Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- Antiperiplanar conformer 2 optimization --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55816 -0.30868 -0.53932 C -0.55816 -0.30868 0.53932 H 0.45183 0.57519 -1.15715 H 0.42591 -1.17692 -1.17963 H -0.42591 -1.17692 1.17963 H -0.45183 0.57519 1.15715 C -1.92962 -0.3467 -0.08866 C -2.82138 0.61735 -0.00207 H -2.15668 -1.23437 -0.65475 H -3.78019 0.54684 -0.47942 H -2.6303 1.51745 0.55294 C 1.92962 -0.3467 0.08866 C 2.82206 -1.29231 -0.11502 H 2.16892 0.48326 0.73199 H 3.79085 -1.26599 0.3464 H 2.61956 -2.13479 -0.75059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0869 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0869 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0027 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7752 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3737 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.6829 estimate D2E/DX2 ! ! A5 A(3,1,12) 110.3057 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.6125 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7752 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.0027 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3737 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.6829 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.6125 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.3057 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.7526 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5396 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6999 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8621 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8069 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3308 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.9177 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.7638 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 61.1685 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 64.9283 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -177.9177 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -55.9855 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -55.9855 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 61.1685 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -176.8993 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 120.4223 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -60.6049 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -118.4033 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 60.5696 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 0.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 178.9728 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -115.1564 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 63.8165 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 124.4214 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -56.6058 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 6.0181 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -175.0091 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.1468 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.0231 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2137 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9561 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.1468 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -1.0231 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2137 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9561 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558159 -0.308680 -0.539322 2 6 0 -0.558159 -0.308680 0.539322 3 1 0 0.451828 0.575194 -1.157152 4 1 0 0.425907 -1.176917 -1.179627 5 1 0 -0.425907 -1.176917 1.179627 6 1 0 -0.451828 0.575194 1.157152 7 6 0 -1.929622 -0.346696 -0.088656 8 6 0 -2.821381 0.617345 -0.002066 9 1 0 -2.156676 -1.234369 -0.654750 10 1 0 -3.780194 0.546835 -0.479420 11 1 0 -2.630297 1.517448 0.552937 12 6 0 1.929622 -0.346696 0.088656 13 6 0 2.822058 -1.292308 -0.115018 14 1 0 2.168919 0.483265 0.731992 15 1 0 3.790852 -1.265990 0.346400 16 1 0 2.619562 -2.134787 -0.750589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552301 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 3.049729 2.508319 0.000000 6 H 2.163176 1.083630 2.484471 3.049729 1.752447 7 C 2.528557 1.508878 2.768189 2.725436 2.135174 8 C 3.545061 2.504555 3.471296 3.892416 3.217774 9 H 2.870636 2.199537 3.214221 2.636007 2.522658 10 H 4.422307 3.485864 4.286040 4.599228 4.120073 11 H 3.833279 2.762007 3.648526 4.427388 3.537185 12 C 1.508878 2.528557 2.141447 2.135174 2.725436 13 C 2.504555 3.580719 3.192428 2.624547 3.498385 14 H 2.199537 2.846270 2.554549 3.073855 3.112829 15 H 3.485864 4.457304 4.098745 3.695883 4.299216 16 H 2.762007 3.885415 3.494047 2.431813 3.730701 6 7 8 9 10 6 H 0.000000 7 C 2.141447 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076364 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416452 0.000000 11 H 2.449213 2.092276 1.074582 3.042256 1.824860 12 C 2.768189 3.863315 4.848674 4.247169 5.807160 13 C 3.977978 4.844929 5.958854 5.008239 6.863306 14 H 2.656601 4.261495 5.045782 4.856346 6.071533 15 H 4.695488 5.810181 6.884040 6.031284 7.828732 16 H 4.518508 4.932596 6.143157 4.861316 6.944171 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 6.170014 1.316095 0.000000 14 H 4.912644 1.077023 2.072842 0.000000 15 H 7.001524 2.091820 1.073388 2.416452 0.000000 16 H 6.526793 2.092276 1.074582 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545827 0.183261 -0.498999 2 6 0 0.557693 -0.241944 0.506528 3 1 0 -0.243088 -0.106275 -1.498384 4 1 0 -0.636004 1.266266 -0.482107 5 1 0 0.233921 0.016767 1.511295 6 1 0 0.676360 -1.318289 0.465855 7 6 0 1.868927 0.441169 0.205307 8 6 0 2.966211 -0.176659 -0.177270 9 1 0 1.867516 1.513554 0.305146 10 1 0 3.871748 0.357940 -0.392599 11 1 0 3.005310 -1.244741 -0.288615 12 6 0 -1.875186 -0.441105 -0.153044 13 6 0 -2.970858 0.232852 0.125150 14 1 0 -1.898019 -1.517871 -0.158862 15 1 0 -3.896911 -0.260011 0.352468 16 1 0 -2.986602 1.307219 0.139764 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1895144 1.3567651 