Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Gau-6047.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 6072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=CR_opt_3-21g.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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08749 0.75367 -0.23182 C 2.51482 -0.72564 -0.25674 H 2.48673 1.25474 -1.08882 H 2.45936 1.21741 0.65787 H 2.11558 -1.22671 0.60025 H 2.14295 -1.18938 -1.14644 C 0.55032 0.84439 -0.25397 C -0.05946 2.05309 -0.19255 H -0.03985 -0.04811 -0.24665 H -1.12759 2.11305 -0.17254 H 0.52722 2.94746 -0.16407 C 4.05199 -0.81636 -0.2346 C 4.66036 -2.02699 -0.2058 H 4.64104 0.07462 -0.1707 H 5.72738 -2.08846 -0.15494 H 4.07368 -2.92136 -0.23393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 177.7951 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 2.2049 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -62.2049 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 122.2049 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 57.7951 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -117.7951 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 177.7951 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 2.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 57.7951 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -117.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -62.2049 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 122.2049 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -177.8036 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 177.8036 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 2.087487 0.753671 -0.231823 2 6 0 2.514824 -0.725640 -0.256743 3 1 0 2.486727 1.254738 -1.088817 4 1 0 2.459362 1.217408 0.657873 5 1 0 2.115584 -1.226707 0.600251 6 1 0 2.142949 -1.189377 -1.146438 7 6 0 0.550321 0.844387 -0.253966 8 6 0 -0.059461 2.053089 -0.192548 9 1 0 -0.039848 -0.048109 -0.246654 10 1 0 -1.127592 2.113051 -0.172537 11 1 0 0.527216 2.947459 -0.164067 12 6 0 4.051991 -0.816356 -0.234599 13 6 0 4.660359 -2.026986 -0.205802 14 1 0 4.641043 0.074617 -0.170696 15 1 0 5.727380 -2.088463 -0.154935 16 1 0 4.073676 -2.921365 -0.233932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509864 3.788456 2.814913 2.786763 4.014525 9 H 2.273461 2.643010 2.964832 2.943764 2.598505 10 H 3.491155 4.618707 3.826170 3.789195 4.719044 11 H 2.692906 4.177420 2.749574 2.720634 4.531088 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.788456 2.509864 4.034117 4.014525 2.786763 14 H 2.643010 2.273461 2.622348 2.598505 2.943764 15 H 4.618707 3.491155 4.748785 4.719044 3.789195 16 H 4.177420 2.692906 4.548523 4.531088 2.720634 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 4.034117 1.355200 0.000000 9 H 2.622348 1.070000 2.101985 0.000000 10 H 4.748785 2.105120 1.070000 2.420597 0.000000 11 H 4.548523 2.105120 1.070000 3.049887 1.853294 12 C 2.148263 3.875582 5.013932 4.163351 5.950912 13 C 2.814913 5.013932 6.238901 5.099958 7.116277 14 H 2.964832 4.163351 5.099958 4.683116 6.118200 15 H 3.826170 5.950912 7.116277 6.118200 8.040129 16 H 2.749574 5.157065 6.467590 5.017653 7.238943 11 12 13 14 15 11 H 0.000000 12 C 5.157065 0.000000 13 C 6.467590 1.355200 0.000000 14 H 5.017653 1.070000 2.101985 0.000000 15 H 7.238943 2.105120 1.070000 2.420597 0.000000 16 H 6.857504 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725963 0.256667 0.018793 2 6 0 0.725963 -0.256667 0.018793 3 1 0 -1.230366 -0.100000 0.892444 4 1 0 -1.230366 -0.100000 -0.854858 5 1 0 1.230366 0.100000 -0.854858 6 1 0 1.230366 0.100000 0.892444 7 6 0 -0.725963 1.796667 0.018793 8 6 0 -1.897936 2.475644 -0.026331 9 1 0 0.199187 2.333071 -0.016827 10 1 0 -1.895656 3.545054 -0.061782 11 1 0 -2.825550 1.942321 -0.026506 12 6 0 0.725963 -1.796667 0.018793 13 6 0 1.897936 -2.475644 -0.026331 14 1 0 -0.199187 -2.333071 -0.016827 15 1 0 1.895656 -3.545054 -0.061782 16 1 0 2.825550 -1.942321 -0.026506 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8962971 1.2885686 1.2285575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5774392086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.677020549 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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 5.444470 0.243306 0.387212 0.388644 -0.044641 -0.043945 2 C 0.243306 5.444470 -0.043945 -0.044641 0.388644 0.387212 3 H 0.387212 -0.043945 0.489159 -0.023788 0.003147 -0.001927 4 H 0.388644 -0.044641 -0.023788 0.489192 -0.001911 0.003147 5 H -0.044641 0.388644 0.003147 -0.001911 0.489192 -0.023788 6 H -0.043945 0.387212 -0.001927 0.003147 -0.023788 0.489159 7 C 0.272649 -0.076036 -0.044563 -0.044658 -0.000668 -0.000665 8 C -0.087685 0.003464 -0.001506 -0.002131 0.000055 0.000054 9 H -0.032931 -0.003176 0.001562 0.001600 0.001154 0.001032 10 H 0.002548 -0.000069 -0.000018 -0.000012 0.000000 0.000000 11 H -0.001149 0.000008 0.000742 0.000769 0.000002 0.000002 12 C -0.076036 0.272649 -0.000665 -0.000668 -0.044658 -0.044563 13 C 0.003464 -0.087685 0.000054 0.000055 -0.002131 -0.001506 14 H -0.003176 -0.032931 0.001032 0.001154 0.001600 0.001562 15 H -0.000069 0.002548 0.000000 0.000000 -0.000012 -0.000018 16 H 0.000008 -0.001149 0.000002 0.000002 0.000769 0.000742 7 8 9 10 11 12 1 C 0.272649 -0.087685 -0.032931 0.002548 -0.001149 -0.076036 2 C -0.076036 0.003464 -0.003176 -0.000069 0.000008 0.272649 3 H -0.044563 -0.001506 0.001562 -0.000018 0.000742 -0.000665 4 H -0.044658 -0.002131 0.001600 -0.000012 0.000769 -0.000668 5 H -0.000668 0.000055 0.001154 0.000000 0.000002 -0.044658 6 H -0.000665 0.000054 0.001032 0.000000 0.000002 -0.044563 7 C 5.283459 0.540238 0.400143 -0.050351 -0.054654 0.004550 8 C 0.540238 5.218119 -0.040011 0.394101 0.400472 -0.000074 9 H 0.400143 -0.040011 0.446776 -0.001378 0.002006 0.000063 10 H -0.050351 0.394101 -0.001378 0.463847 -0.019006 0.000000 11 H -0.054654 0.400472 0.002006 -0.019006 0.463861 0.000001 12 C 0.004550 -0.000074 0.000063 0.000000 0.000001 5.283459 13 C -0.000074 0.000000 -0.000001 0.000000 0.000000 0.540238 14 H 0.000063 -0.000001 0.000002 0.000000 0.000000 0.400143 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050351 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.054654 13 14 15 16 1 C 0.003464 -0.003176 -0.000069 0.000008 2 C -0.087685 -0.032931 0.002548 -0.001149 3 H 0.000054 0.001032 0.000000 0.000002 4 H 0.000055 0.001154 0.000000 0.000002 5 H -0.002131 0.001600 -0.000012 0.000769 6 H -0.001506 0.001562 -0.000018 0.000742 7 C -0.000074 0.000063 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540238 0.400143 -0.050351 -0.054654 13 C 5.218119 -0.040011 0.394101 0.400472 14 H -0.040011 0.446776 -0.001378 0.002006 15 H 0.394101 -0.001378 0.463847 -0.019006 16 H 0.400472 0.002006 -0.019006 0.463861 Mulliken charges: 1 1 C -0.452668 2 C -0.452668 3 H 0.233503 4 H 0.233247 5 H 0.233247 6 H 0.233503 7 C -0.229434 8 C -0.425095 9 H 0.223160 10 H 0.210340 11 H 0.206946 12 C -0.229434 13 C -0.425095 14 H 0.223160 15 H 0.210340 16 H 0.206946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014083 2 C 0.014083 7 C -0.006274 8 C -0.007809 12 C -0.006274 13 C -0.007809 Electronic spatial extent (au): = 962.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1019 Tot= 0.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0138 YY= -38.1938 ZZ= -42.4248 XY= 1.5349 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1970 YY= 1.0170 ZZ= -3.2140 XY= 1.5349 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0204 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4126 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3564 XYZ= 0.5209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.3880 YYYY= -760.4909 ZZZZ= -56.5194 XXXY= 236.3751 XXXZ= 0.0000 YYYX= 234.5565 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.9918 XXZZ= -93.9037 YYZZ= -169.6666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 96.6545 N-N= 2.105774392086D+02 E-N=-9.592307707842D+02 KE= 2.311355975413D+02 Symmetry A KE= 1.168929491971D+02 Symmetry B KE= 1.142426483442D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029491862 -0.023697200 -0.003327998 2 6 0.029565742 0.023797983 -0.001387689 3 1 0.004524627 0.005577325 -0.007215740 4 1 0.003765638 0.005265644 0.007499571 5 1 -0.003995092 -0.005578652 0.007146222 6 1 -0.004292738 -0.005260995 -0.007585515 7 6 -0.006986806 0.061292866 0.009662718 8 6 0.016745961 -0.051922566 -0.004139791 9 1 0.001667416 -0.004450880 -0.002555683 10 1 -0.001765863 0.005544619 -0.000117339 11 1 -0.002614983 0.004735636 0.000022610 12 6 0.006721838 -0.061654320 0.007249878 13 6 -0.016642868 0.052063199 -0.002440519 14 1 -0.001589554 0.004557095 -0.002414193 15 1 0.001772382 -0.005535727 -0.000298713 16 1 0.002616162 -0.004734029 -0.000097819 ------------------------------------------------------------------- Cartesian Forces: Max 0.061654320 RMS 0.018961560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042896436 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. ITU= 0 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 0.53930 RFO step: Lambda=-1.54003571D-02 EMin= 2.36824106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04344017 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 ClnCor: largest displacement from symmetrization is 5.61D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00618 0.00000 0.02055 0.02055 2.93073 R2 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R3 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R4 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R5 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R6 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R7 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R8 2.56096 -0.04290 0.00000 -0.07733 -0.07733 2.48362 R9 2.02201 0.00278 0.00000 0.00716 0.00716 2.02917 R10 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R11 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 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 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A2 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A3 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A4 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A5 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A6 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A7 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A8 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A9 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A10 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A11 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A12 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A13 2.09557 0.01509 0.00000 0.06508 0.06429 2.15986 A14 2.09591 -0.01137 0.00000 -0.05265 -0.05344 2.04247 A15 2.08915 -0.00356 0.00000 -0.00752 -0.00831 2.08085 A16 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A17 2.09440 0.00279 0.00000 0.01588 0.01586 2.11025 A18 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 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 3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D2 -1.04720 -0.00289 0.00000 -0.03505 -0.03505 -1.08225 D3 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D4 1.04720 0.00263 0.00000 0.03302 0.03304 1.08024 D5 -3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D6 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D7 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D8 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D9 3.14159 0.00029 0.00000 0.00432 0.00430 -3.13729 D10 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D11 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D12 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D13 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D14 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D15 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D16 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D17 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D18 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D19 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D20 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D21 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D22 -3.10326 -0.00125 0.00000 -0.04345 -0.04402 3.13591 D23 0.03833 -0.00072 0.00000 -0.03094 -0.03151 0.00683 D24 -0.03833 0.00058 0.00000 0.02761 0.02818 -0.01015 D25 3.10326 0.00111 0.00000 0.04012 0.04069 -3.13923 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 0.107890 0.001800 NO RMS Displacement 0.041895 0.001200 NO Predicted change in Energy=-8.301130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067344 0.752875 -0.208409 2 6 0 2.534224 -0.725859 -0.232698 3 1 0 2.479242 1.264729 -1.070312 4 1 0 2.450200 1.227794 0.686943 5 1 0 2.123838 -1.238332 0.629124 6 1 0 2.149858 -1.200155 -1.128151 7 6 0 0.545451 0.900336 -0.226072 8 6 0 -0.076226 2.058155 -0.208790 9 1 0 -0.032170 -0.004540 -0.250034 10 1 0 -1.147294 2.116655 -0.227444 11 1 0 0.474375 2.979376 -0.186938 12 6 0 4.056022 -0.873449 -0.208982 13 6 0 4.677627 -2.031365 -0.221713 14 1 0 4.633504 0.031238 -0.176173 15 1 0 5.748794 -2.089732 -0.209302 16 1 0 4.127228 -2.952310 -0.256481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550877 0.000000 3 H 1.083757 2.160338 0.000000 4 H 1.083413 2.160916 1.757882 0.000000 5 H 2.160916 1.083413 3.046262 2.488300 0.000000 6 H 2.160338 1.083757 2.487467 3.046262 1.757882 7 C 1.529123 2.569002 2.141277 2.137498 2.792234 8 C 2.509711 3.816510 2.811078 2.806183 4.050828 9 H 2.232346 2.665891 2.931056 2.925532 2.635058 10 H 3.492014 4.651181 3.819420 3.816824 4.763397 11 H 2.737758 4.239555 2.782058 2.781293 4.601711 12 C 2.569002 1.529123 2.792836 2.792234 2.137498 13 C 3.816510 2.509711 4.051821 4.050828 2.806183 14 H 2.665891 2.232346 2.638528 2.635058 2.925532 15 H 4.651181 3.492014 4.762743 4.763397 3.816824 16 H 4.239555 2.737758 4.600174 4.601711 2.781293 6 7 8 9 10 6 H 0.000000 7 C 2.792836 0.000000 8 C 4.051821 1.314277 0.000000 9 H 2.638528 1.073788 2.063577 0.000000 10 H 4.762743 2.084423 1.072827 2.396556 0.000000 11 H 4.600174 2.080622 1.073447 3.027263 1.837319 12 C 2.141277 3.933283 5.066535 4.179713 6.001297 13 C 2.811078 5.066535 6.270842 5.127476 7.150931 14 H 2.931056 4.179713 5.127476 4.666396 6.145667 15 H 3.819420 6.001297 7.150931 6.145667 8.077750 16 H 2.782058 5.260507 6.540341 5.098037 7.315452 11 12 13 14 15 11 H 0.000000 12 C 5.260507 0.000000 13 C 6.540341 1.314277 0.000000 14 H 5.098037 1.073788 2.063577 0.000000 15 H 7.315452 2.084423 1.072827 2.396556 0.000000 16 H 6.966568 2.080622 1.073447 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 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 -0.424736 0.648771 0.002538 2 6 0 0.424736 -0.648771 0.002538 3 1 0 -1.058690 0.652724 0.881524 4 1 0 -1.058214 0.654287 -0.876357 5 1 0 1.058214 -0.654287 -0.876357 6 1 0 1.058690 -0.652724 0.881524 7 6 0 0.424736 1.920229 -0.000490 8 6 0 -0.078255 3.134444 -0.002766 9 1 0 1.491132 1.794530 -0.004915 10 1 0 0.554784 4.000591 0.000356 11 1 0 -1.140145 3.291404 0.003694 12 6 0 -0.424736 -1.920229 -0.000490 13 6 0 0.078255 -3.134444 -0.002766 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 0.003694 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0187990 1.2636708 1.2097819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6274024471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951667 0.000000 0.000000 0.307132 Ang= 35.77 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.684853902 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.003851279 -0.005180911 -0.000021596 2 6 0.003846599 0.005174526 0.000320320 3 1 0.001615674 0.001157785 0.000164627 4 1 0.002168548 0.001122241 0.000082425 5 1 -0.002169314 -0.001123286 -0.000033527 6 1 -0.001619262 -0.001162679 0.000064353 7 6 0.005457007 -0.002017658 0.000333243 8 6 0.000450235 -0.001218065 -0.001147274 9 1 0.000440084 -0.002524496 -0.000221649 10 1 0.000100426 0.002103900 0.000498269 11 1 -0.002001522 0.002639473 0.000296834 12 6 -0.005466114 0.002005234 0.000248088 13 6 -0.000414906 0.001266259 -0.001107733 14 1 -0.000434617 0.002531954 -0.000127287 15 1 -0.000114571 -0.002123195 0.000404560 16 1 0.001993012 -0.002651082 0.000246347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005466114 RMS 0.002150064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005054040 RMS 0.001849075 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 TightC=F 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 ITU= 1 0 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 0.58932 RFO step: Lambda=-1.05368623D-03 EMin= 2.36823970D-03 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.02057719 RMS(Int)= 0.00019321 Iteration 2 RMS(Cart)= 0.00022229 RMS(Int)= 0.00003191 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003191 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93073 -0.00505 0.00004 -0.01643 -0.01639 2.91434 R2 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R3 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R4 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R5 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R6 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R7 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R8 2.48362 0.00379 -0.00016 0.00231 0.00215 2.48577 R9 2.02917 0.00190 0.00001 0.00552 0.00553 2.03470 R10 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R11 2.02852 0.00124 0.00001 0.00373 0.00375 2.03227 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 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A2 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A3 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A4 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A5 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A6 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91022 A7 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A8 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A9 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A10 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A11 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91022 A12 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A13 2.15986 0.00183 0.00013 0.01217 0.01229 2.17215 A14 2.04247 -0.00267 -0.00011 -0.01835 -0.01847 2.02400 A15 2.08085 0.00084 -0.00002 0.00621 0.00618 2.08702 A16 2.11771 0.00079 0.00005 0.00637 0.00635 2.12406 A17 2.11025 0.00273 0.00003 0.01798 0.01794 2.12819 A18 2.05516 -0.00351 -0.00008 -0.02411 -0.02427 2.03089 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 3.14059 0.00012 0.00000 0.00092 0.00091 3.14150 D2 -1.08225 -0.00060 -0.00007 -0.01564 -0.01571 -1.09796 D3 1.03182 -0.00043 -0.00003 -0.01052 -0.01055 1.02128 D4 1.08024 0.00085 0.00007 0.01747 0.01754 1.09778 D5 3.14059 0.00012 0.00000 0.00092 0.00091 3.14150 D6 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D7 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D8 1.03182 -0.00043 -0.00003 -0.01052 -0.01055 1.02128 D9 -3.13729 -0.00026 0.00001 -0.00539 -0.00538 3.14051 D10 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D11 0.00277 -0.00005 -0.00007 -0.00250 -0.00255 0.00023 D12 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D13 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D14 1.02790 0.00022 0.00004 0.00276 0.00281 1.03072 D15 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D16 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D17 0.00277 -0.00005 -0.00007 -0.00250 -0.00255 0.00023 D18 1.02790 0.00022 0.00004 0.00276 0.00281 1.03072 D19 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D20 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D21 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D22 3.13591 0.00037 -0.00009 0.00943 0.00931 -3.13797 D23 0.00683 -0.00028 -0.00006 -0.01314 -0.01324 -0.00641 D24 -0.01015 0.00044 0.00006 0.01856 0.01865 0.00850 D25 -3.13923 -0.00021 0.00008 -0.00401 -0.00390 3.14006 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 0.065565 0.001800 NO RMS Displacement 0.020631 0.001200 NO Predicted change in Energy=-5.312382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078570 0.751727 -0.204149 2 6 0 2.522869 -0.724886 -0.228746 3 1 0 2.503619 1.262947 -1.062965 4 1 0 2.475953 1.225852 0.688593 5 1 0 2.098045 -1.236445 0.630049 6 1 0 2.125262 -1.198672 -1.121502 7 6 0 0.565921 0.900246 -0.225432 8 6 0 -0.068959 2.052269 -0.216270 9 1 0 0.002526 -0.016861 -0.254073 10 1 0 -1.140572 2.105603 -0.228902 11 1 0 0.455548 2.990651 -0.186600 12 6 0 4.035541 -0.873373 -0.208979 13 6 0 4.670595 -2.025161 -0.229159 14 1 0 4.598944 0.043743 -0.180767 15 1 0 5.742112 -2.078623 -0.210496 16 1 0 4.146044 -2.963603 -0.256035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542203 0.000000 3 H 1.086084 2.155869 0.000000 4 H 1.086138 2.156175 1.752170 0.000000 5 H 2.156175 1.086138 3.045939 2.491815 0.000000 6 H 2.155869 1.086084 2.491214 3.045939 