Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4656. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Antiperiplanar conformer 2 optimization 2 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54378 0.16936 -0.52753 C 0.54378 -0.16936 0.52753 H -0.20982 -0.19918 -1.49255 H -0.64903 1.24626 -0.60404 H 0.20982 0.19918 1.49255 H 0.64903 -1.24626 0.60404 C 1.87022 0.45434 0.16895 C 2.95615 -0.21913 -0.14644 H 1.89057 1.53107 0.16474 H 3.87288 0.27409 -0.40814 H 2.97469 -1.2936 -0.15313 C -1.87022 -0.45434 -0.16895 C -2.95615 0.21913 0.14644 H -1.89057 -1.53107 -0.16474 H -3.87288 -0.27409 0.40814 H -2.97469 1.2936 0.15313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.0847 estimate D2E/DX2 ! ! R4 R(1,12) 1.509 estimate D2E/DX2 ! ! R5 R(2,5) 1.0856 estimate D2E/DX2 ! ! R6 R(2,6) 1.0847 estimate D2E/DX2 ! ! R7 R(2,7) 1.509 estimate D2E/DX2 ! ! R8 R(7,8) 1.3162 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3303 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4194 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3511 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7079 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9573 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.9874 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3303 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4194 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3511 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7079 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9573 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9874 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.7996 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5177 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6745 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8678 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8257 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3062 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.7996 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5177 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6745 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8678 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8257 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3062 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8354 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 58.9643 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8354 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -58.2003 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -58.9643 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 58.2003 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 114.6473 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -64.3086 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -125.2737 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 55.7704 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -6.8222 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 174.222 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -114.6473 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 64.3086 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 125.2737 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -55.7704 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 6.8222 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -174.222 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.0907 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.1061 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1752 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9784 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.0907 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.1061 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1752 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543781 0.169360 -0.527528 2 6 0 0.543781 -0.169360 0.527528 3 1 0 -0.209818 -0.199182 -1.492550 4 1 0 -0.649030 1.246259 -0.604042 5 1 0 0.209818 0.199182 1.492550 6 1 0 0.649030 -1.246259 0.604042 7 6 0 1.870223 0.454342 0.168950 8 6 0 2.956149 -0.219133 -0.146444 9 1 0 1.890575 1.531075 0.164737 10 1 0 3.872885 0.274086 -0.408141 11 1 0 2.974692 -1.293603 -0.153128 12 6 0 -1.870223 -0.454342 -0.168950 13 6 0 -2.956149 0.219133 0.146444 14 1 0 -1.890575 -1.531075 -0.164737 15 1 0 -3.872885 -0.274086 0.408141 16 1 0 -2.974692 1.293603 0.153128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552632 0.000000 3 H 1.085644 2.156274 0.000000 4 H 1.084731 2.169614 1.752614 0.000000 5 H 2.156274 1.085644 3.040660 2.495934 0.000000 6 H 2.169614 1.084731 2.495934 3.058933 1.752614 7 C 2.528579 1.508983 2.741213 2.751596 2.138684 8 C 3.541986 2.505241 3.440312 3.918429 3.225465 9 H 2.873949 2.199306 3.186227 2.668657 2.522294 10 H 4.419520 3.486410 4.250693 4.629385 4.127505 11 H 3.828850 2.763429 3.623936 4.448098 3.546998 12 C 1.508983 2.528579 2.138684 2.138379 2.741213 13 C 2.505241 3.541986 3.225465 2.634581 3.440312 14 H 2.199306 2.873949 2.522294 3.073761 3.186227 15 H 3.486410 4.419520 4.127505 3.705294 4.250693 16 H 2.763429 3.828850 3.546998 2.446273 3.623936 6 7 8 9 10 6 H 0.000000 7 C 2.138379 0.000000 8 C 2.634581 1.316160 0.000000 9 H 3.073761 1.076933 2.072561 0.000000 10 H 3.705294 2.091932 1.073385 2.416147 0.000000 11 H 2.446273 2.092582 1.074651 3.042228 1.824673 12 C 2.751596 3.864042 4.832153 4.265774 5.794058 13 C 3.918429 4.832153 5.935750 5.021181 6.851736 14 H 2.668657 4.265774 5.021181 4.876720 6.044445 15 H 4.629385 5.794058 6.851736 6.044445 7.807929 16 H 4.448098 4.917094 6.128049 4.871072 6.945772 11 12 13 14 15 11 H 0.000000 12 C 4.917094 0.000000 13 C 6.128049 1.316160 0.000000 14 H 4.871072 1.076933 2.072561 0.000000 15 H 6.945772 2.091932 1.073385 2.416147 0.000000 16 H 6.494813 2.092582 1.074651 3.042228 1.824673 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543781 0.169360 -0.527528 2 6 0 0.543781 -0.169360 0.527528 3 1 0 -0.209818 -0.199182 -1.492550 4 1 0 -0.649030 1.246259 -0.604042 5 1 0 0.209818 0.199182 1.492550 6 1 0 0.649030 -1.246259 0.604042 7 6 0 1.870223 0.454342 0.168950 8 6 0 2.956149 -0.219133 -0.146444 9 1 0 1.890575 1.531075 0.164737 10 1 0 3.872885 0.274086 -0.408141 11 1 0 2.974692 -1.293603 -0.153128 12 6 0 -1.870223 -0.454342 -0.168950 13 6 0 -2.956149 0.219133 0.146444 14 1 0 -1.890575 -1.531075 -0.164737 15 1 0 -3.872885 -0.274086 0.408141 16 1 0 -2.974692 1.293603 0.153128 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9022882 1.3639648 1.3467316 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0963281743 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609550964 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77124 -0.71180 -0.63156 Alpha occ. eigenvalues -- -0.55833 -0.54968 -0.47881 -0.46002 -0.44105 Alpha occ. eigenvalues -- -0.40209 -0.40155 -0.38036 -0.35152 -0.34130 Alpha occ. eigenvalues -- -0.32612 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19681 0.20895 0.24106 0.29672 0.31575 Alpha virt. eigenvalues -- 0.37752 0.38180 0.48663 0.50981 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54916 0.58122 0.60406 0.60608 Alpha virt. eigenvalues -- 0.65288 0.67154 0.68468 0.69648 0.70107 Alpha virt. eigenvalues -- 0.75209 0.76908 0.79561 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90946 0.91329 0.94478 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97902 1.00196 1.11375 Alpha virt. eigenvalues -- 1.18443 1.19744 1.31241 1.32491 1.34815 Alpha virt. eigenvalues -- 1.37444 1.47137 1.49151 1.60022 1.61909 Alpha virt. eigenvalues -- 1.68260 1.71862 1.75975 1.84557 1.91047 Alpha virt. eigenvalues -- 1.92673 1.95282 2.00616 2.00720 2.02936 Alpha virt. eigenvalues -- 2.10831 2.14562 2.21386 2.25213 2.26407 Alpha virt. eigenvalues -- 2.37027 2.38032 2.43400 2.47895 2.51596 Alpha virt. eigenvalues -- 2.61168 2.64073 2.79173 2.80636 2.87297 Alpha virt. eigenvalues -- 2.94859 4.11923 4.14381 4.19009 4.33370 Alpha virt. eigenvalues -- 4.40021 4.51777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051619 0.355152 0.364658 0.369335 -0.043167 -0.038299 2 C 0.355152 5.051619 -0.043167 -0.038299 0.364658 0.369335 3 H 0.364658 -0.043167 0.592237 -0.035787 0.006391 -0.004718 4 H 0.369335 -0.038299 -0.035787 0.594808 -0.004718 0.005538 5 H -0.043167 0.364658 0.006391 -0.004718 0.592237 -0.035787 6 H -0.038299 0.369335 -0.004718 0.005538 -0.035787 0.594808 7 C -0.043184 0.389189 0.000360 -0.002160 -0.031332 -0.037300 8 C -0.002436 -0.032583 0.002033 0.000078 0.001492 -0.007217 9 H -0.001887 -0.057351 -0.000183 0.003950 -0.002381 0.005544 10 H -0.000113 0.005339 -0.000066 0.000005 -0.000224 0.000047 11 H 0.000233 -0.013609 0.000101 0.000025 0.000174 0.007232 12 C 0.389189 -0.043184 -0.031332 -0.037300 0.000360 -0.002160 13 C -0.032583 -0.002436 0.001492 -0.007217 0.002033 0.000078 14 H -0.057351 -0.001887 -0.002381 0.005544 -0.000183 0.003950 15 H 0.005339 -0.000113 -0.000224 0.000047 -0.000066 0.000005 16 H -0.013609 0.000233 0.000174 0.007232 0.000101 0.000025 7 8 9 10 11 12 1 C -0.043184 -0.002436 -0.001887 -0.000113 0.000233 0.389189 2 C 0.389189 -0.032583 -0.057351 0.005339 -0.013609 -0.043184 3 H 0.000360 0.002033 -0.000183 -0.000066 0.000101 -0.031332 4 H -0.002160 0.000078 0.003950 0.000005 0.000025 -0.037300 5 H -0.031332 0.001492 -0.002381 -0.000224 0.000174 0.000360 6 H -0.037300 -0.007217 0.005544 0.000047 0.007232 -0.002160 7 C 4.758389 0.696089 0.368938 -0.024945 -0.035495 0.004246 8 C 0.696089 4.993738 -0.049094 0.366698 0.370531 -0.000024 9 H 0.368938 -0.049094 0.610546 -0.008985 0.006651 0.000007 10 H -0.024945 0.366698 -0.008985 0.570567 -0.045751 0.000002 11 H -0.035495 0.370531 0.006651 -0.045751 0.575945 -0.000013 12 C 0.004246 -0.000024 0.000007 0.000002 -0.000013 4.758389 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696089 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368938 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024945 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035495 13 14 15 16 1 C -0.032583 -0.057351 0.005339 -0.013609 2 C -0.002436 -0.001887 -0.000113 0.000233 3 H 0.001492 -0.002381 -0.000224 0.000174 4 H -0.007217 0.005544 0.000047 0.007232 5 H 0.002033 -0.000183 -0.000066 0.000101 6 H 0.000078 0.003950 0.000005 0.000025 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 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 0.696089 0.368938 -0.024945 -0.035495 13 C 4.993738 -0.049094 0.366698 0.370531 14 H -0.049094 0.610546 -0.008985 0.006651 15 H 0.366698 -0.008985 0.570567 -0.045751 16 H 0.370531 0.006651 -0.045751 0.575945 Mulliken charges: 1 1 C -0.302897 2 C -0.302897 3 H 0.150413 4 H 0.138917 5 H 0.150413 6 H 0.138917 7 C -0.042769 8 C -0.339303 9 H 0.124238 10 H 0.137426 11 H 0.133974 12 C -0.042769 13 C -0.339303 14 H 0.124238 15 H 0.137426 16 H 0.133974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013567 2 C -0.013567 7 C 0.081470 8 C -0.067902 12 C 0.081470 13 C -0.067902 Electronic spatial extent (au): = 908.1417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6247 ZZ= -40.3348 XY= 0.1196 XZ= -1.2069 YZ= 0.2581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5063 ZZ= -2.2037 XY= 0.1196 XZ= -1.2069 YZ= 0.2581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8838 YYYY= -98.7780 ZZZZ= -86.3584 XXXY= 6.2799 XXXZ= -27.8259 YYYX= -0.9365 YYYZ= 0.2209 ZZZX= 0.0981 ZZZY= 1.1439 XXYY= -182.6219 XXZZ= -209.6455 YYZZ= -33.1640 XXYZ= -1.1806 YYXZ= -0.2551 ZZXY= 0.1616 N-N= 2.130963281743D+02 E-N=-9.683930460318D+02 KE= 2.325009966203D+02 Symmetry AG KE= 1.178148045376D+02 Symmetry AU KE= 1.146861920828D+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 -0.003636753 -0.008626706 0.012351461 2 6 0.003636753 0.008626706 -0.012351461 3 1 0.002825045 -0.002091388 -0.007719718 4 1 -0.001009456 0.008122406 -0.001362063 5 1 -0.002825045 0.002091388 0.007719718 6 1 0.001009456 -0.008122406 0.001362063 7 6 -0.019014223 -0.001649323 0.007159782 8 6 0.010360325 -0.004731367 -0.002932511 9 1 0.000396868 0.010235684 -0.000321870 10 1 0.008664399 0.004419832 -0.002533967 11 1 0.000119063 -0.010012578 0.000021882 12 6 0.019014223 0.001649323 -0.007159782 13 6 -0.010360325 0.004731367 0.002932511 14 1 -0.000396868 -0.010235684 0.000321870 15 1 -0.008664399 -0.004419832 0.002533967 16 1 -0.000119063 0.010012578 -0.000021882 ------------------------------------------------------------------- Cartesian Forces: Max 0.019014223 RMS 0.007191345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022383968 RMS 0.005330185 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 --- 0.00230 0.00647 0.00647 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27429 0.31453 0.31453 Eigenvalues --- 0.35321 0.35321 0.35429 0.35429 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62898 0.62898 RFO step: Lambda=-4.26134752D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02357028 RMS(Int)= 0.00008662 Iteration 2 RMS(Cart)= 0.00008946 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001648 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93405 0.00017 0.00000 0.00061 0.00061 2.93466 R2 2.05157 0.00844 0.00000 0.02361 0.02361 2.07518 R3 2.04984 0.00826 0.00000 0.02303 0.02303 2.07287 R4 2.85157 -0.00058 0.00000 -0.00182 -0.00182 2.84974 R5 2.05157 0.00844 0.00000 0.02361 0.02361 2.07518 R6 2.04984 0.00826 0.00000 0.02303 0.02303 2.07287 R7 2.85157 -0.00058 0.00000 -0.00182 -0.00182 2.84974 R8 2.48718 0.02238 0.00000 0.03535 0.03535 2.52253 R9 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R10 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R11 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 R12 2.48718 0.02238 0.00000 0.03535 0.03535 2.52253 R13 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 A1 1.89072 -0.00106 0.00000 -0.00467 -0.00469 1.88603 A2 1.90973 -0.00025 0.00000 0.00210 0.00208 1.91180 A3 1.94344 0.00304 0.00000 0.01630 0.01626 1.95971 A4 1.87986 -0.00006 0.00000 -0.00953 -0.00955 1.87031 A5 1.91912 -0.00054 0.00000 -0.00034 -0.00035 1.91876 A6 1.91964 -0.00122 0.00000 -0.00469 -0.00475 1.91489 A7 1.89072 -0.00106 0.00000 -0.00467 -0.00469 1.88603 A8 1.90973 -0.00025 0.00000 0.00210 0.00208 1.91180 A9 1.94344 0.00304 0.00000 0.01630 0.01626 1.95971 A10 1.87986 -0.00006 0.00000 -0.00953 -0.00955 1.87031 A11 1.91912 -0.00054 0.00000 -0.00034 -0.00035 1.91876 A12 1.91964 -0.00122 0.00000 -0.00469 -0.00475 1.91489 A13 2.17816 0.00160 0.00000 0.00712 0.00712 2.18529 A14 2.01617 -0.00052 0.00000 -0.00190 -0.00191 2.01426 A15 2.08871 -0.00108 0.00000 -0.00526 -0.00527 2.08345 A16 2.12699 0.00035 0.00000 0.00214 0.00214 2.12914 A17 2.12626 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A18 2.02993 -0.00010 0.00000 -0.00061 -0.00061 2.02932 A19 2.17816 0.00160 0.00000 0.00712 0.00712 2.18529 A20 2.01617 -0.00052 0.00000 -0.00190 -0.00191 2.01426 A21 2.08871 -0.00108 0.00000 -0.00526 -0.00527 2.08345 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12914 A23 2.12626 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A24 2.02993 -0.00010 0.00000 -0.00061 -0.00061 2.02932 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09668 -0.00081 0.00000 -0.01288 -0.01289 -1.10958 D3 1.02912 -0.00052 0.00000 -0.00665 -0.00663 1.02249 D4 1.09668 0.00081 0.00000 0.01288 0.01289 1.10958 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01579 0.00029 0.00000 0.00623 0.00626 -1.00952 D7 -1.02912 