1.3375220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9691677131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692351612 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17275 -11.17254 -11.16817 -11.16789 -11.15785 Alpha occ. eigenvalues -- -11.15773 -1.09910 -1.05409 -0.97666 -0.86581 Alpha occ. eigenvalues -- -0.76303 -0.75242 -0.65810 -0.63834 -0.61336 Alpha occ. eigenvalues -- -0.56797 -0.56480 -0.52871 -0.49621 -0.48159 Alpha occ. eigenvalues -- -0.46382 -0.37219 -0.35343 Alpha virt. eigenvalues -- 0.18535 0.19507 0.28309 0.28571 0.30435 Alpha virt. eigenvalues -- 0.32321 0.33308 0.34084 0.37214 0.37537 Alpha virt. eigenvalues -- 0.38015 0.39307 0.43767 0.51319 0.53037 Alpha virt. eigenvalues -- 0.60423 0.60478 0.85785 0.90300 0.92956 Alpha virt. eigenvalues -- 0.94394 0.98638 1.00151 1.01580 1.01624 Alpha virt. eigenvalues -- 1.09672 1.10433 1.11918 1.12263 1.12604 Alpha virt. eigenvalues -- 1.19387 1.21246 1.27309 1.30327 1.33111 Alpha virt. eigenvalues -- 1.36237 1.36778 1.39513 1.39714 1.42533 Alpha virt. eigenvalues -- 1.43238 1.46166 1.62082 1.66379 1.72081 Alpha virt. eigenvalues -- 1.76173 1.80306 1.98694 2.15538 2.22429 Alpha virt. eigenvalues -- 2.53312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462668 0.234057 0.383203 0.391433 -0.048248 -0.044372 2 C 0.234057 5.463065 -0.047574 -0.045055 0.383359 0.391027 3 H 0.383203 -0.047574 0.497409 -0.022467 0.003226 -0.001238 4 H 0.391433 -0.045055 -0.022467 0.502403 -0.000856 0.002932 5 H -0.048248 0.383359 0.003226 -0.000856 0.500621 -0.022724 6 H -0.044372 0.391027 -0.001238 0.002932 -0.022724 0.500268 7 C -0.081609 0.275205 0.001001 -0.000297 -0.046337 -0.048723 8 C 0.000974 -0.080481 0.000813 0.000202 0.000918 0.001744 9 H -0.000287 -0.040104 0.000189 0.001528 -0.000521 0.002187 10 H -0.000070 0.002641 -0.000008 0.000000 -0.000060 0.000056 11 H 0.000052 -0.001974 0.000054 0.000004 0.000060 0.002232 12 C 0.272418 -0.081679 -0.045285 -0.050833 0.000906 -0.000072 13 C -0.079039 0.001132 0.000429 0.001854 0.000666 0.000140 14 H -0.040330 -0.000450 -0.000228 0.002253 0.000272 0.001501 15 H 0.002657 -0.000072 -0.000060 0.000064 -0.000009 0.000001 16 H -0.001973 0.000048 0.000071 0.002309 0.000047 0.000002 7 8 9 10 11 12 1 C -0.081609 0.000974 -0.000287 -0.000070 0.000052 0.272418 2 C 0.275205 -0.080481 -0.040104 0.002641 -0.001974 -0.081679 3 H 0.001001 0.000813 0.000189 -0.000008 0.000054 -0.045285 4 H -0.000297 0.000202 0.001528 0.000000 0.000004 -0.050833 5 H -0.046337 0.000918 -0.000521 -0.000060 0.000060 0.000906 6 H -0.048723 0.001744 0.002187 0.000056 0.002232 -0.000072 7 C 5.267200 0.544426 0.398264 -0.051188 -0.054780 0.004429 8 C 0.544426 5.195757 -0.040900 0.395942 0.399905 -0.000053 9 H 0.398264 -0.040900 0.459000 -0.002106 0.002305 -0.000032 10 H -0.051188 0.395942 -0.002106 0.466428 -0.021654 0.000001 11 H -0.054780 0.399905 0.002305 -0.021654 0.469355 -0.000001 12 C 0.004429 -0.000053 -0.000032 0.000001 -0.000001 5.268355 13 C -0.000062 0.000000 0.000002 0.000000 0.000000 0.546757 14 H -0.000027 0.000002 0.000000 0.000000 0.000000 0.397762 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051304 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054780 13 14 15 16 1 C -0.079039 -0.040330 0.002657 -0.001973 2 C 0.001132 -0.000450 -0.000072 0.000048 3 H 0.000429 -0.000228 -0.000060 0.000071 4 H 0.001854 0.002253 0.000064 0.002309 5 H 0.000666 0.000272 -0.000009 0.000047 6 H 0.000140 0.001501 0.000001 0.000002 7 C -0.000062 -0.000027 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 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 0.546757 0.397762 -0.051304 -0.054780 13 C 5.193492 -0.040817 0.395963 0.399800 14 H -0.040817 0.459821 -0.002103 0.002308 15 H 0.395963 -0.002103 0.466377 -0.021651 16 H 0.399800 0.002308 -0.021651 0.469313 Mulliken charges: 1 1 C -0.451532 2 C -0.453145 3 H 0.230466 4 H 0.214527 5 H 0.228681 6 H 0.215040 7 C -0.207502 8 C -0.419248 9 H 0.220477 10 H 0.210020 11 H 0.204442 12 C -0.206590 13 C -0.420316 14 H 0.220035 15 H 0.210138 16 H 0.204507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006539 2 C -0.009424 7 C 0.012975 8 C -0.004785 12 C 0.013445 13 C -0.005671 Electronic spatial extent (au): = 914.3155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0070 Y= -0.0045 Z= -0.0135 Tot= 0.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8718 YY= -36.2794 ZZ= -42.0252 XY= 0.0571 XZ= -1.5191 YZ= 0.5347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1870 YY= 2.7794 ZZ= -2.9664 XY= 0.0571 XZ= -1.5191 YZ= 0.5347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5606 YYY= 0.0691 ZZZ= -0.0107 XYY= -0.0226 XXY= 0.3693 XXZ= -0.5252 XZZ= 0.2249 YZZ= -0.0832 YYZ= 0.0245 XYZ= 0.5819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1023.5491 YYYY= -93.7127 ZZZZ= -85.1906 XXXY= 5.7887 XXXZ= -34.3304 YYYX= -1.6389 YYYZ= 1.3090 ZZZX= -0.7461 ZZZY= 1.2191 XXYY= -184.3297 XXZZ= -219.2925 YYZZ= -33.3653 XXYZ= 0.7539 YYXZ= -0.7602 ZZXY= -0.2062 N-N= 2.129691677131D+02 E-N=-9.641138799765D+02 KE= 2.312839442256D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861354 -0.006760509 0.001454346 2 6 -0.000106349 0.000023460 -0.000147544 3 1 -0.000423964 0.001472709 0.000226651 4 1 0.000763311 0.001421233 -0.000160587 5 1 0.000868551 0.000492357 -0.001002127 6 1 -0.001060048 0.000604891 0.000887273 7 6 0.000003829 0.001165248 0.000073169 8 6 -0.000199789 -0.000057554 -0.000161751 9 1 0.000129378 0.000002873 0.000177671 10 1 -0.000033882 0.000031322 0.000032946 11 1 -0.000033569 0.000025913 0.000001629 12 6 0.001319470 0.002354451 -0.002789544 13 6 -0.000385624 -0.000600626 0.001168090 14 1 -0.000044933 -0.000176177 0.000298722 15 1 -0.000178243 -0.000250284 0.000365501 16 1 0.000243216 0.000250693 -0.000424445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760509 RMS 0.001266389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206973 RMS 0.000547601 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-3.64654399D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03888164 RMS(Int)= 0.00043089 Iteration 2 RMS(Cart)= 0.00078203 RMS(Int)= 0.00006728 