1.752170 7 C 1.520071 2.543759 2.141889 2.142354 2.764904 8 C 2.510665 3.798726 2.821007 2.824593 4.028374 9 H 2.214312 2.618028 2.923642 2.924175 2.580747 10 H 3.492344 4.629521 3.832213 3.833407 4.732411 11 H 2.765374 4.252154 2.819144 2.821794 4.607933 12 C 2.543759 1.520071 2.764044 2.764904 2.142354 13 C 3.798726 2.510665 4.025254 4.028374 2.824593 14 H 2.618028 2.214312 2.579752 2.580747 2.924175 15 H 4.629521 3.492344 4.730818 4.732411 3.833407 16 H 4.252154 2.765374 4.605694 4.607933 2.821794 6 7 8 9 10 6 H 0.000000 7 C 2.764044 0.000000 8 C 4.025254 1.315415 0.000000 9 H 2.579752 1.076717 2.070710 0.000000 10 H 4.730818 2.089262 1.073013 2.410842 0.000000 11 H 4.605694 2.093678 1.075430 3.042189 1.825568 12 C 2.141889 3.896698 5.040472 4.123210 5.972172 13 C 2.821007 5.040472 6.252118 5.081806 7.129717 14 H 2.923642 4.123210 5.081806 4.597402 6.098821 15 H 3.832213 5.972172 7.129717 6.098821 8.054777 16 H 2.819144 5.267593 6.551855 5.084489 7.324335 11 12 13 14 15 11 H 0.000000 12 C 5.267593 0.000000 13 C 6.551855 1.315415 0.000000 14 H 5.084489 1.076717 2.070710 0.000000 15 H 7.324335 2.089262 1.073013 2.410842 0.000000 16 H 7.005549 2.093678 1.075430 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 -0.426219 0.642601 -0.002229 2 6 0 0.426219 -0.642601 -0.002229 3 1 0 -1.068118 0.640828 0.873864 4 1 0 -1.068236 0.641217 -0.878305 5 1 0 1.068236 -0.641217 -0.878305 6 1 0 1.068118 -0.640828 0.873864 7 6 0 0.426219 1.901158 -0.001471 8 6 0 -0.054475 3.125584 0.004040 9 1 0 1.492078 1.748637 -0.001257 10 1 0 0.589255 3.984048 0.001023 11 1 0 -1.111886 3.321617 0.002642 12 6 0 -0.426219 -1.901158 -0.001471 13 6 0 0.054475 -3.125584 0.004040 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 0.002642 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0862463 1.2747181 1.2200116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1510536035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003241 Ang= 0.37 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685379134 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000562218 -0.000152332 0.000021472 2 6 0.000561168 0.000150899 0.000045552 3 1 0.000199860 0.000055463 0.000396568 4 1 0.000170418 0.000034835 -0.000384838 5 1 -0.000158261 -0.000018251 -0.000391122 6 1 -0.000212142 -0.000072218 0.000387385 7 6 0.000941196 -0.000570323 -0.000581398 8 6 -0.000492134 0.000274842 0.000928744 9 1 -0.000248991 0.000423134 0.000192165 10 1 -0.000170750 0.000223085 -0.000325564 11 1 -0.000232976 -0.000098046 -0.000249272 12 6 -0.000922912 0.000595266 -0.000585692 13 6 0.000462996 -0.000314590 0.000931111 14 1 0.000243135 -0.000431123 0.000181618 15 1 0.000181010 -0.000209090 -0.000329289 16 1 0.000240601 0.000108448 -0.000237440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941196 RMS 0.000410119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000785060 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 TightC=F 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 ITU= 1 1 0 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 0.58441 RFO step: Lambda=-4.48102424D-05 EMin= 2.36812270D-03 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00429719 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 8.56D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91434 0.00030 0.00013 0.00026 0.00039 2.91473 R2 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R3 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R4 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R5 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R6 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R7 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R8 2.48577 0.00079 -0.00002 0.00130 0.00128 2.48705 R9 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03434 R10 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R11 2.03227 -0.00021 -0.00003 -0.00034 -0.00037 2.03190 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 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A2 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A3 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A4 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A5 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A6 1.91022 0.00004 -0.00012 0.00166 0.00154 1.91176 A7 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A8 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A9 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A10 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A11 1.91022 0.00004 -0.00012 0.00166 0.00154 1.91176 A12 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A13 2.17215 0.00060 -0.00010 0.00357 0.00347 2.17562 A14 2.02400 0.00014 0.00015 0.00025 0.00039 2.02439 A15 2.08702 -0.00074 -0.00005 -0.00379 -0.00385 2.08317 A16 2.12406 0.00018 -0.00005 0.00154 0.00145 2.12551 A17 2.12819 0.00007 -0.00014 0.00147 0.00128 2.12948 A18 2.03089 -0.00025 0.00020 -0.00287 -0.00271 2.02818 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 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D2 -1.09796 -0.00030 0.00013 -0.00540 -0.00527 -1.10323 D3 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D4 1.09778 0.00027 -0.00014 0.00652 0.00637 1.10416 D5 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D6 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D7 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D8 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D9 3.14051 0.00004 0.00004 0.00145 0.00150 -3.14118 D10 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D11 0.00023 0.00004 0.00002 0.00500 0.00502 0.00524 D12 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D13 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D14 1.03072 -0.00012 -0.00002 -0.00348 -0.00351 1.02721 D15 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D16 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D17 0.00023 0.00004 0.00002 0.00500 0.00502 0.00524 D18 1.03072 -0.00012 -0.00002 -0.00348 -0.00351 1.02721 D19 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D20 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D21 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D22 -3.13797 -0.00023 -0.00008 -0.00603 -0.00611 3.13911 D23 -0.00641 0.00026 0.00011 0.01103 0.01114 0.00472 D24 0.00850 -0.00034 -0.00015 -0.01345 -0.01360 -0.00510 D25 3.14006 0.00016 0.00003 0.00361 0.00364 -3.13948 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 0.011220 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-2.248199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078584 0.751849 -0.204770 2 6 0 2.522875 -0.724982 -0.229372 3 1 0 2.505797 1.263590 -1.062013 4 1 0 2.478868 1.226228 0.686328 5 1 0 2.095203 -1.236722 0.627679 6 1 0 2.123055 -1.199354 -1.120647 7 6 0 0.566127 0.902378 -0.224955 8 6 0 -0.071569 2.053596 -0.213218 9 1 0 0.001162 -0.013691 -0.248140 10 1 0 -1.143421 2.106304 -0.230796 11 1 0 0.449782 2.993745 -0.192101 12 6 0 4.035322 -0.875523 -0.208601 13 6 0 4.673108 -2.026619 -0.226086 14 1 0 4.600124 0.040321 -0.174934 15 1 0 5.745021 -2.079245 -0.212329 16 1 0 4.151981 -2.966463 -0.261480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542410 0.000000 3 H 1.085935 2.155923 0.000000 4 H 1.085964 2.155844 1.748948 0.000000 5 H 2.155844 1.085964 3.045523 2.493343 0.000000 6 H 2.155923 1.085935 2.493196 3.045523 1.748948 7 C 1.520063 2.545030 2.143236 2.143337 2.764200 8 C 2.513518 3.801564 2.826194 2.828153 4.028424 9 H 2.214411 2.620176 2.926950 2.923980 2.578347 10 H 3.495217 4.632268 3.836389 3.838832 4.733021 11 H 2.771147 4.257703 2.824426 2.830715 4.612624 12 C 2.545030 1.520063 2.764700 2.764200 2.143337 13 C 3.801564 2.513518 4.027591 4.028424 2.828153 14 H 2.620176 2.214411 2.582538 2.578347 2.923980 15 H 4.632268 3.495217 4.731710 4.733021 3.838832 16 H 4.257703 2.771147 4.609135 4.612624 2.830715 6 7 8 9 10 6 H 0.000000 7 C 2.764700 0.000000 8 C 4.027591 1.316092 0.000000 9 H 2.582538 1.076524 2.068860 0.000000 10 H 4.731710 2.090940 1.073292 2.409305 0.000000 11 H 4.609135 2.094859 1.075236 3.041229 1.824102 12 C 2.143236 3.898270 5.044434 4.125381 5.975882 13 C 2.826194 5.044434 6.257817 5.087185 7.135341 14 H 2.926950 4.125381 5.087185 4.599862 6.104074 15 H 3.836389 5.975882 7.135341 6.104074 8.060384 16 H 2.824426 5.275188 6.560617 5.093952 7.333157 11 12 13 14 15 11 H 0.000000 12 C 5.275188 0.000000 13 C 6.560617 1.316092 0.000000 14 H 5.093952 1.076524 2.068860 0.000000 15 H 7.333157 2.090940 1.073292 2.409305 0.000000 16 H 7.016778 2.094859 1.075236 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 -0.163567 0.753660 -0.000982 2 6 0 0.163567 -0.753660 -0.000982 3 1 0 -0.764395 0.984737 0.873584 4 1 0 -0.764800 0.984515 -0.875364 5 1 0 0.764800 -0.984515 -0.875364 6 1 0 0.764395 -0.984737 0.873584 7 6 0 1.086839 1.617995 -0.001276 8 6 0 1.086839 2.934084 0.001599 9 1 0 2.025108 1.090238 -0.006518 10 1 0 1.999193 3.499382 0.003510 11 1 0 0.175104 3.504016 0.008740 12 6 0 -1.086839 -1.617995 -0.001276 13 6 0 -1.086839 -2.934084 0.001599 14 1 0 -2.025108 -1.090238 -0.006518 15 1 0 -1.999193 -3.499382 0.003510 16 1 0 -0.175104 -3.504016 0.008740 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1240705 1.2725676 1.2180996 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0615678702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982761 0.000000 0.000000 0.184878 Ang= 21.31 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685392583 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 0.000049542 0.000316453 -0.000049003 2 6 -0.000047771 -0.000314038 -0.000064002 3 1 -0.000067180 -0.000013980 -0.000013044 4 1 -0.000100863 -0.000029599 0.000017783 5 1 0.000100237 0.000028745 0.000022180 6 1 0.000067546 0.000014480 -0.000010325 7 6 0.000121746 -0.000062611 0.000358170 8 6 0.000113628 0.000019889 -0.000660404 9 1 -0.000093371 0.000087551 -0.000060965 10 1 0.000024858 -0.000142257 0.000220789 11 1 0.000052548 -0.000059073 0.000190742 12 6 -0.000132943 0.000047337 0.000356530 13 6 -0.000092881 0.000008413 -0.000663884 14 1 0.000095293 -0.000084930 -0.000061695 15 1 -0.000031854 0.000132713 0.000225777 16 1 -0.000058534 0.000050907 0.000191352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663884 RMS 0.000188198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000253494 RMS 0.000105048 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0335D-01 Trust test= 5.98D-01 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 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 0.59159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.17869041D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71482 0.28518 Iteration 1 RMS(Cart)= 0.00212293 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91473 0.00008 -0.00011 0.00048 0.00037 2.91510 R2 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R3 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R4 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R5 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R6 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R7 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R8 2.48705 -0.00025 -0.00036 0.00017 -0.00019 2.48686 R9 2.03434 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R10 2.02823 -0.00004 -0.00015 0.00011 -0.00004 2.02819 R11 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 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 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A2 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A3 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A4 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A5 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A6 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A7 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A8 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A9 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A10 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A11 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A12 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A13 2.17562 -0.00012 -0.00099 0.00064 -0.00035 2.17527 A14 2.02439 0.00019 -0.00011 0.00114 0.00103 2.02541 A15 2.08317 -0.00007 0.00110 -0.00178 -0.00068 2.08250 A16 2.12551 -0.00013 -0.00041 -0.00016 -0.00057 2.12494 A17 2.12948 -0.00001 -0.00037 0.00023 -0.00014 2.12934 A18 2.02818 0.00014 0.00077 -0.00005 0.00073 2.02891 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 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D2 -1.10323 0.00007 0.00150 -0.00139 0.00011 -1.10312 D3 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01931 D4 1.10416 -0.00009 -0.00182 0.00052 -0.00129 1.10286 D5 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D6 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D7 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D8 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01931 D9 -3.14118 0.00001 -0.00043 0.00015 -0.00028 -3.14145 D10 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13464 D11 0.00524 -0.00001 -0.00143 0.00372 0.00229 0.00753 D12 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01746 D13 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D14 1.02721 0.00004 0.00100 0.00340 0.00440 1.03162 D15 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D16 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13464 D17 0.00524 -0.00001 -0.00143 0.00372 0.00229 0.00753 D18 1.02721 0.00004 0.00100 0.00340 0.00440 1.03162 D19 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D20 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01746 D21 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D22 3.13911 0.00017 0.00174 0.00153 0.00328 -3.14080 D23 0.00472 -0.00019 -0.00318 -0.00161 -0.00478 -0.00006 D24 -0.00510 0.00022 0.00388 0.00142 0.00530 0.00020 D25 -3.13948 -0.00014 -0.00104 -0.00172 -0.00276 3.14094 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 0.000253 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006977 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-4.108942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078572 0.751928 -0.203625 2 6 0 2.522851 -0.725110 -0.228232 3 1 0 2.505643 1.263781 -1.060785 4 1 0 2.478196 1.226288 0.687673 5 1 0 2.095832 -1.236840 0.629041 6 1 0 2.123171 -1.199597 -1.119425 7 6 0 0.566302 0.902160 -0.224009 8 6 0 -0.071088 2.053470 -0.216905 9 1 0 0.000570 -0.013404 -0.245095 10 1 0 -1.142989 2.105683 -0.231413 11 1 0 0.450519 2.993405 -0.195514 12 6 0 4.035118 -0.875346 -0.207652 13 6 0 4.672743 -2.026335 -0.229778 14 1 0 4.600620 0.039904 -0.171887 15 1 0 5.744608 -2.078598 -0.212932 16 1 0 4.151351 -2.965976 -0.264896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542606 0.000000 3 H 1.085867 2.156183 0.000000 4 H 1.085877 2.156114 1.749076 0.000000 5 H 2.156114 1.085877 3.045745 2.493318 0.000000 6 H 2.156183 1.085867 2.493582 3.045745 1.749076 7 C 1.519850 2.544821 2.142897 2.142793 2.764503 8 C 2.513011 3.801205 2.824055 2.828664 4.029555 9 H 2.214846 2.620823 2.927788 2.923272 2.578960 10 H 3.494550 4.631607 3.835255 3.838103 4.733160 11 H 2.770350 4.257110 2.822026 2.830936 4.613233 12 C 2.544821 1.519850 2.764596 2.764503 2.142793 13 C 3.801205 2.513011 4.026383 4.029555 2.828664 14 H 2.620823 2.214846 2.583978 2.578960 2.923272 15 H 4.631607 3.494550 4.730882 4.733160 3.838103 16 H 4.257110 2.770350 4.607889 4.613233 2.830936 6 7 8 9 10 6 H 0.000000 7 C 2.764596 0.000000 8 C 4.026383 1.315990 0.000000 9 H 2.583978 1.076455 2.068308 0.000000 10 H 4.730882 2.090502 1.073270 2.407996 0.000000 11 H 4.607889 2.094641 1.075178 3.040693 1.824447 12 C 2.142897 3.897753 5.043707 4.125763 5.974939 13 C 2.824055 5.043707 6.256909 5.087369 7.134166 14 H 2.927788 4.125763 5.087369 4.600941 6.104100 15 H 3.835255 5.974939 7.134166 6.104100 8.059004 16 H 2.822026 5.274157 6.559432 5.093826 7.331637 11 12 13 14 15 11 H 0.000000 12 C 5.274157 0.000000 13 C 6.559432 1.315990 0.000000 14 H 5.093826 1.076455 2.068308 0.000000 15 H 7.331637 2.090502 1.073270 2.407996 0.000000 16 H 7.015355 2.094641 1.075178 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 -0.163508 0.753773 -0.002473 2 6 0 0.163508 -0.753773 -0.002473 3 1 0 -0.764232 0.985108 0.872010 4 1 0 -0.764123 0.985025 -0.877066 5 1 0 0.764123 -0.985025 -0.877066 6 1 0 0.764232 -0.985108 0.872010 7 6 0 1.087015 1.617566 -0.002571 8 6 0 1.087015 2.933535 0.004942 9 1 0 2.025579 1.090501 -0.009913 10 1 0 1.999663 3.498319 0.003773 11 1 0 0.175240 3.503297 0.011808 12 6 0 -1.087015 -1.617566 -0.002571 13 6 0 -1.087015 -2.933535 0.004942 14 1 0 -2.025579 -1.090501 -0.009913 15 1 0 -1.999663 -3.498319 0.003773 16 1 0 -0.175240 -3.503297 0.011808 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1198360 1.2729070 1.2184052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0792933343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685396860 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000036686 0.000066064 -0.000043926 2 6 0.000038088 -0.000064152 -0.000045537 3 1 -0.000017856 -0.000008298 -0.000014849 4 1 -0.000013727 -0.000030040 0.000053087 5 1 0.000012038 0.000027736 0.000054726 6 1 0.000018306 0.000008913 -0.000013914 7 6 0.000048165 -0.000015263 0.000013307 8 6 0.000019028 0.000034007 0.000045788 9 1 -0.000016685 -0.000019764 0.000003516 10 1 0.000017401 -0.000044330 -0.000016280 11 1 0.000019646 0.000006307 -0.000040583 12 6 -0.000048568 0.000014713 0.000012432 13 6 -0.000020430 -0.000035919 0.000043676 14 1 0.000016553 0.000019585 0.000004878 15 1 -0.000016913 0.000044997 -0.000014909 16 1 -0.000018362 -0.000004555 -0.000041411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066064 RMS 0.000031484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091056 RMS 0.000027021 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1316D-02 Trust test= 1.04D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00178 0.00237 0.00237 0.01250 0.01333 Eigenvalues --- 0.02681 0.02681 0.02682 0.03967 0.03967 Eigenvalues --- 0.04956 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 0.58919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.04163836D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80432 0.09093 0.10476 Iteration 1 RMS(Cart)= 0.00651086 RMS(Int)= 0.00001808 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 6.09D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91510 -0.00002 -0.00011 0.00019 0.00007 2.91518 R2 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R3 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R4 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R5 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R6 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R7 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R8 2.48686 -0.00003 -0.00010 0.00008 -0.00001 2.48685 R9 2.03421 0.00003 0.00006 -0.00007 0.00000 2.03420 R10 2.02819 -0.00002 -0.00005 0.00002 -0.00003 2.02816 R11 2.03179 0.00001 0.00006 -0.00008 -0.00002 2.03177 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 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A2 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A3 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A4 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A5 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A6 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A7 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A8 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A9 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A10 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A11 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A12 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A13 2.17527 -0.00004 -0.00030 0.00020 -0.00010 2.17518 A14 2.02541 0.00002 -0.00024 0.00073 0.00049 2.02590 A15 2.08250 0.00002 0.00054 -0.00092 -0.00039 2.08211 A16 2.12494 -0.00005 -0.00004 -0.00036 -0.00040 2.12454 A17 2.12934 0.00001 -0.00011 0.00020 0.00010 2.12944 A18 2.02891 0.00004 0.00014 0.00016 0.00030 2.02921 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 -0.00092 -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 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D2 -1.10312 0.00002 0.00053 -0.00038 0.00015 -1.10297 D3 1.01931 0.00001 0.00021 -0.00012 0.00009 1.01940 D4 1.10286 -0.00002 -0.00041 -0.00003 -0.00045 1.10242 D5 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D6 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D7 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D8 1.01931 0.00001 0.00021 -0.00012 0.00009 1.01940 D9 -3.14145 0.00000 -0.00010 0.00014 0.00004 -3.14141 D10 -3.13464 0.00002 -0.00060 0.00894 0.00835 -3.12629 D11 0.00753 0.00001 -0.00097 0.00838 0.00741 0.01494 D12 -1.01746 0.00001 -0.00083 0.00911 0.00828 -1.00918 D13 2.12471 0.00000 -0.00121 0.00855 0.00734 2.13205 D14 1.03162 0.00004 -0.00049 0.00904 0.00854 1.04016 D15 -2.10940 0.00003 -0.00087 0.00847 0.00760 -2.10180 D16 -3.13464 0.00002 -0.00060 