0.00052 0.00000 0.00665 0.00663 -1.02249 D8 1.01579 -0.00029 0.00000 -0.00623 -0.00626 1.00952 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00097 0.00028 0.00000 0.01124 0.01122 2.01220 D11 -1.12240 0.00035 0.00000 0.01425 0.01424 -1.10816 D12 -2.18644 0.00056 0.00000 0.01570 0.01570 -2.17074 D13 0.97338 0.00063 0.00000 0.01871 0.01871 0.99209 D14 -0.11907 -0.00059 0.00000 0.00094 0.00095 -0.11812 D15 3.04075 -0.00053 0.00000 0.00395 0.00396 3.04471 D16 -2.00097 -0.00028 0.00000 -0.01124 -0.01122 -2.01220 D17 1.12240 -0.00035 0.00000 -0.01425 -0.01424 1.10816 D18 2.18644 -0.00056 0.00000 -0.01570 -0.01570 2.17074 D19 -0.97338 -0.00063 0.00000 -0.01871 -0.01871 -0.99209 D20 0.11907 0.00059 0.00000 -0.00094 -0.00095 0.11812 D21 -3.04075 0.00053 0.00000 -0.00395 -0.00396 -3.04471 D22 3.12572 -0.00008 0.00000 -0.00304 -0.00304 3.12268 D23 -0.01931 -0.00009 0.00000 -0.00307 -0.00307 -0.02238 D24 0.00306 -0.00002 0.00000 0.00004 0.00004 0.00310 D25 3.14122 -0.00002 0.00000 0.00001 0.00001 3.14123 D26 -3.12572 0.00008 0.00000 0.00304 0.00304 -3.12268 D27 0.01931 0.00009 0.00000 0.00307 0.00307 0.02238 D28 -0.00306 0.00002 0.00000 -0.00004 -0.00004 -0.00310 D29 -3.14122 0.00002 0.00000 -0.00001 -0.00001 -3.14123 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078250 0.001800 NO RMS Displacement 0.023537 0.001200 NO Predicted change in Energy=-2.157531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551187 0.168464 -0.520317 2 6 0 0.551187 -0.168464 0.520317 3 1 0 -0.216316 -0.195204 -1.500887 4 1 0 -0.660939 1.257032 -0.599061 5 1 0 0.216316 0.195204 1.500887 6 1 0 0.660939 -1.257032 0.599061 7 6 0 1.879386 0.452565 0.167712 8 6 0 2.986532 -0.224251 -0.145360 9 1 0 1.898374 1.544024 0.158321 10 1 0 3.914293 0.278708 -0.408635 11 1 0 3.010913 -1.312917 -0.147988 12 6 0 -1.879386 -0.452565 -0.167712 13 6 0 -2.986532 0.224251 0.145360 14 1 0 -1.898374 -1.544024 -0.158321 15 1 0 -3.914293 -0.278708 0.408635 16 1 0 -3.010913 1.312917 0.147988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552954 0.000000 3 H 1.098140 2.162184 0.000000 4 H 1.096917 2.180434 1.766344 0.000000 5 H 2.162184 1.098140 3.057816 2.511341 0.000000 6 H 2.180434 1.096917 2.511341 3.082755 1.766344 7 C 2.542003 1.508019 2.756047 2.772789 2.146949 8 C 3.579144 2.525301 3.478007 3.962838 3.249641 9 H 2.890166 2.208748 3.201531 2.684412 2.539905 10 H 4.468236 3.517584 4.298783 4.682534 4.162725 11 H 3.875780 2.794040 3.673503 4.504509 3.578127 12 C 1.508019 2.542003 2.146949 2.143221 2.756047 13 C 2.525301 3.579144 3.249641 2.651261 3.478007 14 H 2.208748 2.890166 2.539905 3.093770 3.201531 15 H 3.517584 4.468236 4.162725 3.736076 4.298783 16 H 2.794040 3.875780 3.578127 2.466492 3.673503 6 7 8 9 10 6 H 0.000000 7 C 2.143221 0.000000 8 C 2.651261 1.334865 0.000000 9 H 3.093770 1.091665 2.098358 0.000000 10 H 3.736076 2.122086 1.087668 2.446711 0.000000 11 H 2.466492 2.120600 1.088942 3.081182 1.848595 12 C 2.772789 3.880739 4.871323 4.285339 5.844614 13 C 3.962838 4.871323 5.996930 5.060066 6.923241 14 H 2.684412 4.285339 5.060066 4.904242 6.096893 15 H 4.682534 5.844614 6.923241 6.096893 7.890843 16 H 4.504509 4.965442 6.198248 4.914734 7.024093 11 12 13 14 15 11 H 0.000000 12 C 4.965442 0.000000 13 C 6.198248 1.334865 0.000000 14 H 4.914734 1.091665 2.098358 0.000000 15 H 7.024093 2.122086 1.087668 2.446711 0.000000 16 H 6.576092 2.120600 1.088942 3.081182 1.848595 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551187 0.168464 -0.520317 2 6 0 0.551187 -0.168464 0.520317 3 1 0 -0.216316 -0.195204 -1.500887 4 1 0 -0.660939 1.257032 -0.599061 5 1 0 0.216316 0.195204 1.500887 6 1 0 0.660939 -1.257032 0.599061 7 6 0 1.879386 0.452565 0.167712 8 6 0 2.986532 -0.224251 -0.145360 9 1 0 1.898374 1.544024 0.158321 10 1 0 3.914293 0.278708 -0.408635 11 1 0 3.010913 -1.312917 -0.147988 12 6 0 -1.879386 -0.452565 -0.167712 13 6 0 -2.986532 0.224251 0.145360 14 1 0 -1.898374 -1.544024 -0.158321 15 1 0 -3.914293 -0.278708 0.408635 16 1 0 -3.010913 1.312917 0.147988 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8603308 1.3409262 1.3228287 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4206292535 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000093 0.000319 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611905 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 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 -0.001053594 -0.001720865 0.002941310 2 6 0.001053594 0.001720865 -0.002941310 3 1 -0.000039710 0.000278515 -0.000749390 4 1 0.000191279 0.000452917 -0.000370328 5 1 0.000039710 -0.000278515 0.000749390 6 1 -0.000191279 -0.000452917 0.000370328 7 6 -0.000946512 -0.001791238 0.000345776 8 6 -0.000546954 0.000964990 0.000247331 9 1 0.000669101 0.000001306 -0.000375374 10 1 -0.000532982 0.000033003 0.000319809 11 1 -0.000350258 0.000286573 0.000044656 12 6 0.000946512 0.001791238 -0.000345776 13 6 0.000546954 -0.000964990 -0.000247331 14 1 -0.000669101 -0.000001306 0.000375374 15 1 0.000532982 -0.000033003 -0.000319809 16 1 0.000350258 -0.000286573 -0.000044656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941310 RMS 0.000922874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979560 RMS 0.000581052 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3615D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00647 0.01712 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15915 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27341 0.30845 0.31453 Eigenvalues --- 0.34859 0.35321 0.35389 0.35429 0.36367 Eigenvalues --- 0.36369 0.36648 0.36698 0.36806 0.37723 Eigenvalues --- 0.62898 0.67109 RFO step: Lambda=-9.81191771D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01853. Iteration 1 RMS(Cart)= 0.00884820 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004643 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93466 -0.00152 -0.00001 -0.00541 -0.00542 2.92923 R2 2.07518 0.00056 -0.00044 0.00248 0.00204 2.07723 R3 2.07287 0.00046 -0.00043 0.00215 0.00172 2.07460 R4 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84396 R5 2.07518 0.00056 -0.00044 0.00248 0.00204 2.07723 R6 2.07287 0.00046 -0.00043 0.00215 0.00172 2.07460 R7 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84396 R8 2.52253 -0.00198 -0.00066 -0.00171 -0.00237 2.52016 R9 2.06295 0.00002 -0.00052 0.00112 0.00061 2.06355 R10 2.05539 -0.00052 -0.00050 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00029 -0.00050 0.00025 -0.00025 2.05756 R12 2.52253 -0.00198 -0.00066 -0.00171 -0.00237 2.52016 R13 2.06295 0.00002 -0.00052 0.00112 0.00061 2.06355 R14 2.05539 -0.00052 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00029 -0.00050 0.00025 -0.00025 2.05756 A1 1.88603 0.00012 0.00009 0.00110 0.00119 1.88722 A2 1.91180 -0.00009 -0.00004 0.00031 0.00026 1.91207 A3 1.95971 0.00036 -0.00030 0.00336 0.00305 1.96276 A4 1.87031 -0.00024 0.00018 -0.00536 -0.00518 1.86513 A5 1.91876 -0.00020 0.00001 -0.00106 -0.00106 1.91771 A6 1.91489 0.00003 0.00009 0.00123 0.00132 1.91621 A7 1.88603 0.00012 0.00009 0.00110 0.00119 1.88722 A8 1.91180 -0.00009 -0.00004 0.00031 0.00026 1.91207 A9 1.95971 0.00036 -0.00030 0.00336 0.00305 1.96276 A10 1.87031 -0.00024 0.00018 -0.00536 -0.00518 1.86513 A11 1.91876 -0.00020 0.00001 -0.00106 -0.00106 1.91771 A12 1.91489 0.00003 0.00009 0.00123 0.00132 1.91621 A13 2.18529 0.00000 -0.00013 0.00027 0.00014 2.18542 A14 2.01426 0.00077 0.00004 0.00467 0.00470 2.01896 A15 2.08345 -0.00077 0.00010 -0.00488 -0.00478 2.07867 A16 2.12914 -0.00019 -0.00004 -0.00106 -0.00110 2.12804 A17 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A18 2.02932 0.00044 0.00001 0.00270 0.00271 2.03202 A19 2.18529 0.00000 -0.00013 0.00027 