0.00821 0.01470 3.13317 D27 -0.05500 0.00121 0.00680 0.02342 0.03012 -0.02488 D28 -0.00890 -0.00005 0.00033 -0.00404 -0.00361 -0.01251 D29 3.10082 0.00121 0.00053 0.01118 0.01181 3.11263 Item Value Threshold Converged? Maximum Force 0.023635 0.000450 NO RMS Force 0.008091 0.000300 NO Maximum Displacement 0.719669 0.001800 NO RMS Displacement 0.146022 0.001200 NO Predicted change in Energy=-2.657387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400768 -4.567226 -1.789434 2 1 0 -0.762219 -4.992704 -2.535367 3 1 0 -1.382270 -3.495136 -1.750828 4 6 0 -2.161747 -5.270515 -0.988698 5 1 0 -2.049341 -6.334494 -0.958197 6 6 0 -3.202443 -4.692689 -0.024239 7 1 0 -3.977766 -5.437564 0.079948 8 1 0 -2.769798 -4.560773 0.973493 9 6 0 -3.850142 -3.370794 -0.462292 10 1 0 -3.087411 -2.605987 -0.560955 11 1 0 -4.286826 -3.487561 -1.449783 12 6 0 -4.900827 -2.845395 0.489067 13 1 0 -5.532418 -2.072644 0.084310 14 6 0 -5.099051 -3.251248 1.734938 15 1 0 -5.865495 -2.819757 2.350600 16 1 0 -4.522935 -4.034747 2.190979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070136 0.000000 3 H 1.072945 1.800743 0.000000 4 C 1.309536 2.104292 2.083363 0.000000 5 H 2.057873 2.438144 3.022450 1.070335 0.000000 6 C 2.525409 3.514323 2.779978 1.532029 2.213018 7 H 3.300454 4.168635 3.723086 2.113725 2.366654 8 H 3.083513 4.065592 3.237707 2.173397 2.719664 9 C 3.031862 4.057523 2.786786 2.595519 3.503188 10 H 2.863631 3.873143 2.261391 2.852986 3.890650 11 H 3.100060 3.983315 2.920125 2.812026 3.654179 12 C 4.517376 5.557537 4.221320 3.945575 4.732797 13 H 5.177295 6.176103 4.755517 4.768558 5.601965 14 C 5.275443 6.330583 5.101423 4.485910 5.104911 15 H 6.334613 7.391738 6.113686 5.556516 6.153418 16 H 5.086762 6.115473 5.068807 4.148816 4.617880 6 7 8 9 10 6 C 0.000000 7 H 1.080194 0.000000 8 H 1.095470 1.739648 0.000000 9 C 1.535841 2.140526 2.155150 0.000000 10 H 2.157689 3.036663 2.505314 1.084630 0.000000 11 H 2.158795 2.497620 3.053756 1.086032 1.733719 12 C 2.561344 2.781863 2.778215 1.511644 2.109109 13 H 3.507877 3.706703 3.822761 2.194088 2.584353 14 C 2.961347 2.962474 2.778503 2.530195 3.119965 15 H 4.029836 3.946175 3.809317 3.503948 4.029963 16 H 2.661536 2.592597 2.198287 2.816617 3.416903 11 12 13 14 15 11 H 0.000000 12 C 2.132725 0.000000 13 H 2.430418 1.076977 0.000000 14 C 3.295148 1.325218 2.074003 0.000000 15 H 4.169061 2.096794 2.409396 1.073620 0.000000 16 H 3.689215 2.110417 3.050730 1.074129 1.817730 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 2.613729 0.424714 0.259454 2 1 0 3.668054 0.507965 0.096179 3 1 0 2.182962 1.248279 0.795543 4 6 0 1.884210 -0.578208 -0.161062 5 1 0 2.365984 -1.444573 -0.564698 6 6 0 0.355797 -0.652252 -0.086344 7 1 0 0.032726 -1.262872 -0.916758 8 1 0 0.040809 -1.179330 0.820864 9 6 0 -0.377263 0.695541 -0.156248 10 1 0 -0.074245 1.319247 0.677775 11 1 0 -0.077021 1.228582 -1.053570 12 6 0 -1.884685 0.588547 -0.120177 13 1 0 -2.409248 1.480770 -0.417922 14 6 0 -2.583336 -0.480874 0.232566 15 1 0 -3.656910 -0.473045 0.238686 16 1 0 -2.123824 -1.409833 0.514763 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0927936 1.6552229 1.4992631 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 216.7760611990 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) = -231.684612043 A.U. after 12 cycles Convg = 0.4793D-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 0.003484149 0.011440486 -0.006061517 2 1 0.005104404 -0.005655019 0.004067631 3 1 -0.004573776 0.001418455 -0.003991878 4 6 -0.004593990 0.005763106 0.010631220 5 1 -0.005031665 -0.004697412 -0.003565064 6 6 0.006999582 -0.005771110 0.006153376 7 1 -0.003935966 -0.001123301 0.001378976 8 1 0.001070021 -0.002212003 -0.007166248 9 6 0.002942122 0.002197770 -0.004088765 10 1 0.001563639 0.001121270 -0.000435546 11 1 -0.000273182 -0.001667994 0.000835221 12 6 -0.003671286 -0.006072852 0.011652488 13 1 0.001465491 0.000790618 0.000972304 14 6 -0.000162835 0.002054579 -0.008936837 15 1 0.000010392 0.000723208 -0.000814651 16 1 -0.000397100 0.001690201 -0.000630711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011652488 RMS 0.004639234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011046701 RMS 0.003263674 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.49D-02 DEPred=-2.66D-02 R= 9.38D-01 SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.0091D+00 2.5531D+00 Trust test= 9.38D-01 RLast= 8.51D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00237 0.00241 0.01195 0.01285 Eigenvalues --- 0.01644 0.02686 0.02703 0.02818 0.03544 Eigenvalues --- 0.03862 0.05110 0.05255 0.09538 0.09632 Eigenvalues --- 0.12940 0.13794 0.14621 0.16000 0.16101 Eigenvalues --- 0.16160 0.16270 0.16927 0.21811 0.22334 Eigenvalues --- 0.24542 0.26736 0.28616 0.29060 0.35304 Eigenvalues --- 0.37052 0.37181 0.37229 0.37230 0.37230 Eigenvalues --- 0.37243 0.37272 0.37387 0.38042 0.48157 Eigenvalues --- 0.57454 0.68309 RFO step: Lambda=-5.32112771D-03 EMin= 1.49263043D-03 Quartic linear search produced a step of 0.28617. Iteration 1 RMS(Cart)= 0.14288642 RMS(Int)= 0.01353534 Iteration 2 RMS(Cart)= 0.01584080 RMS(Int)= 0.00074169 Iteration 3 RMS(Cart)= 0.00024052 RMS(Int)= 0.00071052 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00071052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02226 0.00246 0.00048 0.00664 0.00712 2.02938 R2 2.02757 0.00119 -0.00348 0.00602 0.00254 2.03011 R3 2.47466 0.00986 -0.00214 0.01079 0.00865 2.48331 R4 2.02264 0.00404 -0.00042 0.01666 0.01624 2.03888 R5 2.89512 -0.00761 0.00769 -0.03643 -0.02874 2.86638 R6 2.04127 0.00373 0.00424 0.00760 0.01183 2.05310 R7 2.07014 -0.00637 -0.00962 -0.00247 -0.01210 2.05804 R8 2.90232 0.00051 0.00555 -0.00399 0.00156 2.90388 R9 2.04965 0.00193 -0.00072 0.01079 0.01007 2.05972 R10 2.05230 -0.00047 -0.00070 0.00157 0.00086 2.05317 R11 2.85659 0.00304 0.01030 0.00714 0.01744 2.87404 R12 2.03519 -0.00066 -0.00016 0.00119 0.00103 2.03622 R13 2.50430 -0.01105 0.00420 -0.02122 -0.01702 2.48728 R14 2.02885 -0.00018 -0.00019 0.00054 0.00035 2.02919 R15 2.02981 -0.00171 -0.00073 -0.00198 -0.00271 2.02710 A1 1.99552 0.00327 -0.01172 0.03582 0.02283 2.01835 A2 2.16450 -0.00633 -0.01307 -0.03658 -0.05092 2.11358 A3 2.12309 0.00307 0.02907 0.00005 0.02784 2.15094 A4 2.08318 -0.00016 -0.01609 0.02235 0.00574 2.08892 A5 2.18599 0.00335 0.01727 -0.00303 0.01373 2.19973 A6 2.01343 -0.00316 0.00119 -0.01977 -0.01909 1.99435 A7 1.86315 0.00390 -0.00294 0.07127 0.06798 1.93113 A8 1.92890 -0.00130 0.00098 -0.07399 -0.07457 1.85433 A9 2.01700 -0.00618 0.00763 -0.02705 -0.02173 1.99527 A10 1.85320 -0.00051 0.00714 -0.01181 -0.00289 1.85031 A11 1.89476 0.00044 -0.02669 0.06571 0.03819 1.93296 A12 1.89936 0.00405 0.01369 -0.01830 -0.00741 1.89195 A13 1.91377 -0.00100 0.00669 -0.01233 -0.00594 1.90782 A14 1.91386 -0.00150 -0.00160 -0.01473 -0.01630 1.89756 A15 1.99629 0.00258 0.00215 0.02435 0.02646 2.02275 A16 1.85028 0.00083 0.00559 -0.01088 -0.00546 1.84482 A17 1.87648 0.00013 -0.00975 0.01856 0.00867 1.88515 A18 1.90725 -0.00111 -0.00280 -0.00701 -0.00965 1.89760 A19 2.00477 -0.00236 -0.00120 -0.02229 -0.02356 1.98121 A20 2.20086 0.00504 0.00514 0.02986 0.03493 2.23578 A21 2.07756 -0.00268 -0.00391 -0.00749 -0.01147 2.06608 A22 2.12094 -0.00132 -0.00345 -0.00130 -0.00476 2.11617 A23 2.14398 0.00052 0.00062 0.00982 0.01043 2.15441 A24 2.01816 0.00081 0.00291 -0.00850 -0.00560 2.01256 D1 0.16761 -0.00605 -0.14999 -0.04270 -0.19242 -0.02481 D2 -3.01210 -0.00528 -0.11800 -0.05813 -0.17642 3.09467 D3 -2.98770 -0.00568 -0.09872 -0.10892 -0.20735 3.08814 D4 0.11578 -0.00491 -0.06674 -0.12435 -0.19135 -0.07556 D5 2.62531 -0.00135 -0.03064 -0.06602 -0.09602 2.52930 D6 -1.64992 -0.00046 -0.02333 -0.07804 -0.10317 -1.75309 D7 0.51643 -0.00086 0.00099 -0.18531 -0.18376 0.33267 D8 -0.55304 -0.00056 -0.00127 -0.08010 -0.08033 -0.63337 D9 1.45491 0.00034 0.00605 -0.09211 -0.08748 1.36743 D10 -2.66193 -0.00007 0.03036 -0.19939 -0.16807 -2.82999 D11 -1.06161 0.00164 -0.02504 0.08930 0.06413 -0.99749 D12 0.96321 0.00120 -0.01550 0.06071 0.04521 1.00842 D13 3.11249 0.00044 -0.01885 0.05769 0.03872 -3.13197 D14 3.12988 0.00036 -0.00585 -0.03372 -0.03985 3.09003 D15 -1.12848 -0.00007 0.00369 -0.06231 -0.05877 -1.18724 D16 1.02080 -0.00084 0.00033 -0.06533 -0.06526 0.95554 D17 1.12007 -0.00142 -0.00818 -0.04514 -0.05305 1.06701 D18 -3.13829 -0.00186 0.00136 -0.07373 -0.07197 3.07293 D19 -0.98901 -0.00262 -0.00200 -0.07675 -0.07846 -1.06747 D20 -2.88107 -0.00032 -0.01106 -0.11635 -0.12730 -3.00837 D21 0.25658 0.00016 -0.01609 -0.09089 -0.10691 0.14968 D22 1.27252 -0.00082 -0.01394 -0.13013 -0.14414 1.12837 D23 -1.87301 -0.00034 -0.01897 -0.10467 -0.12376 -1.99677 D24 -0.72823 -0.00130 -0.01378 -0.12362 -0.13738 -0.86560 D25 2.40943 -0.00082 -0.01880 -0.09816 -0.11699 2.29244 D26 3.13317 -0.00045 0.00421 -0.02163 -0.01746 3.11571 D27 -0.02488 0.00032 0.00862 -0.01979 -0.01121 -0.03609 D28 -0.01251 0.00005 -0.00103 0.00477 0.00378 -0.00873 D29 3.11263 0.00082 0.00338 0.00661 0.01002 3.12265 Item Value Threshold Converged? Maximum Force 0.011047 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.547319 0.001800 NO RMS Displacement 0.143755 0.001200 NO Predicted change in Energy=-4.847600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471985 -4.537365 -1.859018 2 1 0 -0.708955 -4.979529 -2.471832 3 1 0 -1.669165 -3.497033 -2.040457 4 6 0 -2.129533 -5.251319 -0.973134 5 1 0 -1.918161 -6.304536 -0.872413 6 6 0 -3.183403 -4.732420 -0.013527 7 1 0 -3.958856 -5.477101 0.143031 8 1 0 -2.686268 -4.609666 0.947648 9 6 0 -3.797900 -3.383182 -0.417626 10 1 0 -3.005370 -2.641580 -0.517290 11 1 0 -4.234782 -3.481455 -1.407542 12 6 0 -4.850047 -2.822997 0.526960 13 1 0 -5.347575 -1.946720 0.145310 14 6 0 -5.190350 -3.266466 1.718573 15 1 0 -5.938721 -2.768077 2.305603 16 1 0 -4.760385 -4.139788 2.169256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073902 0.000000 3 H 1.074286 1.818208 0.000000 4 C 1.314111 2.082788 2.104432 0.000000 5 H 2.072523 2.403323 3.050967 1.078930 0.000000 6 C 2.524448 3.496744 2.815589 1.516821 2.193188 7 H 3.328037 4.200826 3.732422 2.154814 2.424915 8 H 3.058935 3.967292 3.346822 2.100256 2.602921 9 C 2.969786 4.038523 2.679189 2.565536 3.503507 10 H 2.783074 3.815725 2.199382 2.790272 3.837366 11 H 2.991960 3.975978 2.642578 2.784458 3.690920 12 C 4.476969 5.549056 4.142942 3.943124 4.761861 13 H 5.074344 6.128961 4.551016 4.746271 5.638014 14 C 5.314187 6.370006 5.155794 4.533600 5.162393 15 H 6.358158 7.420569 6.135855 5.605936 6.226655 16 H 5.215230 6.217631 5.262172 4.246351 4.692134 6 7 8 9 10 6 C 0.000000 7 H 1.086456 0.000000 8 H 1.089068 1.737622 0.000000 9 C 1.536667 2.173647 2.145685 0.000000 10 H 2.158028 3.063550 2.474112 1.089959 0.000000 11 H 2.147927 2.542246 3.036063 1.086488 1.734760 12 C 2.591471 2.825932 2.837447 1.520876 2.127488 13 H 3.531146 3.793697 3.849362 2.186736 2.531362 14 C 3.029361 2.980909 2.944307 2.552624 3.188057 15 H 4.102289 3.991916 3.976675 3.518159 4.072993 16 H 2.757285 2.556646 2.452564 2.861955 3.541501 11 12 13 14 15 11 H 0.000000 12 C 2.134107 0.000000 13 H 2.450524 1.077521 0.000000 14 C 3.275961 1.316212 2.059516 0.000000 15 H 4.147259 2.086096 2.385570 1.073803 0.000000 16 H 3.674662 2.106920 3.041496 1.072696 1.813466 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 2.596998 0.478205 0.176640 2 1 0 3.670509 0.450494 0.168215 3 1 0 2.158319 1.433726 0.397165 4 6 0 1.888160 -0.593443 -0.099059 5 1 0 2.388927 -1.512565 -0.360852 6 6 0 0.375200 -0.695854 -0.064270 7 1 0 0.018099 -1.359712 -0.846675 8 1 0 0.124205 -1.180091 0.878378 9 6 0 -0.352182 0.656452 -0.123684 10 1 0 -0.014761 1.283762 0.701324 11 1 0 -0.050863 1.175003 -1.029647 12 6 0 -1.871173 0.596178 -0.077886 13 1 0 -2.344660 1.548249 -0.252309 14 6 0 -2.635731 -0.448535 0.159685 15 1 0 -3.705550 -0.360792 0.188693 16 1 0 -2.251861 -1.436094 0.327159 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2707447 1.6542012 1.4822090 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 216.6269278755 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) = -231.687340703 A.U. after 13 cycles Convg = 0.3207D-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 0.001423679 -0.000190319 -0.006024339 2 1 -0.000467189 -0.000111226 -0.000269558 3 1 0.001460460 -0.001184040 0.002014692 4 6 -0.006175781 -0.002812999 0.001652473 5 1 0.002384952 0.002634851 0.000370607 6 6 0.004287430 0.002963702 0.007693957 7 1 0.000124347 0.001422442 -0.004177292 8 1 -0.001855998 -0.000490394 0.001287513 9 6 -0.002185423 0.000861904 -0.001490356 10 1 -0.002099802 -0.001266933 0.002259450 11 1 -0.001407786 -0.000264689 0.000446363 12 6 0.002366347 0.000415700 -0.002784325 13 1 0.000797429 0.000222269 0.000416248 14 6 -0.000155500 -0.002425501 0.000324797 15 1 -0.000329453 0.000261269 -0.000964744 16 1 0.001832289 -0.000036036 -0.000755485 ------------------------------------------------------------------- Cartesian Forces: Max 0.007693957 RMS 0.002352049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006033686 RMS 0.001951644 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.73D-03 DEPred=-4.85D-03 R= 5.63D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.6971D+00 1.8826D+00 Trust test= 5.63D-01 RLast= 6.28D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00241 0.01205 0.01298 Eigenvalues --- 0.02041 0.02682 0.02748 0.02880 0.03598 Eigenvalues --- 0.03681 0.05232 0.05436 0.09466 0.09870 Eigenvalues --- 0.13088 0.13714 0.14652 0.15844 0.16007 Eigenvalues --- 0.16120 0.16181 0.17175 0.21745 0.22783 Eigenvalues --- 0.25165 0.26518 0.28758 0.29580 0.35289 Eigenvalues --- 0.37019 0.37092 0.37229 0.37230 0.37232 Eigenvalues --- 0.37251 0.37285 0.37561 0.38073 0.49111 Eigenvalues --- 0.55823 0.67890 RFO step: Lambda=-2.05937785D-03 EMin= 1.81997144D-03 Quartic linear search produced a step of -0.23445. Iteration 1 RMS(Cart)= 0.09288218 RMS(Int)= 0.00270736 Iteration 2 RMS(Cart)= 0.00546752 RMS(Int)= 0.00064561 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00064558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 -0.00013 -0.00167 0.00300 0.00133 2.03071 R2 2.03011 -0.00175 -0.00059 -0.00245 -0.00304 2.02706 R3 2.48331 0.00329 -0.00203 0.01599 0.01396 2.49728 R4 2.03888 -0.00207 -0.00381 0.00404 0.00024 2.03912 R5 2.86638 0.00104 0.00674 -0.01480 -0.00806 2.85831 R6 2.05310 -0.00167 -0.00277 0.00190 -0.00087 2.05223 R7 2.05804 0.00023 0.00284 -0.00800 -0.00516 2.05288 R8 2.90388 -0.00082 -0.00037 -0.00215 -0.00252 2.90136 R9 2.05972 -0.00260 -0.00236 -0.00198 -0.00434 2.05538 R10 2.05317 0.00018 -0.00020 -0.00051 -0.00071 2.05245 R11 2.87404 -0.00603 -0.00409 -0.00881 -0.01290 2.86114 R12 2.03622 -0.00033 -0.00024 -0.00133 -0.00157 2.03465 R13 2.48728 -0.00087 0.00399 -0.01277 -0.00878 2.47850 R14 2.02919 -0.00018 -0.00008 -0.00063 -0.00071 2.02849 R15 2.02710 0.00045 0.00063 -0.00087 -0.00023 2.02687 A1 2.01835 0.00029 -0.00535 0.01518 0.00934 2.02769 A2 2.11358 0.00019 0.01194 -0.02058 -0.00913 2.10445 A3 2.15094 -0.00045 -0.00653 0.00670 -0.00031 2.15062 A4 2.08892 -0.00382 -0.00135 -0.01992 -0.02130 2.06763 A5 2.19973 0.00451 -0.00322 0.01780 0.01455 2.21428 A6 1.99435 -0.00070 0.00447 0.00248 0.00693 2.00127 A7 1.93113 -0.00275 -0.01594 -0.03766 -0.05652 1.87461 A8 1.85433 0.00138 0.01748 0.04223 0.05961 1.91394 A9 1.99527 0.00322 0.00509 -0.01827 -0.01530 1.97997 A10 1.85031 0.00103 0.00068 0.03000 0.03212 1.88243 A11 1.93296 -0.00214 -0.00895 -0.04337 -0.05480 1.87816 A12 1.89195 -0.00068 0.00174 0.03724 0.03912 1.93107 A13 1.90782 0.00142 0.00139 0.00607 0.00750 1.91532 A14 1.89756 0.00214 0.00382 -0.00308 0.00047 1.89802 A15 2.02275 -0.00514 -0.00620 -0.01518 -0.02150 2.00125 A16 1.84482 0.00021 0.00128 0.02168 0.02294 1.86776 A17 1.88515 0.00093 -0.00203 0.00452 0.00256 1.88771 A18 1.89760 0.00086 0.00226 -0.01050 -0.00843 1.88916 A19 1.98121 0.00259 0.00552 0.00716 0.01268 1.99389 A20 2.23578 -0.00534 -0.00819 -0.00766 -0.01585 2.21994 A21 2.06608 0.00275 0.00269 0.00034 0.00304 2.06912 A22 2.11617 -0.00011 0.00112 -0.00607 -0.00512 2.11105 A23 2.15441 -0.00163 -0.00244 -0.00709 -0.00970 2.14471 A24 2.01256 0.00175 0.00131 0.01346 0.01460 2.02716 D1 -0.02481 0.00054 0.04511 -0.06861 -0.02340 -0.04821 D2 3.09467 0.00039 0.04136 -0.04751 -0.00623 3.08843 D3 3.08814 0.00185 0.04861 -0.01080 0.03790 3.12604 D4 -0.07556 0.00170 0.04486 0.01030 0.05506 -0.02050 D5 2.52930 -0.00158 0.02251 -0.18482 -0.16146 2.36784 D6 -1.75309 -0.00096 0.02419 -0.14494 -0.12107 -1.87416 D7 0.33267 0.00104 0.04308 -0.08042 -0.03805 0.29462 D8 -0.63337 -0.00176 0.01883 -0.16498 -0.14517 -0.77854 D9 1.36743 -0.00115 0.02051 -0.12509 -0.10478 1.26265 D10 -2.82999 0.00086 0.03940 -0.06058 -0.02177 -2.85176 D11 -0.99749 -0.00341 -0.01503 -0.13264 -0.14717 -1.14465 D12 1.00842 -0.00124 -0.01060 -0.10531 -0.11539 0.89303 D13 -3.13197 -0.00207 -0.00908 -0.13250 -0.14101 3.01020 D14 3.09003 -0.00048 0.00934 -0.03114 -0.02268 3.06735 D15 -1.18724 0.00170 0.01378 -0.00381 0.00910 -1.17815 D16 0.95554 0.00087 0.01530 -0.03100 -0.01652 0.93902 D17 1.06701 -0.00014 0.01244 -0.06495 -0.05221 1.01480 D18 3.07293 0.00204 0.01687 -0.03762 -0.02044 3.05249 D19 -1.06747 0.00120 0.01839 -0.06481 -0.04606 -1.11353 D20 -3.00837 -0.00045 0.02984 -0.01804 0.01171 -2.99666 D21 0.14968 -0.00062 0.02506 -0.00602 0.01897 0.16865 D22 1.12837 0.00055 0.03379 -0.01892 0.01487 1.14324 D23 -1.99677 0.00039 0.02901 -0.00690 0.02213 -1.97464 D24 -0.86560 -0.00062 0.03221 -0.04132 -0.00904 -0.87464 D25 2.29244 -0.00079 0.02743 -0.02930 -0.00178 2.29067 D26 3.11571 0.00051 0.00409 0.00313 0.00724 3.12296 D27 -0.03609 0.00090 0.00263 0.04043 0.04307 0.00698 D28 -0.00873 0.00034 -0.00089 0.01561 0.01471 0.00598 D29 3.12265 0.00073 -0.00235 0.05291 0.05054 -3.10999 Item Value Threshold Converged? Maximum Force 0.006034 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.225927 0.001800 NO RMS Displacement 0.092609 0.001200 NO Predicted change in Energy=-1.502120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541223 -4.578720 -1.923795 2 1 0 -0.816715 -5.068316 -2.548422 3 1 0 -1.716995 -3.540328 -2.127459 4 6 0 -2.138649 -5.235839 -0.945202 5 1 0 -1.915532 -6.283909 -0.818218 6 6 0 -3.125633 -4.674988 0.054361 7 1 0 -3.939756 -5.388322 0.142357 8 1 0 -2.651175 -4.589304 1.027847 9 6 0 -3.730544 -3.330170 -0.373188 10 1 0 -2.953545 -2.569508 -0.399108 11 1 0 -4.115227 -3.426123 -1.384352 12 6 0 -4.850614 -2.830464 0.514554 13 1 0 -5.363298 -1.963643 0.133723 14 6 0 -5.223635 -3.321093 1.672283 15 1 0 -6.025763 -2.874557 2.228560 16 1 0 -4.743152 -4.163951 2.129602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.072676 1.822763 0.000000 4 C 1.321501 2.084680 2.109569 0.000000 5 H 2.066416 2.382996 3.046435 1.079055 0.000000 6 C 2.536281 3.501470 2.834088 1.512554 2.194167 7 H 3.267628 4.134741 3.675297 2.109507 2.412937 8 H 3.153457 4.047764 3.453838 2.138601 2.611669 9 C 2.959119 4.030285 2.678808 2.548117 3.495268 10 H 2.890719 3.928058 2.336396 2.841055 3.879421 11 H 2.871406 3.864200 2.513318 2.715655 3.650495 12 C 4.466991 5.537341 4.159772 3.907872 4.724116 13 H 5.067570 6.124077 4.571040 4.719079 5.608742 14 C 5.298449 6.347290 5.175193 4.476005 5.091603 15 H 6.344866 7.400428 6.163086 5.545996 6.148215 16 H 5.182124 6.174034 5.260143 4.169748 4.602098 6 7 8 9 10 6 C 0.000000 7 H 1.085994 0.000000 8 H 1.086337 1.755836 0.000000 9 C 1.535334 2.132028 2.171026 0.000000 10 H 2.160623 3.035046 2.491426 1.087661 0.000000 11 H 2.146824 2.492359 3.052072 1.086112 1.747570 12 C 2.567022 2.740589 2.862607 1.514050 2.121732 13 H 3.516366 3.708769 3.879326 2.188662 2.541238 14 C 2.975284 2.874448 2.939593 2.532460 3.163676 15 H 4.047153 3.875911 3.971136 3.499244 4.054160 16 H 2.680326 2.468536 2.402324 2.825690 3.484152 11 12 13 14 15 11 H 0.000000 12 C 2.121661 0.000000 13 H 2.449710 1.076688 0.000000 14 C 3.253094 1.311564 2.056537 0.000000 15 H 4.124016 2.078639 2.378438 1.073429 0.000000 16 H 3.645072 2.097168 3.034711 1.072573 1.821379 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 2.604112 0.472235 0.082177 2 1 0 3.675143 0.411244 0.019321 3 1 0 2.198238 1.435852 0.321640 4 6 0 1.857964 -0.603984 -0.094968 5 1 0 2.346212 -1.532360 -0.348128 6 6 0 0.352825 -0.694411 0.024186 7 1 0 -0.005760 -1.274143 -0.821220 8 1 0 0.089576 -1.230723 0.931488 9 6 0 -0.346533 0.671700 -0.019276 10 1 0 -0.068964 1.254511 0.856106 11 1 0 0.006821 1.217251 -0.889423 12 6 0 -1.857832 0.606047 -0.082612 13 1 0 -2.334775 1.555934 -0.254362 14 6 0 -2.612471 -0.455509 0.071724 15 1 0 -3.682417 -0.384138 0.023036 16 1 0 -2.212468 -1.429896 0.274157 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3703159 1.6789644 1.4958719 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 217.3607411863 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) = -231.687911644 A.U. after 11 cycles Convg = 0.6107D-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 0.000026278 -0.004206631 0.005387692 2 1 -0.002232209 0.000397911 -0.001521492 3 1 0.000156322 -0.000258903 0.000474863 4 6 0.006340269 0.001221002 -0.003726962 5 1 0.001121540 0.002215720 0.001247337 6 6 -0.005957610 -0.001595626 -0.007265042 7 1 0.000602596 -0.000584465 0.003261046 8 1 -0.000067206 -0.000354941 -0.000674688 9 6 -0.000503172 0.002457587 0.002550305 10 1 -0.000626213 -0.000141652 -0.000681718 11 1 0.000697562 -0.000086889 0.000169272 12 6 0.002664427 0.004232171 -0.004638932 13 1 -0.000283093 -0.000226919 -0.000808706 14 6 -0.000727796 -0.001509230 0.006189671 15 1 -0.000206102 -0.000671402 0.000320336 16 1 -0.001005594 -0.000887733 -0.000282983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007265042 RMS 0.002604691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007196074 RMS 0.001653560 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.71D-04 DEPred=-1.50D-03 R= 3.80D-01 Trust test= 3.80D-01 RLast= 4.03D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00233 0.00256 0.01260 0.01286 Eigenvalues --- 0.02672 0.02705 0.02803 0.03207 0.03736 Eigenvalues --- 0.04822 0.05151 0.05274 0.09247 0.09659 Eigenvalues --- 0.12951 0.13596 0.14668 0.15922 0.16008 Eigenvalues --- 0.16079 0.16186 0.16837 0.21731 0.22033 Eigenvalues --- 0.24115 0.26450 0.28455 0.28908 0.35271 Eigenvalues --- 0.37008 0.37084 0.37228 0.37230 0.37232 Eigenvalues --- 0.37250 0.37281 0.37328 0.38092 0.47801 Eigenvalues --- 0.58810 0.68533 RFO step: Lambda=-1.44737633D-03 EMin= 1.81791670D-03 Quartic linear search produced a step of -0.36343. Iteration 1 RMS(Cart)= 0.10155008 RMS(Int)= 0.00546502 Iteration 2 RMS(Cart)= 0.00695068 RMS(Int)= 0.00017173 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00017133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 -0.00080 -0.00048 -0.00153 -0.00201 2.02870 R2 2.02706 -0.00037 0.00111 -0.00218 -0.00107 2.02599 R3 2.49728 -0.00616 -0.00508 0.00086 -0.00422 2.49306 R4 2.03912 -0.00177 -0.00009 -0.00650 -0.00659 2.03253 R5 2.85831 0.00254 0.00293 0.01391 0.01684 2.87515 R6 2.05223 0.00020 0.00032 -0.00276 -0.00244 2.04979 R7 2.05288 -0.00066 0.00188 0.00278 0.00466 2.05753 R8 2.90136 0.00198 0.00092 0.00389 0.00481 2.90617 R9 2.05538 -0.00053 0.00158 -0.00567 -0.00409 2.05129 R10 2.05245 -0.00040 0.00026 0.00092 0.00118 2.05364 R11 2.86114 0.00044 0.00469 -0.01067 -0.00598 2.85516 R12 2.03465 0.00024 0.00057 -0.00017 0.00040 2.03505 R13 2.47850 0.00720 0.00319 0.00649 0.00968 2.48818 R14 2.02849 0.00004 0.00026 0.00003 0.00029 2.02877 R15 2.02687 0.00013 0.00008 -0.00014 -0.00006 2.02681 A1 2.02769 -0.00038 -0.00340 -0.00324 -0.00676 2.02093 A2 2.10445 0.00132 0.00332 0.01496 0.01815 2.12260 A3 2.15062 -0.00089 0.00011 -0.01104 -0.01106 2.13956 A4 2.06763 -0.00022 0.00774 -0.00898 -0.00137 2.06626 A5 2.21428 0.00082 -0.00529 0.02291 0.01750 2.23178 A6 2.00127 -0.00060 -0.00252 -0.01403 -0.01666 1.98461 A7 1.87461 -0.00012 0.02054 -0.00544 0.01456 1.88917 A8 1.91394 -0.00256 -0.02166 -0.00432 -0.02544 1.88850 A9 1.97997 0.00462 0.00556 0.03514 0.04094 2.02091 A10 1.88243 -0.00052 -0.01167 -0.01749 -0.02958 1.85284 A11 1.87816 0.00061 0.01992 0.00366 0.02329 1.90145 A12 1.93107 -0.00211 -0.01422 -0.01371 -0.02731 1.90377 A13 1.91532 0.00014 -0.00273 -0.00206 -0.00478 1.91054 A14 1.89802 -0.00021 -0.00017 0.00858 0.00846 1.90649 A15 2.00125 0.00013 0.00781 -0.00660 0.00121 2.00246 A16 1.86776 -0.00030 -0.00834 0.00421 -0.00408 1.86368 A17 1.88771 -0.00037 -0.00093 -0.00717 -0.00813 1.87959 A18 1.88916 0.00058 0.00307 0.00380 0.00687 1.89604 A19 1.99389 -0.00017 -0.00461 0.00102 -0.00370 1.99019 A20 2.21994 -0.00067 0.00576 -0.00726 -0.00161 2.21833 A21 2.06912 0.00084 -0.00110 0.00674 0.00553 2.07465 A22 2.11105 0.00067 0.00186 0.00321 0.00491 2.11596 A23 2.14471 0.00004 0.00353 -0.00247 0.00089 2.14559 A24 2.02716 -0.00068 -0.00531 -0.00016 -0.00563 2.02153 D1 -0.04821 0.00220 0.00850 0.06984 0.07838 0.03017 D2 3.08843 0.00213 0.00227 0.04337 0.04560 3.13403 D3 3.12604 0.00033 -0.01377 0.04380 0.03006 -3.12709 D4 -0.02050 0.00025 -0.02001 0.01733 -0.00272 -0.02322 D5 2.36784 0.00146 0.05868 -0.12406 -0.06555 2.30229 D6 -1.87416 -0.00060 0.04400 -0.15020 -0.10594 -1.98010 D7 0.29462 -0.00197 0.01383 -0.14592 -0.13226 0.16235 D8 -0.77854 0.00138 0.05276 -0.14966 -0.09701 -0.87555 D9 1.26265 -0.00067 0.03808 -0.17580 -0.13740 1.12525 D10 -2.85176 -0.00204 0.00791 -0.17151 -0.16372 -3.01548 D11 -1.14465 0.00178 0.05348 0.00171 0.05543 -1.08923 D12 0.89303 0.00138 0.04194 0.01052 0.05266 0.94569 D13 3.01020 0.00206 0.05125 0.01735 0.06881 3.07901 D14 3.06735 -0.00124 0.00824 -0.01501 -0.00683 3.06053 D15 -1.17815 -0.00164 -0.00331 -0.00620 -0.00959 -1.18774 D16 0.93902 -0.00096 0.00600 0.00063 0.00655 0.94558 D17 1.01480 0.00020 0.01898 0.01150 0.03035 1.04515 D18 3.05249 -0.00020 0.00743 0.02032 0.02758 3.08007 D19 -1.11353 0.00048 0.01674 0.02714 0.04373 -1.06980 D20 -2.99666 -0.00010 -0.00426 -0.11546 -0.11972 -3.11638 D21 0.16865 -0.00059 -0.00689 -0.14117 -0.14802 0.02063 D22 1.14324 -0.00009 -0.00540 -0.10283 -0.10826 1.03498 D23 -1.97464 -0.00059 -0.00804 -0.12854 -0.13656 -2.11119 D24 -0.87464 0.00015 0.00328 -0.10602 -0.10277 -0.97742 D25 2.29067 -0.00035 0.00065 -0.13172 -0.13107 2.15960 D26 3.12296 0.00059 -0.00263 0.02731 0.02471 -3.13552 D27 0.00698 -0.00088 -0.01565 -0.00113 -0.01675 -0.00977 D28 0.00598 0.00009 -0.00535 0.00070 -0.00468 0.00130 D29 -3.10999 -0.00138 -0.01837 -0.02774 -0.04614 3.12705 Item Value Threshold Converged? Maximum Force 0.007196 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.276679 0.001800 NO RMS Displacement 0.101753 0.001200 NO Predicted change in Energy=-1.182215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542415 -4.631512 -1.964312 2 1 0 -0.814623 -5.132895 -2.573756 3 1 0 -1.796220 -3.634512 -2.265961 4 6 0 -2.095964 -5.221155 -0.922018 5 1 0 -1.781010 -6.218674 -0.671806 6 6 0 -3.127120 -4.646332 0.037747 7 1 0 -3.924018 -5.372828 0.154932 8 1 0 -2.661783 -4.546356 1.017008 9 6 0 -3.739044 -3.295132 -0.368304 10 1 0 -2.958480 -2.541838 -0.407968 11 1 0 -4.149328 -3.374939 -1.371446 12 6 0 -4.820502 -2.787479 0.556637 13 1 0 -5.258049 -1.852973 0.248470 14 6 0 -5.260281 -3.363441 1.655967 15 1 0 -6.041971 -2.919316 2.242727 16 1 0 -4.880647 -4.299854 2.015624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073540 0.000000 3 H 1.072109 1.817532 0.000000 4 C 1.319270 2.092334 2.100825 0.000000 5 H 2.060724 2.393791 3.036355 1.075568 0.000000 6 C 2.553381 3.521979 2.846427 1.521464 2.188090 7 H 3.273039 4.143868 3.661965 2.127112 2.447741 8 H 3.185672 4.080394 3.515472 2.129630 2.534660 9 C 3.026275 4.098004 2.736941 2.591501 3.531729 10 H 2.965499 4.000042 2.448860 2.861279 3.869776 11 H 2.954059 3.956794 2.530741 2.797642 3.766332 12 C 4.527858 5.598875 4.222653 3.941104 4.745595 13 H 5.140294 6.202168 4.634706 4.765865 5.656505 14 C 5.341999 6.386345 5.239724 4.484418 5.067169 15 H 6.393496 7.444703 6.234273 5.557431 6.126667 16 H 5.205160 6.187804 5.318678 4.151264 4.529007 6 7 8 9 10 6 C 0.000000 7 H 1.084700 0.000000 8 H 1.088800 1.737662 0.000000 9 C 1.537879 2.150538 2.155260 0.000000 10 H 2.157776 3.043620 2.477233 1.085498 0.000000 11 H 2.155731 2.524313 3.047905 1.086737 1.743693 12 C 2.567513 2.765696 2.822350 1.510886 2.111381 13 H 3.519676 3.765338 3.819106 2.183485 2.488668 14 C 2.968976 2.841890 2.925705 2.533081 3.198929 15 H 4.042385 3.855428 3.946558 3.501741 4.083699 16 H 2.665877 2.351295 2.445682 2.827691 3.557970 11 12 13 14 15 11 H 0.000000 12 C 2.124403 0.000000 13 H 2.483902 1.076902 0.000000 14 C 3.224838 1.316686 2.064598 0.000000 15 H 4.105111 2.086209 2.393466 1.073580 0.000000 16 H 3.586439 2.102270 3.041791 1.072541 1.818277 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 2.645748 0.454605 0.028462 2 1 0 3.714844 0.375713 -0.028952 3 1 0 2.256357 1.447825 0.134800 4 6 0 1.868811 -0.609044 -0.045646 5 1 0 2.332129 -1.575291 -0.138117 6 6 0 0.350093 -0.663304 0.027863 7 1 0 -0.007798 -1.277076 -0.791755 8 1 0 0.072255 -1.186031 0.941673 9 6 0 -0.370707 0.694566 -0.013463 10 1 0 -0.080078 1.284811 0.849933 11 1 0 -0.047358 1.244896 -0.892997 12 6 0 -1.879149 0.609421 -0.024780 13 1 0 -2.371942 1.565445 -0.078546 14 6 0 -2.613370 -0.482697 0.018368 15 1 0 -3.685669 -0.433726 -0.000327 16 1 0 -2.191290 -1.467840 0.059457 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4142498 1.6555143 1.4724613 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 216.6121693328 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) = -231.688625477 A.U. after 12 cycles Convg = 0.8056D-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 -0.004912606 -0.000004097 0.002403339 2 1 0.000246481 -0.000421060 0.001187814 3 1 -0.000354869 0.000858716 -0.000208564 4 6 0.002005053 0.003466575 0.000616929 5 1 -0.000590658 -0.001322820 -0.000011391 6 6 0.001609430 -0.000041497 -0.000344195 7 1 -0.000642519 -0.000997423 -0.001205138 8 1 0.000099988 -0.000072967 -0.001121693 9 6 0.003023990 -0.001681378 -0.001534279 10 1 0.001460490 0.000162143 -0.001094008 11 1 -0.000074030 -0.000093549 0.000130336 12 6 -0.001921865 -0.000378706 0.000856193 13 1 0.000220307 0.000175854 0.000543679 14 6 -0.001058194 -0.000379803 -0.000456064 15 1 0.000360572 0.000351448 -0.000018962 16 1 0.000528431 0.000378565 0.000256005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912606 RMS 0.001312587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005933844 RMS 0.001489907 Search for a local minimum. Step number 11 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 10 11 DE= -7.14D-04 DEPred=-1.18D-03 R= 6.04D-01 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.8541D+00 1.3931D+00 Trust test= 6.04D-01 RLast= 4.64D-01 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00237 0.00258 0.01287 0.01334 Eigenvalues --- 0.02669 0.02734 0.02854 0.03238 0.03757 Eigenvalues --- 0.04476 0.05168 0.05446 0.09620 0.09675 Eigenvalues --- 0.13001 0.13815 0.14657 0.15921 0.16013 Eigenvalues --- 0.16118 0.16202 0.17060 0.21749 0.22859 Eigenvalues --- 0.25161 0.26507 0.28757 0.33483 0.35247 Eigenvalues --- 0.37017 0.37105 0.37228 0.37230 0.37233 Eigenvalues --- 0.37263 0.37297 0.37734 0.38036 0.47463 Eigenvalues --- 0.56005 0.69410 RFO step: Lambda=-5.32360531D-04 EMin= 2.00794085D-03 Quartic linear search produced a step of -0.22916. Iteration 1 RMS(Cart)= 0.04301150 RMS(Int)= 0.00084380 Iteration 2 RMS(Cart)= 0.00162915 RMS(Int)= 0.00008964 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00008963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02870 -0.00031 0.00046 -0.00132 -0.00086 2.02784 R2 2.02599 0.00094 0.00025 0.00142 0.00167 2.02766 R3 2.49306 -0.00459 0.00097 -0.00817 -0.00721 2.48585 R4 2.03253 0.00105 0.00151 -0.00017 0.00134 2.03387 R5 2.87515 -0.00593 -0.00386 -0.00797 -0.01183 2.86332 R6 2.04979 0.00101 0.00056 0.00211 0.00267 2.05246 R7 2.05753 -0.00097 -0.00107 -0.00142 -0.00248 2.05505 R8 2.90617 -0.00195 -0.00110 -0.00181 -0.00292 2.90325 R9 2.05129 0.00120 0.00094 0.00101 0.00194 2.05324 R10 2.05364 -0.00009 -0.00027 0.00028 0.00001 2.05364 R11 2.85516 0.00211 0.00137 0.00583 0.00720 2.86236 R12 2.03505 -0.00009 -0.00009 -0.00004 -0.00013 2.03492 R13 2.48818 -0.00028 -0.00222 0.00343 0.00121 2.48939 R14 2.02877 -0.00013 -0.00007 -0.00013 -0.00020 2.02858 R15 2.02681 -0.00006 0.00001 -0.00047 -0.00045 2.02636 A1 2.02093 0.00077 0.00155 -0.00081 0.00078 2.02170 A2 2.12260 -0.00128 -0.00416 0.00035 -0.00378 2.11882 A3 2.13956 0.00051 0.00253 0.00052 0.00310 2.14266 A4 2.06626 0.00271 0.00031 0.00804 0.00816 2.07442 A5 2.23178 -0.00465 -0.00401 -0.00609 -0.01030 2.22148 A6 1.98461 0.00196 0.00382 -0.00095 0.00267 1.98729 A7 1.88917 0.00119 -0.00334 0.00551 0.00257 1.89174 A8 1.88850 0.00123 0.00583 -0.00919 -0.00350 1.88500 A9 2.02091 -0.00511 -0.00938 -0.00358 -0.01281 2.00809 A10 1.85284 -0.00018 0.00678 -0.00028 0.00643 1.85927 A11 1.90145 0.00178 -0.00534 0.01217 0.00712 1.90857 A12 1.90377 0.00145 0.00626 -0.00445 0.00163 1.90540 A13 1.91054 -0.00058 0.00110 -0.00314 -0.00207 1.90848 A14 1.90649 -0.00008 -0.00194 -0.00158 -0.00352 1.90297 A15 2.00246 0.00006 -0.00028 0.00478 0.00451 2.00697 A16 1.86368 -0.00014 0.00094 -0.00500 -0.00408 1.85959 A17 1.87959 0.00081 0.00186 0.00407 0.00593 1.88551 A18 1.89604 -0.00008 -0.00158 0.00024 -0.00131 1.89472 A19 1.99019 0.00002 0.00085 -0.00205 -0.00120 1.98899 A20 2.21833 0.00056 0.00037 0.00456 0.00493 2.22326 A21 2.07465 -0.00058 -0.00127 -0.00248 -0.00375 2.07090 A22 2.11596 -0.00027 -0.00112 0.00009 -0.00104 2.11492 A23 2.14559 0.00002 -0.00020 0.00135 0.00115 2.14674 A24 2.02153 0.00026 0.00129 -0.00130 -0.00001 2.02152 D1 0.03017 -0.00097 -0.01796 -0.02012 -0.03814 -0.00797 D2 3.13403 -0.00028 -0.01045 0.01478 0.00439 3.13842 D3 -3.12709 -0.00041 -0.00689 -0.01524 -0.02218 3.13392 D4 -0.02322 0.00028 0.00062 0.01967 0.02034 -0.00287 D5 2.30229 -0.00106 0.01502 -0.10661 -0.09160 2.21069 D6 -1.98010 -0.00004 0.02428 -0.10883 -0.08455 -2.06465 D7 0.16235 -0.00075 0.03031 -0.12441 -0.09397 0.06838 D8 -0.87555 -0.00037 0.02223 -0.07290 -0.05075 -0.92630 D9 1.12525 0.00065 0.03149 -0.07512 -0.04371 1.08154 D10 -3.01548 -0.00006 0.03752 -0.09070 -0.05313 -3.06861 D11 -1.08923 0.00068 -0.01270 0.06919 0.05638 -1.03285 D12 0.94569 0.00014 -0.01207 0.06049 0.04833 0.99402 D13 3.07901 0.00002 -0.01577 0.06295 0.04708 3.12609 D14 3.06053 0.00134 0.00156 0.05488 0.05654 3.11706 D15 -1.18774 0.00081 0.00220 0.04618 0.04849 -1.13925 D16 0.94558 0.00068 -0.00150 0.04864 0.04724 0.99282 D17 1.04515 -0.00020 -0.00696 0.05098 0.04401 1.08917 D18 3.08007 -0.00074 -0.00632 0.04228 0.03596 3.11604 D19 -1.06980 -0.00086 -0.01002 0.04474 0.03472 -1.03508 D20 -3.11638 -0.00013 0.02744 -0.00940 0.01805 -3.09833 D21 0.02063 0.00018 0.03392 -0.00188 0.03205 0.05268 D22 1.03498 -0.00003 0.02481 -0.01157 0.01323 1.04821 D23 -2.11119 0.00028 0.03129 -0.00406 0.02722 -2.08397 D24 -0.97742 -0.00025 0.02355 -0.00796 0.01560 -0.96182 D25 2.15960 0.00006 0.03004 -0.00044 0.02959 2.18919 D26 -3.13552 -0.00052 -0.00566 -0.00975 -0.01541 3.13225 D27 -0.00977 0.00042 0.00384 0.00082 0.00465 -0.00511 D28 0.00130 -0.00019 0.00107 -0.00191 -0.00083 0.00047 D29 3.12705 0.00074 0.01057 0.00866 0.01923 -3.13690 Item Value Threshold Converged? Maximum Force 0.005934 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.134771 0.001800 NO RMS Displacement 0.042529 0.001200 NO Predicted change in Energy=-3.609651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562455 -4.611395 -1.957036 2 1 0 -0.803588 -5.080069 -2.553674 3 1 0 -1.867538 -3.632440 -2.273080 4 6 0 -2.076659 -5.212665 -0.906086 5 1 0 -1.728938 -6.198458 -0.649809 6 6 0 -3.143922 -4.677362 0.026781 7 1 0 -3.943275 -5.410018 0.089193 8 1 0 -2.713501 -4.603489 1.022726 9 6 0 -3.731980 -3.314914 -0.371026 10 1 0 -2.935833 -2.576514 -0.409170 11 1 0 -4.138241 -3.384250 -1.376585 12 6 0 -4.813603 -2.790997 0.550879 13 1 0 -5.243379 -1.855956 0.233768 14 6 0 -5.252957 -3.343147 1.663287 15 1 0 -6.023697 -2.877829 2.247913 16 1 0 -4.871890 -4.269733 2.045461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073085 0.000000 3 H 1.072992 1.818338 0.000000 4 C 1.315457 2.086345 2.099885 0.000000 5 H 2.062844 2.394111 3.039517 1.076278 0.000000 6 C 2.537897 3.506862 2.830261 1.515203 2.184876 7 H 3.239314 4.117189 3.612312 2.124566 2.463949 8 H 3.194362 4.082344 3.538492 2.120608 2.512104 9 C 2.983811 4.056502 2.682308 2.574458 3.522033 10 H 2.902206 3.925959 2.393824 2.816807 3.825308 11 H 2.911611 3.921893 2.453852 2.795459 3.775275 12 C 4.491486 5.564020 4.166782 3.934220 4.750536 13 H 5.093257 6.154387 4.564699 4.753407 5.655910 14 C 5.323062 