0.00894 0.00835 -3.12629 D17 0.00753 0.00001 -0.00097 0.00838 0.00741 0.01494 D18 1.03162 0.00004 -0.00049 0.00904 0.00854 1.04016 D19 -2.10940 0.00003 -0.00087 0.00847 0.00760 -2.10180 D20 -1.01746 0.00001 -0.00083 0.00911 0.00828 -1.00918 D21 2.12471 0.00000 -0.00121 0.00855 0.00734 2.13205 D22 -3.14080 -0.00002 0.00000 0.00004 0.00004 -3.14076 D23 -0.00006 0.00003 -0.00023 -0.00001 -0.00024 -0.00030 D24 0.00020 -0.00001 0.00039 0.00062 0.00101 0.00121 D25 3.14094 0.00004 0.00016 0.00057 0.00073 -3.14152 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 0.00073 -3.14152 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.025762 0.001800 NO RMS Displacement 0.006511 0.001200 NO Predicted change in Energy=-1.127018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078585 0.751896 -0.200227 2 6 0 2.522731 -0.725223 -0.224837 3 1 0 2.505622 1.263689 -1.057396 4 1 0 2.478071 1.226139 0.691183 5 1 0 2.095847 -1.236841 0.632556 6 1 0 2.123086 -1.199650 -1.116035 7 6 0 0.566536 0.902006 -0.220580 8 6 0 -0.070684 2.053424 -0.222506 9 1 0 0.000316 -0.013392 -0.234492 10 1 0 -1.142594 2.105242 -0.236510 11 1 0 0.450972 2.993465 -0.209146 12 6 0 4.034776 -0.875339 -0.204229 13 6 0 4.672514 -2.026049 -0.235381 14 1 0 4.600542 0.039439 -0.161292 15 1 0 5.744372 -2.077939 -0.218015 16 1 0 4.151325 -2.965454 -0.278527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542645 0.000000 3 H 1.085832 2.156205 0.000000 4 H 1.085866 2.156131 1.749198 0.000000 5 H 2.156131 1.085866 3.045735 2.493152 0.000000 6 H 2.156205 1.085832 2.493554 3.045735 1.749198 7 C 1.519618 2.544523 2.142692 2.142508 2.764291 8 C 2.512732 3.800879 2.821005 2.831144 4.031232 9 H 2.214959 2.620950 2.929960 2.921058 2.576791 10 H 3.494117 4.631013 3.832955 3.839616 4.734163 11 H 2.770168 4.256886 2.816600 2.836047 4.616229 12 C 2.544523 1.519618 2.764353 2.764291 2.142508 13 C 3.800879 2.512732 4.024115 4.031232 2.831144 14 H 2.620950 2.214959 2.586596 2.576791 2.921058 15 H 4.631013 3.494117 4.728693 4.734163 3.839616 16 H 4.256886 2.770168 4.604414 4.616229 2.836047 6 7 8 9 10 6 H 0.000000 7 C 2.764353 0.000000 8 C 4.024115 1.315984 0.000000 9 H 2.586596 1.076454 2.068069 0.000000 10 H 4.728693 2.090252 1.073253 2.407250 0.000000 11 H 4.604414 2.094680 1.075166 3.040546 1.824593 12 C 2.142692 3.897167 5.043093 4.125620 5.974116 13 C 2.821005 5.043093 6.256212 5.087261 7.133235 14 H 2.929960 4.125620 5.087261 4.601112 6.103836 15 H 3.832955 5.974116 7.133235 6.103836 8.057893 16 H 2.816600 5.273644 6.558782 5.093868 7.330709 11 12 13 14 15 11 H 0.000000 12 C 5.273644 0.000000 13 C 6.558782 1.315984 0.000000 14 H 5.093868 1.076454 2.068069 0.000000 15 H 7.330709 2.090252 1.073253 2.407250 0.000000 16 H 7.014709 2.094680 1.075166 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 -0.163595 0.753774 -0.005606 2 6 0 0.163595 -0.753774 -0.005606 3 1 0 -0.764263 0.985066 0.868885 4 1 0 -0.764039 0.984985 -0.880314 5 1 0 0.764039 -0.984985 -0.880314 6 1 0 0.764263 -0.985066 0.868885 7 6 0 1.086782 1.617369 -0.005733 8 6 0 1.086782 2.933249 0.010812 9 1 0 2.025527 1.090778 -0.020251 10 1 0 1.999610 3.497709 0.009131 11 1 0 0.175099 3.502981 0.025710 12 6 0 -1.086782 -1.617369 -0.005733 13 6 0 -1.086782 -2.933249 0.010812 14 1 0 -2.025527 -1.090778 -0.020251 15 1 0 -1.999610 -3.497709 0.009131 16 1 0 -0.175099 -3.502981 0.025710 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1156216 1.2731811 1.2186765 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0931784598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685399442 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000019262 -0.000041406 -0.000050982 2 6 0.000020821 0.000043533 -0.000048539 3 1 0.000000992 0.000019277 0.000008085 4 1 0.000014715 -0.000035233 0.000068505 5 1 -0.000016877 0.000032285 0.000069453 6 1 -0.000001232 -0.000019604 0.000007220 7 6 -0.000070666 0.000060723 -0.000113646 8 6 -0.000009939 0.000004534 0.000074791 9 1 0.000029642 -0.000050951 0.000080380 10 1 0.000004250 0.000006474 -0.000021368 11 1 0.000009904 0.000014607 -0.000046867 12 6 0.000074230 -0.000055861 -0.000113868 13 6 0.000007595 -0.000007731 0.000074803 14 1 -0.000032178 0.000047491 0.000081516 15 1 -0.000003574 -0.000005552 -0.000021748 16 1 -0.000008422 -0.000012585 -0.000047735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113868 RMS 0.000046342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056448 RMS 0.000028565 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.58D-06 DEPred=-1.13D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 8.4853D-01 8.2759D-02 Trust test= 2.29D+00 RLast= 2.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.00335 0.00237 0.00237 0.00823 0.01249 Eigenvalues --- 0.02361 0.02681 0.02681 0.02781 0.03969 Eigenvalues --- 0.03969 0.05153 0.05321 0.09156 0.09189 Eigenvalues --- 0.12690 0.12744 0.13217 0.14331 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.19903 0.21962 Eigenvalues --- 0.22000 0.24146 0.26954 0.28519 0.29452 Eigenvalues --- 0.36412 0.37173 0.37202 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37349 Eigenvalues --- 0.53930 0.59038 Use linear search instead of GDIIS. RFO step: Lambda=-3.35412188D-03 EMin=-3.34922536D-03 I= 1 Eig= -3.35D-03 Dot1= 7.69D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.69D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.37D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12047583 RMS(Int)= 0.00769663 Iteration 2 RMS(Cart)= 0.00951227 RMS(Int)= 0.00015944 Iteration 3 RMS(Cart)= 0.00004961 RMS(Int)= 0.00015420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015420 ClnCor: largest displacement from symmetrization is 2.02D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91518 -0.00001 0.00000 0.00374 0.00374 2.91892 R2 2.05193 0.00000 0.00000 -0.00049 -0.00049 2.05144 R3 2.05199 0.00005 0.00000 0.00155 0.00155 2.05354 R4 2.87166 0.00004 0.00000 0.00602 0.00602 2.87768 R5 2.05199 0.00005 0.00000 0.00155 0.00155 2.05354 R6 2.05193 0.00000 0.00000 -0.00049 -0.00049 2.05144 R7 2.87166 0.00004 0.00000 0.00602 0.00602 2.87768 R8 2.48685 0.00002 0.00000 0.00036 0.00036 2.48721 R9 2.03420 0.00003 0.00000 -0.00038 -0.00038 2.03382 R10 2.02816 0.00000 0.00000 0.00130 0.00130 2.02946 R11 2.03177 0.00002 0.00000 -0.00050 -0.00050 2.03126 R12 2.48685 0.00002 0.00000 0.00036 0.00036 2.48721 R13 2.03420 0.00003 0.00000 -0.00038 -0.00038 2.03382 R14 2.02816 0.00000 0.00000 0.00130 0.00130 2.02946 R15 2.03177 0.00002 0.00000 -0.00050 -0.00050 2.03126 A1 1.90233 -0.00002 0.00000 0.00046 0.00043 1.90275 A2 1.90219 -0.00003 0.00000 -0.00387 -0.00388 1.89831 A3 1.96151 0.00004 0.00000 0.00753 0.00751 1.96902 A4 1.87287 0.00002 0.00000 -0.00799 -0.00799 1.86488 A5 1.91154 -0.00001 0.00000 0.00281 0.00279 1.91433 A6 1.91125 0.00000 0.00000 0.00031 0.00032 1.91157 A7 1.90219 -0.00003 0.00000 -0.00387 -0.00388 1.89831 A8 1.90233 -0.00002 0.00000 0.00046 0.00043 1.90275 A9 1.96151 0.00004 0.00000 0.00753 0.00751 1.96902 A10 1.87287 0.00002 0.00000 -0.00799 -0.00799 1.86488 A11 1.91125 0.00000 0.00000 0.00031 0.00032 1.91157 A12 1.91154 -0.00001 0.00000 0.00281 0.00279 1.91433 A13 2.17518 0.00000 0.00000 0.00731 0.00688 2.18205 A14 2.02590 -0.00005 0.00000 -0.00561 -0.00604 2.01986 A15 2.08211 0.00005 0.00000 -0.00168 -0.00211 2.07999 A16 2.12454 0.00001 0.00000 0.00624 0.00595 2.13049 A17 2.12944 -0.00001 0.00000 -0.00080 -0.00108 2.12835 A18 2.02921 0.00000 0.00000 -0.00548 -0.00577 2.02344 A19 2.17518 0.00000 0.00000 0.00731 0.00688 2.18205 A20 2.02590 -0.00005 0.00000 -0.00561 -0.00604 2.01986 A21 2.08211 0.00005 0.00000 -0.00168 -0.00211 2.07999 A22 2.12454 0.00001 0.00000 0.00624 0.00595 2.13049 A23 2.12944 -0.00001 0.00000 -0.00080 -0.00108 2.12835 A24 2.02921 0.00000 0.00000 -0.00548 -0.00577 2.02344 D1 3.14131 0.00000 0.00000 -0.00304 -0.00305 3.13826 D2 -1.10297 0.00000 0.00000 -0.01451 -0.01451 -1.11749 D3 1.01940 0.00000 0.00000 -0.00569 -0.00568 1.01372 D4 1.10242 0.00000 0.00000 0.00842 0.00841 1.11083 D5 3.14131 0.00000 0.00000 -0.00304 -0.00305 3.13826 D6 -1.01950 0.00000 0.00000 0.00578 0.00578 -1.01372 D7 -1.01950 0.00000 0.00000 0.00578 0.00578 -1.01372 D8 1.01940 0.00000 0.00000 -0.00569 -0.00568 1.01372 D9 -3.14141 0.00000 0.00000 0.00313 0.00315 -3.13826 D10 -3.12629 0.00002 0.00000 0.13788 0.13790 -2.98839 D11 0.01494 0.00004 0.00000 0.19319 0.19316 0.20810 D12 -1.00918 0.00002 0.00000 0.14543 0.14546 -0.86371 D13 2.13205 0.00004 0.00000 0.20074 0.20073 2.33278 D14 1.04016 0.00003 0.00000 0.13758 0.13760 1.17775 D15 -2.10180 0.00006 0.00000 0.19289 0.19286 -1.90894 D16 -3.12629 0.00002 0.00000 0.13788 0.13790 -2.98839 D17 0.01494 0.00004 0.00000 0.19319 0.19316 0.20810 D18 1.04016 0.00003 0.00000 0.13758 0.13760 1.17775 D19 -2.10180 0.00006 0.00000 0.19289 0.19286 -1.90894 D20 -1.00918 0.00002 0.00000 0.14543 0.14546 -0.86371 D21 2.13205 0.00004 0.00000 0.20074 0.20073 2.33278 D22 -3.14076 -0.00001 0.00000 0.05724 0.05726 -3.08350 D23 -0.00030 0.00005 0.00000 0.01095 0.01098 0.01067 D24 0.00121 -0.00003 0.00000 0.00027 0.00024 0.00144 D25 -3.14152 0.00003 0.00000 -0.04602 -0.04604 3.09562 D26 -3.14076 -0.00001 0.00000 0.05724 0.05726 -3.08350 D27 -0.00030 0.00005 0.00000 0.01095 0.01098 0.01067 D28 0.00121 -0.00003 0.00000 0.00027 0.00024 0.00144 D29 -3.14152 0.00003 0.00000 -0.04602 -0.04604 3.09562 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.475869 0.001800 NO RMS Displacement 0.120295 0.001200 NO Predicted change in Energy=-6.795680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075799 0.751409 -0.159410 2 6 0 2.524238 -0.726482 -0.183970 3 1 0 2.507281 1.266263 -1.012182 4 1 0 2.479724 1.224530 0.731592 5 1 0 2.092929 -1.236958 0.672926 6 1 0 2.120014 -1.204152 -1.071047 7 6 0 0.561314 0.909349 -0.177425 8 6 0 -0.077411 2.050373 -0.327113 9 1 0 -0.004302 0.010325 -0.003790 10 1 0 -1.148402 2.114704 -0.280292 11 1 0 0.444022 2.980749 -0.460965 12 6 0 4.038649 -0.884521 -0.161284 13 6 0 4.682511 -2.018538 -0.339501 14 1 0 4.597949 0.005887 0.068218 15 1 0 5.751554 -2.085527 -0.261959 16 1 0 4.166148 -2.941998 -0.529231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544624 0.000000 3 H 1.085574 2.158067 0.000000 4 H 1.086685 2.155617 1.744491 0.000000 5 H 2.155617 1.086685 3.045881 2.492384 0.000000 6 H 2.158067 1.085574 2.501277 3.045881 1.744491 7 C 1.522805 2.555201 2.147323 2.146147 2.770483 8 C 2.520267 3.807885 2.786536 2.888220 4.064111 9 H 2.213649 2.639860 2.983670 2.861025 2.532200 10 H 3.502664 4.644340 3.823550 3.870351 4.759043 11 H 2.779134 4.259998 2.738675 2.941187 4.668368 12 C 2.555201 1.522805 2.773984 2.770483 2.146147 13 C 3.807885 2.520267 3.996754 4.064111 2.888220 14 H 2.639860 2.213649 2.669589 2.532200 2.861025 15 H 4.644340 3.502664 4.724684 4.759043 3.870351 16 H 4.259998 2.779134 4.549125 4.668368 2.941187 6 7 8 9 10 6 H 0.000000 7 C 2.773984 0.000000 8 C 3.996754 1.316174 0.000000 9 H 2.669589 1.076250 2.066804 0.000000 10 H 4.724684 2.094419 1.073943 2.411189 0.000000 11 H 4.549125 2.094004 1.074899 3.038655 1.821672 12 C 2.147323 3.912811 5.057970 4.143792 5.992914 13 C 2.786536 5.057970 6.262032 5.118125 7.147499 14 H 2.983670 4.143792 5.118125 4.602817 6.130997 15 H 3.823550 5.992914 7.147499 6.130997 8.077851 16 H 2.738675 5.286915 6.555335 5.136629 7.340072 11 12 13 14 15 11 H 0.000000 12 C 5.286915 0.000000 13 C 6.555335 1.316174 0.000000 14 H 5.136629 1.076250 2.066804 0.000000 15 H 7.340072 2.094419 1.073943 2.411189 0.000000 16 H 6.995557 2.094004 1.074899 3.038655 1.821672 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 -0.424253 0.645349 -0.050914 2 6 0 0.424253 -0.645349 -0.050914 3 1 0 -1.073222 0.642100 0.819316 4 1 0 -1.069641 0.639424 -0.925169 5 1 0 1.069641 -0.639424 -0.925169 6 1 0 1.073222 -0.642100 0.819316 7 6 0 0.424253 1.909851 -0.053250 8 6 0 -0.039179 3.130771 0.110760 9 1 0 1.472030 1.769070 -0.254890 10 1 0 0.595647 3.994762 0.048557 11 1 0 -1.083804 3.325631 0.272608 12 6 0 -0.424253 -1.909851 -0.053250 13 6 0 0.039179 -3.130771 0.110760 14 1 0 -1.472030 -1.769070 -0.254890 15 1 0 -0.595647 -3.994762 0.048557 16 1 0 1.083804 -3.325631 0.272608 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8153124 1.2658144 1.2149867 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7326456919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982981 0.000000 0.000000 -0.183705 Ang= -21.17 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685479330 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001228984 0.001502153 -0.002334672 2 6 -0.001154273 -0.001400237 -0.002434039 3 1 -0.000346785 0.000119243 -0.000206059 4 1 -0.001000448 -0.000463299 0.000637404 5 1 0.000979689 0.000434980 0.000687625 6 1 0.000353147 -0.000110565 -0.000200005 7 6 0.001276486 -0.001335696 0.004135978 8 6 0.001062142 0.001203511 0.002191790 9 1 -0.000239526 -0.000582819 -0.001220176 10 1 0.000459127 -0.001154381 -0.001407975 11 1 0.000311044 -0.000031348 -0.001769062 12 6 -0.001406259 0.001158668 0.004147257 13 6 -0.001129445 -0.001295321 0.002104050 14 1 0.000277224 0.000634245 -0.001186070 15 1 -0.000415588 0.001213774 -0.001371067 16 1 -0.000255520 0.000107090 -0.001774979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147257 RMS 0.001407652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003073573 RMS 0.001071875 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01256 0.02009 Eigenvalues --- 0.02681 0.02685 0.02688 0.03875 0.03907 Eigenvalues --- 0.05134 0.05307 0.09056 0.09231 0.11213 Eigenvalues --- 0.12800 0.13118 0.13668 0.15546 0.15986 Eigenvalues --- 0.16000 0.16000 0.17554 0.20075 0.21954 Eigenvalues --- 0.22004 0.24498 0.28519 0.28626 0.36378 Eigenvalues --- 0.36949 0.37190 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.53930 Eigenvalues --- 0.58950 4.14051 RFO step: Lambda=-7.16890099D-05 EMin= 9.56808230D-07 Quartic linear search produced a step of 0.43949. Iteration 1 RMS(Cart)= 0.14655117 RMS(Int)= 0.03023039 Iteration 2 RMS(Cart)= 0.04283400 RMS(Int)= 0.00137156 Iteration 3 RMS(Cart)= 0.00141655 RMS(Int)= 0.00039574 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00039573 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039573 ClnCor: largest displacement from symmetrization is 1.09D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91892 -0.00151 0.00164 0.00378 0.00543 2.92434 R2 2.05144 0.00008 -0.00021 -0.00050 -0.00072 2.05072 R3 2.05354 -0.00005 0.00068 0.00183 0.00251 2.05604 R4 2.87768 -0.00307 0.00265 0.00637 0.00901 2.88670 R5 2.05354 -0.00005 0.00068 0.00183 0.00251 2.05604 R6 2.05144 0.00008 -0.00021 -0.00050 -0.00072 2.05072 R7 2.87768 -0.00307 0.00265 0.00637 0.00901 2.88670 R8 2.48721 -0.00076 0.00016 0.00038 0.00054 2.48775 R9 2.03382 0.00042 -0.00017 -0.00025 -0.00042 2.03340 R10 2.02946 -0.00059 0.00057 0.00129 0.00186 2.03132 R11 2.03126 0.00034 -0.00022 -0.00043 -0.00065 2.03062 R12 2.48721 -0.00076 0.00016 0.00038 0.00054 2.48775 R13 2.03382 0.00042 -0.00017 -0.00025 -0.00042 2.03340 R14 2.02946 -0.00059 0.00057 0.00129 0.00186 2.03132 R15 2.03126 0.00034 -0.00022 -0.00043 -0.00065 2.03062 A1 1.90275 0.00048 0.00019 0.00031 0.00041 1.90316 A2 1.89831 0.00092 -0.00171 -0.00435 -0.00607 1.89224 A3 1.96902 -0.00197 0.00330 0.00783 0.01109 1.98011 A4 1.86488 0.00014 -0.00351 -0.00764 -0.01117 1.85371 A5 1.91433 0.00058 0.00122 0.00277 0.00394 1.91827 A6 1.91157 -0.00004 0.00014 0.00018 0.00034 1.91191 A7 1.89831 0.00092 -0.00171 -0.00435 -0.00607 1.89224 A8 1.90275 0.00048 0.00019 0.00031 0.00041 1.90316 A9 1.96902 -0.00197 0.00330 0.00783 0.01109 1.98011 A10 1.86488 0.00014 -0.00351 -0.00764 -0.01117 1.85371 A11 1.91157 -0.00004 0.00014 0.00018 0.00034 1.91191 A12 1.91433 0.00058 0.00122 0.00277 0.00394 1.91827 A13 2.18205 -0.00175 0.00302 0.00650 0.00840 2.19046 A14 2.01986 0.00087 -0.00265 -0.00725 -0.01102 2.00884 A15 2.07999 0.00094 -0.00093 -0.00194 -0.00402 2.07598 A16 2.13049 -0.00104 0.00262 0.00583 0.00776 2.13825 A17 2.12835 0.00038 -0.00048 -0.00150 -0.00266 2.12569 A18 2.02344 0.00076 -0.00254 -0.00604 -0.00927 2.01418 A19 2.18205 -0.00175 0.00302 0.00650 0.00840 2.19046 A20 2.01986 0.00087 -0.00265 -0.00725 -0.01102 2.00884 A21 2.07999 0.00094 -0.00093 -0.00194 -0.00402 2.07598 A22 2.13049 -0.00104 0.00262 0.00583 0.00776 2.13825 A23 2.12835 0.00038 -0.00048 -0.00150 -0.00266 2.12569 A24 2.02344 0.00076 -0.00254 -0.00604 -0.00927 2.01418 D1 3.13826 -0.00013 -0.00134 -0.00301 -0.00436 3.13390 D2 -1.11749 0.00080 -0.00638 -0.01434 -0.02072 -1.13820 D3 1.01372 0.00056 -0.00250 -0.00533 -0.00781 1.00591 D4 1.11083 -0.00107 0.00370 0.00832 0.01199 1.12282 D5 3.13826 -0.00013 -0.00134 -0.00301 -0.00436 3.13390 D6 -1.01372 -0.00038 0.00254 0.00600 0.00854 -1.00518 D7 -1.01372 -0.00038 0.00254 0.00600 0.00854 -1.00518 D8 1.01372 0.00056 -0.00250 -0.00533 -0.00781 1.00591 D9 -3.13826 0.00032 0.00138 0.00368 0.00510 -3.13317 D10 -2.98839 0.00116 0.06060 0.15002 0.21070 -2.77769 D11 0.20810 -0.00020 0.08489 0.20799 0.29278 0.50089 D12 -0.86371 0.00085 0.06393 0.15773 0.22178 -0.64193 D13 2.33278 -0.00051 0.08822 0.21570 0.30386 2.63664 D14 1.17775 0.00133 0.06047 0.15020 0.21074 1.38850 D15 -1.90894 -0.00003 0.08476 0.20816 0.29282 -1.61611 D16 -2.98839 0.00116 0.06060 0.15002 0.21070 -2.77769 D17 0.20810 -0.00020 0.08489 0.20799 0.29278 0.50089 D18 1.17775 0.00133 0.06047 0.15020 0.21074 1.38850 D19 -1.90894 -0.00003 0.08476 0.20816 0.29282 -1.61611 D20 -0.86371 0.00085 0.06393 0.15773 0.22178 -0.64193 D21 2.33278 -0.00051 0.08822 0.21570 0.30386 2.63664 D22 -3.08350 -0.00201 0.02517 0.05928 0.08448 -2.99903 D23 0.01067 0.00080 0.00482 0.01402 0.01894 0.02962 D24 0.00144 -0.00062 0.00010 -0.00067 -0.00067 0.00078 D25 3.09562 0.00219 -0.02024 -0.04593 -0.06620 3.02942 D26 -3.08350 -0.00201 0.02517 0.05928 0.08448 -2.99903 D27 0.01067 0.00080 0.00482 0.01402 0.01894 0.02962 D28 0.00144 -0.00062 0.00010 -0.00067 -0.00067 0.00078 D29 3.09562 0.00219 -0.02024 -0.04593 -0.06620 3.02942 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.703772 0.001800 NO RMS Displacement 0.183289 0.001200 NO Predicted change in Energy=-1.249934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073560 0.751203 -0.097624 2 6 0 2.524541 -0.728917 -0.122191 3 1 0 2.512623 1.269225 -0.944102 4 1 0 2.485338 1.221279 0.793015 5 1 0 2.085391 -1.236330 0.734226 6 1 0 2.112545 -1.210016 -1.003356 7 6 0 0.555931 0.924649 -0.111788 8 6 0 -0.085702 2.013974 -0.478857 9 1 0 0.000179 0.118021 0.333549 10 1 0 -1.146529 2.130647 -0.350392 11 1 0 0.434266 2.884958 -0.833385 12 6 0 4.041985 -0.902614 -0.096225 13 6 0 4.695525 -1.975696 -0.489217 14 1 0 4.582980 -0.116117 0.400343 15 1 0 5.751888 -2.098460 -0.332699 16 1 0 4.187496 -2.830393 -0.896732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547496 0.000000 3 H 1.085195 2.160614 0.000000 4 H 1.088012 2.154624 1.737993 0.000000 5 H 2.154624 1.088012 3.045836 2.490633 0.000000 6 H 2.160614 1.085195 2.512013 3.045836 1.737993 7 C 1.527574 2.570955 2.154094 2.151574 2.779355 8 C 2.530285 3.803160 2.742699 2.975949 4.092639 9 H 2.210371 2.701371 3.044674 2.757591 2.518516 10 H 3.512226 4.658963 3.805776 3.914689 4.791476 11 H 2.789541 4.234989 2.634846 3.101597 4.708358 12 C 2.570955 1.527574 2.788320 2.779355 2.151574 13 C 3.803160 2.530285 3.937194 4.092639 2.975949 14 H 2.701371 2.210371 2.830739 2.518516 2.757591 15 H 4.658963 3.512226 4.712531 4.791476 3.914689 16 H 4.234989 2.789541 4.428805 4.708358 3.101597 6 7 8 9 10 6 H 0.000000 7 C 2.788320 0.000000 8 C 3.937194 1.316459 0.000000 9 H 2.830739 1.076027 2.064465 0.000000 10 H 4.712531 2.099937 1.074928 2.415238 0.000000 11 H 4.428805 2.092443 1.074555 3.034157 1.816915 12 C 2.154094 3.935949 5.068599 4.190775 6.015476 13 C 2.742699 5.068599 6.227175 5.206426 7.142193 14 H 3.044674 4.190775 5.206426 4.589265 6.199906 15 H 3.805776 6.015476 7.142193 6.199906 8.091589 16 H 2.634846 5.282494 6.473232 5.266912 7.304946 11 12 13 14 15 11 H 0.000000 12 C 5.282494 0.000000 13 C 6.473232 1.316459 0.000000 14 H 5.266912 1.076027 2.064465 0.000000 15 H 7.304946 2.099937 1.074928 2.415238 0.000000 16 H 6.837835 2.092443 1.074555 3.034157 1.816915 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 -0.421755 0.648698 -0.117850 2 6 0 0.421755 -0.648698 -0.117850 3 1 0 -1.078197 0.644238 0.746275 4 1 0 -1.069871 0.637331 -0.991684 5 1 0 1.069871 -0.637331 -0.991684 6 1 0 1.078197 -0.644238 0.746275 7 6 0 0.421755 1.922251 -0.123753 8 6 0 0.010300 3.113571 0.256411 9 1 0 1.384729 1.829717 -0.594870 10 1 0 0.599753 4.001093 0.113869 11 1 0 -0.981321 3.275058 0.637566 12 6 0 -0.421755 -1.922251 -0.123753 13 6 0 -0.010300 -3.113571 0.256411 14 1 0 -1.384729 -1.829717 -0.594870 15 1 0 -0.599753 -4.001093 0.113869 16 1 0 0.981321 -3.275058 0.637566 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3526756 1.2595820 1.2223234 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2918837863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003836 Ang= 0.44 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.685362333 