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00006728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 0.00021 0.00000 0.00078 0.00078 2.93420 R2 2.04776 0.00111 0.00000 0.00313 0.00313 2.05089 R3 2.05391 -0.00113 0.00000 -0.00322 -0.00322 2.05069 R4 2.85137 0.00025 0.00000 0.00080 0.00080 2.85217 R5 2.05391 -0.00088 0.00000 -0.00249 -0.00249 2.05142 R6 2.04776 0.00090 0.00000 0.00252 0.00252 2.05028 R7 2.85137 0.00004 0.00000 0.00013 0.00013 2.85150 R8 2.48706 0.00017 0.00000 0.00027 0.00027 2.48733 R9 2.03528 -0.00012 0.00000 -0.00034 -0.00034 2.03494 R10 2.02841 0.00001 0.00000 0.00004 0.00004 2.02845 R11 2.03067 0.00002 0.00000 0.00005 0.00005 2.03071 R12 2.48706 0.00004 0.00000 0.00007 0.00007 2.48713 R13 2.03528 0.00003 0.00000 0.00009 0.00009 2.03537 R14 2.02841 -0.00001 0.00000 -0.00003 -0.00003 2.02838 R15 2.03067 0.00001 0.00000 0.00002 0.00002 2.03069 A1 1.90246 -0.00117 0.00000 -0.01480 -0.01481 1.88764 A2 1.89849 0.00081 0.00000 0.01476 0.01468 1.91316 A3 1.94384 0.00095 0.00000 0.00456 0.00444 1.94828 A4 1.87942 0.00013 0.00000 -0.00030 -0.00021 1.87921 A5 1.92520 -0.00043 0.00000 -0.01074 -0.01079 1.91441 A6 1.91310 -0.00032 0.00000 0.00663 0.00648 1.91958 A7 1.89849 -0.00120 0.00000 -0.00956 -0.00955 1.88894 A8 1.90246 0.00121 0.00000 0.01002 0.01003 1.91249 A9 1.94384 0.00011 0.00000 0.00037 0.00037 1.94420 A10 1.87942 0.00006 0.00000 0.00082 0.00085 1.88027 A11 1.91310 0.00091 0.00000 0.00671 0.00671 1.91981 A12 1.92520 -0.00110 0.00000 -0.00837 -0.00837 1.91682 A13 2.17734 0.00049 0.00000 0.00224 0.00223 2.17958 A14 2.01655 -0.00040 0.00000 -0.00208 -0.00208 2.01447 A15 2.08916 -0.00009 0.00000 -0.00012 -0.00012 2.08904 A16 2.12690 0.00004 0.00000 0.00024 0.00024 2.12714 A17 2.12593 0.00002 0.00000 0.00013 0.00012 2.12606 A18 2.03036 -0.00006 0.00000 -0.00037 -0.00037 2.02999 A19 2.17734 0.00033 0.00000 0.00166 0.00138 2.17872 A20 2.01655 -0.00008 0.00000 -0.00001 -0.00029 2.01626 A21 2.08916 -0.00024 0.00000 -0.00097 -0.00125 2.08791 A22 2.12690 -0.00002 0.00000 -0.00015 -0.00015 2.12674 A23 2.12593 0.00007 0.00000 0.00042 0.00042 2.12635 A24 2.03036 -0.00004 0.00000 -0.00026 -0.00026 2.03009 D1 -3.10525 0.00021 0.00000 -0.04087 -0.04090 3.13704 D2 -1.06053 0.00029 0.00000 -0.03966 -0.03970 -1.10023 D3 1.06759 -0.00020 0.00000 -0.04316 -0.04319 1.02440 D4 1.13321 0.00025 0.00000 -0.04053 -0.04047 1.09275 D5 -3.10525 0.00032 0.00000 -0.03931 -0.03927 3.13867 D6 -0.97713 -0.00017 0.00000 -0.04281 -0.04276 -1.01989 D7 -0.97713 -0.00050 0.00000 -0.06139 -0.06141 -1.03854 D8 1.06759 -0.00042 0.00000 -0.06018 -0.06021 1.00738 D9 -3.08747 -0.00091 0.00000 -0.06368 -0.06370 3.13201 D10 2.10177 0.00031 0.00000 -0.02876 -0.02876 2.07301 D11 -1.05775 0.00108 0.00000 0.01571 0.01572 -1.04203 D12 -2.06653 -0.00083 0.00000 -0.05175 -0.05174 -2.11827 D13 1.05714 -0.00005 0.00000 -0.00728 -0.00726 1.04988 D14 0.00000 -0.00112 0.00000 -0.05456 -0.05458 -0.05458 D15 3.12367 -0.00034 0.00000 -0.01009 -0.01011 3.11356 D16 -2.00986 -0.00055 0.00000 -0.00136 -0.00136 -2.01122 D17 1.11381 -0.00051 0.00000 0.00099 0.00099 1.11480 D18 2.17156 0.00028 0.00000 0.00592 0.00592 2.17748 D19 -0.98796 0.00032 0.00000 0.00827 0.00827 -0.97969 D20 0.10504 0.00030 0.00000 0.00586 0.00586 0.11090 D21 -3.05448 0.00035 0.00000 0.00821 0.00821 -3.04627 D22 3.12670 0.00004 0.00000 0.00192 0.00192 3.12862 D23 -0.01786 0.00002 0.00000 0.00113 0.00113 -0.01672 D24 0.00373 0.00000 0.00000 -0.00051 -0.00051 0.00322 D25 -3.14083 -0.00002 0.00000 -0.00129 -0.00129 3.14106 D26 3.12670 0.00082 0.00000 0.03581 0.03580 -3.12068 D27 -0.01786 0.00088 0.00000 0.03769 0.03768 0.01983 D28 0.00373 0.00001 0.00000 -0.01039 -0.01038 -0.00665 D29 -3.14083 0.00007 0.00000 -0.00851 -0.00850 3.13386 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.091601 0.001800 NO RMS Displacement 0.039116 0.001200 NO Predicted change in Energy=-1.886723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551080 -0.341450 -0.553688 2 6 0 -0.561695 -0.339046 0.529199 3 1 0 0.420879 0.539313 -1.174293 4 1 0 0.437834 -1.212804 -1.190503 5 1 0 -0.435380 -1.222089 1.147851 6 1 0 -0.446116 0.530770 1.167321 7 6 0 -1.936028 -0.337744 -0.093799 8 6 0 -2.810348 0.640245 0.013861 9 1 0 -2.181374 -1.211120 -0.673983 10 1 0 -3.772345 0.595308 -0.460212 11 1 0 -2.601446 1.526625 0.584361 12 6 0 1.928235 -0.329317 0.063796 13 6 0 2.831989 -1.272684 -0.095855 14 1 0 2.146576 0.515978 0.694578 15 1 0 3.791903 -1.224257 0.382005 16 1 0 2.649079 -2.134489 -0.711152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552713 0.000000 3 H 1.085285 2.153799 0.000000 4 H 1.085180 2.172530 1.752274 0.000000 5 H 2.154963 1.085564 3.037773 2.496095 0.000000 6 H 2.171875 1.084961 2.496980 3.062802 1.753000 7 C 2.529272 1.508947 2.737098 2.757483 2.139090 8 C 3.547540 2.506198 3.444231 3.928737 3.224081 9 H 2.870036 2.198072 3.175854 2.669654 2.523429 10 H 4.424733 3.487152 4.253960 4.639850 4.126031 11 H 3.837093 2.764843 3.633469 4.460027 3.544685 12 C 1.509302 2.533071 2.135299 2.138951 2.749344 13 C 2.505864 3.574837 3.203094 2.633214 3.496435 14 H 2.199763 2.844846 2.543865 3.076039 3.145287 15 H 3.486804 4.445119 4.110479 3.704415 4.296096 16 H 2.764305 3.882158 3.511209 2.443130 3.715138 6 7 8 9 10 6 H 0.000000 7 C 2.136488 0.000000 8 C 2.632879 1.316240 0.000000 9 H 3.071759 1.076844 2.072749 0.000000 10 H 3.703624 2.092105 1.073407 2.416623 0.000000 11 H 2.444794 2.092499 1.074606 3.042225 1.824688 12 C 2.755914 3.867485 4.837016 4.267410 5.798805 13 C 3.948928 4.858817 5.958800 5.046963 6.873091 14 H 2.635480 4.244766 5.004989 4.856643 6.031041 15 H 4.653777 5.815625 6.870343 6.065915 7.825471 16 H 4.495831 4.963126 6.166858 4.918056 6.982081 11 12 13 14 15 11 H 0.000000 12 C 4.922755 0.000000 13 C 6.149881 1.316131 0.000000 14 H 4.855643 1.077071 2.072170 0.000000 15 H 6.962988 2.091753 1.073373 2.415206 0.000000 16 H 6.530706 2.092560 1.074595 3.041966 1.824708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547153 0.210366 -0.491166 2 6 0 0.554162 -0.204392 0.521751 3 1 0 -0.222337 -0.085094 -1.483659 4 1 0 -0.656872 1.289982 -0.488264 5 1 0 0.232539 0.094791 1.514473 6 1 0 0.661273 -1.284052 0.520497 7 6 0 