6.371541 5.199974 4.492843 5.091357 15 H 6.370991 7.426617 6.187283 5.565813 6.153724 16 H 5.204716 6.193526 5.299251 4.173016 4.567560 6 7 8 9 10 6 C 0.000000 7 H 1.086114 0.000000 8 H 1.087486 1.741930 0.000000 9 C 1.536336 2.155437 2.154128 0.000000 10 H 2.155671 3.048287 2.491663 1.086526 0.000000 11 H 2.151800 2.508038 3.045180 1.086741 1.741870 12 C 2.573108 2.798196 2.813929 1.514697 2.119839 13 H 3.522910 3.787154 3.817286 2.186015 2.501468 14 C 2.984343 2.909466 2.906478 2.540196 3.201853 15 H 4.057690 3.924311 3.928916 3.507399 4.084823 16 H 2.688327 2.447358 2.411643 2.837337 3.555351 11 12 13 14 15 11 H 0.000000 12 C 2.126778 0.000000 13 H 2.479970 1.076833 0.000000 14 C 3.238071 1.317328 2.062851 0.000000 15 H 4.116843 2.086095 2.389540 1.073476 0.000000 16 H 3.610086 2.103291 3.040815 1.072301 1.817978 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 2.619502 0.468957 0.032472 2 1 0 3.690744 0.407514 0.019214 3 1 0 2.208602 1.458297 0.093143 4 6 0 1.870344 -0.610932 -0.022570 5 1 0 2.349244 -1.572465 -0.089527 6 6 0 0.356759 -0.679609 -0.008915 7 1 0 0.032357 -1.260086 -0.867667 8 1 0 0.053580 -1.237457 0.873987 9 6 0 -0.356367 0.681175 -0.015429 10 1 0 -0.050651 1.251968 0.857079 11 1 0 -0.032073 1.247067 -0.884685 12 6 0 -1.869405 0.610693 -0.023045 13 1 0 -2.351753 1.572304 -0.070096 14 6 0 -2.619992 -0.470558 0.030488 15 1 0 -3.691398 -0.403997 0.027305 16 1 0 -2.213698 -1.461503 0.083242 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3882348 1.6663782 1.4803051 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 216.9285109853 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) = -231.688985709 A.U. after 11 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 -0.000211401 0.001739401 -0.000903256 2 1 0.000054637 -0.000467346 0.000104965 3 1 0.000127415 -0.000096197 0.000099813 4 6 -0.001688886 -0.000833452 0.000642496 5 1 0.000790465 -0.000115588 0.000271874 6 6 0.000731006 0.000868877 0.001270868 7 1 -0.000396936 0.000090030 -0.000482138 8 1 -0.000262342 -0.000048947 -0.000054967 9 6 0.000332406 -0.000993018 -0.000472822 10 1 0.000427285 0.000011968 -0.000016692 11 1 -0.000465085 0.000099275 0.000256101 12 6 -0.000176014 -0.000169999 0.000730886 13 1 -0.000078242 -0.000017519 -0.000033895 14 6 0.000673111 0.000192681 -0.000876913 15 1 -0.000070823 0.000100203 -0.000275311 16 1 0.000213403 -0.000360368 -0.000261009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739401 RMS 0.000580817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001437156 RMS 0.000513348 Search for a local minimum. Step number 12 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 10 11 12 DE= -3.60D-04 DEPred=-3.61D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.8541D+00 7.2817D-01 Trust test= 9.98D-01 RLast= 2.43D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00239 0.00275 0.01283 0.01459 Eigenvalues --- 0.02672 0.02754 0.02987 0.03288 0.03728 Eigenvalues --- 0.04644 0.05235 0.05433 0.09613 0.09754 Eigenvalues --- 0.13044 0.13753 0.14814 0.15992 0.16021 Eigenvalues --- 0.16122 0.16198 0.17011 0.21830 0.22856 Eigenvalues --- 0.25115 0.25881 0.28879 0.30838 0.35400 Eigenvalues --- 0.37032 0.37086 0.37218 0.37230 0.37232 Eigenvalues --- 0.37250 0.37277 0.37514 0.38103 0.45726 Eigenvalues --- 0.61592 0.69406 RFO step: Lambda=-1.58331521D-04 EMin= 1.59820823D-03 Quartic linear search produced a step of 0.05611. Iteration 1 RMS(Cart)= 0.04603800 RMS(Int)= 0.00106686 Iteration 2 RMS(Cart)= 0.00137987 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02784 0.00018 -0.00005 0.00031 0.00026 2.02810 R2 2.02766 -0.00015 0.00009 -0.00017 -0.00007 2.02759 R3 2.48585 0.00108 -0.00040 0.00249 0.00209 2.48794 R4 2.03387 0.00043 0.00008 0.00186 0.00194 2.03581 R5 2.86332 -0.00087 -0.00066 -0.00311 -0.00378 2.85954 R6 2.05246 0.00020 0.00015 0.00153 0.00168 2.05414 R7 2.05505 -0.00016 -0.00014 -0.00035 -0.00049 2.05456 R8 2.90325 -0.00109 -0.00016 -0.00312 -0.00328 2.89997 R9 2.05324 0.00032 0.00011 0.00088 0.00099 2.05422 R10 2.05364 -0.00007 0.00000 0.00027 0.00027 2.05391 R11 2.86236 -0.00093 0.00040 -0.00095 -0.00054 2.86182 R12 2.03492 0.00003 -0.00001 0.00014 0.00013 2.03505 R13 2.48939 -0.00144 0.00007 -0.00241 -0.00234 2.48705 R14 2.02858 -0.00006 -0.00001 -0.00010 -0.00012 2.02846 R15 2.02636 0.00029 -0.00003 0.00040 0.00038 2.02673 A1 2.02170 0.00029 0.00004 0.00144 0.00148 2.02318 A2 2.11882 -0.00060 -0.00021 -0.00280 -0.00301 2.11581 A3 2.14266 0.00031 0.00017 0.00136 0.00153 2.14419 A4 2.07442 0.00020 0.00046 0.00109 0.00152 2.07593 A5 2.22148 -0.00097 -0.00058 -0.00072 -0.00133 2.22014 A6 1.98729 0.00077 0.00015 -0.00032 -0.00020 1.98708 A7 1.89174 0.00041 0.00014 -0.00090 -0.00076 1.89097 A8 1.88500 0.00060 -0.00020 0.00241 0.00222 1.88722 A9 2.00809 -0.00131 -0.00072 -0.00366 -0.00439 2.00371 A10 1.85927 -0.00003 0.00036 0.00221 0.00257 1.86184 A11 1.90857 0.00010 0.00040 -0.00212 -0.00173 1.90684 A12 1.90540 0.00032 0.00009 0.00253 0.00263 1.90802 A13 1.90848 -0.00001 -0.00012 -0.00186 -0.00198 1.90650 A14 1.90297 0.00071 -0.00020 0.00230 0.00210 1.90507 A15 2.00697 -0.00121 0.00025 -0.00151 -0.00126 2.00571 A16 1.85959 -0.00005 -0.00023 0.00118 0.00095 1.86055 A17 1.88551 0.00067 0.00033 0.00438 0.00471 1.89022 A18 1.89472 -0.00005 -0.00007 -0.00430 -0.00437 1.89035 A19 1.98899 0.00071 -0.00007 0.00112 0.00104 1.99002 A20 2.22326 -0.00138 0.00028 -0.00168 -0.00142 2.22184 A21 2.07090 0.00067 -0.00021 0.00065 0.00042 2.07132 A22 2.11492 -0.00011 -0.00006 -0.00081 -0.00088 2.11404 A23 2.14674 -0.00031 0.00006 -0.00052 -0.00047 2.14627 A24 2.02152 0.00042 0.00000 0.00137 0.00135 2.02287 D1 -0.00797 0.00020 -0.00214 0.01110 0.00896 0.00099 D2 3.13842 -0.00004 0.00025 -0.00413 -0.00389 3.13453 D3 3.13392 0.00022 -0.00124 0.01318 0.01194 -3.13733 D4 -0.00287 -0.00003 0.00114 -0.00205 -0.00091 -0.00378 D5 2.21069 -0.00035 -0.00514 -0.07412 -0.07926 2.13143 D6 -2.06465 0.00013 -0.00474 -0.07073 -0.07548 -2.14013 D7 0.06838 0.00011 -0.00527 -0.06811 -0.07339 -0.00500 D8 -0.92630 -0.00059 -0.00285 -0.08871 -0.09155 -1.01786 D9 1.08154 -0.00010 -0.00245 -0.08533 -0.08778 0.99376 D10 -3.06861 -0.00012 -0.00298 -0.08270 -0.08568 3.12889 D11 -1.03285 -0.00023 0.00316 0.00815 0.01132 -1.02153 D12 0.99402 0.00011 0.00271 0.00982 0.01253 1.00655 D13 3.12609 -0.00026 0.00264 0.00491 0.00756 3.13365 D14 3.11706 0.00008 0.00317 0.01357 0.01674 3.13380 D15 -1.13925 0.00042 0.00272 0.01524 0.01796 -1.12130 D16 0.99282 0.00006 0.00265 0.01033 0.01298 1.00580 D17 1.08917 -0.00012 0.00247 0.01068 0.01315 1.10232 D18 3.11604 0.00022 0.00202 0.01235 0.01437 3.13040 D19 -1.03508 -0.00014 0.00195 0.00744 0.00939 -1.02569 D20 -3.09833 -0.00014 0.00101 -0.03607 -0.03506 -3.13339 D21 0.05268 -0.00030 0.00180 -0.04801 -0.04621 0.00646 D22 1.04821 0.00018 0.00074 -0.03595 -0.03521 1.01300 D23 -2.08397 0.00003 0.00153 -0.04789 -0.04636 -2.13033 D24 -0.96182 -0.00009 0.00088 -0.03740 -0.03652 -0.99834 D25 2.18919 -0.00024 0.00166 -0.04934 -0.04768 2.14151 D26 3.13225 0.00020 -0.00086 0.01049 0.00962 -3.14131 D27 -0.00511 -0.00006 0.00026 0.00073 0.00100 -0.00412 D28 0.00047 0.00004 -0.00005 -0.00195 -0.00200 -0.00153 D29 -3.13690 -0.00022 0.00108 -0.01170 -0.01062 3.13566 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.152893 0.001800 NO RMS Displacement 0.046046 0.001200 NO Predicted change in Energy=-8.416570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595304 -4.624099 -1.977421 2 1 0 -0.824761 -5.085658 -2.564822 3 1 0 -1.948445 -3.674288 -2.330097 4 6 0 -2.063805 -5.201722 -0.891055 5 1 0 -1.660517 -6.154927 -0.592153 6 6 0 -3.135376 -4.672493 0.037082 7 1 0 -3.939663 -5.402319 0.082432 8 1 0 -2.714999 -4.608907 1.037734 9 6 0 -3.712915 -3.306930 -0.358748 10 1 0 -2.909532 -2.575604 -0.396290 11 1 0 -4.122142 -3.370556 -1.363637 12 6 0 -4.793223 -2.779769 0.562377 13 1 0 -5.193737 -1.824807 0.266820 14 6 0 -5.269984 -3.356931 1.644816 15 1 0 -6.041614 -2.891263 2.227877 16 1 0 -4.925437 -4.308963 1.998627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 H 1.072954 1.819265 0.000000 4 C 1.316561 2.085713 2.101715 0.000000 5 H 2.065588 2.394420 3.042519 1.077303 0.000000 6 C 2.536215 3.504219 2.829975 1.513204 2.183748 7 H 3.216309 4.100102 3.573701 2.122913 2.493189 8 H 3.216381 4.096181 3.578184 2.120309 2.481661 9 C 2.973098 4.046241 2.671053 2.567713 3.518224 10 H 2.902327 3.917802 2.422892 2.802953 3.796045 11 H 2.886695 3.906039 2.398177 2.795220 3.795722 12 C 4.480939 5.553844 4.154435 3.927855 4.747471 13 H 5.081474 6.143231 4.549338 4.747705 5.654327 14 C 5.313153 6.361569 5.189728 4.484806 5.085378 15 H 6.360576 7.416258 6.175944 5.557780 6.148014 16 H 5.195965 6.184162 5.291800 4.163678 4.558446 6 7 8 9 10 6 C 0.000000 7 H 1.087005 0.000000 8 H 1.087227 1.744107 0.000000 9 C 1.534599 2.153302 2.154331 0.000000 10 H 2.153082 3.046418 2.495714 1.087047 0.000000 11 H 2.151921 2.500495 3.046334 1.086885 1.743024 12 C 2.570369 2.799408 2.809043 1.514409 2.123444 13 H 3.521213 3.795431 3.806529 2.186517 2.494194 14 C 2.978601 2.897311 2.909286 2.537959 3.216880 15 H 4.051984 3.914912 3.928499 3.505174 4.098271 16 H 2.680322 2.416398 2.428852 2.833989 3.578272 11 12 13 14 15 11 H 0.000000 12 C 2.123420 0.000000 13 H 2.489186 1.076902 0.000000 14 C 3.220019 1.316090 2.062060 0.000000 15 H 4.100374 2.084419 2.387879 1.073414 0.000000 16 H 3.581998 2.102077 3.040093 1.072501 1.818867 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 2.613183 0.471883 -0.005537 2 1 0 3.684593 0.409649 -0.001142 3 1 0 2.200950 1.462472 -0.010812 4 6 0 1.866478 -0.612434 -0.000976 5 1 0 2.347246 -1.576467 0.008255 6 6 0 0.354898 -0.682446 0.002399 7 1 0 0.036694 -1.248711 -0.869192 8 1 0 0.044560 -1.252101 0.874894 9 6 0 -0.352644 0.679300 0.007105 10 1 0 -0.040232 1.242159 0.883040 11 1 0 -0.031859 1.250827 -0.859943 12 6 0 -1.865552 0.612307 -0.000424 13 1 0 -2.346978 1.575595 -0.005075 14 6 0 -2.616027 -0.468836 -0.003581 15 1 0 -3.687259 -0.400663 -0.009237 16 1 0 -2.209729 -1.461399 -0.004708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3779897 1.6733492 1.4850867 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 217.1226849243 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) = -231.689054925 A.U. after 11 cycles Convg = 0.1749D-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 -0.000218977 0.000395009 0.000192957 2 1 -0.000048540 -0.000249283 -0.000056133 3 1 0.000055538 -0.000286710 0.000068733 4 6 0.000735856 -0.000433122 0.000408260 5 1 0.000053183 0.000184044 -0.000712632 6 6 -0.000431657 0.000173534 0.000594433 7 1 0.000121074 0.000097040 -0.000028641 8 1 -0.000373889 0.000137509 -0.000155795 9 6 0.000016085 0.000030567 -0.000165609 10 1 -0.000119824 -0.000118133 0.000091117 11 1 -0.000196306 0.000077746 0.000169183 12 6 0.000096868 0.000465620 -0.000757497 13 1 0.000188713 0.000089859 0.000110553 14 6 -0.000218057 -0.000633343 0.000212275 15 1 0.000013329 0.000046995 -0.000017033 16 1 0.000326604 0.000022669 0.000045830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757497 RMS 0.000296397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000941633 RMS 0.000263725 Search for a local minimum. Step number 13 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 11 12 13 DE= -6.92D-05 DEPred=-8.42D-05 R= 8.22D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.8541D+00 6.9289D-01 Trust test= 8.22D-01 RLast= 2.31D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00163 0.00246 0.00292 0.01278 0.01572 Eigenvalues --- 0.02674 0.02863 0.03046 0.03274 0.03721 Eigenvalues --- 0.04649 0.05166 0.05466 0.09536 0.09757 Eigenvalues --- 0.12855 0.13751 0.14475 0.15725 0.16002 Eigenvalues --- 0.16095 0.16239 0.17251 0.21757 0.22965 Eigenvalues --- 0.23864 0.25435 0.28691 0.32696 0.35503 Eigenvalues --- 0.37006 0.37068 0.37214 0.37230 0.37234 Eigenvalues --- 0.37250 0.37277 0.37795 0.38265 0.44863 Eigenvalues --- 0.61308 0.69103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.07825088D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87710 0.12290 Iteration 1 RMS(Cart)= 0.00907116 RMS(Int)= 0.00003132 Iteration 2 RMS(Cart)= 0.00005785 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02810 