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 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 0.002121260 0.002871153 -0.005690535 2 6 -0.001940118 -0.002624048 -0.005871607 3 1 -0.001023159 0.000176211 -0.000793240 4 1 -0.002809860 -0.000785432 0.001279483 5 1 0.002767893 0.000728183 0.001399217 6 1 0.001047612 -0.000142853 -0.000767617 7 6 0.004781178 -0.000617581 0.010687702 8 6 0.003099094 0.004225755 0.004307081 9 1 -0.000785846 -0.002486176 -0.002862958 10 1 0.000633965 -0.003557332 -0.002873047 11 1 0.000469767 -0.000982752 -0.003977572 12 6 -0.005113896 0.000163705 0.010549375 13 6 -0.003229608 -0.004403795 0.004023500 14 1 0.000873441 0.002605668 -0.002728140 15 1 -0.000546074 0.003677227 -0.002736918 16 1 -0.000345650 0.001152066 -0.003944722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010687702 RMS 0.003498666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008581855 RMS 0.002640205 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 6 8 7 DE= 1.17D-04 DEPred=-1.25D-04 R=-9.36D-01 Trust test=-9.36D-01 RLast= 9.11D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00237 0.00238 0.01284 0.01918 Eigenvalues --- 0.02681 0.02684 0.02717 0.03783 0.03818 Eigenvalues --- 0.05121 0.05288 0.08537 0.09343 0.10466 Eigenvalues --- 0.12881 0.13099 0.13700 0.15521 0.15912 Eigenvalues --- 0.16000 0.16000 0.17054 0.19790 0.21943 Eigenvalues --- 0.22024 0.24615 0.28519 0.28819 0.36296 Eigenvalues --- 0.36876 0.37173 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37291 0.53930 Eigenvalues --- 0.58968 1.10884 RFO step: Lambda=-2.93047191D-04 EMin= 6.24689525D-04 Quartic linear search produced a step of -0.60022. Iteration 1 RMS(Cart)= 0.05436963 RMS(Int)= 0.00165923 Iteration 2 RMS(Cart)= 0.00197806 RMS(Int)= 0.00014933 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00014931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014931 ClnCor: largest displacement from symmetrization is 3.48D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92434 -0.00299 -0.00326 0.00106 -0.00220 2.92214 R2 2.05072 0.00029 0.00043 0.00038 0.00081 2.05153 R3 2.05604 -0.00036 -0.00151 0.00215 0.00065 2.05669 R4 2.88670 -0.00858 -0.00541 0.00083 -0.00458 2.88212 R5 2.05604 -0.00036 -0.00151 0.00215 0.00065 2.05669 R6 2.05072 0.00029 0.00043 0.00038 0.00081 2.05153 R7 2.88670 -0.00858 -0.00541 0.00083 -0.00458 2.88212 R8 2.48775 -0.00160 -0.00032 -0.00045 -0.00077 2.48697 R9 2.03340 0.00108 0.00025 0.00115 0.00140 2.03480 R10 2.03132 -0.00136 -0.00112 0.00010 -0.00102 2.03030 R11 2.03062 0.00074 0.00039 0.00059 0.00098 2.03159 R12 2.48775 -0.00160 -0.00032 -0.00045 -0.00077 2.48697 R13 2.03340 0.00108 0.00025 0.00115 0.00140 2.03480 R14 2.03132 -0.00136 -0.00112 0.00010 -0.00102 2.03030 R15 2.03062 0.00074 0.00039 0.00059 0.00098 2.03159 A1 1.90316 0.00125 -0.00024 -0.00084 -0.00105 1.90211 A2 1.89224 0.00242 0.00364 -0.00276 0.00089 1.89313 A3 1.98011 -0.00451 -0.00666 0.00336 -0.00329 1.97682 A4 1.85371 0.00041 0.00671 0.00198 0.00869 1.86240 A5 1.91827 0.00124 -0.00237 -0.00036 -0.00271 1.91556 A6 1.91191 -0.00048 -0.00021 -0.00148 -0.00170 1.91021 A7 1.89224 0.00242 0.00364 -0.00276 0.00089 1.89313 A8 1.90316 0.00125 -0.00024 -0.00084 -0.00105 1.90211 A9 1.98011 -0.00451 -0.00666 0.00336 -0.00329 1.97682 A10 1.85371 0.00041 0.00671 0.00198 0.00869 1.86240 A11 1.91191 -0.00048 -0.00021 -0.00148 -0.00170 1.91021 A12 1.91827 0.00124 -0.00237 -0.00036 -0.00271 1.91556 A13 2.19046 -0.00387 -0.00504 -0.00169 -0.00625 2.18420 A14 2.00884 0.00192 0.00662 -0.00608 0.00102 2.00986 A15 2.07598 0.00232 0.00241 0.00482 0.00772 2.08370 A16 2.13825 -0.00232 -0.00466 0.00206 -0.00255 2.13571 A17 2.12569 0.00106 0.00160 -0.00023 0.00142 2.12711 A18 2.01418 0.00185 0.00556 -0.00117 0.00444 2.01862 A19 2.19046 -0.00387 -0.00504 -0.00169 -0.00625 2.18420 A20 2.00884 0.00192 0.00662 -0.00608 0.00102 2.00986 A21 2.07598 0.00232 0.00241 0.00482 0.00772 2.08370 A22 2.13825 -0.00232 -0.00466 0.00206 -0.00255 2.13571 A23 2.12569 0.00106 0.00160 -0.00023 0.00142 2.12711 A24 2.01418 0.00185 0.00556 -0.00117 0.00444 2.01862 D1 3.13390 -0.00035 0.00262 0.00407 0.00669 3.14059 D2 -1.13820 0.00210 0.01243 0.00448 0.01691 -1.12129 D3 1.00591 0.00151 0.00469 0.00571 0.01039 1.01630 D4 1.12282 -0.00280 -0.00720 0.00365 -0.00353 1.11929 D5 3.13390 -0.00035 0.00262 0.00407 0.00669 3.14059 D6 -1.00518 -0.00094 -0.00513 0.00530 0.00017 -1.00500 D7 -1.00518 -0.00094 -0.00513 0.00530 0.00017 -1.00500 D8 1.00591 0.00151 0.00469 0.00571 0.01039 1.01630 D9 -3.13317 0.00092 -0.00306 0.00695 0.00388 -3.12929 D10 -2.77769 0.00260 -0.12647 0.05947 -0.06705 -2.84474 D11 0.50089 -0.00084 -0.17573 0.08461 -0.09106 0.40982 D12 -0.64193 0.00197 -0.13312 0.06048 -0.07270 -0.71464 D13 2.63664 -0.00147 -0.18238 0.08562 -0.09672 2.53992 D14 1.38850 0.00290 -0.12649 0.06181 -0.06474 1.32376 D15 -1.61611 -0.00054 -0.17576 0.08694 -0.08876 -1.70487 D16 -2.77769 0.00260 -0.12647 0.05947 -0.06705 -2.84474 D17 0.50089 -0.00084 -0.17573 0.08461 -0.09106 0.40982 D18 1.38850 0.00290 -0.12649 0.06181 -0.06474 1.32376 D19 -1.61611 -0.00054 -0.17576 0.08694 -0.08876 -1.70487 D20 -0.64193 0.00197 -0.13312 0.06048 -0.07270 -0.71464 D21 2.63664 -0.00147 -0.18238 0.08562 -0.09672 2.53992 D22 -2.99903 -0.00502 -0.05070 0.01517 -0.03560 -3.03462 D23 0.02962 0.00165 -0.01137 0.02243 0.01099 0.04061 D24 0.00078 -0.00152 0.00040 -0.01164 -0.01118 -0.01040 D25 3.02942 0.00515 0.03973 -0.00438 0.03541 3.06483 D26 -2.99903 -0.00502 -0.05070 0.01517 -0.03560 -3.03462 D27 0.02962 0.00165 -0.01137 0.02243 0.01099 0.04061 D28 0.00078 -0.00152 0.00040 -0.01164 -0.01118 -0.01040 D29 3.02942 0.00515 0.03973 -0.00438 0.03541 3.06483 Item Value Threshold Converged? Maximum Force 0.008582 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.194797 0.001800 NO RMS Displacement 0.054438 0.001200 NO Predicted change in Energy=-2.138761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073402 0.750869 -0.117011 2 6 0 2.525306 -0.727754 -0.141532 3 1 0 2.505785 1.266451 -0.968948 4 1 0 2.482982 1.221821 0.774596 5 1 0 2.088324 -1.236086 0.715883 6 1 0 2.120155 -1.206187 -1.027835 7 6 0 0.557447 0.917710 -0.128575 8 6 0 -0.080108 2.029425 -0.427910 9 1 0 0.001052 0.071789 0.237860 10 1 0 -1.145625 2.125764 -0.329411 11 1 0 0.441785 2.919350 -0.730303 12 6 0 4.040990 -0.894964 -0.112740 13 6 0 4.688350 -1.993305 -0.439176 14 1 0 4.585072 -0.065839 0.306736 15 1 0 5.750324 -2.094477 -0.311568 16 1 0 4.176776 -2.869152 -0.795499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546332 0.000000 3 H 1.085623 2.159132 0.000000 4 H 1.088355 2.154513 1.744265 0.000000 5 H 2.154513 1.088355 3.045591 2.490082 0.000000 6 H 2.159132 1.085623 2.503221 3.045591 1.744265 7 C 1.525152 2.565188 2.150318 2.148462 2.774082 8 C 2.523682 3.804239 2.749854 2.944092 4.083372 9 H 2.209460 2.674895 3.026101 2.787586 2.509132 10 H 3.506791 4.653343 3.805289 3.899068 4.780492 11 H 2.782195 4.241353 2.655018 3.051690 4.697892 12 C 2.565188 1.525152 2.785976 2.774082 2.148462 13 C 3.804239 2.523682 3.958567 4.083372 2.944092 14 H 2.674895 2.209460 2.779533 2.509132 2.787586 15 H 4.653343 3.506791 4.717522 4.780492 3.899068 16 H 4.241353 2.782195 4.463799 4.697892 3.051690 6 7 8 9 10 6 H 0.000000 7 C 2.785976 0.000000 8 C 3.958567 1.316050 0.000000 9 H 2.779533 1.076769 2.069342 0.000000 10 H 4.717522 2.097662 1.074388 2.419810 0.000000 11 H 4.463799 2.093327 1.075072 3.039768 1.819440 12 C 2.150318 3.926972 5.063086 4.168768 6.006057 13 C 2.749854 5.063086 6.238644 5.166599 7.142411 14 H 3.026101 4.168768 5.166599 4.586603 6.168363 15 H 3.805289 6.006057 7.142411 6.168363 8.084854 16 H 2.655018 5.280592 6.500172 5.210915 7.313985 11 12 13 14 15 11 H 0.000000 12 C 5.280592 0.000000 13 C 6.500172 1.316050 0.000000 14 H 5.210915 1.076769 2.069342 0.000000 15 H 7.313985 2.097662 1.074388 2.419810 0.000000 16 H 6.889206 2.093327 1.075072 3.039768 1.819440 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 -0.176307 0.752796 -0.095330 2 6 0 0.176307 -0.752796 -0.095330 3 1 0 -0.788321 0.972152 0.774094 4 1 0 -0.788521 0.963515 -0.970149 5 1 0 0.788521 -0.963515 -0.970149 6 1 0 0.788321 -0.972152 0.774094 7 6 0 1.050541 1.658807 -0.103948 8 6 0 1.050541 2.937096 0.209048 9 1 0 1.947446 1.211067 -0.497041 10 1 0 1.920777 3.556941 0.095955 11 1 0 0.159803 3.440894 0.538521 12 6 0 -1.050541 -1.658807 -0.103948 13 6 0 -1.050541 -2.937096 0.209048 14 1 0 -1.947446 -1.211067 -0.497041 15 1 0 -1.920777 -3.556941 0.095955 16 1 0 -0.159803 -3.440894 0.538521 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9037947 1.2627910 1.2203247 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5054658062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984588 0.000000 0.000000 0.174892 Ang= 20.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985251 0.000000 0.000000 0.171115 Ang= 19.71 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.685797505 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.002365685 0.002435920 -0.004497010 2 6 -0.002222085 -0.002240029 -0.004668819 3 1 -0.000531609 0.000372560 0.000022875 4 1 -0.002110566 -0.000679942 0.000333963 5 1 0.002098619 0.000663644 0.000428623 6 1 0.000530881 -0.000373552 0.000023575 7 6 0.003982398 -0.001499161 0.009310297 8 6 0.001606055 0.002533936 0.001659187 9 1 -0.000896267 -0.000873364 -0.002513047 10 1 0.000558356 -0.002362464 -0.001897192 11 1 0.000324953 -0.000699669 -0.002352557 12 6 -0.004272970 0.001102779 0.009236570 13 6 -0.001655524 -0.002601418 0.001498336 14 1 0.000973931 0.000979309 -0.002444152 15 1 -0.000500259 0.002441718 -0.001811103 16 1 -0.000251599 0.000799734 -0.002329545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310297 RMS 0.002717603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005891089 RMS 0.001906098 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -3.18D-04 DEPred=-2.14D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 4.2426D-01 1.8700D+00 Trust test= 1.49D+00 RLast= 6.23D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -17.54016 0.00000 0.00237 0.00238 0.01279 Eigenvalues --- 0.02673 0.02681 0.02694 0.03155 0.03858 Eigenvalues --- 0.03861 0.05129 0.05301 0.07694 0.09299 Eigenvalues --- 0.10136 0.12849 0.13026 0.14217 0.15939 Eigenvalues --- 0.16000 0.16000 0.16184 0.18079 0.20358 Eigenvalues --- 0.21958 0.22016 0.24901 0.28519 0.29060 Eigenvalues --- 0.36458 0.37111 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37422 Eigenvalues --- 0.53930 0.59118 RFO step: Lambda=-1.75401684D+01 EMin=-1.75401551D+01 I= 1 Eig= -1.75D+01 Dot1= -9.16D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.18D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17843475 RMS(Int)= 0.00860875 Iteration 2 RMS(Cart)= 0.01611730 RMS(Int)= 0.00193029 Iteration 3 RMS(Cart)= 0.00006103 RMS(Int)= 0.00193002 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00193002 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92214 -0.00229 0.00000 -0.06301 -0.06301 2.85914 R2 2.05153 -0.00005 0.00000 -0.01110 -0.01110 2.04043 R3 2.05669 -0.00081 0.00000 -0.06297 -0.06297 1.99372 R4 2.88212 -0.00589 0.00000 -0.23230 -0.23230 2.64982 R5 2.05669 -0.00081 0.00000 -0.06297 -0.06297 1.99372 R6 2.05153 -0.00005 0.00000 -0.01110 -0.01110 2.04043 R7 2.88212 -0.00589 0.00000 -0.23230 -0.23230 2.64982 R8 2.48697 -0.00106 0.00000 -0.02435 -0.02435 2.46263 R9 2.03480 0.00029 0.00000 -0.01034 -0.01034 2.02446 R10 2.03030 -0.00094 0.00000 -0.02855 -0.02855 2.00175 R11 2.03159 0.00024 0.00000 -0.00890 -0.00890 2.02269 R12 2.48697 -0.00106 0.00000 -0.02435 -0.02435 2.46263 R13 2.03480 0.00029 0.00000 -0.01034 -0.01034 2.02446 R14 2.03030 -0.00094 0.00000 -0.02855 -0.02855 2.00175 R15 2.03159 0.00024 0.00000 -0.00890 -0.00890 2.02269 A1 1.90211 0.00111 0.00000 0.05160 0.05060 1.95271 A2 1.89313 0.00206 0.00000 0.09437 0.09050 1.98363 A3 1.97682 -0.00396 0.00000 -0.16413 -0.16245 1.81438 A4 1.86240 -0.00005 0.00000 -0.01603 -0.01974 1.84266 A5 1.91556 0.00122 0.00000 0.05289 0.05440 1.96996 A6 1.91021 -0.00016 0.00000 -0.01009 -0.00672 1.90349 A7 1.89313 0.00206 0.00000 0.09437 0.09050 1.98363 A8 1.90211 0.00111 0.00000 0.05160 0.05060 1.95271 A9 1.97682 -0.00396 0.00000 -0.16413 -0.16245 1.81438 A10 1.86240 -0.00005 0.00000 -0.01603 -0.01974 1.84266 A11 1.91021 -0.00016 0.00000 -0.01009 -0.00672 1.90349 A12 1.91556 0.00122 0.00000 0.05289 0.05440 1.96996 A13 2.18420 -0.00246 0.00000 -0.05952 -0.06139 2.12281 A14 2.00986 0.00195 0.00000 0.08838 0.08649 2.09635 A15 2.08370 0.00076 0.00000 -0.01782 -0.01968 2.06402 A16 2.13571 -0.00179 0.00000 -0.06350 -0.06512 2.07059 A17 2.12711 0.00060 0.00000 0.01654 0.01492 2.14203 A18 2.01862 0.00141 0.00000 0.05273 0.05112 2.06973 A19 2.18420 -0.00246 0.00000 -0.05952 -0.06139 2.12281 A20 2.00986 0.00195 0.00000 0.08838 0.08649 2.09635 A21 2.08370 0.00076 0.00000 -0.01782 -0.01968 2.06402 A22 2.13571 -0.00179 0.00000 -0.06350 -0.06512 2.07059 A23 2.12711 0.00060 0.00000 0.01654 0.01492 2.14203 A24 2.01862 0.00141 0.00000 0.05273 0.05112 2.06973 D1 3.14059 -0.00031 0.00000 -0.01441 -0.01547 3.12512 D2 -1.12129 0.00135 0.00000 0.04561 0.04822 -1.07307 D3 1.01630 0.00103 0.00000 0.03929 0.04165 1.05795 D4 1.11929 -0.00196 0.00000 -0.07444 -0.07916 1.04013 D5 3.14059 -0.00031 0.00000 -0.01441 -0.01547 3.12512 D6 -1.00500 -0.00063 0.00000 -0.02073 -0.02204 -1.02704 D7 -1.00500 -0.00063 0.00000 -0.02073 -0.02204 -1.02704 D8 1.01630 0.00103 0.00000 0.03929 0.04165 1.05795 D9 -3.12929 0.00071 0.00000 0.03297 0.03508 -3.09421 D10 -2.84474 0.00218 0.00000 0.08505 0.08822 -2.75652 D11 0.40982 -0.00055 0.00000 -0.02936 -0.02866 0.38116 D12 -0.71464 0.00176 0.00000 0.07664 0.07767 -0.63697 D13 2.53992 -0.00096 0.00000 -0.03777 -0.03921 2.50071 D14 1.32376 0.00231 0.00000 0.08192 0.08143 1.40519 D15 -1.70487 -0.00041 0.00000 -0.03249 -0.03545 -1.74032 D16 -2.84474 0.00218 0.00000 0.08505 0.08822 -2.75652 D17 0.40982 -0.00055 0.00000 -0.02936 -0.02866 0.38116 D18 1.32376 0.00231 0.00000 0.08192 0.08143 1.40519 D19 -1.70487 -0.00041 0.00000 -0.03249 -0.03545 -1.74032 D20 -0.71464 0.00176 0.00000 0.07664 0.07767 -0.63697 D21 2.53992 -0.00096 0.00000 -0.03777 -0.03921 2.50071 D22 -3.03462 -0.00353 0.00000 -0.12670 -0.12479 3.12378 D23 0.04061 0.00062 0.00000 -0.01568 -0.01382 0.02679 D24 -0.01040 -0.00064 0.00000 -0.00171 -0.00357 -0.01398 D25 3.06483 0.00350 0.00000 0.10931 0.10739 -3.11096 D26 -3.03462 -0.00353 0.00000 -0.12670 -0.12479 3.12378 D27 0.04061 0.00062 0.00000 -0.01568 -0.01382 0.02679 D28 -0.01040 -0.00064 0.00000 -0.00171 -0.00357 -0.01398 D29 3.06483 0.00350 0.00000 0.10931 0.10739 -3.11096 Item Value Threshold Converged? Maximum Force 0.005891 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.451428 0.001800 NO RMS Displacement 0.192195 0.001200 NO Predicted change in Energy=-3.157003D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154331 0.753036 -0.068616 2 6 0 2.442902 -0.731932 -0.095832 3 1 0 2.593763 1.263902 -0.912284 4 1 0 2.531825 1.241996 0.786665 5 1 0 2.039140 -1.256726 0.725544 6 1 0 2.030445 -1.206002 -0.973896 7 6 0 0.754017 0.825269 -0.056765 8 6 0 0.121510 1.894334 -0.450816 9 1 0 0.175478 -0.011800 0.278322 10 1 0 -0.937680 1.891418 -0.437430 11 1 0 0.626601 2.760732 -0.824868 12 6 0 3.842207 -0.805543 -0.043236 13 6 0 4.487457 -1.857224 -0.462593 14 1 0 4.409409 0.016062 0.345250 15 1 0 5.545707 -1.855591 -0.415936 16 1 0 3.994906 -2.706516 -0.888943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512992 0.000000 3 H 1.079749 2.161644 0.000000 4 H 1.055031 2.164048 1.700218 0.000000 5 H 2.164048 1.055031 3.056738 2.547565 0.000000 6 H 2.161644 1.079749 2.534077 3.056738 1.700218 7 C 1.402226 2.297550 2.075807 2.011377 2.568707 8 C 2.362414 3.523088 2.592765 2.786848 3.871732 9 H 2.149698 2.408276 2.982123 2.717129 2.285407 10 H 3.315490 4.292667 3.618059 3.735991 4.486065 11 H 2.633766 4.003642 2.473433 2.921211 4.531999 12 C 2.297550 1.402226 2.568357 2.568707 2.011377 13 C 3.523088 2.362414 3.678278 3.871732 2.786848 14 H 2.408276 2.149698 2.536743 2.285407 2.717129 15 H 4.292667 3.315490 4.323375 4.486065 3.735991 16 H 4.003642 2.633766 4.210458 4.531999 2.921211 6 7 8 9 10 6 H 0.000000 7 C 2.568357 0.000000 8 C 3.678278 1.303166 0.000000 9 H 2.536743 1.071296 2.041544 0.000000 10 H 4.323375 2.035539 1.059279 2.318116 0.000000 11 H 4.210458 2.086200 1.070363 3.017859 1.831063 12 C 2.075807 3.492370 4.615089 3.765412 5.502391 13 C 2.592765 4.615089 5.756373 4.748443 6.594321 14 H 2.982123 3.765412 4.748443 4.234552 5.720220 15 H 3.618059 5.502391 6.594321 5.720220 7.488314 16 H 2.473433 4.865120 6.030172 4.817886 6.758348 11 12 13 14 15 11 H 0.000000 12 C 4.865120 0.000000 13 C 6.030172 1.303166 0.000000 14 H 4.817886 1.071296 2.041544 0.000000 15 H 6.758348 2.035539 1.059279 2.318116 0.000000 16 H 6.421867 2.086200 1.070363 3.017859 1.831063 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 -0.259666 0.710535 -0.121834 2 6 0 0.259666 -0.710535 -0.121834 3 1 0 -0.878840 0.912703 0.739333 4 1 0 -0.856019 0.943267 -0.960457 5 1 0 0.856019 -0.943267 -0.960457 6 1 0 0.878840 -0.912703 0.739333 7 6 0 0.902048 1.495149 -0.154069 8 6 0 0.902048 2.733179 0.252777 9 1 0 1.821010 1.080175 -0.515983 10 1 0 1.810335 3.277407 0.222745 11 1 0 0.031817 3.210776 0.653119 12 6 0 -0.902048 -1.495149 -0.154069 13 6 0 -0.902048 -2.733179 0.252777 14 1 0 -1.821010 -1.080175 -0.515983 15 1 0 -1.810335 -3.277407 0.222745 16 1 0 -0.031817 -3.210776 0.653119 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5244571 1.5002603 1.4426611 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7493022746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000000 0.000000 -0.011472 Ang= -1.31 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.646845721 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.9974 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 0.013337608 -0.022628001 -0.007394287 2 6 -0.013114679 0.022932108 -0.006835007 3 1 0.000852393 -0.003319453 -0.005838636 4 1 0.015785112 0.000431586 0.023470787 5 1 -0.016511990 -0.001423153 0.022925154 6 1 -0.000671379 0.003566383 -0.005715345 7 6 -0.071777097 0.035583944 -0.006744939 8 6 -0.020034502 0.003680669 -0.005500282 9 1 0.001474423 -0.002416707 0.003517733 10 1 -0.012516824 0.008929960 -0.001621144 11 1 0.000020386 0.003003829 -0.000533462 12 6 0.071976895 -0.035311391 -0.006007930 13 6 0.020199360 -0.003455778 -0.005022463 14 1 -0.001585463 0.002265232 0.003569856 15 1 0.012567420 -0.008860939 -0.001608378 16 1 -0.000001662 -0.002978287 -0.000661657 ------------------------------------------------------------------- Cartesian Forces: Max 0.071976895 RMS 0.019113964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.105114348 RMS 0.024309350 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 8 10 9 ITU= 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00239 0.01194 0.02640 Eigenvalues --- 0.02681 0.02688 0.03640 0.04542 0.04705 Eigenvalues --- 0.04982 0.05239 0.05450 0.08124 0.08552 Eigenvalues --- 0.11851 0.11955 0.14222 0.14927 0.16000 Eigenvalues --- 0.16000 0.16000 0.16419 0.20240 0.21664 Eigenvalues --- 0.22000 0.24499 0.28519 0.28858 0.36356 Eigenvalues --- 0.37134 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37336 0.47461 Eigenvalues --- 0.53930 0.61691 RFO step: Lambda=-3.07840366D-03 EMin= 5.33757850D-06 Quartic linear search produced a step of -0.88885. Iteration 1 RMS(Cart)= 0.17903770 RMS(Int)= 0.00909566 Iteration 2 RMS(Cart)= 0.01027378 RMS(Int)= 0.00050508 Iteration 3 RMS(Cart)= 0.00007404 RMS(Int)= 0.00050069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050069 ClnCor: largest displacement from symmetrization is 9.84D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 0.03672 0.05600 -0.00070 0.05530 2.91444 R2 2.04043 0.00334 0.00987 0.00034 0.01020 2.05063 R3 1.99372 0.02488 0.05597 0.00435 0.06033 2.05405 R4 2.64982 0.10511 0.20648 0.00066 0.20714 2.85696 R5 1.99372 0.02488 0.05597 0.00435 0.06033 2.05405 R6 2.04043 0.00334 0.00987 0.00034 0.01020 2.05063 R7 2.64982 0.10511 0.20648 0.00066 0.20714 2.85696 R8 2.46263 0.03091 0.02164 0.00299 0.02463 2.48726 R9 2.02446 0.00219 0.00919 0.00447 0.01367 2.03812 R10 2.00175 0.01247 0.02538 -0.00268 0.02269 2.02444 R11 2.02269 0.00263 0.00791 0.00276 0.01068 2.03337 R12 2.46263 0.03091 0.02164 0.00299 0.02463 2.48726 R13 2.02446 0.00219 0.00919 0.00447 0.01367 2.03812 R14 2.00175 0.01247 0.02538 -0.00268 0.02269 2.02444 R15 2.02269 0.00263 0.00791 0.00276 0.01068 2.03337 A1 1.95271 -0.01935 -0.04497 -0.00667 -0.05150 1.90121 A2 1.98363 -0.02358 -0.08044 -0.00611 -0.08596 1.89767 A3 1.81438 0.05912 0.14439 0.00295 0.14768 1.96205 A4 1.84266 0.01299 0.01755 0.01518 0.03285 1.87551 A5 1.96996 -0.02000 -0.04836 -0.00179 -0.04990 1.92007 A6 1.90349 -0.01138 0.00597 -0.00440 0.00173 1.90522 A7 1.98363 -0.02358 -0.08044 -0.00611 -0.08596 1.89767 A8 1.95271 -0.01935 -0.04497 -0.00667 -0.05150 1.90121 A9 1.81438 0.05912 0.14439 0.00295 0.14768 1.96205 A10 1.84266 0.01299 0.01755 0.01518 0.03285 1.87551 