Entering Link 1 = C:\G09W\l1.exe PID= 396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %mem=250MB %chk=D:\Module3\hexadiene\nm607_hexadiene_structure1_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- hexadiene structure 1 optimization ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29016 -4.51485 -0.02643 C -1.87407 -3.29281 0.02083 C -1.00462 -2.02173 0.0207 C -1.91319 -0.77831 0.02337 C -1.04374 0.49277 0.02324 C -1.62779 1.7149 -0.01975 H -0.22342 -4.59837 -0.02838 H -1.89586 -5.3962 -0.06178 H -2.94057 -3.2132 -0.01302 H -0.38832 -2.01126 -0.85392 H -0.38554 -2.01298 0.89338 H -2.53226 -0.78706 -0.84931 H -2.52949 -0.78878 0.89799 H 0.02265 0.41323 -0.01415 H -1.0222 2.59632 -0.0553 H -2.69453 1.79842 -0.01815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0672 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6996 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0868 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0672 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0868 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6996 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 2.1964 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 177.8036 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -177.8036 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -2.1964 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 177.7951 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 57.7951 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -62.2049 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 2.2049 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -117.7951 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 122.2049 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 60.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 177.7951 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 2.2049 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 57.7951 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -117.7951 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -62.2049 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 122.2049 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -177.8036 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 177.8036 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 -1.290156 -4.514853 -0.026426 2 6 0 -1.874068 -3.292814 0.020830 3 6 0 -1.004617 -2.021730 0.020700 4 6 0 -1.913187 -0.778310 0.023370 5 6 0 -1.043735 0.492774 0.023240 6 6 0 -1.627791 1.714902 -0.019751 7 1 0 -0.223422 -4.598370 -0.028379 8 1 0 -1.895861 -5.396200 -0.061784 9 1 0 -2.940565 -3.213196 -0.013017 10 1 0 -0.388316 -2.011259 -0.853922 11 1 0 -0.385539 -2.012981 0.893378 12 1 0 -2.532264 -0.787060 -0.849308 13 1 0 -2.529488 -0.788781 0.897991 14 1 0 0.022648 0.413226 -0.014153 15 1 0 -1.022199 2.596318 -0.055296 16 1 0 -2.694526 1.798419 -0.018149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509864 1.540000 0.000000 4 C 3.788456 2.514809 1.540000 0.000000 5 C 5.013932 3.875582 2.514809 1.540000 0.000000 6 C 6.238901 5.013932 3.788456 2.509864 1.355200 7 H 1.070000 2.105120 2.692906 4.177420 5.157065 8 H 1.070000 2.105120 3.491155 4.618707 5.950912 9 H 2.101985 1.070000 2.273461 2.643010 4.163351 10 H 2.786763 2.148263 1.070000 2.148263 2.732978 11 H 2.814913 2.148263 1.070000 2.148263 2.732978 12 H 4.014525 2.732978 2.148263 1.070000 2.148263 13 H 4.034117 2.732978 2.148263 1.070000 2.148263 14 H 5.099958 4.163351 2.643010 2.273461 1.070000 15 H 7.116277 5.950912 4.618707 3.491155 2.105120 16 H 6.467590 5.157065 4.177420 2.692906 2.105120 6 7 8 9 10 6 C 0.000000 7 H 6.467590 0.000000 8 H 7.116277 1.853294 0.000000 9 H 5.099958 3.049887 2.420597 0.000000 10 H 4.014525 2.720634 3.789195 2.943764 0.000000 11 H 4.034117 2.749574 3.826170 2.964832 1.747303 12 H 2.786763 4.531088 4.719044 2.598505 2.468846 13 H 2.814913 4.548523 4.748785 2.622348 3.024610 14 H 2.101985 5.017653 6.118200 4.683116 2.598505 15 H 1.070000 7.238943 8.040129 6.118200 4.719044 16 H 1.070000 6.857504 7.238943 5.017653 4.531088 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 2.622348 2.943764 2.964832 0.000000 15 H 4.748785 3.789195 3.826170 2.420597 0.000000 16 H 4.548523 2.720634 2.749574 3.049887 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 -3.116291 -0.139707 -0.029668 2 6 0 -1.888857 0.432779 0.017587 3 6 0 -0.625940 -0.448494 0.017458 4 6 0 0.625903 0.448435 0.020127 5 6 0 1.888819 -0.432838 0.019998 6 6 0 3.116343 0.139790 -0.022993 7 1 0 -3.209756 -1.205615 -0.031621 8 1 0 -3.991947 0.474195 -0.065026 9 1 0 -1.799292 1.498486 -0.016260 10 1 0 -0.621220 -1.064866 -0.857164 11 1 0 -0.622967 -1.067627 0.890136 12 1 0 0.622930 1.067567 -0.852550 13 1 0 0.621182 1.064807 0.894749 14 1 0 1.799325 -1.498433 -0.017395 15 1 0 3.992071 -0.474000 -0.058539 16 1 0 3.209809 1.205699 -0.021391 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8962971 1.2885686 1.2285575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5774391652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677020550 A.U. after 11 cycles Convg = 0.5310D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17712 -11.17708 -11.16579 -11.16559 -11.15946 Alpha occ. eigenvalues -- -11.15944 -1.09372 -1.04169 -0.97235 -0.85510 Alpha occ. eigenvalues -- -0.77465 -0.75039 -0.64013 -0.63498 -0.61833 Alpha occ. eigenvalues -- -0.58734 -0.55906 -0.52229 -0.50140 -0.48894 Alpha occ. eigenvalues -- -0.45709 -0.35326 -0.35167 Alpha virt. eigenvalues -- 0.16377 0.18979 0.28288 0.29561 0.30518 Alpha virt. eigenvalues -- 0.31494 0.32429 0.34198 0.36242 0.37153 Alpha virt. eigenvalues -- 0.39469 0.42030 0.45170 0.46754 0.50803 Alpha virt. eigenvalues -- 0.57526 0.57798 0.88703 0.89941 0.94224 Alpha virt. eigenvalues -- 0.95904 0.99876 1.00170 1.03405 1.05609 Alpha virt. eigenvalues -- 1.06885 1.09098 1.09839 1.10160 1.14838 Alpha virt. eigenvalues -- 1.19924 1.22284 1.29127 1.33233 1.34035 Alpha virt. eigenvalues -- 1.37840 1.39244 1.41072 1.41561 1.43997 Alpha virt. eigenvalues -- 1.44214 1.46489 1.58839 1.64494 1.66536 Alpha virt. eigenvalues -- 1.74258 1.76125 2.01777 2.05380 2.15388 Alpha virt. eigenvalues -- 2.63617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218119 0.540238 -0.087685 0.003464 -0.000074 0.000000 2 C 0.540238 5.283459 0.272649 -0.076036 0.004550 -0.000074 3 C -0.087685 0.272649 5.444470 0.243306 -0.076036 0.003464 4 C 0.003464 -0.076036 0.243306 5.444470 0.272649 -0.087685 5 C -0.000074 0.004550 -0.076036 0.272649 5.283459 0.540238 6 C 0.000000 -0.000074 0.003464 -0.087685 0.540238 5.218119 7 H 0.400472 -0.054654 -0.001149 0.000008 0.000001 0.000000 8 H 0.394101 -0.050351 0.002548 -0.000069 0.000000 0.000000 9 H -0.040011 0.400143 -0.032931 -0.003176 0.000063 -0.000001 10 H -0.002131 -0.044658 0.388644 -0.044641 -0.000668 0.000055 11 H -0.001506 -0.044563 0.387212 -0.043945 -0.000665 0.000054 12 H 0.000055 -0.000668 -0.044641 0.388644 -0.044658 -0.002131 13 H 0.000054 -0.000665 -0.043945 0.387212 -0.044563 -0.001506 14 H -0.000001 0.000063 -0.003176 -0.032931 0.400143 -0.040011 15 H 0.000000 0.000000 -0.000069 0.002548 -0.050351 0.394101 16 H 0.000000 0.000001 0.000008 -0.001149 -0.054654 0.400472 7 8 9 10 11 12 1 C 0.400472 0.394101 -0.040011 -0.002131 -0.001506 0.000055 2 C -0.054654 -0.050351 0.400143 -0.044658 -0.044563 -0.000668 3 C -0.001149 0.002548 -0.032931 0.388644 0.387212 -0.044641 4 C 0.000008 -0.000069 -0.003176 -0.044641 -0.043945 0.388644 5 C 0.000001 0.000000 0.000063 -0.000668 -0.000665 -0.044658 6 C 0.000000 0.000000 -0.000001 0.000055 0.000054 -0.002131 7 H 0.463861 -0.019006 0.002006 0.000769 0.000742 0.000002 8 H -0.019006 0.463847 -0.001378 -0.000012 -0.000018 0.000000 9 H 0.002006 -0.001378 0.446776 0.001600 0.001562 0.001154 10 H 0.000769 -0.000012 0.001600 0.489192 -0.023788 -0.001911 11 H 0.000742 -0.000018 0.001562 -0.023788 0.489159 0.003147 12 H 0.000002 0.000000 0.001154 -0.001911 0.003147 0.489192 13 H 0.000002 0.000000 0.001032 0.003147 -0.001927 -0.023788 14 H 0.000000 0.000000 0.000002 0.001154 0.001032 0.001600 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 16 H 0.000000 0.000000 0.000000 0.000002 0.000002 0.000769 13 14 15 16 1 C 0.000054 -0.000001 0.000000 0.000000 2 C -0.000665 0.000063 0.000000 0.000001 3 C -0.043945 -0.003176 -0.000069 0.000008 4 C 0.387212 -0.032931 0.002548 -0.001149 5 C -0.044563 0.400143 -0.050351 -0.054654 6 C -0.001506 -0.040011 0.394101 0.400472 7 H 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.001032 0.000002 0.000000 0.000000 10 H 0.003147 0.001154 0.000000 0.000002 11 H -0.001927 0.001032 0.000000 0.000002 12 H -0.023788 0.001600 -0.000012 0.000769 13 H 0.489159 0.001562 -0.000018 0.000742 14 H 0.001562 0.446776 -0.001378 0.002006 15 H -0.000018 -0.001378 0.463847 -0.019006 16 H 0.000742 0.002006 -0.019006 0.463861 Mulliken atomic charges: 1 1 C -0.425095 2 C -0.229434 3 C -0.452668 4 C -0.452668 5 C -0.229434 6 C -0.425095 7 H 0.206946 8 H 0.210340 9 H 0.223160 10 H 0.233247 11 H 0.233503 12 H 0.233247 13 H 0.233503 14 H 0.223160 15 H 0.210340 16 H 0.206946 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007809 2 C -0.006274 3 C 0.014083 4 C 0.014083 5 C -0.006274 6 C -0.007809 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= -0.1019 Tot= 0.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2481 YY= -35.9596 ZZ= -42.4248 XY= 0.0241 XZ= 0.0032 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0373 YY= 3.2513 ZZ= -3.2140 XY= 0.0241 XZ= 0.0032 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= 0.0011 ZZZ= 0.0204 XYY= -0.0006 XXY= 0.0019 XXZ= -1.5362 XZZ= -0.0023 YZZ= -0.0002 YYZ= -0.2327 XYZ= 0.2632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.2720 YYYY= -108.0428 ZZZZ= -56.5208 XXXY= -8.9244 XXXZ= -0.4127 YYYX= 0.4075 YYYZ= -0.0376 ZZZX= -0.6399 ZZZY= -0.0368 XXYY= -196.7733 XXZZ= -235.5742 YYZZ= -27.9960 XXYZ= 0.0480 YYXZ= -0.1751 ZZXY= 2.2048 N-N= 2.105774391652D+02 E-N=-9.592307706908D+02 KE= 2.311355975353D+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 -0.030902414 0.045023342 0.003384790 2 6 0.044419187 -0.043040096 -0.008572283 3 6 -0.036862732 -0.008817055 0.002408573 4 6 0.036870225 0.008812407 0.002308763 5 6 -0.044446081 0.043056772 -0.008346222 6 6 0.030912873 -0.045029835 0.003197820 7 1 0.002144087 -0.004966581 0.000029316 8 1 0.003299723 -0.004790347 0.000198136 9 1 -0.002561865 0.004042225 0.002493869 10 1 0.006653590 -0.000243192 -0.007336293 11 1 0.006998123 0.000161905 0.007392274 12 1 -0.006676871 0.000257629 -0.007314612 13 1 -0.006974591 -0.000176496 0.007414146 14 1 0.002569771 -0.004047124 0.002477743 15 1 -0.003299059 0.004789941 0.000218062 16 1 -0.002143966 0.004966506 0.000045918 ------------------------------------------------------------------- Cartesian Forces: Max 0.045029835 RMS 0.018961558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042896435 RMS 0.009097266 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54003559D-02 EMin= 2.36824100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04344018 RMS(Int)= 0.00157895 Iteration 2 RMS(Cart)= 0.00244589 RMS(Int)= 0.00036217 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00036216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04290 0.00000 -0.07733 -0.07733 2.48362 R2 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R3 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R4 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R5 2.02201 0.00278 0.00000 0.00716 0.00716 2.02917 R6 2.91018 0.00618 0.00000 0.02055 0.02055 2.93073 R7 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R8 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R9 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R10 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R11 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R12 2.56096 -0.04290 0.00000 -0.07733 -0.07733 2.48362 R13 2.02201 0.00278 0.00000 0.00716 0.00716 2.02917 R14 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 A1 2.09440 0.00279 0.00000 0.01588 0.01586 2.11025 A2 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A3 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 A4 2.09557 0.01509 0.00000 0.06508 0.06429 2.15986 A5 2.08915 -0.00356 0.00000 -0.00752 -0.00831 2.08085 A6 2.09591 -0.01137 0.00000 -0.05265 -0.05344 2.04247 A7 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A8 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A9 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A10 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A11 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A12 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A13 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A14 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A15 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A16 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A17 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A18 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A19 2.09557 0.01509 0.00000 0.06508 0.06429 2.15986 A20 2.09591 -0.01137 0.00000 -0.05265 -0.05344 2.04247 A21 2.08915 -0.00356 0.00000 -0.00752 -0.00831 2.08085 A22 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A23 2.09440 0.00279 0.00000 0.01588 0.01586 2.11025 A24 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 D1 0.03833 -0.00072 0.00000 -0.03094 -0.03151 0.00683 D2 3.10326 0.00111 0.00000 0.04013 0.04069 -3.13923 D3 -3.10326 -0.00125 0.00000 -0.04345 -0.04402 3.13591 D4 -0.03833 0.00058 0.00000 0.02761 0.02818 -0.01015 D5 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D6 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D7 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D8 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D9 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D10 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D11 3.14159 0.00029 0.00000 0.00432 0.00430 -3.13729 D12 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D13 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D14 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D15 1.04720 0.00263 0.00000 0.03302 0.03304 1.08024 D16 3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D17 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D18 -3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D19 -1.04720 -0.00289 0.00000 -0.03505 -0.03505 -1.08225 D20 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D21 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D22 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D23 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D24 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D25 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D26 -3.10326 -0.00125 0.00000 -0.04345 -0.04402 3.13591 D27 0.03833 -0.00072 0.00000 -0.03094 -0.03151 0.00683 D28 -0.03833 0.00058 0.00000 0.02761 0.02818 -0.01015 D29 3.10326 0.00111 0.00000 0.04012 0.04069 -3.13923 Item Value Threshold Converged? Maximum Force 0.042896 0.000450 NO RMS Force 0.009097 0.000300 NO Maximum Displacement 0.115893 0.001800 NO RMS Displacement 0.041895 0.001200 NO Predicted change in Energy=-8.301129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296814 -4.531216 -0.010349 2 6 0 -1.832124 -3.330904 -0.006040 3 6 0 -1.016989 -2.037165 -0.003033 4 6 0 -1.900890 -0.762829 -0.000372 5 6 0 -1.085765 0.530916 -0.003420 6 6 0 -1.621082 1.731233 -0.003663 7 1 0 -0.231094 -4.659697 -0.005709 8 1 0 -1.906434 -5.414002 -0.007128 9 1 0 -2.901509 -3.233794 -0.008670 10 1 0 -0.384987 -2.024853 -0.882922 11 1 0 -0.381760 -2.025011 0.874957 12 1 0 -2.535685 -0.773408 -0.878271 13 1 0 -2.533325 -0.776715 0.879607 14 1 0 -0.016394 0.433815 -0.009641 15 1 0 -1.011452 2.614013 -0.000640 16 1 0 -2.686781 1.859701 0.004617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314277 0.000000 3 C 2.509711 1.529123 0.000000 4 C 3.816510 2.569002 1.550877 0.000000 5 C 5.066535 3.933283 2.569002 1.529123 0.000000 6 C 6.270842 5.066535 3.816510 2.509711 1.314277 7 H 1.073447 2.080622 2.737758 4.239555 5.260507 8 H 1.072827 2.084423 3.492014 4.651181 6.001297 9 H 2.063577 1.073788 2.232346 2.665891 4.179713 10 H 2.806183 2.137498 1.083413 2.160916 2.792234 11 H 2.811077 2.141277 1.083757 2.160338 2.792836 12 H 4.050828 2.792234 2.160916 1.083413 2.137498 13 H 4.051821 2.792836 2.160338 1.083757 2.141277 14 H 5.127476 4.179713 2.665891 2.232346 1.073788 15 H 7.150931 6.001297 4.651181 3.492014 2.084423 16 H 6.540341 5.260507 4.239555 2.737758 2.080622 6 7 8 9 10 6 C 0.000000 7 H 6.540341 0.000000 8 H 7.150931 1.837319 0.000000 9 H 5.127476 3.027263 2.396556 0.000000 10 H 4.050828 2.781293 3.816824 2.925532 0.000000 11 H 4.051821 2.782058 3.819420 2.931056 1.757882 12 H 2.806183 4.601711 4.763397 2.635058 2.488300 13 H 2.811077 4.600174 4.762743 2.638528 3.046262 14 H 2.063577 5.098037 6.145667 4.666396 2.635058 15 H 1.072827 7.315452 8.077750 6.145667 4.763397 16 H 1.073447 6.966568 7.315452 5.098037 4.601711 11 12 13 14 15 11 H 0.000000 12 H 3.046262 0.000000 13 H 2.487467 1.757882 0.000000 14 H 2.638528 2.925532 2.931056 0.000000 15 H 4.762743 3.816824 3.819420 2.396556 0.000000 16 H 4.600174 2.781293 2.782058 3.027263 1.837319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078255 3.134444 -0.002766 2 6 0 0.424736 1.920229 -0.000490 3 6 0 -0.424736 0.648771 0.002538 4 6 0 0.424736 -0.648771 0.002538 5 6 0 -0.424736 -1.920229 -0.000490 6 6 0 0.078255 -3.134444 -0.002766 7 1 0 -1.140145 3.291404 0.003695 8 1 0 0.554784 4.000591 0.000356 9 1 0 1.491132 1.794530 -0.004915 10 1 0 -1.058214 0.654287 -0.876357 11 1 0 -1.058690 0.652724 0.881524 12 1 0 1.058214 -0.654287 -0.876357 13 1 0 1.058690 -0.652724 0.881524 14 1 0 -1.491132 -1.794530 -0.004915 15 1 0 -0.554784 -4.000591 0.000356 16 1 0 1.140145 -3.291404 0.003695 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0187990 1.2636708 1.2097819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6274023498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684853902 A.U. after 12 cycles Convg = 0.2998D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715974 0.001101288 0.001130124 2 6 0.001752492 0.005550377 -0.000288081 3 6 -0.006452866 0.000125790 -0.000139035 4 6 0.006452391 -0.000125495 -0.000159791 5 6 -0.001753416 -0.005549804 -0.000293447 6 6 0.000719559 -0.001103511 0.001125670 7 1 0.000869218 -0.003198310 -0.000276217 8 1 0.001737056 -0.001208257 -0.000455528 9 1 -0.001731919 0.001893209 0.000179144 10 1 0.002216183 0.001027918 -0.000026965 11 1 0.001908019 0.000568989 -0.000117002 12 1 -0.002216261 -0.001027870 -0.000021947 13 1 -0.001908384 -0.000568764 -0.000112058 14 1 0.001732474 -0.001893553 0.000169907 15 1 -0.001738492 0.001209147 -0.000447622 16 1 -0.000870082 0.003198845 -0.000267149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452866 RMS 0.002150064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005054037 RMS 0.001849074 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= -7.83D-03 DEPred=-8.30D-03 R= 9.44D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3405D-01 Trust test= 9.44D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01298 Eigenvalues --- 0.02681 0.02681 0.02682 0.02689 0.03951 Eigenvalues --- 0.03952 0.05279 0.05318 0.09243 0.09269 Eigenvalues --- 0.12787 0.12790 0.14649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21060 0.22000 Eigenvalues --- 0.22022 0.23984 0.28043 0.28519 0.29133 Eigenvalues --- 0.36556 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37373 Eigenvalues --- 0.53930 0.589321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05368571D-03 EMin= 2.36823998D-03 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.02057715 RMS(Int)= 0.00019321 Iteration 2 RMS(Cart)= 0.00022228 RMS(Int)= 0.00003191 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003191 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48362 0.00379 -0.00016 0.00231 0.00215 2.48577 R2 2.02852 0.00124 0.00001 0.00373 0.00375 2.03227 R3 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R4 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R5 2.02917 0.00190 0.00001 0.00552 0.00553 2.03470 R6 2.93073 -0.00505 0.00004 -0.01643 -0.01639 2.91434 R7 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R8 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R9 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R10 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R11 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R12 2.48362 0.00379 -0.00016 0.00231 0.00215 2.48577 R13 2.02917 0.00190 0.00001 0.00552 0.00553 2.03470 R14 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R15 2.02852 0.00124 0.00001 0.00373 0.00375 2.03227 A1 2.11025 0.00273 0.00003 0.01798 0.01794 2.12819 A2 2.11771 0.00079 0.00005 0.00637 0.00635 2.12406 A3 2.05516 -0.00351 -0.00008 -0.02411 -0.02427 2.03089 A4 2.15986 0.00183 0.00013 0.01217 0.01229 2.17215 A5 2.08085 0.00084 -0.00002 0.00621 0.00618 2.08702 A6 2.04247 -0.00267 -0.00011 -0.01835 -0.01847 2.02400 A7 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A8 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91021 A9 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A10 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A11 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A12 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A13 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A14 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A15 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A16 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91021 A17 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A18 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A19 2.15986 0.00183 0.00013 0.01217 0.01229 2.17215 A20 2.04247 -0.00267 -0.00011 -0.01835 -0.01847 2.02400 A21 2.08085 0.00084 -0.00002 0.00621 0.00618 2.08702 A22 2.11771 0.00079 0.00005 0.00637 0.00635 2.12406 A23 2.11025 0.00273 0.00003 0.01798 0.01794 2.12819 A24 2.05516 -0.00351 -0.00008 -0.02411 -0.02427 2.03089 D1 0.00683 -0.00028 -0.00006 -0.01314 -0.01324 -0.00641 D2 -3.13923 -0.00021 0.00008 -0.00401 -0.00390 3.14006 D3 3.13591 0.00037 -0.00009 0.00943 0.00931 -3.13797 D4 -0.01015 0.00044 0.00006 0.01856 0.01865 0.00850 D5 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D6 1.02790 0.00022 0.00004 0.00276 0.00282 1.03072 D7 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D8 0.00277 -0.00005 -0.00007 -0.00249 -0.00255 0.00023 D9 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D10 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D11 -3.13729 -0.00026 0.00001 -0.00539 -0.00538 3.14052 D12 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D13 1.03182 -0.00043 -0.00003 -0.01051 -0.01055 1.02128 D14 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D15 1.08024 0.00085 0.00007 0.01747 0.01755 1.09778 D16 3.14059 0.00012 0.00000 0.00092 0.00092 3.14150 D17 1.03182 -0.00043 -0.00003 -0.01051 -0.01055 1.02128 D18 3.14059 0.00012 0.00000 0.00092 0.00092 3.14150 D19 -1.08225 -0.00060 -0.00007 -0.01564 -0.01571 -1.09796 D20 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D21 0.00277 -0.00005 -0.00007 -0.00249 -0.00255 0.00023 D22 1.02790 0.00022 0.00004 0.00276 0.00282 1.03072 D23 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D24 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D25 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D26 3.13591 0.00037 -0.00009 0.00943 0.00931 -3.13797 D27 0.00683 -0.00028 -0.00006 -0.01314 -0.01324 -0.00641 D28 -0.01015 0.00044 0.00006 0.01856 0.01865 0.00850 D29 -3.13923 -0.00021 0.00008 -0.00401 -0.00390 3.14006 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.066112 0.001800 NO RMS Displacement 0.020631 0.001200 NO Predicted change in Energy=-5.312379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297206 -4.521870 -0.002874 2 6 0 -1.819653 -3.314661 -0.006366 3 6 0 -1.010922 -2.027584 -0.007140 4 6 0 -1.906971 -0.772402 -0.004479 5 6 0 -1.098236 0.514674 -0.003739 6 6 0 -1.620666 1.721872 0.003792 7 1 0 -0.233693 -4.681488 -0.006118 8 1 0 -1.911093 -5.401921 -0.005783 9 1 0 -2.890118 -3.198818 -0.004336 10 1 0 -0.370723 -2.003299 -0.884211 11 1 0 -0.368070 -2.004641 0.867956 12 1 0 -2.549953 -0.794961 -0.879557 13 1 0 -2.547038 -0.797071 0.872609 14 1 0 -0.027771 0.398830 -0.005340 15 1 0 -1.006789 2.601929 0.000667 16 1 0 -2.684184 1.881492 0.004243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315415 0.000000 3 C 2.510665 1.520071 0.000000 4 C 3.798726 2.543759 1.542203 0.000000 5 C 5.040472 3.896698 2.543759 1.520071 0.000000 6 C 6.252118 5.040472 3.798726 2.510665 1.315415 7 H 1.075430 2.093678 2.765374 4.252154 5.267593 8 H 1.073013 2.089262 3.492344 4.629521 5.972172 9 H 2.070710 1.076717 2.214312 2.618028 4.123210 10 H 2.824593 2.142354 1.086138 