0.00014 2.18542 A20 2.01426 0.00077 0.00004 0.00467 0.00470 2.01896 A21 2.08345 -0.00077 0.00010 -0.00488 -0.00478 2.07867 A22 2.12914 -0.00019 -0.00004 -0.00106 -0.00110 2.12804 A23 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A24 2.02932 0.00044 0.00001 0.00270 0.00271 2.03202 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10958 -0.00027 0.00024 -0.00560 -0.00537 -1.11494 D3 1.02249 -0.00005 0.00012 -0.00154 -0.00142 1.02107 D4 1.10958 0.00027 -0.00024 0.00560 0.00537 1.11494 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00952 0.00022 -0.00012 0.00406 0.00394 -1.00558 D7 -1.02249 0.00005 -0.00012 0.00154 0.00142 -1.02107 D8 1.00952 -0.00022 0.00012 -0.00406 -0.00394 1.00558 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.01220 0.00010 -0.00021 0.01762 0.01741 2.02961 D11 -1.10816 0.00005 -0.00026 0.01446 0.01420 -1.09396 D12 -2.17074 0.00034 -0.00029 0.02050 0.02021 -2.15053 D13 0.99209 0.00029 -0.00035 0.01735 0.01699 1.00908 D14 -0.11812 -0.00005 -0.00002 0.01407 0.01406 -0.10406 D15 3.04471 -0.00010 -0.00007 0.01092 0.01084 3.05555 D16 -2.01220 -0.00010 0.00021 -0.01762 -0.01741 -2.02961 D17 1.10816 -0.00005 0.00026 -0.01446 -0.01420 1.09396 D18 2.17074 -0.00034 0.00029 -0.02050 -0.02021 2.15053 D19 -0.99209 -0.00029 0.00035 -0.01735 -0.01699 -1.00908 D20 0.11812 0.00005 0.00002 -0.01407 -0.01406 0.10406 D21 -3.04471 0.00010 0.00007 -0.01092 -0.01084 -3.05555 D22 3.12268 0.00017 0.00006 0.00584 0.00589 3.12857 D23 -0.02238 0.00008 0.00006 0.00304 0.00310 -0.01928 D24 0.00310 0.00010 0.00000 0.00246 0.00246 0.00556 D25 3.14123 0.00001 0.00000 -0.00033 -0.00033 3.14090 D26 -3.12268 -0.00017 -0.00006 -0.00584 -0.00589 -3.12857 D27 0.02238 -0.00008 -0.00006 -0.00304 -0.00310 0.01928 D28 -0.00310 -0.00010 0.00000 -0.00246 -0.00246 -0.00556 D29 -3.14123 -0.00001 0.00000 0.00033 0.00033 -3.14090 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025479 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-5.067780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553842 0.170900 -0.514530 2 6 0 0.553842 -0.170900 0.514530 3 1 0 -0.225415 -0.184761 -1.501408 4 1 0 -0.662700 1.260792 -0.588808 5 1 0 0.225415 0.184761 1.501408 6 1 0 0.662700 -1.260792 0.588808 7 6 0 1.878210 0.450572 0.161376 8 6 0 2.987641 -0.224140 -0.142674 9 1 0 1.899221 1.542230 0.144838 10 1 0 3.914900 0.280890 -0.401905 11 1 0 3.013455 -1.312638 -0.138610 12 6 0 -1.878210 -0.450572 -0.161376 13 6 0 -2.987641 0.224140 0.142674 14 1 0 -1.899221 -1.542230 -0.144838 15 1 0 -3.914900 -0.280890 0.401905 16 1 0 -3.013455 1.312638 0.138610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550083 0.000000 3 H 1.099221 2.161352 0.000000 4 H 1.097830 2.178777 1.764562 0.000000 5 H 2.161352 1.099221 3.058872 2.513084 0.000000 6 H 2.178777 1.097830 2.513084 3.082506 1.764562 7 C 2.539674 1.504957 2.755674 2.770461 2.144311 8 C 3.582797 2.521533 3.488759 3.965986 3.240385 9 H 2.886664 2.209418 3.194793 2.679716 2.546493 10 H 4.471514 3.512930 4.309054 4.685035 4.152606 11 H 3.881728 2.789239 3.690475 4.509915 3.564411 12 C 1.504957 2.539674 2.144311 2.142178 2.755674 13 C 2.521533 3.582797 3.240385 2.648597 3.488759 14 H 2.209418 2.886664 2.546493 3.095646 3.194793 15 H 3.512930 4.471514 4.152606 3.732974 4.309054 16 H 2.789239 3.881728 3.564411 2.461275 3.690475 6 7 8 9 10 6 H 0.000000 7 C 2.142178 0.000000 8 C 2.648597 1.333611 0.000000 9 H 3.095646 1.091986 2.094609 0.000000 10 H 3.732974 2.119948 1.087228 2.439850 0.000000 11 H 2.461275 2.118415 1.088812 3.077683 1.849665 12 C 2.770461 3.876457 4.871153 4.281823 5.844058 13 C 3.965986 4.871153 5.998864 5.061500 6.924222 14 H 2.679716 4.281823 5.061500 4.901628 6.098675 15 H 4.685035 5.844058 6.924222 6.098675 7.890973 16 H 4.509915 4.967098 6.201126 4.918041 7.025579 11 12 13 14 15 11 H 0.000000 12 C 4.967098 0.000000 13 C 6.201126 1.333611 0.000000 14 H 4.918041 1.091986 2.094609 0.000000 15 H 7.025579 2.119948 1.087228 2.439850 0.000000 16 H 6.579709 2.118415 1.088812 3.077683 1.849665 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553842 0.170900 -0.514530 2 6 0 0.553842 -0.170900 0.514530 3 1 0 -0.225415 -0.184761 -1.501408 4 1 0 -0.662700 1.260792 -0.588808 5 1 0 0.225415 0.184761 1.501408 6 1 0 0.662700 -1.260792 0.588808 7 6 0 1.878210 0.450572 0.161376 8 6 0 2.987641 -0.224140 -0.142674 9 1 0 1.899221 1.542230 0.144838 10 1 0 3.914900 0.280890 -0.401905 11 1 0 3.013455 -1.312638 -0.138610 12 6 0 -1.878210 -0.450572 -0.161376 13 6 0 -2.987641 0.224140 0.142674 14 1 0 -1.899221 -1.542230 -0.144838 15 1 0 -3.914900 -0.280890 0.401905 16 1 0 -3.013455 1.312638 0.138610 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0012946 1.3411628 1.3223115 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5723234449 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000185 0.000078 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611678923 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 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 -0.000128544 -0.000548108 0.000947573 2 6 0.000128544 0.000548108 -0.000947573 3 1 -0.000046203 0.000183999 -0.000192680 4 1 0.000021143 -0.000014317 -0.000093979 5 1 0.000046203 -0.000183999 0.000192680 6 1 -0.000021143 0.000014317 0.000093979 7 6 -0.000292024 -0.000294504 0.000186422 8 6 0.000277426 0.000057601 0.000121964 9 1 0.000114805 -0.000135187 -0.000178952 10 1 -0.000231878 -0.000049288 0.000102694 11 1 -0.000071708 0.000190112 -0.000048613 12 6 0.000292024 0.000294504 -0.000186422 13 6 -0.000277426 -0.000057601 -0.000121964 14 1 -0.000114805 0.000135187 0.000178952 15 1 0.000231878 0.000049288 -0.000102694 16 1 0.000071708 -0.000190112 0.000048613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947573 RMS 0.000271817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396899 RMS 0.000140608 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.70D-05 DEPred=-5.07D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6534D-01 1.7863D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00647 0.01702 0.01706 Eigenvalues --- 0.03147 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04992 0.05405 0.09178 0.09291 Eigenvalues --- 0.12813 0.12876 0.15555 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21296 0.21948 Eigenvalues --- 0.22000 0.22036 0.27205 0.31453 0.31810 Eigenvalues --- 0.35049 0.35321 0.35429 0.35489 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37326 Eigenvalues --- 0.62898 0.68181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.65246515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50509 -0.50509 Iteration 1 RMS(Cart)= 0.01140901 RMS(Int)= 0.00004619 Iteration 2 RMS(Cart)= 0.00006520 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92923 -0.00040 -0.00274 -0.00026 -0.00300 2.92623 R2 2.07723 0.00010 0.00103 -0.00003 0.00101 2.07823 R3 2.07460 -0.00001 0.00087 -0.00040 0.00048 2.07507 R4 2.84396 -0.00031 -0.00292 0.00052 -0.00240 2.84156 R5 2.07723 0.00010 0.00103 -0.00003 0.00101 2.07823 R6 2.07460 -0.00001 0.00087 -0.00040 0.00048 2.07507 R7 2.84396 -0.00031 -0.00292 0.00052 -0.00240 2.84156 R8 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R9 2.06355 -0.00013 0.00031 -0.00043 -0.00013 2.06343 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R13 2.06355 -0.00013 0.00031 -0.00043 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 1.88722 -0.00004 0.00060 -0.00014 0.00046 1.88768 A2 1.91207 -0.00003 0.00013 0.00039 0.00051 1.91258 A3 1.96276 0.00033 0.00154 0.00213 0.00367 1.96643 A4 1.86513 -0.00006 -0.00262 -0.00136 -0.00397 1.86115 A5 1.91771 -0.00010 -0.00053 -0.00012 -0.00066 1.91705 A6 1.91621 -0.00011 0.00066 -0.00107 -0.00041 1.91579 A7 1.88722 -0.00004 0.00060 -0.00014 