A11 1.90349 -0.01138 0.00597 -0.00440 0.00173 1.90522 A12 1.96996 -0.02000 -0.04836 -0.00179 -0.04990 1.92007 A13 2.12281 0.02478 0.05457 -0.01527 0.03977 2.16258 A14 2.09635 -0.01551 -0.07688 -0.00823 -0.08463 2.01172 A15 2.06402 -0.00927 0.01750 0.02346 0.04140 2.10542 A16 2.07059 0.01111 0.05788 -0.00509 0.05429 2.12488 A17 2.14203 -0.00407 -0.01326 -0.00289 -0.01465 2.12738 A18 2.06973 -0.00695 -0.04544 0.00459 -0.03934 2.03039 A19 2.12281 0.02478 0.05457 -0.01527 0.03977 2.16258 A20 2.09635 -0.01551 -0.07688 -0.00823 -0.08463 2.01172 A21 2.06402 -0.00927 0.01750 0.02346 0.04140 2.10542 A22 2.07059 0.01111 0.05788 -0.00509 0.05429 2.12488 A23 2.14203 -0.00407 -0.01326 -0.00289 -0.01465 2.12738 A24 2.06973 -0.00695 -0.04544 0.00459 -0.03934 2.03039 D1 3.12512 0.00252 0.01375 -0.00158 0.01230 3.13742 D2 -1.07307 -0.01141 -0.04286 0.00899 -0.03379 -1.10687 D3 1.05795 -0.00887 -0.03702 0.00505 -0.03206 1.02589 D4 1.04013 0.01645 0.07036 -0.01214 0.05839 1.09852 D5 3.12512 0.00252 0.01375 -0.00158 0.01230 3.13742 D6 -1.02704 0.00506 0.01959 -0.00552 0.01403 -1.01301 D7 -1.02704 0.00506 0.01959 -0.00552 0.01403 -1.01301 D8 1.05795 -0.00887 -0.03702 0.00505 -0.03206 1.02589 D9 -3.09421 -0.00633 -0.03118 0.00111 -0.03032 -3.12454 D10 -2.75652 -0.00025 -0.07841 0.18211 0.10352 -2.65300 D11 0.38116 0.00021 0.02548 0.17145 0.19655 0.57771 D12 -0.63697 0.00345 -0.06903 0.17492 0.10601 -0.53096 D13 2.50071 0.00390 0.03485 0.16426 0.19904 2.69975 D14 1.40519 0.00012 -0.07238 0.18983 0.11780 1.52299 D15 -1.74032 0.00058 0.03151 0.17918 0.21084 -1.52948 D16 -2.75652 -0.00025 -0.07841 0.18211 0.10352 -2.65300 D17 0.38116 0.00021 0.02548 0.17145 0.19655 0.57771 D18 1.40519 0.00012 -0.07238 0.18983 0.11780 1.52299 D19 -1.74032 0.00058 0.03151 0.17918 0.21084 -1.52948 D20 -0.63697 0.00345 -0.06903 0.17492 0.10601 -0.53096 D21 2.50071 0.00390 0.03485 0.16426 0.19904 2.69975 D22 3.12378 0.00165 0.11092 -0.03154 0.07951 -3.07990 D23 0.02679 -0.00044 0.01229 0.05886 0.07133 0.09812 D24 -0.01398 0.00122 0.00318 -0.02101 -0.01801 -0.03199 D25 -3.11096 -0.00087 -0.09546 0.06939 -0.02620 -3.13716 D26 3.12378 0.00165 0.11092 -0.03154 0.07951 -3.07990 D27 0.02679 -0.00044 0.01229 0.05886 0.07133 0.09812 D28 -0.01398 0.00122 0.00318 -0.02101 -0.01801 -0.03199 D29 -3.11096 -0.00087 -0.09546 0.06939 -0.02620 -3.13716 Item Value Threshold Converged? Maximum Force 0.105114 0.000450 NO RMS Force 0.024309 0.000300 NO Maximum Displacement 0.438537 0.001800 NO RMS Displacement 0.182160 0.001200 NO Predicted change in Energy=-6.391523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086148 0.751082 -0.031624 2 6 0 2.509892 -0.731606 -0.056673 3 1 0 2.521776 1.256242 -0.887538 4 1 0 2.493162 1.215316 0.862970 5 1 0 2.075378 -1.233355 0.804092 6 1 0 2.101616 -1.199454 -0.946603 7 6 0 0.583978 0.921610 -0.039590 8 6 0 -0.033053 1.972416 -0.537049 9 1 0 0.030594 0.151675 0.474403 10 1 0 -1.096763 2.083331 -0.474767 11 1 0 0.498326 2.750336 -1.056932 12 6 0 4.011689 -0.902644 -0.024876 13 6 0 4.644697 -1.931655 -0.547201 14 1 0 4.548192 -0.155736 0.538609 15 1 0 5.706009 -2.045840 -0.456437 16 1 0 4.130377 -2.686303 -1.116220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542256 0.000000 3 H 1.085148 2.154534 0.000000 4 H 1.086955 2.153260 1.751220 0.000000 5 H 2.153260 1.086955 3.042857 2.484753 0.000000 6 H 2.154534 1.085148 2.492081 3.042857 1.751220 7 C 1.511839 2.538220 2.141507 2.132102 2.753171 8 C 2.497624 3.742869 2.676360 2.985803 4.064617 9 H 2.200149 2.684985 3.046463 2.710453 2.491614 10 H 3.478819 4.594196 3.734740 3.928174 4.764280 11 H 2.751263 4.143771 2.520984 3.165704 4.671220 12 C 2.538220 1.511839 2.761306 2.753171 2.132102 13 C 3.742869 2.497624 3.845167 4.064617 2.985803 14 H 2.684985 2.200149 2.852006 2.491614 2.710453 15 H 4.594196 3.478819 4.607487 4.764280 3.928174 16 H 4.143771 2.751263 4.264218 4.671220 3.165704 6 7 8 9 10 6 H 0.000000 7 C 2.761306 0.000000 8 C 3.845167 1.316201 0.000000 9 H 2.852006 1.078528 2.083791 0.000000 10 H 4.607487 2.088986 1.071289 2.429640 0.000000 11 H 4.264218 2.094411 1.076012 3.052343 1.824314 12 C 2.141507 3.882952 4.988810 4.148491 5.934200 13 C 2.676360 4.988810 6.092883 5.164676 7.006406 14 H 3.046463 4.148491 5.164676 4.528500 6.156774 15 H 3.734740 5.934200 7.006406 6.156774 7.957895 16 H 2.520984 5.172342 6.274811 5.233777 7.105200 11 12 13 14 15 11 H 0.000000 12 C 5.172342 0.000000 13 C 6.274811 1.316201 0.000000 14 H 5.233777 1.078528 2.083791 0.000000 15 H 7.105200 2.088986 1.071289 2.429640 0.000000 16 H 6.538528 2.094411 1.076012 3.052343 1.824314 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 -0.200366 0.744642 -0.166356 2 6 0 0.200366 -0.744642 -0.166356 3 1 0 -0.812825 0.944422 0.706873 4 1 0 -0.809996 0.942022 -1.044343 5 1 0 0.809996 -0.942022 -1.044343 6 1 0 0.812825 -0.944422 0.706873 7 6 0 0.999367 1.664511 -0.178275 8 6 0 0.999367 2.877859 0.331796 9 1 0 1.857394 1.294958 -0.717203 10 1 0 1.852321 3.521496 0.255246 11 1 0 0.156231 3.265529 0.876438 12 6 0 -0.999367 -1.664511 -0.178275 13 6 0 -0.999367 -2.877859 0.331796 14 1 0 -1.857394 -1.294958 -0.717203 15 1 0 -1.852321 -3.521496 0.255246 16 1 0 -0.156231 -3.265529 0.876438 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7157889 1.2993122 1.2713797 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8763406199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007164 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004316 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.688218116 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.001942019 -0.001328490 -0.003690136 2 6 -0.001826410 0.001486196 -0.003689021 3 1 -0.000225582 0.001170131 0.000790988 4 1 -0.000290756 -0.000188000 0.000706874 5 1 0.000268355 0.000157440 0.000723016 6 1 0.000201487 -0.001203000 0.000746961 7 6 0.002321426 0.004193312 0.006593726 8 6 -0.001163091 -0.003567226 -0.004588064 9 1 -0.001148727 0.001740518 -0.001529118 10 1 -0.001610357 0.000389517 -0.000049850 11 1 -0.000207986 -0.000106957 0.001808794 12 6 -0.002523942 -0.004469574 0.006332672 13 6 0.001303793 0.003759165 -0.004392837 14 1 0.001197208 -0.001674384 -0.001565348 15 1 0.001611388 -0.000388110 -0.000015995 16 1 0.000151176 0.000029459 0.001817337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593726 RMS 0.002381860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003738152 RMS 0.001293542 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 8 9 11 DE= -2.42D-03 DEPred=-6.39D-03 R= 3.79D-01 Trust test= 3.79D-01 RLast= 6.48D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00239 0.01286 0.02295 Eigenvalues --- 0.02681 0.02685 0.02739 0.03972 0.04053 Eigenvalues --- 0.05156 0.05333 0.05806 0.09146 0.09277 Eigenvalues --- 0.12743 0.12807 0.14120 0.14542 0.15959 Eigenvalues --- 0.16000 0.16000 0.16703 0.21345 0.21970 Eigenvalues --- 0.22010 0.24526 0.28519 0.28797 0.36328 Eigenvalues --- 0.37121 0.37172 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37298 0.53930 Eigenvalues --- 0.54435 0.62489 RFO step: Lambda=-1.99237574D-03 EMin= 7.53615602D-07 Quartic linear search produced a step of 0.43667. Iteration 1 RMS(Cart)= 0.16085921 RMS(Int)= 0.03120724 Iteration 2 RMS(Cart)= 0.05534441 RMS(Int)= 0.00148090 Iteration 3 RMS(Cart)= 0.00207351 RMS(Int)= 0.00019632 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00019631 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019631 ClnCor: largest displacement from symmetrization is 2.38D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91444 0.00232 -0.00336 0.00386 0.00050 2.91494 R2 2.05063 -0.00017 -0.00039 0.00004 -0.00035 2.05028 R3 2.05405 0.00039 -0.00116 0.00238 0.00123 2.05527 R4 2.85696 0.00208 -0.01099 -0.00897 -0.01995 2.83701 R5 2.05405 0.00039 -0.00116 0.00238 0.00123 2.05527 R6 2.05063 -0.00017 -0.00039 0.00004 -0.00035 2.05028 R7 2.85696 0.00208 -0.01099 -0.00897 -0.01995 2.83701 R8 2.48726 -0.00016 0.00012 -0.00194 -0.00182 2.48544 R9 2.03812 -0.00138 0.00145 -0.00045 0.00100 2.03912 R10 2.02444 0.00164 -0.00256 0.00249 -0.00007 2.02437 R11 2.03337 -0.00105 0.00078 -0.00114 -0.00037 2.03300 R12 2.48726 -0.00016 0.00012 -0.00194 -0.00182 2.48544 R13 2.03812 -0.00138 0.00145 -0.00045 0.00100 2.03912 R14 2.02444 0.00164 -0.00256 0.00249 -0.00007 2.02437 R15 2.03337 -0.00105 0.00078 -0.00114 -0.00037 2.03300 A1 1.90121 0.00041 -0.00039 0.00501 0.00461 1.90582 A2 1.89767 0.00027 0.00198 -0.00118 0.00073 1.89840 A3 1.96205 0.00016 -0.00645 -0.00020 -0.00668 1.95537 A4 1.87551 -0.00014 0.00572 -0.00130 0.00441 1.87993 A5 1.92007 -0.00026 0.00197 0.00038 0.00235 1.92242 A6 1.90522 -0.00045 -0.00218 -0.00279 -0.00500 1.90022 A7 1.89767 0.00027 0.00198 -0.00118 0.00073 1.89840 A8 1.90121 0.00041 -0.00039 0.00501 0.00461 1.90582 A9 1.96205 0.00016 -0.00645 -0.00020 -0.00668 1.95537 A10 1.87551 -0.00014 0.00572 -0.00130 0.00441 1.87993 A11 1.90522 -0.00045 -0.00218 -0.00279 -0.00500 1.90022 A12 1.92007 -0.00026 0.00197 0.00038 0.00235 1.92242 A13 2.16258 0.00334 -0.00944 0.00889 -0.00061 2.16197 A14 2.01172 0.00055 0.00081 -0.00686 -0.00611 2.00562 A15 2.10542 -0.00374 0.00948 -0.00392 0.00551 2.11092 A16 2.12488 0.00046 -0.00473 0.00558 0.00020 2.12508 A17 2.12738 -0.00035 0.00012 0.00074 0.00020 2.12758 A18 2.03039 -0.00007 0.00514 -0.00550 -0.00101 2.02938 A19 2.16258 0.00334 -0.00944 0.00889 -0.00061 2.16197 A20 2.01172 0.00055 0.00081 -0.00686 -0.00611 2.00562 A21 2.10542 -0.00374 0.00948 -0.00392 0.00551 2.11092 A22 2.12488 0.00046 -0.00473 0.00558 0.00020 2.12508 A23 2.12738 -0.00035 0.00012 0.00074 0.00020 2.12758 A24 2.03039 -0.00007 0.00514 -0.00550 -0.00101 2.02938 D1 3.13742 -0.00008 -0.00138 0.01251 0.01112 -3.13464 D2 -1.10687 0.00013 0.00630 0.01307 0.01938 -1.08748 D3 1.02589 0.00019 0.00419 0.01695 0.02115 1.04704 D4 1.09852 -0.00028 -0.00907 0.01194 0.00286 1.10138 D5 3.13742 -0.00008 -0.00138 0.01251 0.01112 -3.13464 D6 -1.01301 -0.00001 -0.00350 0.01639 0.01289 -1.00012 D7 -1.01301 -0.00001 -0.00350 0.01639 0.01289 -1.00012 D8 1.02589 0.00019 0.00419 0.01695 0.02115 1.04704 D9 -3.12454 0.00025 0.00208 0.02083 0.02292 -3.10162 D10 -2.65300 0.00165 0.08372 0.17044 0.25419 -2.39881 D11 0.57771 -0.00017 0.07331 0.19494 0.26828 0.84599 D12 -0.53096 0.00210 0.08020 0.17698 0.25719 -0.27378 D13 2.69975 0.00027 0.06979 0.20148 0.27127 2.97103 D14 1.52299 0.00150 0.08700 0.17397 0.26094 1.78393 D15 -1.52948 -0.00032 0.07659 0.19847 0.27503 -1.25445 D16 -2.65300 0.00165 0.08372 0.17044 0.25419 -2.39881 D17 0.57771 -0.00017 0.07331 0.19494 0.26828 0.84599 D18 1.52299 0.00150 0.08700 0.17397 0.26094 1.78393 D19 -1.52948 -0.00032 0.07659 0.19847 0.27503 -1.25445 D20 -0.53096 0.00210 0.08020 0.17698 0.25719 -0.27378 D21 2.69975 0.00027 0.06979 0.20148 0.27127 2.97103 D22 -3.07990 -0.00109 -0.01977 0.02149 0.00173 -3.07817 D23 0.09812 -0.00235 0.02511 -0.00643 0.01866 0.11678 D24 -0.03199 0.00106 -0.00942 -0.00435 -0.01376 -0.04574 D25 -3.13716 -0.00021 0.03546 -0.03227 0.00317 -3.13398 D26 -3.07990 -0.00109 -0.01977 0.02149 0.00173 -3.07817 D27 0.09812 -0.00235 0.02511 -0.00643 0.01866 0.11678 D28 -0.03199 0.00106 -0.00942 -0.00435 -0.01376 -0.04574 D29 -3.13716 -0.00021 0.03546 -0.03227 0.00317 -3.13398 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.654572 0.001800 NO RMS Displacement 0.210195 0.001200 NO Predicted change in Energy=-1.883707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109154 0.756146 0.040900 2 6 0 2.484630 -0.739748 0.014813 3 1 0 2.550133 1.249668 -0.818819 4 1 0 2.532795 1.207763 0.935021 5 1 0 2.033503 -1.228860 0.875124 6 1 0 2.071117 -1.195803 -0.878588 7 6 0 0.622299 0.963570 0.049861 8 6 0 0.004766 1.873591 -0.671507 9 1 0 0.085148 0.371763 0.774841 10 1 0 -1.052231 2.030753 -0.596415 11 1 0 0.523722 2.467328 -1.403316 12 6 0 3.970614 -0.948360 0.061457 13 6 0 4.611040 -1.827151 -0.678433 14 1 0 4.484405 -0.388419 0.827517 15 1 0 5.665273 -1.988085 -0.577063 16 1 0 4.115651 -2.388741 -1.450825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542518 0.000000 3 H 1.084963 2.158011 0.000000 4 H 1.087604 2.154507 1.754427 0.000000 5 H 2.154507 1.087604 3.046219 2.487973 0.000000 6 H 2.158011 1.084963 2.492661 3.046219 1.754427 7 C 1.501280 2.524044 2.133776 2.119701 2.734831 8 C 2.486897 3.667465 2.624857 3.068419 4.016596 9 H 2.187011 2.751474 3.063759 2.591434 2.523516 10 H 3.467730 4.534166 3.692775 3.984348 4.723586 11 H 2.743629 4.017659 2.435298 3.330271 4.597013 12 C 2.524044 1.501280 2.761156 2.734831 2.119701 13 C 3.667465 2.486897 3.705923 4.016596 3.068419 14 H 2.751474 2.187011 3.022443 2.523516 2.591434 15 H 4.534166 3.467730 4.499510 4.723586 3.984348 16 H 4.017659 2.743629 4.011022 4.597013 3.330271 6 7 8 9 10 6 H 0.000000 7 C 2.761156 0.000000 8 C 3.705923 1.315241 0.000000 9 H 3.022443 1.079056 2.086593 0.000000 10 H 4.499510 2.088206 1.071252 2.434384 0.000000 11 H 4.011022 2.093497 1.075818 3.054195 1.823544 12 C 2.133776 3.855752 4.922255 4.165151 5.876809 13 C 2.624857 4.922255 5.908748 5.237454 6.852941 14 H 3.063759 4.165151 5.237454 4.464763 6.207602 15 H 3.692775 5.876809 6.852941 6.207602 7.827918 16 H 2.435298 5.068880 5.972787 5.368325 6.853389 11 12 13 14 15 11 H 0.000000 12 C 5.068880 0.000000 13 C 5.972787 1.315241 0.000000 14 H 5.368325 1.079056 2.086593 0.000000 15 H 6.853389 2.088206 1.071252 2.434384 0.000000 16 H 6.040332 2.093497 1.075818 3.054195 1.823544 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 -0.276768 0.719889 -0.232503 2 6 0 0.276768 -0.719889 -0.232503 3 1 0 -0.899562 0.862629 0.644365 4 1 0 -0.905312 0.853179 -1.110027 5 1 0 0.905312 -0.853179 -1.110027 6 1 0 0.899562 -0.862629 0.644365 7 6 0 0.819788 1.744893 -0.260315 8 6 0 0.819788 2.838358 0.470570 9 1 0 1.581120 1.575940 -1.006096 10 1 0 1.592019 3.575549 0.382309 11 1 0 0.072399 3.019298 1.222935 12 6 0 -0.819788 -1.744893 -0.260315 13 6 0 -0.819788 -2.838358 0.470570 14 1 0 -1.581120 -1.575940 -1.006096 15 1 0 -1.592019 -3.575549 0.382309 16 1 0 -0.072399 -3.019298 1.222935 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2354416 1.3351601 1.3328947 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9114824907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 0.000000 0.000000 -0.035033 Ang= -4.02 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.690099497 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.003232167 -0.002020950 -0.002974770 2 6 -0.003138788 0.002148332 -0.002985478 3 1 0.000195165 0.000533553 0.000977282 4 1 0.000407849 -0.000171364 0.000195942 5 1 -0.000413899 0.000163111 0.000190216 6 1 -0.000225312 -0.000574679 0.000947009 7 6 0.000436961 0.007365739 0.007272026 8 6 -0.003463314 -0.004843613 -0.005113808 9 1 -0.001733071 0.001112840 -0.002703555 10 1 -0.001729703 0.000552944 -0.000049623 11 1 0.000172048 0.000867438 0.002430215 12 6 -0.000659517 -0.007669338 0.006933520 13 6 0.003618496 0.005055303 -0.004791300 14 1 0.001817618 -0.000997505 -0.002693029 15 1 0.001730778 -0.000551477 -0.000019012 16 1 -0.000247478 -0.000970335 0.002384366 ------------------------------------------------------------------- Cartesian Forces: Max 0.007669338 RMS 0.002995588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965803 RMS 0.002029347 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 11 12 DE= -1.88D-03 DEPred=-1.88D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-01 DXNew= 7.1352D-01 2.7573D+00 Trust test= 9.99D-01 RLast= 9.19D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00190 0.00237 0.00242 0.01298 Eigenvalues --- 0.02681 0.02690 0.02697 0.04018 0.04048 Eigenvalues --- 0.05132 0.05342 0.05731 0.09088 0.09144 Eigenvalues --- 0.12698 0.12721 0.13052 0.14444 0.15945 Eigenvalues --- 0.16000 0.16000 0.16372 0.19707 0.21971 Eigenvalues --- 0.22013 0.24536 0.28519 0.28843 0.36436 Eigenvalues --- 0.36946 0.37160 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37287 0.52553 Eigenvalues --- 0.53930 0.64357 RFO step: Lambda=-6.82906968D-03 EMin= 1.57252594D-05 Quartic linear search produced a step of 0.45244. Iteration 1 RMS(Cart)= 0.12062004 RMS(Int)= 0.04782308 Iteration 2 RMS(Cart)= 0.07717021 RMS(Int)= 0.00665208 Iteration 3 RMS(Cart)= 0.00505479 RMS(Int)= 0.00618872 Iteration 4 RMS(Cart)= 0.00002754 RMS(Int)= 0.00618871 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00618871 ClnCor: largest displacement from symmetrization is 5.08D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91494 0.00390 0.00022 0.01123 0.01145 2.92639 R2 2.05028 -0.00045 -0.00016 -0.00480 -0.00495 2.04533 R3 2.05527 0.00025 0.00055 -0.00923 -0.00868 2.04660 R4 2.83701 0.00697 -0.00903 -0.03998 -0.04901 2.78800 R5 2.05527 0.00025 0.00055 -0.00923 -0.00868 2.04660 R6 2.05028 -0.00045 -0.00016 -0.00480 -0.00495 2.04533 R7 2.83701 0.00697 -0.00903 -0.03998 -0.04901 2.78800 R8 2.48544 0.00149 -0.00082 0.00682 0.00600 2.49145 R9 2.03912 -0.00156 0.00045 -0.01336 -0.01291 2.02621 R10 2.02437 0.00178 -0.00003 0.01068 0.01065 2.03502 R11 2.03300 -0.00109 -0.00017 -0.01086 -0.01102 2.02198 R12 2.48544 0.00149 -0.00082 0.00682 0.00600 2.49145 R13 2.03912 -0.00156 0.00045 -0.01336 -0.01291 2.02621 R14 2.02437 0.00178 -0.00003 0.01068 0.01065 2.03502 R15 2.03300 -0.00109 -0.00017 -0.01086 -0.01102 2.02198 A1 1.90582 -0.00036 0.00209 0.02454 0.02625 1.93207 A2 1.89840 -0.00038 0.00033 0.02498 0.02479 1.92320 A3 1.95537 0.00145 -0.00302 -0.04451 -0.04742 1.90795 A4 1.87993 -0.00011 0.00200 -0.00079 0.00063 1.88056 A5 1.92242 -0.00033 0.00106 -0.00036 0.00105 1.92347 A6 1.90022 -0.00032 -0.00226 -0.00206 -0.00405 1.89617 A7 1.89840 -0.00038 0.00033 0.02498 0.02479 1.92320 A8 1.90582 -0.00036 0.00209 0.02454 0.02625 1.93207 A9 1.95537 0.00145 -0.00302 -0.04451 -0.04742 1.90795 A10 1.87993 -0.00011 0.00200 -0.00079 0.00063 1.88056 A11 1.90022 -0.00032 -0.00226 -0.00206 -0.00405 1.89617 A12 1.92242 -0.00033 0.00106 -0.00036 0.00105 1.92347 A13 2.16197 0.00448 -0.00028 0.05210 0.03378 2.19575 A14 2.00562 0.00067 -0.00276 0.04919 0.02636 2.03198 A15 2.11092 -0.00491 0.00249 -0.06815 -0.08242 2.02850 A16 2.12508 0.00067 0.00009 -0.00971 -0.00990 2.11519 A17 2.12758 -0.00057 0.00009 0.00644 0.00625 2.13383 A18 2.02938 -0.00001 -0.00046 0.00550 0.00476 2.03414 A19 2.16197 0.00448 -0.00028 0.05210 0.03378 2.19575 A20 2.00562 0.00067 -0.00276 0.04919 0.02636 2.03198 A21 2.11092 -0.00491 0.00249 -0.06815 -0.08242 2.02850 A22 2.12508 0.00067 0.00009 -0.00971 -0.00990 2.11519 A23 2.12758 -0.00057 0.00009 0.00644 0.00625 2.13383 A24 2.02938 -0.00001 -0.00046 0.00550 0.00476 2.03414 D1 -3.13464 0.00002 0.00503 0.00223 0.00727 -3.12738 D2 -1.08748 -0.00054 0.00877 0.02924 0.03859 -1.04889 D3 1.04704 -0.00024 0.00957 0.01622 0.02608 1.07312 D4 1.10138 0.00057 0.00129 -0.02477 -0.02406 1.07732 D5 -3.13464 0.00002 0.00503 0.00223 0.00727 -3.12738 D6 -1.00012 0.00031 0.00583 -0.01079 -0.00525 -1.00537 D7 -1.00012 0.00031 0.00583 -0.01079 -0.00525 -1.00537 D8 1.04704 -0.00024 0.00957 0.01622 0.02608 1.07312 D9 -3.10162 0.00005 0.01037 0.00320 0.01357 -3.08805 D10 -2.39881 0.00171 0.11501 0.23081 0.34945 -2.04936 D11 0.84599 -0.00061 0.12138 -0.12948 -0.01163 0.83436 D12 -0.27378 0.00200 0.11636 0.23153 0.35162 0.07784 D13 2.97103 -0.00031 0.12273 -0.12876 -0.00947 2.96156 D14 1.78393 0.00148 0.11806 0.22913 0.35058 2.13451 D15 -1.25445 -0.00083 0.12443 -0.13116 -0.01050 -1.26496 D16 -2.39881 0.00171 0.11501 0.23081 0.34945 -2.04936 D17 0.84599 -0.00061 0.12138 -0.12948 -0.01163 0.83436 D18 1.78393 0.00148 0.11806 0.22913 0.35058 2.13451 D19 -1.25445 -0.00083 0.12443 -0.13116 -0.01050 -1.26496 D20 -0.27378 0.00200 0.11636 0.23153 0.35162 0.07784 D21 2.97103 -0.00031 0.12273 -0.12876 -0.00947 2.96156 D22 -3.07817 -0.00134 0.00078 -0.25764 -0.24954 2.95547 D23 0.11678 -0.00341 0.00844 -0.30974 -0.29399 -0.17721 D24 -0.04574 0.00147 -0.00622 0.13059 0.11705 0.07130 D25 -3.13398 -0.00061 0.00144 0.07848 0.07260 -3.06138 D26 -3.07817 -0.00134 0.00078 -0.25764 -0.24954 2.95547 D27 0.11678 -0.00341 0.00844 -0.30974 -0.29399 -0.17721 D28 -0.04574 0.00147 -0.00622 0.13059 0.11705 0.07130 D29 -3.13398 -0.00061 0.00144 0.07848 0.07260 -3.06138 Item Value Threshold Converged? Maximum Force 0.006966 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.486415 0.001800 NO RMS Displacement 0.193683 0.001200 NO Predicted change in Energy=-6.625733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197771 0.774244 0.132042 2 6 0 2.393215 -0.761663 0.102279 3 1 0 2.666073 1.236219 -0.727454 4 1 0 2.654122 1.191976 1.020951 5 1 0 1.909534 -1.216677 0.957808 6 1 0 1.952364 -1.186190 -0.790407 7 6 0 0.755109 1.082332 0.153308 8 6 0 0.093430 1.741926 -0.776929 9 1 0 0.161468 0.538577 0.861536 10 1 0 -0.982755 1.780772 -0.774341 11 1 0 0.588635 2.256881 -1.573460 12 6 0 3.834710 -1.071344 0.155527 13 6 0 4.525633 -1.691044 -0.780860 14 1 0 4.405520 -0.558733 0.904576 15 1 0 5.601235 -1.730685 -0.746237 16 1 0 4.055956 -2.171175 -1.613773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548579 0.000000 3 H 1.082341 2.180468 0.000000 4 H 1.083012 2.174566 1.749005 0.000000 5 H 2.174566 1.083012 3.070693 2.521906 0.000000 6 H 2.180468 1.082341 2.526145 3.070693 1.749005 7 C 1.475345 2.467046 2.109788 2.090712 2.695433 8 C 2.488150 3.511407 2.622343 3.176785 3.880835 9 H 2.175829 2.692172 3.047071 2.581796 2.479097 10 H 3.456931 4.316203 3.689537 4.098369 4.511139 11 H 2.774215 3.895667 2.464392 3.482991 4.496409 12 C 2.467046 1.475345 2.733169 2.695433 2.090712 13 C 3.511407 2.488150 3.468383 3.880835 3.176785 14 H 2.692172 2.175829 2.985138 2.479097 2.581796 15 H 4.316203 3.456931 4.173493 4.511139 4.098369 16 H 3.895667 2.774215 3.785191 4.496409 3.482991 6 7 8 9 10 6 H 0.000000 7 C 2.733169 0.000000 8 C 3.468383 1.318417 0.000000 9 H 2.985138 1.072226 2.034023 0.000000 10 H 4.173493 2.090100 1.076889 2.351252 0.000000 11 H 3.785191 2.094995 1.069985 3.010689 1.826072 12 C 2.109788 3.757960 4.772959 4.072223 5.675137 13 C 2.622343 4.772959 5.606222 5.168618 6.511212 14 H 3.047071 4.072223 5.168618 4.383825 6.109464 15 H 3.689537 5.675137 6.511212 6.109464 7.461906 16 H 2.464392 4.960189 5.631543 5.351350 6.458416 11 12 13 14 15 11 H 0.000000 12 C 4.960189 0.000000 13 C 5.631543 1.318417 0.000000 14 H 5.351350 1.072226 2.034023 0.000000 15 H 6.458416 2.090100 1.076889 2.351252 0.000000 16 H 5.624199 2.094995 1.069985 3.010689 1.826072 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 -0.436865 0.639276 -0.303541 2 6 0 0.436865 -0.639276 -0.303541 3 1 0 -1.071292 0.669094 0.572858 4 1 0 -1.078275 0.653701 -1.176066 5 1 0 1.078275 -0.653701 -1.176066 6 1 0 1.071292 -0.669094 0.572858 7 6 0 0.436865 1.827489 -0.340811 8 6 0 0.518052 2.754824 0.592829 9 1 0 1.223190 1.818870 -1.069705 10 1 0 1.296891 3.498297 0.574216 11 1 0 -0.173275 2.806756 1.407837 12 6 0 -0.436865 -1.827489 -0.340811 13 6 0 -0.518052 -2.754824 0.592829 14 1 0 -1.223190 -1.818870 -1.069705 15 1 0 -1.296891 -3.498297 0.574216 16 1 0 0.173275 -2.806756 1.407837 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6030072 1.4530624 1.4220333 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3907055776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.84D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998043 0.000000 0.000000 -0.062525 Ang= -7.