1.877262 0.441546 0.191465 8 6 0 2.961411 -0.208412 -0.175503 9 1 0 1.896387 1.516169 0.257896 10 1 0 3.875903 0.301969 -0.410912 11 1 0 2.980592 -1.280073 -0.252655 12 6 0 -1.869893 -0.443389 -0.173435 13 6 0 -2.975338 0.204217 0.127891 14 1 0 -1.868545 -1.520443 -0.179427 15 1 0 -3.886906 -0.310702 0.364604 16 1 0 -3.014736 1.277831 0.151435 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1529135 1.3561219 1.3375030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9281817941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006357 0.000107 -0.000027 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692481682 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327828 0.001293020 -0.000625532 2 6 0.000305253 -0.000442549 0.000161103 3 1 -0.000198121 0.000297646 -0.000451274 4 1 -0.000102588 0.000226546 0.000342761 5 1 -0.000334956 -0.000015750 0.000264844 6 1 0.000439241 -0.000084705 -0.000211941 7 6 -0.000000506 -0.000439127 -0.000076907 8 6 0.000232117 -0.000078014 0.000046479 9 1 -0.000152101 -0.000010885 -0.000093755 10 1 0.000072530 -0.000009381 -0.000036674 11 1 -0.000009716 0.000040155 0.000027792 12 6 -0.000765869 -0.001115877 0.001333262 13 6 -0.000056179 -0.000133737 0.000183899 14 1 0.000095650 0.000333587 -0.000586818 15 1 0.000128738 0.000151521 -0.000264205 16 1 0.000018681 -0.000012450 -0.000013033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333262 RMS 0.000407358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810513 RMS 0.000254836 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-1.89D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.4104D-01 Trust test= 6.89D-01 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00239 0.00582 0.00649 0.01716 0.01943 Eigenvalues --- 0.03159 0.03199 0.03199 0.03275 0.04197 Eigenvalues --- 0.04720 0.05441 0.05447 0.09103 0.09174 Eigenvalues --- 0.12693 0.13491 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21952 0.21975 Eigenvalues --- 0.21995 0.22868 0.27528 0.31463 0.31514 Eigenvalues --- 0.34702 0.35218 0.35412 0.35654 0.36356 Eigenvalues --- 0.36367 0.36657 0.36658 0.36805 0.36806 Eigenvalues --- 0.62913 0.62943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.33412794D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77855 0.22145 Iteration 1 RMS(Cart)= 0.01056296 RMS(Int)= 0.00006542 Iteration 2 RMS(Cart)= 0.00009882 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 -0.00034 -0.00017 -0.00072 -0.00089 2.93331 R2 2.05089 0.00052 -0.00069 0.00214 0.00144 2.05234 R3 2.05069 -0.00037 0.00071 -0.00184 -0.00113 2.04956 R4 2.85217 -0.00027 -0.00018 -0.00041 -0.00058 2.85158 R5 2.05142 0.00012 0.00055 -0.00051 0.00004 2.05146 R6 2.05028 -0.00015 -0.00056 0.00048 -0.00008 2.05020 R7 2.85150 -0.00008 -0.00003 -0.00014 -0.00017 2.85132 R8 2.48733 -0.00023 -0.00006 -0.00020 -0.00026 2.48708 R9 2.03494 0.00009 0.00007 0.00009 0.00017 2.03511 R10 2.02845 -0.00005 -0.00001 -0.00009 -0.00010 2.02835 R11 2.03071 0.00005 -0.00001 0.00011 0.00010 2.03081 R12 2.48713 0.00007 -0.00001 0.00011 0.00009 2.48722 R13 2.03537 -0.00006 -0.00002 -0.00011 -0.00013 2.03524 R14 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R15 2.03069 0.00001 -0.00001 0.00004 0.00003 2.03072 A1 1.88764 0.00044 0.00328 -0.00078 0.00251 1.89015 A2 1.91316 -0.00015 -0.00325 0.00074 -0.00250 1.91067 A3 1.94828 -0.00081 -0.00098 -0.00163 -0.00259 1.94569 A4 1.87921 -0.00013 0.00005 0.00007 0.00010 1.87932 A5 1.91441 0.00041 0.00239 0.00104 0.00344 1.91785 A6 1.91958 0.00025 -0.00144 0.00059 -0.00083 1.91876 A7 1.88894 0.00053 0.00211 0.00028 0.00239 1.89133 A8 1.91249 -0.00043 -0.00222 -0.00004 -0.00226 1.91023 A9 1.94420 -0.00026 -0.00008 -0.00082 -0.00090 1.94331 A10 1.88027 -0.00006 -0.00019 0.00004 -0.00015 1.88012 A11 1.91981 -0.00025 -0.00149 0.00084 -0.00065 1.91916 A12 1.91682 0.00048 0.00185 -0.00027 0.00158 1.91840 A13 2.17958 -0.00034 -0.00049 -0.00050 -0.00099 2.17858 A14 2.01447 0.00032 0.00046 0.00068 0.00114 2.01561 A15 2.08904 0.00002 0.00003 -0.00020 -0.00017 2.08886 A16 2.12714 -0.00006 -0.00005 -0.00023 -0.00028 2.12685 A17 2.12606 0.00005 -0.00003 0.00028 0.00025 2.12631 A18 2.02999 0.00001 0.00008 -0.00005 0.00004 2.03002 A19 2.17872 0.00012 -0.00030 0.00090 0.00063 2.17935 A20 2.01626 -0.00020 0.00006 -0.00095 -0.00085 2.01541 A21 2.08791 0.00008 0.00028 0.00012 0.00044 2.08834 A22 2.12674 0.00000 0.00003 -0.00003 -0.00001 2.12674 A23 2.12635 0.00002 -0.00009 0.00022 0.00012 2.12647 A24 2.03009 -0.00002 0.00006 -0.00018 -0.00013 2.02996 D1 3.13704 -0.00010 0.00906 -0.00628 0.00278 3.13982 D2 -1.10023 -0.00011 0.00879 -0.00609 0.00271 -1.09752 D3 1.02440 0.00002 0.00956 -0.00699 0.00258 1.02698 D4 1.09275 -0.00012 0.00896 -0.00633 0.00262 1.09537 D5 3.13867 -0.00013 0.00870 -0.00614 0.00255 3.14121 D6 -1.01989 0.00000 0.00947 -0.00705 0.00241 -1.01748 D7 -1.03854 0.00020 0.01360 -0.00650 0.00710 -1.03144 D8 1.00738 0.00019 0.01333 -0.00631 0.00703 1.01441 D9 3.13201 0.00033 0.01411 -0.00722 0.00689 3.13890 D10 2.07301 -0.00026 0.00637 -0.02556 -0.01919 2.05382 D11 -1.04203 -0.00065 -0.00348 -0.02885 -0.03233 -1.07436 D12 -2.11827 0.00005 0.01146 -0.02689 -0.01543 -2.13370 D13 1.04988 -0.00034 0.00161 -0.03018 -0.02857 1.02131 D14 -0.05458 0.00030 0.01209 -0.02581 -0.01372 -0.06830 D15 3.11356 -0.00009 0.00224 -0.02910 -0.02686 3.08670 D16 -2.01122 0.00027 0.00030 0.00402 0.00432 -2.00690 D17 1.11480 0.00023 -0.00022 0.00266 0.00244 1.11724 D18 2.17748 -0.00005 -0.00131 0.00364 0.00233 2.17981 D19 -0.97969 -0.00010 -0.00183 0.00229 0.00046 -0.97924 D20 0.11090 -0.00011 -0.00130 0.00324 0.00195 0.11284 D21 -3.04627 -0.00016 -0.00182 0.00189 0.00007 -3.04620 D22 3.12862 -0.00007 -0.00043 -0.00160 -0.00203 3.12660 D23 -0.01672 -0.00003 -0.00025 -0.00092 -0.00117 -0.01789 D24 0.00322 -0.00002 0.00011 -0.00020 -0.00008 0.00314 D25 3.14106 0.00002 0.00029 0.00049 0.00077 -3.14135 D26 -3.12068 -0.00048 -0.00793 -0.00457 -0.01250 -3.13318 D27 0.01983 -0.00019 -0.00834 0.00319 -0.00515 0.01467 D28 -0.00665 -0.00008 0.00230 -0.00117 0.00113 -0.00552 D29 3.13386 0.00021 0.00188 0.00659 0.00848 -3.14085 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.033874 