0.00010 -0.00003 0.00035 0.00032 2.02842 R2 2.02759 -0.00029 0.00001 -0.00061 -0.00060 2.02699 R3 2.48794 -0.00031 -0.00026 -0.00037 -0.00063 2.48731 R4 2.03581 -0.00034 -0.00024 -0.00093 -0.00117 2.03464 R5 2.85954 0.00061 0.00046 0.00172 0.00218 2.86173 R6 2.05414 -0.00016 -0.00021 0.00023 0.00002 2.05416 R7 2.05456 -0.00028 0.00006 -0.00184 -0.00178 2.05278 R8 2.89997 0.00002 0.00040 -0.00032 0.00009 2.90006 R9 2.05422 -0.00017 -0.00012 -0.00033 -0.00045 2.05377 R10 2.05391 -0.00009 -0.00003 -0.00038 -0.00041 2.05350 R11 2.86182 -0.00054 0.00007 -0.00019 -0.00012 2.86170 R12 2.03505 -0.00002 -0.00002 -0.00027 -0.00028 2.03477 R13 2.48705 0.00040 0.00029 0.00014 0.00043 2.48748 R14 2.02846 0.00000 0.00001 -0.00011 -0.00009 2.02837 R15 2.02673 0.00010 -0.00005 -0.00011 -0.00016 2.02658 A1 2.02318 0.00011 -0.00018 0.00036 0.00017 2.02335 A2 2.11581 -0.00021 0.00037 -0.00173 -0.00136 2.11445 A3 2.14419 0.00010 -0.00019 0.00138 0.00119 2.14538 A4 2.07593 -0.00047 -0.00019 -0.00316 -0.00337 2.07256 A5 2.22014 -0.00028 0.00016 -0.00149 -0.00135 2.21880 A6 1.98708 0.00075 0.00002 0.00473 0.00473 1.99182 A7 1.89097 -0.00002 0.00009 -0.00057 -0.00048 1.89050 A8 1.88722 0.00021 -0.00027 0.00369 0.00342 1.89063 A9 2.00371 0.00002 0.00054 -0.00172 -0.00118 2.00253 A10 1.86184 -0.00001 -0.00032 0.00103 0.00072 1.86256 A11 1.90684 -0.00001 0.00021 -0.00220 -0.00198 1.90485 A12 1.90802 -0.00018 -0.00032 0.00000 -0.00032 1.90770 A13 1.90650 0.00015 0.00024 -0.00008 0.00017 1.90666 A14 1.90507 0.00034 -0.00026 0.00167 0.00141 1.90649 A15 2.00571 -0.00066 0.00015 -0.00213 -0.00198 2.00373 A16 1.86055 -0.00003 -0.00012 0.00201 0.00189 1.86244 A17 1.89022 0.00017 -0.00058 0.00130 0.00072 1.89095 A18 1.89035 0.00007 0.00054 -0.00248 -0.00194 1.88841 A19 1.99002 0.00044 -0.00013 0.00251 0.00238 1.99241 A20 2.22184 -0.00094 0.00017 -0.00342 -0.00325 2.21859 A21 2.07132 0.00050 -0.00005 0.00092 0.00086 2.07218 A22 2.11404 0.00005 0.00011 -0.00052 -0.00042 2.11361 A23 2.14627 -0.00020 0.00006 -0.00134 -0.00129 2.14498 A24 2.02287 0.00015 -0.00017 0.00189 0.00171 2.02459 D1 0.00099 0.00006 -0.00110 0.00066 -0.00043 0.00056 D2 3.13453 0.00026 0.00048 0.01210 0.01256 -3.13609 D3 -3.13733 -0.00015 -0.00147 -0.00402 -0.00548 3.14038 D4 -0.00378 0.00005 0.00011 0.00741 0.00751 0.00372 D5 2.13143 -0.00009 0.00974 -0.01579 -0.00606 2.12538 D6 -2.14013 0.00000 0.00928 -0.01294 -0.00368 -2.14381 D7 -0.00500 -0.00008 0.00902 -0.01132 -0.00231 -0.00732 D8 -1.01786 0.00010 0.01125 -0.00488 0.00639 -1.01147 D9 0.99376 0.00019 0.01079 -0.00203 0.00877 1.00253 D10 3.12889 0.00011 0.01053 -0.00041 0.01013 3.13902 D11 -1.02153 -0.00013 -0.00139 0.01353 0.01214 -1.00939 D12 1.00655 0.00010 -0.00154 0.01682 0.01528 1.02184 D13 3.13365 0.00000 -0.00093 0.01338 0.01245 -3.13709 D14 3.13380 -0.00011 -0.00206 0.01715 0.01509 -3.13429 D15 -1.12130 0.00013 -0.00221 0.02044 0.01824 -1.10306 D16 1.00580 0.00002 -0.00159 0.01700 0.01540 1.02120 D17 1.10232 0.00001 -0.00162 0.01714 0.01553 1.11785 D18 3.13040 0.00025 -0.00177 0.02044 0.01868 -3.13411 D19 -1.02569 0.00014 -0.00115 0.01700 0.01584 -1.00985 D20 -3.13339 -0.00010 0.00431 -0.01150 -0.00719 -3.14058 D21 0.00646 -0.00002 0.00568 -0.00782 -0.00214 0.00432 D22 1.01300 0.00003 0.00433 -0.01093 -0.00660 1.00640 D23 -2.13033 0.00011 0.00570 -0.00725 -0.00155 -2.13188 D24 -0.99834 -0.00006 0.00449 -0.01267 -0.00818 -1.00652 D25 2.14151 0.00002 0.00586 -0.00899 -0.00313 2.13838 D26 -3.14131 -0.00006 -0.00118 -0.00159 -0.00278 3.13910 D27 -0.00412 0.00018 -0.00012 0.00435 0.00423 0.00011 D28 -0.00153 0.00002 0.00025 0.00224 0.00248 0.00095 D29 3.13566 0.00027 0.00131 0.00818 0.00949 -3.13804 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.029684 0.001800 NO RMS Displacement 0.009066 0.001200 NO Predicted change in Energy=-1.862426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589918 -4.620258 -1.970348 2 1 0 -0.822092 -5.084629 -2.559393 3 1 0 -1.940382 -3.669455 -2.322055 4 6 0 -2.060780 -5.199907 -0.886488 5 1 0 -1.660771 -6.156159 -0.595234 6 6 0 -3.140514 -4.673794 0.035828 7 1 0 -3.944499 -5.404465 0.072341 8 1 0 -2.730707 -4.609701 1.039801 9 6 0 -3.718237 -3.309525 -0.364346 10 1 0 -2.914565 -2.579246 -0.408594 11 1 0 -4.134639 -3.376933 -1.365800 12 6 0 -4.793799 -2.779090 0.560341 13 1 0 -5.192394 -1.822090 0.269365 14 6 0 -5.264038 -3.356821 1.645601 15 1 0 -6.030661 -2.890149 2.234347 16 1 0 -4.913462 -4.307015 1.998174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073392 0.000000 3 H 1.072637 1.819236 0.000000 4 C 1.316228 2.084766 2.101816 0.000000 5 H 2.062753 2.389452 3.040361 1.076687 0.000000 6 C 2.536130 3.504146 2.829952 1.514360 2.187529 7 H 3.214282 4.096064 3.572097 2.123580 2.495218 8 H 3.219085 4.101532 3.579211 2.123142 2.491914 9 C 2.971028 4.044364 2.668884 2.567750 3.519915 10 H 2.891279 3.909133 2.408095 2.797355 3.794883 11 H 2.896022 3.913293 2.411381 2.802475 3.799723 12 C 4.478742 5.551819 4.152462 3.927220 4.749295 13 H 5.081721 6.143742 4.550142 4.748963 5.657212 14 C 5.307591 6.355957 5.185241 4.479878 5.083421 15 H 6.355544 7.411132 6.172398 5.552886 6.145673 16 H 5.185868 6.173768 5.282998 4.154073 4.552482 6 7 8 9 10 6 C 0.000000 7 H 1.087016 0.000000 8 H 1.086283 1.743823 0.000000 9 C 1.534644 2.151898 2.153439 0.000000 10 H 2.153066 3.045311 2.500879 1.086808 0.000000 11 H 2.152834 2.493048 3.045925 1.086667 1.743883 12 C 2.568728 2.802150 2.799529 1.514344 2.123744 13 H 3.520933 3.798614 3.797927 2.187965 2.494277 14 C 2.972397 2.899858 2.890410 2.536065 3.216265 15 H 4.045717 3.917669 3.908132 3.503767 4.097786 16 H 2.669958 2.419115 2.403023 2.829320 3.573976 11 12 13 14 15 11 H 0.000000 12 C 2.121774 0.000000 13 H 2.492016 1.076752 0.000000 14 C 3.216284 1.316316 2.062658 0.000000 15 H 4.097916 2.084337 2.388430 1.073366 0.000000 16 H 3.576023 2.101485 3.039974 1.072418 1.819731 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 2.611284 0.471537 0.001713 2 1 0 3.682831 0.408627 0.001217 3 1 0 2.199601 1.462025 0.000195 4 6 0 1.865591 -0.613082 0.002186 5 1 0 2.350069 -1.574609 0.002596 6 6 0 0.352824 -0.682277 -0.003735 7 1 0 0.039939 -1.243554 -0.880476 8 1 0 0.033660 -1.253577 0.863307 9 6 0 -0.352368 0.680745 -0.000800 10 1 0 -0.035034 1.246346 0.871293 11 1 0 -0.038103 1.248259 -0.872586 12 6 0 -1.865212 0.613358 -0.000523 13 1 0 -2.349133 1.575238 0.000551 14 6 0 -2.612020 -0.470598 0.002036 15 1 0 -3.683422 -0.405735 0.004263 16 1 0 -2.200998 -1.461121 0.004386 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3651140 1.6761737 1.4870886 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 217.1868231216 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) = -231.689066469 A.U. after 9 cycles Convg = 0.7374D-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 0.000029872 0.000293266 -0.000362859 2 1 0.000118490 0.000035329 0.000102045 3 1 0.000002178 -0.000080279 0.000042243 4 6 -0.000477093 -0.000392332 0.000172666 5 1 0.000063985 -0.000043536 0.000082555 6 6 -0.000161669 -0.000006980 -0.000374026 7 1 0.000262375 -0.000045647 0.000072111 8 1 0.000105404 0.000065494 0.000224891 9 6 -0.000241224 0.000188239 0.000049849 10 1 -0.000128876 0.000033927 0.000050763 11 1 0.000162070 -0.000022518 -0.000133501 12 6 0.000434979 0.000219767 0.000047941 13 1 -0.000048066 -0.000042908 -0.000182641 14 6 0.000050659 0.000014035 0.000163110 15 1 -0.000071852 -0.000099546 0.000037097 16 1 -0.000101233 -0.000116311 0.000007757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477093 RMS 0.000176355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000343193 RMS 0.000110404 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -1.15D-05 DEPred=-1.86D-05 R= 6.20D-01 SS= 1.41D+00 RLast= 5.57D-02 DXNew= 2.8541D+00 1.6699D-01 Trust test= 6.20D-01 RLast= 5.57D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00176 0.00244 0.00307 0.01262 0.01774 Eigenvalues --- 0.02660 0.02972 0.03232 0.03379 0.03832 Eigenvalues --- 0.04643 0.05217 0.05446 0.09634 0.09798 Eigenvalues --- 0.13043 0.13584 0.14817 0.15500 0.16002 Eigenvalues --- 0.16093 0.16277 0.17180 0.21979 0.22283 Eigenvalues --- 0.23135 0.25296 0.28994 0.32143 0.35532 Eigenvalues --- 0.36996 0.37065 0.37221 0.37230 0.37240 Eigenvalues --- 0.37254 0.37283 0.37723 0.38071 0.42905 Eigenvalues --- 0.60803 0.69800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.01955039D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71487 0.26482 0.02031 Iteration 1 RMS(Cart)= 0.00424903 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 0.00001 -0.00010 0.00012 0.00002 2.02844 R2 2.02699 -0.00009 0.00017 -0.00036 -0.00018 2.02681 R3 2.48731 0.00034 0.00014 0.00000 0.00013 2.48744 R4 2.03464 0.00008 0.00029 -0.00010 0.00019 2.03484 R5 2.86173 -0.00014 -0.00055 0.00002 -0.00053 2.86120 R6 2.05416 -0.00016 -0.00004 -0.00029 -0.00033 2.05383 R7 2.05278 0.00025 0.00052 0.00004 0.00056 2.05334 R8 2.90006 0.00012 0.00004 0.00028 0.00032 2.90037 R9 2.05377 -0.00007 0.00011 -0.00021 -0.00011 2.05366 R10 2.05350 0.00006 0.00011 0.00003 0.00015 2.05365 R11 2.86170 -0.00015 0.00005 -0.00046 -0.00041 2.86128 R12 2.03477 0.00003 0.00008 0.00000 0.00008 2.03484 R13 2.48748 0.00030 -0.00007 0.00045 0.00037 2.48785 R14 2.02837 0.00003 0.00003 0.00004 0.00007 2.02843 R15 2.02658 0.00007 0.00004 0.00014 0.00017 2.02675 A1 2.02335 0.00004 -0.00008 0.00052 0.00044 2.02379 A2 2.11445 -0.00003 0.00045 -0.00082 -0.00037 2.11408 A3 2.14538 -0.00001 -0.00037 0.00030 -0.00007 2.14531 A4 2.07256 0.00007 0.00093 -0.00058 0.00035 2.07291 A5 2.21880 -0.00008 0.00041 -0.00087 -0.00046 2.21834 A6 1.99182 0.00001 -0.00135 0.00146 0.00012 1.99194 A7 1.89050 -0.00020 0.00015 -0.00066 -0.00051 1.88999 A8 1.89063 0.00000 -0.00102 0.00033 -0.00069 1.88994 A9 2.00253 0.00017 0.00043 0.00016 0.00058 2.00311 A10 1.86256 -0.00001 -0.00026 -0.00020 -0.00046 1.86210 A11 1.90485 0.00016 0.00060 0.00107 0.00167 1.90653 A12 1.90770 -0.00013 0.00004 -0.00072 -0.00069 1.90702 A13 1.90666 0.00012 -0.00001 0.00021 0.00020 1.90687 A14 1.90649 -0.00004 -0.00045 0.00050 0.00005 1.90654 A15 2.00373 -0.00014 0.00059 -0.00090 -0.00031 2.00342 A16 1.86244 -0.00005 -0.00056 0.00000 -0.00056 1.86188 A17 1.89095 -0.00006 -0.00030 -0.00045 -0.00076 1.89019 A18 1.88841 0.00018 0.00064 0.00070 0.00135 1.88976 A19 1.99241 -0.00009 -0.00070 0.00015 -0.00055 1.99185 A20 2.21859 -0.00005 0.00096 -0.00105 -0.00010 2.21849 A21 2.07218 0.00014 -0.00025 0.00091 0.00065 2.07284 A22 2.11361 0.00009 0.00014 0.00033 0.00047 2.11408 A23 2.14498 0.00002 0.00038 -0.00021 0.00017 2.14515 A24 2.02459 -0.00011 -0.00052 -0.00011 -0.00063 2.02396 D1 0.00056 -0.00008 -0.00006 -0.00088 -0.00094 -0.00038 D2 -3.13609 -0.00019 -0.00350 -0.00147 -0.00497 -3.14106 D3 3.14038 0.00005 0.00132 0.00056 0.00187 -3.14093 D4 0.00372 -0.00007 -0.00212 -0.00004 -0.00215 0.00157 D5 2.12538 0.00016 0.00334 0.00413 0.00747 2.13285 D6 -2.14381 0.00004 0.00258 0.00372 0.00631 -2.13750 D7 -0.00732 -0.00002 0.00215 0.00314 0.00529 -0.00203 D8 -1.01147 0.00005 0.00004 0.00357 0.00360 -1.00787 D9 1.00253 -0.00007 -0.00072 0.00316 0.00244 1.00496 D10 3.13902 -0.00013 -0.00115 0.00257 0.00142 3.14044 D11 -1.00939 -0.00006 -0.00369 -0.00324 -0.00693 -1.01632 D12 1.02184 -0.00008 -0.00461 -0.00284 -0.00746 1.01438 D13 -3.13709 0.00003 -0.00370 -0.00218 -0.00588 3.14022 D14 -3.13429 -0.00004 -0.00464 -0.00330 -0.00794 3.14095 D15 -1.10306 -0.00006 -0.00556 -0.00290 -0.00847 -1.11153 D16 1.02120 0.00004 -0.00466 -0.00224 -0.00689 1.01431 D17 1.11785 -0.00005 -0.00469 -0.00325 -0.00795 1.10990 D18 -3.13411 -0.00007 -0.00562 -0.00286 -0.00848 3.14060 D19 -1.00985 0.00004 -0.00471 -0.00219 -0.00690 -1.01675 D20 -3.14058 0.00005 0.00276 -0.00142 0.00134 -3.13924 D21 0.00432 -0.00006 0.00155 -0.00433 -0.00278 0.00155 D22 1.00640 0.00004 0.00260 -0.00073 0.00186 1.00826 D23 -2.13188 -0.00006 0.00138 -0.00364 -0.00225 -2.13414 D24 -1.00652 0.00004 0.00307 -0.00086 0.00221 -1.00431 D25 2.13838 -0.00007 0.00186 -0.00377 -0.00190 2.13648 D26 3.13910 0.00012 0.00060 0.00268 0.00328 -3.14080 D27 0.00011 -0.00005 -0.00123 0.00196 0.00073 0.00085 D28 0.00095 0.00001 -0.00067 -0.00034 -0.00100 -0.00005 D29 -3.13804 -0.00016 -0.00249 -0.00106 -0.00355 -3.14159 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.015135 0.001800 NO RMS Displacement 0.004249 0.001200 NO Predicted change in Energy=-3.941263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592395 -4.621919 -1.971929 2 1 0 -0.824754 -5.086792 -2.560840 3 1 0 -1.941059 -3.670040 -2.322217 4 6 0 -2.063112 -5.201374 -0.887817 5 1 0 -1.663977 -6.158140 -0.596672 6 6 0 -3.138244 -4.671742 0.037396 7 1 0 -3.941569 -5.402524 0.080350 8 1 0 -2.723205 -4.604965 1.039364 9 6 0 -3.716492 -3.307607 -0.363123 10 1 0 -2.913570 -2.576480 -0.405540 11 1 0 -4.130555 -3.374628 -1.365656 12 6 0 -4.793019 -2.778439 0.560807 13 1 0 -5.192705 -1.822197 0.268685 14 6 0 -5.265665 -3.358475 1.644029 15 1 0 -6.035006 -2.894321 2.231283 16 1 0 -4.916129 -4.309593 1.995422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073404 0.000000 3 H 1.072540 1.819413 0.000000 4 C 1.316298 2.084626 2.101757 0.000000 5 H 2.063112 2.389569 3.040547 1.076790 0.000000 6 C 2.535649 3.503617 2.829210 1.514080 2.187438 7 H 3.215558 4.097574 3.574335 2.122831 2.493339 8 H 3.216660 4.098505 3.575761 2.122605 2.492174 9 C 2.971104 4.044453 2.668626 2.568135 3.520355 10 H 2.895324 3.912817 2.411494 2.801060 3.798198 11 H 2.892327 3.910025 2.407524 2.799938 3.797800 12 C 4.478523 5.551604 4.152163 3.927024 4.749005 13 H 5.081440 6.143516 4.549780 4.748757 5.656958 14 C 5.307010 6.355289 5.184707 4.479159 5.082423 15 H 6.355184 7.410674 6.172236 5.552226 6.144570 16 H 5.185039 6.172756 5.282242 4.153077 4.551107 6 7 8 9 10 6 C 0.000000 7 H 1.086839 0.000000 8 H 1.086580 1.743622 0.000000 9 C 1.534812 2.153138 2.153306 0.000000 10 H 2.153321 3.046210 2.497746 1.086752 0.000000 11 H 2.153077 2.497801 3.046060 1.086744 1.743535 12 C 2.568431 2.800291 2.801668 1.514126 2.122956 13 H 3.520542 3.797309 3.799497 2.187426 2.493588 14 C 2.971845 2.894211 2.895421 2.535978 3.216302 15 H 4.045194 3.911530 3.913438 3.503891 4.098441 16 H 2.669437 2.410760 2.410437 2.829459 3.574709 11 12 13 14 15 11 H 0.000000 12 C 2.122630 0.000000 13 H 2.491842 1.076793 0.000000 14 C 3.216666 1.316513 2.063261 0.000000 15 H 4.098243 2.084814 2.389709 1.073401 0.000000 16 H 3.576050 2.101835 3.040601 1.072510 1.819481 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 2.611103 0.471335 -0.001184 2 1 0 3.682637 0.408001 -0.001665 3 1 0 2.199414 1.461716 -0.001016 4 6 0 1.865341 -0.613321 0.000263 5 1 0 2.349502 -1.575124 0.000606 6 6 0 0.352809 -0.681758 0.000457 7 1 0 0.036904 -1.247682 -0.871984 8 1 0 0.037335 -1.249364 0.871637 9 6 0 -0.352567 0.681361 0.001578 10 1 0 -0.037397 1.247263 0.874191 11 1 0 -0.035973 1.249054 -0.869343 12 6 0 -1.865166 0.613396 -0.000120 13 1 0 -2.348946 1.575393 -0.001625 14 6 0 -2.611559 -0.471087 -0.000777 15 1 0 -3.683058 -0.407245 -0.002722 16 1 0 -2.200188 -1.461566 0.000621 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613197 1.6765371 1.4872980 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 217.1902218214 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) = -231.689070366 A.U. after 9 cycles Convg = 0.2622D-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 0.000192202 0.000148413 -0.000172276 2 1 0.000001302 0.000009080 -0.000019462 3 1 -0.000025942 -0.000044330 -0.000013860 4 6 -0.000153378 -0.000146482 0.000151830 5 1 -0.000004710 0.000001131 0.000003022 6 6 -0.000031311 -0.000021638 -0.000110215 7 1 0.000049123 0.000045777 0.000010630 8 1 0.000000136 0.000036555 0.000108437 9 6 -0.000048265 0.000017688 0.000045269 10 1 0.000011798 -0.000021796 0.000006381 11 1 0.000005500 -0.000010064 0.000005564 12 6 -0.000037307 -0.000040681 -0.000022291 13 1 0.000017290 0.000005685 0.000010583 14 6 0.000026370 0.000032811 -0.000023834 15 1 0.000010529 -0.000005655 0.000024026 16 1 -0.000013338 -0.000006496 -0.000003805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192202 RMS 0.000065210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279069 RMS 0.000042527 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -3.90D-06 DEPred=-3.94D-06 R= 9.89D-01 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.8541D+00 8.1805D-02 Trust test= 9.89D-01 RLast= 2.73D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00181 0.00234 0.00323 0.01333 0.01758 Eigenvalues --- 0.02690 0.03047 0.03265 0.03436 0.03722 Eigenvalues --- 0.04660 0.05206 0.05468 0.09735 0.09844 Eigenvalues --- 0.13068 0.13563 0.14801 0.15593 0.16002 Eigenvalues --- 0.16100 0.16202 0.17144 0.21900 0.22476 Eigenvalues --- 0.23938 0.25235 0.29002 0.32993 0.35447 Eigenvalues --- 0.36876 0.37034 0.37148 0.37225 0.37233 Eigenvalues --- 0.37248 0.37330 0.37481 0.37830 0.43707 Eigenvalues --- 0.59096 0.69329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.18619975D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92466 0.03892 0.02634 0.01008 Iteration 1 RMS(Cart)= 0.00169646 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 0.00001 -0.00002 0.00005 0.00003 2.02847 R2 2.02681 -0.00003 0.00004 -0.00013 -0.00009 2.02672 R3 2.48744 0.00028 -0.00001 0.00046 0.00045 2.48789 R4 2.03484 0.00000 0.00001 0.00002 0.00003 2.03487 R5 2.86120 0.00005 0.00000 0.00006 0.00006 2.86126 R6 2.05383 -0.00007 0.00001 -0.00020 -0.00019 2.05364 R7 2.05334 0.00010 0.00003 0.00029 0.00032 2.05366 R8 2.90037 -0.00003 0.00001 -0.00004 -0.00004 2.90034 R9 2.05366 -0.00001 0.00001 -0.00004 -0.00002 2.05364 R10 2.05365 -0.00001 0.00000 0.00002 0.00002 2.05367 R11 2.86128 -0.00002 0.00004 -0.00007 -0.00003 2.86126 R12 2.03484 0.00000 0.00000 -0.00001 0.00000 2.03484 R13 2.48785 -0.00002 -0.00002 -0.00004 -0.00006 2.48778 R14 2.02843 0.00000 0.00000 0.00002 0.00002 2.02845 R15 2.02675 0.00000 -0.00001 0.00002 0.00001 2.02676 A1 2.02379 -0.00001 -0.00005 0.00006 0.00000 2.02379 A2 2.11408 0.00003 0.00011 -0.00007 0.00003 2.11412 A3 2.14531 -0.00002 -0.00005 0.00002 -0.00004 2.14528 A4 2.07291 -0.00002 0.00008 -0.00010 -0.00002 2.07290 A5 2.21834 0.00005 0.00010 0.00009 0.00019 2.21852 A6 1.99194 -0.00003 -0.00018 0.00001 -0.00017 1.99176 A7 1.88999 -0.00002 0.00006 -0.00011 -0.00005 1.88994 A8 1.88994 0.00001 -0.00009 0.00016 0.00006 1.89001 A9 2.00311 0.00007 0.00004 0.00037 0.00041 2.00352 A10 1.86210 0.00001 -0.00002 -0.00015 -0.00017 1.86194 A11 1.90653 -0.00002 -0.00004 0.00007 0.00003 1.90656 A12 1.90702 -0.00006 0.00004 -0.00037 -0.00033 1.90669 A13 1.90687 -0.00002 0.00000 -0.00032 -0.00032 1.90655 A14 1.90654 0.00000 -0.00008 0.00017 0.00010 1.90664 A15 2.00342 -0.00001 0.00011 -0.00008 0.00003 2.00345 A16 1.86188 0.00001 -0.00004 0.00005 0.00002 1.86189 A17 1.89019 0.00001 -0.00002 -0.00016 -0.00017 1.89002 A18 1.88976 0.00001 0.00001 0.00034 0.00035 1.89011 A19 1.99185 0.00001 -0.00006 -0.00004 -0.00010 1.99175 A20 2.21849 -0.00002 0.00014 -0.00010 0.00004 2.21854 A21 2.07284 0.00001 -0.00008 0.00014 0.00006 2.07290 A22 2.11408 0.00002 -0.00001 0.00018 0.00017 2.11424 A23 2.14515 -0.00001 0.00004 -0.00002 0.00002 2.14516 A24 2.02396 -0.00002 -0.00003 -0.00015 -0.00018 2.02378 D1 -0.00038 0.00001 0.00000 0.00075 0.00075 0.00037 D2 -3.14106 0.00000 -0.00004 -0.00094 -0.00098 3.14114 D3 -3.14093 -0.00003 -0.00006 0.00003 -0.00003 -3.14096 D4 0.00157 -0.00005 -0.00010 -0.00166 -0.00176 -0.00019 D5 2.13285 0.00002 0.00046 0.00231 0.00276 2.13562 D6 -2.13750 0.00002 0.00042 0.00216 0.00258 -2.13493 D7 -0.00203 0.00000 0.00043 0.00205 0.00248 0.00045 D8 -1.00787 0.00000 0.00042 0.00069 0.00110 -1.00676 D9 1.00496 0.00000 0.00038 0.00053 0.00091 1.00588 D10 3.14044 -0.00001 0.00039 0.00043 0.00082 3.14126 D11 -1.01632 0.00000 -0.00003 0.00123 0.00120 -1.01512 D12 1.01438 0.00000 -0.00012 0.00122 0.00110 1.01548 D13 3.14022 0.00001 -0.00009 0.00174 0.00165 -3.14132 D14 3.14095 -0.00001 -0.00012 0.00107 0.00095 -3.14128 D15 -1.11153 -0.00002 -0.00021 0.00106 0.00085 -1.11068 D16 1.01431 0.00000 -0.00017 0.00158 0.00140 1.01571 D17 1.10990 0.00002 -0.00010 0.00142 0.00132 1.11122 D18 3.14060 0.00002 -0.00019 0.00140 0.00122 -3.14137 D19 -1.01675 0.00003 -0.00015 0.00192 0.00177 -1.01498 D20 -3.13924 -0.00003 0.00051 -0.00335 -0.00283 3.14111 D21 0.00155 0.00000 0.00075 -0.00234 -0.00159 -0.00004 D22 1.00826 0.00000 0.00045 -0.00276 -0.00231 1.00596 D23 -2.13414 0.00002 0.00069 -0.00175 -0.00106 -2.13520 D24 -1.00431 -0.00002 0.00050 -0.00292 -0.00242 -1.00673 D25 2.13648 0.00000 0.00074 -0.00191 -0.00118 2.13530 D26 -3.14080 -0.00003 -0.00024 -0.00088 -0.00112 3.14126 D27 0.00085 -0.00002 -0.00022 -0.00076 -0.00098 -0.00013 D28 -0.00005 0.00000 0.00001 0.00017 0.00018 0.00012 D29 -3.14159 0.00000 0.00003 0.00029 0.00032 -3.14127 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005018 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-3.582090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590838 -4.621448 -1.971360 2 1 0 -0.822505 -5.086181 -2.559506 3 1 0 -1.939099 -3.669535 -2.321810 4 6 0 -2.063469 -5.201603 -0.888167 5 1 0 -1.664639 -6.158431 -0.596751 6 6 0 -3.138921 -4.671886 0.036677 7 1 0 -3.941718 -5.403067 0.080156 8 1 0 -2.723964 -4.604259 1.038807 9 6 0 -3.718062 -3.308242 -0.364141 10 1 0 -2.915204 -2.577144 -0.407927 11 1 0 -4.133210 -3.375984 -1.366187 12 6 0 -4.793242 -2.778441 0.560973 13 1 0 -5.191549 -1.821261 0.270051 14 6 0 -5.265283 -3.358291 1.644517 15 1 0 -6.032959 -2.893294 2.233295 16 1 0 -4.916793 -4.310167 1.994915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073420 0.000000 3 H 1.072493 1.819387 0.000000 4 C 1.316535 2.084872 2.101912 0.000000 5 H 2.063326 2.389837 3.040685 1.076805 0.000000 6 C 2.536004 3.503940 2.829619 1.514111 2.187362 7 H 3.216564 4.098503 3.575620 2.122747 2.492763 8 H 3.216422 4.098250 3.575397 2.122805 2.492523 9 C 2.971994 4.045362 2.669777 2.568482 3.520545 10 H 2.894382 3.912027 2.410197 2.800691 3.798050 11 H 2.895008 3.912743 2.411122 2.800931 3.798406 12 C 4.479372 5.552460 4.153386 3.927261 4.748980 13 H 5.082331 6.144481 4.551076 4.749007 5.656985 14 C 5.307699 6.355918 5.185761 4.479274 5.082194 15 H 6.355948 7.411379 6.173429 5.552357 6.144306 16 H 5.185577 6.173180 5.283104 4.153105 4.550749 6 7 8 9 10 6 C 0.000000 7 H 1.086738 0.000000 8 H 1.086750 1.743569 0.000000 9 C 1.534792 2.153071 2.153173 0.000000 10 H 2.153060 3.045947 2.497760 1.086739 0.000000 11 H 2.153138 2.497527 3.046084 1.086754 1.743545 12 C 2.568424 2.800882 2.800687 1.514112 2.122808 13 H 3.520484 3.798351 3.798030 2.187344 2.492540 14 C 2.971884 2.894850 2.894412 2.535962 3.216455 15 H 4.045242 3.912577 3.911988 3.503941 4.098341 16 H 2.669525 2.410706 2.410214 2.829480 3.575384 11 12 13 14 15 11 H 0.000000 12 C 2.122886 0.000000 13 H 2.492894 1.076790 0.000000 14 C 3.216557 1.316479 2.063263 0.000000 15 H 4.098574 2.084886 2.389885 1.073410 0.000000 16 H 3.575431 2.101818 3.040608 1.072516 1.819390 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 2.611715 0.471161 0.000289 2 1 0 3.683240 0.407406 0.000715 3 1 0 2.200431 1.461659 0.000485 4 6 0 1.865357 -0.613373 -0.000148 5 1 0 2.349130 -1.575388 0.000272 6 6 0 0.352777 -0.681450 -0.000222 7 1 0 0.037015 -1.248207 -0.872047 8 1 0 0.036861 -1.248273 0.871521 9 6 0 -0.352824 0.681530 -0.000351 10 1 0 -0.036807 1.248400 0.871310 11 1 0 -0.037049 1.248221 -0.872234 12 6 0 -1.865400 0.613344 -0.000048 13 1 0 -2.349225 1.575316 0.000331 14 6 0 -2.611660 -0.471189 0.000260 15 1 0 -3.683187 -0.407635 0.000762 16 1 0 -2.200197 -1.461637 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3621937 1.6761635 1.4870176 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 217.1789043447 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) = -231.689070614 A.U. after 8 cycles Convg = 0.7190D-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 0.000006015 -0.000051388 0.000044474 2 1 -0.000010608 0.000004981 -0.000002872 3 1 -0.000025830 0.000006566 -0.000001795 4 6 0.000059904 0.000066742 0.000008534 5 1 -0.000024210 -0.000002234 -0.000029493 6 6 -0.000021784 -0.000030516 -0.000017401 7 1 -0.000010101 0.000000553 0.000013508 8 1 -0.000005522 0.000008842 -0.000007018 9 6 0.000011962 -0.000006615 -0.000006213 10 1 -0.000000408 0.000006155 0.000001843 11 1 0.000002923 -0.000005669 0.000007337 12 6 0.000038405 0.000031531 -0.000013487 13 1 -0.000016149 -0.000010232 -0.000003737 14 6 0.000000855 -0.000012000 0.000022577 15 1 -0.000002578 -0.000002478 -0.000007600 16 1 -0.000002875 -0.000004238 -0.000008657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066742 RMS 0.000021144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061230 RMS 0.000014573 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -2.47D-07 DEPred=-3.58D-07 R= 6.91D-01 Trust test= 6.91D-01 RLast= 8.41D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00179 0.00229 0.00334 0.01600 0.01901 Eigenvalues --- 0.02717 0.02842 0.03169 0.03409 0.03780 Eigenvalues --- 0.04656 0.05218 0.05445 0.09664 0.09852 Eigenvalues --- 0.13076 0.13545 0.14783 0.15692 0.15969 Eigenvalues --- 0.16095 0.16243 0.17119 0.22107 0.22355 Eigenvalues --- 0.24282 0.25443 0.29108 0.33029 0.35412 Eigenvalues --- 0.36384 0.37041 0.37217 0.37226 0.37234 Eigenvalues --- 0.37275 0.37314 0.37443 0.37964 0.43830 Eigenvalues --- 0.60869 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.35177706D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78335 0.24899 -0.01841 -0.01682 0.00288 Iteration 1 RMS(Cart)= 0.00066912 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 -0.00001 0.00000 -0.00001 -0.00001 2.02846 R2 2.02672 0.00001 0.00001 0.00001 0.00002 2.02674 R3 2.48789 -0.00006 -0.00011 0.00008 -0.00003 2.48786 R4 2.03487 -0.00001 -0.00002 -0.00001 -0.00003 2.03483 R5 2.86126 -0.00002 0.00001 -0.00003 -0.00002 2.86123 R6 2.05364 0.00001 0.00003 -0.00004 -0.00001 2.05363 R7 2.05366 -0.00001 -0.00007 0.00010 0.00002 2.05368 R8 2.90034 -0.00001 0.00003 -0.00008 -0.00005 2.90029 R9 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R10 2.05367 -0.00001 -0.00001 -0.00001 -0.00002 2.05365 R11 2.86126 -0.00002 -0.00001 -0.00002 -0.00003 2.86123 R12 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R13 2.48778 0.00002 0.00004 -0.00002 0.00002 2.48780 R14 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02845 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A1 2.02379 0.00001 0.00001 0.00001 0.00002 2.02381 A2 2.11412 0.00002 -0.00003 0.00013 0.00010 2.11422 A3 2.14528 -0.00002 0.00002 -0.00014 -0.00012 2.14515 A4 2.07290 0.00000 -0.00004 0.00002 -0.00002 2.07288 A5 2.21852 -0.00002 -0.00007 -0.00001 -0.00008 2.21844 A6 1.99176 0.00002 0.00011 -0.00001 0.00010 1.99186 A7 1.88994 0.00002 -0.00001 0.00014 0.00013 1.89007 A8 1.89001 0.00002 0.00000 0.00009 0.00010 1.89010 A9 2.00352 -0.00004 -0.00007 -0.00004 -0.00012 2.00340 A10 1.86194 -0.00001 0.00002 -0.00003 -0.00001 1.86193 A11 1.90656 0.00001 0.00002 0.00000 0.00002 1.90658 A12 1.90669 0.00000 0.00004 -0.00015 -0.00011 1.90657 A13 1.90655 0.00001 0.00008 -0.00005 0.00003 1.90658 A14 1.90664 0.00000 -0.00001 -0.00004 -0.00005 1.90659 A15 2.00345 -0.00002 -0.00004 -0.00001 -0.00005 2.00340 A16 1.86189 0.00000 0.00000 0.00003 0.00003 1.86193 A17 1.89002 0.00000 0.00001 0.00003 0.00004 1.89005 A18 1.89011 0.00001 -0.00005 0.00005 0.00000 1.89011 A19 1.99175 0.00002 0.00003 0.00005 0.00009 1.99184 A20 2.21854 -0.00003 -0.00005 -0.00003 -0.00009 2.21845 A21 2.07290 0.00001 0.00002 -0.00002 0.00000 2.07290 A22 2.11424 0.00000 -0.00002 0.00004 0.00001 2.11426 A23 2.14516 0.00000 -0.00001 -0.00001 -0.00003 2.14514 A24 2.02378 0.00001 0.00004 -0.00003 0.00001 2.02379 D1 0.00037 -0.00001 -0.00022 -0.00009 -0.00031 0.00006 D2 3.14114 0.00002 0.00024 0.00050 0.00074 -3.14131 D3 -3.14096 -0.00002 -0.00004 -0.00091 -0.00095 3.14127 D4 -0.00019 0.00000 0.00042 -0.00032 0.00010 -0.00009 D5 2.13562 -0.00002 -0.00021 -0.00012 -0.00033 2.13529 D6 -2.13493 0.00000 -0.00019 -0.00003 -0.00022 -2.13515 D7 0.00045 -0.00002 -0.00019 -0.00019 -0.00037 0.00008 D8 -1.00676 0.00001 0.00023 0.00045 0.00068 -1.00609 D9 1.00588 0.00002 0.00026 0.00053 0.00079 1.00666 D10 3.14126 0.00001 0.00026 0.00038 0.00063 -3.14130 D11 -1.01512 0.00000 -0.00035 -0.00020 -0.00054 -1.01566 D12 1.01548 0.00001 -0.00030 -0.00021 -0.00051 1.01497 D13 -3.14132 0.00000 -0.00040 -0.00019 -0.00058 3.14129 D14 -3.14128 -0.00001 -0.00030 -0.00034 -0.00064 3.14126 D15 -1.11068 0.00000 -0.00026 -0.00036 -0.00061 -1.11129 D16 1.01571 -0.00001 -0.00035 -0.00033 -0.00068 1.01503 D17 1.11122 0.00000 -0.00036 -0.00022 -0.00058 1.11063 D18 -3.14137 0.00000 -0.00032 -0.00024 -0.00055 3.14126 D19 -1.01498 0.00000 -0.00041 -0.00021 -0.00062 -1.01560 D20 3.14111 0.00001 0.00066 -0.00032 0.00034 3.14145 D21 -0.00004 0.00000 0.00036 -0.00058 -0.00022 -0.00026 D22 1.00596 0.00001 0.00057 -0.00027 0.00030 1.00626 D23 -2.13520 -0.00001 0.00027 -0.00052 -0.00025 -2.13545 D24 -1.00673 0.00000 0.00059 -0.00035 0.00024 -1.00649 D25 2.13530 -0.00001 0.00029 -0.00060 -0.00031 2.13499 D26 3.14126 0.00001 0.00028 0.00012 0.00041 -3.14152 D27 -0.00013 0.00000 0.00029 -0.00030 -0.00001 -0.00014 D28 0.00012 0.00000 -0.00003 -0.00014 -0.00017 -0.00005 D29 -3.14127 -0.00001 -0.00002 -0.00056 -0.00058 3.14134 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-6.774655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591211 -4.621548 -1.971455 2 1 0 -0.823484 -5.086508 -2.560202 3 1 0 -1.939839 -3.669756 -2.321898 4 6 0 -2.063293 -5.201486 -0.887926 5 1 0 -1.664832 -6.158581 -0.596949 6 6 0 -3.138506 -4.671637 0.037102 7 1 0 -3.941381 -5.402702 0.080936 8 1 0 -2.723370 -4.603767 1.039153 9 6 0 -3.717536 -3.308010 -0.363837 10 1 0 -2.914698 -2.576869 -0.407343 11 1 0 -4.132371 -3.375778 -1.366001 12 6 0 -4.793042 -2.778356 0.560958 13 1 0 -5.191590 -1.821327 0.269882 14 6 0 -5.265503 -3.358525 1.644158 15 1 0 -6.033640 -2.893864 2.232596 16 1 0 -4.917159 -4.310520 1.994369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073413 0.000000 3 H 1.072502 1.819402 0.000000 4 C 1.316520 2.084911 2.101836 0.000000 5 H 2.063287 2.389888 3.040613 1.076787 0.000000 6 C 2.535928 3.503917 2.829390 1.514100 2.187405 7 H 3.216490 4.098398 3.575317 2.122827 2.492701 8 H 3.216498 4.098531 3.575327 2.122876 2.492946 9 C 2.971713 4.045073 2.669283 2.568354 3.520468 10 H 2.894612 3.912322 2.410451 2.800797 3.798260 11 H 2.894134 3.911706 2.409846 2.800508 3.797918 12 C 4.479084 5.552171 4.152857 3.927131 4.748934 13 H 5.082082 6.144195 4.550593 4.748919 5.656960 14 C 5.307382 6.355635 5.185220 4.479074 5.082097 15 H 6.355636 7.411094 6.172895 5.552155 6.144199 16 H 5.185213 6.172880 5.282535 4.152830 4.550593 6 7 8 9 10 6 C 0.000000 7 H 1.086732 0.000000 8 H 1.086762 1.743568 0.000000 9 C 1.534766 2.153060 2.153076 0.000000 10 H 2.153061 3.045953 2.497453 1.086742 0.000000 11 H 2.153071 2.497704 3.045982 1.086744 1.743562 12 C 2.568351 2.800526 2.800775 1.514098 2.122824 13 H 3.520455 3.798022 3.798139 2.187386 2.492732 14 C 2.971701 2.894067 2.894668 2.535901 3.216508 15 H 4.045055 3.911707 3.912283 3.503900 4.098483 16 H 2.669252 2.409612 2.410632 2.829357 3.575419 11 12 13 14 15 11 H 0.000000 12 C 2.122868 0.000000 13 H 2.492865 1.076786 0.000000 14 C 3.216417 1.316487 2.063268 0.000000 15 H 4.098410 2.084898 2.389902 1.073407 0.000000 16 H 3.575154 2.101809 3.040601 1.072514 1.819394 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 2.611529 0.471192 -0.000211 2 1 0 3.683060 0.407659 -0.000658 3 1 0 2.200015 1.461605 -0.000322 4 6 0 1.865293 -0.613408 0.000035 5 1 0 2.349174 -1.575348 -0.000167 6 6 0 0.352725 -0.681517 0.000312 7 1 0 0.036649 -1.248398 -0.871312 8 1 0 0.036908 -1.248107 0.872256 9 6 0 -0.352732 0.681508 0.000189 10 1 0 -0.036904 1.248255 0.872002 11 1 0 -0.036673 1.248230 -0.871560 12 6 0 -1.865297 0.613398 0.000043 13 1 0 -2.349156 1.575349 0.000101 14 6 0 -2.611522 -0.471170 -0.000262 15 1 0 -3.683049 -0.407669 -0.000408 16 1 0 -2.199997 -1.461591 -0.000569 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617325 1.6763537 1.4871597 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 217.1842954042 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) = -231.689070655 A.U. after 8 cycles Convg = 0.2496D-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 -0.000022840 -0.000035987 0.000011275 2 1 0.000003915 0.000007560 0.000009298 3 1 0.000006020 0.000012639 0.000006171 4 6 -0.000002587 0.000008190 -0.000028889 5 1 0.000007834 0.000006406 0.000004806 6 6 0.000014050 -0.000000171 0.000016830 7 1 -0.000001231 -0.000007733 -0.000002353 8 1 -0.000005059 -0.000003654 -0.000011429 9 6 0.000004307 0.000008609 -0.000002059 10 1 -0.000000228 0.000000838 -0.000002972 11 1 -0.000005112 0.000003055 0.000004299 12 6 -0.000000843 0.000002758 -0.000019690 13 1 0.000004432 0.000003384 0.000006877 14 6 -0.000013734 -0.000014665 0.000003406 15 1 0.000002638 0.000002778 -0.000000950 16 1 0.000008438 0.000005993 0.000005381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035987 RMS 0.000010498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033593 RMS 0.000006379 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -4.09D-08 DEPred=-6.77D-08 R= 6.04D-01 Trust test= 6.04D-01 RLast= 2.77D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00181 0.00235 0.00352 0.01655 0.02065 Eigenvalues --- 0.02715 0.03027 0.03415 0.03778 0.03878 Eigenvalues --- 0.04888 0.05221 0.05437 0.09761 0.09847 Eigenvalues --- 0.13122 0.13462 0.14805 0.15686 0.15946 Eigenvalues --- 0.16097 0.16262 0.16655 0.21943 0.22299 Eigenvalues --- 0.24016 0.25372 0.29280 0.32813 0.35533 Eigenvalues --- 0.36300 0.37039 0.37221 0.37228 0.37235 Eigenvalues --- 0.37267 0.37347 0.37451 0.37820 0.42799 Eigenvalues --- 0.62412 0.69456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.94118665D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.60430 0.31145 0.09278 -0.00061 -0.00792 Iteration 1 RMS(Cart)= 0.00034901 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02846 -0.00001 0.00001 -0.00002 -0.00001 2.02845 R2 2.02674 0.00001 -0.00001 0.00002 0.00001 2.02675 R3 2.48786 -0.00003 -0.00003 -0.00002 -0.00005 2.48781 R4 2.03483 0.00000 0.00000 -0.00001 -0.00001 2.03482 R5 2.86123 -0.00001 0.00002 -0.00002 0.00000 2.86123 R6 2.05363 0.00001 0.00002 0.00000 0.00002 2.05364 R7 2.05368 -0.00001 -0.00004 0.00001 -0.00004 2.05364 R8 2.90029 0.00001 0.00003 0.00000 0.00003 2.90032 R9 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R10 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R11 2.86123 0.00000 0.00001 -0.00001 0.00000 2.86123 R12 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R13 2.48780 0.00001 0.00001 0.00001 0.00002 2.48782 R14 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 -0.00001 0.00000 2.02675 A1 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A2 2.11422 0.00000 -0.00006 0.00007 0.00001 2.11423 A3 2.14515 0.00000 0.00006 -0.00007 -0.00001 2.14514 A4 2.07288 0.00000 -0.00002 0.00000 -0.00001 2.07287 A5 2.21844 0.00000 0.00000 0.00000 0.00000 2.21844 A6 1.99186 0.00000 0.00001 0.00000 0.00001 1.99188 A7 1.89007 0.00000 -0.00005 0.00007 0.00001 1.89008 A8 1.89010 0.00000 -0.00002 0.00000 -0.00002 1.89008 A9 2.00340 0.00000 0.00001 -0.00002 -0.00002 2.00338 A10 1.86193 0.00000 0.00002 -0.00002 0.00000 1.86193 A11 1.90658 0.00000 -0.00001 0.00003 0.00002 1.90660 A12 1.90657 0.00000 0.00006 -0.00006 0.00001 1.90658 A13 1.90658 0.00000 0.00002 0.00001 0.00003 1.90661 A14 1.90659 0.00000 0.00002 -0.00002 0.00000 1.90659 A15 2.00340 0.00000 0.00000 0.00000 -0.00001 2.00339 A16 1.86193 0.00000 -0.00001 0.00001 0.00001 1.86194 A17 1.89005 0.00000 0.00000 0.00001 0.00001 1.89006 A18 1.89011 0.00000 -0.00003 -0.00001 -0.00005 1.89007 A19 1.99184 0.00000 -0.00001 0.00004 0.00003 1.99187 A20 2.21845 0.00000 0.00000 -0.00002 -0.00001 2.21844 A21 2.07290 0.00000 0.00001 -0.00002 -0.00001 2.07288 A22 2.11426 0.00000 -0.00002 0.00000 -0.00002 2.11424 A23 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A24 2.02379 0.00000 0.00002 0.00000 0.00002 2.02381 D1 0.00006 -0.00001 0.00005 -0.00012 -0.00007 -0.00002 D2 -3.14131 -0.00001 -0.00015 -0.00017 -0.00032 3.14156 D3 3.14127 0.00002 0.00035 0.00000 0.00035 -3.14156 D4 -0.00009 0.00001 0.00015 -0.00004 0.00011 0.00002 D5 2.13529 0.00001 -0.00009 0.00009 0.00001 2.13529 D6 -2.13515 0.00000 -0.00010 0.00011 0.00000 -2.13515 D7 0.00008 0.00000 -0.00003 0.00002 -0.00002 0.00006 D8 -1.00609 0.00000 -0.00028 0.00005 -0.00023 -1.00631 D9 1.00666 0.00000 -0.00030 0.00007 -0.00023 1.00643 D10 -3.14130 0.00000 -0.00023 -0.00002 -0.00025 -3.14154 D11 -1.01566 0.00000 0.00015 0.00021 0.00036 -1.01530 D12 1.01497 0.00000 0.00017 0.00023 0.00039 1.01536 D13 3.14129 0.00000 0.00014 0.00019 0.00033 -3.14157 D14 3.14126 0.00000 0.00023 0.00012 0.00034 -3.14158 D15 -1.11129 0.00000 0.00024 0.00013 0.00037 -1.11092 D16 1.01503 0.00000 0.00021 0.00010 0.00031 1.01534 D17 1.11063 0.00000 0.00018 0.00015 0.00033 1.11096 D18 3.14126 0.00000 0.00019 0.00017 0.00036 -3.14156 D19 -1.01560 0.00000 0.00016 0.00013 0.00030 -1.01531 D20 3.14145 0.00000 0.00006 0.00012 0.00018 -3.14156 D21 -0.00026 0.00000 0.00018 0.00008 0.00026 0.00000 D22 1.00626 0.00000 0.00004 0.00010 0.00014 1.00640 D23 -2.13545 0.00000 0.00016 0.00006 0.00022 -2.13523 D24 -1.00649 0.00000 0.00006 0.00008 0.00015 -1.00634 D25 2.13499 0.00000 0.00018 0.00005 0.00023 2.13521 D26 -3.14152 0.00000 -0.00006 0.00000 -0.00006 -3.14158 D27 -0.00014 0.00001 0.00012 0.00001 0.00014 0.00000 D28 -0.00005 0.00000 0.00006 -0.00004 0.00003 -0.00002 D29 3.14134 0.00001 0.00025 -0.00003 0.00022 3.14156 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.449445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0725 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.956 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1359 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9081 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7673 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1073 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1253 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2929 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2949 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7864 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6806 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2392 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2387 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2387 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2393 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7864 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6806 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2922 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2955 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.124 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1077 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7683 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.138 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9074 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9546 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0164 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0183 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0051 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3429 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3351 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0044 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6444 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6776 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.983 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1533 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0176 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0189 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6724 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1568 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6346 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0188 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1897 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0083 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.015 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6543 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3523 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6677 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.9957 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.0079 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0026 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591211 -4.621548 -1.971455 2 1 0 -0.823484 -5.086508 -2.560202 3 1 0 -1.939839 -3.669756 -2.321898 4 6 0 -2.063293 -5.201486 -0.887926 5 1 0 -1.664832 -6.158581 -0.596949 6 6 0 -3.138506 -4.671637 0.037102 7 1 0 -3.941381 -5.402702 0.080936 8 1 0 -2.723370 -4.603767 1.039153 9 6 0 -3.717536 -3.308010 -0.363837 10 1 0 -2.914698 -2.576869 -0.407343 11 1 0 -4.132371 -3.375778 -1.366001 12 6 0 -4.793042 -2.778356 0.560958 13 1 0 -5.191590 -1.821327 0.269882 14 6 0 -5.265503 -3.358525 1.644158 15 1 0 -6.033640 -2.893864 2.232596 16 1 0 -4.917159 -4.310520 1.994369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073413 0.000000 3 H 1.072502 1.819402 0.000000 4 C 1.316520 2.084911 2.101836 0.000000 5 H 2.063287 2.389888 3.040613 1.076787 0.000000 6 C 2.535928 3.503917 2.829390 1.514100 2.187405 7 H 3.216490 4.098398 3.575317 2.122827 2.492701 8 H 3.216498 4.098531 3.575327 2.122876 2.492946 9 C 2.971713 4.045073 2.669283 2.568354 3.520468 10 H 2.894612 3.912322 2.410451 2.800797 3.798260 11 H 2.894134 3.911706 2.409846 2.800508 3.797918 12 C 4.479084 5.552171 4.152857 3.927131 4.748934 13 H 5.082082 6.144195 4.550593 4.748919 5.656960 14 C 5.307382 6.355635 5.185220 4.479074 5.082097 15 H 6.355636 7.411094 6.172895 5.552155 6.144199 16 H 5.185213 6.172880 5.282535 4.152830 4.550593 6 7 8 9 10 6 C 0.000000 7 H 1.086732 0.000000 8 H 1.086762 1.743568 0.000000 9 C 1.534766 2.153060 2.153076 0.000000 10 H 2.153061 3.045953 2.497453 1.086742 0.000000 11 H 2.153071 2.497704 3.045982 1.086744 1.743562 12 C 2.568351 2.800526 2.800775 1.514098 2.122824 13 H 3.520455 3.798022 3.798139 2.187386 2.492732 14 C 2.971701 2.894067 2.894668 2.535901 3.216508 15 H 4.045055 3.911707 3.912283 3.503900 4.098483 16 H 2.669252 2.409612 2.410632 2.829357 3.575419 11 12 13 14 15 11 H 0.000000 12 C 2.122868 0.000000 13 H 2.492865 1.076786 0.000000 14 C 3.216417 1.316487 2.063268 0.000000 15 H 4.098410 2.084898 2.389902 1.073407 0.000000 16 H 3.575154 2.101809 3.040601 1.072514 1.819394 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 2.611529 0.471192 -0.000211 2 1 0 3.683060 0.407659 -0.000658 3 1 0 2.200015 1.461605 -0.000322 4 6 0 1.865293 -0.613408 0.000035 5 1 0 2.349174 -1.575348 -0.000167 6 6 0 0.352725 -0.681517 0.000312 7 1 0 0.036649 -1.248398 -0.871312 8 1 0 0.036908 -1.248107 0.872256 9 6 0 -0.352732 0.681508 0.000189 10 1 0 -0.036904 1.248255 0.872002 11 1 0 -0.036673 1.248230 -0.871560 12 6 0 -1.865297 0.613398 0.000043 13 1 0 -2.349156 1.575349 0.000101 14 6 0 -2.611522 -0.471170 -0.000262 15 1 0 -3.683049 -0.407669 -0.000408 16 1 0 -2.199997 -1.461591 -0.000569 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617325 1.6763537 1.4871597 ********************************************************************** 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 -- -11.17448 -11.17440 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15611 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89315 0.92653 Alpha virt. eigenvalues -- 0.95011 0.98936 0.99537 1.06351 1.08498 Alpha virt. eigenvalues -- 1.08907 1.09257 1.11362 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26699 1.27501 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35922 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51820 1.63341 1.65236 Alpha virt. eigenvalues -- 1.73447 1.75683 2.00388 2.02910 2.21541 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208949 0.397387 0.399103 0.547287 -0.044728 -0.070117 2 H 0.397387 0.465047 -0.022283 -0.051212 -0.002737 0.002532 3 H 0.399103 -0.022283 0.465832 -0.051204 0.002247 -0.002792 4 C 0.547287 -0.051212 -0.051204 5.232677 0.404358 0.277202 5 H -0.044728 -0.002737 0.002247 0.404358 0.462464 -0.042504 6 C -0.070117 0.002532 -0.002792 0.277202 -0.042504 5.433088 7 H 0.000963 -0.000051 0.000052 -0.048086 -0.000715 0.384249 8 H 0.000963 -0.000051 0.000052 -0.048080 -0.000714 0.384245 9 C -0.005776 0.000057 0.000772 -0.068931 0.002377 0.253775 10 H 0.000898 -0.000017 0.000414 -0.000252 -0.000004 -0.043996 11 H 0.000898 -0.000017 0.000415 -0.000252 -0.000004 -0.043998 12 C 0.000025 0.000000 0.000024 0.003223 -0.000038 -0.068933 13 H 0.000003 0.000000 0.000004 -0.000038 0.000000 0.002377 14 C -0.000006 0.000000 -0.000001 0.000025 0.000003 -0.005776 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 7 8 9 10 11 12 1 C 0.000963 0.000963 -0.005776 0.000898 0.000898 0.000025 2 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 3 H 0.000052 0.000052 0.000772 0.000414 0.000415 0.000024 4 C -0.048086 -0.048080 -0.068931 -0.000252 -0.000252 0.003223 5 H -0.000715 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384249 0.384245 0.253775 -0.043996 -0.043998 -0.068933 7 H 0.508634 -0.029542 -0.043998 0.003389 -0.002965 -0.000254 8 H -0.029542 0.508626 -0.043996 -0.002968 0.003389 -0.000250 9 C -0.043998 -0.043996 5.433087 0.384250 0.384246 0.277205 10 H 0.003389 -0.002968 0.384250 0.508633 -0.029542 -0.048088 11 H -0.002965 0.003389 0.384246 -0.029542 0.508624 -0.048078 12 C -0.000254 -0.000250 0.277205 -0.048088 -0.048078 5.232680 13 H -0.000004 -0.000004 -0.042505 -0.000715 -0.000713 0.404359 14 C 0.000897 0.000899 -0.070121 0.000964 0.000962 0.547286 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051212 16 H 0.000416 0.000413 -0.002793 0.000052 0.000052 -0.051209 13 14 15 16 1 C 0.000003 -0.000006 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000004 -0.000001 0.000000 0.000000 4 C -0.000038 0.000025 0.000000 0.000024 5 H 0.000000 0.000003 0.000000 0.000004 6 C 0.002377 -0.005776 0.000057 0.000772 7 H -0.000004 0.000897 -0.000017 0.000416 8 H -0.000004 0.000899 -0.000017 0.000413 9 C -0.042505 -0.070121 0.002532 -0.002793 10 H -0.000715 0.000964 -0.000051 0.000052 11 H -0.000713 0.000962 -0.000051 0.000052 12 C 0.404359 0.547286 -0.051212 -0.051209 13 H 0.462465 -0.044728 -0.002738 0.002247 14 C -0.044728 5.208945 0.397389 0.399105 15 H -0.002738 0.397389 0.465043 -0.022284 16 H 0.002247 0.399105 -0.022284 0.465840 Mulliken atomic charges: 1 1 C -0.435847 2 H 0.211346 3 H 0.207365 4 C -0.196742 5 H 0.219991 6 C -0.460181 7 H 0.227031 8 H 0.227035 9 C -0.460178 10 H 0.227034 11 H 0.227033 12 C -0.196742 13 H 0.219991 14 C -0.435844 15 H 0.211348 16 H 0.207361 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017136 4 C 0.023249 6 C -0.006115 9 C -0.006112 12 C 0.023249 14 C -0.017135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3120 YY= -35.9385 ZZ= -42.4110 XY= -0.3889 XZ= -0.0011 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5752 YY= 2.9487 ZZ= -3.5238 XY= -0.3889 XZ= -0.0011 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0002 ZZZ= 0.0020 XYY= 0.0001 XXY= -0.0003 XXZ= -0.0108 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0019 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4240 YYYY= -164.3755 ZZZZ= -56.7003 XXXY= 0.1460 XXXZ= -0.0168 YYYX= -3.2399 YYYZ= 0.0024 ZZZX= -0.0013 ZZZY= -0.0003 XXYY= -168.3138 XXZZ= -184.6240 YYZZ= -37.7088 XXYZ= 0.0023 YYXZ= -0.0009 ZZXY= -0.1446 N-N= 2.171842954042D+02 E-N=-9.725146030375D+02 KE= 2.312754580004D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer1_321G||0,1|C,-1.5912108481,-4.62154 84206,-1.9714548666|H,-0.8234843807,-5.0865083823,-2.5602020014|H,-1.9 398385265,-3.6697557445,-2.3218979028|C,-2.0632933768,-5.2014861285,-0 .8879260021|H,-1.6648319263,-6.1585811126,-0.5969492571|C,-3.138506449 9,-4.6716370575,0.0371017115|H,-3.941381203,-5.4027023821,0.0809360819 |H,-2.7233697341,-4.6037669674,1.0391528024|C,-3.7175360932,-3.3080096 221,-0.3638369651|H,-2.9146977186,-2.5768691832,-0.4073426555|H,-4.132 3706945,-3.3757780722,-1.3660008028|C,-4.7930423181,-2.7783555513,0.56 09576539|H,-5.1915898439,-1.8213268751,0.2698819038|C,-5.2655030903,-3 .3585246578,1.6441576801|H,-6.0336399163,-2.8938644675,2.2325955015|H, -4.9171592798,-4.3105201656,1.9943693383||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.6890707|RMSD=2.496e-009|RMSF=1.050e-005|Dipole=-0.00015 19,-0.0000945,-0.0001094|Quadrupole=-1.0316915,1.0983334,-0.0666419,-1 .2247987,-0.998235,-1.5413573|PG=C01 [X(C6H10)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 15:28:01 2013.