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.684995850 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0009 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 0.003934221 0.004006829 0.004770990 2 6 -0.004078997 -0.004204325 0.004469961 3 1 0.002367740 -0.002218985 -0.000780600 4 1 0.006057494 -0.003153989 0.002598804 5 1 -0.006138006 0.003044158 0.002540204 6 1 -0.002343621 0.002251886 -0.000758862 7 6 -0.028968969 -0.007316824 -0.018661745 8 6 -0.001503930 0.002142619 0.004011136 9 1 0.001843365 0.001770047 0.010136430 10 1 0.002707831 0.003094429 0.001061446 11 1 0.001555964 0.000993953 -0.003339135 12 6 0.029534194 0.008087871 -0.017415957 13 6 0.001379031 -0.002313000 0.003961078 14 1 -0.002158666 -0.002200163 0.009988880 15 1 -0.002737668 -0.003135131 0.000842995 16 1 -0.001449981 -0.000849377 -0.003425624 ------------------------------------------------------------------- Cartesian Forces: Max 0.029534194 RMS 0.007970363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023870951 RMS 0.005312803 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 5.10D-03 DEPred=-6.63D-03 R=-7.70D-01 Trust test=-7.70D-01 RLast= 1.05D+00 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00237 0.00237 0.01310 0.02153 Eigenvalues --- 0.02681 0.02682 0.02685 0.03695 0.04279 Eigenvalues --- 0.04533 0.05155 0.05318 0.08755 0.09244 Eigenvalues --- 0.10844 0.12409 0.12528 0.14422 0.15716 Eigenvalues --- 0.15832 0.16000 0.16000 0.18724 0.21904 Eigenvalues --- 0.22084 0.24351 0.28519 0.29009 0.34968 Eigenvalues --- 0.36438 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37299 0.41449 Eigenvalues --- 0.53930 0.61236 RFO step: Lambda=-2.31403674D-03 EMin= 1.02026305D-03 Quartic linear search produced a step of -0.71445. Iteration 1 RMS(Cart)= 0.12265440 RMS(Int)= 0.00555828 Iteration 2 RMS(Cart)= 0.00926275 RMS(Int)= 0.00150820 Iteration 3 RMS(Cart)= 0.00002154 RMS(Int)= 0.00150804 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150804 ClnCor: largest displacement from symmetrization is 2.26D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92639 0.00084 -0.00818 0.02031 0.01213 2.93852 R2 2.04533 0.00070 0.00354 -0.00106 0.00248 2.04780 R3 2.04660 0.00347 0.00620 0.00315 0.00935 2.05595 R4 2.78800 0.02387 0.03502 0.03287 0.06788 2.85588 R5 2.04660 0.00347 0.00620 0.00315 0.00935 2.05595 R6 2.04533 0.00070 0.00354 -0.00106 0.00248 2.04780 R7 2.78800 0.02387 0.03502 0.03287 0.06788 2.85588 R8 2.49145 0.00051 -0.00429 -0.00083 -0.00512 2.48632 R9 2.02621 0.00478 0.00922 -0.00366 0.00556 2.03177 R10 2.03502 -0.00259 -0.00761 0.00754 -0.00007 2.03495 R11 2.02198 0.00368 0.00787 -0.00310 0.00478 2.02676 R12 2.49145 0.00051 -0.00429 -0.00083 -0.00512 2.48632 R13 2.02621 0.00478 0.00922 -0.00366 0.00556 2.03177 R14 2.03502 -0.00259 -0.00761 0.00754 -0.00007 2.03495 R15 2.02198 0.00368 0.00787 -0.00310 0.00478 2.02676 A1 1.93207 -0.00467 -0.01876 -0.00144 -0.02041 1.91166 A2 1.92320 -0.00576 -0.01771 -0.00474 -0.02253 1.90067 A3 1.90795 0.00791 0.03388 0.00304 0.03685 1.94480 A4 1.88056 0.00162 -0.00045 -0.01077 -0.01134 1.86922 A5 1.92347 -0.00118 -0.00075 0.00917 0.00837 1.93183 A6 1.89617 0.00203 0.00289 0.00472 0.00766 1.90383 A7 1.92320 -0.00576 -0.01771 -0.00474 -0.02253 1.90067 A8 1.93207 -0.00467 -0.01876 -0.00144 -0.02041 1.91166 A9 1.90795 0.00791 0.03388 0.00304 0.03685 1.94480 A10 1.88056 0.00162 -0.00045 -0.01077 -0.01134 1.86922 A11 1.89617 0.00203 0.00289 0.00472 0.00766 1.90383 A12 1.92347 -0.00118 -0.00075 0.00917 0.00837 1.93183 A13 2.19575 -0.00124 -0.02414 0.02836 0.00678 2.20253 A14 2.03198 -0.00293 -0.01883 0.00922 -0.00710 2.02488 A15 2.02850 0.00547 0.05888 -0.03430 0.02719 2.05569 A16 2.11519 0.00116 0.00707 0.00610 0.01315 2.12833 A17 2.13383 -0.00045 -0.00446 -0.00035 -0.00484 2.12899 A18 2.03414 -0.00070 -0.00340 -0.00524 -0.00866 2.02548 A19 2.19575 -0.00124 -0.02414 0.02836 0.00678 2.20253 A20 2.03198 -0.00293 -0.01883 0.00922 -0.00710 2.02488 A21 2.02850 0.00547 0.05888 -0.03430 0.02719 2.05569 A22 2.11519 0.00116 0.00707 0.00610 0.01315 2.12833 A23 2.13383 -0.00045 -0.00446 -0.00035 -0.00484 2.12899 A24 2.03414 -0.00070 -0.00340 -0.00524 -0.00866 2.02548 D1 -3.12738 0.00097 -0.00519 0.01497 0.00977 -3.11761 D2 -1.04889 -0.00364 -0.02757 -0.00233 -0.02982 -1.07871 D3 1.07312 -0.00290 -0.01863 0.01019 -0.00839 1.06473 D4 1.07732 0.00559 0.01719 0.03228 0.04937 1.12668 D5 -3.12738 0.00097 -0.00519 0.01497 0.00977 -3.11761 D6 -1.00537 0.00171 0.00375 0.02749 0.03120 -0.97416 D7 -1.00537 0.00171 0.00375 0.02749 0.03120 -0.97416 D8 1.07312 -0.00290 -0.01863 0.01019 -0.00839 1.06473 D9 -3.08805 -0.00217 -0.00970 0.02271 0.01304 -3.07501 D10 -2.04936 -0.00263 -0.24967 0.09972 -0.15198 -2.20133 D11 0.83436 0.00420 0.00831 0.10988 0.12013 0.95449 D12 0.07784 -0.00405 -0.25122 0.10579 -0.14734 -0.06949 D13 2.96156 0.00279 0.00676 0.11595 0.12477 3.08633 D14 2.13451 -0.00156 -0.25047 0.10083 -0.15165 1.98286 D15 -1.26496 0.00527 0.00750 0.11099 0.12046 -1.14450 D16 -2.04936 -0.00263 -0.24967 0.09972 -0.15198 -2.20133 D17 0.83436 0.00420 0.00831 0.10988 0.12013 0.95449 D18 2.13451 -0.00156 -0.25047 0.10083 -0.15165 1.98286 D19 -1.26496 0.00527 0.00750 0.11099 0.12046 -1.14450 D20 0.07784 -0.00405 -0.25122 0.10579 -0.14734 -0.06949 D21 2.96156 0.00279 0.00676 0.11595 0.12477 3.08633 D22 2.95547 0.00568 0.17829 0.02312 0.19850 -3.12922 D23 -0.17721 0.00370 0.21004 -0.04858 0.15855 -0.01866 D24 0.07130 -0.00004 -0.08362 0.00733 -0.07338 -0.00208 D25 -3.06138 -0.00202 -0.05187 -0.06437 -0.11333 3.10848 D26 2.95547 0.00568 0.17829 0.02312 0.19850 -3.12922 D27 -0.17721 0.00370 0.21004 -0.04858 0.15855 -0.01866 D28 0.07130 -0.00004 -0.08362 0.00733 -0.07338 -0.00208 D29 -3.06138 -0.00202 -0.05187 -0.06437 -0.11333 3.10848 Item Value Threshold Converged? Maximum Force 0.023871 0.000450 NO RMS Force 0.005313 0.000300 NO Maximum Displacement 0.350212 0.001800 NO RMS Displacement 0.118016 0.001200 NO Predicted change in Energy=-2.222018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146347 0.770349 0.069523 2 6 0 2.446569 -0.755136 0.041624 3 1 0 2.604719 1.245549 -0.789766 4 1 0 2.603928 1.203414 0.956501 5 1 0 1.961729 -1.225385 0.894532 6 1 0 2.015645 -1.192892 -0.851109 7 6 0 0.659628 1.040040 0.098837 8 6 0 -0.007455 1.807391 -0.736183 9 1 0 0.109283 0.562955 0.889718 10 1 0 -1.069409 1.960664 -0.644701 11 1 0 0.478461 2.339096 -1.530828 12 6 0 3.931821 -1.026828 0.105929 13 6 0 4.625236 -1.758257 -0.739807 14 1 0 4.456813 -0.584328 0.933311 15 1 0 5.683908 -1.916009 -0.621750 16 1 0 4.164796 -2.255210 -1.571264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554997 0.000000 3 H 1.083651 2.172317 0.000000 4 H 1.087960 2.167413 1.746776 0.000000 5 H 2.167413 1.087960 3.058728 2.513031 0.000000 6 H 2.172317 1.083651 2.509336 3.058728 1.746776 7 C 1.511267 2.533592 2.148309 2.131334 2.731438 8 C 2.522594 3.632321 2.672450 3.170061 3.966692 9 H 2.205756 2.814166 3.084446 2.576413 2.574827 10 H 3.502578 4.495410 3.745885 4.078074 4.659179 11 H 2.793553 3.990029 2.503197 3.463264 4.559384 12 C 2.533592 1.511267 2.779778 2.731438 2.131334 13 C 3.632321 2.522594 3.620474 3.966692 3.170061 14 H 2.814166 2.205756 3.122129 2.574827 2.576413 15 H 4.495410 3.502578 4.416456 4.659179 4.078074 16 H 3.990029 2.793553 3.911508 4.559384 3.463264 6 7 8 9 10 6 H 0.000000 7 C 2.779778 0.000000 8 C 3.620474 1.315706 0.000000 9 H 3.122129 1.075167 2.050805 0.000000 10 H 4.416456 2.095224 1.076852 2.386912 0.000000 11 H 3.911508 2.091931 1.072514 3.024899 1.823275 12 C 2.148309 3.870303 4.925428 4.213494 5.873744 13 C 2.672450 4.925428 5.845997 5.332655 6.802088 14 H 3.084446 4.213494 5.332655 4.496573 6.285398 15 H 3.745885 5.873744 6.802088 6.285398 7.786939 16 H 2.503197 5.092555 5.883006 5.517760 6.784469 11 12 13 14 15 11 H 0.000000 12 C 5.092555 0.000000 13 C 5.883006 1.315706 0.000000 14 H 5.517760 1.075167 2.050805 0.000000 15 H 6.784469 2.095224 1.076852 2.386912 0.000000 16 H 5.890531 2.091931 1.072514 3.024899 1.823275 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 -0.401645 0.665722 -0.257747 2 6 0 0.401645 -0.665722 -0.257747 3 1 0 -1.037903 0.704946 0.618572 4 1 0 -1.054336 0.683524 -1.127996 5 1 0 1.054336 -0.683524 -1.127996 6 1 0 1.037903 -0.704946 0.618572 7 6 0 0.517009 1.864809 -0.304573 8 6 0 0.517009 2.876912 0.536100 9 1 0 1.224395 1.885643 -1.113988 10 1 0 1.197812 3.704639 0.431294 11 1 0 -0.179278 2.939804 1.349437 12 6 0 -0.517009 -1.864809 -0.304573 13 6 0 -0.517009 -2.876912 0.536100 14 1 0 -1.224395 -1.885643 -1.113988 15 1 0 -1.197812 -3.704639 0.431294 16 1 0 0.179278 -2.939804 1.349437 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0054680 1.3512009 1.3329701 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2305132944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998052 0.000000 0.000000 -0.062382 Ang= -7.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000046 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.691702311 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.001935691 -0.000697419 0.000189758 2 6 0.001928334 0.000687381 0.000279891 3 1 -0.000861526 -0.000457784 -0.000849585 4 1 -0.000221041 -0.001362988 0.000340253 5 1 0.000209367 0.001347062 0.000404915 6 1 0.000887399 0.000493079 -0.000801864 7 6 -0.002803486 0.001146609 0.001120877 8 6 0.000367751 0.002648736 -0.000814232 9 1 0.001806248 -0.002967732 0.002149371 10 1 0.002575530 -0.001123079 0.000108340 11 1 0.000648415 -0.000358265 -0.002319211 12 6 0.002767781 -0.001195315 0.001158110 13 6 -0.000340303 -0.002611293 -0.000937742 14 1 -0.001874648 0.002874424 0.002216561 15 1 -0.002578410 0.001119150 0.000075515 16 1 -0.000575718 0.000457434 -0.002320957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967732 RMS 0.001537498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005875544 RMS 0.001684011 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 12 14 DE= -1.60D-03 DEPred=-2.22D-03 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 6.0000D-01 1.8507D+00 Trust test= 7.21D-01 RLast= 6.17D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00237 0.00238 0.01233 0.01677 Eigenvalues --- 0.02681 0.02684 0.02801 0.04047 0.04166 Eigenvalues --- 0.05019 0.05242 0.05341 0.09013 0.09463 Eigenvalues --- 0.12650 0.12743 0.14274 0.14500 0.15999 Eigenvalues --- 0.16000 0.16000 0.16432 0.20511 0.21932 Eigenvalues --- 0.22000 0.24556 0.28519 0.29053 0.36107 Eigenvalues --- 0.36752 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37334 0.41083 Eigenvalues --- 0.53930 0.60979 RFO step: Lambda=-1.85073299D-03 EMin= 8.07467653D-04 Quartic linear search produced a step of -0.19676. Iteration 1 RMS(Cart)= 0.15153908 RMS(Int)= 0.00879218 Iteration 2 RMS(Cart)= 0.01293725 RMS(Int)= 0.00040111 Iteration 3 RMS(Cart)= 0.00006698 RMS(Int)= 0.00039765 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039765 ClnCor: largest displacement from symmetrization is 6.05D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93852 -0.00303 -0.00464 -0.01085 -0.01549 2.92303 R2 2.04780 0.00011 0.00049 -0.00138 -0.00089 2.04691 R3 2.05595 -0.00036 -0.00013 -0.00213 -0.00226 2.05368 R4 2.85588 -0.00266 -0.00371 -0.01539 -0.01911 2.83677 R5 2.05595 -0.00036 -0.00013 -0.00213 -0.00226 2.05368 R6 2.04780 0.00011 0.00049 -0.00138 -0.00089 2.04691 R7 2.85588 -0.00266 -0.00371 -0.01539 -0.01911 2.83677 R8 2.48632 0.00078 -0.00017 0.00245 0.00228 2.48860 R9 2.03177 0.00197 0.00145 0.00516 0.00660 2.03837 R10 2.03495 -0.00269 -0.00208 -0.00766 -0.00974 2.02521 R11 2.02676 0.00183 0.00123 0.00385 0.00508 2.03184 R12 2.48632 0.00078 -0.00017 0.00245 0.00228 2.48860 R13 2.03177 0.00197 0.00145 0.00516 0.00660 2.03837 R14 2.03495 -0.00269 -0.00208 -0.00766 -0.00974 2.02521 R15 2.02676 0.00183 0.00123 0.00385 0.00508 2.03184 A1 1.91166 -0.00059 -0.00115 -0.00809 -0.00932 1.90234 A2 1.90067 -0.00081 -0.00045 -0.00457 -0.00500 1.89567 A3 1.94480 0.00108 0.00208 -0.00538 -0.00335 1.94145 A4 1.86922 0.00089 0.00211 0.01400 0.01611 1.88534 A5 1.93183 -0.00080 -0.00185 -0.00600 -0.00795 1.92388 A6 1.90383 0.00023 -0.00071 0.01093 0.01023 1.91405 A7 1.90067 -0.00081 -0.00045 -0.00457 -0.00500 1.89567 A8 1.91166 -0.00059 -0.00115 -0.00809 -0.00932 1.90234 A9 1.94480 0.00108 0.00208 -0.00538 -0.00335 1.94145 A10 1.86922 0.00089 0.00211 0.01400 0.01611 1.88534 A11 1.90383 0.00023 -0.00071 0.01093 0.01023 1.91405 A12 1.93183 -0.00080 -0.00185 -0.00600 -0.00795 1.92388 A13 2.20253 -0.00464 -0.00798 -0.01906 -0.02744 2.17510 A14 2.02488 -0.00123 -0.00379 -0.01172 -0.01586 2.00902 A15 2.05569 0.00588 0.01087 0.03177 0.04218 2.09787 A16 2.12833 -0.00093 -0.00064 -0.00472 -0.00541 2.12293 A17 2.12899 0.00044 -0.00028 -0.00165 -0.00198 2.12701 A18 2.02548 0.00053 0.00077 0.00701 0.00772 2.03320 A19 2.20253 -0.00464 -0.00798 -0.01906 -0.02744 2.17510 A20 2.02488 -0.00123 -0.00379 -0.01172 -0.01586 2.00902 A21 2.05569 0.00588 0.01087 0.03177 0.04218 2.09787 A22 2.12833 -0.00093 -0.00064 -0.00472 -0.00541 2.12293 A23 2.12899 0.00044 -0.00028 -0.00165 -0.00198 2.12701 A24 2.02548 0.00053 0.00077 0.00701 0.00772 2.03320 D1 -3.11761 0.00036 -0.00335 0.00645 0.00308 -3.11453 D2 -1.07871 0.00063 -0.00173 0.01610 0.01433 -1.06438 D3 1.06473 -0.00007 -0.00348 -0.00077 -0.00426 1.06047 D4 1.12668 0.00008 -0.00498 -0.00320 -0.00818 1.11851 D5 -3.11761 0.00036 -0.00335 0.00645 0.00308 -3.11453 D6 -0.97416 -0.00034 -0.00511 -0.01043 -0.01551 -0.98968 D7 -0.97416 -0.00034 -0.00511 -0.01043 -0.01551 -0.98968 D8 1.06473 -0.00007 -0.00348 -0.00077 -0.00426 1.06047 D9 -3.07501 -0.00077 -0.00524 -0.01765 -0.02285 -3.09786 D10 -2.20133 0.00078 -0.03886 0.22766 0.18820 -2.01314 D11 0.95449 0.00019 -0.02135 0.14204 0.12126 1.07575 D12 -0.06949 0.00021 -0.04020 0.20939 0.16862 0.09913 D13 3.08633 -0.00038 -0.02269 0.12377 0.10169 -3.09516 D14 1.98286 0.00096 -0.03914 0.22957 0.18984 2.17271 D15 -1.14450 0.00037 -0.02163 0.14395 0.12291 -1.02159 D16 -2.20133 0.00078 -0.03886 0.22766 0.18820 -2.01314 D17 0.95449 0.00019 -0.02135 0.14204 0.12126 1.07575 D18 1.98286 0.00096 -0.03914 0.22957 0.18984 2.17271 D19 -1.14450 0.00037 -0.02163 0.14395 0.12291 -1.02159 D20 -0.06949 0.00021 -0.04020 0.20939 0.16862 0.09913 D21 3.08633 -0.00038 -0.02269 0.12377 0.10169 -3.09516 D22 -3.12922 -0.00061 0.01004 -0.05451 -0.04530 3.10867 D23 -0.01866 0.00110 0.02665 -0.02875 -0.00294 -0.02160 D24 -0.00208 -0.00006 -0.00859 0.03214 0.02438 0.02230 D25 3.10848 0.00164 0.00801 0.05789 0.06674 -3.10797 D26 -3.12922 -0.00061 0.01004 -0.05451 -0.04530 3.10867 D27 -0.01866 0.00110 0.02665 -0.02875 -0.00294 -0.02160 D28 -0.00208 -0.00006 -0.00859 0.03214 0.02438 0.02230 D29 3.10848 0.00164 0.00801 0.05789 0.06674 -3.10797 Item Value Threshold Converged? Maximum Force 0.005876 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.533104 0.001800 NO RMS Displacement 0.151491 0.001200 NO Predicted change in Energy=-1.445255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170821 0.769356 0.136018 2 6 0 2.420024 -0.756967 0.107301 3 1 0 2.640679 1.219672 -0.729847 4 1 0 2.640483 1.180837 1.025487 5 1 0 1.923016 -1.205751 0.963240 6 1 0 1.977810 -1.169574 -0.791295 7 6 0 0.702308 1.080375 0.150261 8 6 0 0.060700 1.706617 -0.814321 9 1 0 0.163441 0.705993 1.006398 10 1 0 -0.996208 1.877775 -0.767605 11 1 0 0.566029 2.063751 -1.693615 12 6 0 3.887579 -1.069293 0.154222 13 6 0 4.559494 -1.654192 -0.815665 14 1 0 4.399124 -0.732183 1.042022 15 1 0 5.614535 -1.827897 -0.743232 16 1 0 4.082184 -1.973104 -1.724803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546800 0.000000 3 H 1.083177 2.157918 0.000000 4 H 1.086763 2.155632 1.755763 0.000000 5 H 2.155632 1.086763 3.043725 2.492876 0.000000 6 H 2.157918 1.083177 2.480255 3.043725 1.755763 7 C 1.501155 2.515596 2.133372 2.128999 2.716143 8 C 2.496840 3.533418 2.626888 3.211949 3.887136 9 H 2.188870 2.835629 3.068407 2.522217 2.598602 10 H 3.474939 4.402041 3.696143 4.114174 4.585393 11 H 2.756514 3.825839 2.438337 3.532196 4.426052 12 C 2.515596 1.501155 2.752399 2.716143 2.128999 13 C 3.533418 2.496840 3.456633 3.887136 3.211949 14 H 2.835629 2.188870 3.168814 2.598602 2.522217 15 H 4.402041 3.474939 4.258130 4.585393 4.114174 16 H 3.825839 2.756514 3.641661 4.426052 3.532196 6 7 8 9 10 6 H 0.000000 7 C 2.752399 0.000000 8 C 3.456633 1.316912 0.000000 9 H 3.168814 1.078661 2.080101 0.000000 10 H 4.258130 2.088847 1.071696 2.421765 0.000000 11 H 3.641661 2.094154 1.075203 3.048877 1.825559 12 C 2.133372 3.842791 4.825842 4.212725 5.778092 13 C 2.626888 4.825842 5.615530 5.311842 6.583534 14 H 3.068407 4.212725 5.311842 4.473324 6.260689 15 H 3.696143 5.778092 6.583534 6.260689 7.578557 16 H 2.438337 4.925765 5.526450 5.476638 6.444809 11 12 13 14 15 11 H 0.000000 12 C 4.925765 0.000000 13 C 5.526450 1.316912 0.000000 14 H 5.476638 1.078661 2.080101 0.000000 15 H 6.444809 2.088847 1.071696 2.421765 0.000000 16 H 5.353551 2.094154 1.075203 3.048877 1.825559 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 -0.430106 0.642772 -0.315386 2 6 0 0.430106 -0.642772 -0.315386 3 1 0 -1.058102 0.646789 0.567154 4 1 0 -1.077148 0.627184 -1.188397 5 1 0 1.077148 -0.627184 -1.188397 6 1 0 1.058102 -0.646789 0.567154 7 6 0 0.430106 1.872637 -0.345980 8 6 0 0.496606 2.763499 0.621595 9 1 0 1.056954 1.971168 -1.218254 10 1 0 1.150714 3.610331 0.562000 11 1 0 -0.093369 2.675147 1.516125 12 6 0 -0.430106 -1.872637 -0.345980 13 6 0 -0.496606 -2.763499 0.621595 14 1 0 -1.056954 -1.971168 -1.218254 15 1 0 -1.150714 -3.610331 0.562000 16 1 0 0.093369 -2.675147 1.516125 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3372594 1.4362977 1.3904190 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8935110160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007518 Ang= -0.86 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692339842 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0016 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 0.002673118 0.001738675 0.000199458 2 6 -0.002676889 -0.001743819 0.000041213 3 1 0.000779865 0.000493109 0.000219157 4 1 0.000558727 0.000589103 -0.000231622 5 1 -0.000550807 -0.000578297 -0.000273955 6 1 -0.000786015 -0.000501498 0.000173368 7 6 -0.003892392 -0.001639887 -0.001380368 8 6 0.000466296 -0.001336309 0.001282772 9 1 -0.000423577 0.002425199 -0.000635879 10 1 -0.001234945 0.000649086 -0.000305669 11 1 -0.000060240 0.000536685 0.000908252 12 6 0.003932607 0.001694745 -0.001186507 13 6 -0.000507127 0.001280609 0.001323450 14 1 0.000444903 -0.002396107 -0.000725313 15 1 0.001244344 -0.000636263 -0.000294296 16 1 0.000032131 -0.000575030 0.000885939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003932607 RMS 0.001366814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005163260 RMS 0.001204913 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 DE= -6.38D-04 DEPred=-1.45D-03 R= 4.41D-01 