0.001800 NO RMS Displacement 0.010578 0.001200 NO Predicted change in Energy=-2.937690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551775 -0.331979 -0.556062 2 6 0 -0.559224 -0.339872 0.527946 3 1 0 0.420745 0.552757 -1.172161 4 1 0 0.437736 -1.199457 -1.196993 5 1 0 -0.430354 -1.224831 1.143359 6 1 0 -0.444540 0.527811 1.169058 7 6 0 -1.933736 -0.341009 -0.094435 8 6 0 -2.809387 0.635342 0.015593 9 1 0 -2.177713 -1.212998 -0.677443 10 1 0 -3.770893 0.590240 -0.459340 11 1 0 -2.602014 1.520763 0.588237 12 6 0 1.927876 -0.327045 0.063114 13 6 0 2.824337 -1.278824 -0.087897 14 1 0 2.156287 0.527447 0.677613 15 1 0 3.788049 -1.229043 0.382123 16 1 0 2.633900 -2.146062 -0.693227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552242 0.000000 3 H 1.086050 2.155804 0.000000 4 H 1.084581 2.169846 1.752473 0.000000 5 H 2.156338 1.085584 3.040695 2.496292 0.000000 6 H 2.169774 1.084919 2.496126 3.059422 1.752887 7 C 2.528032 1.508855 2.739323 2.752535 2.138558 8 C 3.543995 2.505350 3.442576 3.921818 3.223646 9 H 2.870720 2.198822 3.180349 2.666588 2.523633 10 H 4.421007 3.486354 4.251982 4.632463 4.125812 11 H 3.832552 2.763800 3.629478 4.452721 3.544369 12 C 1.508992 2.530197 2.138083 2.137636 2.744849 13 C 2.506039 3.565021 3.210541 2.632918 3.480218 14 H 2.198870 2.854583 2.536614 3.074047 3.158816 15 H 3.486888 4.439670 4.114529 3.703927 4.286540 16 H 2.764951 3.866475 3.522933 2.443967 3.689359 6 7 8 9 10 6 H 0.000000 7 C 2.137514 0.000000 8 C 2.633352 1.316105 0.000000 9 H 3.073088 1.076934 2.072600 0.000000 10 H 3.704079 2.091776 1.073355 2.416083 0.000000 11 H 2.444996 2.092566 1.074660 3.042273 1.824710 12 C 2.753588 3.864849 4.834263 4.264879 5.795717 13 C 3.940738 4.849618 5.950931 5.037102 6.865015 14 H 2.646851 4.251890 5.010771 4.863012 6.035567 15 H 4.649797 5.809865 6.865598 6.059146 7.820196 16 H 4.482688 4.947733 6.153698 4.901273 6.968746 11 12 13 14 15 11 H 0.000000 12 C 4.920371 0.000000 13 C 6.143300 1.316180 0.000000 14 H 4.861697 1.077005 2.072417 0.000000 15 H 6.959657 2.091796 1.073377 2.415620 0.000000 16 H 6.519398 2.092688 1.074612 3.042198 1.824653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545339 0.196253 -0.502858 2 6 0 0.551079 -0.195231 0.523818 3 1 0 -0.218423 -0.121402 -1.488620 4 1 0 -0.652736 1.275309 -0.523357 5 1 0 0.226195 0.123438 1.509411 6 1 0 0.657901 -1.274684 0.544270 7 6 0 1.874357 0.445901 0.185397 8 6 0 2.959195 -0.210549 -0.167210 9 1 0 1.893102 1.521716 0.230754 10 1 0 3.873598 0.295796 -0.411284 11 1 0 2.979008 -1.283519 -0.224095 12 6 0 -1.869313 -0.446358 -0.169391 13 6 0 -2.969242 0.210031 0.133329 14 1 0 -1.876546 -1.523309 -0.177248 15 1 0 -3.884761 -0.297632 0.370481 16 1 0 -3.001756 1.284003 0.151182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0822938 1.3590153 1.3408283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0050241077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008567 0.000122 0.000180 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692518288 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165259 0.000475995 -0.000160928 2 6 -0.000070617 -0.000070858 0.000129553 3 1 0.000040603 -0.000119227 0.000152188 4 1 -0.000063054 -0.000083372 -0.000091151 5 1 -0.000039492 -0.000018930 0.000063119 6 1 0.000102311 -0.000083591 -0.000073063 7 6 -0.000001129 -0.000156049 -0.000004450 8 6 0.000017492 0.000053730 -0.000031584 9 1 -0.000041831 -0.000004452 0.000008901 10 1 -0.000011470 0.000010020 -0.000007744 11 1 -0.000011745 -0.000017599 0.000018329 12 6 -0.000013725 -0.000033896 0.000055259 13 6 -0.000020820 0.000086275 -0.000098555 14 1 0.000037328 0.000069123 -0.000122298 15 1 -0.000047567 -0.000059716 0.000101521 16 1 -0.000041541 -0.000047452 0.000060902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475995 RMS 0.000101237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193444 RMS 0.000069715 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= -3.66D-05 DEPred=-2.94D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 8.4853D-01 1.8775D-01 Trust test= 1.25D+00 RLast= 6.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00241 0.00310 0.00649 0.01715 0.02051 Eigenvalues --- 0.03192 0.03199 0.03204 0.03606 0.04206 Eigenvalues --- 0.04786 0.05443 0.05452 0.09090 0.09150 Eigenvalues --- 0.12711 0.13170 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16057 0.21957 0.21991 Eigenvalues --- 0.22027 0.22754 0.27818 0.31445 0.31510 Eigenvalues --- 0.35163 0.35267 0.35569 0.36336 0.36356 Eigenvalues --- 0.36618 0.36656 0.36730 0.36805 0.36907 Eigenvalues --- 0.62913 0.63071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95989514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45416 -0.39931 -0.05485 Iteration 1 RMS(Cart)= 0.01782862 RMS(Int)= 0.00013632 Iteration 2 RMS(Cart)= 0.00020336 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93331 0.00011 -0.00036 0.00073 0.00037 2.93368 R2 2.05234 -0.00019 0.00083 -0.00077 0.00006 2.05239 R3 2.04956 0.00013 -0.00069 0.00049 -0.00020 2.04936 R4 2.85158 -0.00008 -0.00022 -0.00030 -0.00053 2.85106 R5 2.05146 0.00005 -0.00012 0.00008 -0.00004 2.05142 R6 2.05020 -0.00010 0.00010 -0.00030 -0.00020 2.05000 R7 2.85132 0.00005 -0.00007 0.00027 0.00020 2.85152 R8 2.48708 0.00004 -0.00010 0.00012 0.00002 2.48710 R9 2.03511 0.00001 0.00006 0.00001 0.00006 2.03517 R10 2.02835 0.00001 -0.00004 0.00006 0.00002 2.02837 R11 2.03081 -0.00001 0.00005 -0.00003 0.00001 2.03083 R12 2.48722 -0.00007 0.00005 -0.00017 -0.00012 2.48710 R13 2.03524 -0.00001 -0.00005 -0.00002 -0.00007 2.03518 R14 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02838 R15 2.03072 0.00001 0.00002 0.00005 0.00006 2.03078 A1 1.89015 0.00013 0.00033 0.00111 0.00143 1.89159 A2 1.91067 -0.00008 -0.00033 -0.00111 -0.00145 1.90922 A3 1.94569 -0.00014 -0.00093 -0.00072 -0.00166 1.94403 A4 1.87932 -0.00001 0.00003 0.00039 0.00043 1.87975 A5 1.91785 0.00002 0.00097 0.00006 0.00103 1.91888 A6 1.91876 0.00009 -0.00002 0.00031 0.00028 1.91904 A7 1.89133 0.00007 0.00056 0.00024 0.00081 1.89214 A8 1.91023 -0.00012 -0.00048 -0.00088 -0.00136 1.90887 A9 1.94331 0.00003 -0.00039 0.00037 -0.00002 1.94329 A10 1.88012 -0.00001 -0.00002 -0.00032 -0.00034 1.87978 A11 1.91916 -0.00007 0.00007 -0.00021 -0.00013 1.91903 A12 1.91840 0.00009 0.00026 0.00077 0.00103 1.91943 A13 2.17858 -0.00005 -0.00033 -0.00016 -0.00049 2.17810 A14 2.01561 0.00006 0.00040 0.00031 0.00071 2.01632 A15 2.08886 -0.00001 -0.00009 -0.00016 -0.00024 2.08862 A16 2.12685 0.00001 -0.00012 0.00014 0.00003 2.12688 A17 2.12631 -0.00001 0.00012 -0.00007 0.00005 2.12636 A18 2.03002 -0.00001 0.00000 -0.00008 -0.00008 2.02994 A19 2.17935 -0.00007 0.00036 -0.00051 -0.00016 2.17919 A20 2.01541 0.00002 -0.00040 0.00015 -0.00027 2.01515 A21 2.08834 0.00005 0.00013 0.00029 0.00040 2.08874 A22 2.12674 0.00001 -0.00001 0.00006 0.00004 2.12677 A23 2.12647 -0.00001 0.00008 -0.00008 -0.00001 2.12646 A24 2.02996 0.00001 -0.00007 0.00007 -0.00001 2.02995 D1 3.13982 0.00002 -0.00098 0.00555 0.00457 -3.13879 D2 -1.09752 -0.00002 -0.00095 0.00481 0.00386 -1.09365 D3 1.02698 0.00004 -0.00120 0.00542 0.00422 1.03120 D4 1.09537 0.00000 -0.00103 0.00506 0.00404 1.09940 D5 3.14121 -0.00004 -0.00100 0.00433 0.00333 -3.13864 D6 -1.01748 0.00002 -0.00125 0.00493 0.00369 -1.01379 D7 -1.03144 0.00004 -0.00014 0.00591 0.00576 -1.02568 D8 1.01441 0.00000 -0.00011 0.00517 0.00505 1.01946 D9 3.13890 0.00006 -0.00036 0.00578 0.00541 -3.13887 D10 2.05382 -0.00019 -0.01029 -0.02732 -0.03762 2.01620 D11 -1.07436 -0.00016 -0.01382 -0.02147 -0.03529 -1.10966 D12 -2.13370 -0.00011 -0.00985 -0.02636 -0.03620 -2.16990 D13 1.02131 -0.00008 -0.01337 -0.02051 -0.03388 0.98743 D14 -0.06830 -0.00006 -0.00923 -0.02565 -0.03488 -0.10318 D15 3.08670 -0.00002 -0.01275 -0.01980 -0.03255 3.05415 D16 -2.00690 0.00006 0.00189 0.00303 0.00492 -2.00198 D17 1.11724 0.00005 0.00116 0.00270 0.00387 1.12111 D18 2.17981 0.00000 0.00138 0.00263 0.00401 2.18382 D19 -0.97924 -0.00001 0.00066 0.00230 0.00296 -0.97628 D20 0.11284 -0.00001 0.00121 0.00268 0.00389 0.11673 D21 -3.04620 -0.00002 0.00048 0.00235 0.00283 -3.04337 D22 3.12660 -0.00001 -0.00081 -0.00031 -0.00113 3.12547 D23 -0.01789 -0.00003 -0.00047 -0.00127 -0.00174 -0.01963 D24 0.00314 0.00000 -0.00007 0.00003 -0.00004 0.00310 D25 -3.14135 -0.00002 0.00028 -0.00093 -0.00065 3.14119 D26 -3.13318 0.00013 -0.00371 0.00927 0.00555 -3.12763 D27 0.01467 -0.00006 -0.00027 0.00004 -0.00023 0.01444 D28 -0.00552 0.00009 -0.00006 0.00319 0.00313 -0.00239 D29 -3.14085 -0.00009 0.00338 -0.00603 -0.00265 3.13968 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.059433 0.001800 NO RMS Displacement 0.017831 0.001200 NO Predicted change in Energy=-1.218670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553944 -0.318546 -0.563612 2 6 0 -0.554204 -0.341181 0.523385 3 1 0 0.420181 0.572148 -1.170525 4 1 0 0.439480 -1.179932 -1.212453 5 1 0 -0.419262 -1.229821 1.132121 6 1 0 -0.441213 0.522190 1.170413 7 6 0 -1.930446 -0.345033 -0.095404 8 6 0 -2.808819 0.628184 0.020649 9 1 0 -2.173231 -1.215149 -0.681758 10 1 0 -3.771164 0.582270 -0.452529 11 1 0 -2.603216 1.511506 0.597174 12 6 0 1.930450 -0.318500 0.054000 13 6 0 2.813473 -1.285674 -0.076413 14 1 0 2.170139 0.545453 0.650656 15 1 0 3.776478 -1.240983 0.395558 16 1 0 2.610254 -2.163691 -0.661776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552439 0.000000 3 H 1.086080 2.157064 0.000000 4 H 1.084473 2.168881 1.752688 0.000000 5 H 2.157096 1.085565 3.042028 2.497389 0.000000 6 H 2.168874 1.084814 2.494891 3.057922 1.752567 7 C 2.528262 1.508958 2.742727 2.749801 2.138537 8 C 3.542009 2.505135 3.442162 3.916794 3.224521 9 H 2.873210 2.199418 3.187336 2.666297 2.523248 10 H 4.419317 3.486259 4.252411 4.627350 4.126747 11 H 3.829382 2.763393 3.626028 4.447087 3.545517 12 C 1.508714 2.528704 2.138604 2.137513 2.741168 13 C 2.505628 3.548672 3.221246 2.633934 3.451702 14 H 2.198415 2.867815 2.525819 3.072996 3.176225 15 H 3.486492 4.425018 4.123686 3.704724 4.259916 16 H 2.764527 3.839263 3.541195 2.446075 3.642547 6 7 8 9 10 6 H 0.000000 7 C 2.138265 0.000000 8 C 2.634150 1.316115 0.000000 9 H 3.073885 1.076968 2.072493 0.000000 10 H 3.704878 2.091811 1.073366 2.415917 0.000000 11 H 2.445732 2.092610 1.074667 3.042236 1.824681 12 C 2.752803 3.863877 4.833011 4.264449 5.794512 13 C 3.926312 4.836314 5.939902 5.023806 6.854788 14 H 2.662677 4.261967 5.019340 4.872362 6.042967 15 H 4.636603 5.797650 6.855689 6.046512 7.810915 16 H 4.458960 4.924048 6.134054 4.876665 6.950294 11 12 13 14 15 11 H 0.000000 12 C 4.919155 0.000000 13 C 6.133388 1.316117 0.000000 14 H 4.870424 1.076969 2.072567 0.000000 15 H 6.951067 2.091758 1.073375 2.415937 0.000000 16 H 6.501714 2.092654 1.074645 3.042308 1.824671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543964 0.175072 -0.521415 2 6 0 0.545858 -0.178122 0.526254 3 1 0 -0.213127 -0.180444 -1.492871 4 1 0 -0.648597 1.252740 -0.582780 5 1 0 0.214395 0.174483 1.497980 6 1 0 0.652361 -1.256084 0.585208 7 6 0 1.870852 0.452293 0.174230 8 6 0 2.957061 -0.215312 -0.152286 9 1 0 1.889866 1.529042 0.184684 10 1 0 3.872606 0.282778 -0.408799 11 1 0 2.977125 -1.289579 -0.173708 12 6 0 -1.870140 -0.451677 -0.168345 13 6 0 -2.959679 0.218030 0.142396 14 1 0 -1.887430 -1.528505 -0.166521 15 1 0 -3.876175 -0.278543 0.398488 16 1 0 -2.980953 1.292408 0.153308 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9539079 1.3626778 1.3452189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0786908670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014381 0.000168 0.000284 Ang= 1.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692532933 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053650 0.000096653 -0.000183221 2 6 -0.000148327 0.000119250 0.000111585 3 1 -0.000034235 -0.000246618 0.000245690 4 1 0.000003884 -0.000144791 -0.000185398 5 1 0.000094360 -0.000036700 -0.000064315 6 1 -0.000082936 -0.000028374 0.000020790 7 6 0.000031163 0.000081181 -0.000007948 8 6 -0.000061339 0.000024886 0.000006816 9 1 0.000046632 0.000001908 0.000034299 10 1 -0.000019271 0.000001484 0.000009086 11 1 0.000013078 -0.000007806 -0.000020852 12 6 0.000095523 0.000216630 -0.000035773 13 6 -0.000113346 -0.000154783 0.000232200 14 1 0.000074586 0.000006623 -0.000030232 15 1 0.000013377 0.000006065 -0.000022849 16 1 0.000033201 0.000064392 -0.000109877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246618 RMS 0.000100399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335329 RMS 0.000071425 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= -1.46D-05 DEPred=-1.22D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 8.4853D-01 2.6378D-01 Trust test= 1.20D+00 RLast= 8.