0.00046 1.88768 A8 1.91207 -0.00003 0.00013 0.00039 0.00051 1.91258 A9 1.96276 0.00033 0.00154 0.00213 0.00367 1.96643 A10 1.86513 -0.00006 -0.00262 -0.00136 -0.00397 1.86115 A11 1.91771 -0.00010 -0.00053 -0.00012 -0.00066 1.91705 A12 1.91621 -0.00011 0.00066 -0.00107 -0.00041 1.91579 A13 2.18542 0.00015 0.00007 0.00107 0.00114 2.18656 A14 2.01896 0.00009 0.00237 -0.00062 0.00175 2.02071 A15 2.07867 -0.00024 -0.00242 -0.00044 -0.00286 2.07581 A16 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A17 2.12311 -0.00002 -0.00082 0.00037 -0.00046 2.12265 A18 2.03202 0.00008 0.00137 -0.00016 0.00121 2.03323 A19 2.18542 0.00015 0.00007 0.00107 0.00114 2.18656 A20 2.01896 0.00009 0.00237 -0.00062 0.00175 2.02071 A21 2.07867 -0.00024 -0.00242 -0.00044 -0.00286 2.07581 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12311 -0.00002 -0.00082 0.00037 -0.00046 2.12265 A24 2.03202 0.00008 0.00137 -0.00016 0.00121 2.03323 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11494 -0.00011 -0.00271 -0.00148 -0.00419 -1.11914 D3 1.02107 -0.00006 -0.00072 -0.00112 -0.00184 1.01923 D4 1.11494 0.00011 0.00271 0.00148 0.00419 1.11914 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00558 0.00006 0.00199 0.00036 0.00236 -1.00322 D7 -1.02107 0.00006 0.00072 0.00112 0.00184 -1.01923 D8 1.00558 -0.00006 -0.00199 -0.00036 -0.00236 1.00322 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.02961 0.00009 0.00880 0.01266 0.02146 2.05107 D11 -1.09396 0.00007 0.00717 0.01236 0.01953 -1.07443 D12 -2.15053 0.00019 0.01021 0.01382 0.02403 -2.12650 D13 1.00908 0.00017 0.00858 0.01352 0.02210 1.03119 D14 -0.10406 -0.00002 0.00710 0.01147 0.01857 -0.08549 D15 3.05555 -0.00003 0.00547 0.01117 0.01664 3.07219 D16 -2.02961 -0.00009 -0.00880 -0.01266 -0.02146 -2.05107 D17 1.09396 -0.00007 -0.00717 -0.01236 -0.01953 1.07443 D18 2.15053 -0.00019 -0.01021 -0.01382 -0.02403 2.12650 D19 -1.00908 -0.00017 -0.00858 -0.01352 -0.02210 -1.03119 D20 0.10406 0.00002 -0.00710 -0.01147 -0.01857 0.08549 D21 -3.05555 0.00003 -0.00547 -0.01117 -0.01664 -3.07219 D22 3.12857 0.00004 0.00297 -0.00004 0.00293 3.13150 D23 -0.01928 0.00007 0.00156 0.00234 0.00390 -0.01538 D24 0.00556 0.00002 0.00124 -0.00035 0.00090 0.00646 D25 3.14090 0.00005 -0.00017 0.00203 0.00187 -3.14042 D26 -3.12857 -0.00004 -0.00297 0.00004 -0.00293 -3.13150 D27 0.01928 -0.00007 -0.00156 -0.00234 -0.00390 0.01538 D28 -0.00556 -0.00002 -0.00124 0.00035 -0.00090 -0.00646 D29 -3.14090 -0.00005 0.00017 -0.00203 -0.00187 3.14042 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031235 0.001800 NO RMS Displacement 0.011401 0.001200 NO Predicted change in Energy=-1.644156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557336 0.174441 -0.508336 2 6 0 0.557336 -0.174441 0.508336 3 1 0 -0.235878 -0.171619 -1.501494 4 1 0 -0.666067 1.265064 -0.575432 5 1 0 0.235878 0.171619 1.501494 6 1 0 0.666067 -1.265064 0.575432 7 6 0 1.879796 0.447654 0.154531 8 6 0 2.993451 -0.224711 -0.138287 9 1 0 1.899303 1.539083 0.128309 10 1 0 3.919367 0.282644 -0.395949 11 1 0 3.022885 -1.312786 -0.126688 12 6 0 -1.879796 -0.447654 -0.154531 13 6 0 -2.993451 0.224711 0.138287 14 1 0 -1.899303 -1.539083 -0.128309 15 1 0 -3.919367 -0.282644 0.395949 16 1 0 -3.022885 1.312786 0.126688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548494 0.000000 3 H 1.099753 2.160697 0.000000 4 H 1.098081 2.177944 1.762586 0.000000 5 H 2.160697 1.099753 3.059134 2.514507 0.000000 6 H 2.177944 1.098081 2.514507 3.082307 1.762586 7 C 2.540404 1.503688 2.757171 2.771718 2.143122 8 C 3.592263 2.520973 3.505669 3.975248 3.232672 9 H 2.881431 2.209402 3.184612 2.674222 2.553933 10 H 4.479421 3.511397 4.323730 4.692928 4.144962 11 H 3.895572 2.788909 3.716435 4.522726 3.552724 12 C 1.503688 2.540404 2.143122 2.140957 2.757171 13 C 2.520973 3.592263 3.232672 2.647347 3.505669 14 H 2.209402 2.881431 2.553933 3.095808 3.184612 15 H 3.511397 4.479421 4.144962 3.731346 4.323730 16 H 2.788909 3.895572 3.552724 2.459643 3.716435 6 7 8 9 10 6 H 0.000000 7 C 2.140957 0.000000 8 C 2.647347 1.333434 0.000000 9 H 3.095808 1.091918 2.092655 0.000000 10 H 3.731346 2.118988 1.086793 2.436011 0.000000 11 H 2.459643 2.117755 1.088535 3.075812 1.849751 12 C 2.771718 3.877064 4.878371 4.278868 5.849950 13 C 3.975248 4.878371 6.010114 5.066233 6.933673 14 H 2.674222 4.278868 5.066233 4.895954 6.103052 15 H 4.692928 5.849950 6.933673 6.103052 7.898887 16 H 4.522726 4.978504 6.215337 4.927387 7.037699 11 12 13 14 15 11 H 0.000000 12 C 4.978504 0.000000 13 C 6.215337 1.333434 0.000000 14 H 4.927387 1.091918 2.092655 0.000000 15 H 7.037699 2.118988 1.086793 2.436011 0.000000 16 H 6.596148 2.117755 1.088535 3.075812 1.849751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557336 0.174441 -0.508336 2 6 0 0.557336 -0.174441 0.508336 3 1 0 -0.235878 -0.171619 -1.501494 4 1 0 -0.666067 1.265064 -0.575432 5 1 0 0.235878 0.171619 1.501494 6 1 0 0.666067 -1.265064 0.575432 7 6 0 1.879796 0.447654 0.154531 8 6 0 2.993451 -0.224711 -0.138287 9 1 0 1.899303 1.539083 0.128309 10 1 0 3.919367 0.282644 -0.395949 11 1 0 3.022885 -1.312786 -0.126688 12 6 0 -1.879796 -0.447654 -0.154531 13 6 0 -2.993451 0.224711 0.138287 14 1 0 -1.899303 -1.539083 -0.128309 15 1 0 -3.919367 -0.282644 0.395949 16 1 0 -3.022885 1.312786 0.126688 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655340 1.3376819 1.3180095 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5523335830 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000101 0.000177 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698243 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 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 0.000324787 0.000223693 -0.000245734 2 6 -0.000324787 -0.000223693 0.000245734 3 1 -0.000065081 0.000002271 0.000044188 4 1 -0.000021625 -0.000067232 0.000080842 5 1 0.000065081 -0.000002271 -0.000044188 6 1 0.000021625 0.000067232 -0.000080842 7 6 0.000190270 0.000247066 -0.000139983 8 6 0.000032076 -0.000151969 0.000070403 9 1 -0.000113492 -0.000030227 -0.000013757 10 1 0.000038679 0.000000653 0.000021765 11 1 0.000048750 0.000001372 -0.000031183 12 6 -0.000190270 -0.000247066 0.000139983 13 6 -0.000032076 0.000151969 -0.000070403 14 1 0.000113492 0.000030227 0.000013757 15 1 -0.000038679 -0.000000653 -0.000021765 16 1 -0.000048750 -0.000001372 0.000031183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324787 RMS 0.000128914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227106 RMS 0.000063492 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= -1.93D-05 DEPred=-1.64D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6534D-01 2.1808D-01 Trust test= 1.18D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00322 0.00647 0.01692 0.01703 Eigenvalues --- 0.03128 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04031 0.05394 0.05427 0.09193 0.09333 Eigenvalues --- 0.12841 0.12904 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16898 0.21790 0.21943 Eigenvalues --- 0.22000 0.22043 0.27231 0.31453 0.33638 Eigenvalues --- 0.35264 0.35321 0.35429 0.35822 0.36367 Eigenvalues --- 0.36528 0.36648 0.36756 0.36806 0.37484 Eigenvalues --- 0.62898 0.69610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.89671906D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36498 -0.48806 0.12309 Iteration 1 RMS(Cart)= 0.00608955 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92623 0.00000 -0.00043 -0.00036 -0.00079 2.92544 R2 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R3 2.07507 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R4 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R5 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R6 2.07507 