Trust test= 4.41D-01 RLast= 5.51D-01 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00237 0.00240 0.01274 0.02066 Eigenvalues --- 0.02681 0.02682 0.02812 0.04116 0.04188 Eigenvalues --- 0.05090 0.05383 0.05424 0.08931 0.09374 Eigenvalues --- 0.12601 0.12683 0.13799 0.14426 0.15986 Eigenvalues --- 0.16000 0.16000 0.16654 0.19277 0.21966 Eigenvalues --- 0.22004 0.25373 0.28519 0.29114 0.36328 Eigenvalues --- 0.37024 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37798 0.43351 Eigenvalues --- 0.53930 0.61002 RFO step: Lambda=-2.60244107D-04 EMin= 1.30189805D-03 Quartic linear search produced a step of -0.29762. Iteration 1 RMS(Cart)= 0.03314042 RMS(Int)= 0.00069215 Iteration 2 RMS(Cart)= 0.00070101 RMS(Int)= 0.00003821 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003821 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92303 0.00359 0.00461 0.00702 0.01163 2.93466 R2 2.04691 0.00037 0.00027 0.00039 0.00066 2.04757 R3 2.05368 0.00027 0.00067 0.00022 0.00089 2.05458 R4 2.83677 0.00516 0.00569 0.00456 0.01024 2.84702 R5 2.05368 0.00027 0.00067 0.00022 0.00089 2.05458 R6 2.04691 0.00037 0.00027 0.00039 0.00066 2.04757 R7 2.83677 0.00516 0.00569 0.00456 0.01024 2.84702 R8 2.48860 -0.00105 -0.00068 -0.00129 -0.00197 2.48664 R9 2.03837 -0.00113 -0.00197 -0.00093 -0.00290 2.03547 R10 2.02521 0.00131 0.00290 0.00087 0.00377 2.02898 R11 2.03184 -0.00059 -0.00151 -0.00023 -0.00175 2.03009 R12 2.48860 -0.00105 -0.00068 -0.00129 -0.00197 2.48664 R13 2.03837 -0.00113 -0.00197 -0.00093 -0.00290 2.03547 R14 2.02521 0.00131 0.00290 0.00087 0.00377 2.02898 R15 2.03184 -0.00059 -0.00151 -0.00023 -0.00175 2.03009 A1 1.90234 -0.00014 0.00277 0.00014 0.00292 1.90527 A2 1.89567 0.00016 0.00149 0.00186 0.00335 1.89901 A3 1.94145 0.00038 0.00100 -0.00023 0.00078 1.94223 A4 1.88534 -0.00045 -0.00480 -0.00182 -0.00662 1.87872 A5 1.92388 0.00015 0.00237 0.00102 0.00340 1.92728 A6 1.91405 -0.00012 -0.00304 -0.00100 -0.00405 1.91001 A7 1.89567 0.00016 0.00149 0.00186 0.00335 1.89901 A8 1.90234 -0.00014 0.00277 0.00014 0.00292 1.90527 A9 1.94145 0.00038 0.00100 -0.00023 0.00078 1.94223 A10 1.88534 -0.00045 -0.00480 -0.00182 -0.00662 1.87872 A11 1.91405 -0.00012 -0.00304 -0.00100 -0.00405 1.91001 A12 1.92388 0.00015 0.00237 0.00102 0.00340 1.92728 A13 2.17510 0.00098 0.00817 -0.00208 0.00604 2.18114 A14 2.00902 0.00106 0.00472 0.00166 0.00634 2.01535 A15 2.09787 -0.00199 -0.01255 0.00134 -0.01125 2.08662 A16 2.12293 0.00077 0.00161 0.00183 0.00348 2.12641 A17 2.12701 -0.00046 0.00059 -0.00140 -0.00076 2.12624 A18 2.03320 -0.00030 -0.00230 -0.00041 -0.00267 2.03053 A19 2.17510 0.00098 0.00817 -0.00208 0.00604 2.18114 A20 2.00902 0.00106 0.00472 0.00166 0.00634 2.01535 A21 2.09787 -0.00199 -0.01255 0.00134 -0.01125 2.08662 A22 2.12293 0.00077 0.00161 0.00183 0.00348 2.12641 A23 2.12701 -0.00046 0.00059 -0.00140 -0.00076 2.12624 A24 2.03320 -0.00030 -0.00230 -0.00041 -0.00267 2.03053 D1 -3.11453 -0.00003 -0.00092 0.01196 0.01104 -3.10348 D2 -1.06438 -0.00056 -0.00427 0.01091 0.00665 -1.05773 D3 1.06047 -0.00022 0.00127 0.01213 0.01339 1.07387 D4 1.11851 0.00050 0.00243 0.01301 0.01544 1.13395 D5 -3.11453 -0.00003 -0.00092 0.01196 0.01104 -3.10348 D6 -0.98968 0.00031 0.00462 0.01318 0.01779 -0.97188 D7 -0.98968 0.00031 0.00462 0.01318 0.01779 -0.97188 D8 1.06047 -0.00022 0.00127 0.01213 0.01339 1.07387 D9 -3.09786 0.00012 0.00680 0.01335 0.02014 -3.07772 D10 -2.01314 -0.00033 -0.05601 0.07506 0.01910 -1.99403 D11 1.07575 0.00057 -0.03609 0.09538 0.05924 1.13499 D12 0.09913 -0.00015 -0.05019 0.07577 0.02564 0.12477 D13 -3.09516 0.00075 -0.03027 0.09609 0.06577 -3.02939 D14 2.17271 -0.00069 -0.05650 0.07354 0.01709 2.18980 D15 -1.02159 0.00021 -0.03658 0.09386 0.05723 -0.96436 D16 -2.01314 -0.00033 -0.05601 0.07506 0.01910 -1.99403 D17 1.07575 0.00057 -0.03609 0.09538 0.05924 1.13499 D18 2.17271 -0.00069 -0.05650 0.07354 0.01709 2.18980 D19 -1.02159 0.00021 -0.03658 0.09386 0.05723 -0.96436 D20 0.09913 -0.00015 -0.05019 0.07577 0.02564 0.12477 D21 -3.09516 0.00075 -0.03027 0.09609 0.06577 -3.02939 D22 3.10867 0.00071 0.01348 0.00600 0.01956 3.12823 D23 -0.02160 -0.00024 0.00087 0.00385 0.00480 -0.01679 D24 0.02230 -0.00032 -0.00726 -0.01529 -0.02262 -0.00032 D25 -3.10797 -0.00127 -0.01986 -0.01744 -0.03738 3.13784 D26 3.10867 0.00071 0.01348 0.00600 0.01956 3.12823 D27 -0.02160 -0.00024 0.00087 0.00385 0.00480 -0.01679 D28 0.02230 -0.00032 -0.00726 -0.01529 -0.02262 -0.00032 D29 -3.10797 -0.00127 -0.01986 -0.01744 -0.03738 3.13784 Item Value Threshold Converged? Maximum Force 0.005163 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.127940 0.001800 NO RMS Displacement 0.033024 0.001200 NO Predicted change in Energy=-2.791138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172814 0.773040 0.123110 2 6 0 2.418438 -0.760096 0.094193 3 1 0 2.640232 1.224567 -0.743881 4 1 0 2.649522 1.187732 1.007905 5 1 0 1.914538 -1.211882 0.945106 6 1 0 1.978699 -1.173865 -0.805504 7 6 0 0.700338 1.090482 0.151668 8 6 0 0.041039 1.698299 -0.811349 9 1 0 0.174987 0.772475 1.036586 10 1 0 -1.013372 1.888967 -0.742979 11 1 0 0.528950 2.033714 -1.707739 12 6 0 3.889511 -1.079453 0.155257 13 6 0 4.579046 -1.646022 -0.811727 14 1 0 4.386682 -0.799886 1.068966 15 1 0 5.630927 -1.840142 -0.718582 16 1 0 4.119667 -1.942516 -1.736463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552957 0.000000 3 H 1.083527 2.165744 0.000000 4 H 1.087235 2.163863 1.752197 0.000000 5 H 2.163863 1.087235 3.052146 2.510437 0.000000 6 H 2.165744 1.083527 2.488756 3.052146 1.752197 7 C 1.506576 2.525829 2.140836 2.131178 2.721159 8 C 2.504752 3.537759 2.642873 3.220954 3.881274 9 H 2.196759 2.875752 3.074392 2.509299 2.640469 10 H 3.485282 4.415395 3.713523 4.119966 4.586671 11 H 2.764706 3.823937 2.457896 3.547849 4.414899 12 C 2.525829 1.506576 2.770858 2.721159 2.131178 13 C 3.537759 2.504752 3.464663 3.881274 3.220954 14 H 2.875752 2.196759 3.230311 2.640469 2.509299 15 H 4.415395 3.485282 4.282212 4.586671 4.119966 16 H 3.823937 2.764706 3.633781 4.414899 3.547849 6 7 8 9 10 6 H 0.000000 7 C 2.770858 0.000000 8 C 3.464663 1.315872 0.000000 9 H 3.230311 1.077127 2.071221 0.000000 10 H 4.282212 2.091596 1.073691 2.413629 0.000000 11 H 3.633781 2.091998 1.074279 3.040943 1.824958 12 C 2.140836 3.857390 4.843652 4.243120 5.801431 13 C 2.642873 4.843652 5.637197 5.353609 6.616345 14 H 3.074392 4.243120 5.353609 4.495747 6.298703 15 H 3.713523 5.801431 6.616345 6.298703 7.619289 16 H 2.457896 4.945294 5.544959 5.533668 6.481926 11 12 13 14 15 11 H 0.000000 12 C 4.945294 0.000000 13 C 5.544959 1.315872 0.000000 14 H 5.533668 1.077127 2.071221 0.000000 15 H 6.481926 2.091596 1.073691 2.413629 0.000000 16 H 5.357656 2.091998 1.074279 3.040943 1.824958 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 -0.431409 0.645604 -0.304186 2 6 0 0.431409 -0.645604 -0.304186 3 1 0 -1.058393 0.654432 0.579468 4 1 0 -1.085729 0.629894 -1.172345 5 1 0 1.085729 -0.629894 -1.172345 6 1 0 1.058393 -0.654432 0.579468 7 6 0 0.431409 1.879827 -0.349013 8 6 0 0.526579 2.768973 0.616327 9 1 0 1.009634 2.008376 -1.248642 10 1 0 1.168090 3.626149 0.535541 11 1 0 -0.035736 2.678590 1.527209 12 6 0 -0.431409 -1.879827 -0.349013 13 6 0 -0.526579 -2.768973 0.616327 14 1 0 -1.009634 -2.008376 -1.248642 15 1 0 -1.168090 -3.626149 0.535541 16 1 0 0.035736 -2.678590 1.527209 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4209831 1.4251480 1.3801287 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4078669005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002673 Ang= 0.31 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692578208 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000394949 -0.000119984 0.000348346 2 6 -0.000405743 0.000105260 0.000340616 3 1 0.000035578 -0.000326780 -0.000188283 4 1 0.000202533 -0.000311537 -0.000250931 5 1 -0.000194785 0.000322107 -0.000243614 6 1 -0.000029884 0.000334548 -0.000175174 7 6 -0.001365687 0.000607985 0.000679043 8 6 -0.000230359 0.000093248 -0.000195864 9 1 -0.000009116 -0.000330349 -0.000108191 10 1 0.000237122 -0.000031986 -0.000049956 11 1 0.000099103 0.000037612 -0.000252287 12 6 0.001344162 -0.000637348 0.000694883 13 6 0.000236441 -0.000084951 -0.000192359 14 1 0.000012278 0.000334662 -0.000093643 15 1 -0.000235463 0.000034250 -0.000055944 16 1 -0.000091129 -0.000026735 -0.000256642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365687 RMS 0.000391992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320927 RMS 0.000318152 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.38D-04 DEPred=-2.79D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0091D+00 5.4032D-01 Trust test= 8.54D-01 RLast= 1.80D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00237 0.00240 0.01259 0.02244 Eigenvalues --- 0.02681 0.02681 0.02799 0.04092 0.04179 Eigenvalues --- 0.05088 0.05365 0.05402 0.08959 0.09435 Eigenvalues --- 0.12617 0.12697 0.14135 0.14402 0.15999 Eigenvalues --- 0.16000 0.16000 0.16525 0.19684 0.21951 Eigenvalues --- 0.22000 0.24963 0.28519 0.29409 0.35597 Eigenvalues --- 0.37085 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37672 0.39475 Eigenvalues --- 0.53930 0.61279 RFO step: Lambda=-5.60250993D-05 EMin= 1.47453151D-03 Quartic linear search produced a step of -0.11420. Iteration 1 RMS(Cart)= 0.03015726 RMS(Int)= 0.00048158 Iteration 2 RMS(Cart)= 0.00069005 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000975 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93466 -0.00028 -0.00133 0.00029 -0.00104 2.93363 R2 2.04757 0.00003 -0.00008 0.00030 0.00023 2.04780 R3 2.05458 -0.00023 -0.00010 -0.00076 -0.00086 2.05371 R4 2.84702 0.00132 -0.00117 0.00667 0.00550 2.85251 R5 2.05458 -0.00023 -0.00010 -0.00076 -0.00086 2.05371 R6 2.04757 0.00003 -0.00008 0.00030 0.00023 2.04780 R7 2.84702 0.00132 -0.00117 0.00667 0.00550 2.85251 R8 2.48664 0.00036 0.00022 0.00006 0.00028 2.48692 R9 2.03547 0.00001 0.00033 -0.00064 -0.00031 2.03517 R10 2.02898 -0.00024 -0.00043 -0.00018 -0.00061 2.02838 R11 2.03009 0.00027 0.00020 0.00042 0.00062 2.03071 R12 2.48664 0.00036 0.00022 0.00006 0.00028 2.48692 R13 2.03547 0.00001 0.00033 -0.00064 -0.00031 2.03517 R14 2.02898 -0.00024 -0.00043 -0.00018 -0.00061 2.02838 R15 2.03009 0.00027 0.00020 0.00042 0.00062 2.03071 A1 1.90527 -0.00036 -0.00033 -0.00298 -0.00331 1.90196 A2 1.89901 -0.00035 -0.00038 -0.00040 -0.00079 1.89822 A3 1.94223 0.00045 -0.00009 0.00209 0.00200 1.94423 A4 1.87872 0.00014 0.00076 -0.00034 0.00042 1.87913 A5 1.92728 -0.00009 -0.00039 -0.00126 -0.00165 1.92564 A6 1.91001 0.00020 0.00046 0.00281 0.00327 1.91328 A7 1.89901 -0.00035 -0.00038 -0.00040 -0.00079 1.89822 A8 1.90527 -0.00036 -0.00033 -0.00298 -0.00331 1.90196 A9 1.94223 0.00045 -0.00009 0.00209 0.00200 1.94423 A10 1.87872 0.00014 0.00076 -0.00034 0.00042 1.87913 A11 1.91001 0.00020 0.00046 0.00281 0.00327 1.91328 A12 1.92728 -0.00009 -0.00039 -0.00126 -0.00165 1.92564 A13 2.18114 -0.00058 -0.00069 -0.00343 -0.00410 2.17704 A14 2.01535 0.00021 -0.00072 0.00235 0.00165 2.01701 A15 2.08662 0.00037 0.00128 0.00110 0.00241 2.08904 A16 2.12641 0.00004 -0.00040 0.00066 0.00027 2.12668 A17 2.12624 -0.00001 0.00009 -0.00071 -0.00062 2.12562 A18 2.03053 -0.00003 0.00031 0.00004 0.00035 2.03088 A19 2.18114 -0.00058 -0.00069 -0.00343 -0.00410 2.17704 A20 2.01535 0.00021 -0.00072 0.00235 0.00165 2.01701 A21 2.08662 0.00037 0.00128 0.00110 0.00241 2.08904 A22 2.12641 0.00004 -0.00040 0.00066 0.00027 2.12668 A23 2.12624 -0.00001 0.00009 -0.00071 -0.00062 2.12562 A24 2.03053 -0.00003 0.00031 0.00004 0.00035 2.03088 D1 -3.10348 0.00011 -0.00126 -0.00074 -0.00200 -3.10548 D2 -1.05773 -0.00012 -0.00076 -0.00304 -0.00380 -1.06153 D3 1.07387 -0.00019 -0.00153 -0.00528 -0.00681 1.06706 D4 1.13395 0.00034 -0.00176 0.00156 -0.00020 1.13375 D5 -3.10348 0.00011 -0.00126 -0.00074 -0.00200 -3.10548 D6 -0.97188 0.00004 -0.00203 -0.00298 -0.00501 -0.97689 D7 -0.97188 0.00004 -0.00203 -0.00298 -0.00501 -0.97689 D8 1.07387 -0.00019 -0.00153 -0.00528 -0.00681 1.06706 D9 -3.07772 -0.00026 -0.00230 -0.00752 -0.00982 -3.08754 D10 -1.99403 0.00010 -0.00218 -0.03488 -0.03705 -2.03108 D11 1.13499 -0.00007 -0.00677 -0.03292 -0.03969 1.09530 D12 0.12477 -0.00012 -0.00293 -0.03810 -0.04102 0.08375 D13 -3.02939 -0.00029 -0.00751 -0.03615 -0.04367 -3.07306 D14 2.18980 0.00012 -0.00195 -0.03755 -0.03950 2.15030 D15 -0.96436 -0.00005 -0.00654 -0.03559 -0.04214 -1.00651 D16 -1.99403 0.00010 -0.00218 -0.03488 -0.03705 -2.03108 D17 1.13499 -0.00007 -0.00677 -0.03292 -0.03969 1.09530 D18 2.18980 0.00012 -0.00195 -0.03755 -0.03950 2.15030 D19 -0.96436 -0.00005 -0.00654 -0.03559 -0.04214 -1.00651 D20 0.12477 -0.00012 -0.00293 -0.03810 -0.04102 0.08375 D21 -3.02939 -0.00029 -0.00751 -0.03615 -0.04367 -3.07306 D22 3.12823 -0.00009 -0.00223 0.00216 -0.00006 3.12817 D23 -0.01679 -0.00004 -0.00055 0.00034 -0.00019 -0.01699 D24 -0.00032 0.00008 0.00258 0.00012 0.00269 0.00237 D25 3.13784 0.00014 0.00427 -0.00170 0.00256 3.14040 D26 3.12823 -0.00009 -0.00223 0.00216 -0.00006 3.12817 D27 -0.01679 -0.00004 -0.00055 0.00034 -0.00019 -0.01699 D28 -0.00032 0.00008 0.00258 0.00012 0.00269 0.00237 D29 3.13784 0.00014 0.00427 -0.00170 0.00256 3.14040 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.102505 0.001800 NO RMS Displacement 0.030165 0.001200 NO Predicted change in Energy=-3.200664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165218 0.771480 0.124532 2 6 0 2.425985 -0.758603 0.095917 3 1 0 2.631171 1.224587 -0.742575 4 1 0 2.637584 1.190054 1.009265 5 1 0 1.926428 -1.214269 0.946738 6 1 0 1.987715 -1.173947 -0.803917 7 6 0 0.687320 1.077920 0.145923 8 6 0 0.040140 1.716780 -0.805354 9 1 0 0.151392 0.722325 1.009744 10 1 0 -1.016001 1.899458 -0.747736 11 1 0 0.541320 2.086869 -1.680928 12 6 0 3.902693 -1.066665 0.150464 13 6 0 4.579770 -1.664743 -0.806502 14 1 0 4.411073 -0.748651 1.045042 15 1 0 5.633711 -1.850422 -0.723698 16 1 0 4.106499 -1.996760 -1.712348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552408 0.000000 3 H 1.083648 2.162918 0.000000 4 H 1.086778 2.162462 1.752192 0.000000 5 H 2.162462 1.086778 3.049338 2.508072 0.000000 6 H 2.162918 1.083648 2.484102 3.049338 1.752192 7 C 1.509485 2.529480 2.142311 2.135758 2.725954 8 C 2.504843 3.554162 2.638112 3.212009 3.901149 9 H 2.200344 2.863914 3.077693 2.529808 2.627759 10 H 3.486164 4.429933 3.709089 4.115701 4.606998 11 H 2.761699 3.847837 2.447757 3.526434 4.440796 12 C 2.529480 1.509485 2.768416 2.725954 2.135758 13 C 3.554162 2.504843 3.485592 3.901149 3.212009 14 H 2.863914 2.200344 3.202702 2.627759 2.529808 15 H 4.429933 3.486164 4.297823 4.606998 4.115701 16 H 3.847837 2.761699 3.673436 4.440796 3.526434 6 7 8 9 10 6 H 0.000000 7 C 2.768416 0.000000 8 C 3.485592 1.316022 0.000000 9 H 3.202702 1.076965 2.072655 0.000000 10 H 4.297823 2.091615 1.073371 2.416027 0.000000 11 H 3.673436 2.092052 1.074606 3.041997 1.825163 12 C 2.142311 3.864957 4.855973 4.243950 5.813623 13 C 2.638112 4.855973 5.660649 5.348586 6.634730 14 H 3.077693 4.243950 5.348586 4.506651 6.299180 15 H 3.709089 5.813623 6.634730 6.299180 7.634189 16 H 2.447757 4.959598 5.581066 5.517797 6.507764 11 12 13 14 15 11 H 0.000000 12 C 4.959598 0.000000 13 C 5.581066 1.316022 0.000000 14 H 5.517797 1.076965 2.072655 0.000000 15 H 6.507764 2.091615 1.073371 2.416027 0.000000 16 H 5.421025 2.092052 1.074606 3.041997 1.825163 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 -0.431173 0.645432 -0.305343 2 6 0 0.431173 -0.645432 -0.305343 3 1 0 -1.058230 0.650261 0.578438 4 1 0 -1.084819 0.629105 -1.173425 5 1 0 1.084819 -0.629105 -1.173425 6 1 0 1.058230 -0.650261 0.578438 7 6 0 0.431173 1.883763 -0.343326 8 6 0 0.487183 2.788080 0.611131 9 1 0 1.042160 1.997843 -1.222834 10 1 0 1.127273 3.646843 0.540895 11 1 0 -0.108216 2.708351 1.502154 12 6 0 -0.431173 -1.883763 -0.343326 13 6 0 -0.487183 -2.788080 0.611131 14 1 0 -1.042160 -1.997843 -1.222834 15 1 0 -1.127273 -3.646843 0.540895 16 1 0 0.108216 -2.708351 1.502154 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5380780 1.4154856 1.3733601 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2041256851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004918 Ang= -0.56 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692595393 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000198990 -0.000174187 -0.000037588 2 6 0.000199953 0.000175500 -0.000023865 3 1 -0.000103443 0.000108998 0.000010356 4 1 -0.000031015 0.000032389 0.000142445 5 1 0.000026562 -0.000038465 0.000141833 6 1 0.000103141 -0.000109410 0.000008925 7 6 0.000482445 0.000081845 -0.000025348 8 6 -0.000020321 0.000023161 -0.000072659 9 1 0.000050027 -0.000076044 0.000055752 10 1 -0.000002266 0.000042919 -0.000032311 11 1 -0.000086999 -0.000062392 -0.000039744 12 6 -0.000481360 -0.000080364 -0.000043915 13 6 0.000022602 -0.000020050 -0.000072910 14 1 -0.000051799 0.000073627 0.000057355 15 1 0.000003305 -0.000041501 -0.000034028 16 1 0.000088159 0.000063975 -0.000034299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482445 RMS 0.000127474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413731 RMS 0.000097637 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.72D-05 DEPred=-3.20D-05 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.0091D+00 4.2650D-01 Trust test= 5.37D-01 RLast= 1.42D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00242 0.01260 0.02251 Eigenvalues --- 0.02681 0.02681 0.02845 0.04033 0.04084 Eigenvalues --- 0.05090 0.05368 0.05423 0.08969 0.09564 Eigenvalues --- 0.12627 0.12696 0.13813 0.14608 0.15999 Eigenvalues --- 0.16000 0.16000 0.16545 0.19161 0.21955 Eigenvalues --- 0.22000 0.25290 0.28519 0.29472 0.35351 Eigenvalues --- 0.37074 0.37097 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37533 0.38695 Eigenvalues --- 0.53930 0.60962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.82146199D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68845 0.31155 Iteration 1 RMS(Cart)= 0.01600038 RMS(Int)= 0.00011694 Iteration 2 RMS(Cart)= 0.00017373 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 7.64D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93363 -0.00004 0.00032 -0.00011 0.00021 2.93384 R2 2.04780 -0.00001 -0.00007 -0.00001 -0.00008 2.04772 R3 2.05371 0.00011 0.00027 -0.00010 0.00017 2.05389 R4 2.85251 -0.00041 -0.00171 0.00042 -0.00129 2.85122 R5 2.05371 0.00011 0.00027 -0.00010 0.00017 2.05389 R6 2.04780 -0.00001 -0.00007 -0.00001 -0.00008 2.04772 R7 2.85251 -0.00041 -0.00171 0.00042 -0.00129 2.85122 R8 2.48692 0.00016 -0.00009 0.00027 0.00019 2.48711 R9 2.03517 0.00004 0.00010 -0.00002 0.00007 2.03524 R10 2.02838 0.00001 0.00019 -0.00014 0.00005 2.02842 R11 2.03071 -0.00003 -0.00019 0.00011 -0.00008 2.03063 R12 2.48692 0.00016 -0.00009 0.00027 0.00019 2.48711 R13 2.03517 0.00004 0.00010 -0.00002 0.00007 2.03524 R14 2.02838 0.00001 0.00019 -0.00014 0.00005 2.02842 R15 2.03071 -0.00003 -0.00019 0.00011 -0.00008 2.03063 A1 1.90196 0.00008 0.00103 -0.00073 0.00030 1.90226 A2 1.89822 0.00003 0.00025 -0.00007 0.00018 1.89840 A3 1.94423 0.00001 -0.00062 0.00005 -0.00057 1.94366 A4 1.87913 0.00002 -0.00013 0.00037 0.00024 1.87938 A5 1.92564 -0.00010 0.00051 -0.00080 -0.00029 1.92535 A6 1.91328 -0.00004 -0.00102 0.00119 0.00017 1.91345 A7 1.89822 0.00003 0.00025 -0.00007 0.00018 1.89840 A8 1.90196 0.00008 0.00103 -0.00073 0.00030 1.90226 A9 1.94423 0.00001 -0.00062 0.00005 -0.00057 1.94366 A10 1.87913 0.00002 -0.00013 0.00037 0.00024 1.87938 A11 1.91328 -0.00004 -0.00102 0.00119 0.00017 1.91345 A12 1.92564 -0.00010 0.00051 -0.00080 -0.00029 1.92535 A13 2.17704 0.00012 0.00128 -0.00070 0.00058 2.17762 A14 2.01701 -0.00015 -0.00052 -0.00002 -0.00053 2.01648 A15 2.08904 0.00003 -0.00075 0.00067 -0.00008 2.08895 A16 2.12668 0.00002 -0.00008 0.00028 0.00020 2.12688 A17 2.12562 0.00006 0.00019 0.00002 0.00022 2.12584 A18 2.03088 -0.00008 -0.00011 -0.00031 -0.00041 2.03047 A19 2.17704 0.00012 0.00128 -0.00070 0.00058 2.17762 A20 2.01701 -0.00015 -0.00052 -0.00002 -0.00053 2.01648 A21 2.08904 0.00003 -0.00075 0.00067 -0.00008 2.08895 A22 2.12668 0.00002 -0.00008 0.00028 0.00020 2.12688 A23 2.12562 0.00006 0.00019 0.00002 0.00022 2.12584 A24 2.03088 -0.00008 -0.00011 -0.00031 -0.00041 2.03047 D1 -3.10548 0.00001 0.00062 -0.00102 -0.00040 -3.10588 D2 -1.06153 0.00009 0.00118 -0.00103 0.00016 -1.06137 D3 1.06706 0.00003 0.00212 -0.00249 -0.00037 1.06669 D4 1.13375 -0.00007 0.00006 -0.00102 -0.00096 1.13279 D5 -3.10548 0.00001 0.00062 -0.00102 -0.00040 -3.10588 D6 -0.97689 -0.00005 0.00156 -0.00249 -0.00093 -0.97782 D7 -0.97689 -0.00005 0.00156 -0.00249 -0.00093 -0.97782 D8 1.06706 0.00003 0.00212 -0.00249 -0.00037 1.06669 D9 -3.08754 -0.00003 0.00306 -0.00396 -0.00090 -3.08844 D10 -2.03108 0.00006 0.01154 0.00992 0.02146 -2.00961 D11 1.09530 0.00002 0.01237 0.00628 0.01864 1.11395 D12 0.08375 0.00010 0.01278 0.00849 0.02127 0.10501 D13 -3.07306 0.00006 0.01360 0.00484 0.01845 -3.05461 D14 2.15030 0.00004 0.01231 0.00919 0.02150 2.17179 D15 -1.00651 0.00000 0.01313 0.00554 0.01867 -0.98783 D16 -2.03108 0.00006 0.01154 0.00992 0.02146 -2.00961 D17 1.09530 0.00002 0.01237 0.00628 0.01864 1.11395 D18 2.15030 0.00004 0.01231 0.00919 0.02150 2.17179 D19 -1.00651 0.00000 0.01313 0.00554 0.01867 -0.98783 D20 0.08375 0.00010 0.01278 0.00849 0.02127 0.10501 D21 -3.07306 0.00006 0.01360 0.00484 0.01845 -3.05461 D22 3.12817 0.00000 0.00002 -0.00139 -0.00137 3.12680 D23 -0.01699 0.00006 0.00006 -0.00105 -0.00099 -0.01798 D24 0.00237 0.00004 -0.00084 0.00240 0.00156 0.00394 D25 3.14040 0.00010 -0.00080 0.00274 0.00194 -3.14084 D26 3.12817 0.00000 0.00002 -0.00139 -0.00137 3.12680 D27 -0.01699 0.00006 0.00006 -0.00105 -0.00099 -0.01798 D28 0.00237 0.00004 -0.00084 0.00240 0.00156 0.00394 D29 3.14040 0.00010 -0.00080 0.00274 0.00194 -3.14084 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.058235 0.001800 NO RMS Displacement 0.015986 0.001200 NO Predicted change in Energy=-6.883045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168721 0.772047 0.128729 2 6 0 2.422353 -0.759346 0.099974 3 1 0 2.636508 1.223300 -0.738304 4 1 0 2.642689 1.188481 1.013727 5 1 0 1.921185 -1.212884 0.951102 6 1 0 1.982246 -1.172840 -0.799764 7 6 0 0.692755 1.084418 0.149634 8 6 0 0.043414 1.705791 -0.811835 9 1 0 0.158968 0.746356 1.021827 10 1 0 -1.012046 1.892432 -0.753999 11 1 0 0.541806 2.056703 -1.696792 12 6 0 3.897149 -1.073313 0.153722 13 6 0 4.576692 -1.653485 -0.812607 14 1 0 4.403138 -0.773171 1.055845 15 1 0 5.629949 -1.843132 -0.729776 16 1 0 4.106490 -1.965943 -1.726916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552521 0.000000 3 H 1.083605 2.163205 0.000000 4 H 1.086870 2.162758 1.752388 0.000000 5 H 2.162758 1.086870 3.049717 2.508195 0.000000 6 H 2.163205 1.083605 2.484617 3.049717 1.752388 7 C 1.508803 2.528525 2.141471 2.135352 2.725617 8 C 2.504689 3.545087 2.638624 3.218154 3.892639 9 H 2.199407 2.870517 3.076319 2.522778 2.636102 10 H 3.485935 4.422249 3.709437 4.120375 4.599370 11 H 2.762195 3.833400 2.449701 3.537575 4.427666 12 C 2.528525 1.508803 2.767554 2.725617 2.135352 13 C 3.545087 2.504689 3.470695 3.892639 3.218154 14 H 2.870517 2.199407 3.213386 2.636102 2.522778 15 H 4.422249 3.485935 4.285296 4.599370 4.120375 16 H 3.833400 2.762195 3.648215 4.427666 3.537575 6 7 8 9 10 6 H 0.000000 7 C 2.767554 0.000000 8 C 3.470695 1.316120 0.000000 9 H 3.213386 1.077003 2.072724 0.000000 10 H 4.285296 2.091838 1.073395 2.416262 0.000000 11 H 3.648215 2.092227 1.074561 3.042115 1.824910 12 C 2.141471 3.863154 4.848400 4.247210 5.806874 13 C 2.638624 4.848400 5.642282 5.351698 6.618984 14 H 3.076319 4.247210 5.351698 4.508115 6.301206 15 H 3.709437 5.806874 6.618984 6.301206 7.620440 16 H 2.449701 4.947699 5.552259 5.522236 6.483289 11 12 13 14 15 11 H 0.000000 12 C 4.947699 0.000000 13 C 5.552259 1.316120 0.000000 14 H 5.522236 1.077003 2.072724 0.000000 15 H 6.483289 2.091838 1.073395 2.416262 0.000000 16 H 5.374901 2.092227 1.074561 3.042115 1.824910 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 -0.431271 0.645434 -0.309185 2 6 0 0.431271 -0.645434 -0.309185 3 1 0 -1.058373 0.650521 0.574511 4 1 0 -1.084698 0.629437 -1.177553 5 1 0 1.084698 -0.629437 -1.177553 6 1 0 1.058373 -0.650521 0.574511 7 6 0 0.431271 1.882815 -0.346525 8 6 0 0.505207 2.775536 0.617713 9 1 0 1.029008 2.005472 -1.233994 10 1 0 1.146004 3.633793 0.547355 11 1 0 -0.075162 2.686399 1.517662 12 6 0 -0.431271 -1.882815 -0.346525 13 6 0 -0.505207 -2.775536 0.617713 14 1 0 -1.029008 -2.005472 -1.233994 15 1 0 -1.146004 -3.633793 0.547355 16 1 0 0.075162 -2.686399 1.517662 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4101930 1.4221595 1.3776089 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2976750436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002299 Ang= 0.26 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692602316 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 0.000005877 -0.000047585 -0.000040766 2 6 -0.000004630 0.000049286 -0.000038860 3 1 -0.000000551 0.000007757 -0.000012411 4 1 -0.000021918 0.000003340 0.000014210 5 1 0.000021465 -0.000003959 0.000014734 6 1 0.000000944 -0.000007220 -0.000012708 7 6 -0.000035611 0.000017791 0.000020063 8 6 0.000031592 0.000006094 0.000023653 9 1 -0.000002409 -0.000005320 0.000031939 10 1 0.000009149 -0.000013282 -0.000012558 11 1 -0.000004289 0.000012921 -0.000024805 12 6 0.000034977 -0.000018655 0.000020390 13 6 -0.000032313 -0.000007077 0.000022370 14 1 0.000001404 0.000003950 0.000032196 15 1 -0.000008760 0.000013812 -0.000012259 16 1 0.000005073 -0.000011853 -0.000025188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049286 RMS 0.000021138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040627 RMS 0.000015694 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 Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.92D-06 DEPred=-6.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 1.0091D+00 2.0896D-01 Trust test= 1.01D+00 RLast= 6.97D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00248 0.01260 0.02276 Eigenvalues --- 0.02681 0.02681 0.02897 0.04083 0.04088 Eigenvalues --- 0.05090 0.05368 0.05412 0.08964 0.09501 Eigenvalues --- 0.12623 0.12753 0.13915 0.14672 0.15998 Eigenvalues --- 0.16000 0.16000 0.16607 0.19270 0.21954 Eigenvalues --- 0.22000 0.25136 0.28519 0.29456 0.35283 Eigenvalues --- 0.37060 0.37149 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37739 0.38509 Eigenvalues --- 0.53930 0.61014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-4.19096442D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98176 0.00757 0.01067 Iteration 1 RMS(Cart)= 0.00064826 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93384 -0.00002 0.00001 -0.00007 -0.00006 2.93378 R2 2.04772 0.00001 0.00000 0.00003 0.00003 2.04775 R3 2.05389 0.00000 0.00001 0.00001 0.00001 2.05390 R4 2.85122 0.00001 -0.00004 0.00007 0.00004 2.85126 R5 2.05389 0.00000 0.00001 0.00001 0.00001 2.05390 R6 2.04772 0.00001 0.00000 0.00003 0.00003 2.04775 R7 2.85122 0.00001 -0.00004 0.00007 0.00004 2.85126 R8 2.48711 -0.00001 -0.00001 0.00000 0.00000 2.48710 R9 2.03524 0.00003 0.00000 0.00008 0.00008 2.03532 R10 2.02842 -0.00001 0.00001 -0.00004 -0.00004 2.02839 R11 2.03063 0.00002 -0.00001 0.00007 0.00006 2.03069 R12 2.48711 -0.00001 -0.00001 0.00000 0.00000 2.48710 R13 2.03524 0.00003 0.00000 0.00008 0.00008 2.03532 R14 2.02842 -0.00001 0.00001 -0.00004 -0.00004 2.02839 R15 2.03063 0.00002 -0.00001 0.00007 0.00006 2.03069 A1 1.90226 -0.00001 0.00003 0.00006 0.00009 1.90234 A2 1.89840 0.00000 0.00001 -0.00005 -0.00004 1.89836 A3 1.94366 0.00003 -0.00001 0.00014 0.00013 1.94379 A4 1.87938 0.00001 -0.00001 0.00011 0.00010 1.87948 A5 1.92535 -0.00001 0.00002 0.00000 0.00003 1.92537 A6 1.91345 -0.00003 -0.00004 -0.00027 -0.00030 1.91315 A7 1.89840 0.00000 0.00001 -0.00005 -0.00004 1.89836 A8 1.90226 -0.00001 0.00003 0.00006 0.00009 1.90234 A9 1.94366 0.00003 -0.00001 0.00014 0.00013 1.94379 A10 1.87938 0.00001 -0.00001 0.00011 0.00010 1.87948 A11 1.91345 -0.00003 -0.00004 -0.00027 -0.00030 1.91315 A12 1.92535 -0.00001 0.00002 0.00000 0.00003 1.92537 A13 2.17762 -0.00004 0.00003 -0.00026 -0.00022 2.17740 A14 2.01648 0.00001 -0.00001 0.00000 -0.00001 2.01647 A15 2.08895 0.00003 -0.00002 0.00026 0.00023 2.08918 A16 2.12688 0.00000 -0.00001 0.00001 0.00000 2.12688 A17 2.12584 0.00002 0.00000 0.00009 0.00009 2.12593 A18 2.03047 -0.00002 0.00000 -0.00010 -0.00009 2.03037 A19 2.17762 -0.00004 0.00003 -0.00026 -0.00022 2.17740 A20 2.01648 0.00001 -0.00001 0.00000 -0.00001 2.01647 A21 2.08895 0.00003 -0.00002 0.00026 0.00023 2.08918 A22 2.12688 0.00000 -0.00001 0.00001 0.00000 2.12688 A23 2.12584 0.00002 0.00000 0.00009 0.00009 2.12593 A24 2.03047 -0.00002 0.00000 -0.00010 -0.00009 2.03037 D1 -3.10588 -0.00001 0.00003 0.00062 0.00065 -3.10524 D2 -1.06137 0.00000 0.00004 0.00076 0.00079 -1.06058 D3 1.06669 0.00001 0.00008 0.00089 0.00097 1.06766 D4 1.13279 -0.00001 0.00002 0.00048 0.00050 1.13329 D5 -3.10588 -0.00001 0.00003 0.00062 0.00065 -3.10524 D6 -0.97782 0.00000 0.00007 0.00075 0.00083 -0.97700 D7 -0.97782 0.00000 0.00007 0.00075 0.00083 -0.97700 D8 1.06669 0.00001 0.00008 0.00089 0.00097 1.06766 D9 -3.08844 0.00002 0.00012 0.00103 0.00115 -3.08729 D10 -2.00961 0.00000 0.00000 0.00028 0.00029 -2.00933 D11 1.11395 0.00000 0.00008 0.00031 0.00039 1.11434 D12 0.10501 0.00001 0.00005 0.00045 0.00050 0.10551 D13 -3.05461 0.00001 0.00013 0.00048 0.00061 -3.05400 D14 2.17179 0.00000 0.00003 0.00043 0.00046 2.17225 D15 -0.98783 0.00000 0.00011 0.00045 0.00056 -0.98727 D16 -2.00961 0.00000 0.00000 0.00028 0.00029 -2.00933 D17 1.11395 0.00000 0.00008 0.00031 0.00039 1.11434 D18 2.17179 0.00000 0.00003 0.00043 0.00046 2.17225 D19 -0.98783 0.00000 0.00011 0.00045 0.00056 -0.98727 D20 0.10501 0.00001 0.00005 0.00045 0.00050 0.10551 D21 -3.05461 0.00001 0.00013 0.00048 0.00061 -3.05400 D22 3.12680 -0.00001 0.00003 -0.00036 -0.00033 3.12647 D23 -0.01798 0.00000 0.00002 -0.00008 -0.00005 -0.01804 D24 0.00394 -0.00001 -0.00006 -0.00038 -0.00044 0.00350 D25 -3.14084 0.00000 -0.00006 -0.00010 -0.00016 -3.14101 D26 3.12680 -0.00001 0.00003 -0.00036 -0.00033 3.12647 D27 -0.01798 0.00000 0.00002 -0.00008 -0.00005 -0.01804 D28 0.00394 -0.00001 -0.00006 -0.00038 -0.00044 0.00350 D29 -3.14084 0.00000 -0.00006 -0.00010 -0.00016 -3.14101 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-6.980175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9913 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7703 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3635 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6805 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.3143 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.6326 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.7703 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9913 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3635 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6805 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.6326 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.3143 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7684 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5356 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6881 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8611 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8016 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3371 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7684 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5356 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6881 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8611 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8016 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3371 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.9541 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -60.8122 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 61.1167 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.904 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.9541 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -56.0252 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -56.0252 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 61.1167 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -176.9544 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -115.1425 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 63.8244 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.0167 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -175.0164 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 124.4346 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -56.5985 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -115.1425 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 63.8244 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 124.4346 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -56.5985 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.0167 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.0164 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1525 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0302 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2256 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9572 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.1525 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0302 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2256 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168721 0.772047 0.128729 2 6 0 2.422353 -0.759346 0.099974 3 1 0 2.636508 1.223300 -0.738304 4 1 0 2.642689 1.188481 1.013727 5 1 0 1.921185 -1.212884 0.951102 6 1 0 1.982246 -1.172840 -0.799764 7 6 0 0.692755 1.084418 0.149634 8 6 0 0.043414 1.705791 -0.811835 9 1 0 0.158968 0.746356 1.021827 10 1 0 -1.012046 1.892432 -0.753999 11 1 0 0.541806 2.056703 -1.696792 12 6 0 3.897149 -1.073313 0.153722 13 6 0 4.576692 -1.653485 -0.812607 14 1 0 4.403138 -0.773171 1.055845 15 1 0 5.629949 -1.843132 -0.729776 16 1 0 4.106490 -1.965943 -1.726916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552521 0.000000 3 H 1.083605 2.163205 0.000000 4 H 1.086870 2.162758 1.752388 0.000000 5 H 2.162758 1.086870 3.049717 2.508195 0.000000 6 H 2.163205 1.083605 2.484617 3.049717 1.752388 7 C 1.508803 2.528525 2.141471 2.135352 2.725617 8 C 2.504689 3.545087 2.638624 3.218154 3.892639 9 H 2.199407 2.870517 3.076319 2.522778 2.636102 10 H 3.485935 4.422249 3.709437 4.120375 4.599370 11 H 2.762195 3.833400 2.449701 3.537575 4.427666 12 C 2.528525 1.508803 2.767554 2.725617 2.135352 13 C 3.545087 2.504689 3.470695 3.892639 3.218154 14 H 2.870517 2.199407 3.213386 2.636102 2.522778 15 H 4.422249 3.485935 4.285296 4.599370 4.120375 16 H 3.833400 2.762195 3.648215 4.427666 3.537575 6 7 8 9 10 6 H 0.000000 7 C 2.767554 0.000000 8 C 3.470695 1.316120 0.000000 9 H 3.213386 1.077003 2.072724 0.000000 10 H 4.285296 2.091838 1.073395 2.416262 0.000000 11 H 3.648215 2.092227 1.074561 3.042115 1.824910 12 C 2.141471 3.863154 4.848400 4.247210 5.806874 13 C 2.638624 4.848400 5.642282 5.351698 6.618984 14 H 3.076319 4.247210 5.351698 4.508115 6.301206 15 H 3.709437 5.806874 6.618984 6.301206 7.620440 16 H 2.449701 4.947699 5.552259 5.522236 6.483289 11 12 13 14 15 11 H 0.000000 12 C 4.947699 0.000000 13 C 5.552259 1.316120 0.000000 14 H 5.522236 1.077003 2.072724 0.000000 15 H 6.483289 2.091838 1.073395 2.416262 0.000000 16 H 5.374901 2.092227 1.074561 3.042115 1.824910 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 -0.431271 0.645434 -0.309185 2 6 0 0.431271 -0.645434 -0.309185 3 1 0 -1.058373 0.650521 0.574511 4 1 0 -1.084698 0.629437 -1.177553 5 1 0 1.084698 -0.629437 -1.177553 6 1 0 1.058373 -0.650521 0.574511 7 6 0 0.431271 1.882815 -0.346525 8 6 0 0.505207 2.775536 0.617713 9 1 0 1.029008 2.005472 -1.233994 10 1 0 1.146004 3.633793 0.547355 11 1 0 -0.075162 2.686399 1.517662 12 6 0 -0.431271 -1.882815 -0.346525 13 6 0 -0.505207 -2.775536 0.617713 14 1 0 -1.029008 -2.005472 -1.233994 15 1 0 -1.146004 -3.633793 0.547355 16 1 0 0.075162 -2.686399 1.517662 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4101930 1.4221595 1.3776089 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75998 -0.75534 -0.66086 -0.63385 -0.60302 Alpha occ. eigenvalues -- -0.59555 -0.54878 -0.51604 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46336 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27887 0.29812 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33669 0.35885 0.36286 0.36850 Alpha virt. eigenvalues -- 0.38331 0.39353 0.43972 0.51374 0.52705 Alpha virt. eigenvalues -- 0.60500 0.60502 0.86227 0.89317 0.93992 Alpha virt. eigenvalues -- 0.95000 0.97510 0.99925 1.01452 1.01998 Alpha virt. eigenvalues -- 1.08621 1.10568 1.12083 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16564 1.19383 1.28795 1.31664 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39105 1.41122 1.41356 Alpha virt. eigenvalues -- 1.45484 1.47146 1.62026 1.64195 1.73406 Alpha virt. eigenvalues -- 1.73440 1.79828 1.99832 2.14836 2.23396 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464838 0.233731 0.389206 0.385495 -0.050078 -0.042672 2 C 0.233731 5.464838 -0.042672 -0.050078 0.385495 0.389206 3 H 0.389206 -0.042672 0.488044 -0.022522 0.003074 -0.001118 4 H 0.385495 -0.050078 -0.022522 0.512131 -0.000968 0.003074 5 H -0.050078 0.385495 0.003074 -0.000968 0.512131 -0.022522 6 H -0.042672 0.389206 -0.001118 0.003074 -0.022522 0.488044 7 C 0.272577 -0.081878 -0.047379 -0.048073 0.000343 0.000415 8 C -0.079727 0.000818 0.001735 0.000962 0.000192 0.000843 9 H -0.040303 -0.000072 0.002135 -0.000488 0.001577 0.000191 10 H 0.002630 -0.000068 0.000057 -0.000062 0.000000 -0.000009 11 H -0.001866 0.000054 0.002200 0.000057 0.000004 0.000054 12 C -0.081878 0.272577 0.000415 0.000343 -0.048073 -0.047379 13 C 0.000818 -0.079727 0.000843 0.000192 0.000962 0.001735 14 H -0.000072 -0.040303 0.000191 0.001577 -0.000488 0.002135 15 H -0.000068 0.002630 -0.000009 0.000000 -0.000062 0.000057 16 H 0.000054 -0.001866 0.000054 0.000004 0.000057 0.002200 7 8 9 10 11 12 1 C 0.272577 -0.079727 -0.040303 0.002630 -0.001866 -0.081878 2 C -0.081878 0.000818 -0.000072 -0.000068 0.000054 0.272577 3 H -0.047379 0.001735 0.002135 0.000057 0.002200 0.000415 4 H -0.048073 0.000962 -0.000488 -0.000062 0.000057 0.000343 5 H 0.000343 0.000192 0.001577 0.000000 0.000004 -0.048073 6 H 0.000415 0.000843 0.000191 -0.000009 0.000054 -0.047379 7 C 5.269458 0.545299 0.397887 -0.051327 -0.054746 0.004571 8 C 0.545299 5.194362 -0.040770 0.396089 0.399769 -0.000035 9 H 0.397887 -0.040770 0.460108 -0.002133 0.002315 -0.000063 10 H -0.051327 0.396089 -0.002133 0.466440 -0.021606 0.000001 11 H -0.054746 0.399769 0.002315 -0.021606 0.468202 -0.000002 12 C 0.004571 -0.000035 -0.000063 0.000001 -0.000002 5.269458 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545299 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397887 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051327 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054746 13 14 15 16 1 C 0.000818 -0.000072 -0.000068 0.000054 2 C -0.079727 -0.040303 0.002630 -0.001866 3 H 0.000843 0.000191 -0.000009 0.000054 4 H 0.000192 0.001577 0.000000 0.000004 5 H 0.000962 -0.000488 -0.000062 0.000057 6 H 0.001735 0.002135 0.000057 0.002200 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545299 0.397887 -0.051327 -0.054746 13 C 5.194362 -0.040770 0.396089 0.399769 14 H -0.040770 0.460108 -0.002133 0.002315 15 H 0.396089 -0.002133 0.466440 -0.021606 16 H 0.399769 0.002315 -0.021606 0.468202 Mulliken charges: 1 1 C -0.452686 2 C -0.452686 3 H 0.225745 4 H 0.218356 5 H 0.218356 6 H 0.225745 7 C -0.207046 8 C -0.419536 9 H 0.219613 10 H 0.209989 11 H 0.205565 12 C -0.207046 13 C -0.419536 14 H 0.219613 15 H 0.209989 16 H 0.205565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008585 2 C -0.008585 7 C 0.012567 8 C -0.003982 12 C 0.012567 13 C -0.003982 Electronic spatial extent (au): = 894.9061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2023 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9973 YY= -39.8977 ZZ= -37.1338 XY= 2.0160 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9877 YY= -0.8881 ZZ= 1.8758 XY= 2.0160 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0829 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3116 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3975 XYZ= -3.7326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9260 YYYY= -989.5397 ZZZZ= -120.6831 XXXY= -82.4732 XXXZ= 0.0000 YYYX= -33.8379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0016 XXZZ= -39.1540 YYZZ= -179.7471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4236 N-N= 2.132976750436D+02 E-N=-9.647760584227D+02 KE= 2.312830391912D+02 Symmetry A KE= 1.169397684427D+02 Symmetry B KE= 1.143432707485D+02 1\1\GINC-DYN1211-52\FOpt\RHF\3-21G\C6H10\TC1309\03-Feb-2014\0\\# opt h f/3-21g geom=connectivity\\Title Card Required\\0,1\C,2.1687209032,0.7 720469977,0.1287286723\C,2.4223529688,-0.7593460008,0.0999735639\H,2.6 365078771,1.2232999858,-0.7383041666\H,2.6426889855,1.1884809763,1.013 7272495\H,1.9211852219,-1.2128842526,0.9511018895\H,1.9822457531,-1.17 28397985,-0.7997643834\C,0.6927554629,1.0844181334,0.1496344119\C,0.04 3414497,1.7057908602,-0.8118352549\H,0.1589680093,0.7463563082,1.02182 7178\H,-1.0120455659,1.8924317794,-0.7539991147\H,0.5418057223,2.05670 29454,-1.6967920085\C,3.8971488048,-1.0733126457,0.1537224723\C,4.5766 923382,-1.6534847056,-0.8126069968\H,4.4031383034,-0.7731712484,1.0558 448772\H,5.6299485861,-1.8431319471,-0.7297758648\H,4.106489966,-1.965 9431214,-1.726916041\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.69260 23\RMSD=2.107e-09\RMSF=2.114e-05\Dipole=-0.0012464,-0.0017003,0.079557 6\Quadrupole=0.796207,-2.1889736,1.3927666,-0.1332264,-0.0122229,-0.07 86757\PG=C02 [X(C6H10)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 40.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 12:38:32 2014.