2.156175 2.764904 11 H 2.821007 2.141889 1.086084 2.155869 2.764045 12 H 4.028374 2.764904 2.156175 1.086138 2.142354 13 H 4.025254 2.764045 2.155869 1.086084 2.141889 14 H 5.081807 4.123210 2.618028 2.214312 1.076717 15 H 7.129717 5.972172 4.629521 3.492344 2.089262 16 H 6.551855 5.267593 4.252154 2.765374 2.093678 6 7 8 9 10 6 C 0.000000 7 H 6.551855 0.000000 8 H 7.129717 1.825568 0.000000 9 H 5.081807 3.042189 2.410842 0.000000 10 H 4.028374 2.821794 3.833407 2.924175 0.000000 11 H 4.025254 2.819144 3.832213 2.923642 1.752170 12 H 2.824593 4.607934 4.732411 2.580747 2.491816 13 H 2.821007 4.605694 4.730818 2.579752 3.045939 14 H 2.070710 5.084489 6.098821 4.597402 2.580747 15 H 1.073013 7.324335 8.054777 6.098821 4.732411 16 H 1.075430 7.005549 7.324335 5.084489 4.607934 11 12 13 14 15 11 H 0.000000 12 H 3.045939 0.000000 13 H 2.491214 1.752170 0.000000 14 H 2.579752 2.924175 2.923642 0.000000 15 H 4.730818 3.833407 3.832213 2.410842 0.000000 16 H 4.605694 2.821794 2.819144 3.042189 1.825568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054475 3.125584 -0.004040 2 6 0 -0.426219 1.901158 0.001472 3 6 0 0.426219 0.642601 0.002229 4 6 0 -0.426219 -0.642601 0.002229 5 6 0 0.426219 -1.901158 0.001472 6 6 0 -0.054475 -3.125584 -0.004040 7 1 0 1.111886 3.321617 -0.002643 8 1 0 -0.589255 3.984048 -0.001023 9 1 0 -1.492078 1.748637 0.001257 10 1 0 1.068236 0.641217 0.878305 11 1 0 1.068118 0.640828 -0.873865 12 1 0 -1.068236 -0.641217 0.878305 13 1 0 -1.068118 -0.640828 -0.873865 14 1 0 1.492078 -1.748637 0.001257 15 1 0 0.589255 -3.984048 -0.001023 16 1 0 -1.111886 -3.321617 -0.002643 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0862464 1.2747181 1.2200116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1510533525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685379134 A.U. after 12 cycles Convg = 0.2999D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060753 -0.000557130 -0.000930702 2 6 0.000110596 0.001093206 0.000584643 3 6 -0.000463915 -0.000351335 -0.000033122 4 6 0.000463808 0.000351401 -0.000033904 5 6 -0.000108741 -0.001094356 0.000582836 6 6 0.000057797 0.000558963 -0.000929791 7 1 -0.000226273 -0.000124289 0.000243681 8 1 0.000063768 -0.000271673 0.000327174 9 1 0.000186924 -0.000455844 -0.000187706 10 1 0.000122239 0.000113328 0.000388031 11 1 0.000176014 0.000124210 -0.000392277 12 1 -0.000121005 -0.000114093 0.000388194 13 1 -0.000177260 -0.000123437 -0.000391959 14 1 -0.000187518 0.000456212 -0.000186213 15 1 -0.000062727 0.000271028 0.000327910 16 1 0.000227047 0.000123810 0.000243205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094356 RMS 0.000410119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000785063 RMS 0.000269715 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-04 DEPred=-5.31D-04 R= 9.89D-01 SS= 1.41D+00 RLast= 8.86D-02 DXNew= 8.4853D-01 2.6575D-01 Trust test= 9.89D-01 RLast= 8.86D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01331 Eigenvalues --- 0.02681 0.02681 0.02682 0.02799 0.03984 Eigenvalues --- 0.03989 0.05005 0.05325 0.09142 0.09143 Eigenvalues --- 0.12733 0.12736 0.14244 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16373 0.20376 0.21970 Eigenvalues --- 0.22000 0.24117 0.28366 0.28519 0.30092 Eigenvalues --- 0.36940 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37521 Eigenvalues --- 0.53930 0.584411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.48103784D-05 EMin= 2.36812178D-03 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00429794 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00001877 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 ClnCor: largest displacement from symmetrization is 1.92D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48577 0.00079 -0.00002 0.00130 0.00128 2.48705 R2 2.03227 -0.00021 -0.00003 -0.00034 -0.00037 2.03190 R3 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R4 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R5 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03434 R6 2.91434 0.00030 0.00013 0.00026 0.00039 2.91473 R7 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R8 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R9 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R10 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R11 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R12 2.48577 0.00079 -0.00002 0.00130 0.00128 2.48705 R13 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03434 R14 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R15 2.03227 -0.00021 -0.00003 -0.00034 -0.00037 2.03190 A1 2.12819 0.00007 -0.00014 0.00147 0.00128 2.12948 A2 2.12406 0.00018 -0.00005 0.00154 0.00145 2.12551 A3 2.03089 -0.00025 0.00020 -0.00287 -0.00271 2.02818 A4 2.17215 0.00060 -0.00010 0.00357 0.00347 2.17562 A5 2.08702 -0.00074 -0.00005 -0.00379 -0.00385 2.08317 A6 2.02400 0.00014 0.00015 0.00025 0.00039 2.02439 A7 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A8 1.91021 0.00004 -0.00012 0.00166 0.00154 1.91176 A9 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A10 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A11 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A12 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A13 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A14 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A15 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A16 1.91021 0.00004 -0.00012 0.00166 0.00154 1.91176 A17 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A18 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A19 2.17215 0.00060 -0.00010 0.00357 0.00347 2.17562 A20 2.02400 0.00014 0.00015 0.00025 0.00039 2.02439 A21 2.08702 -0.00074 -0.00005 -0.00379 -0.00385 2.08317 A22 2.12406 0.00018 -0.00005 0.00154 0.00145 2.12551 A23 2.12819 0.00007 -0.00014 0.00147 0.00128 2.12948 A24 2.03089 -0.00025 0.00020 -0.00287 -0.00271 2.02818 D1 -0.00641 0.00026 0.00011 0.01103 0.01114 0.00472 D2 3.14006 0.00016 0.00003 0.00361 0.00364 -3.13948 D3 -3.13797 -0.00023 -0.00008 -0.00603 -0.00611 3.13911 D4 0.00850 -0.00034 -0.00015 -0.01345 -0.01360 -0.00510 D5 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D6 1.03072 -0.00012 -0.00002 -0.00348 -0.00350 1.02722 D7 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D8 0.00023 0.00004 0.00002 0.00500 0.00502 0.00525 D9 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D10 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D11 3.14052 0.00004 0.00004 0.00145 0.00150 -3.14117 D12 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D13 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D14 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D15 1.09778 0.00027 -0.00014 0.00652 0.00637 1.10416 D16 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D17 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D18 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D19 -1.09796 -0.00030 0.00013 -0.00540 -0.00527 -1.10323 D20 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D21 0.00023 0.00004 0.00002 0.00500 0.00502 0.00525 D22 1.03072 -0.00012 -0.00002 -0.00348 -0.00350 1.02722 D23 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D24 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D25 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D26 -3.13797 -0.00023 -0.00008 -0.00603 -0.00611 3.13911 D27 -0.00641 0.00026 0.00011 0.01103 0.01114 0.00472 D28 0.00850 -0.00034 -0.00015 -0.01345 -0.01360 -0.00510 D29 3.14006 0.00016 0.00003 0.00361 0.00364 -3.13948 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.012198 0.001800 NO RMS Displacement 0.004292 0.001200 NO Predicted change in Energy=-2.248206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297678 -4.524744 -0.005939 2 6 0 -1.817830 -3.315803 -0.006798 3 6 0 -1.010832 -2.027648 -0.006518 4 6 0 -1.907059 -0.772339 -0.003856 5 6 0 -1.100061 0.515817 -0.004163 6 6 0 -1.620204 1.724752 0.000732 7 1 0 -0.234912 -4.687943 -0.000645 8 1 0 -1.912330 -5.404604 -0.003918 9 1 0 -2.888299 -3.201835 -0.010230 10 1 0 -0.368699 -2.001225 -0.881895 11 1 0 -0.366205 -2.003312 0.867050 12 1 0 -2.551970 -0.797039 -0.877239 13 1 0 -2.548906 -0.798398 0.871706 14 1 0 -0.029608 0.401859 -0.011222 15 1 0 -1.005546 2.604609 0.002533 16 1 0 -2.682947 1.887937 0.009725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316092 0.000000 3 C 2.513518 1.520063 0.000000 4 C 3.801564 2.545030 1.542410 0.000000 5 C 5.044434 3.898270 2.545030 1.520063 0.000000 6 C 6.257817 5.044434 3.801564 2.513518 1.316092 7 H 1.075236 2.094859 2.771147 4.257703 5.275188 8 H 1.073292 2.090940 3.495217 4.632268 5.975882 9 H 2.068860 1.076524 2.214411 2.620176 4.125381 10 H 2.828154 2.143337 1.085964 2.155844 2.764200 11 H 2.826194 2.143236 1.085935 2.155923 2.764700 12 H 4.028424 2.764200 2.155844 1.085964 2.143337 13 H 4.027590 2.764700 2.155923 1.085935 2.143236 14 H 5.087185 4.125381 2.620176 2.214411 1.076524 15 H 7.135341 5.975882 4.632268 3.495217 2.090940 16 H 6.560617 5.275188 4.257703 2.771147 2.094859 6 7 8 9 10 6 C 0.000000 7 H 6.560617 0.000000 8 H 7.135341 1.824102 0.000000 9 H 5.087185 3.041229 2.409305 0.000000 10 H 4.028424 2.830716 3.838833 2.923979 0.000000 11 H 4.027590 2.824424 3.836389 2.926950 1.748948 12 H 2.828154 4.612625 4.733021 2.578345 2.493343 13 H 2.826194 4.609134 4.731710 2.582539 3.045523 14 H 2.068860 5.093952 6.104074 4.599862 2.578345 15 H 1.073292 7.333157 8.060384 6.104074 4.733021 16 H 1.075236 7.016778 7.333157 5.093952 4.612625 11 12 13 14 15 11 H 0.000000 12 H 3.045523 0.000000 13 H 2.493195 1.748948 0.000000 14 H 2.582539 2.923979 2.926950 0.000000 15 H 4.731710 3.838833 3.836389 2.409305 0.000000 16 H 4.609134 2.830716 2.824424 3.041229 1.824102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086839 2.934084 -0.001601 2 6 0 -1.086839 1.617995 0.001277 3 6 0 0.163567 0.753660 0.000983 4 6 0 -0.163567 -0.753660 0.000983 5 6 0 1.086839 -1.617995 0.001277 6 6 0 1.086839 -2.934084 -0.001601 7 1 0 -0.175104 3.504016 -0.008745 8 1 0 -1.999193 3.499382 -0.003511 9 1 0 -2.025108 1.090238 0.006522 10 1 0 0.764800 0.984515 0.875364 11 1 0 0.764394 0.984737 -0.873583 12 1 0 -0.764800 -0.984515 0.875364 13 1 0 -0.764394 -0.984737 -0.873583 14 1 0 2.025108 -1.090238 0.006522 15 1 0 1.999193 -3.499382 -0.003511 16 1 0 0.175104 -3.504016 -0.008745 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1240701 1.2725676 1.2180996 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0615676612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685392583 A.U. after 11 cycles Convg = 0.6019D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068813 0.000077495 0.000662358 2 6 0.000033922 0.000134698 -0.000357388 3 6 0.000279255 -0.000154545 0.000055933 4 6 -0.000279076 0.000154434 0.000057124 5 6 -0.000035058 -0.000133993 -0.000357543 6 6 -0.000066707 -0.000078801 0.000662419 7 1 -0.000009796 0.000077767 -0.000191024 8 1 -0.000091753 0.000106799 -0.000223109 9 1 0.000010561 -0.000127444 0.000061196 10 1 -0.000084679 -0.000061630 -0.000019924 11 1 -0.000052479 -0.000044577 0.000011723 12 1 0.000084616 0.000061669 -0.000020072 13 1 0.000052516 0.000044554 0.000011644 14 1 -0.000010366 0.000127323 0.000061480 15 1 0.000091044 -0.000106358 -0.000223610 16 1 0.000009189 -0.000077390 -0.000191207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662419 RMS 0.000188199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000253501 RMS 0.000105049 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-05 DEPred=-2.25D-05 R= 5.98D-01 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0336D-01 Trust test= 5.98D-01 RLast= 3.45D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01251 0.01354 Eigenvalues --- 0.02681 0.02681 0.02682 0.03705 0.03965 Eigenvalues --- 0.03971 0.05185 0.05320 0.09160 0.09207 Eigenvalues --- 0.12747 0.12756 0.14181 0.15803 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.19982 0.21961 Eigenvalues --- 0.22000 0.24183 0.28519 0.28688 0.30487 Eigenvalues --- 0.36784 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37502 Eigenvalues --- 0.53930 0.591591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.17874094D-06. DIIS coeffs: 0.71483 0.28517 Iteration 1 RMS(Cart)= 0.00212487 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48705 -0.00025 -0.00036 0.00017 -0.00019 2.48686 R2 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R3 2.02823 -0.00004 -0.00015 0.00011 -0.00004 2.02819 R4 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R5 2.03434 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R6 2.91473 0.00008 -0.00011 0.00048 0.00037 2.91510 R7 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R8 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R9 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R10 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R11 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R12 2.48705 -0.00025 -0.00036 0.00017 -0.00019 2.48686 R13 2.03434 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R14 2.02823 -0.00004 -0.00015 0.00011 -0.00004 2.02819 R15 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 A1 2.12948 -0.00001 -0.00037 0.00023 -0.00014 2.12934 A2 2.12551 -0.00013 -0.00041 -0.00016 -0.00057 2.12494 A3 2.02818 0.00014 0.00077 -0.00005 0.00073 2.02891 A4 2.17562 -0.00012 -0.00099 0.00064 -0.00035 2.17527 A5 2.08317 -0.00007 0.00110 -0.00178 -0.00068 2.08250 A6 2.02439 0.00019 -0.00011 0.00114 0.00103 2.02541 A7 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A8 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A9 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A10 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A11 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A12 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A13 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A14 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A15 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A16 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A17 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A18 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A19 2.17562 -0.00012 -0.00099 0.00064 -0.00035 2.17527 A20 2.02439 0.00019 -0.00011 0.00114 0.00103 2.02541 A21 2.08317 -0.00007 0.00110 -0.00178 -0.00068 2.08250 A22 2.12551 -0.00013 -0.00041 -0.00016 -0.00057 2.12494 A23 2.12948 -0.00001 -0.00037 0.00023 -0.00014 2.12934 A24 2.02818 0.00014 0.00077 -0.00005 0.00073 2.02891 D1 0.00472 -0.00019 -0.00318 -0.00161 -0.00478 -0.00006 D2 -3.13948 -0.00014 -0.00104 -0.00172 -0.00276 3.14094 D3 3.13911 0.00017 0.00174 0.00153 0.00328 -3.14080 D4 -0.00510 0.00022 0.00388 0.00142 0.00530 0.00020 D5 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13463 D6 1.02722 0.00004 0.00100 0.00340 0.00440 1.03162 D7 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01745 D8 0.00525 -0.00001 -0.00143 0.00372 0.00229 0.00754 D9 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D10 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D11 -3.14117 0.00001 -0.00043 0.00015 -0.00028 -3.14145 D12 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D13 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01930 D14 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D15 1.10416 -0.00009 -0.00182 0.00052 -0.00129 1.10286 D16 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D17 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01930 D18 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D19 -1.10323 0.00007 0.00150 -0.00139 0.00011 -1.10312 D20 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13463 D21 0.00525 -0.00001 -0.00143 0.00372 0.00229 0.00754 D22 1.02722 0.00004 0.00100 0.00340 0.00440 1.03162 D23 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D24 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01745 D25 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D26 3.13911 0.00017 0.00174 0.00153 0.00328 -3.14080 D27 0.00472 -0.00019 -0.00318 -0.00161 -0.00478 -0.00006 D28 -0.00510 0.00022 0.00388 0.00142 0.00530 0.00020 D29 -3.13948 -0.00014 -0.00104 -0.00172 -0.00276 3.14094 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-4.109177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297575 -4.524288 -0.002245 2 6 0 -1.817871 -3.315532 -0.007747 3 6 0 -1.010748 -2.027706 -0.007662 4 6 0 -1.907146 -0.772279 -0.005001 5 6 0 -1.100023 0.515547 -0.005112 6 6 0 -1.620295 1.724289 0.004425 7 1 0 -0.234815 -4.687153 0.002776 8 1 0 -1.912572 -5.403883 -0.003304 9 1 0 -2.888359 -3.202478 -0.013280 10 1 0 -0.369030 -2.001793 -0.883251 11 1 0 -0.366118 -2.003549 0.865822 12 1 0 -2.551644 -0.796468 -0.878595 13 1 0 -2.548997 -0.798159 0.870479 14 1 0 -0.029559 0.402508 -0.014271 15 1 0 -1.005302 2.603886 0.003145 16 1 0 -2.683033 1.887140 0.013145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315990 0.000000 3 C 2.513011 1.519850 0.000000 4 C 3.801205 2.544821 1.542606 0.000000 5 C 5.043707 3.897753 2.544821 1.519850 0.000000 6 C 6.256909 5.043707 3.801205 2.513011 1.315990 7 H 1.075178 2.094641 2.770350 4.257110 5.274157 8 H 1.073270 2.090502 3.494550 4.631607 5.974939 9 H 2.068308 1.076455 2.214846 2.620823 4.125763 10 H 2.828666 2.142793 1.085877 2.156114 2.764504 11 H 2.824054 2.142897 1.085867 2.156183 2.764596 12 H 4.029556 2.764504 2.156114 1.085877 2.142793 13 H 4.026381 2.764596 2.156183 1.085867 2.142897 14 H 5.087370 4.125763 2.620823 2.214846 1.076455 15 H 7.134166 5.974939 4.631607 3.494550 2.090502 16 H 6.559432 5.274157 4.257110 2.770350 2.094641 6 7 8 9 10 6 C 0.000000 7 H 6.559432 0.000000 8 H 7.134166 1.824447 0.000000 9 H 5.087370 3.040693 2.407996 0.000000 10 H 4.029556 2.830939 3.838105 2.923271 0.000000 11 H 4.026381 2.822023 3.835254 2.927789 1.749076 12 H 2.828666 4.613235 4.733162 2.578959 2.493318 13 H 2.824054 4.607887 4.730880 2.583979 3.045745 14 H 2.068308 5.093826 6.104100 4.600941 2.578959 15 H 1.073270 7.331637 8.059004 6.104100 4.733162 16 H 1.075178 7.015355 7.331637 5.093826 4.613235 11 12 13 14 15 11 H 0.000000 12 H 3.045745 0.000000 13 H 2.493582 1.749076 0.000000 14 H 2.583979 2.923271 2.927789 0.000000 15 H 4.730880 3.838105 3.835254 2.407996 0.000000 16 H 4.607887 2.830939 2.822023 3.040693 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087014 2.933535 -0.004946 2 6 0 -1.087014 1.617566 0.002573 3 6 0 0.163508 0.753773 0.002475 4 6 0 -0.163508 -0.753773 0.002475 5 6 0 1.087014 -1.617566 0.002573 6 6 0 1.087014 -2.933535 -0.004946 7 1 0 -0.175240 3.503297 -0.011817 8 1 0 -1.999663 3.498319 -0.003777 9 1 0 -2.025579 1.090501 0.009919 10 1 0 0.764123 0.985025 0.877068 11 1 0 0.764232 0.985108 -0.872008 12 1 0 -0.764123 -0.985025 0.877068 13 1 0 -0.764232 -0.985108 -0.872008 14 1 0 2.025579 -1.090501 0.009919 15 1 0 1.999663 -3.498319 -0.003777 16 1 0 0.175240 -3.503297 -0.011817 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1198353 1.2729070 1.2184052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0792927531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685396861 A.U. after 9 cycles Convg = 0.4220D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039671 -0.000005752 -0.000044788 2 6 0.000017738 0.000047417 -0.000012851 3 6 0.000028698 -0.000069458 0.000044658 4 6 -0.000028556 0.000069370 0.000044886 5 6 -0.000017779 -0.000047392 -0.000012888 6 6 -0.000039813 0.000005840 -0.000044650 7 1 0.000015998 0.000011670 0.000040998 8 1 -0.000024805 0.000040896 0.000015665 9 1 -0.000025749 -0.000001091 -0.000004179 10 1 -0.000030840 0.000007551 -0.000053886 11 1 -0.000017851 -0.000009054 0.000014400 12 1 0.000030669 -0.000007445 -0.000053999 13 1 0.000017896 0.000009025 0.000014361 14 1 0.000025736 0.000001099 -0.000004259 15 1 0.000024854 -0.000040927 0.000015506 16 1 -0.000015868 -0.000011751 0.000041026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069458 RMS 0.000031485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091058 RMS 0.000027025 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.28D-06 DEPred=-4.11D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1334D-02 Trust test= 1.04D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00178 0.00237 0.00237 0.01250 0.01333 Eigenvalues --- 0.02681 0.02681 0.02682 0.03967 0.03967 Eigenvalues --- 0.04957 0.05133 0.05320 0.09158 0.09266 Eigenvalues --- 0.12745 0.12753 0.14482 0.15136 0.16000 Eigenvalues --- 0.16000 0.16000 0.16232 0.20213 0.21962 Eigenvalues --- 0.22000 0.24231 0.27907 0.28519 0.30066 Eigenvalues --- 0.36851 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37256 0.37545 Eigenvalues --- 0.53930 0.589191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.04296836D-07. DIIS coeffs: 0.80431 0.09087 0.10482 Iteration 1 RMS(Cart)= 0.00651653 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 2.68D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48686 -0.00003 -0.00010 0.00008 -0.00001 2.48685 R2 2.03179 0.00001 0.00006 -0.00008 -0.00002 2.03177 R3 2.02819 -0.00002 -0.00005 0.00002 -0.00003 2.02816 R4 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R5 2.03421 0.00003 0.00006 -0.00007 0.00000 2.03420 R6 2.91510 -0.00002 -0.00011 0.00019 0.00007 2.91518 R7 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R8 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R9 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R10 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R11 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R12 2.48686 -0.00003 -0.00010 0.00008 -0.00001 2.48685 R13 2.03421 0.00003 0.00006 -0.00007 0.00000 2.03420 R14 2.02819 -0.00002 -0.00005 0.00002 -0.00003 2.02816 R15 2.03179 0.00001 0.00006 -0.00008 -0.00002 2.03177 A1 2.12934 0.00001 -0.00011 0.00020 0.00010 2.12944 A2 2.12494 -0.00005 -0.00004 -0.00036 -0.00040 2.12454 A3 2.02891 0.00004 0.00014 0.00016 0.00030 2.02921 A4 2.17527 -0.00004 -0.00030 0.00020 -0.00010 2.17518 A5 2.08250 0.00002 0.00054 -0.00093 -0.00039 2.08211 A6 2.02541 0.00002 -0.00024 0.00073 0.00049 2.02590 A7 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A8 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A9 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A10 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A11 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A12 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A13 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A14 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A15 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A16 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A17 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A18 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A19 2.17527 -0.00004 -0.00030 0.00020 -0.00010 2.17518 A20 2.02541 0.00002 -0.00024 0.00073 0.00049 2.02590 A21 2.08250 0.00002 0.00054 -0.00093 -0.00039 2.08211 A22 2.12494 -0.00005 -0.00004 -0.00036 -0.00040 2.12454 A23 2.12934 0.00001 -0.00011 0.00020 0.00010 2.12944 A24 2.02891 0.00004 0.00014 0.00016 0.00030 2.02921 D1 -0.00006 0.00003 -0.00023 -0.00001 -0.00024 -0.00030 D2 3.14094 0.00004 0.00016 0.00057 0.00072 -3.14152 D3 -3.14080 -0.00002 0.00000 0.00004 0.00004 -3.14076 D4 0.00020 -0.00001 0.00039 0.00062 0.00101 0.00121 D5 -3.13463 0.00002 -0.00060 0.00895 0.00835 -3.12628 D6 1.03162 0.00004 -0.00049 0.00904 0.00855 1.04017 D7 -1.01745 0.00001 -0.00083 0.00912 0.00829 -1.00917 D8 0.00754 0.00001 -0.00097 0.00839 0.00741 0.01495 D9 -2.10940 0.00003 -0.00087 0.00848 0.00761 -2.10179 D10 2.12471 0.00000 -0.00121 0.00856 0.00735 2.13206 D11 -3.14145 0.00000 -0.00010 0.00014 0.00004 -3.14141 D12 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D13 1.01930 0.00001 0.00021 -0.00012 0.00009 1.01940 D14 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D15 1.10286 -0.00002 -0.00041 -0.00003 -0.00045 1.10242 D16 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D17 1.01930 0.00001 0.00021 -0.00012 0.00009 1.01940 D18 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D19 -1.10312 0.00002 0.00053 -0.00038 0.00015 -1.10297 D20 -3.13463 0.00002 -0.00060 0.00895 0.00835 -3.12628 D21 0.00754 0.00001 -0.00097 0.00839 0.00741 0.01495 D22 1.03162 0.00004 -0.00049 0.00904 0.00855 1.04017 D23 -2.10940 0.00003 -0.00087 0.00848 0.00761 -2.10179 D24 -1.01745 0.00001 -0.00083 0.00912 0.00829 -1.00917 D25 2.12471 0.00000 -0.00121 0.00856 0.00735 2.13206 D26 -3.14080 -0.00002 0.00000 0.00004 0.00004 -3.14076 D27 -0.00006 0.00003 -0.00023 -0.00001 -0.00024 -0.00030 D28 0.00020 -0.00001 0.00039 0.00062 0.00101 0.00121 D29 3.14094 0.00004 0.00016 0.00057 0.00072 -3.14152 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.025792 0.001800 NO RMS Displacement 0.006517 0.001200 NO Predicted change in Energy=-1.128554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297504 -4.523941 0.003365 2 6 0 -1.817764 -3.315251 -0.011176 3 6 0 -1.010680 -2.027674 -0.011063 4 6 0 -1.907224 -0.772303 -0.008401 5 6 0 -1.100141 0.515274 -0.008542 6 6 0 -1.620348 1.723931 0.010034 7 1 0 -0.234830 -4.686835 0.016425 8 1 0 -1.912806 -5.403301 0.001792 9 1 0 -2.888240 -3.202684 -0.023894 10 1 0 -0.369136 -2.001799 -0.886766 11 1 0 -0.366118 -2.003509 0.862428 12 1 0 -2.551549 -0.796455 -0.882110 13 1 0 -2.549007 -0.798192 0.867085 14 1 0 -0.029711 0.402735 -0.024884 15 1 0 -1.005052 2.603294 0.008239 16 1 0 -2.682975 1.886795 0.026792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315984 0.000000 3 C 2.512732 1.519618 0.000000 4 C 3.800879 2.544522 1.542645 0.000000 5 C 5.043092 3.897167 2.544522 1.519618 0.000000 6 C 6.256212 5.043092 3.800879 2.512732 1.315984 7 H 1.075166 2.094680 2.770169 4.256886 5.273644 8 H 1.073253 2.090252 3.494117 4.631013 5.974116 9 H 2.068069 1.076454 2.214959 2.620950 4.125620 10 H 2.831148 2.142507 1.085866 2.156131 2.764291 11 H 2.821001 2.142692 1.085832 2.156205 2.764353 12 H 4.031235 2.764291 2.156131 1.085866 2.142507 13 H 4.024112 2.764353 2.156205 1.085832 2.142692 14 H 5.087262 4.125620 2.620950 2.214959 1.076454 15 H 7.133235 5.974116 4.631013 3.494117 2.090252 16 H 6.558782 5.273644 4.256886 2.770169 2.094680 6 7 8 9 10 6 C 0.000000 7 H 6.558782 0.000000 8 H 7.133235 1.824593 0.000000 9 H 5.087262 3.040546 2.407250 0.000000 10 H 4.031235 2.836055 3.839618 2.921055 0.000000 11 H 4.024112 2.816593 3.832952 2.929964 1.749198 12 H 2.831148 4.616234 4.734165 2.576788 2.493152 13 H 2.821001 4.604409 4.728691 2.586600 3.045735 14 H 2.068069 5.093869 6.103836 4.601112 2.576788 15 H 1.073253 7.330709 8.057893 6.103836 4.734165 16 H 1.075166 7.014709 7.330709 5.093869 4.616234 11 12 13 14 15 11 H 0.000000 12 H 3.045735 0.000000 13 H 2.493555 1.749198 0.000000 14 H 2.586600 2.921055 2.929964 0.000000 15 H 4.728691 3.839618 3.832952 2.407250 0.000000 16 H 4.604409 2.836055 2.816593 3.040546 1.824593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086781 2.933249 -0.010821 2 6 0 -1.086781 1.617370 0.005738 3 6 0 0.163595 0.753774 0.005610 4 6 0 -0.163595 -0.753774 0.005610 5 6 0 1.086781 -1.617370 0.005738 6 6 0 1.086781 -2.933249 -0.010821 7 1 0 -0.175099 3.502981 -0.025730 8 1 0 -1.999609 3.497709 -0.009138 9 1 0 -2.025527 1.090779 0.020267 10 1 0 0.764039 0.984985 0.880318 11 1 0 0.764263 0.985066 -0.868880 12 1 0 -0.764039 -0.984985 0.880318 13 1 0 -0.764263 -0.985066 -0.868880 14 1 0 2.025527 -1.090779 0.020267 15 1 0 1.999609 -3.497709 -0.009138 16 1 0 0.175099 -3.502981 -0.025730 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1156168 1.2731811 1.2186766 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0931820930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685399447 A.U. after 9 cycles Convg = 0.4880D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000629 -0.000010617 -0.000074973 2 6 0.000001902 -0.000093208 0.000113775 3 6 -0.000045809 0.000010158 0.000049920 4 6 0.000045968 -0.000010256 0.000049754 5 6 -0.000001540 0.000092984 0.000113964 6 6 0.000000391 0.000010765 -0.000074953 7 1 0.000016465 -0.000001123 0.000047365 8 1 0.000007198 -0.000000605 0.000021601 9 1 -0.000020162 0.000054728 -0.000080938 10 1 -0.000017160 0.000033245 -0.000069013 11 1 0.000016056 -0.000011023 -0.000007687 12 1 0.000016941 -0.000033109 -0.000069133 13 1 -0.000016080 0.000011038 -0.000007614 14 1 0.000019904 -0.000054568 -0.000081110 15 1 -0.000007130 0.000000562 0.000021625 16 1 -0.000016314 0.000001029 0.000047419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113964 RMS 0.000046391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056492 RMS 0.000028596 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.59D-06 DEPred=-1.13D-06 R= 2.29D+00 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 8.4853D-01 8.2837D-02 Trust test= 2.29D+00 RLast= 2.76D-02 DXMaxT set to 5.05D-01 Eigenvalues --- -0.00334 0.00237 0.00237 0.00825 0.01249 Eigenvalues --- 0.02360 0.02681 0.02681 0.02781 0.03969 Eigenvalues --- 0.03969 0.05153 0.05321 0.09156 0.09188 Eigenvalues --- 0.12690 0.12744 0.13215 0.14333 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.19903 0.21962 Eigenvalues --- 0.22000 0.24146 0.26959 0.28519 0.29454 Eigenvalues --- 0.36411 0.37173 0.37202 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37350 Eigenvalues --- 0.53930 0.590391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-3.34678303D-03 EMin=-3.34186863D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -1.28D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.10145309 RMS(Int)= 0.00544988 Iteration 2 RMS(Cart)= 0.00674002 RMS(Int)= 0.00010984 Iteration 3 RMS(Cart)= 0.00002449 RMS(Int)= 0.00010803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010803 ClnCor: largest displacement from symmetrization is 3.30D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48685 0.00002 0.00000 0.00030 0.00030 2.48715 R2 2.03177 0.00002 0.00000 -0.00042 -0.00042 2.03135 R3 2.02816 0.00000 0.00000 0.00109 0.00109 2.02924 R4 2.87166 0.00004 0.00000 0.00502 0.00502 2.87668 R5 2.03420 0.00003 0.00000 -0.00032 -0.00032 2.03389 R6 2.91518 -0.00001 0.00000 0.00313 0.00313 2.91831 R7 2.05199 0.00005 0.00000 0.00130 0.00130 2.05329 R8 2.05193 0.00000 0.00000 -0.00041 -0.00041 2.05151 R9 2.87166 0.00004 0.00000 0.00502 0.00502 2.87668 R10 2.05199 0.00005 0.00000 0.00130 0.00130 2.05329 R11 2.05193 0.00000 0.00000 -0.00041 -0.00041 2.05151 R12 2.48685 0.00002 0.00000 0.00030 0.00030 2.48715 R13 2.03420 0.00003 0.00000 -0.00032 -0.00032 2.03389 R14 2.02816 0.00000 0.00000 0.00109 0.00109 2.02924 R15 2.03177 0.00002 0.00000 -0.00042 -0.00042 2.03135 A1 2.12944 -0.00001 0.00000 -0.00067 -0.00087 2.12857 A2 2.12454 0.00001 0.00000 0.00520 0.00500 2.12954 A3 2.02921 0.00000 0.00000 -0.00457 -0.00477 2.02444 A4 2.17518 0.00000 0.00000 0.00610 0.00580 2.18098 A5 2.08211 0.00005 0.00000 -0.00140 -0.00170 2.08040 A6 2.02590 -0.00005 0.00000 -0.00469 -0.00499 2.02091 A7 1.96151 0.00004 0.00000 0.00629 0.00628 1.96779 A8 1.91125 0.00000 0.00000 0.00025 0.00026 1.91151 A9 1.91154 -0.00001 0.00000 0.00235 0.00233 1.91387 A10 1.90219 -0.00003 0.00000 -0.00325 -0.00326 1.89894 A11 1.90233 -0.00002 0.00000 0.00038 0.00036 1.90269 A12 1.87287 0.00002 0.00000 -0.00665 -0.00666 1.86622 A13 1.96151 0.00004 0.00000 0.00629 0.00628 1.96779 A14 1.90219 -0.00003 0.00000 -0.00325 -0.00326 1.89894 A15 1.90233 -0.00002 0.00000 0.00038 0.00036 1.90269 A16 1.91125 0.00000 0.00000 0.00025 0.00026 1.91151 A17 1.91154 -0.00001 0.00000 0.00235 0.00233 1.91387 A18 1.87287 0.00002 0.00000 -0.00665 -0.00666 1.86622 A19 2.17518 0.00000 0.00000 0.00610 0.00580 2.18098 A20 2.02590 -0.00005 0.00000 -0.00469 -0.00499 2.02091 A21 2.08211 0.00005 0.00000 -0.00140 -0.00170 2.08040 A22 2.12454 0.00001 0.00000 0.00520 0.00500 2.12954 A23 2.12944 -0.00001 0.00000 -0.00067 -0.00087 2.12857 A24 2.02921 0.00000 0.00000 -0.00457 -0.00477 2.02444 D1 -0.00030 0.00005 0.00000 0.00924 0.00926 0.00896 D2 -3.14152 0.00003 0.00000 -0.03845 -0.03847 3.10320 D3 -3.14076 -0.00001 0.00000 0.04792 0.04794 -3.09282 D4 0.00121 -0.00003 0.00000 0.00023 0.00021 0.00141 D5 -3.12628 0.00002 0.00000 0.11609 0.11611 -3.01017 D6 1.04017 0.00003 0.00000 0.11586 0.11588 1.15605 D7 -1.00917 0.00002 0.00000 0.12240 0.12243 -0.88674 D8 0.01495 0.00004 0.00000 0.16240 0.16238 0.17733 D9 -2.10179 0.00006 0.00000 0.16217 0.16215 -1.93964 D10 2.13206 0.00004 0.00000 0.16871 0.16870 2.30077 D11 -3.14141 0.00000 0.00000 0.00262 0.00263 -3.13878 D12 -1.01950 0.00000 0.00000 0.00482 0.00481 -1.01468 D13 1.01940 0.00000 0.00000 -0.00475 -0.00475 1.01465 D14 -1.01950 0.00000 0.00000 0.00482 0.00481 -1.01468 D15 1.10242 0.00000 0.00000 0.00701 0.00700 1.10942 D16 3.14131 0.00000 0.00000 -0.00256 -0.00256 3.13875 D17 1.01940 0.00000 0.00000 -0.00475 -0.00475 1.01465 D18 3.14131 0.00000 0.00000 -0.00256 -0.00256 3.13875 D19 -1.10297 0.00000 0.00000 -0.01213 -0.01213 -1.11510 D20 -3.12628 0.00002 0.00000 0.11609 0.11611 -3.01017 D21 0.01495 0.00004 0.00000 0.16240 0.16238 0.17733 D22 1.04017 0.00003 0.00000 0.11586 0.11588 1.15605 D23 -2.10179 0.00006 0.00000 0.16217 0.16215 -1.93964 D24 -1.00917 0.00002 0.00000 0.12240 0.12243 -0.88674 D25 2.13206 0.00004 0.00000 0.16871 0.16870 2.30077 D26 -3.14076 -0.00001 0.00000 0.04792 0.04794 -3.09282 D27 -0.00030 0.00005 0.00000 0.00924 0.00926 0.00896 D28 0.00121 -0.00003 0.00000 0.00023 0.00021 0.00141 D29 -3.14152 0.00003 0.00000 -0.03845 -0.03847 3.10320 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.400448 0.001800 NO RMS Displacement 0.101292 0.001200 NO Predicted change in Energy=-4.899759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304303 -4.527534 0.091399 2 6 0 -1.814819 -3.322423 -0.047556 3 6 0 -1.011623 -2.029289 -0.045584 4 6 0 -1.906391 -0.770620 -0.042921 5 6 0 -1.103202 0.522517 -0.044898 6 6 0 -1.613270 1.727351 0.098053 7 1 0 -0.250037 -4.686518 0.228332 8 1 0 -1.910723 -5.412185 0.038914 9 1 0 -2.872265 -3.216595 -0.217848 10 1 0 -0.368571 -1.999949 -0.920926 11 1 0 -0.362672 -2.003796 0.824342 12 1 0 -2.552223 -0.798237 -0.916272 13 1 0 -2.552575 -0.797830 0.829011 14 1 0 -0.046303 0.417028 -0.218759 15 1 0 -1.007017 2.612105 0.045385 16 1 0 -2.667095 1.886061 0.238650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316141 0.000000 3 C 2.519058 1.522275 0.000000 4 C 3.807224 2.553449 1.544301 0.000000 5 C 5.055891 3.910239 2.553449 1.522275 0.000000 6 C 6.262515 5.055891 3.807224 2.519058 1.316141 7 H 1.074944 2.094138 2.777753 4.260440 5.285508 8 H 1.073828 2.093748 3.501357 4.642288 5.989975 9 H 2.067051 1.076286 2.213901 2.635584 4.140103 10 H 2.879077 2.145541 1.086555 2.155698 2.769467 11 H 2.791618 2.146558 1.085615 2.157763 2.772404 12 H 4.059601 2.769467 2.155698 1.086555 2.145541 13 H 4.001619 2.772404 2.157763 1.085615 2.146558 14 H 5.111503 4.140103 2.635584 2.213901 1.076286 15 H 7.145974 5.989975 4.642288 3.501357 2.093748 16 H 6.558437 5.285508 4.260440 2.777753 2.094138 6 7 8 9 10 6 C 0.000000 7 H 6.558437 0.000000 8 H 7.145974 1.822183 0.000000 9 H 5.111503 3.039051 2.410623 0.000000 10 H 4.059601 2.924466 3.865602 2.871067 0.000000 11 H 4.001619 2.750438 3.824980 2.975752 1.745283 12 H 2.879077 4.661428 4.755251 2.537455 2.492482 13 H 2.791618 4.558991 4.725304 2.654909 3.045857 14 H 2.067051 5.127142 6.125536 4.603181 2.537455 15 H 1.073828 7.340054 8.075021 6.125536 4.755251 16 H 1.074944 7.002934 7.340054 5.127142 4.661428 11 12 13 14 15 11 H 0.000000 12 H 3.045857 0.000000 13 H 2.500011 1.745283 0.000000 14 H 2.654909 2.871067 2.975752 0.000000 15 H 4.725304 3.865602 3.824980 2.410623 0.000000 16 H 4.558991 2.924466 2.750438 3.039051 1.822183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042223 3.130973 -0.095122 2 6 0 -0.424527 1.908473 0.045831 3 6 0 0.424527 0.644975 0.043857 4 6 0 -0.424527 -0.644975 0.043857 5 6 0 0.424527 -1.908473 0.045831 6 6 0 -0.042223 -3.130973 -0.095122 7 1 0 1.089895 3.327522 -0.233888 8 1 0 -0.595453 3.993360 -0.042546 9 1 0 -1.477231 1.764967 0.217908 10 1 0 1.069576 0.639628 0.918205 11 1 0 1.072623 0.641866 -0.827074 12 1 0 -1.069576 -0.639628 0.918205 13 1 0 -1.072623 -0.641866 -0.827074 14 1 0 1.477231 -1.764967 0.217908 15 1 0 0.595453 -3.993360 -0.042546 16 1 0 -1.089895 -3.327522 -0.233888 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9026920 1.2668778 1.2151699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7891495983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685472471 A.U. after 12 cycles Convg = 0.7835D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331218 0.000103644 -0.001829911 2 6 -0.000257451 0.001528962 -0.003432150 3 6 0.001614079 0.000058553 0.001995945 4 6 -0.001607728 -0.000062491 0.002000946 5 6 0.000246537 -0.001522194 -0.003435957 6 6 -0.001337027 -0.000100042 -0.001825872 7 1 0.000134333 0.000208440 0.001491077 8 1 -0.000523891 0.000888799 0.001185529 9 1 -0.000497799 0.000121729 0.000998477 10 1 -0.000808322 -0.000403742 -0.000563421 11 1 -0.000091664 -0.000287661 0.000155208 12 1 0.000806529 0.000404854 -0.000565190 13 1 0.000092158 0.000287355 0.000155483 14 1 0.000500970 -0.000123695 0.000996648 15 1 0.000527654 -0.000891132 0.001182104 16 1 -0.000129594 -0.000211379 0.001491083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435957 RMS 0.001175637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002518638 RMS 0.000895399 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.30D-05 DEPred=-4.90D-04 R= 1.49D-01 Trust test= 1.49D-01 RLast= 5.05D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- -15.01907 0.00000 0.00237 0.00237 0.01254 Eigenvalues --- 0.02120 0.02675 0.02681 0.02686 0.03873 Eigenvalues --- 0.03918 0.04801 0.05309 0.09052 0.09219 Eigenvalues --- 0.11176 0.12790 0.12943 0.13168 0.15224 Eigenvalues --- 0.15990 0.16000 0.16000 0.17557 0.20344 Eigenvalues --- 0.21955 0.22003 0.24517 0.28498 0.28519 Eigenvalues --- 0.35961 0.36960 0.37190 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37291 Eigenvalues --- 0.53930 0.586531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50190774D+01 EMin=-1.50190737D+01 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -7.38D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.17155663 RMS(Int)= 0.00466396 Iteration 2 RMS(Cart)= 0.00535380 RMS(Int)= 0.00115128 Iteration 3 RMS(Cart)= 0.00002945 RMS(Int)= 0.00115110 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115110 ClnCor: largest displacement from symmetrization is 8.75D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 -0.00064 0.00000 -0.04824 -0.04824 2.43891 R2 2.03135 0.00029 0.00000 0.01977 0.01977 2.05112 R3 2.02924 -0.00049 0.00000 -0.03379 -0.03379 1.99546 R4 2.87668 -0.00252 0.00000 -0.17385 -0.17385 2.70283 R5 2.03389 0.00034 0.00000 0.02291 0.02291 2.05680 R6 2.91831 -0.00129 0.00000 -0.08841 -0.08841 2.82990 R7 2.05329 -0.00004 0.00000 -0.00361 -0.00361 2.04968 R8 2.05151 0.00006 0.00000 0.00551 0.00551 2.05703 R9 2.87668 -0.00252 0.00000 -0.17385 -0.17385 2.70283 R10 2.05329 -0.00004 0.00000 -0.00361 -0.00361 2.04968 R11 2.05151 0.00006 0.00000 0.00551 0.00551 2.05703 R12 2.48715 -0.00064 0.00000 -0.04824 -0.04824 2.43891 R13 2.03389 0.00034 0.00000 0.02291 0.02291 2.05680 R14 2.02924 -0.00049 0.00000 -0.03379 -0.03379 1.99546 R15 2.03135 0.00029 0.00000 0.01977 0.01977 2.05112 A1 2.12857 0.00031 0.00000 0.02149 0.01835 2.14692 A2 2.12954 -0.00087 0.00000 -0.06042 -0.06356 2.06598 A3 2.02444 0.00064 0.00000 0.04374 0.04058 2.06502 A4 2.18098 -0.00148 0.00000 -0.10243 -0.10331 2.07767 A5 2.08040 0.00078 0.00000 0.05391 0.05303 2.13343 A6 2.02091 0.00074 0.00000 0.05153 0.05066 2.07158 A7 1.96779 -0.00165 0.00000 -0.11614 -0.11590 1.85189 A8 1.91151 -0.00002 0.00000 -0.00112 -0.00017 1.91134 A9 1.91387 0.00049 0.00000 0.03340 0.03359 1.94746 A10 1.89894 0.00076 0.00000 0.05402 0.05230 1.95124 A11 1.90269 0.00040 0.00000 0.02879 0.02821 1.93090 A12 1.86622 0.00011 0.00000 0.00756 0.00593 1.87215 A13 1.96779 -0.00165 0.00000 -0.11614 -0.11590 1.85189 A14 1.89894 0.00076 0.00000 0.05402 0.05230 1.95124 A15 1.90269 0.00040 0.00000 0.02879 0.02821 1.93090 A16 1.91151 -0.00002 0.00000 -0.00112 -0.00017 1.91134 A17 1.91387 0.00049 0.00000 0.03340 0.03359 1.94746 A18 1.86622 0.00011 0.00000 0.00756 0.00593 1.87215 A19 2.18098 -0.00148 0.00000 -0.10243 -0.10331 2.07767 A20 2.02091 0.00074 0.00000 0.05153 0.05066 2.07158 A21 2.08040 0.00078 0.00000 0.05391 0.05303 2.13343 A22 2.12954 -0.00087 0.00000 -0.06042 -0.06356 2.06598 A23 2.12857 0.00031 0.00000 0.02149 0.01835 2.14692 A24 2.02444 0.00064 0.00000 0.04374 0.04058 2.06502 D1 0.00896 0.00068 0.00000 0.04010 0.03983 0.04879 D2 3.10320 0.00184 0.00000 0.12183 0.12180 -3.05819 D3 -3.09282 -0.00168 0.00000 -0.11202 -0.11200 3.07837 D4 0.00141 -0.00052 0.00000 -0.03029 -0.03003 -0.02861 D5 -3.01017 0.00098 0.00000 0.06576 0.06646 -2.94371 D6 1.15605 0.00113 0.00000 0.07549 0.07471 1.23075 D7 -0.88674 0.00072 0.00000 0.04761 0.04741 -0.83933 D8 0.17733 -0.00015 0.00000 -0.01372 -0.01283 0.16451 D9 -1.93964 0.00000 0.00000 -0.00398 -0.00458 -1.94422 D10 2.30077 -0.00041 0.00000 -0.03186 -0.03188 2.26889 D11 -3.13878 0.00027 0.00000 0.01779 0.01870 -3.12008 D12 -1.01468 -0.00031 0.00000 -0.02220 -0.02265 -1.03733 D13 1.01465 0.00047 0.00000 0.03248 0.03338 1.04803 D14 -1.01468 -0.00031 0.00000 -0.02220 -0.02265 -1.03733 D15 1.10942 -0.00089 0.00000 -0.06219 -0.06399 1.04543 D16 3.13875 -0.00011 0.00000 -0.00752 -0.00797 3.13078 D17 1.01465 0.00047 0.00000 0.03248 0.03338 1.04803 D18 3.13875 -0.00011 0.00000 -0.00752 -0.00797 3.13078 D19 -1.11510 0.00066 0.00000 0.04716 0.04806 -1.06705 D20 -3.01017 0.00098 0.00000 0.06576 0.06646 -2.94371 D21 0.17733 -0.00015 0.00000 -0.01372 -0.01283 0.16451 D22 1.15605 0.00113 0.00000 0.07549 0.07471 1.23075 D23 -1.93964 0.00000 0.00000 -0.00398 -0.00458 -1.94422 D24 -0.88674 0.00072 0.00000 0.04761 0.04741 -0.83933 D25 2.30077 -0.00041 0.00000 -0.03186 -0.03188 2.26889 D26 -3.09282 -0.00168 0.00000 -0.11202 -0.11200 3.07837 D27 0.00896 0.00068 0.00000 0.04010 0.03983 0.04879 D28 0.00141 -0.00052 0.00000 -0.03029 -0.03003 -0.02861 D29 3.10320 0.00184 0.00000 0.12183 0.12180 -3.05819 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.494214 0.001800 NO RMS Displacement 0.174912 0.001200 NO Predicted change in Energy=-1.912588D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288304 -4.305236 0.108654 2 6 0 -1.824014 -3.151214 -0.107999 3 6 0 -0.993861 -1.986598 -0.093394 4 6 0 -1.924305 -0.813217 -0.090759 5 6 0 -1.094199 0.351428 -0.105708 6 6 0 -1.629214 1.505019 0.114921 7 1 0 -0.237188 -4.433887 0.346784 8 1 0 -1.919120 -5.150883 0.153170 9 1 0 -2.893204 -3.028798 -0.270738 10 1 0 -0.351053 -1.988936 -0.967034 11 1 0 -0.348201 -1.966103 0.782737 12 1 0 -2.569886 -0.809160 -0.962345 13 1 0 -2.567177 -0.835441 0.787377 14 1 0 -0.025532 0.229336 -0.272085 15 1 0 -0.998257 2.350578 0.159098 16 1 0 -2.679567 1.633196 0.356644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.290616 0.000000 3 C 2.345975 1.430278 0.000000 4 C 3.555061 2.340211 1.497516 0.000000 5 C 4.665634 3.577867 2.340211 1.430278 0.000000 6 C 5.820250 4.665634 3.555061 2.345975 1.290616 7 H 1.085404 2.090477 2.599140 4.018340 4.882463 8 H 1.055950 2.018893 3.305994 4.344522 5.569824 9 H 2.085410 1.088410 2.173737 2.424862 3.832698 10 H 2.720439 2.063600 1.084645 2.150649 2.602201 11 H 2.609544 2.091870 1.088532 2.139216 2.591678 12 H 3.874538 2.602201 2.150649 1.084645 2.063600 13 H 3.759742 2.591678 2.139216 1.088532 2.091870 14 H 4.722488 3.832698 2.424862 2.173737 1.088410 15 H 6.662322 5.569824 4.344522 3.305994 2.018893 16 H 6.104268 4.882463 4.018340 2.599140 2.090477 6 7 8 9 10 6 C 0.000000 7 H 6.104268 0.000000 8 H 6.662322 1.838604 0.000000 9 H 4.722488 3.067577 2.373138 0.000000 10 H 3.874538 2.777925 3.702917 2.833490 0.000000 11 H 3.759742 2.508452 3.606517 2.952315 1.749922 12 H 2.720439 4.504880 4.529728 2.347264 2.512989 13 H 2.609544 4.309499 4.409676 2.456973 3.052821 14 H 2.085410 4.708868 5.719551 4.340389 2.347264 15 H 1.055950 6.829598 7.557774 5.719551 4.529728 16 H 1.085404 6.540245 6.829598 4.708868 4.504880 11 12 13 14 15 11 H 0.000000 12 H 3.052821 0.000000 13 H 2.490436 1.749922 0.000000 14 H 2.456973 2.833490 2.952315 0.000000 15 H 4.409676 3.702917 3.606517 2.373138 0.000000 16 H 4.309499 2.777925 2.508452 3.067577 1.838604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068135 2.707013 -0.132051 2 6 0 -1.068135 1.435051 0.086591 3 6 0 0.175071 0.728003 0.071813 4 6 0 -0.175071 -0.728003 0.071813 5 6 0 1.068135 -1.435051 0.086591 6 6 0 1.068135 -2.707013 -0.132051 7 1 0 -0.169052 3.265750 -0.371978 8 1 0 -1.996329 3.208529 -0.176397 9 1 0 -1.986314 0.874244 0.251149 10 1 0 0.758081 1.002044 0.944428 11 1 0 0.768481 0.979798 -0.805321 12 1 0 -0.758081 -1.002044 0.944428 13 1 0 -0.768481 -0.979798 -0.805321 14 1 0 1.986314 -0.874244 0.251149 15 1 0 1.996329 -3.208529 -0.176397 16 1 0 0.169052 -3.265750 -0.371978 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5550376 1.4759948 1.4051846 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4293941962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.654425120 A.U. after 12 cycles Convg = 0.6610D-08 -V/T = 1.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807584 -0.037023307 0.013419607 2 6 -0.017037056 -0.028988338 0.000724719 3 6 0.001980970 0.015699280 -0.004001910 4 6 -0.001993728 -0.015691369 -0.004026525 5 6 0.017039364 0.028986907 0.000727693 6 6 -0.000764812 0.036996786 0.013495043 7 1 -0.007878460 0.000071875 -0.004946990 8 1 -0.000693536 -0.019338757 -0.000945348 9 1 0.010852939 -0.004550245 -0.000839854 10 1 -0.000115049 0.006938140 -0.001868457 11 1 -0.002441181 0.001664672 -0.001583255 12 1 0.000109088 -0.006934444 -0.001882482 13 1 0.002436132 -0.001661541 -0.001594284 14 1 -0.010855539 0.004551857 -0.000796387 15 1 0.000690588 0.019340585 -0.000909434 16 1 0.007862697 -0.000062101 -0.004972137 ------------------------------------------------------------------- Cartesian Forces: Max 0.037023307 RMS 0.012269485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081164022 RMS 0.021505743 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 2 3 4 5 6 8 7 DE= 3.10D-02 DEPred=-1.91D+00 R=-1.62D-02 Trust test=-1.62D-02 RLast= 5.04D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.01260 0.02143 Eigenvalues --- 0.02607 0.02681 0.02721 0.04038 0.04588 Eigenvalues --- 0.04599 0.05348 0.07875 0.08292 0.08476 Eigenvalues --- 0.11857 0.12054 0.12514 0.14533 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.19894 0.21799 Eigenvalues --- 0.22001 0.24436 0.28344 0.28519 0.35735 Eigenvalues --- 0.36694 0.37191 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.44499 Eigenvalues --- 0.53930 0.650931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.81484842D-04 EMin= 8.28719812D-06 Quartic linear search produced a step of -0.93865. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.15471885 RMS(Int)= 0.00320504 Iteration 2 RMS(Cart)= 0.00320762 RMS(Int)= 0.00008710 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00008695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008695 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43891 0.04837 0.04528 -0.00016 0.04512 2.48403 R2 2.05112 -0.00872 -0.01855 0.00037 -0.01819 2.03293 R3 1.99546 0.01586 0.03171 -0.00057 0.03114 2.02660 R4 2.70283 0.08116 0.16318 -0.00211 0.16107 2.86391 R5 2.05680 -0.01105 -0.02151 0.00044 -0.02107 2.03573 R6 2.82990 0.04232 0.08299 -0.00097 0.08201 2.91191 R7 2.04968 0.00142 0.00339 0.00020 0.00359 2.05327 R8 2.05703 -0.00269 -0.00517 -0.00029 -0.00546 2.05157 R9 2.70283 0.08116 0.16318 -0.00211 0.16107 2.86391 R10 2.04968 0.00142 0.00339 0.00020 0.00359 2.05327 R11 2.05703 -0.00269 -0.00517 -0.00029 -0.00546 2.05157 R12 2.43891 0.04837 0.04528 -0.00016 0.04512 2.48403 R13 2.05680 -0.01105 -0.02151 0.00044 -0.02107 2.03573 R14 1.99546 0.01586 0.03171 -0.00057 0.03114 2.02660 R15 2.05112 -0.00872 -0.01855 0.00037 -0.01819 2.03293 A1 2.14692 -0.00585 -0.01723 0.00039 -0.01696 2.12996 A2 2.06598 0.01382 0.05966 0.00076 0.06029 2.12627 A3 2.06502 -0.00733 -0.03809 -0.00044 -0.03865 2.02637 A4 2.07767 0.03464 0.09697 -0.00032 0.09644 2.17412 A5 2.13343 -0.02046 -0.04978 0.00041 -0.04957 2.08387 A6 2.07158 -0.01413 -0.04755 0.00024 -0.04752 2.02406 A7 1.85189 0.04698 0.10879 -0.00009 0.10862 1.96051 A8 1.91134 -0.00988 0.00016 -0.00004 0.00008 1.91142 A9 1.94746 -0.01461 -0.03153 0.00270 -0.02894 1.91853 A10 1.95124 -0.01714 -0.04909 0.00023 -0.04877 1.90246 A11 1.93090 -0.01415 -0.02648 0.00095 -0.02565 1.90524 A12 1.87215 0.00785 -0.00557 -0.00362 -0.00910 1.86305 A13 1.85189 0.04698 0.10879 -0.00009 0.10862 1.96051 A14 1.95124 -0.01714 -0.04909 0.00023 -0.04877 1.90246 A15 1.93090 -0.01415 -0.02648 0.00095 -0.02565 1.90524 A16 1.91134 -0.00988 0.00016 -0.00004 0.00008 1.91142 A17 1.94746 -0.01461 -0.03153 0.00270 -0.02894 1.91853 A18 1.87215 0.00785 -0.00557 -0.00362 -0.00910 1.86305 A19 2.07767 0.03464 0.09697 -0.00032 0.09644 2.17412 A20 2.07158 -0.01413 -0.04755 0.00024 -0.04752 2.02406 A21 2.13343 -0.02046 -0.04978 0.00041 -0.04957 2.08387 A22 2.06598 0.01382 0.05966 0.00076 0.06029 2.12627 A23 2.14692 -0.00585 -0.01723 0.00039 -0.01696 2.12996 A24 2.06502 -0.00733 -0.03809 -0.00044 -0.03865 2.02637 D1 0.04879 -0.00220 -0.03738 0.00459 -0.03280 0.01599 D2 -3.05819 -0.00391 -0.11433 -0.00671 -0.12103 3.10397 D3 3.07837 0.00422 0.10512 0.01203 0.11714 -3.08767 D4 -0.02861 0.00251 0.02818 0.00073 0.02892 0.00031 D5 -2.94371 -0.00093 -0.06238 0.06603 0.00355 -2.94016 D6 1.23075 -0.00253 -0.07012 0.06583 -0.00426 1.22649 D7 -0.83933 0.00314 -0.04450 0.06867 0.02422 -0.81511 D8 0.16451 0.00055 0.01204 0.07693 0.08888 0.25339 D9 -1.94422 -0.00105 0.00430 0.07673 0.08107 -1.86315 D10 2.26889 0.00462 0.02992 0.07957 0.10955 2.37844 D11 -3.12008 -0.00318 -0.01755 0.00140 -0.01619 -3.13627 D12 -1.03733 0.00449 0.02126 0.00143 0.02272 -1.01461 D13 1.04803 -0.00640 -0.03133 -0.00235 -0.03372 1.01430 D14 -1.03733 0.00449 0.02126 0.00143 0.02272 -1.01461 D15 1.04543 0.01216 0.06007 0.00146 0.06162 1.10705 D16 3.13078 0.00127 0.00748 -0.00232 0.00518 3.13596 D17 1.04803 -0.00640 -0.03133 -0.00235 -0.03372 1.01430 D18 3.13078 0.00127 0.00748 -0.00232 0.00518 3.13596 D19 -1.06705 -0.00962 -0.04511 -0.00609 -0.05126 -1.11830 D20 -2.94371 -0.00093 -0.06238 0.06603 0.00355 -2.94016 D21 0.16451 0.00055 0.01204 0.07693 0.08888 0.25339 D22 1.23075 -0.00253 -0.07012 0.06583 -0.00426 1.22649 D23 -1.94422 -0.00105 0.00430 0.07673 0.08107 -1.86315 D24 -0.83933 0.00314 -0.04450 0.06867 0.02422 -0.81511 D25 2.26889 0.00462 0.02992 0.07957 0.10955 2.37844 D26 3.07837 0.00422 0.10512 0.01203 0.11714 -3.08767 D27 0.04879 -0.00220 -0.03738 0.00459 -0.03280 0.01599 D28 -0.02861 0.00251 0.02818 0.00073 0.02892 0.00031 D29 -3.05819 -0.00391 -0.11433 -0.00671 -0.12103 3.10397 Item Value Threshold Converged? Maximum Force 0.081164 0.000450 NO RMS Force 0.021506 0.000300 NO Maximum Displacement 0.456477 0.001800 NO RMS Displacement 0.153553 0.001200 NO Predicted change in Energy=-2.881441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309641 -4.506128 0.138458 2 6 0 -1.813373 -3.310961 -0.075365 3 6 0 -1.009935 -2.025949 -0.071647 4 6 0 -1.908162 -0.773910 -0.068986 5 6 0 -1.104736 0.511110 -0.072725 6 6 0 -1.607782 1.705851 0.145053 7 1 0 -0.265643 -4.655833 0.350488 8 1 0 -1.910573 -5.392292 0.077643 9 1 0 -2.858284 -3.213291 -0.318500 10 1 0 -0.366279 -1.997753 -0.946568 11 1 0 -0.358820 -1.999255 0.796658 12 1 0 -2.554596 -0.800383 -0.941911 13 1 0 -2.556515 -0.802317 0.801330 14 1 0 -0.060604 0.413923 -0.319371 15 1 0 -1.007044 2.592136 0.084074 16 1 0 -2.651100 1.855135 0.360694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314492 0.000000 3 C 2.507042 1.515514 0.000000 4 C 3.785593 2.538829 1.540915 0.000000 5 C 5.025859 3.887209 2.538829 1.515514 0.000000 6 C 6.219133 5.025859 3.785593 2.507042 1.314492 7 H 1.075779 2.094158 2.765585 4.235936 5.251713 8 H 1.072429 2.089210 3.487937 4.620710 5.960045 9 H 2.068461 1.077262 2.210681 2.629747 4.123893 10 H 2.891221 2.139530 1.086542 2.155306 2.757410 11 H 2.760743 2.143997 1.085642 2.156681 2.759375 12 H 4.055817 2.757410 2.155306 1.086542 2.139530 13 H 3.963876 2.759375 2.156681 1.085642 2.143997 14 H 5.096725 4.123893 2.629747 2.210681 1.077262 15 H 7.104919 5.960045 4.620710 3.487937 2.089210 16 H 6.504965 5.251713 4.235936 2.765585 2.094158 6 7 8 9 10 6 C 0.000000 7 H 6.504965 0.000000 8 H 7.104919 1.822802 0.000000 9 H 5.096725 3.041423 2.408969 0.000000 10 H 4.055817 2.959370 3.867395 2.842902 0.000000 11 H 3.963876 2.695396 3.799687 2.994124 1.743243 12 H 2.891221 4.666272 4.747618 2.510576 2.494483 13 H 2.760743 4.505657 4.691358 2.675422 3.046531 14 H 2.068461 5.117927 6.106729 4.580796 2.510576 15 H 1.072429 7.290659 8.035390 6.106729 4.747618 16 H 1.075779 6.934207 7.290659 5.117927 4.666272 11 12 13 14 15 11 H 0.000000 12 H 3.046531 0.000000 13 H 2.502508 1.743243 0.000000 14 H 2.675422 2.842902 2.994124 0.000000 15 H 4.691358 3.867395 3.799687 2.408969 0.000000 16 H 4.505657 2.959370 2.695396 3.041423 1.822802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068432 2.920250 -0.143641 2 6 0 -1.068432 1.623593 0.072160 3 6 0 0.170855 0.751275 0.068431 4 6 0 -0.170855 -0.751275 0.068431 5 6 0 1.068432 -1.623593 0.072160 6 6 0 1.068432 -2.920250 -0.143641 7 1 0 -0.164668 3.463191 -0.357477 8 1 0 -1.966192 3.503707 -0.082744 9 1 0 -1.993205 1.128299 0.317050 10 1 0 0.775918 0.976505 0.942355 11 1 0 0.780323 0.978127 -0.800881 12 1 0 -0.775918 -0.976505 0.942355 13 1 0 -0.780323 -0.978127 -0.800881 14 1 0 1.993205 -1.128299 0.317050 15 1 0 1.966192 -3.503707 -0.082744 16 1 0 0.164668 -3.463191 -0.357477 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4470696 1.2811652 1.2308125 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4381879081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685875522 A.U. after 12 cycles Convg = 0.3878D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707281 -0.002060210 -0.001041709 2 6 -0.000392589 0.000114599 -0.003793948 3 6 0.001365706 0.000830521 0.002155331 4 6 -0.001358851 -0.000834772 0.002158020 5 6 0.000380528 -0.000107120 -0.003795395 6 6 -0.001710577 0.002062253 -0.001032216 7 1 -0.000659268 0.000401259 0.001317116 8 1 -0.000788110 -0.000362537 0.001155694 9 1 0.000253674 -0.000015952 0.001013167 10 1 -0.001084179 0.000043530 -0.001062608 11 1 -0.000387569 -0.000391956 0.000255514 12 1 0.001080796 -0.000041432 -0.001066132 13 1 0.000388381 0.000391453 0.000255053 14 1 -0.000250453 0.000013954 0.001013998 15 1 0.000791780 0.000360261 0.001153896 16 1 0.000663449 -0.000403852 0.001314221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795395 RMS 0.001261471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002170373 RMS 0.000835612 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -4.03D-04 DEPred=-2.88D-03 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.58D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Linear search step of 0.515 exceeds DXMaxT= 0.252 scaled by 0.980 Quartic linear search produced a step of 1.95929. Iteration 1 RMS(Cart)= 0.11737452 RMS(Int)= 0.00597228 Iteration 2 RMS(Cart)= 0.00822549 RMS(Int)= 0.00003110 Iteration 3 RMS(Cart)= 0.00002945 RMS(Int)= 0.00001960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001960 ClnCor: largest displacement from symmetrization is 3.06D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48403 0.00217 -0.00611 0.00000 -0.00611 2.47792 R2 2.03293 -0.00044 0.00309 0.00000 0.00309 2.03602 R3 2.02660 0.00068 -0.00518 0.00000 -0.00518 2.02142 R4 2.86391 0.00157 -0.02503 0.00000 -0.02503 2.83887 R5 2.03573 -0.00048 0.00361 0.00000 0.00361 2.03934 R6 2.91191 0.00118 -0.01253 0.00000 -0.01253 2.89937 R7 2.05327 0.00021 -0.00005 0.00000 -0.00005 2.05322 R8 2.05157 -0.00004 0.00010 0.00000 0.00010 2.05167 R9 2.86391 0.00157 -0.02503 0.00000 -0.02503 2.83887 R10 2.05327 0.00021 -0.00005 0.00000 -0.00005 2.05322 R11 2.05157 -0.00004 0.00010 0.00000 0.00010 2.05167 R12 2.48403 0.00217 -0.00611 0.00000 -0.00611 2.47792 R13 2.03573 -0.00048 0.00361 0.00000 0.00361 2.03934 R14 2.02660 0.00068 -0.00518 0.00000 -0.00518 2.02142 R15 2.03293 -0.00044 0.00309 0.00000 0.00309 2.03602 A1 2.12996 -0.00014 0.00273 0.00000 0.00273 2.13269 A2 2.12627 -0.00006 -0.00640 0.00000 -0.00640 2.11987 A3 2.02637 0.00027 0.00378 0.00000 0.00378 2.03015 A4 2.17412 0.00065 -0.01344 0.00000 -0.01348 2.16064 A5 2.08387 -0.00036 0.00678 0.00000 0.00675 2.09061 A6 2.02406 -0.00024 0.00616 0.00000 0.00613 2.03019 A7 1.96051 0.00115 -0.01427 0.00000 -0.01425 1.94626 A8 1.91142 -0.00060 -0.00017 0.00000 -0.00015 1.91127 A9 1.91853 -0.00048 0.00911 0.00000 0.00914 1.92767 A10 1.90246 -0.00039 0.00691 0.00000 0.00687 1.90934 A11 1.90524 -0.00043 0.00501 0.00000 0.00504 1.91029 A12 1.86305 0.00074 -0.00621 0.00000 -0.00624 1.85681 A13 1.96051 0.00115 -0.01427 0.00000 -0.01425 1.94626 A14 1.90246 -0.00039 0.00691 0.00000 0.00687 1.90934 A15 1.90524 -0.00043 0.00501 0.00000 0.00504 1.91029 A16 1.91142 -0.00060 -0.00017 0.00000 -0.00015 1.91127 A17 1.91853 -0.00048 0.00911 0.00000 0.00914 1.92767 A18 1.86305 0.00074 -0.00621 0.00000 -0.00624 1.85681 A19 2.17412 0.00065 -0.01344 0.00000 -0.01348 2.16064 A20 2.02406 -0.00024 0.00616 0.00000 0.00613 2.03019 A21 2.08387 -0.00036 0.00678 0.00000 0.00675 2.09061 A22 2.12627 -0.00006 -0.00640 0.00000 -0.00640 2.11987 A23 2.12996 -0.00014 0.00273 0.00000 0.00273 2.13269 A24 2.02637 0.00027 0.00378 0.00000 0.00378 2.03015 D1 0.01599 0.00061 0.01377 0.00000 0.01377 0.02976 D2 3.10397 0.00188 0.00151 0.00000 0.00151 3.10547 D3 -3.08767 -0.00172 0.01009 0.00000 0.01009 -3.07758 D4 0.00031 -0.00045 -0.00217 0.00000 -0.00218 -0.00187 D5 -2.94016 0.00114 0.13717 0.00000 0.13721 -2.80295 D6 1.22649 0.00129 0.13802 0.00000 0.13801 1.36450 D7 -0.81511 0.00103 0.14035 0.00000 0.14034 -0.67477 D8 0.25339 -0.00009 0.14901 0.00000 0.14904 0.40243 D9 -1.86315 0.00006 0.14987 0.00000 0.14985 -1.71330 D10 2.37844 -0.00020 0.15219 0.00000 0.15217 2.53061 D11 -3.13627 0.00010 0.00491 0.00000 0.00493 -3.13135 D12 -1.01461 -0.00018 0.00013 0.00000 0.00012 -1.01449 D13 1.01430 0.00025 -0.00068 0.00000 -0.00066 1.01364 D14 -1.01461 -0.00018 0.00013 0.00000 0.00012 -1.01449 D15 1.10705 -0.00046 -0.00465 0.00000 -0.00468 1.10236 D16 3.13596 -0.00003 -0.00546 0.00000 -0.00547 3.13050 D17 1.01430 0.00025 -0.00068 0.00000 -0.00066 1.01364 D18 3.13596 -0.00003 -0.00546 0.00000 -0.00547 3.13050 D19 -1.11830 0.00040 -0.00627 0.00000 -0.00625 -1.12455 D20 -2.94016 0.00114 0.13717 0.00000 0.13721 -2.80295 D21 0.25339 -0.00009 0.14901 0.00000 0.14904 0.40243 D22 1.22649 0.00129 0.13802 0.00000 0.13801 1.36450 D23 -1.86315 0.00006 0.14987 0.00000 0.14985 -1.71330 D24 -0.81511 0.00103 0.14035 0.00000 0.14034 -0.67477 D25 2.37844 -0.00020 0.15219 0.00000 0.15217 2.53061 D26 -3.08767 -0.00172 0.01009 0.00000 0.01009 -3.07758 D27 0.01599 0.00061 0.01377 0.00000 0.01377 0.02976 D28 0.00031 -0.00045 -0.00217 0.00000 -0.00218 -0.00187 D29 3.10397 0.00188 0.00151 0.00000 0.00151 3.10547 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.440534 0.001800 NO RMS Displacement 0.118146 0.001200 NO Predicted change in Energy=-4.127896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325489 -4.455756 0.229054 2 6 0 -1.805630 -3.289429 -0.129485 3 6 0 -1.005109 -2.018240 -0.122345 4 6 0 -1.913149 -0.781519 -0.119683 5 6 0 -1.112651 0.489685 -0.126862 6 6 0 -1.591646 1.655302 0.235499 7 1 0 -0.315243 -4.576246 0.583608 8 1 0 -1.911580 -5.347504 0.154794 9 1 0 -2.812774 -3.218539 -0.510604 10 1 0 -0.360321 -1.990600 -0.996418 11 1 0 -0.349842 -1.987518 0.742764 12 1 0 -2.560713 -0.807438 -0.991755 13 1 0 -2.565664 -0.813948 0.747442 14 1 0 -0.106724 0.419549 -0.511320 15 1 0 -1.005792 2.547196 0.161134 16 1 0 -2.600760 1.775089 0.593499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311261 0.000000 3 C 2.483468 1.502267 0.000000 4 C 3.737243 2.510234 1.534282 0.000000 5 C 4.962798 3.842126 2.510234 1.502267 0.000000 6 C 6.116855 4.962798 3.737243 2.483468 1.311261 7 H 1.077415 2.094195 2.741839 4.177066 5.177285 8 H 1.069687 2.080316 3.461574 4.574229 5.898338 9 H 2.071188 1.079174 2.204340 2.627016 4.097390 10 H 2.917247 2.127781 1.086517 2.154487 2.733851 11 H 2.703329 2.138952 1.085695 2.154572 2.733983 12 H 4.040591 2.733851 2.154487 1.086517 2.127781 13 H 3.881949 2.733983 2.154572 1.085695 2.138952 14 H 5.079581 4.097390 2.627016 2.204340 1.079174 15 H 7.010575 5.898338 4.574229 3.461574 2.080316 16 H 6.370445 5.177285 4.177066 2.741839 2.094195 6 7 8 9 10 6 C 0.000000 7 H 6.370445 0.000000 8 H 7.010575 1.824010 0.000000 9 H 5.079581 3.046036 2.405702 0.000000 10 H 4.040591 3.030525 3.873048 2.785387 0.000000 11 H 3.881949 2.593847 3.751566 3.025290 1.739216 12 H 2.917247 4.661311 4.727383 2.471527 2.498323 13 H 2.703329 4.387041 4.618679 2.725033 3.047802 14 H 2.071188 5.118624 6.079483 4.534136 2.471527 15 H 1.069687 7.169293 7.946495 6.079483 4.727383 16 H 1.077415 6.750048 7.169293 5.118624 4.661311 11 12 13 14 15 11 H 0.000000 12 H 3.047802 0.000000 13 H 2.507421 1.739216 0.000000 14 H 2.725033 2.785387 3.025290 0.000000 15 H 4.618679 3.873048 3.751566 2.405702 0.000000 16 H 4.387041 3.030525 2.593847 3.046036 1.824010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039204 2.876462 -0.237273 2 6 0 -1.039204 1.615716 0.123179 3 6 0 0.184675 0.744581 0.116019 4 6 0 -0.184675 -0.744581 0.116019 5 6 0 1.039204 -1.615716 0.123179 6 6 0 1.039204 -2.876462 -0.237273 7 1 0 -0.151121 3.371639 -0.593550 8 1 0 -1.920364 3.478347 -0.162960 9 1 0 -1.943254 1.167630 0.505967 10 1 0 0.792464 0.965611 0.989093 11 1 0 0.801423 0.964111 -0.750100 12 1 0 -0.792464 -0.965611 0.989093 13 1 0 -0.801423 -0.964111 -0.750100 14 1 0 1.943254 -1.167630 0.505967 15 1 0 1.920364 -3.478347 -0.162960 16 1 0 0.151121 -3.371639 -0.593550 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2054700 1.3120652 1.2677435 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7644224444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686235047 A.U. after 12 cycles Convg = 0.3504D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002264032 -0.006268125 0.001091831 2 6 -0.000363489 -0.002969376 -0.004864753 3 6 0.001158732 0.002303623 0.001884256 4 6 -0.001152745 -0.002307335 0.001883386 5 6 0.000348034 0.002978958 -0.004860022 6 6 -0.002260531 0.006265954 0.001111372 7 1 -0.002147049 0.000702965 0.000577164 8 1 -0.001349427 -0.002845168 0.001366954 9 1 0.001637399 -0.000129732 0.001428826 10 1 -0.001549567 0.000877377 -0.002007236 11 1 -0.001050816 -0.000643895 0.000516342 12 1 0.001543176 -0.000873415 -0.002013876 13 1 0.001052454 0.000642880 0.000514267 14 1 -0.001632849 0.000126911 0.001434276 15 1 0.001353773 0.002842473 0.001368262 16 1 0.002148870 -0.000704095 0.000568951 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268125 RMS 0.002230178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009718865 RMS 0.003062846 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01259 0.01865 Eigenvalues --- 0.02609 0.02681 0.02685 0.03778 0.03966 Eigenvalues --- 0.04011 0.05149 0.05309 0.09055 0.09155 Eigenvalues --- 0.12186 0.12675 0.12889 0.14519 0.15962 Eigenvalues --- 0.15979 0.16000 0.16000 0.20162 0.21904 Eigenvalues --- 0.22005 0.24636 0.28188 0.28519 0.35711 Eigenvalues --- 0.36441 0.37190 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.52112 Eigenvalues --- 0.53930 0.909541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52223044D-03 EMin= 6.06959808D-07 Quartic linear search produced a step of 0.02744. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.05932504 RMS(Int)= 0.00162451 Iteration 2 RMS(Cart)= 0.00218271 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 ClnCor: largest displacement from symmetrization is 4.94D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47792 0.00786 -0.00017 0.00052 0.00035 2.47827 R2 2.03602 -0.00190 0.00008 -0.00007 0.00002 2.03604 R3 2.02142 0.00302 -0.00014 -0.00003 -0.00018 2.02124 R4 2.83887 0.00972 -0.00069 -0.00198 -0.00267 2.83620 R5 2.03934 -0.00204 0.00010 0.00006 0.00016 2.03951 R6 2.89937 0.00640 -0.00034 -0.00034 -0.00068 2.89869 R7 2.05322 0.00072 0.00000 0.00041 0.00041 2.05363 R8 2.05167 -0.00024 0.00000 -0.00029 -0.00029 2.05137 R9 2.83887 0.00972 -0.00069 -0.00198 -0.00267 2.83620 R10 2.05322 0.00072 0.00000 0.00041 0.00041 2.05363 R11 2.05167 -0.00024 0.00000 -0.00029 -0.00029 2.05137 R12 2.47792 0.00786 -0.00017 0.00052 0.00035 2.47827 R13 2.03934 -0.00204 0.00010 0.00006 0.00016 2.03951 R14 2.02142 0.00302 -0.00014 -0.00003 -0.00018 2.02124 R15 2.03602 -0.00190 0.00008 -0.00007 0.00002 2.03604 A1 2.13269 -0.00102 0.00007 -0.00044 -0.00037 2.13232 A2 2.11987 0.00153 -0.00018 0.00109 0.00092 2.12079 A3 2.03015 -0.00045 0.00010 -0.00080 -0.00070 2.02944 A4 2.16064 0.00504 -0.00037 0.00051 0.00013 2.16077 A5 2.09061 -0.00258 0.00019 0.00007 0.00025 2.09086 A6 2.03019 -0.00238 0.00017 -0.00100 -0.00084 2.02935 A7 1.94626 0.00665 -0.00039 0.00054 0.00014 1.94641 A8 1.91127 -0.00174 0.00000 -0.00016 -0.00017 1.91111 A9 1.92767 -0.00249 0.00025 0.00158 0.00183 1.92950 A10 1.90934 -0.00261 0.00019 -0.00061 -0.00042 1.90892 A11 1.91029 -0.00205 0.00014 0.00055 0.00069 1.91098 A12 1.85681 0.00199 -0.00017 -0.00203 -0.00221 1.85461 A13 1.94626 0.00665 -0.00039 0.00054 0.00014 1.94641 A14 1.90934 -0.00261 0.00019 -0.00061 -0.00042 1.90892 A15 1.91029 -0.00205 0.00014 0.00055 0.00069 1.91098 A16 1.91127 -0.00174 0.00000 -0.00016 -0.00017 1.91111 A17 1.92767 -0.00249 0.00025 0.00158 0.00183 1.92950 A18 1.85681 0.00199 -0.00017 -0.00203 -0.00221 1.85461 A19 2.16064 0.00504 -0.00037 0.00051 0.00013 2.16077 A20 2.03019 -0.00238 0.00017 -0.00100 -0.00084 2.02935 A21 2.09061 -0.00258 0.00019 0.00007 0.00025 2.09086 A22 2.11987 0.00153 -0.00018 0.00109 0.00092 2.12079 A23 2.13269 -0.00102 0.00007 -0.00044 -0.00037 2.13232 A24 2.03015 -0.00045 0.00010 -0.00080 -0.00070 2.02944 D1 0.02976 0.00036 0.00038 0.00319 0.00357 0.03333 D2 3.10547 0.00192 0.00004 -0.00460 -0.00456 3.10092 D3 -3.07758 -0.00192 0.00028 0.00874 0.00902 -3.06857 D4 -0.00187 -0.00036 -0.00006 0.00095 0.00089 -0.00098 D5 -2.80295 0.00143 0.00376 0.06791 0.07168 -2.73128 D6 1.36450 0.00155 0.00379 0.06844 0.07222 1.43673 D7 -0.67477 0.00163 0.00385 0.07008 0.07394 -0.60083 D8 0.40243 -0.00007 0.00409 0.07541 0.07950 0.48193 D9 -1.71330 0.00005 0.00411 0.07594 0.08005 -1.63325 D10 2.53061 0.00013 0.00418 0.07759 0.08176 2.61237 D11 -3.13135 -0.00032 0.00014 0.00240 0.00254 -3.12881 D12 -1.01449 0.00006 0.00000 0.00214 0.00214 -1.01235 D13 1.01364 -0.00020 -0.00002 -0.00034 -0.00036 1.01328 D14 -1.01449 0.00006 0.00000 0.00214 0.00214 -1.01235 D15 1.10236 0.00043 -0.00013 0.00187 0.00174 1.10410 D16 3.13050 0.00017 -0.00015 -0.00061 -0.00076 3.12974 D17 1.01364 -0.00020 -0.00002 -0.00034 -0.00036 1.01328 D18 3.13050 0.00017 -0.00015 -0.00061 -0.00076 3.12974 D19 -1.12455 -0.00008 -0.00017 -0.00308 -0.00325 -1.12781 D20 -2.80295 0.00143 0.00376 0.06791 0.07168 -2.73128 D21 0.40243 -0.00007 0.00409 0.07541 0.07950 0.48193 D22 1.36450 0.00155 0.00379 0.06844 0.07222 1.43673 D23 -1.71330 0.00005 0.00411 0.07594 0.08005 -1.63325 D24 -0.67477 0.00163 0.00385 0.07008 0.07394 -0.60083 D25 2.53061 0.00013 0.00418 0.07759 0.08176 2.61237 D26 -3.07758 -0.00192 0.00028 0.00874 0.00902 -3.06857 D27 0.02976 0.00036 0.00038 0.00319 0.00357 0.03333 D28 -0.00187 -0.00036 -0.00006 0.00095 0.00089 -0.00098 D29 3.10547 0.00192 0.00004 -0.00460 -0.00456 3.10092 Item Value Threshold Converged? Maximum Force 0.009719 0.000450 NO RMS Force 0.003063 0.000300 NO Maximum Displacement 0.217069 0.001800 NO RMS Displacement 0.059335 0.001200 NO Predicted change in Energy=-5.211479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338139 -4.439640 0.275149 2 6 0 -1.797826 -3.289441 -0.155686 3 6 0 -1.002964 -2.016382 -0.146772 4 6 0 -1.915371 -0.783329 -0.144107 5 6 0 -1.120538 0.489748 -0.153038 6 6 0 -1.578850 1.639094 0.281521 7 1 0 -0.352593 -4.541320 0.698476 8 1 0 -1.912500 -5.338033 0.191285 9 1 0 -2.776642 -3.238351 -0.607473 10 1 0 -0.357733 -1.985493 -1.020676 11 1 0 -0.346468 -1.983048 0.717115 12 1 0 -2.563377 -0.812497 -1.016015 13 1 0 -2.569119 -0.818367 0.721794 14 1 0 -0.143163 0.439552 -0.608034 15 1 0 -1.004756 2.537652 0.197603 16 1 0 -2.563045 1.739937 0.708178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311445 0.000000 3 C 2.482446 1.500855 0.000000 4 C 3.725263 2.508895 1.533921 0.000000 5 C 4.952733 3.839401 2.508895 1.500855 0.000000 6 C 6.083502 4.952733 3.725263 2.482446 1.311445 7 H 1.077425 2.094157 2.740938 4.156287 5.160084 8 H 1.069595 2.080929 3.460477 4.567037 5.891417 9 H 2.071571 1.079260 2.202587 2.642656 4.104622 10 H 2.943330 2.126583 1.086732 2.154022 2.731572 11 H 2.685813 2.138898 1.085541 2.154643 2.733326 12 H 4.040356 2.731572 2.154022 1.086732 2.126583 13 H 3.850769 2.733326 2.154643 1.085541 2.138898 14 H 5.100440 4.104622 2.642656 2.202587 1.079260 15 H 6.985683 5.891417 4.567037 3.460477 2.080929 16 H 6.314672 5.160084 4.156287 2.740938 2.094157 6 7 8 9 10 6 C 0.000000 7 H 6.314672 0.000000 8 H 6.985683 1.823541 0.000000 9 H 5.100440 3.046186 2.406952 0.000000 10 H 4.040356 3.080221 3.889173 2.755270 0.000000 11 H 3.850769 2.558348 3.739636 3.039090 1.737828 12 H 2.943330 4.661670 4.728814 2.469242 2.498161 13 H 2.685813 4.332887 4.597822 2.768816 3.047723 14 H 2.071571 5.153632 6.095076 4.523515 2.469242 15 H 1.069595 7.126573 7.927828 6.095076 4.728814 16 H 1.077425 6.658858 7.126573 5.153632 4.661670 11 12 13 14 15 11 H 0.000000 12 H 3.047723 0.000000 13 H 2.509319 1.737828 0.000000 14 H 2.768816 2.755270 3.039090 0.000000 15 H 4.597822 3.889173 3.739636 2.406952 0.000000 16 H 4.332887 3.080221 2.558348 3.046186 1.823541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015091 2.867375 -0.284321 2 6 0 -1.015091 1.629368 0.148377 3 6 0 0.195108 0.741729 0.139454 4 6 0 -0.195108 -0.741729 0.139454 5 6 0 1.015091 -1.629368 0.148377 6 6 0 1.015091 -2.867375 -0.284321 7 1 0 -0.137956 3.326570 -0.709314 8 1 0 -1.881510 3.488916 -0.200430 9 1 0 -1.904702 1.219696 0.601769 10 1 0 0.806776 0.953580 1.012361 11 1 0 0.816215 0.952872 -0.725441 12 1 0 -0.806776 -0.953580 1.012361 13 1 0 -0.816215 -0.952872 -0.725441 14 1 0 1.904702 -1.219696 0.601769 15 1 0 1.881510 -3.488916 -0.200430 16 1 0 0.137956 -3.326570 -0.709314 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5188030 1.3169666 1.2785950 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8929817339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686837956 A.U. after 11 cycles Convg = 0.2784D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002427228 -0.006062643 0.001297509 2 6 0.000311262 -0.003688299 -0.005385488 3 6 0.001635763 0.002411237 0.001928976 4 6 -0.001629631 -0.002415038 0.001929409 5 6 -0.000328366 0.003698904 -0.005377193 6 6 -0.002423073 0.006060066 0.001317163 7 1 -0.002280256 0.000780486 0.000517097 8 1 -0.001653930 -0.002772043 0.001547364 9 1 0.001473209 0.000029008 0.001634354 10 1 -0.001725460 0.000799316 -0.002219320 11 1 -0.001165332 -0.000803353 0.000671891 12 1 0.001718395 -0.000794935 -0.002226364 13 1 0.001167464 0.000802031 0.000669765 14 1 -0.001468007 -0.000032234 0.001638968 15 1 0.001658849 0.002768993 0.001547559 16 1 0.002281886 -0.000781496 0.000508308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062643 RMS 0.002362679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009790990 RMS 0.003104152 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= -6.03D-04 DEPred=-5.21D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.2426D-01 7.9807D-01 Trust test= 1.16D+00 RLast= 2.66D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.01328 0.00000 0.00237 0.00238 0.01261 Eigenvalues --- 0.02554 0.02681 0.02686 0.02904 0.03804 Eigenvalues --- 0.04005 0.04375 0.05307 0.09060 0.09068 Eigenvalues --- 0.11781 0.12484 0.12680 0.13052 0.14935 Eigenvalues --- 0.15974 0.16000 0.16000 0.16380 0.20341 Eigenvalues --- 0.21899 0.22006 0.24814 0.27963 0.28519 Eigenvalues --- 0.35667 0.36640 0.37189 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37275 Eigenvalues --- 0.53930 0.571091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23895585D-02 EMin=-1.32803296D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.09422436 RMS(Int)= 0.00379060 Iteration 2 RMS(Cart)= 0.00436650 RMS(Int)= 0.00105529 Iteration 3 RMS(Cart)= 0.00001566 RMS(Int)= 0.00105519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105519 ClnCor: largest displacement from symmetrization is 2.03D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47827 0.00764 0.00000 0.04232 0.04232 2.52059 R2 2.03604 -0.00196 0.00000 -0.01572 -0.01572 2.02032 R3 2.02124 0.00310 0.00000 0.02147 0.02147 2.04272 R4 2.83620 0.00979 0.00000 0.06731 0.06731 2.90352 R5 2.03951 -0.00202 0.00000 -0.01491 -0.01491 2.02460 R6 2.89869 0.00690 0.00000 0.05502 0.05502 2.95371 R7 2.05363 0.00078 0.00000 0.00281 0.00281 2.05644 R8 2.05137 -0.00019 0.00000 -0.00385 -0.00385 2.04752 R9 2.83620 0.00979 0.00000 0.06731 0.06731 2.90352 R10 2.05363 0.00078 0.00000 0.00281 0.00281 2.05644 R11 2.05137 -0.00019 0.00000 -0.00385 -0.00385 2.04752 R12 2.47827 0.00764 0.00000 0.04232 0.04232 2.52059 R13 2.03951 -0.00202 0.00000 -0.01491 -0.01491 2.02460 R14 2.02124 0.00310 0.00000 0.02147 0.02147 2.04272 R15 2.03604 -0.00196 0.00000 -0.01572 -0.01572 2.02032 A1 2.13232 -0.00099 0.00000 -0.01452 -0.01704 2.11528 A2 2.12079 0.00142 0.00000 0.02038 0.01786 2.13864 A3 2.02944 -0.00034 0.00000 -0.00147 -0.00400 2.02544 A4 2.16077 0.00517 0.00000 0.05092 0.04846 2.20923 A5 2.09086 -0.00255 0.00000 -0.01838 -0.02085 2.07001 A6 2.02935 -0.00250 0.00000 -0.02441 -0.02686 2.00248 A7 1.94641 0.00667 0.00000 0.04883 0.04917 1.99557 A8 1.91111 -0.00183 0.00000 -0.01577 -0.01555 1.89556 A9 1.92950 -0.00260 0.00000 -0.03250 -0.03235 1.89715 A10 1.90892 -0.00259 0.00000 -0.02510 -0.02495 1.88397 A11 1.91098 -0.00204 0.00000 -0.01477 -0.01445 1.89653 A12 1.85461 0.00212 0.00000 0.03839 0.03820 1.89280 A13 1.94641 0.00667 0.00000 0.04883 0.04917 1.99557 A14 1.90892 -0.00259 0.00000 -0.02510 -0.02495 1.88397 A15 1.91098 -0.00204 0.00000 -0.01477 -0.01445 1.89653 A16 1.91111 -0.00183 0.00000 -0.01577 -0.01555 1.89556 A17 1.92950 -0.00260 0.00000 -0.03250 -0.03235 1.89715 A18 1.85461 0.00212 0.00000 0.03839 0.03820 1.89280 A19 2.16077 0.00517 0.00000 0.05092 0.04846 2.20923 A20 2.02935 -0.00250 0.00000 -0.02441 -0.02686 2.00248 A21 2.09086 -0.00255 0.00000 -0.01838 -0.02085 2.07001 A22 2.12079 0.00142 0.00000 0.02038 0.01786 2.13864 A23 2.13232 -0.00099 0.00000 -0.01452 -0.01704 2.11528 A24 2.02944 -0.00034 0.00000 -0.00147 -0.00400 2.02544 D1 0.03333 0.00038 0.00000 -0.00993 -0.01006 0.02327 D2 3.10092 0.00216 0.00000 0.12533 0.12525 -3.05702 D3 -3.06857 -0.00225 0.00000 -0.14732 -0.14724 3.06738 D4 -0.00098 -0.00047 0.00000 -0.01206 -0.01193 -0.01291 D5 -2.73128 0.00160 0.00000 0.09720 0.09726 -2.63401 D6 1.43673 0.00174 0.00000 0.10754 0.10755 1.54428 D7 -0.60083 0.00177 0.00000 0.08925 0.08900 -0.51183 D8 0.48193 -0.00011 0.00000 -0.03379 -0.03361 0.44832 D9 -1.63325 0.00003 0.00000 -0.02344 -0.02332 -1.65657 D10 2.61237 0.00007 0.00000 -0.04174 -0.04187 2.57051 D11 -3.12881 -0.00033 0.00000 -0.00562 -0.00549 -3.13430 D12 -1.01235 -0.00004 0.00000 -0.01060 -0.01063 -1.02298 D13 1.01328 -0.00010 0.00000 0.01299 0.01308 1.02636 D14 -1.01235 -0.00004 0.00000 -0.01060 -0.01063 -1.02298 D15 1.10410 0.00026 0.00000 -0.01559 -0.01577 1.08834 D16 3.12974 0.00019 0.00000 0.00801 0.00794 3.13768 D17 1.01328 -0.00010 0.00000 0.01299 0.01308 1.02636 D18 3.12974 0.00019 0.00000 0.00801 0.00794 3.13768 D19 -1.12781 0.00012 0.00000 0.03160 0.03164 -1.09617 D20 -2.73128 0.00160 0.00000 0.09720 0.09726 -2.63401 D21 0.48193 -0.00011 0.00000 -0.03379 -0.03361 0.44832 D22 1.43673 0.00174 0.00000 0.10754 0.10755 1.54428 D23 -1.63325 0.00003 0.00000 -0.02344 -0.02332 -1.65657 D24 -0.60083 0.00177 0.00000 0.08925 0.08900 -0.51183 D25 2.61237 0.00007 0.00000 -0.04174 -0.04187 2.57051 D26 -3.06857 -0.00225 0.00000 -0.14732 -0.14724 3.06738 D27 0.03333 0.00038 0.00000 -0.00993 -0.01006 0.02327 D28 -0.00098 -0.00047 0.00000 -0.01206 -0.01193 -0.01291 D29 3.10092 0.00216 0.00000 0.12533 0.12525 -3.05702 Item Value Threshold Converged? Maximum Force 0.009791 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.250588 0.001800 NO RMS Displacement 0.092108 0.001200 NO Predicted change in Energy=-7.813348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331422 -4.522401 0.304754 2 6 0 -1.754268 -3.368090 -0.212827 3 6 0 -0.997973 -2.030649 -0.207605 4 6 0 -1.920557 -0.768941 -0.204895 5 6 0 -1.164277 0.568509 -0.209885 6 6 0 -1.585472 1.721797 0.311311 7 1 0 -0.389401 -4.592742 0.805388 8 1 0 -1.946663 -5.410988 0.323857 9 1 0 -2.737674 -3.325318 -0.635814 10 1 0 -0.368845 -1.984038 -1.094310 11 1 0 -0.360167 -1.995679 0.667586 12 1 0 -2.552499 -0.813807 -1.089687 13 1 0 -2.555578 -0.805638 0.672248 14 1 0 -0.182221 0.526574 -0.636080 15 1 0 -0.970172 2.610346 0.330209 16 1 0 -2.525898 1.791148 0.815074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333838 0.000000 3 C 2.565644 1.536476 0.000000 4 C 3.833443 2.604474 1.563034 0.000000 5 C 5.119586 3.980566 2.604474 1.536476 0.000000 6 C 6.249367 5.119586 3.833443 2.565644 1.333838 7 H 1.069105 2.097474 2.821495 4.241056 5.316928 8 H 1.080959 2.120961 3.550937 4.672136 6.054039 9 H 2.072492 1.071371 2.210450 2.718167 4.221242 10 H 3.054050 2.147559 1.088219 2.162250 2.816099 11 H 2.731173 2.145263 1.083503 2.168162 2.826944 12 H 4.145982 2.816099 2.162250 1.088219 2.147559 13 H 3.930386 2.826944 2.168162 1.083503 2.145263 14 H 5.262887 4.221242 2.718167 2.210450 1.071371 15 H 7.141935 6.054039 4.672136 3.550937 2.120961 16 H 6.445781 5.316928 4.241056 2.821495 2.097474 6 7 8 9 10 6 C 0.000000 7 H 6.445781 0.000000 8 H 7.141935 1.823860 0.000000 9 H 5.262887 3.032790 2.428309 0.000000 10 H 4.145982 3.227168 4.030470 2.760543 0.000000 11 H 3.930386 2.600880 3.781461 3.019823 1.761956 12 H 3.054050 4.748752 4.847598 2.558901 2.477460 13 H 2.731173 4.364883 4.658476 2.844815 3.048139 14 H 2.072492 5.322419 6.268123 4.622489 2.558901 15 H 1.080959 7.242069 8.080555 6.268123 4.847598 16 H 1.069105 6.731921 7.242069 5.322419 4.748752 11 12 13 14 15 11 H 0.000000 12 H 3.048139 0.000000 13 H 2.497208 1.761956 0.000000 14 H 2.844815 2.760543 3.019823 0.000000 15 H 4.658476 4.030470 3.781461 2.428309 0.000000 16 H 4.364883 3.227168 2.600880 3.032790 1.823860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953173 2.975754 -0.333173 2 6 0 -0.953173 1.747194 0.186217 3 6 0 0.216518 0.750925 0.181111 4 6 0 -0.216518 -0.750925 0.181111 5 6 0 0.953173 -1.747194 0.186217 6 6 0 0.953173 -2.975754 -0.333173 7 1 0 -0.093216 3.364669 -0.835372 8 1 0 -1.836236 3.598900 -0.352173 9 1 0 -1.861557 1.369839 0.610809 10 1 0 0.824397 0.924565 1.066861 11 1 0 0.826515 0.935887 -0.695057 12 1 0 -0.824397 -0.924565 1.066861 13 1 0 -0.826515 -0.935887 -0.695057 14 1 0 1.861557 -1.369839 0.610809 15 1 0 1.836236 -3.598900 -0.352173 16 1 0 0.093216 -3.364669 -0.835372 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7837537 1.2377754 1.2125275 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.7547033975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684178771 A.U. after 11 cycles Convg = 0.5641D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009771136 0.021526961 -0.002147627 2 6 0.000781517 -0.006389252 0.011269218 3 6 0.003243784 -0.001376962 0.000373240 4 6 -0.003242577 0.001376213 0.000386260 5 6 -0.000745675 0.006367029 0.011284214 6 6 0.009764193 -0.021522656 -0.002221091 7 1 0.005162948 -0.001571533 -0.000035769 8 1 0.003087475 0.005438983 -0.004493632 9 1 -0.002886501 -0.001090020 -0.005230493 10 1 0.000835534 0.000019231 0.001581531 11 1 0.002971149 0.000248493 -0.001305349 12 1 -0.000830504 -0.000022351 0.001584138 13 1 -0.002975284 -0.000245930 -0.001296387 14 1 0.002869865 0.001100334 -0.005237483 15 1 -0.003101759 -0.005430126 -0.004494506 16 1 -0.005163031 0.001571584 -0.000016262 ------------------------------------------------------------------- Cartesian Forces: Max 0.021526961 RMS 0.006067638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025049512 RMS 0.006505911 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 2.66D-03 DEPred=-7.81D-03 R=-3.40D-01 Trust test=-3.40D-01 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00238 0.01260 0.02536 Eigenvalues --- 0.02681 0.02709 0.02769 0.03663 0.03827 Eigenvalues --- 0.04282 0.04758 0.05317 0.09419 0.09420 Eigenvalues --- 0.12136 0.12918 0.13043 0.14465 0.15845 Eigenvalues --- 0.15984 0.16000 0.16000 0.20026 0.22005 Eigenvalues --- 0.22054 0.24825 0.27508 0.28519 0.33253 Eigenvalues --- 0.35894 0.37189 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.38219 Eigenvalues --- 0.53930 0.682391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59351308D-03 EMin= 3.65852678D-06 Quartic linear search produced a step of -0.64860. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.05137921 RMS(Int)= 0.00155726 Iteration 2 RMS(Cart)= 0.00171399 RMS(Int)= 0.00016636 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00016636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016636 ClnCor: largest displacement from symmetrization is 2.49D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52059 -0.02505 -0.02745 -0.00074 -0.02819 2.49240 R2 2.02032 0.00464 0.01020 -0.00010 0.01010 2.03042 R3 2.04272 -0.00631 -0.01393 0.00037 -0.01356 2.02916 R4 2.90352 -0.01381 -0.04366 0.00134 -0.04232 2.86119 R5 2.02460 0.00467 0.00967 0.00017 0.00984 2.03444 R6 2.95371 -0.01154 -0.03568 0.00210 -0.03358 2.92013 R7 2.05644 -0.00080 -0.00182 0.00088 -0.00095 2.05549 R8 2.04752 0.00070 0.00250 -0.00001 0.00249 2.05001 R9 2.90352 -0.01381 -0.04366 0.00134 -0.04232 2.86119 R10 2.05644 -0.00080 -0.00182 0.00088 -0.00095 2.05549 R11 2.04752 0.00070 0.00250 -0.00001 0.00249 2.05001 R12 2.52059 -0.02505 -0.02745 -0.00074 -0.02819 2.49240 R13 2.02460 0.00467 0.00967 0.00017 0.00984 2.03444 R14 2.04272 -0.00631 -0.01393 0.00037 -0.01356 2.02916 R15 2.02032 0.00464 0.01020 -0.00010 0.01010 2.03042 A1 2.11528 0.00273 0.01105 0.00014 0.01164 2.12692 A2 2.13864 -0.00368 -0.01158 0.00003 -0.01110 2.12755 A3 2.02544 0.00136 0.00259 0.00022 0.00326 2.02871 A4 2.20923 -0.00928 -0.03143 0.00146 -0.02966 2.17957 A5 2.07001 0.00425 0.01352 0.00075 0.01458 2.08460 A6 2.00248 0.00512 0.01742 -0.00173 0.01600 2.01848 A7 1.99557 -0.01365 -0.03189 0.00051 -0.03146 1.96411 A8 1.89556 0.00382 0.01008 -0.00098 0.00904 1.90460 A9 1.89715 0.00484 0.02098 -0.00029 0.02067 1.91782 A10 1.88397 0.00449 0.01618 -0.00096 0.01517 1.89914 A11 1.89653 0.00390 0.00937 0.00026 0.00956 1.90609 A12 1.89280 -0.00314 -0.02477 0.00154 -0.02319 1.86961 A13 1.99557 -0.01365 -0.03189 0.00051 -0.03146 1.96411 A14 1.88397 0.00449 0.01618 -0.00096 0.01517 1.89914 A15 1.89653 0.00390 0.00937 0.00026 0.00956 1.90609 A16 1.89556 0.00382 0.01008 -0.00098 0.00904 1.90460 A17 1.89715 0.00484 0.02098 -0.00029 0.02067 1.91782 A18 1.89280 -0.00314 -0.02477 0.00154 -0.02319 1.86961 A19 2.20923 -0.00928 -0.03143 0.00146 -0.02966 2.17957 A20 2.00248 0.00512 0.01742 -0.00173 0.01600 2.01848 A21 2.07001 0.00425 0.01352 0.00075 0.01458 2.08460 A22 2.13864 -0.00368 -0.01158 0.00003 -0.01110 2.12755 A23 2.11528 0.00273 0.01105 0.00014 0.01164 2.12692 A24 2.02544 0.00136 0.00259 0.00022 0.00326 2.02871 D1 0.02327 -0.00116 0.00652 0.00513 0.01169 0.03497 D2 -3.05702 -0.00336 -0.08124 -0.00497 -0.08625 3.13992 D3 3.06738 0.00421 0.09550 0.01016 0.10570 -3.11011 D4 -0.01291 0.00200 0.00774 0.00006 0.00776 -0.00516 D5 -2.63401 -0.00026 -0.06308 0.05519 -0.00789 -2.64190 D6 1.54428 0.00021 -0.06976 0.05679 -0.01296 1.53132 D7 -0.51183 -0.00088 -0.05773 0.05566 -0.00199 -0.51382 D8 0.44832 0.00187 0.02180 0.06502 0.08677 0.53509 D9 -1.65657 0.00234 0.01512 0.06662 0.08170 -1.57488 D10 2.57051 0.00125 0.02716 0.06549 0.09267 2.66317 D11 -3.13430 0.00047 0.00356 0.00143 0.00495 -3.12935 D12 -1.02298 -0.00027 0.00689 -0.00017 0.00672 -1.01626 D13 1.02636 0.00058 -0.00848 0.00126 -0.00724 1.01912 D14 -1.02298 -0.00027 0.00689 -0.00017 0.00672 -1.01626 D15 1.08834 -0.00101 0.01023 -0.00178 0.00849 1.09683 D16 3.13768 -0.00017 -0.00515 -0.00034 -0.00547 3.13221 D17 1.02636 0.00058 -0.00848 0.00126 -0.00724 1.01912 D18 3.13768 -0.00017 -0.00515 -0.00034 -0.00547 3.13221 D19 -1.09617 0.00068 -0.02052 0.00109 -0.01944 -1.11560 D20 -2.63401 -0.00026 -0.06308 0.05519 -0.00789 -2.64190 D21 0.44832 0.00187 0.02180 0.06502 0.08677 0.53509 D22 1.54428 0.00021 -0.06976 0.05679 -0.01296 1.53132 D23 -1.65657 0.00234 0.01512 0.06662 0.08170 -1.57488 D24 -0.51183 -0.00088 -0.05773 0.05566 -0.00199 -0.51382 D25 2.57051 0.00125 0.02716 0.06549 0.09267 2.66317 D26 3.06738 0.00421 0.09550 0.01016 0.10570 -3.11011 D27 0.02327 -0.00116 0.00652 0.00513 0.01169 0.03497 D28 -0.01291 0.00200 0.00774 0.00006 0.00776 -0.00516 D29 -3.05702 -0.00336 -0.08124 -0.00497 -0.08625 3.13992 Item Value Threshold Converged? Maximum Force 0.025050 0.000450 NO RMS Force 0.006506 0.000300 NO Maximum Displacement 0.124230 0.001800 NO RMS Displacement 0.051842 0.001200 NO Predicted change in Energy=-1.602511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346986 -4.456692 0.320256 2 6 0 -1.774178 -3.319915 -0.194328 3 6 0 -0.998205 -2.019828 -0.185718 4 6 0 -1.920255 -0.779805 -0.183031 5 6 0 -1.144308 0.520298 -0.191545 6 6 0 -1.569860 1.656057 0.326634 7 1 0 -0.400823 -4.531229 0.823908 8 1 0 -1.926282 -5.358952 0.262322 9 1 0 -2.728230 -3.289920 -0.692235 10 1 0 -0.359562 -1.980149 -1.065315 11 1 0 -0.348699 -1.983572 0.682420 12 1 0 -2.561691 -0.817753 -1.060670 13 1 0 -2.566998 -0.817775 0.687094 14 1 0 -0.191844 0.491287 -0.692539 15 1 0 -0.990748 2.558432 0.268637 16 1 0 -2.514417 1.729599 0.833436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318920 0.000000 3 C 2.513158 1.514079 0.000000 4 C 3.755187 2.544332 1.545264 0.000000 5 C 5.007339 3.891527 2.544332 1.514079 0.000000 6 C 6.116814 5.007339 3.755187 2.513158 1.318920 7 H 1.074451 2.095278 2.771885 4.170825 5.205944 8 H 1.073785 2.095074 3.494541 4.600756 5.948366 9 H 2.072277 1.076580 2.205148 2.685663 4.156592 10 H 3.004676 2.134182 1.087717 2.157548 2.762523 11 H 2.691479 2.141610 1.084821 2.160520 2.768786 12 H 4.077295 2.762523 2.157548 1.087717 2.134182 13 H 3.855479 2.768786 2.160520 1.084821 2.141610 14 H 5.180984 4.156592 2.685663 2.205148 1.076580 15 H 7.024352 5.948366 4.600756 3.494541 2.095074 16 H 6.316363 5.205944 4.170825 2.771885 2.095278 6 7 8 9 10 6 C 0.000000 7 H 6.316363 0.000000 8 H 7.024352 1.824152 0.000000 9 H 5.180984 3.042427 2.415615 0.000000 10 H 4.077295 3.174724 3.953928 2.732266 0.000000 11 H 3.855479 2.552116 3.749459 3.042760 1.747772 12 H 3.004676 4.691576 4.772477 2.505012 2.490091 13 H 2.691479 4.301253 4.605783 2.835497 3.048741 14 H 2.072277 5.250615 6.176191 4.553106 2.505012 15 H 1.073785 7.135799 7.972467 6.176191 4.772477 16 H 1.074451 6.607976 7.135799 5.250615 4.691576 11 12 13 14 15 11 H 0.000000 12 H 3.048741 0.000000 13 H 2.505984 1.747772 0.000000 14 H 2.835497 2.732266 3.042760 0.000000 15 H 4.605783 3.953928 3.749459 2.415615 0.000000 16 H 4.301253 3.174724 2.552116 3.042427 1.824152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969431 2.900699 -0.336475 2 6 0 -0.969431 1.687068 0.179908 3 6 0 0.213815 0.742458 0.171346 4 6 0 -0.213815 -0.742458 0.171346 5 6 0 0.969431 -1.687068 0.179908 6 6 0 0.969431 -2.900699 -0.336475 7 1 0 -0.110344 3.302145 -0.841702 8 1 0 -1.828717 3.542012 -0.278509 9 1 0 -1.851560 1.324545 0.679359 10 1 0 0.826692 0.930977 1.049965 11 1 0 0.833664 0.935411 -0.697787 12 1 0 -0.826692 -0.930977 1.049965 13 1 0 -0.833664 -0.935411 -0.697787 14 1 0 1.851560 -1.324545 0.679359 15 1 0 1.828717 -3.542012 -0.278509 16 1 0 0.110344 -3.302145 -0.841702 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7020549 1.2901045 1.2620236 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3964691098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688624775 A.U. after 10 cycles Convg = 0.8060D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795916 0.003623530 0.000158357 2 6 0.001332328 -0.003461397 -0.000502881 3 6 0.001583772 0.000642352 0.001653733 4 6 -0.001578510 -0.000645615 0.001657489 5 6 -0.001333909 0.003462377 -0.000491821 6 6 0.001796399 -0.003623829 0.000145507 7 1 0.000214366 0.000047513 0.000247340 8 1 -0.000032607 0.000572520 -0.000200149 9 1 -0.000073152 -0.000271230 -0.000548943 10 1 -0.000918011 0.000403118 -0.000610778 11 1 0.000341069 -0.000435519 -0.000196611 12 1 0.000916064 -0.000401911 -0.000614486 13 1 -0.000341691 0.000435904 -0.000194667 14 1 0.000071407 0.000272311 -0.000548637 15 1 0.000031969 -0.000572124 -0.000201379 16 1 -0.000213579 -0.000048001 0.000247926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623829 RMS 0.001268643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004100145 RMS 0.000863038 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 Update second derivatives using D2CorX and points 10 12 11 13 DE= -1.79D-03 DEPred=-1.60D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 2.81D-01 DXNew= 3.5676D-01 8.4155D-01 Trust test= 1.12D+00 RLast= 2.81D-01 DXMaxT set to 3.57D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00238 0.01257 0.02494 Eigenvalues --- 0.02681 0.02681 0.02688 0.03747 0.03944 Eigenvalues --- 0.04252 0.04522 0.05313 0.09187 0.09203 Eigenvalues --- 0.12184 0.12765 0.12937 0.14491 0.15845 Eigenvalues --- 0.15994 0.16000 0.16000 0.20011 0.21958 Eigenvalues --- 0.22002 0.24787 0.27711 0.28519 0.34891 Eigenvalues --- 0.35876 0.37189 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39203 Eigenvalues --- 0.53930 0.704691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.87422876D-03 EMin= 1.40813860D-06 Quartic linear search produced a step of 0.25639. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.09410741 RMS(Int)= 0.00415761 Iteration 2 RMS(Cart)= 0.00561154 RMS(Int)= 0.00002773 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00002576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 ClnCor: largest displacement from symmetrization is 2.50D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49240 -0.00410 0.00362 -0.00236 0.00126 2.49366 R2 2.03042 0.00030 -0.00144 0.00015 -0.00129 2.02913 R3 2.02916 -0.00045 0.00203 -0.00020 0.00183 2.03099 R4 2.86119 -0.00025 0.00641 -0.00197 0.00443 2.86563 R5 2.03444 0.00031 -0.00130 0.00065 -0.00065 2.03379 R6 2.92013 -0.00051 0.00550 0.00117 0.00667 2.92679 R7 2.05549 -0.00003 0.00048 0.00107 0.00155 2.05704 R8 2.05001 0.00003 -0.00035 -0.00004 -0.00039 2.04962 R9 2.86119 -0.00025 0.00641 -0.00197 0.00443 2.86563 R10 2.05549 -0.00003 0.00048 0.00107 0.00155 2.05704 R11 2.05001 0.00003 -0.00035 -0.00004 -0.00039 2.04962 R12 2.49240 -0.00410 0.00362 -0.00236 0.00126 2.49366 R13 2.03444 0.00031 -0.00130 0.00065 -0.00065 2.03379 R14 2.02916 -0.00045 0.00203 -0.00020 0.00183 2.03099 R15 2.03042 0.00030 -0.00144 0.00015 -0.00129 2.02913 A1 2.12692 0.00022 -0.00138 0.00032 -0.00113 2.12579 A2 2.12755 -0.00052 0.00173 -0.00096 0.00071 2.12825 A3 2.02871 0.00030 -0.00019 0.00067 0.00042 2.02913 A4 2.17957 -0.00056 0.00482 -0.00008 0.00468 2.18426 A5 2.08460 0.00015 -0.00161 0.00158 -0.00008 2.08452 A6 2.01848 0.00043 -0.00279 -0.00199 -0.00483 2.01366 A7 1.96411 -0.00114 0.00454 -0.00143 0.00312 1.96723 A8 1.90460 0.00030 -0.00167 -0.00126 -0.00291 1.90168 A9 1.91782 0.00031 -0.00300 0.00087 -0.00212 1.91569 A10 1.89914 0.00022 -0.00251 -0.00039 -0.00289 1.89625 A11 1.90609 0.00029 -0.00125 0.00110 -0.00014 1.90595 A12 1.86961 0.00007 0.00385 0.00122 0.00506 1.87467 A13 1.96411 -0.00114 0.00454 -0.00143 0.00312 1.96723 A14 1.89914 0.00022 -0.00251 -0.00039 -0.00289 1.89625 A15 1.90609 0.00029 -0.00125 0.00110 -0.00014 1.90595 A16 1.90460 0.00030 -0.00167 -0.00126 -0.00291 1.90168 A17 1.91782 0.00031 -0.00300 0.00087 -0.00212 1.91569 A18 1.86961 0.00007 0.00385 0.00122 0.00506 1.87467 A19 2.17957 -0.00056 0.00482 -0.00008 0.00468 2.18426 A20 2.01848 0.00043 -0.00279 -0.00199 -0.00483 2.01366 A21 2.08460 0.00015 -0.00161 0.00158 -0.00008 2.08452 A22 2.12755 -0.00052 0.00173 -0.00096 0.00071 2.12825 A23 2.12692 0.00022 -0.00138 0.00032 -0.00113 2.12579 A24 2.02871 0.00030 -0.00019 0.00067 0.00042 2.02913 D1 0.03497 -0.00017 0.00042 0.00738 0.00780 0.04276 D2 3.13992 0.00040 0.01000 -0.00934 0.00065 3.14057 D3 -3.11011 -0.00026 -0.01065 0.01670 0.00605 -3.10406 D4 -0.00516 0.00031 -0.00107 -0.00002 -0.00109 -0.00625 D5 -2.64190 0.00108 0.02291 0.09313 0.11605 -2.52586 D6 1.53132 0.00134 0.02425 0.09543 0.11968 1.65100 D7 -0.51382 0.00090 0.02231 0.09419 0.11649 -0.39733 D8 0.53509 0.00053 0.01363 0.10922 0.12285 0.65794 D9 -1.57488 0.00079 0.01497 0.11151 0.12649 -1.44839 D10 2.66317 0.00035 0.01302 0.11027 0.12329 2.78647 D11 -3.12935 0.00007 -0.00014 0.00353 0.00339 -3.12595 D12 -1.01626 -0.00014 -0.00100 0.00074 -0.00026 -1.01652 D13 1.01912 0.00023 0.00150 0.00260 0.00410 1.02321 D14 -1.01626 -0.00014 -0.00100 0.00074 -0.00026 -1.01652 D15 1.09683 -0.00034 -0.00187 -0.00204 -0.00391 1.09292 D16 3.13221 0.00003 0.00063 -0.00018 0.00044 3.13265 D17 1.01912 0.00023 0.00150 0.00260 0.00410 1.02321 D18 3.13221 0.00003 0.00063 -0.00018 0.00044 3.13265 D19 -1.11560 0.00040 0.00313 0.00167 0.00480 -1.11080 D20 -2.64190 0.00108 0.02291 0.09313 0.11605 -2.52586 D21 0.53509 0.00053 0.01363 0.10922 0.12285 0.65794 D22 1.53132 0.00134 0.02425 0.09543 0.11968 1.65100 D23 -1.57488 0.00079 0.01497 0.11151 0.12649 -1.44839 D24 -0.51382 0.00090 0.02231 0.09419 0.11649 -0.39733 D25 2.66317 0.00035 0.01302 0.11027 0.12329 2.78647 D26 -3.11011 -0.00026 -0.01065 0.01670 0.00605 -3.10406 D27 0.03497 -0.00017 0.00042 0.00738 0.00780 0.04276 D28 -0.00516 0.00031 -0.00107 -0.00002 -0.00109 -0.00625 D29 3.13992 0.00040 0.01000 -0.00934 0.00065 3.14057 Item Value Threshold Converged? Maximum Force 0.004100 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.317782 0.001800 NO RMS Displacement 0.093923 0.001200 NO Predicted change in Energy=-1.118444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371546 -4.431105 0.385920 2 6 0 -1.750442 -3.328821 -0.232727 3 6 0 -0.990830 -2.016414 -0.221703 4 6 0 -1.927744 -0.783149 -0.218998 5 6 0 -1.168167 0.529280 -0.229851 6 6 0 -1.545091 1.630341 0.392168 7 1 0 -0.485832 -4.463812 0.992071 8 1 0 -1.933652 -5.344446 0.315619 9 1 0 -2.644629 -3.339129 -0.831567 10 1 0 -0.354896 -1.968455 -1.103861 11 1 0 -0.343589 -1.974624 0.647619 12 1 0 -2.566479 -0.829371 -1.099224 13 1 0 -2.572219 -0.826654 0.652292 14 1 0 -0.275888 0.540770 -0.831508 15 1 0 -0.983209 2.543821 0.321881 16 1 0 -2.428874 1.661851 1.001195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319590 0.000000 3 C 2.518905 1.516425 0.000000 4 C 3.739367 2.551876 1.548793 0.000000 5 C 5.002595 3.901794 2.551876 1.516425 0.000000 6 C 6.063933 5.002595 3.739367 2.518905 1.319590 7 H 1.073768 2.094654 2.778134 4.134378 5.185522 8 H 1.074754 2.096901 3.500489 4.592525 5.948458 9 H 2.072541 1.076237 2.203760 2.724371 4.184087 10 H 3.052486 2.134717 1.088538 2.159117 2.768390 11 H 2.675721 2.141984 1.084614 2.163374 2.778384 12 H 4.075046 2.768390 2.159117 1.088538 2.134717 13 H 3.808495 2.778384 2.163374 1.084614 2.141984 14 H 5.234706 4.184087 2.724371 2.203760 1.076237 15 H 6.986021 5.948458 4.592525 3.500489 2.096901 16 H 6.214549 5.185522 4.134378 2.778134 2.094654 6 7 8 9 10 6 C 0.000000 7 H 6.214549 0.000000 8 H 6.986021 1.824633 0.000000 9 H 5.234706 3.041541 2.417193 0.000000 10 H 4.075046 3.261423 3.988070 2.682493 0.000000 11 H 3.808495 2.516930 3.740885 3.056902 1.751527 12 H 3.052486 4.681001 4.773693 2.525199 2.487697 13 H 2.675721 4.206826 4.575102 2.918837 3.050296 14 H 2.072541 5.330607 6.220920 4.545828 2.525199 15 H 1.074754 7.057156 7.945321 6.220920 4.773693 16 H 1.073768 6.426449 7.057156 5.330607 4.681001 11 12 13 14 15 11 H 0.000000 12 H 3.050296 0.000000 13 H 2.506920 1.751527 0.000000 14 H 2.918837 2.682493 3.056902 0.000000 15 H 4.575102 3.988070 3.740885 2.417193 0.000000 16 H 4.206826 3.261423 2.516930 3.041541 1.824633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901311 2.894902 -0.403972 2 6 0 -0.901311 1.730213 0.216363 3 6 0 0.243031 0.735273 0.205424 4 6 0 -0.243031 -0.735273 0.205424 5 6 0 0.901311 -1.730213 0.216363 6 6 0 0.901311 -2.894902 -0.403972 7 1 0 -0.074850 3.212353 -1.011561 8 1 0 -1.729275 3.576540 -0.333677 9 1 0 -1.749753 1.450691 0.816613 10 1 0 0.861162 0.897529 1.086617 11 1 0 0.867783 0.904497 -0.664883 12 1 0 -0.861162 -0.897529 1.086617 13 1 0 -0.867783 -0.904497 -0.664883 14 1 0 1.749753 -1.450691 0.816613 15 1 0 1.729275 -3.576540 -0.333677 16 1 0 0.074850 -3.212353 -1.011561 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5216207 1.2925126 1.2772253 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2493646500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689707828 A.U. after 12 cycles Convg = 0.3294D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002279503 0.004468120 -0.000468693 2 6 0.001911324 -0.002102365 -0.000785896 3 6 0.001124954 0.000088963 0.002027662 4 6 -0.001118504 -0.000092962 0.002031048 5 6 -0.001913805 0.002103904 -0.000775672 6 6 0.002277987 -0.004467180 -0.000484740 7 1 0.000655821 -0.000090374 0.000356723 8 1 0.000225083 0.001303018 -0.000152244 9 1 -0.000472713 -0.000300881 -0.000611161 10 1 -0.000834915 0.000198860 0.000106828 11 1 0.000629690 -0.000228086 -0.000471456 12 1 0.000835249 -0.000199068 0.000103782 13 1 -0.000631184 0.000229013 -0.000469002 14 1 0.000470770 0.000302086 -0.000612067 15 1 -0.000225570 -0.001302716 -0.000154095 16 1 -0.000654683 0.000089669 0.000358983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468120 RMS 0.001352452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005270725 RMS 0.001364022 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.08D-03 DEPred=-1.12D-03 R= 9.68D-01 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 6.0000D-01 1.2582D+00 Trust test= 9.68D-01 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Linear search step of 0.839 exceeds DXMaxT= 0.600 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15529553 RMS(Int)= 0.02233030 Iteration 2 RMS(Cart)= 0.03710705 RMS(Int)= 0.00071092 Iteration 3 RMS(Cart)= 0.00101404 RMS(Int)= 0.00001704 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001703 ClnCor: largest displacement from symmetrization is 6.63D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49366 -0.00527 0.00253 0.00000 0.00253 2.49619 R2 2.02913 0.00075 -0.00258 0.00000 -0.00258 2.02655 R3 2.03099 -0.00122 0.00366 0.00000 0.00366 2.03465 R4 2.86563 -0.00284 0.00886 0.00000 0.00886 2.87449 R5 2.03379 0.00074 -0.00130 0.00000 -0.00130 2.03249 R6 2.92679 -0.00208 0.01334 0.00000 0.01334 2.94013 R7 2.05704 -0.00057 0.00310 0.00000 0.00310 2.06014 R8 2.04962 -0.00001 -0.00078 0.00000 -0.00078 2.04884 R9 2.86563 -0.00284 0.00886 0.00000 0.00886 2.87449 R10 2.05704 -0.00057 0.00310 0.00000 0.00310 2.06014 R11 2.04962 -0.00001 -0.00078 0.00000 -0.00078 2.04884 R12 2.49366 -0.00527 0.00253 0.00000 0.00253 2.49619 R13 2.03379 0.00074 -0.00130 0.00000 -0.00130 2.03249 R14 2.03099 -0.00122 0.00366 0.00000 0.00366 2.03465 R15 2.02913 0.00075 -0.00258 0.00000 -0.00258 2.02655 A1 2.12579 0.00042 -0.00226 0.00000 -0.00227 2.12353 A2 2.12825 -0.00075 0.00141 0.00000 0.00141 2.12966 A3 2.02913 0.00033 0.00084 0.00000 0.00084 2.02996 A4 