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R8 2.51982 0.00016 0.00017 -0.00004 0.00013 2.51996 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51982 0.00016 0.00017 -0.00004 0.00013 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A2 1.91258 0.00002 0.00016 0.00013 0.00029 1.91287 A3 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96664 A4 1.86115 0.00002 -0.00081 0.00068 -0.00013 1.86102 A5 1.91705 -0.00002 -0.00011 -0.00046 -0.00057 1.91648 A6 1.91579 -0.00001 -0.00031 0.00009 -0.00022 1.91558 A7 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A8 1.91258 0.00002 0.00016 0.00013 0.00029 1.91287 A9 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96664 A10 1.86115 0.00002 -0.00081 0.00068 -0.00013 1.86102 A11 1.91705 -0.00002 -0.00011 -0.00046 -0.00057 1.91648 A12 1.91579 -0.00001 -0.00031 0.00009 -0.00022 1.91558 A13 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A14 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A15 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A16 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00003 0.00032 0.00036 2.12300 A18 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 A19 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A20 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A21 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A22 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00036 2.12300 A24 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11914 0.00005 -0.00087 0.00110 0.00023 -1.11891 D3 1.01923 0.00003 -0.00050 0.00079 0.00030 1.01953 D4 1.11914 -0.00005 0.00087 -0.00110 -0.00023 1.11891 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00322 -0.00002 0.00038 -0.00030 0.00007 -1.00315 D7 -1.01923 -0.00003 0.00050 -0.00079 -0.00030 -1.01953 D8 1.00322 0.00002 -0.00038 0.00030 -0.00007 1.00315 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.05107 0.00005 0.00569 0.00628 0.01197 2.06304 D11 -1.07443 0.00002 0.00538 0.00436 0.00974 -1.06469 D12 -2.12650 0.00004 0.00628 0.00595 0.01223 -2.11426 D13 1.03119 0.00002 0.00597 0.00403 0.01001 1.04119 D14 -0.08549 0.00005 0.00505 0.00656 0.01161 -0.07388 D15 3.07219 0.00003 0.00474 0.00464 0.00939 3.08158 D16 -2.05107 -0.00005 -0.00569 -0.00628 -0.01197 -2.06304 D17 1.07443 -0.00002 -0.00538 -0.00436 -0.00974 1.06469 D18 2.12650 -0.00004 -0.00628 -0.00595 -0.01223 2.11426 D19 -1.03119 -0.00002 -0.00597 -0.00403 -0.01001 -1.04119 D20 0.08549 -0.00005 -0.00505 -0.00656 -0.01161 0.07388 D21 -3.07219 -0.00003 -0.00474 -0.00464 -0.00939 -3.08158 D22 3.13150 0.00003 0.00034 0.00230 0.00264 3.13414 D23 -0.01538 0.00003 0.00104 0.00112 0.00216 -0.01322 D24 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D25 -3.14042 0.00000 0.00072 -0.00084 -0.00012 -3.14054 D26 -3.13150 -0.00003 -0.00034 -0.00230 -0.00264 -3.13414 D27 0.01538 -0.00003 -0.00104 -0.00112 -0.00216 0.01322 D28 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D29 3.14042 0.00000 -0.00072 0.00084 0.00012 3.14054 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016070 0.001800 NO RMS Displacement 0.006088 0.001200 NO Predicted change in Energy=-2.433866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558782 0.176830 -0.505597 2 6 0 0.558782 -0.176830 0.505597 3 1 0 -0.241216 -0.165110 -1.501480 4 1 0 -0.667499 1.267725 -0.567806 5 1 0 0.241216 0.165110 1.501480 6 1 0 0.667499 -1.267725 0.567806 7 6 0 1.880534 0.446247 0.150426 8 6 0 2.996426 -0.225179 -0.136288 9 1 0 1.897785 1.537580 0.119806 10 1 0 3.922044 0.283223 -0.392917 11 1 0 3.028341 -1.313103 -0.120091 12 6 0 -1.880534 -0.446247 -0.150426 13 6 0 -2.996426 0.225179 0.136288 14 1 0 -1.897785 -1.537580 -0.119806 15 1 0 -3.922044 -0.283223 0.392917 16 1 0 -3.028341 1.313103 0.120091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548076 0.000000 3 H 1.099797 2.160670 0.000000 4 H 1.098062 2.177774 1.762520 0.000000 5 H 2.160670 1.099797 3.059339 2.514651 0.000000 6 H 2.177774 1.098062 2.514651 3.082262 1.762520 7 C 2.540318 1.503795 2.757603 2.771851 2.142836 8 C 3.596874 2.521202 3.514212 3.979864 3.228899 9 H 2.877063 2.209290 3.178529 2.669516 2.556740 10 H 4.483505 3.511482 4.331588 4.697205 4.141399 11 H 3.903327 2.789502 3.730432 4.529939 3.547205 12 C 1.503795 2.540318 2.142836 2.140878 2.757603 13 C 2.521202 3.596874 3.228899 2.646989 3.514212 14 H 2.209290 2.877063 2.556740 3.095810 3.178529 15 H 3.511482 4.483505 4.141399 3.731018 4.331588 16 H 2.789502 3.903327 3.547205 2.459438 3.730432 6 7 8 9 10 6 H 0.000000 7 C 2.140878 0.000000 8 C 2.646989 1.333503 0.000000 9 H 3.095810 1.091899 2.092824 0.000000 10 H 3.731018 2.118859 1.086785 2.435964 0.000000 11 H 2.459438 2.118006 1.088512 3.076052 1.849702 12 C 2.771851 3.877201 4.881988 4.276013 5.853276 13 C 3.979864 4.881988 6.015928 5.067146 6.938923 14 H 2.669516 4.276013 5.067146 4.890846 6.104124 15 H 4.697205 5.853276 6.938923 6.104124 7.903678 16 H 4.529939 4.984918 6.223331 4.931238 7.044975 11 12 13 14 15 11 H 0.000000 12 C 4.984918 0.000000 13 C 6.223331 1.333503 0.000000 14 H 4.931238 1.091899 2.092824 0.000000 15 H 7.044975 2.118859 1.086785 2.435964 0.000000 16 H 6.605909 2.118006 1.088512 3.076052 1.849702 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558782 0.176830 -0.505597 2 6 0 0.558782 -0.176830 0.505597 3 1 0 -0.241216 -0.165110 -1.501480 4 1 0 -0.667499 1.267725 -0.567806 5 1 0 0.241216 0.165110 1.501480 6 1 0 0.667499 -1.267725 0.567806 7 6 0 1.880534 0.446247 0.150426 8 6 0 2.996426 -0.225179 -0.136288 9 1 0 1.897785 1.537580 0.119806 10 1 0 3.922044 0.283223 -0.392917 11 1 0 3.028341 -1.313103 -0.120091 12 6 0 -1.880534 -0.446247 -0.150426 13 6 0 -2.996426 0.225179 0.136288 14 1 0 -1.897785 -1.537580 -0.119806 15 1 0 -3.922044 -0.283223 0.392917 16 1 0 -3.028341 1.313103 0.120091 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2393973 1.3359496 1.3157953 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5193239425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000084 0.000106 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611701884 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0103 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 0.000184031 0.000186161 -0.000219729 2 6 -0.000184031 -0.000186161 0.000219729 3 1 -0.000032798 -0.000014049 0.000051722 4 1 -0.000015663 -0.000051496 0.000058710 5 1 0.000032798 0.000014049 -0.000051722 6 1 0.000015663 0.000051496 -0.000058710 7 6 0.000227125 0.000129106 -0.000047826 8 6 -0.000031118 -0.000046382 0.000065840 9 1 -0.000081495 -0.000015785 -0.000003822 10 1 0.000043074 -0.000006221 -0.000021425 11 1 0.000025202 -0.000004829 -0.000021269 12 6 -0.000227125 -0.000129106 0.000047826 13 6 0.000031118 0.000046382 -0.000065840 14 1 0.000081495 0.000015785 0.000003822 15 1 -0.000043074 0.000006221 0.000021425 16 1 -0.000025202 0.000004829 0.000021269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227125 RMS 0.000094750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195343 RMS 0.000046230 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= -3.64D-06 DEPred=-2.43D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 5.6534D-01 1.1417D-01 Trust test= 1.50D+00 RLast= 3.81D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00647 0.01703 0.01747 Eigenvalues --- 0.03142 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05336 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12901 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16179 0.21768 0.21943 Eigenvalues --- 0.22000 0.22072 0.27562 0.31453 0.32496 Eigenvalues --- 0.35106 0.35321 0.35429 0.35459 0.36367 Eigenvalues --- 0.36417 0.36648 0.36706 0.36806 0.37802 Eigenvalues --- 0.62898 