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00202 0.00252 0.00649 0.01718 0.01995 Eigenvalues --- 0.03192 0.03199 0.03257 0.03837 0.04217 Eigenvalues --- 0.04632 0.05447 0.05460 0.09080 0.09116 Eigenvalues --- 0.12755 0.13673 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16194 0.21928 0.21987 Eigenvalues --- 0.22034 0.22737 0.27820 0.31493 0.31588 Eigenvalues --- 0.35200 0.35297 0.35611 0.36355 0.36357 Eigenvalues --- 0.36654 0.36657 0.36802 0.36805 0.39198 Eigenvalues --- 0.62931 0.63086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.67769099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11992 0.08636 -0.11677 -0.08951 Iteration 1 RMS(Cart)= 0.00701770 RMS(Int)= 0.00002373 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93368 0.00015 -0.00007 0.00068 0.00061 2.93430 R2 2.05239 -0.00034 0.00059 -0.00141 -0.00082 2.05157 R3 2.04936 0.00023 -0.00055 0.00103 0.00049 2.04985 R4 2.85106 0.00011 -0.00011 0.00032 0.00021 2.85127 R5 2.05142 0.00001 -0.00022 0.00019 -0.00003 2.05139 R6 2.05000 -0.00002 0.00019 -0.00025 -0.00007 2.04993 R7 2.85152 -0.00002 0.00000 -0.00003 -0.00004 2.85148 R8 2.48710 0.00006 -0.00003 0.00011 0.00009 2.48718 R9 2.03517 -0.00003 0.00001 -0.00008 -0.00007 2.03511 R10 2.02837 0.00001 -0.00001 0.00005 0.00003 2.02840 R11 2.03083 -0.00002 0.00003 -0.00006 -0.00003 2.03080 R12 2.48710 0.00001 0.00001 -0.00001 0.00000 2.48710 R13 2.03518 0.00001 -0.00003 0.00002 -0.00001 2.03517 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03078 0.00000 0.00002 0.00000 0.00002 2.03080 A1 1.89159 -0.00008 -0.00064 -0.00010 -0.00074 1.89084 A2 1.90922 0.00005 0.00063 -0.00024 0.00039 1.90961 A3 1.94403 -0.00001 -0.00034 -0.00029 -0.00063 1.94340 A4 1.87975 0.00000 0.00005 0.00005 0.00011 1.87986 A5 1.91888 0.00004 -0.00013 0.00051 0.00037 1.91925 A6 1.91904 0.00000 0.00044 0.00007 0.00051 1.91955 A7 1.89214 -0.00013 -0.00026 -0.00077 -0.00103 1.89111 A8 1.90887 0.00009 0.00027 0.00034 0.00061 1.90947 A9 1.94329 0.00004 -0.00015 0.00023 0.00007 1.94336 A10 1.87978 0.00002 0.00000 0.00010 0.00010 1.87989 A11 1.91903 0.00007 0.00045 -0.00002 0.00043 1.91946 A12 1.91943 -0.00008 -0.00030 0.00011 -0.00019 1.91924 A13 2.17810 0.00007 -0.00006 0.00023 0.00017 2.17827 A14 2.01632 -0.00008 0.00014 -0.00039 -0.00026 2.01607 A15 2.08862 0.00001 -0.00008 0.00017 0.00010 2.08871 A16 2.12688 0.00002 -0.00003 0.00015 0.00011 2.12699 A17 2.12636 -0.00002 0.00007 -0.00016 -0.00010 2.12626 A18 2.02994 0.00000 -0.00004 0.00002 -0.00002 2.02993 A19 2.17919 -0.00012 0.00023 -0.00078 -0.00057 2.17863 A20 2.01515 0.00012 -0.00023 0.00079 0.00055 2.01570 A21 2.08874 0.00000 0.00003 -0.00001 0.00000 2.08874 A22 2.12677 0.00002 -0.00001 0.00016 0.00014 2.12692 A23 2.12646 -0.00003 0.00006 -0.00024 -0.00018 2.12629 A24 2.02995 0.00001 -0.00005 0.00008 0.00003 2.02997 D1 -3.13879 0.00000 -0.00254 0.00013 -0.00241 -3.14121 D2 -1.09365 0.00000 -0.00253 0.00000 -0.00254 -1.09619 D3 1.03120 -0.00002 -0.00283 0.00051 -0.00232 1.02888 D4 1.09940 0.00001 -0.00260 0.00026 -0.00234 1.09706 D5 -3.13864 0.00001 -0.00259 0.00013 -0.00246 -3.14110 D6 -1.01379 -0.00001 -0.00289 0.00064 -0.00224 -1.01603 D7 -1.02568 -0.00001 -0.00334 0.00051 -0.00283 -1.02851 D8 1.01946 -0.00002 -0.00333 0.00038 -0.00296 1.01651 D9 -3.13887 -0.00003 -0.00363 0.00090 -0.00274 3.14158 D10 2.01620 0.00001 -0.01104 -0.00414 -0.01518 2.00102 D11 -1.10966 0.00003 -0.00949 -0.00406 -0.01356 -1.12322 D12 -2.16990 -0.00007 -0.01216 -0.00411 -0.01627 -2.18617 D13 0.98743 -0.00005 -0.01061 -0.00404 -0.01465 0.97278 D14 -0.10318 -0.00005 -0.01190 -0.00370 -0.01560 -0.11878 D15 3.05415 -0.00002 -0.01035 -0.00363 -0.01398 3.04017 D16 -2.00198 -0.00006 0.00136 -0.00024 0.00112 -2.00085 D17 1.12111 -0.00005 0.00106 0.00051 0.00157 1.12268 D18 2.18382 0.00003 0.00149 0.00059 0.00208 2.18590 D19 -0.97628 0.00005 0.00119 0.00134 0.00253 -0.97375 D20 0.11673 0.00002 0.00139 0.00042 0.00181 0.11854 D21 -3.04337 0.00003 0.00109 0.00116 0.00225 -3.04112 D22 3.12547 0.00002 -0.00038 0.00080 0.00042 3.12589 D23 -0.01963 0.00002 -0.00035 0.00083 0.00048 -0.01914 D24 0.00310 0.00001 -0.00007 0.00003 -0.00004 0.00306 D25 3.14119 0.00001 -0.00003 0.00006 0.00003 3.14121 D26 -3.12763 -0.00001 0.00129 -0.00061 0.00069 -3.12695 D27 0.01444 0.00013 0.00228 0.00251 0.00479 0.01924 D28 -0.00239 -0.00004 -0.00032 -0.00067 -0.00100 -0.00339 D29 3.13968 0.00010 0.00067 0.00244 0.00311 -3.14039 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.025150 0.001800 NO RMS Displacement 0.007024 0.001200 NO Predicted change in Energy=-2.491722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554403 -0.316248 -0.567153 2 6 0 -0.552930 -0.343741 0.521025 3 1 0 0.417793 0.575554 -1.171017 4 1 0 0.441253 -1.176261 -1.218472 5 1 0 -0.416321 -1.235189 1.125237 6 1 0 -0.439963 0.516619 1.171996 7 6 0 -1.929789 -0.345425 -0.096352 8 6 0 -2.808054 0.627485 0.023535 9 1 0 -2.173219 -1.213930 -0.684760 10 1 0 -3.771040 0.582990 -0.448517 11 1 0 -2.601620 1.509170 0.602234 12 6 0 1.931185 -0.314540 0.050119 13 6 0 2.809800 -1.287085 -0.069672 14 1 0 2.174467 0.554389 0.638019 15 1 0 3.773056 -1.241730 0.401732 16 1 0 2.603820 -2.168817 -0.648467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552762 0.000000 3 H 1.085645 2.156481 0.000000 4 H 1.084731 2.169640 1.752615 0.000000 5 H 2.156604 1.085549 3.040941 2.496373 0.000000 6 H 2.169578 1.084778 2.495782 3.058875 1.752592 7 C 2.528580 1.508940 2.741213 2.751597 2.138819 8 C 3.541986 2.505267 3.440312 3.918429 3.225476 9 H 2.873950 2.199201 3.186227 2.668658 2.522545 10 H 4.419521 3.486413 4.250692 4.629386 4.127544 11 H 3.828850 2.763513 3.623936 4.448099 3.546910 12 C 1.508826 2.528524 2.138643 2.138173 2.741215 13 C 2.505360 3.542142 3.225536 2.634775 3.440691 14 H 2.198876 2.873851 