2.18426 -0.00175 0.00937 0.00000 0.00933 2.19358 A5 2.08452 0.00069 -0.00016 0.00000 -0.00020 2.08432 A6 2.01366 0.00108 -0.00966 0.00000 -0.00969 2.00396 A7 1.96723 -0.00284 0.00625 0.00000 0.00625 1.97349 A8 1.90168 0.00067 -0.00583 0.00000 -0.00582 1.89586 A9 1.91569 0.00105 -0.00425 0.00000 -0.00425 1.91144 A10 1.89625 0.00092 -0.00578 0.00000 -0.00577 1.89048 A11 1.90595 0.00071 -0.00028 0.00000 -0.00027 1.90568 A12 1.87467 -0.00041 0.01012 0.00000 0.01012 1.88479 A13 1.96723 -0.00284 0.00625 0.00000 0.00625 1.97349 A14 1.89625 0.00092 -0.00578 0.00000 -0.00577 1.89048 A15 1.90595 0.00071 -0.00028 0.00000 -0.00027 1.90568 A16 1.90168 0.00067 -0.00583 0.00000 -0.00582 1.89586 A17 1.91569 0.00105 -0.00425 0.00000 -0.00425 1.91144 A18 1.87467 -0.00041 0.01012 0.00000 0.01012 1.88479 A19 2.18426 -0.00175 0.00937 0.00000 0.00933 2.19358 A20 2.01366 0.00108 -0.00966 0.00000 -0.00969 2.00396 A21 2.08452 0.00069 -0.00016 0.00000 -0.00020 2.08432 A22 2.12825 -0.00075 0.00141 0.00000 0.00141 2.12966 A23 2.12579 0.00042 -0.00226 0.00000 -0.00227 2.12353 A24 2.02913 0.00033 0.00084 0.00000 0.00084 2.02996 D1 0.04276 -0.00046 0.01559 0.00000 0.01562 0.05838 D2 3.14057 0.00030 0.00131 0.00000 0.00128 -3.14133 D3 -3.10406 -0.00047 0.01210 0.00000 0.01212 -3.09193 D4 -0.00625 0.00029 -0.00218 0.00000 -0.00221 -0.00845 D5 -2.52586 0.00117 0.23210 0.00000 0.23212 -2.29374 D6 1.65100 0.00138 0.23937 0.00000 0.23939 1.89039 D7 -0.39733 0.00089 0.23298 0.00000 0.23299 -0.16434 D8 0.65794 0.00043 0.24570 0.00000 0.24568 0.90362 D9 -1.44839 0.00065 0.25297 0.00000 0.25296 -1.19544 D10 2.78647 0.00015 0.24658 0.00000 0.24656 3.03302 D11 -3.12595 0.00025 0.00679 0.00000 0.00680 -3.11915 D12 -1.01652 -0.00010 -0.00051 0.00000 -0.00051 -1.01703 D13 1.02321 0.00032 0.00819 0.00000 0.00819 1.03141 D14 -1.01652 -0.00010 -0.00051 0.00000 -0.00051 -1.01703 D15 1.09292 -0.00044 -0.00782 0.00000 -0.00782 1.08510 D16 3.13265 -0.00003 0.00089 0.00000 0.00089 3.13354 D17 1.02321 0.00032 0.00819 0.00000 0.00819 1.03141 D18 3.13265 -0.00003 0.00089 0.00000 0.00089 3.13354 D19 -1.11080 0.00039 0.00960 0.00000 0.00959 -1.10121 D20 -2.52586 0.00117 0.23210 0.00000 0.23212 -2.29374 D21 0.65794 0.00043 0.24570 0.00000 0.24568 0.90362 D22 1.65100 0.00138 0.23937 0.00000 0.23939 1.89039 D23 -1.44839 0.00065 0.25297 0.00000 0.25296 -1.19544 D24 -0.39733 0.00089 0.23298 0.00000 0.23299 -0.16434 D25 2.78647 0.00015 0.24658 0.00000 0.24656 3.03302 D26 -3.10406 -0.00047 0.01210 0.00000 0.01212 -3.09193 D27 0.04276 -0.00046 0.01559 0.00000 0.01562 0.05838 D28 -0.00625 0.00029 -0.00218 0.00000 -0.00221 -0.00845 D29 3.14057 0.00030 0.00131 0.00000 0.00128 -3.14133 Item Value Threshold Converged? Maximum Force 0.005271 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.547335 0.001800 NO RMS Displacement 0.185528 0.001200 NO Predicted change in Energy=-1.619213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433486 -4.367978 0.499203 2 6 0 -1.689993 -3.347272 -0.299054 3 6 0 -0.972244 -2.006236 -0.283173 4 6 0 -1.946525 -0.793206 -0.280430 5 6 0 -1.228826 0.547861 -0.295949 6 6 0 -1.482791 1.566991 0.505129 7 1 0 -0.703237 -4.301126 1.281708 8 1 0 -1.949255 -5.308578 0.406910 9 1 0 -2.430085 -3.454087 -1.072140 10 1 0 -0.342488 -1.937859 -1.170429 11 1 0 -0.330022 -1.949424 0.588499 12 1 0 -2.579099 -0.859836 -1.165813 13 1 0 -2.585974 -0.851737 0.593166 14 1 0 -0.491195 0.656202 -1.071171 15 1 0 -0.967315 2.507773 0.413051 16 1 0 -2.210551 1.498595 1.289818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320928 0.000000 3 C 2.530352 1.521116 0.000000 4 C 3.694595 2.566984 1.555851 0.000000 5 C 4.983937 3.922339 2.566984 1.521116 0.000000 6 C 5.935177 4.983937 3.694595 2.530352 1.320928 7 H 1.072403 2.093403 2.790652 4.036278 5.126199 8 H 1.076691 2.100553 3.512297 4.567388 5.942298 9 H 2.073047 1.075550 2.200918 2.817965 4.249833 10 H 3.143792 2.135769 1.090180 2.162236 2.780129 11 H 2.659889 2.142720 1.084200 2.169092 2.797594 12 H 4.048674 2.780129 2.162236 1.090180 2.135769 13 H 3.701487 2.797594 2.169092 1.084200 2.142720 14 H 5.347558 4.249833 2.817965 2.200918 1.075550 15 H 6.892075 5.942298 4.567388 3.512297 2.100553 16 H 5.970392 5.126199 4.036278 2.790652 2.093403 6 7 8 9 10 6 C 0.000000 7 H 5.970392 0.000000 8 H 6.892075 1.825594 0.000000 9 H 5.347558 3.039750 2.420314 0.000000 10 H 4.048674 3.424638 4.053572 2.581990 0.000000 11 H 3.701487 2.479985 3.733471 3.071156 1.759011 12 H 3.143792 4.620789 4.760406 2.600215 2.482858 13 H 2.659889 3.989621 4.505944 3.093505 3.053385 14 H 2.073047 5.491457 6.315795 4.544642 2.600215 15 H 1.076691 6.869164 7.877791 6.315795 4.760406 16 H 1.072403 5.992397 6.869164 5.491457 4.620789 11 12 13 14 15 11 H 0.000000 12 H 3.053385 0.000000 13 H 2.508836 1.759011 0.000000 14 H 3.093505 2.581990 3.071156 0.000000 15 H 4.505944 4.053572 3.733471 2.420314 0.000000 16 H 3.989621 3.424638 2.479985 3.039750 1.825594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696487 2.884699 0.520255 2 6 0 0.696487 1.833328 -0.279414 3 6 0 -0.325327 0.706633 -0.263714 4 6 0 0.325327 -0.706633 -0.263714 5 6 0 -0.696487 -1.833328 -0.279414 6 6 0 -0.696487 -2.884699 0.520255 7 1 0 -0.027127 2.996076 1.303853 8 1 0 1.425052 3.672074 0.428069 9 1 0 1.439362 1.758317 -1.053569 10 1 0 -0.953999 0.794375 -1.150035 11 1 0 -0.960994 0.806261 0.608922 12 1 0 0.953999 -0.794375 -1.150035 13 1 0 0.960994 -0.806261 0.608922 14 1 0 -1.439362 -1.758317 -1.053569 15 1 0 -1.425052 -3.672074 0.428069 16 1 0 0.027127 -2.996076 1.303853 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4161627 1.3152559 1.3019981 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0505176768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691011917 A.U. after 12 cycles Convg = 0.9103D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011703 0.005820635 -0.002452617 2 6 0.003023492 0.000018201 -0.001338481 3 6 0.000138769 -0.000752347 0.002487582 4 6 -0.000130860 0.000747443 0.002489489 5 6 -0.003027731 -0.000015573 -0.001328897 6 6 0.003003874 -0.005815781 -0.002473643 7 1 0.001664865 -0.000336732 0.000828106 8 1 0.000519756 0.002840251 -0.000003499 9 1 -0.001422267 -0.000441238 -0.000623317 10 1 -0.000567304 -0.000265077 0.001917648 11 1 0.000934765 0.000488235 -0.000810193 12 1 0.000573397 0.000261299 0.001916354 13 1 -0.000937337 -0.000486640 -0.000808179 14 1 0.001420281 0.000442470 -0.000626964 15 1 -0.000519773 -0.002840241 -0.000007444 16 1 -0.001662223 0.000335094 0.000834056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005820635 RMS 0.001904210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007576672 RMS 0.002592697 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00221 0.00237 0.00344 0.01268 Eigenvalues --- 0.02670 0.02681 0.02682 0.03401 0.03793 Eigenvalues --- 0.03927 0.04401 0.05327 0.09237 0.09244 Eigenvalues --- 0.12257 0.12801 0.12980 0.14490 0.15844 Eigenvalues --- 0.15985 0.16000 0.16000 0.20018 0.22004 Eigenvalues --- 0.22007 0.24646 0.27388 0.28519 0.32477 Eigenvalues --- 0.35813 0.37177 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.38210 Eigenvalues --- 0.53930 0.710001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.45832198D-03 EMin= 8.77123838D-05 Quartic linear search produced a step of 0.24360. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.10355695 RMS(Int)= 0.01722195 Iteration 2 RMS(Cart)= 0.02212799 RMS(Int)= 0.00148961 Iteration 3 RMS(Cart)= 0.00046184 RMS(Int)= 0.00142386 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00142386 ClnCor: largest displacement from symmetrization is 4.65D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49619 -0.00758 0.00062 -0.00753 -0.00691 2.48928 R2 2.02655 0.00172 -0.00063 0.01036 0.00974 2.03628 R3 2.03465 -0.00273 0.00089 -0.01537 -0.01448 2.02018 R4 2.87449 -0.00729 0.00216 -0.07116 -0.06900 2.80549 R5 2.03249 0.00147 -0.00032 0.00895 0.00863 2.04113 R6 2.94013 -0.00495 0.00325 -0.04424 -0.04099 2.89914 R7 2.06014 -0.00191 0.00076 -0.00555 -0.00479 2.05535 R8 2.04884 -0.00007 -0.00019 0.00167 0.00148 2.05032 R9 2.87449 -0.00729 0.00216 -0.07116 -0.06900 2.80549 R10 2.06014 -0.00191 0.00076 -0.00555 -0.00479 2.05535 R11 2.04884 -0.00007 -0.00019 0.00167 0.00148 2.05032 R12 2.49619 -0.00758 0.00062 -0.00753 -0.00691 2.48928 R13 2.03249 0.00147 -0.00032 0.00895 0.00863 2.04113 R14 2.03465 -0.00273 0.00089 -0.01537 -0.01448 2.02018 R15 2.02655 0.00172 -0.00063 0.01036 0.00974 2.03628 A1 2.12353 0.00081 -0.00055 0.00825 0.00657 2.13009 A2 2.12966 -0.00118 0.00034 -0.00099 -0.00178 2.12789 A3 2.02996 0.00037 0.00020 -0.00660 -0.00753 2.02243 A4 2.19358 -0.00415 0.00227 -0.03718 -0.03950 2.15409 A5 2.08432 0.00160 -0.00005 0.01233 0.00760 2.09192 A6 2.00396 0.00260 -0.00236 0.01658 0.00957 2.01353 A7 1.97349 -0.00605 0.00152 -0.02580 -0.02417 1.94932 A8 1.89586 0.00139 -0.00142 0.00547 0.00422 1.90009 A9 1.91144 0.00256 -0.00104 0.03553 0.03458 1.94602 A10 1.89048 0.00224 -0.00140 0.02683 0.02548 1.91597 A11 1.90568 0.00133 -0.00007 0.01432 0.01433 1.92001 A12 1.88479 -0.00134 0.00247 -0.05892 -0.05636 1.82843 A13 1.97349 -0.00605 0.00152 -0.02580 -0.02417 1.94932 A14 1.89048 0.00224 -0.00140 0.02683 0.02548 1.91597 A15 1.90568 0.00133 -0.00007 0.01432 0.01433 1.92001 A16 1.89586 0.00139 -0.00142 0.00547 0.00422 1.90009 A17 1.91144 0.00256 -0.00104 0.03553 0.03458 1.94602 A18 1.88479 -0.00134 0.00247 -0.05892 -0.05636 1.82843 A19 2.19358 -0.00415 0.00227 -0.03718 -0.03950 2.15409 A20 2.00396 0.00260 -0.00236 0.01658 0.00957 2.01353 A21 2.08432 0.00160 -0.00005 0.01233 0.00760 2.09192 A22 2.12966 -0.00118 0.00034 -0.00099 -0.00178 2.12789 A23 2.12353 0.00081 -0.00055 0.00825 0.00657 2.13009 A24 2.02996 0.00037 0.00020 -0.00660 -0.00753 2.02243 D1 0.05838 -0.00129 0.00380 0.03230 0.03599 0.09437 D2 -3.14133 -0.00002 0.00031 -0.14925 -0.14874 2.99311 D3 -3.09193 -0.00111 0.00295 0.12517 0.12793 -2.96400 D4 -0.00845 0.00016 -0.00054 -0.05639 -0.05681 -0.06526 D5 -2.29374 0.00117 0.05654 0.01963 0.07642 -2.21731 D6 1.89039 0.00125 0.05832 -0.00148 0.05699 1.94738 D7 -0.16434 0.00060 0.05676 0.04610 0.10307 -0.06127 D8 0.90362 -0.00003 0.05985 0.19388 0.25356 1.15718 D9 -1.19544 0.00004 0.06162 0.17276 0.23413 -0.96131 D10 3.03302 -0.00061 0.06006 0.22034 0.28021 -2.96996 D11 -3.11915 0.00056 0.00166 0.00705 0.00878 -3.11038 D12 -1.01703 0.00002 -0.00012 0.01604 0.01592 -1.00111 D13 1.03141 0.00042 0.00200 -0.03132 -0.02928 1.00212 D14 -1.01703 0.00002 -0.00012 0.01604 0.01592 -1.00111 D15 1.08510 -0.00051 -0.00190 0.02503 0.02305 1.10815 D16 3.13354 -0.00012 0.00022 -0.02233 -0.02215 3.11139 D17 1.03141 0.00042 0.00200 -0.03132 -0.02928 1.00212 D18 3.13354 -0.00012 0.00022 -0.02233 -0.02215 3.11139 D19 -1.10121 0.00028 0.00234 -0.06968 -0.06735 -1.16856 D20 -2.29374 0.00117 0.05654 0.01963 0.07642 -2.21731 D21 0.90362 -0.00003 0.05985 0.19388 0.25356 1.15718 D22 1.89039 0.00125 0.05832 -0.00148 0.05699 1.94738 D23 -1.19544 0.00004 0.06162 0.17276 0.23413 -0.96131 D24 -0.16434 0.00060 0.05676 0.04610 0.10307 -0.06127 D25 3.03302 -0.00061 0.06006 0.22034 0.28021 -2.96996 D26 -3.09193 -0.00111 0.00295 0.12517 0.12793 -2.96400 D27 0.05838 -0.00129 0.00380 0.03230 0.03599 0.09437 D28 -0.00845 0.00016 -0.00054 -0.05639 -0.05681 -0.06526 D29 -3.14133 -0.00002 0.00031 -0.14925 -0.14874 2.99311 Item Value Threshold Converged? Maximum Force 0.007577 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.314649 0.001800 NO RMS Displacement 0.121115 0.001200 NO Predicted change in Energy=-1.791023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497627 -4.256476 0.555611 2 6 0 -1.708253 -3.289604 -0.313873 3 6 0 -0.978200 -1.997087 -0.292228 4 6 0 -1.940598 -0.802337 -0.289521 5 6 0 -1.210613 0.490223 -0.310939 6 6 0 -1.418472 1.455378 0.561113 7 1 0 -0.834894 -4.134846 1.396513 8 1 0 -1.915263 -5.232246 0.428023 9 1 0 -2.267898 -3.489904 -1.215722 10 1 0 -0.329345 -1.945004 -1.163574 11 1 0 -0.306024 -1.934260 0.557139 12 1 0 -2.592220 -0.852705 -1.158901 13 1 0 -2.610072 -0.866840 0.561852 14 1 0 -0.653837 0.692302 -1.214166 15 1 0 -1.001240 2.431400 0.434122 16 1 0 -2.078529 1.332090 1.403876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317272 0.000000 3 C 2.468496 1.484603 0.000000 4 C 3.583510 2.498214 1.534159 0.000000 5 C 4.833676 3.812446 2.498214 1.484603 0.000000 6 C 5.712405 4.833676 3.583510 2.468496 1.317272 7 H 1.077555 2.098239 2.728076 3.894985 4.944474 8 H 1.069031 2.089766 3.444286 4.487717 5.812852 9 H 2.078117 1.080118 2.178226 2.861467 4.216384 10 H 3.108598 2.105073 1.087644 2.160045 2.726527 11 H 2.610097 2.135853 1.084984 2.160999 2.729461 12 H 3.965267 2.726527 2.160045 1.087644 2.105073 13 H 3.567521 2.729461 2.160999 1.084984 2.135853 14 H 5.323015 4.216384 2.861467 2.178226 1.080118 15 H 6.707372 5.812852 4.487717 3.444286 2.089766 16 H 5.682347 4.944474 3.894985 2.728076 2.098239 6 7 8 9 10 6 C 0.000000 7 H 5.682347 0.000000 8 H 6.707372 1.819191 0.000000 9 H 5.323015 3.048479 2.421158 0.000000 10 H 3.965267 3.406616 3.981744 2.479400 0.000000 11 H 3.567521 2.413883 3.671925 3.067901 1.720904 12 H 3.108598 4.515616 4.707120 2.657675 2.512716 13 H 2.610097 3.811533 4.422380 3.187055 3.056346 14 H 2.078117 5.490882 6.276006 4.482861 2.657675 15 H 1.069031 6.638483 7.717962 6.276006 4.707120 16 H 1.077555 5.606610 6.638483 5.490882 4.515616 11 12 13 14 15 11 H 0.000000 12 H 3.056346 0.000000 13 H 2.539300 1.720904 0.000000 14 H 3.187055 2.479400 3.067901 0.000000 15 H 4.422380 3.981744 3.671925 2.421158 0.000000 16 H 3.811533 3.406616 2.413883 3.048479 1.819191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643266 2.782823 0.569447 2 6 0 0.643266 1.794407 -0.301322 3 6 0 -0.343833 0.685704 -0.279791 4 6 0 0.343833 -0.685704 -0.279791 5 6 0 -0.643266 -1.794407 -0.301322 6 6 0 -0.643266 -2.782823 0.569447 7 1 0 -0.029064 2.803154 1.411281 8 1 0 1.257831 3.648232 0.442157 9 1 0 1.231416 1.872865 -1.203863 10 1 0 -0.990179 0.773293 -1.150156 11 1 0 -1.012932 0.765494 0.570580 12 1 0 0.990179 -0.773293 -1.150156 13 1 0 1.012932 -0.765494 0.570580 14 1 0 -1.231416 -1.872865 -1.203863 15 1 0 -1.257831 -3.648232 0.442157 16 1 0 0.029064 -2.803154 1.411281 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6065962 1.4056510 1.3756419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2634733929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686057561 A.U. after 12 cycles Convg = 0.4496D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996943 -0.000728306 -0.000305507 2 6 0.014798947 -0.021274326 -0.007625076 3 6 0.005369355 0.007674404 0.000982260 4 6 -0.005366230 -0.007676342 0.000984194 5 6 -0.014823041 0.021289266 -0.007536061 6 6 -0.000997907 0.000728904 -0.000300901 7 1 -0.003214952 0.001516163 -0.000638691 8 1 -0.004889365 -0.002102774 0.001711696 9 1 -0.006127842 0.002332210 0.005860692 10 1 -0.002880299 0.001541273 -0.003305674 11 1 -0.004383714 -0.000474954 0.003309478 12 1 0.002869773 -0.001534747 -0.003317843 13 1 0.004394212 0.000468445 0.003296458 14 1 0.006146431 -0.002343737 0.005836579 15 1 0.004894787 0.002099412 0.001700288 16 1 0.003212901 -0.001514891 -0.000651893 ------------------------------------------------------------------- Cartesian Forces: Max 0.021289266 RMS 0.006434569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016881636 RMS 0.004545886 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 4.95D-03 DEPred=-1.79D-03 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.46D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00208 0.00237 0.00990 0.01352 Eigenvalues --- 0.02584 0.02681 0.02701 0.03737 0.03909 Eigenvalues --- 0.03971 0.04475 0.05258 0.09153 0.09156 Eigenvalues --- 0.11902 0.12742 0.12955 0.14382 0.15727 Eigenvalues --- 0.15833 0.16000 0.16000 0.19607 0.21842 Eigenvalues --- 0.22068 0.23782 0.27330 0.28318 0.28519 Eigenvalues --- 0.35800 0.36562 0.37203 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37288 Eigenvalues --- 0.53930 0.598841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.55200077D-03 EMin= 1.56159270D-03 Quartic linear search produced a step of -0.83208. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.06787647 RMS(Int)= 0.01025894 Iteration 2 RMS(Cart)= 0.01357250 RMS(Int)= 0.00159130 Iteration 3 RMS(Cart)= 0.00013588 RMS(Int)= 0.00158267 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00158267 ClnCor: largest displacement from symmetrization is 6.94D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48928 0.00034 0.00575 -0.01251 -0.00676 2.48253 R2 2.03628 -0.00230 -0.00810 0.00324 -0.00486 2.03142 R3 2.02018 0.00363 0.01205 -0.00651 0.00553 2.02571 R4 2.80549 0.01688 0.05741 -0.02173 0.03569 2.84118 R5 2.04113 -0.00215 -0.00718 0.00289 -0.00429 2.03683 R6 2.89914 0.00876 0.03411 -0.00604 0.02807 2.92721 R7 2.05535 0.00100 0.00399 -0.00839 -0.00441 2.05094 R8 2.05032 -0.00015 -0.00123 -0.00137 -0.00260 2.04772 R9 2.80549 0.01688 0.05741 -0.02173 0.03569 2.84118 R10 2.05535 0.00100 0.00399 -0.00839 -0.00441 2.05094 R11 2.05032 -0.00015 -0.00123 -0.00137 -0.00260 2.04772 R12 2.48928 0.00034 0.00575 -0.01251 -0.00676 2.48253 R13 2.04113 -0.00215 -0.00718 0.00289 -0.00429 2.03683 R14 2.02018 0.00363 0.01205 -0.00651 0.00553 2.02571 R15 2.03628 -0.00230 -0.00810 0.00324 -0.00486 2.03142 A1 2.13009 -0.00117 -0.00546 0.00573 0.00033 2.13043 A2 2.12789 0.00075 0.00148 -0.01067 -0.00913 2.11876 A3 2.02243 0.00081 0.00626 0.00524 0.01156 2.03400 A4 2.15409 0.00741 0.03286 -0.00950 0.01822 2.17231 A5 2.09192 -0.00430 -0.00632 0.00311 -0.00834 2.08358 A6 2.01353 -0.00161 -0.00796 0.02679 0.01367 2.02720 A7 1.94932 0.00759 0.02011 -0.02403 -0.00416 1.94516 A8 1.90009 -0.00140 -0.00352 0.00586 0.00215 1.90224 A9 1.94602 -0.00328 -0.02877 0.01525 -0.01379 1.93223 A10 1.91597 -0.00417 -0.02120 0.00843 -0.01281 1.90316 A11 1.92001 -0.00312 -0.01193 -0.00174 -0.01389 1.90612 A12 1.82843 0.00403 0.04690 -0.00199 0.04490 1.87333 A13 1.94932 0.00759 0.02011 -0.02403 -0.00416 1.94516 A14 1.91597 -0.00417 -0.02120 0.00843 -0.01281 1.90316 A15 1.92001 -0.00312 -0.01193 -0.00174 -0.01389 1.90612 A16 1.90009 -0.00140 -0.00352 0.00586 0.00215 1.90224 A17 1.94602 -0.00328 -0.02877 0.01525 -0.01379 1.93223 A18 1.82843 0.00403 0.04690 -0.00199 0.04490 1.87333 A19 2.15409 0.00741 0.03286 -0.00950 0.01822 2.17231 A20 2.01353 -0.00161 -0.00796 0.02679 0.01367 2.02720 A21 2.09192 -0.00430 -0.00632 0.00311 -0.00834 2.08358 A22 2.12789 0.00075 0.00148 -0.01067 -0.00913 2.11876 A23 2.13009 -0.00117 -0.00546 0.00573 0.00033 2.13043 A24 2.02243 0.00081 0.00626 0.00524 0.01156 2.03400 D1 0.09437 -0.00145 -0.02995 -0.08551 -0.11454 -0.02017 D2 2.99311 0.00589 0.12377 0.02128 0.14413 3.13724 D3 -2.96400 -0.00729 -0.10644 -0.09018 -0.19571 3.12347 D4 -0.06526 0.00005 0.04727 0.01661 0.06296 -0.00230 D5 -2.21731 0.00312 -0.06359 0.08686 0.02380 -2.19351 D6 1.94738 0.00442 -0.04742 0.08780 0.04102 1.98840 D7 -0.06127 0.00222 -0.08576 0.07816 -0.00696 -0.06823 D8 1.15718 -0.00350 -0.21098 -0.01279 -0.22446 0.93272 D9 -0.96131 -0.00220 -0.19481 -0.01186 -0.20724 -1.16855 D10 -2.96996 -0.00441 -0.23315 -0.02150 -0.25522 3.05801 D11 -3.11038 -0.00082 -0.00731 0.03242 0.02510 -3.08527 D12 -1.00111 -0.00043 -0.01324 0.02975 0.01656 -0.98455 D13 1.00212 0.00029 0.02437 0.03114 0.05544 1.05757 D14 -1.00111 -0.00043 -0.01324 0.02975 0.01656 -0.98455 D15 1.10815 -0.00005 -0.01918 0.02708 0.00803 1.11618 D16 3.11139 0.00067 0.01843 0.02847 0.04691 -3.12489 D17 1.00212 0.00029 0.02437 0.03114 0.05544 1.05757 D18 3.11139 0.00067 0.01843 0.02847 0.04691 -3.12489 D19 -1.16856 0.00139 0.05604 0.02986 0.08579 -1.08277 D20 -2.21731 0.00312 -0.06359 0.08686 0.02380 -2.19351 D21 1.15718 -0.00350 -0.21098 -0.01279 -0.22446 0.93272 D22 1.94738 0.00442 -0.04742 0.08780 0.04102 1.98840 D23 -0.96131 -0.00220 -0.19481 -0.01186 -0.20724 -1.16855 D24 -0.06127 0.00222 -0.08576 0.07816 -0.00696 -0.06823 D25 -2.96996 -0.00441 -0.23315 -0.02150 -0.25522 3.05801 D26 -2.96400 -0.00729 -0.10644 -0.09018 -0.19571 3.12347 D27 0.09437 -0.00145 -0.02995 -0.08551 -0.11454 -0.02017 D28 -0.06526 0.00005 0.04727 0.01661 0.06296 -0.00230 D29 2.99311 0.00589 0.12377 0.02128 0.14413 3.13724 Item Value Threshold Converged? Maximum Force 0.016882 0.000450 NO RMS Force 0.004546 0.000300 NO Maximum Displacement 0.187093 0.001800 NO RMS Displacement 0.074864 0.001200 NO Predicted change in Energy=-2.425099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454406 -4.285123 0.525991 2 6 0 -1.651075 -3.316356 -0.339232 3 6 0 -0.952732 -1.985483 -0.299631 4 6 0 -1.966089 -0.813927 -0.296866 5 6 0 -1.267872 0.517025 -0.336064 6 6 0 -1.461787 1.484084 0.531687 7 1 0 -0.748844 -4.195819 1.332088 8 1 0 -1.992323 -5.210034 0.460553 9 1 0 -2.366642 -3.453890 -1.133462 10 1 0 -0.311552 -1.897031 -1.170818 11 1 0 -0.319243 -1.911081 0.576360 12 1 0 -2.610036 -0.900663 -1.166183 13 1 0 -2.596791 -0.890056 0.580985 14 1 0 -0.554832 0.656125 -1.132291 15 1 0 -0.924077 2.409124 0.466363 16 1 0 -2.164783 1.393189 1.339845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313696 0.000000 3 C 2.494328 1.503488 0.000000 4 C 3.603903 2.522535 1.549014 0.000000 5 C 4.882475 3.852488 2.522535 1.503488 0.000000 6 C 5.769215 4.882475 3.603903 2.494328 1.313696 7 H 1.074982 2.093032 2.754934 3.946184 5.026232 8 H 1.071960 2.083776 3.472227 4.460957 5.827404 9 H 2.068068 1.077847 2.202416 2.798167 4.196582 10 H 3.144560 2.121401 1.085312 2.162036 2.727458 11 H 2.631959 2.141701 1.083607 2.162955 2.761904 12 H 3.956450 2.727458 2.162036 1.085312 2.121401 13 H 3.582534 2.761904 2.162955 1.083607 2.141701 14 H 5.289146 4.196582 2.798167 2.202416 1.077847 15 H 6.715486 5.827404 4.460957 3.472227 2.083776 16 H 5.780157 5.026232 3.946184 2.754934 2.093032 6 7 8 9 10 6 C 0.000000 7 H 5.780157 0.000000 8 H 6.715486 1.826047 0.000000 9 H 5.289146 3.040833 2.401050 0.000000 10 H 3.956450 3.426395 4.057382 2.578488 0.000000 11 H 3.582534 2.444526 3.700770 3.081492 1.747251 12 H 3.144560 4.534693 4.647420 2.565010 2.505154 13 H 2.631959 3.860975 4.363725 3.092821 3.050431 14 H 2.068068 5.445380 6.246228 4.491646 2.565010 15 H 1.071960 6.663742 7.693683 6.246228 4.647420 16 H 1.074982 5.765583 6.663742 5.445380 4.534693 11 12 13 14 15 11 H 0.000000 12 H 3.050431 0.000000 13 H 2.495945 1.747251 0.000000 14 H 3.092821 2.578488 3.081492 0.000000 15 H 4.363725 4.057382 3.700770 2.401050 0.000000 16 H 3.860975 3.426395 2.444526 3.040833 1.826047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566901 2.828353 0.553432 2 6 0 0.566901 1.840935 -0.313056 3 6 0 -0.380815 0.674419 -0.273657 4 6 0 0.380815 -0.674419 -0.273657 5 6 0 -0.566901 -1.840935 -0.313056 6 6 0 -0.566901 -2.828353 0.553432 7 1 0 -0.141287 2.879327 1.360561 8 1 0 1.277033 3.628688 0.488051 9 1 0 1.294451 1.835243 -1.108286 10 1 0 -1.028010 0.715643 -1.143910 11 1 0 -1.015311 0.725658 0.603266 12 1 0 1.028010 -0.715643 -1.143910 13 1 0 1.015311 -0.725658 0.603266 14 1 0 -1.294451 -1.835243 -1.108286 15 1 0 -1.277033 -3.628688 0.488051 16 1 0 0.141287 -2.879327 1.360561 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6262613 1.3800750 1.3577375 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2491407776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691965512 A.U. after 11 cycles Convg = 0.4488D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183476 -0.002590827 0.001758257 2 6 -0.001279362 -0.000793513 0.001052920 3 6 0.000017193 0.001296578 -0.001759009 4 6 -0.000022787 -0.001293109 -0.001761497 5 6 0.001282704 0.000791440 0.001050410 6 6 0.000189072 0.002587357 0.001762767 7 1 -0.000798976 0.000206743 0.000021401 8 1 0.000329721 -0.001660814 0.000354136 9 1 0.000963767 0.001056561 -0.000187343 10 1 0.000548417 0.001701046 -0.001675763 11 1 -0.000337855 -0.000835258 0.000434982 12 1 -0.000553745 -0.001697742 -0.001677360 13 1 0.000339239 0.000834400 0.000435551 14 1 -0.000964361 -0.001056193 -0.000186361 15 1 -0.000328589 0.001660112 0.000358455 16 1 0.000799039 -0.000206782 0.000018454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590827 RMS 0.001131847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004290488 RMS 0.001360652 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 17 DE= -9.54D-04 DEPred=-2.43D-03 R= 3.93D-01 Trust test= 3.93D-01 RLast= 3.16D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00208 0.00237 0.01250 0.01532 Eigenvalues --- 0.02681 0.02681 0.02804 0.03913 0.03942 Eigenvalues --- 0.04058 0.04435 0.05347 0.08994 0.09005 Eigenvalues --- 0.12468 0.12644 0.12929 0.14618 0.15889 Eigenvalues --- 0.15999 0.16000 0.16000 0.20076 0.21941 Eigenvalues --- 0.22000 0.24090 0.28043 0.28519 0.28815 Eigenvalues --- 0.35837 0.37085 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.37482 Eigenvalues --- 0.53930 0.645351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.37755081D-04 EMin= 1.52252141D-03 Quartic linear search produced a step of -0.23017. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05567534 RMS(Int)= 0.00163210 Iteration 2 RMS(Cart)= 0.00208870 RMS(Int)= 0.00004736 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004734 ClnCor: largest displacement from symmetrization is 9.52D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48253 0.00429 0.00315 0.00056 0.00370 2.48623 R2 2.03142 -0.00049 -0.00112 0.00010 -0.00102 2.03040 R3 2.02571 0.00125 0.00206 0.00022 0.00228 2.02799 R4 2.84118 0.00372 0.00767 -0.00014 0.00753 2.84871 R5 2.03683 -0.00064 -0.00100 0.00009 -0.00091 2.03593 R6 2.92721 0.00074 0.00297 0.00081 0.00378 2.93099 R7 2.05094 0.00181 0.00212 0.00098 0.00310 2.05404 R8 2.04772 0.00010 0.00026 -0.00014 0.00012 2.04784 R9 2.84118 0.00372 0.00767 -0.00014 0.00753 2.84871 R10 2.05094 0.00181 0.00212 0.00098 0.00310 2.05404 R11 2.04772 0.00010 0.00026 -0.00014 0.00012 2.04784 R12 2.48253 0.00429 0.00315 0.00056 0.00370 2.48623 R13 2.03683 -0.00064 -0.00100 0.00009 -0.00091 2.03593 R14 2.02571 0.00125 0.00206 0.00022 0.00228 2.02799 R15 2.03142 -0.00049 -0.00112 0.00010 -0.00102 2.03040 A1 2.13043 -0.00067 -0.00159 -0.00107 -0.00265 2.12778 A2 2.11876 0.00136 0.00251 0.00181 0.00433 2.12308 A3 2.03400 -0.00068 -0.00093 -0.00075 -0.00167 2.03232 A4 2.17231 0.00229 0.00490 0.00137 0.00641 2.17872 A5 2.08358 0.00010 0.00017 0.00255 0.00287 2.08645 A6 2.02720 -0.00238 -0.00535 -0.00398 -0.00919 2.01801 A7 1.94516 0.00141 0.00652 -0.00259 0.00392 1.94907 A8 1.90224 0.00087 -0.00147 0.00463 0.00316 1.90540 A9 1.93223 -0.00133 -0.00478 -0.00140 -0.00617 1.92606 A10 1.90316 -0.00141 -0.00292 -0.00107 -0.00400 1.89916 A11 1.90612 -0.00011 -0.00010 -0.00137 -0.00150 1.90463 A12 1.87333 0.00053 0.00264 0.00198 0.00464 1.87796 A13 1.94516 0.00141 0.00652 -0.00259 0.00392 1.94907 A14 1.90316 -0.00141 -0.00292 -0.00107 -0.00400 1.89916 A15 1.90612 -0.00011 -0.00010 -0.00137 -0.00150 1.90463 A16 1.90224 0.00087 -0.00147 0.00463 0.00316 1.90540 A17 1.93223 -0.00133 -0.00478 -0.00140 -0.00617 1.92606 A18 1.87333 0.00053 0.00264 0.00198 0.00464 1.87796 A19 2.17231 0.00229 0.00490 0.00137 0.00641 2.17872 A20 2.02720 -0.00238 -0.00535 -0.00398 -0.00919 2.01801 A21 2.08358 0.00010 0.00017 0.00255 0.00287 2.08645 A22 2.11876 0.00136 0.00251 0.00181 0.00433 2.12308 A23 2.13043 -0.00067 -0.00159 -0.00107 -0.00265 2.12778 A24 2.03400 -0.00068 -0.00093 -0.00075 -0.00167 2.03232 D1 -0.02017 0.00070 0.01808 -0.00291 0.01513 -0.00504 D2 3.13724 0.00044 0.00106 0.00198 0.00308 3.14032 D3 3.12347 0.00070 0.01560 -0.00073 0.01483 3.13830 D4 -0.00230 0.00043 -0.00142 0.00416 0.00278 0.00048 D5 -2.19351 0.00021 -0.02307 0.09012 0.06701 -2.12650 D6 1.98840 0.00051 -0.02256 0.09003 0.06743 2.05583 D7 -0.06823 0.00012 -0.02212 0.08562 0.06349 -0.00473 D8 0.93272 0.00049 -0.00670 0.08541 0.07873 1.01145 D9 -1.16855 0.00079 -0.00619 0.08533 0.07915 -1.08940 D10 3.05801 0.00039 -0.00575 0.08092 0.07521 3.13322 D11 -3.08527 -0.00125 -0.00780 0.00125 -0.00657 -3.09184 D12 -0.98455 -0.00021 -0.00748 0.00469 -0.00280 -0.98735 D13 1.05757 -0.00044 -0.00602 0.00568 -0.00034 1.05723 D14 -0.98455 -0.00021 -0.00748 0.00469 -0.00280 -0.98735 D15 1.11618 0.00083 -0.00715 0.00813 0.00098 1.11715 D16 -3.12489 0.00061 -0.00570 0.00912 0.00343 -3.12146 D17 1.05757 -0.00044 -0.00602 0.00568 -0.00034 1.05723 D18 -3.12489 0.00061 -0.00570 0.00912 0.00343 -3.12146 D19 -1.08277 0.00038 -0.00424 0.01011 0.00588 -1.07689 D20 -2.19351 0.00021 -0.02307 0.09012 0.06701 -2.12650 D21 0.93272 0.00049 -0.00670 0.08541 0.07873 1.01145 D22 1.98840 0.00051 -0.02256 0.09003 0.06743 2.05583 D23 -1.16855 0.00079 -0.00619 0.08533 0.07915 -1.08940 D24 -0.06823 0.00012 -0.02212 0.08562 0.06349 -0.00473 D25 3.05801 0.00039 -0.00575 0.08092 0.07521 3.13322 D26 3.12347 0.00070 0.01560 -0.00073 0.01483 3.13830 D27 -0.02017 0.00070 0.01808 -0.00291 0.01513 -0.00504 D28 -0.00230 0.00043 -0.00142 0.00416 0.00278 0.00048 D29 3.13724 0.00044 0.00106 0.00198 0.00308 3.14032 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.159563 0.001800 NO RMS Displacement 0.055571 0.001200 NO Predicted change in Energy=-4.923884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478641 -4.268980 0.552955 2 6 0 -1.630154 -3.325024 -0.350894 3 6 0 -0.946944 -1.981721 -0.315813 4 6 0 -1.971929 -0.817657 -0.313038 5 6 0 -1.288830 0.525715 -0.347642 6 6 0 -1.437466 1.467887 0.558543 7 1 0 -0.833058 -4.143445 1.402596 8 1 0 -1.993755 -5.207503 0.478678 9 1 0 -2.286650 -3.492105 -1.188637 10 1 0 -0.307433 -1.883594 -1.189234 11 1 0 -0.316850 -1.902116 0.562242 12 1 0 -2.614213 -0.914064 -1.184613 13 1 0 -2.599229 -0.898994 0.566858 14 1 0 -0.634999 0.694448 -1.187137 15 1 0 -0.922588 2.406557 0.484479 16 1 0 -2.080346 1.340677 1.409982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315656 0.000000 3 C 2.503800 1.507471 0.000000 4 C 3.592340 2.530837 1.551014 0.000000 5 C 4.882234 3.865839 2.530837 1.507471 0.000000 6 C 5.737017 4.882234 3.592340 2.503800 1.315656 7 H 1.074442 2.092821 2.763866 3.911687 5.007207 8 H 1.073167 2.089048 3.483203 4.460722 5.835197 9 H 2.071125 1.077366 2.199521 2.831677 4.224429 10 H 3.177580 2.128409 1.086953 2.162057 2.734262 11 H 2.636643 2.140853 1.083669 2.163666 2.768935 12 H 3.945140 2.734262 2.162057 1.086953 2.128409 13 H 3.551439 2.768935 2.163666 1.083669 2.140853 14 H 5.326844 4.224429 2.831677 2.199521 1.077366 15 H 6.699006 5.835197 4.460722 3.483203 2.089048 16 H 5.706557 5.007207 3.911687 2.763866 2.092821 6 7 8 9 10 6 C 0.000000 7 H 5.706557 0.000000 8 H 6.699006 1.825667 0.000000 9 H 5.326844 3.041655 2.410046 0.000000 10 H 3.945140 3.478619 4.083379 2.550413 0.000000 11 H 3.551439 2.448719 3.707368 3.077947 1.751600 12 H 3.177580 4.505005 4.645980 2.598770 2.502248 13 H 2.636643 3.787385 4.351739 3.147013 3.050513 14 H 2.071125 5.491007 6.281257 4.500576 2.598770 15 H 1.073167 6.614642 7.689041 6.281257 4.645980 16 H 1.074442 5.624178 6.614642 5.491007 4.505005 11 12 13 14 15 11 H 0.000000 12 H 3.050513 0.000000 13 H 2.493097 1.751600 0.000000 14 H 3.147013 2.550413 3.077947 0.000000 15 H 4.351739 4.083379 3.707368 2.410046 0.000000 16 H 3.787385 3.478619 2.448719 3.041655 1.825667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471128 2.829555 0.580535 2 6 0 0.471128 1.874624 -0.324483 3 6 0 -0.414653 0.655343 -0.289641 4 6 0 0.414653 -0.655343 -0.289641 5 6 0 -0.471128 -1.874624 -0.324483 6 6 0 -0.471128 -2.829555 0.580535 7 1 0 -0.184959 2.806000 1.431076 8 1 0 1.127233 3.675552 0.506364 9 1 0 1.144539 1.937479 -1.163104 10 1 0 -1.062874 0.660007 -1.162140 11 1 0 -1.048186 0.674677 0.589336 12 1 0 1.062874 -0.660007 -1.162140 13 1 0 1.048186 -0.674677 0.589336 14 1 0 -1.144539 -1.937479 -1.163104 15 1 0 -1.127233 -3.675552 0.506364 16 1 0 0.184959 -2.806000 1.431076 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1510874 1.3891373 1.3577395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9742098865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692432913 A.U. after 11 cycles Convg = 0.3551D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498971 -0.000293597 0.000304369 2 6 -0.000195108 -0.000470282 -0.000055375 3 6 0.000280163 0.000535827 -0.000372124 4 6 -0.000281346 -0.000535094 -0.000372287 5 6 0.000194933 0.000470391 -0.000055068 6 6 0.000499937 0.000292998 0.000303360 7 1 -0.000089001 0.000018333 0.000079917 8 1 0.000131129 -0.000323826 0.000288289 9 1 0.000244196 0.000311120 -0.000035647 10 1 0.000104734 0.000682727 -0.000282386 11 1 0.000038181 -0.000232664 0.000073157 12 1 -0.000105633 -0.000682169 -0.000283397 13 1 -0.000037948 0.000232519 0.000073737 14 1 -0.000244309 -0.000311050 -0.000035484 15 1 -0.000130211 0.000323257 0.000289342 16 1 0.000089254 -0.000018490 0.000079597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682727 RMS 0.000302040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846944 RMS 0.000326094 Search for a local minimum. Step number 18 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 16 15 17 18 DE= -4.67D-04 DEPred=-4.92D-04 R= 9.49D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5982D-01 Trust test= 9.49D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00220 0.00237 0.01257 0.02197 Eigenvalues --- 0.02681 0.02681 0.02978 0.03797 0.04050 Eigenvalues --- 0.04119 0.04508 0.05352 0.08942 0.09027 Eigenvalues --- 0.12475 0.12661 0.12901 0.14562 0.15787 Eigenvalues --- 0.16000 0.16000 0.16000 0.20216 0.21958 Eigenvalues --- 0.22000 0.24365 0.27959 0.28519 0.31937 Eigenvalues --- 0.35852 0.37159 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37290 0.37665 Eigenvalues --- 0.53930 0.635391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03223397D-04 EMin= 1.86693276D-03 Quartic linear search produced a step of 0.55779. Iteration 1 RMS(Cart)= 0.08775426 RMS(Int)= 0.00355086 Iteration 2 RMS(Cart)= 0.00530243 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00001162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 ClnCor: largest displacement from symmetrization is 4.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48623 0.00084 0.00207 -0.00138 0.00068 2.48691 R2 2.03040 0.00001 -0.00057 0.00054 -0.00003 2.03037 R3 2.02799 0.00020 0.00127 -0.00084 0.00043 2.02842 R4 2.84871 0.00085 0.00420 -0.00308 0.00112 2.84983 R5 2.03593 -0.00017 -0.00051 0.00003 -0.00048 2.03545 R6 2.93099 -0.00016 0.00211 0.00051 0.00262 2.93361 R7 2.05404 0.00035 0.00173 -0.00165 0.00008 2.05412 R8 2.04784 0.00006 0.00006 -0.00028 -0.00021 2.04763 R9 2.84871 0.00085 0.00420 -0.00308 0.00112 2.84983 R10 2.05404 0.00035 0.00173 -0.00165 0.00008 2.05412 R11 2.04784 0.00006 0.00006 -0.00028 -0.00021 2.04763 R12 2.48623 0.00084 0.00207 -0.00138 0.00068 2.48691 R13 2.03593 -0.00017 -0.00051 0.00003 -0.00048 2.03545 R14 2.02799 0.00020 0.00127 -0.00084 0.00043 2.02842 R15 2.03040 0.00001 -0.00057 0.00054 -0.00003 2.03037 A1 2.12778 -0.00023 -0.00148 -0.00037 -0.00185 2.12593 A2 2.12308 0.00052 0.00241 0.00071 0.00312 2.12620 A3 2.03232 -0.00029 -0.00093 -0.00034 -0.00127 2.03105 A4 2.17872 0.00023 0.00358 -0.00350 0.00004 2.17876 A5 2.08645 0.00024 0.00160 0.00057 0.00213 2.08858 A6 2.01801 -0.00047 -0.00512 0.00287 -0.00229 2.01572 A7 1.94907 -0.00033 0.00219 -0.00696 -0.00478 1.94429 A8 1.90540 0.00059 0.00177 0.00452 0.00629 1.91169 A9 1.92606 -0.00014 -0.00344 0.00323 -0.00023 1.92583 A10 1.89916 -0.00025 -0.00223 0.00145 -0.00078 1.89838 A11 1.90463 0.00015 -0.00083 -0.00083 -0.00167 1.90296 A12 1.87796 -0.00001 0.00259 -0.00122 0.00136 1.87932 A13 1.94907 -0.00033 0.00219 -0.00696 -0.00478 1.94429 A14 1.89916 -0.00025 -0.00223 0.00145 -0.00078 1.89838 A15 1.90463 0.00015 -0.00083 -0.00083 -0.00167 1.90296 A16 1.90540 0.00059 0.00177 0.00452 0.00629 1.91169 A17 1.92606 -0.00014 -0.00344 0.00323 -0.00023 1.92583 A18 1.87796 -0.00001 0.00259 -0.00122 0.00136 1.87932 A19 2.17872 0.00023 0.00358 -0.00350 0.00004 2.17876 A20 2.01801 -0.00047 -0.00512 0.00287 -0.00229 2.01572 A21 2.08645 0.00024 0.00160 0.00057 0.00213 2.08858 A22 2.12308 0.00052 0.00241 0.00071 0.00312 2.12620 A23 2.12778 -0.00023 -0.00148 -0.00037 -0.00185 2.12593 A24 2.03232 -0.00029 -0.00093 -0.00034 -0.00127 2.03105 D1 -0.00504 0.00003 0.00844 -0.02078 -0.01234 -0.01738 D2 3.14032 0.00017 0.00172 0.00013 0.00185 -3.14102 D3 3.13830 -0.00001 0.00827 -0.02041 -0.01213 3.12617 D4 0.00048 0.00013 0.00155 0.00050 0.00205 0.00253 D5 -2.12650 0.00030 0.03738 0.08052 0.11790 -2.00861 D6 2.05583 0.00043 0.03761 0.08013 0.11775 2.17358 D7 -0.00473 0.00016 0.03542 0.07697 0.11239 0.10766 D8 1.01145 0.00016 0.04391 0.06034 0.10425 1.11570 D9 -1.08940 0.00029 0.04415 0.05995 0.10411 -0.98529 D10 3.13322 0.00002 0.04195 0.05680 0.09875 -3.05122 D11 -3.09184 -0.00042 -0.00366 0.01054 0.00688 -3.08497 D12 -0.98735 -0.00006 -0.00156 0.01275 0.01119 -0.97616 D13 1.05723 -0.00013 -0.00019 0.01163 0.01144 1.06867 D14 -0.98735 -0.00006 -0.00156 0.01275 0.01119 -0.97616 D15 1.11715 0.00030 0.00054 0.01496 0.01550 1.13266 D16 -3.12146 0.00024 0.00191 0.01384 0.01575 -3.10571 D17 1.05723 -0.00013 -0.00019 0.01163 0.01144 1.06867 D18 -3.12146 0.00024 0.00191 0.01384 0.01575 -3.10571 D19 -1.07689 0.00017 0.00328 0.01273 0.01601 -1.06088 D20 -2.12650 0.00030 0.03738 0.08052 0.11790 -2.00861 D21 1.01145 0.00016 0.04391 0.06034 0.10425 1.11570 D22 2.05583 0.00043 0.03761 0.08013 0.11775 2.17358 D23 -1.08940 0.00029 0.04415 0.05995 0.10411 -0.98529 D24 -0.00473 0.00016 0.03542 0.07697 0.11239 0.10766 D25 3.13322 0.00002 0.04195 0.05680 0.09875 -3.05122 D26 3.13830 -0.00001 0.00827 -0.02041 -0.01213 3.12617 D27 -0.00504 0.00003 0.00844 -0.02078 -0.01234 -0.01738 D28 0.00048 0.00013 0.00155 0.00050 0.00205 0.00253 D29 3.14032 0.00017 0.00172 0.00013 0.00185 -3.14102 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.249437 0.001800 NO RMS Displacement 0.087376 0.001200 NO Predicted change in Energy=-1.771086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517878 -4.222294 0.586186 2 6 0 -1.585564 -3.326670 -0.375677 3 6 0 -0.931338 -1.968495 -0.335630 4 6 0 -1.987598 -0.830844 -0.332830 5 6 0 -1.333498 0.527410 -0.372280 6 6 0 -1.398124 1.421137 0.591556 7 1 0 -0.960496 -4.044452 1.487345 8 1 0 -2.014976 -5.170779 0.512385 9 1 0 -2.154895 -3.540954 -1.264561 10 1 0 -0.290077 -1.848227 -1.205042 11 1 0 -0.309753 -1.875697 0.547046 12 1 0 -2.631620 -0.949400 -1.200436 13 1 0 -2.606374 -0.925383 0.551632 14 1 0 -0.766995 0.743447 -1.262545 15 1 0 -0.901261 2.369766 0.518045 16 1 0 -1.952640 1.241517 1.494131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316018 0.000000 3 C 2.504673 1.508064 0.000000 4 C 3.545020 2.528363 1.552398 0.000000 5 C 4.848953 3.862316 2.528363 1.508064 0.000000 6 C 5.644704 4.848953 3.545020 2.504673 1.316018 7 H 1.074426 2.092074 2.762913 3.833439 4.949673 8 H 1.073394 2.091359 3.485401 4.421558 5.806583 9 H 2.072506 1.077112 2.198325 2.870681 4.245285 10 H 3.217482 2.133525 1.086996 2.162730 2.725046 11 H 2.639625 2.141129 1.083557 2.163576 2.769140 12 H 3.891565 2.725046 2.162730 1.086996 2.133525 13 H 3.472124 2.769140 2.163576 1.083557 2.141129 14 H 5.351656 4.245285 2.870681 2.198325 1.077112 15 H 6.621188 5.806583 4.421558 3.485401 2.091359 16 H 5.555773 4.949673 3.833439 2.762913 2.092074 6 7 8 9 10 6 C 0.000000 7 H 5.555773 0.000000 8 H 6.621188 1.825127 0.000000 9 H 5.351656 3.041889 2.415252 0.000000 10 H 3.891565 3.538618 4.118760 2.519209 0.000000 11 H 3.472124 2.451761 3.710330 3.075638 1.752414 12 H 3.217482 4.426756 4.597178 2.635817 2.508134 13 H 2.639625 3.648707 4.286569 3.216147 3.050046 14 H 2.072506 5.524791 6.299674 4.503594 2.635817 15 H 1.073394 6.487314 7.622350 6.299674 4.597178 16 H 1.074426 5.378277 6.487314 5.524791 4.426756 11 12 13 14 15 11 H 0.000000 12 H 3.050046 0.000000 13 H 2.485475 1.752414 0.000000 14 H 3.216147 2.519209 3.075638 0.000000 15 H 4.286569 4.118760 3.710330 2.415252 0.000000 16 H 3.648707 3.538618 2.451761 3.041889 1.825127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050552 2.821899 0.616134 2 6 0 0.050552 1.930496 -0.346717 3 6 0 -0.549978 0.547731 -0.306968 4 6 0 0.549978 -0.547731 -0.306968 5 6 0 -0.050552 -1.930496 -0.346717 6 6 0 0.050552 -2.821899 0.616134 7 1 0 -0.599084 2.621558 1.518003 8 1 0 0.408942 3.789171 0.542478 9 1 0 0.609618 2.167708 -1.236293 10 1 0 -1.187458 0.403272 -1.175479 11 1 0 -1.166021 0.429874 0.576602 12 1 0 1.187458 -0.403272 -1.175479 13 1 0 1.166021 -0.429874 0.576602 14 1 0 -0.609618 -2.167708 -1.236293 15 1 0 -0.408942 -3.789171 0.542478 16 1 0 0.599084 -2.621558 1.518003 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4406561 1.4216097 1.3773076 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3154996649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692600388 A.U. after 12 cycles Convg = 0.6673D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104394 0.000015182 -0.000008735 2 6 -0.000319366 -0.000285150 -0.000218361 3 6 0.000306095 0.000191161 -0.000131917 4 6 -0.000306514 -0.000190902 -0.000131320 5 6 0.000318671 0.000285581 -0.000218812 6 6 0.000104366 -0.000015164 -0.000009097 7 1 0.000058908 -0.000027886 0.000111293 8 1 0.000076802 -0.000028747 0.000058891 9 1 -0.000025215 -0.000001098 0.000045417 10 1 0.000005698 0.000133153 0.000078745 11 1 -0.000011991 0.000046242 0.000064730 12 1 -0.000005448 -0.000133307 0.000078500 13 1 0.000012196 -0.000046370 0.000064601 14 1 0.000025359 0.000001009 0.000045339 15 1 -0.000076615 0.000028631 0.000059191 16 1 -0.000058554 0.000027666 0.000111534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319366 RMS 0.000136899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000431335 RMS 0.000103867 Search for a local minimum. Step number 19 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 18 19 DE= -1.67D-04 DEPred=-1.77D-04 R= 9.46D-01 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 8.4853D-01 1.1466D+00 Trust test= 9.46D-01 RLast= 3.82D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00221 0.00237 0.01260 0.02177 Eigenvalues --- 0.02681 0.02681 0.02979 0.03784 0.04083 Eigenvalues --- 0.04125 0.04505 0.05366 0.08830 0.08972 Eigenvalues --- 0.12379 0.12628 0.12852 0.14528 0.15716 Eigenvalues --- 0.15999 0.16000 0.16000 0.20350 0.21955 Eigenvalues --- 0.22000 0.24202 0.27883 0.28519 0.31875 Eigenvalues --- 0.35849 0.37159 0.37207 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.37685 Eigenvalues --- 0.53930 0.633171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.66837460D-06. DIIS coeffs: 0.99429 0.00571 Iteration 1 RMS(Cart)= 0.00280227 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 2.52D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48691 0.00015 0.00000 0.00013 0.00013 2.48704 R2 2.03037 0.00012 0.00000 0.00038 0.00038 2.03075 R3 2.02842 -0.00001 0.00000 -0.00010 -0.00010 2.02832 R4 2.84983 0.00043 -0.00001 0.00162 0.00162 2.85144 R5 2.03545 -0.00002 0.00000 -0.00005 -0.00004 2.03540 R6 2.93361 -0.00004 -0.00001 -0.00034 -0.00036 2.93325 R7 2.05412 -0.00004 0.00000 -0.00010 -0.00010 2.05402 R8 2.04763 0.00005 0.00000 0.00016 0.00016 2.04779 R9 2.84983 0.00043 -0.00001 0.00162 0.00162 2.85144 R10 2.05412 -0.00004 0.00000 -0.00010 -0.00010 2.05402 R11 2.04763 0.00005 0.00000 0.00016 0.00016 2.04779 R12 2.48691 0.00015 0.00000 0.00013 0.00013 2.48704 R13 2.03545 -0.00002 0.00000 -0.00005 -0.00004 2.03540 R14 2.02842 -0.00001 0.00000 -0.00010 -0.00010 2.02832 R15 2.03037 0.00012 0.00000 0.00038 0.00038 2.03075 A1 2.12593 0.00001 0.00001 -0.00013 -0.00012 2.12581 A2 2.12620 0.00009 -0.00002 0.00060 0.00058 2.12679 A3 2.03105 -0.00009 0.00001 -0.00048 -0.00047 2.03058 A4 2.17876 -0.00020 0.00000 -0.00122 -0.00122 2.17754 A5 2.08858 0.00008 -0.00001 0.00070 0.00069 2.08927 A6 2.01572 0.00012 0.00001 0.00051 0.00052 2.01624 A7 1.94429 -0.00010 0.00003 -0.00057 -0.00055 1.94375 A8 1.91169 0.00015 -0.00004 0.00191 0.00187 1.91357 A9 1.92583 0.00002 0.00000 -0.00035 -0.00035 1.92549 A10 1.89838 -0.00004 0.00000 -0.00026 -0.00025 1.89813 A11 1.90296 -0.00001 0.00001 -0.00088 -0.00087 1.90209 A12 1.87932 -0.00001 -0.00001 0.00016 0.00015 1.87947 A13 1.94429 -0.00010 0.00003 -0.00057 -0.00055 1.94375 A14 1.89838 -0.00004 0.00000 -0.00026 -0.00025 1.89813 A15 1.90296 -0.00001 0.00001 -0.00088 -0.00087 1.90209 A16 1.91169 0.00015 -0.00004 0.00191 0.00187 1.91357 A17 1.92583 0.00002 0.00000 -0.00035 -0.00035 1.92549 A18 1.87932 -0.00001 -0.00001 0.00016 0.00015 1.87947 A19 2.17876 -0.00020 0.00000 -0.00122 -0.00122 2.17754 A20 2.01572 0.00012 0.00001 0.00051 0.00052 2.01624 A21 2.08858 0.00008 -0.00001 0.00070 0.00069 2.08927 A22 2.12620 0.00009 -0.00002 0.00060 0.00058 2.12679 A23 2.12593 0.00001 0.00001 -0.00013 -0.00012 2.12581 A24 2.03105 -0.00009 0.00001 -0.00048 -0.00047 2.03058 D1 -0.01738 -0.00001 0.00007 -0.00055 -0.00048 -0.01786 D2 -3.14102 -0.00001 -0.00001 0.00038 0.00037 -3.14064 D3 3.12617 0.00004 0.00007 0.00111 0.00118 3.12735 D4 0.00253 0.00005 -0.00001 0.00205 0.00204 0.00457 D5 -2.00861 0.00001 -0.00067 -0.00067 -0.00135 -2.00995 D6 2.17358 0.00003 -0.00067 -0.00125 -0.00192 2.17166 D7 0.10766 -0.00006 -0.00064 -0.00241 -0.00305 0.10461 D8 1.11570 0.00001 -0.00060 -0.00157 -0.00217 1.11354 D9 -0.98529 0.00003 -0.00059 -0.00215 -0.00274 -0.98803 D10 -3.05122 -0.00006 -0.00056 -0.00331 -0.00387 -3.05509 D11 -3.08497 -0.00010 -0.00004 -0.00275 -0.00279 -3.08776 D12 -0.97616 0.00000 -0.00006 -0.00091 -0.00097 -0.97713 D13 1.06867 -0.00005 -0.00007 -0.00135 -0.00142 1.06725 D14 -0.97616 0.00000 -0.00006 -0.00091 -0.00097 -0.97713 D15 1.13266 0.00009 -0.00009 0.00094 0.00085 1.13351 D16 -3.10571 0.00004 -0.00009 0.00050 0.00040 -3.10530 D17 1.06867 -0.00005 -0.00007 -0.00135 -0.00142 1.06725 D18 -3.10571 0.00004 -0.00009 0.00050 0.00040 -3.10530 D19 -1.06088 0.00000 -0.00009 0.00005 -0.00004 -1.06092 D20 -2.00861 0.00001 -0.00067 -0.00067 -0.00135 -2.00995 D21 1.11570 0.00001 -0.00060 -0.00157 -0.00217 1.11354 D22 2.17358 0.00003 -0.00067 -0.00125 -0.00192 2.17166 D23 -0.98529 0.00003 -0.00059 -0.00215 -0.00274 -0.98803 D24 0.10766 -0.00006 -0.00064 -0.00241 -0.00305 0.10461 D25 -3.05122 -0.00006 -0.00056 -0.00331 -0.00387 -3.05509 D26 3.12617 0.00004 0.00007 0.00111 0.00118 3.12735 D27 -0.01738 -0.00001 0.00007 -0.00055 -0.00048 -0.01786 D28 0.00253 0.00005 -0.00001 0.00205 0.00204 0.00457 D29 -3.14102 -0.00001 -0.00001 0.00038 0.00037 -3.14064 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.009242 0.001800 NO RMS Displacement 0.002801 0.001200 NO Predicted change in Energy=-2.237583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517528 -4.221393 0.587164 2 6 0 -1.587498 -3.327004 -0.375778 3 6 0 -0.931617 -1.968620 -0.337664 4 6 0 -1.987325 -0.830714 -0.334865 5 6 0 -1.331565 0.527744 -0.372387 6 6 0 -1.398471 1.420234 0.592534 7 1 0 -0.957141 -4.042563 1.486500 8 1 0 -2.014058 -5.170325 0.516112 9 1 0 -2.159779 -3.541296 -1.262735 10 1 0 -0.290215 -1.848123 -1.206875 11 1 0 -0.310427 -1.875276 0.545336 12 1 0 -2.631488 -0.949500 -1.202269 13 1 0 -2.605706 -0.925800 0.549920 14 1 0 -0.762105 0.743786 -1.260734 15 1 0 -0.902167 2.369305 0.521774 16 1 0 -1.955998 1.239630 1.493293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316087 0.000000 3 C 2.504713 1.508919 0.000000 4 C 3.545075 2.528438 1.552211 0.000000 5 C 4.848673 3.863237 2.528438 1.508919 0.000000 6 C 5.642886 4.848673 3.545075 2.504713 1.316087 7 H 1.074626 2.092237 2.762149 3.833357 4.948067 8 H 1.073341 2.091711 3.485904 4.422341 5.807170 9 H 2.072956 1.077089 2.199420 2.870181 4.246852 10 H 3.218274 2.135592 1.086943 2.162339 2.724982 11 H 2.638771 2.141699 1.083642 2.162834 2.767570 12 H 3.892077 2.724982 2.162339 1.086943 2.135592 13 H 3.470800 2.767570 2.162834 1.083642 2.141699 14 H 5.351486 4.246852 2.870181 2.199420 1.077089 15 H 6.619687 5.807170 4.422341 3.485904 2.091711 16 H 5.553027 4.948067 3.833357 2.762149 2.092237 6 7 8 9 10 6 C 0.000000 7 H 5.553027 0.000000 8 H 6.619687 1.824986 0.000000 9 H 5.351486 3.042352 2.416457 0.000000 10 H 3.892077 3.537602 4.120357 2.522940 0.000000 11 H 3.470800 2.449727 3.709523 3.076500 1.752539 12 H 3.218274 4.427184 4.598850 2.635066 2.507809 13 H 2.638771 3.648173 4.285695 3.213314 3.049346 14 H 2.072956 5.522180 6.300895 4.507264 2.635066 15 H 1.073341 6.484272 7.621179 6.300895 4.598850 16 H 1.074626 5.375810 6.484272 5.522180 4.427184 11 12 13 14 15 11 H 0.000000 12 H 3.049346 0.000000 13 H 2.483914 1.752539 0.000000 14 H 3.213314 2.522940 3.076500 0.000000 15 H 4.285695 4.120357 3.709523 2.416457 0.000000 16 H 3.648173 3.537602 2.449727 3.042352 1.824986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051818 2.820967 0.617364 2 6 0 0.051818 1.930923 -0.346569 3 6 0 -0.549893 0.547684 -0.308751 4 6 0 0.549893 -0.547684 -0.308751 5 6 0 -0.051818 -1.930923 -0.346569 6 6 0 0.051818 -2.820967 0.617364 7 1 0 -0.603250 2.619336 1.517413 8 1 0 0.406767 3.788817 0.546458 9 1 0 0.613756 2.168447 -1.234223 10 1 0 -1.187455 0.402774 -1.177060 11 1 0 -1.165479 0.429088 0.575143 12 1 0 1.187455 -0.402774 -1.177060 13 1 0 1.165479 -0.429088 0.575143 14 1 0 -0.613756 -2.168447 -1.234223 15 1 0 -0.406767 -3.788817 0.546458 16 1 0 0.603250 -2.619336 1.517413 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175842 1.4219874 1.3775011 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2981878918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692602134 A.U. after 9 cycles Convg = 0.2832D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076774 0.000015655 -0.000002325 2 6 0.000011275 0.000086640 -0.000085390 3 6 0.000073749 -0.000025087 0.000027294 4 6 -0.000073662 0.000025033 0.000027577 5 6 -0.000011547 -0.000086472 -0.000085525 6 6 -0.000076781 -0.000015650 -0.000002111 7 1 -0.000018427 -0.000026979 -0.000018480 8 1 -0.000041978 -0.000013239 0.000037961 9 1 0.000036886 -0.000023668 0.000027200 10 1 -0.000016153 -0.000073285 0.000032514 11 1 0.000013882 -0.000044503 -0.000019093 12 1 0.000016256 0.000073221 0.000032607 13 1 -0.000013943 0.000044540 -0.000018961 14 1 -0.000036799 0.000023614 0.000027364 15 1 0.000042099 0.000013164 0.000037853 16 1 0.000018368 0.000027016 -0.000018485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086640 RMS 0.000043088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000169089 RMS 0.000035133 Search for a local minimum. Step number 20 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 18 19 20 DE= -1.75D-06 DEPred=-2.24D-06 R= 7.81D-01 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4270D+00 3.4387D-02 Trust test= 7.81D-01 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00210 0.00221 0.00237 0.01260 0.02272 Eigenvalues --- 0.02681 0.02681 0.02973 0.03755 0.04088 Eigenvalues --- 0.04289 0.04540 0.05369 0.08964 0.09944 Eigenvalues --- 0.12624 0.12708 0.12860 0.14319 0.15544 Eigenvalues --- 0.15998 0.16000 0.16000 0.19037 0.21955 Eigenvalues --- 0.22000 0.23485 0.28519 0.30375 0.31674 Eigenvalues --- 0.36385 0.37023 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37328 0.37685 Eigenvalues --- 0.53930 0.628631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.93212073D-07. DIIS coeffs: 0.82083 0.18055 -0.00138 Iteration 1 RMS(Cart)= 0.00064237 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.17D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48704 0.00003 -0.00002 0.00011 0.00009 2.48713 R2 2.03075 -0.00003 -0.00007 0.00001 -0.00006 2.03069 R3 2.02832 0.00003 0.00002 0.00006 0.00007 2.02840 R4 2.85144 -0.00006 -0.00029 0.00023 -0.00006 2.85138 R5 2.03540 -0.00004 0.00001 -0.00011 -0.00011 2.03530 R6 2.93325 0.00017 0.00007 0.00047 0.00054 2.93379 R7 2.05402 -0.00004 0.00002 -0.00014 -0.00012 2.05390 R8 2.04779 -0.00001 -0.00003 0.00000 -0.00003 2.04775 R9 2.85144 -0.00006 -0.00029 0.00023 -0.00006 2.85138 R10 2.05402 -0.00004 0.00002 -0.00014 -0.00012 2.05390 R11 2.04779 -0.00001 -0.00003 0.00000 -0.00003 2.04775 R12 2.48704 0.00003 -0.00002 0.00011 0.00009 2.48713 R13 2.03540 -0.00004 0.00001 -0.00011 -0.00011 2.03530 R14 2.02832 0.00003 0.00002 0.00006 0.00007 2.02840 R15 2.03075 -0.00003 -0.00007 0.00001 -0.00006 2.03069 A1 2.12581 0.00002 0.00002 0.00007 0.00008 2.12590 A2 2.12679 0.00002 -0.00010 0.00021 0.00011 2.12690 A3 2.03058 -0.00003 0.00008 -0.00028 -0.00020 2.03039 A4 2.17754 -0.00002 0.00022 -0.00032 -0.00011 2.17743 A5 2.08927 -0.00001 -0.00012 -0.00001 -0.00013 2.08914 A6 2.01624 0.00003 -0.00010 0.00033 0.00024 2.01648 A7 1.94375 0.00002 0.00009 -0.00006 0.00003 1.94378 A8 1.91357 -0.00005 -0.00033 -0.00004 -0.00037 1.91319 A9 1.92549 -0.00003 0.00006 -0.00026 -0.00020 1.92529 A10 1.89813 0.00004 0.00004 0.00029 0.00034 1.89846 A11 1.90209 0.00003 0.00015 0.00017 0.00032 1.90241 A12 1.87947 -0.00001 -0.00003 -0.00009 -0.00012 1.87936 A13 1.94375 0.00002 0.00009 -0.00006 0.00003 1.94378 A14 1.89813 0.00004 0.00004 0.00029 0.00034 1.89846 A15 1.90209 0.00003 0.00015 0.00017 0.00032 1.90241 A16 1.91357 -0.00005 -0.00033 -0.00004 -0.00037 1.91319 A17 1.92549 -0.00003 0.00006 -0.00026 -0.00020 1.92529 A18 1.87947 -0.00001 -0.00003 -0.00009 -0.00012 1.87936 A19 2.17754 -0.00002 0.00022 -0.00032 -0.00011 2.17743 A20 2.01624 0.00003 -0.00010 0.00033 0.00024 2.01648 A21 2.08927 -0.00001 -0.00012 -0.00001 -0.00013 2.08914 A22 2.12679 0.00002 -0.00010 0.00021 0.00011 2.12690 A23 2.12581 0.00002 0.00002 0.00007 0.00008 2.12590 A24 2.03058 -0.00003 0.00008 -0.00028 -0.00020 2.03039 D1 -0.01786 0.00000 0.00007 -0.00018 -0.00011 -0.01797 D2 -3.14064 0.00000 -0.00006 -0.00024 -0.00030 -3.14094 D3 3.12735 -0.00004 -0.00023 -0.00069 -0.00092 3.12643 D4 0.00457 -0.00004 -0.00036 -0.00075 -0.00111 0.00346 D5 -2.00995 0.00000 0.00040 0.00020 0.00061 -2.00934 D6 2.17166 -0.00003 0.00051 -0.00010 0.00041 2.17208 D7 0.10461 0.00003 0.00070 0.00020 0.00090 0.10551 D8 1.11354 0.00000 0.00053 0.00025 0.00078 1.11432 D9 -0.98803 -0.00003 0.00063 -0.00005 0.00059 -0.98745 D10 -3.05509 0.00003 0.00083 0.00025 0.00108 -3.05401 D11 -3.08776 0.00002 0.00051 -0.00055 -0.00004 -3.08780 D12 -0.97713 -0.00001 0.00019 -0.00044 -0.00025 -0.97738 D13 1.06725 0.00002 0.00027 -0.00030 -0.00003 1.06722 D14 -0.97713 -0.00001 0.00019 -0.00044 -0.00025 -0.97738 D15 1.13351 -0.00004 -0.00013 -0.00034 -0.00047 1.13303 D16 -3.10530 -0.00001 -0.00005 -0.00020 -0.00025 -3.10555 D17 1.06725 0.00002 0.00027 -0.00030 -0.00003 1.06722 D18 -3.10530 -0.00001 -0.00005 -0.00020 -0.00025 -3.10555 D19 -1.06092 0.00002 0.00003 -0.00005 -0.00002 -1.06094 D20 -2.00995 0.00000 0.00040 0.00020 0.00061 -2.00934 D21 1.11354 0.00000 0.00053 0.00025 0.00078 1.11432 D22 2.17166 -0.00003 0.00051 -0.00010 0.00041 2.17208 D23 -0.98803 -0.00003 0.00063 -0.00005 0.00059 -0.98745 D24 0.10461 0.00003 0.00070 0.00020 0.00090 0.10551 D25 -3.05509 0.00003 0.00083 0.00025 0.00108 -3.05401 D26 3.12735 -0.00004 -0.00023 -0.00069 -0.00092 3.12643 D27 -0.01786 0.00000 0.00007 -0.00018 -0.00011 -0.01797 D28 0.00457 -0.00004 -0.00036 -0.00075 -0.00111 0.00346 D29 -3.14064 0.00000 -0.00006 -0.00024 -0.00030 -3.14094 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.633886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517509 -4.221175 0.587362 2 6 0 -1.587150 -3.327115 -0.375973 3 6 0 -0.931464 -1.968672 -0.337885 4 6 0 -1.987479 -0.830662 -0.335086 5 6 0 -1.331914 0.527856 -0.372581 6 6 0 -1.398490 1.420015 0.592732 7 1 0 -0.957552 -4.042055 1.486870 8 1 0 -2.014508 -5.169947 0.516875 9 1 0 -2.158820 -3.542007 -1.263112 10 1 0 -0.290072 -1.848555 -1.207077 11 1 0 -0.310106 -1.875540 0.544998 12 1 0 -2.631631 -0.949068 -1.202470 13 1 0 -2.606028 -0.925536 0.549582 14 1 0 -0.763065 0.744497 -1.261106 15 1 0 -0.901714 2.368926 0.522535 16 1 0 -1.955585 1.239121 1.493660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316134 0.000000 3 C 2.504655 1.508887 0.000000 4 C 3.545047 2.528679 1.552496 0.000000 5 C 4.848631 3.863412 2.528679 1.508887 0.000000 6 C 5.642447 4.848631 3.545047 2.504655 1.316134 7 H 1.074593 2.092300 2.762124 3.833187 4.947907 8 H 1.073380 2.091852 3.485937 4.422213 5.807066 9 H 2.072873 1.077033 2.199506 2.870885 4.247423 10 H 3.218064 2.135248 1.086879 2.162792 2.725646 11 H 2.638488 2.141518 1.083624 2.163307 2.768095 12 H 3.892486 2.725646 2.162792 1.086879 2.135248 13 H 3.470956 2.768095 2.163307 1.083624 2.141518 14 H 5.352001 4.247423 2.870885 2.199506 1.077033 15 H 6.619126 5.807066 4.422213 3.485937 2.091852 16 H 5.552307 4.947907 3.833187 2.762124 2.092300 6 7 8 9 10 6 C 0.000000 7 H 5.552307 0.000000 8 H 6.619126 1.824880 0.000000 9 H 5.352001 3.042284 2.416479 0.000000 10 H 3.892486 3.537559 4.120356 2.522526 0.000000 11 H 3.470956 2.449510 3.709299 3.076381 1.752397 12 H 3.218064 4.427376 4.599218 2.636391 2.508386 13 H 2.638488 3.648106 4.285556 3.214308 3.049832 14 H 2.072873 5.522706 6.301426 4.508021 2.636391 15 H 1.073380 6.483343 7.620560 6.301426 4.599218 16 H 1.074593 5.374657 6.483343 5.522706 4.427376 11 12 13 14 15 11 H 0.000000 12 H 3.049832 0.000000 13 H 2.484711 1.752397 0.000000 14 H 3.214308 2.522526 3.076381 0.000000 15 H 4.285556 4.120356 3.709299 2.416479 0.000000 16 H 3.648106 3.537559 2.449510 3.042284 1.824880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051613 2.820751 0.617610 2 6 0 0.051613 1.931017 -0.346716 3 6 0 -0.550007 0.547772 -0.308925 4 6 0 0.550007 -0.547772 -0.308925 5 6 0 -0.051613 -1.931017 -0.346716 6 6 0 0.051613 -2.820751 0.617610 7 1 0 -0.602619 2.618890 1.517829 8 1 0 0.407524 3.788424 0.547268 9 1 0 0.612935 2.169072 -1.234550 10 1 0 -1.187584 0.403291 -1.177214 11 1 0 -1.165778 0.429428 0.574853 12 1 0 1.187584 -0.403291 -1.177214 13 1 0 1.165778 -0.429428 0.574853 14 1 0 -0.612935 -2.169072 -1.234550 15 1 0 -0.407524 -3.788424 0.547268 16 1 0 0.602619 -2.618890 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4114029 1.4220688 1.3775162 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2928598522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692602362 A.U. after 8 cycles Convg = 0.2257D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004416 0.000034155 -0.000015113 2 6 0.000011187 0.000000380 0.000011971 3 6 -0.000013700 -0.000015766 0.000007891 4 6 0.000013725 0.000015751 0.000007878 5 6 -0.000011149 -0.000000404 0.000012006 6 6 0.000004368 -0.000034125 -0.000015194 7 1 -0.000003392 -0.000005021 -0.000000168 8 1 0.000006599 -0.000004533 -0.000002407 9 1 -0.000004179 0.000000829 0.000002174 10 1 -0.000010516 0.000005164 -0.000007162 11 1 -0.000011221 0.000005829 0.000002881 12 1 0.000010493 -0.000005150 -0.000007205 13 1 0.000011230 -0.000005834 0.000002834 14 1 0.000004186 -0.000000834 0.000002159 15 1 -0.000006606 0.000004538 -0.000002377 16 1 0.000003391 0.000005022 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034155 RMS 0.000010543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035584 RMS 0.000008993 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -2.28D-07 DEPred=-2.63D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.64D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00223 0.00237 0.01260 0.02292 Eigenvalues --- 0.02681 0.02681 0.03062 0.03765 0.04087 Eigenvalues --- 0.04408 0.04532 0.05367 0.08966 0.10662 Eigenvalues --- 0.12539 0.12624 0.12865 0.14088 0.15668 Eigenvalues --- 0.15998 0.16000 0.16000 0.18794 0.21955 Eigenvalues --- 0.22000 0.24228 0.28519 0.30562 0.32482 Eigenvalues --- 0.35914 0.37034 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.37691 Eigenvalues --- 0.53930 0.641251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.03938045D-08. DIIS coeffs: 0.82841 0.13889 0.03243 0.00027 Iteration 1 RMS(Cart)= 0.00017276 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.44D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 -0.00003 -0.00002 -0.00002 -0.00004 2.48709 R2 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R3 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R4 2.85138 -0.00003 -0.00004 -0.00004 -0.00009 2.85130 R5 2.03530 0.00000 0.00002 -0.00002 0.00000 2.03530 R6 2.93379 -0.00004 -0.00008 -0.00001 -0.00009 2.93370 R7 2.05390 0.00000 0.00002 -0.00002 0.00000 2.05391 R8 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04775 R9 2.85138 -0.00003 -0.00004 -0.00004 -0.00009 2.85130 R10 2.05390 0.00000 0.00002 -0.00002 0.00000 2.05391 R11 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04775 R12 2.48713 -0.00003 -0.00002 -0.00002 -0.00004 2.48709 R13 2.03530 0.00000 0.00002 -0.00002 0.00000 2.03530 R14 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.12590 0.00001 -0.00001 0.00005 0.00004 2.12593 A2 2.12690 0.00000 -0.00004 0.00003 -0.00001 2.12689 A3 2.03039 0.00000 0.00005 -0.00008 -0.00003 2.03036 A4 2.17743 0.00000 0.00006 -0.00006 0.00000 2.17743 A5 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A6 2.01648 0.00000 -0.00006 0.00006 0.00000 2.01648 A7 1.94378 0.00000 0.00001 0.00000 0.00002 1.94380 A8 1.91319 0.00000 0.00000 -0.00002 -0.00002 1.91317 A9 1.92529 0.00000 0.00004 -0.00001 0.00003 1.92533 A10 1.89846 -0.00001 -0.00005 -0.00003 -0.00008 1.89839 A11 1.90241 -0.00001 -0.00003 -0.00002 -0.00005 1.90236 A12 1.87936 0.00001 0.00001 0.00008 0.00010 1.87945 A13 1.94378 0.00000 0.00001 0.00000 0.00002 1.94380 A14 1.89846 -0.00001 -0.00005 -0.00003 -0.00008 1.89839 A15 1.90241 -0.00001 -0.00003 -0.00002 -0.00005 1.90236 A16 1.91319 0.00000 0.00000 -0.00002 -0.00002 1.91317 A17 1.92529 0.00000 0.00004 -0.00001 0.00003 1.92533 A18 1.87936 0.00001 0.00001 0.00008 0.00010 1.87945 A19 2.17743 0.00000 0.00006 -0.00006 0.00000 2.17743 A20 2.01648 0.00000 -0.00006 0.00006 0.00000 2.01648 A21 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A22 2.12690 0.00000 -0.00004 0.00003 -0.00001 2.12689 A23 2.12590 0.00001 -0.00001 0.00005 0.00004 2.12593 A24 2.03039 0.00000 0.00005 -0.00008 -0.00003 2.03036 D1 -0.01797 0.00000 0.00004 -0.00002 0.00002 -0.01795 D2 -3.14094 0.00000 0.00004 0.00001 0.00005 -3.14089 D3 3.12643 0.00001 0.00012 0.00003 0.00015 3.12658 D4 0.00346 0.00001 0.00012 0.00006 0.00018 0.00364 D5 -2.00934 0.00000 -0.00009 0.00005 -0.00004 -2.00938 D6 2.17208 0.00001 -0.00004 0.00010 0.00006 2.17213 D7 0.10551 -0.00001 -0.00008 0.00002 -0.00007 0.10544 D8 1.11432 0.00000 -0.00009 0.00002 -0.00007 1.11425 D9 -0.98745 0.00001 -0.00004 0.00007 0.00003 -0.98741 D10 -3.05401 -0.00001 -0.00008 -0.00001 -0.00010 -3.05410 D11 -3.08780 0.00000 0.00010 0.00014 0.00023 -3.08756 D12 -0.97738 0.00000 0.00007 0.00009 0.00017 -0.97722 D13 1.06722 0.00000 0.00005 0.00016 0.00021 1.06743 D14 -0.97738 0.00000 0.00007 0.00009 0.00017 -0.97722 D15 1.13303 0.00000 0.00005 0.00005 0.00010 1.13313 D16 -3.10555 0.00000 0.00002 0.00012 0.00014 -3.10540 D17 1.06722 0.00000 0.00005 0.00016 0.00021 1.06743 D18 -3.10555 0.00000 0.00002 0.00012 0.00014 -3.10540 D19 -1.06094 0.00000 0.00000 0.00019 0.00019 -1.06075 D20 -2.00934 0.00000 -0.00009 0.00005 -0.00004 -2.00938 D21 1.11432 0.00000 -0.00009 0.00002 -0.00007 1.11425 D22 2.17208 0.00001 -0.00004 0.00010 0.00006 2.17213 D23 -0.98745 0.00001 -0.00004 0.00007 0.00003 -0.98741 D24 0.10551 -0.00001 -0.00008 0.00002 -0.00007 0.10544 D25 -3.05401 -0.00001 -0.00008 -0.00001 -0.00010 -3.05410 D26 3.12643 0.00001 0.00012 0.00003 0.00015 3.12658 D27 -0.01797 0.00000 0.00004 -0.00002 0.00002 -0.01795 D28 0.00346 0.00001 0.00012 0.00006 0.00018 0.00364 D29 -3.14094 0.00000 0.00004 0.00001 0.00005 -3.14089 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.206107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5525 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8049 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8624 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.7577 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6989 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3705 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.618 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.311 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.774 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9998 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.6792 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3705 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.774 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9998 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.618 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.311 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.6792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.7577 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5356 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6989 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8049 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3325 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -1.0297 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.9627 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1311 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1981 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -115.1269 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 124.4508 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 6.0454 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 63.8459 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -56.5765 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -174.9818 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.9177 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -55.9999 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 61.1473 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -55.9999 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 64.918 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.9348 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 61.1473 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -177.9348 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -60.7876 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -115.1269 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 63.8459 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 124.4508 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -56.5765 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.0454 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.9818 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.1311 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.0297 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1981 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517509 -4.221175 0.587362 2 6 0 -1.587150 -3.327115 -0.375973 3 6 0 -0.931464 -1.968672 -0.337885 4 6 0 -1.987479 -0.830662 -0.335086 5 6 0 -1.331914 0.527856 -0.372581 6 6 0 -1.398490 1.420015 0.592732 7 1 0 -0.957552 -4.042055 1.486870 8 1 0 -2.014508 -5.169947 0.516875 9 1 0 -2.158820 -3.542007 -1.263112 10 1 0 -0.290072 -1.848555 -1.207077 11 1 0 -0.310106 -1.875540 0.544998 12 1 0 -2.631631 -0.949068 -1.202470 13 1 0 -2.606028 -0.925536 0.549582 14 1 0 -0.763065 0.744497 -1.261106 15 1 0 -0.901714 2.368926 0.522535 16 1 0 -1.955585 1.239121 1.493660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316134 0.000000 3 C 2.504655 1.508887 0.000000 4 C 3.545047 2.528679 1.552496 0.000000 5 C 4.848631 3.863412 2.528679 1.508887 0.000000 6 C 5.642447 4.848631 3.545047 2.504655 1.316134 7 H 1.074593 2.092300 2.762124 3.833187 4.947907 8 H 1.073380 2.091852 3.485937 4.422213 5.807066 9 H 2.072873 1.077033 2.199506 2.870885 4.247423 10 H 3.218064 2.135248 1.086879 2.162792 2.725646 11 H 2.638488 2.141518 1.083624 2.163307 2.768095 12 H 3.892486 2.725646 2.162792 1.086879 2.135248 13 H 3.470956 2.768095 2.163307 1.083624 2.141518 14 H 5.352001 4.247423 2.870885 2.199506 1.077033 15 H 6.619126 5.807066 4.422213 3.485937 2.091852 16 H 5.552307 4.947907 3.833187 2.762124 2.092300 6 7 8 9 10 6 C 0.000000 7 H 5.552307 0.000000 8 H 6.619126 1.824880 0.000000 9 H 5.352001 3.042284 2.416479 0.000000 10 H 3.892486 3.537559 4.120356 2.522526 0.000000 11 H 3.470956 2.449510 3.709299 3.076381 1.752397 12 H 3.218064 4.427376 4.599218 2.636391 2.508386 13 H 2.638488 3.648106 4.285556 3.214308 3.049832 14 H 2.072873 5.522706 6.301426 4.508021 2.636391 15 H 1.073380 6.483343 7.620560 6.301426 4.599218 16 H 1.074593 5.374657 6.483343 5.522706 4.427376 11 12 13 14 15 11 H 0.000000 12 H 3.049832 0.000000 13 H 2.484711 1.752397 0.000000 14 H 3.214308 2.522526 3.076381 0.000000 15 H 4.285556 4.120356 3.709299 2.416479 0.000000 16 H 3.648106 3.537559 2.449510 3.042284 1.824880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051613 2.820751 0.617610 2 6 0 0.051613 1.931017 -0.346716 3 6 0 -0.550007 0.547772 -0.308925 4 6 0 0.550007 -0.547772 -0.308925 5 6 0 -0.051613 -1.931017 -0.346716 6 6 0 0.051613 -2.820751 0.617610 7 1 0 -0.602619 2.618890 1.517829 8 1 0 0.407524 3.788424 0.547268 9 1 0 0.612935 2.169072 -1.234550 10 1 0 -1.187584 0.403291 -1.177214 11 1 0 -1.165778 0.429428 0.574853 12 1 0 1.187584 -0.403291 -1.177214 13 1 0 1.165778 -0.429428 0.574853 14 1 0 -0.612935 -2.169072 -1.234550 15 1 0 -0.407524 -3.788424 0.547268 16 1 0 0.602619 -2.618890 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4114029 1.4220688 1.3775162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15763 -1.09899 -1.05384 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66085 -0.63385 -0.60299 Alpha occ. eigenvalues -- -0.59554 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36285 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43972 0.51374 0.52700 Alpha virt. eigenvalues -- 0.60495 0.60503 0.86227 0.89317 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97509 0.99922 1.01453 1.02000 Alpha virt. eigenvalues -- 1.08622 1.10569 1.12082 1.12150 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19380 1.28794 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39101 1.41122 1.41349 Alpha virt. eigenvalues -- 1.45482 1.47141 1.62023 1.64191 1.73400 Alpha virt. eigenvalues -- 1.73434 1.79833 1.99833 2.14839 2.23388 Alpha virt. eigenvalues -- 2.53127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194369 0.545286 -0.079754 0.000818 -0.000035 0.000000 2 C 0.545286 5.269465 0.272588 -0.081842 0.004568 -0.000035 3 C -0.079754 0.272588 5.464771 0.233726 -0.081842 0.000818 4 C 0.000818 -0.081842 0.233726 5.464771 0.272588 -0.079754 5 C -0.000035 0.004568 -0.081842 0.272588 5.269465 0.545286 6 C 0.000000 -0.000035 0.000818 -0.079754 0.545286 5.194369 7 H 0.399767 -0.054735 -0.001869 0.000055 -0.000002 0.000000 8 H 0.396080 -0.051323 0.002630 -0.000068 0.000001 0.000000 9 H -0.040751 0.397882 -0.040294 -0.000069 -0.000063 0.000000 10 H 0.000966 -0.048096 0.385489 -0.050074 0.000341 0.000192 11 H 0.001735 -0.047375 0.389209 -0.042655 0.000414 0.000843 12 H 0.000192 0.000341 -0.050074 0.385489 -0.048096 0.000966 13 H 0.000843 0.000414 -0.042655 0.389209 -0.047375 0.001735 14 H 0.000000 -0.000063 -0.000069 -0.040294 0.397882 -0.040751 15 H 0.000000 0.000001 -0.000068 0.002630 -0.051323 0.396080 16 H 0.000000 -0.000002 0.000055 -0.001869 -0.054735 0.399767 7 8 9 10 11 12 1 C 0.399767 0.396080 -0.040751 0.000966 0.001735 0.000192 2 C -0.054735 -0.051323 0.397882 -0.048096 -0.047375 0.000341 3 C -0.001869 0.002630 -0.040294 0.385489 0.389209 -0.050074 4 C 0.000055 -0.000068 -0.000069 -0.050074 -0.042655 0.385489 5 C -0.000002 0.000001 -0.000063 0.000341 0.000414 -0.048096 6 C 0.000000 0.000000 0.000000 0.000192 0.000843 0.000966 7 H 0.468202 -0.021611 0.002314 0.000058 0.002200 0.000004 8 H -0.021611 0.466453 -0.002132 -0.000062 0.000057 0.000000 9 H 0.002314 -0.002132 0.460079 -0.000488 0.002134 0.001575 10 H 0.000058 -0.000062 -0.000488 0.512168 -0.022524 -0.000966 11 H 0.002200 0.000057 0.002134 -0.022524 0.488041 0.003073 12 H 0.000004 0.000000 0.001575 -0.000966 0.003073 0.512168 13 H 0.000055 -0.000009 0.000191 0.003073 -0.001119 -0.022524 14 H 0.000000 0.000000 0.000002 0.001575 0.000191 -0.000488 15 H 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000062 16 H 0.000000 0.000000 0.000000 0.000004 0.000055 0.000058 13 14 15 16 1 C 0.000843 0.000000 0.000000 0.000000 2 C 0.000414 -0.000063 0.000001 -0.000002 3 C -0.042655 -0.000069 -0.000068 0.000055 4 C 0.389209 -0.040294 0.002630 -0.001869 5 C -0.047375 0.397882 -0.051323 -0.054735 6 C 0.001735 -0.040751 0.396080 0.399767 7 H 0.000055 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000191 0.000002 0.000000 0.000000 10 H 0.003073 0.001575 0.000000 0.000004 11 H -0.001119 0.000191 -0.000009 0.000055 12 H -0.022524 -0.000488 -0.000062 0.000058 13 H 0.488041 0.002134 0.000057 0.002200 14 H 0.002134 0.460079 -0.002132 0.002314 15 H 0.000057 -0.002132 0.466453 -0.021611 16 H 0.002200 0.002314 -0.021611 0.468202 Mulliken atomic charges: 1 1 C -0.419515 2 C -0.207072 3 C -0.452659 4 C -0.452659 5 C -0.207072 6 C -0.419515 7 H 0.205564 8 H 0.209985 9 H 0.219620 10 H 0.218344 11 H 0.225733 12 H 0.218344 13 H 0.225733 14 H 0.219620 15 H 0.209985 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003966 2 C 0.012548 3 C -0.008582 4 C -0.008582 5 C 0.012548 6 C -0.003966 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7749 YY= -39.1237 ZZ= -37.1307 XY= 1.8406 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7652 YY= -0.1139 ZZ= 1.8791 XY= 1.8406 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0820 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6151 XYZ= -5.1217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3813 YYYY= -982.8458 ZZZZ= -120.6718 XXXY= 10.8323 XXXZ= 0.0000 YYYX= 48.9633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1968 XXZZ= -33.6325 YYZZ= -185.2630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9524 N-N= 2.132928598522D+02 E-N=-9.647660161523D+02 KE= 2.312824251614D+02 Symmetry A KE= 1.169395124504D+02 Symmetry B KE= 1.143429127110D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|08-Dec-2009|0||# opt hf/3-21g geom=connectivity||hexadiene structure 1 optimization||0,1|C, -1.5175087805,-4.2211745959,0.5873622232|C,-1.5871495393,-3.3271150214 ,-0.3759734537|C,-0.9314638755,-1.9686722596,-0.3378854337|C,-1.987479 2797,-0.830661649,-0.3350858834|C,-1.3319137297,0.5278555895,-0.372580 5024|C,-1.3984895339,1.4200147358,0.592731729|H,-0.9575516808,-4.04205 52276,1.4868699752|H,-2.014508282,-5.1699468044,0.5168752011|H,-2.1588 203828,-3.5420065569,-1.2631117777|H,-0.2900717067,-1.8485549719,-1.20 70772755|H,-0.3101058822,-1.8755396298,0.544997639|H,-2.6316311674,-0. 9490677704,-1.202469807|H,-2.6060283287,-0.9255359675,0.5495823597|H,- 0.763064723,0.7444968075,-1.2611060908|H,-0.9017136027,2.3689255693,0. 5225353425|H,-1.9555854298,1.2391212754,1.4936599261||Version=IA32W-G0 9RevA.02|State=1-A|HF=-231.6926024|RMSD=2.257e-009|RMSF=1.054e-005|Dip ole=-0.0001264,0.0000784,-0.0795171|Quadrupole=-1.2027439,-0.1942893,1 .3970332,1.4125342,0.0055234,-0.0038128|PG=C02 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:00:27 2009.