0.68534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.22840767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50233 -0.45380 -0.15684 0.10831 Iteration 1 RMS(Cart)= 0.00305325 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92544 0.00009 0.00004 0.00009 0.00014 2.92557 R2 2.07832 -0.00005 -0.00013 -0.00001 -0.00014 2.07817 R3 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84251 R5 2.07832 -0.00005 -0.00013 -0.00001 -0.00014 2.07817 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84251 R8 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A2 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A3 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A4 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A5 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A6 1.91558 -0.00001 -0.00027 0.00005 -0.00022 1.91536 A7 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A8 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A9 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A12 1.91558 -0.00001 -0.00027 0.00005 -0.00022 1.91536 A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A17 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A18 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D3 1.01953 0.00002 0.00021 0.00030 0.00052 1.02004 D4 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00315 -0.00002 -0.00028 -0.00002 -0.00030 -1.00345 D7 -1.01953 -0.00002 -0.00021 -0.00030 -0.00052 -1.02004 D8 1.00315 0.00002 0.00028 0.00002 0.00030 1.00345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06304 0.00001 0.00517 0.00049 0.00566 2.06870 D11 -1.06469 0.00002 0.00430 0.00139 0.00570 -1.05899 D12 -2.11426 0.00000 0.00512 0.00037 0.00549 -2.10878 D13 1.04119 0.00001 0.00426 0.00126 0.00552 1.04672 D14 -0.07388 0.00002 0.00521 0.00056 0.00577 -0.06811 D15 3.08158 0.00003 0.00435 0.00146 0.00581 3.08739 D16 -2.06304 -0.00001 -0.00517 -0.00049 -0.00566 -2.06870 D17 1.06469 -0.00002 -0.00430 -0.00139 -0.00570 1.05899 D18 2.11426 0.00000 -0.00512 -0.00037 -0.00549 2.10878 D19 -1.04119 -0.00001 -0.00426 -0.00126 -0.00552 -1.04672 D20 0.07388 -0.00002 -0.00521 -0.00056 -0.00577 0.06811 D21 -3.08158 -0.00003 -0.00435 -0.00146 -0.00581 -3.08739 D22 3.13414 -0.00002 0.00083 -0.00099 -0.00016 3.13398 D23 -0.01322 0.00001 0.00094 -0.00018 0.00076 -0.01246 D24 0.00681 -0.00001 -0.00004 -0.00006 -0.00011 0.00670 D25 -3.14054 0.00002 0.00006 0.00074 0.00081 -3.13974 D26 -3.13414 0.00002 -0.00083 0.00099 0.00016 -3.13398 D27 0.01322 -0.00001 -0.00094 0.00018 -0.00076 0.01246 D28 -0.00681 0.00001 0.00004 0.00006 0.00011 -0.00670 D29 3.14054 -0.00002 -0.00006 -0.00074 -0.00081 3.13974 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008041 0.001800 NO RMS Displacement 0.003053 0.001200 NO Predicted change in Energy=-7.430070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548147 0.000000 3 H 1.099721 2.160808 0.000000 4 H 1.097966 2.177848 1.762742 0.000000 5 H 2.160808 1.099721 3.059444 2.514559 0.000000 6 H 2.177848 1.097966 2.514559 3.082262 1.762742 7 C 2.540583 1.504189 2.758121 2.772198 2.142810 8 C 3.599292 2.521567 3.518494 3.982287 3.227247 9 H 2.874355 2.209210 3.174984 2.666613 2.558070 10 H 4.485442 3.511948 4.335057 4.699325 4.140286 11 H 3.907332 2.789979 3.737371 4.533643 3.544714 12 C 1.504189 2.540583 2.142810 2.140994 2.758121 13 C 2.521567 3.599292 3.227247 2.646958 3.518494 14 H 2.209210 2.874355 2.558070 3.095722 3.174984 15 H 3.511948 4.485442 4.140286 3.731100 4.335057 16 H 2.789979 3.907332 3.544714 2.459490 3.737371 6 7 8 9 10 6 H 0.000000 7 C 2.140994 0.000000 8 C 2.646958 1.333517 0.000000 9 H 3.095722 1.091866 2.093181 0.000000 10 H 3.731100 2.118957 1.086846 2.436628 0.000000 11 H 2.459490 2.118140 1.088507 3.076375 1.849594 12 C 2.772198 3.877826 4.884192 4.274429 5.855201 13 C 3.982287 4.884192 6.019107 5.067304 6.941771 14 H 2.666613 4.274429 5.067304 4.887565 6.104227 15 H 4.699325 5.855201 6.941771 6.104227 7.906275 16 H 4.533643 4.988496 6.227585 4.932839 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988496 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932839 1.091866 2.093181 0.000000 15 H 7.048860 2.118957 1.086846 2.436628 0.000000 16 H 6.611027 2.118140 1.088507 3.076375 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705937 1.3349194 1.3145441 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885670615 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000006 0.000055 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611702727 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0103 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 0.000015197 0.000015160 -0.000035158 2 6 -0.000015197 -0.000015160 0.000035158 3 1 0.000008400 0.000003581 0.000002390 4 1 -0.000001426 -0.000003836 0.000008542 5 1 -0.000008400 -0.000003581 -0.000002390 6 1 0.000001426 0.000003836 -0.000008542 7 6 0.000020448 -0.000006143 -0.000027249 8 6 -0.000014605 0.000014317 -0.000005791 9 1 -0.000008114 0.000002224 0.000016194 10 1 0.000009299 -0.000006640 0.000009537 11 1 0.000002820 -0.000005078 0.000005255 12 6 -0.000020448 0.000006143 0.000027249 13 6 0.000014605 -0.000014317 0.000005791 14 1 0.000008114 -0.000002224 -0.000016194 15 1 -0.000009299 0.000006640 -0.000009537 16 1 -0.000002820 0.000005078 -0.000005255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035158 RMS 0.000013137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015138 RMS 0.000006398 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= -8.44D-07 DEPred=-7.43D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.98D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00647 0.01704 0.01762 Eigenvalues --- 0.03142 0.03198 0.03198 0.03337 0.04028 Eigenvalues --- 0.04032 0.04856 0.05392 0.09220 0.09335 Eigenvalues --- 0.12841 0.12926 0.14617 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21617 0.21944 Eigenvalues --- 0.22000 0.22053 0.27305 0.30101 0.31453 Eigenvalues --- 0.35049 0.35321 0.35419 0.35429 0.36367 Eigenvalues --- 0.36424 0.36648 0.36708 0.36806 0.37867 Eigenvalues --- 0.62898 0.68107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.52860801D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90243 0.20087 -0.13709 0.03008 0.00371 Iteration 1 RMS(Cart)= 0.00008024 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07817 0.00000 -0.00002 0.00000 -0.00001 2.07816 R3 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R5 2.07817 0.00000 -0.00002 0.00000 -0.00001 2.07816 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.88827 0.00000 0.00001 -0.00002 -0.00001 1.88825 A2 1.91298 0.00000 0.00000 -0.00002 -0.00001 1.91297 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A7 1.88827 0.00000 0.00001 -0.00002 -0.00001 1.88825 A8 1.91298 0.00000 0.00000 -0.00002 -0.00001 1.91297 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A11 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A12 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A13 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D3 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D4 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D7 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D8 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06870 0.00000 -0.00011 0.00004 -0.00007 2.06864 D11 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05926 D12 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D13 1.04672 -0.00001 -0.00032 0.00002 -0.00030 1.04642 D14 -0.06811 0.00001 -0.00004 0.00008 0.00004 -0.06807 D15 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08722 D16 -2.06870 0.00000 0.00011 -0.00004 0.00007 -2.06864 D17 1.05899 0.00000 0.00026 0.00001 0.00027 1.05926 D18 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D19 -1.04672 0.00001 0.00032 -0.00002 0.00030 -1.04642 D20 0.06811 -0.00001 0.00004 -0.00008 -0.00004 0.06807 D21 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08722 D22 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D23 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D24 0.00670 0.00000 0.00001 -0.00001 0.00000 0.00671 D25 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D28 -0.00670 0.00000 -0.00001 0.00001 0.00000 -0.00671 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.574123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1898 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6057 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6719 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6602 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7815 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7421 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1898 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6057 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6719 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6602 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7815 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7421 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2868 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.727 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9816 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8702 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4777 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2868 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.727 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9816 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4777 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0626 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 58.4441 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0626 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -57.4933 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.4441 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 57.4933 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 118.5278 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -60.6757 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -120.824 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 59.9724 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -3.9023 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 176.8941 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -118.5278 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.6757 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.824 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -59.9724 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.9023 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.8941 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.564 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.7139 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3842 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8938 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.564 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.7139 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3842 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548147 0.000000 3 H 1.099721 2.160808 0.000000 4 H 1.097966 2.177848 1.762742 0.000000 5 H 2.160808 1.099721 3.059444 2.514559 0.000000 6 H 2.177848 1.097966 2.514559 3.082262 1.762742 7 C 2.540583 1.504189 2.758121 2.772198 2.142810 8 C 3.599292 2.521567 3.518494 3.982287 3.227247 9 H 2.874355 2.209210 3.174984 2.666613 2.558070 10 H 4.485442 3.511948 4.335057 4.699325 4.140286 11 H 3.907332 2.789979 3.737371 4.533643 3.544714 12 C 1.504189 2.540583 2.142810 2.140994 2.758121 13 C 2.521567 3.599292 3.227247 2.646958 3.518494 14 H 2.209210 2.874355 2.558070 3.095722 3.174984 15 H 3.511948 4.485442 4.140286 3.731100 4.335057 16 H 2.789979 3.907332 3.544714 2.459490 3.737371 6 7 8 9 10 6 H 0.000000 7 C 2.140994 0.000000 8 C 2.646958 1.333517 0.000000 9 H 3.095722 1.091866 2.093181 0.000000 10 H 3.731100 2.118957 1.086846 2.436628 0.000000 11 H 2.459490 2.118140 1.088507 3.076375 1.849594 12 C 2.772198 3.877826 4.884192 4.274429 5.855201 13 C 3.982287 4.884192 6.019107 5.067304 6.941771 14 H 2.666613 4.274429 5.067304 4.887565 6.104227 15 H 4.699325 5.855201 6.941771 6.104227 7.906275 16 H 4.533643 4.988496 6.227585 4.932839 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988496 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932839 1.091866 2.093181 0.000000 15 H 7.048860 2.118957 1.086846 2.436628 0.000000 16 H 6.611027 2.118140 1.088507 3.076375 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705937 1.3349194 1.3145441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054574 0.351923 0.363102 0.367797 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 0.363102 0.006300 -0.004591 0.596267 -0.035492 6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700 7 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936 8 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 9 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 10 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 11 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 12 C 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 13 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 14 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 15 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 16 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 4 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H 0.000825 -0.001959 -0.000207 0.000154 4 H -0.006777 0.005400 0.000054 0.007090 5 H 0.001655 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004040 0.000005 0.000020 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 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 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Electronic spatial extent (au): = 926.1821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= 0.0850 XZ= -1.1519 YZ= 0.1005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3336 XY= 0.0850 XZ= -1.1519 YZ= 0.1005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2645 YYYY= -100.1700 ZZZZ= -84.2200 XXXY= 8.1878 XXXZ= -27.9376 YYYX= 0.5352 YYYZ= 0.9529 ZZZX= 0.2261 ZZZY= 2.0526 XXYY= -187.2653 XXZZ= -215.7642 YYZZ= -33.3398 XXYZ= -1.7527 YYXZ= -0.3410 ZZXY= 0.8939 N-N= 2.114885670615D+02 E-N=-9.649437945785D+02 KE= 2.322230915834D+02 Symmetry AG KE= 1.176805784703D+02 Symmetry AU KE= 1.145425131131D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|6-31G(d)|C6H10|SB4510|25- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Antiperiplanar con former 2 optimization 2||0,1|C,-0.5593860823,0.1782121857,-0.504497311 1|C,0.5593860823,-0.1782121857,0.5044973111|H,-0.2435916335,-0.1618378 332,-1.5015061189|H,-0.6681316262,1.2691682404,-0.5638238469|H,0.24359 16335,0.1618378332,1.5015061189|H,0.6681316262,-1.2691682404,0.5638238 469|C,1.8811409474,0.4455603227,0.1488901036|C,2.9980656156,-0.2253869 773,-0.134970008|H,1.8965602192,1.5368086496,0.1155504419|H,3.92341736 86,0.2833324162,-0.3921909734|H,3.0312099743,-1.3132348123,-0.11662355 51|C,-1.8811409474,-0.4455603227,-0.1488901036|C,-2.9980656156,0.22538 69773,0.134970008|H,-1.8965602192,-1.5368086496,-0.1155504419|H,-3.923 4173686,-0.2833324162,0.3921909734|H,-3.0312099743,1.3132348123,0.1166 235551||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117027|RMSD=7.757 e-009|RMSF=1.314e-005|Dipole=0.,0.,0.|Quadrupole=-0.1058467,1.8408075, -1.7349608,0.0632302,-0.8563743,0.0747178|PG=CI [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:15:38 2013.