2.521698 3.073392 3.186245 15 H 3.486399 4.419815 4.127208 3.705436 4.251397 16 H 2.763826 3.829319 3.547301 2.446787 3.624768 6 7 8 9 10 6 H 0.000000 7 C 2.138085 0.000000 8 C 2.634219 1.316160 0.000000 9 H 3.073519 1.076932 2.072560 0.000000 10 H 3.704935 2.091932 1.073384 2.416146 0.000000 11 H 2.445925 2.092582 1.074651 3.042228 1.824672 12 C 2.751686 3.863875 4.832030 4.265570 5.793925 13 C 3.918679 4.832302 5.935870 5.021371 6.851873 14 H 2.668671 4.265429 5.020802 4.876379 6.044041 15 H 4.629754 5.794298 6.851862 6.044785 7.808067 16 H 4.448625 4.917642 6.128563 4.871677 6.946313 11 12 13 14 15 11 H 0.000000 12 C 4.917018 0.000000 13 C 6.128129 1.316115 0.000000 14 H 4.870718 1.076963 2.072559 0.000000 15 H 6.945800 2.091841 1.073378 2.416063 0.000000 16 H 6.495263 2.092559 1.074655 3.042243 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543794 0.169362 -0.527514 2 6 0 0.543828 -0.169208 0.527720 3 1 0 -0.209863 -0.199196 -1.492542 4 1 0 -0.649030 1.246261 -0.604037 5 1 0 0.209987 0.198874 1.492853 6 1 0 0.649317 -1.246162 0.603788 7 6 0 1.870234 0.454319 0.168892 8 6 0 2.956142 -0.219174 -0.146525 9 1 0 1.890600 1.531051 0.164667 10 1 0 3.872877 0.274029 -0.408254 11 1 0 2.974670 -1.293645 -0.153198 12 6 0 -1.870122 -0.454111 -0.168778 13 6 0 -2.956281 0.218960 0.146486 14 1 0 -1.890252 -1.530880 -0.165188 15 1 0 -3.873085 -0.274646 0.407182 16 1 0 -2.975264 1.293428 0.153050 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9039610 1.3639225 1.3467157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0969783866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_ANTIPP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005593 0.000064 0.000105 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535185 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009285 0.000054238 -0.000064935 2 6 -0.000080357 0.000013076 0.000037867 3 1 0.000005513 -0.000048379 0.000028988 4 1 0.000004629 -0.000030725 0.000004619 5 1 0.000005403 -0.000011937 -0.000011212 6 1 0.000003436 -0.000005826 -0.000009022 7 6 -0.000003707 0.000019037 0.000023498 8 6 -0.000004547 -0.000010137 -0.000005189 9 1 0.000013301 -0.000002378 -0.000002419 10 1 0.000004912 -0.000002963 0.000001068 11 1 0.000006612 0.000001032 0.000000018 12 6 0.000019670 0.000089691 -0.000006032 13 6 0.000051168 0.000004450 -0.000078593 14 1 -0.000003041 -0.000032546 0.000021224 15 1 -0.000015261 -0.000022905 0.000032242 16 1 -0.000017016 -0.000013728 0.000027877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089691 RMS 0.000029975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063439 RMS 0.000018376 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= -2.25D-06 DEPred=-2.49D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 8.4853D-01 1.1436D-01 Trust test= 9.04D-01 RLast= 3.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00255 0.00649 0.01721 0.02000 Eigenvalues --- 0.03194 0.03200 0.03246 0.04211 0.04381 Eigenvalues --- 0.04690 0.05450 0.05465 0.09073 0.09135 Eigenvalues --- 0.12762 0.13724 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16129 0.21922 0.21972 Eigenvalues --- 0.22041 0.22715 0.27687 0.31498 0.31542 Eigenvalues --- 0.35204 0.35298 0.35616 0.36353 0.36358 Eigenvalues --- 0.36652 0.36657 0.36799 0.36805 0.38299 Eigenvalues --- 0.62922 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.02367061D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98067 0.06552 -0.12446 0.06802 0.01025 Iteration 1 RMS(Cart)= 0.00028288 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93430 0.00006 0.00007 0.00014 0.00021 2.93450 R2 2.05157 -0.00006 -0.00013 -0.00003 -0.00015 2.05142 R3 2.04985 0.00002 0.00010 -0.00005 0.00006 2.04990 R4 2.85127 0.00003 0.00001 0.00010 0.00011 2.85138 R5 2.05139 0.00000 0.00002 -0.00001 0.00002 2.05141 R6 2.04993 -0.00001 -0.00003 0.00000 -0.00003 2.04991 R7 2.85148 -0.00002 0.00002 -0.00011 -0.00009 2.85140 R8 2.48718 -0.00001 0.00002 -0.00004 -0.00003 2.48715 R9 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R10 2.02840 0.00000 0.00001 -0.00002 -0.00002 2.02839 R11 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03080 R12 2.48710 0.00004 -0.00001 0.00008 0.00007 2.48716 R13 2.03517 -0.00002 0.00001 -0.00005 -0.00004 2.03512 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 1.89084 0.00000 0.00004 0.00003 0.00007 1.89091 A2 1.90961 -0.00001 -0.00003 -0.00010 -0.00013 1.90947 A3 1.94340 0.00001 0.00009 -0.00009 0.00000 1.94340 A4 1.87986 0.00001 0.00001 0.00007 0.00008 1.87994 A5 1.91925 0.00000 -0.00012 0.00032 0.00020 1.91945 A6 1.91955 -0.00001 0.00000 -0.00021 -0.00020 1.91935 A7 1.89111 -0.00001 -0.00003 -0.00012 -0.00015 1.89096 A8 1.90947 0.00000 0.00000 0.00001 0.00001 1.90948 A9 1.94336 0.00001 0.00006 -0.00005 0.00002 1.94338 A10 1.87989 0.00001 -0.00001 0.00011 0.00009 1.87998 A11 1.91946 0.00000 -0.00003 -0.00001 -0.00004 1.91942 A12 1.91924 0.00000 0.00001 0.00006 0.00007 1.91931 A13 2.17827 0.00001 0.00003 0.00002 0.00005 2.17831 A14 2.01607 -0.00002 -0.00003 -0.00008 -0.00011 2.01596 A15 2.08871 0.00001 0.00000 0.00006 0.00006 2.08877 A16 2.12699 0.00000 0.00002 -0.00003 -0.00001 2.12698 A17 2.12626 -0.00001 -0.00002 -0.00001 -0.00003 2.12623 A18 2.02993 0.00001 0.00000 0.00004 0.00004 2.02997 A19 2.17863 -0.00005 -0.00006 -0.00015 -0.00021 2.17841 A20 2.01570 0.00004 0.00005 0.00015 0.00020 2.01589 A21 2.08874 0.00001 0.00000 0.00001 0.00001 2.08874 A22 2.12692 0.00001 0.00000 0.00006 0.00006 2.12698 A23 2.12629 -0.00001 -0.00001 -0.00005 -0.00006 2.12623 A24 2.02997 0.00000 0.00001 -0.00002 0.00000 2.02997 D1 -3.14121 0.00000 0.00046 -0.00108 -0.00062 3.14135 D2 -1.09619 0.00000 0.00042 -0.00101 -0.00059 -1.09678 D3 1.02888 0.00000 0.00048 -0.00096 -0.00048 1.02840 D4 1.09706 -0.00001 0.00044 -0.00112 -0.00068 1.09639 D5 -3.14110 -0.00001 0.00040 -0.00105 -0.00064 3.14144 D6 -1.01603 0.00000 0.00046 -0.00100 -0.00054 -1.01657 D7 -1.02851 0.00001 0.00039 -0.00073 -0.00033 -1.02885 D8 1.01651 0.00000 0.00036 -0.00066 -0.00030 1.01621 D9 3.14158 0.00001 0.00042 -0.00061 -0.00019 3.14138 D10 2.00102 -0.00001 0.00035 -0.00030 0.00005 2.00107 D11 -1.12322 0.00001 0.00100 -0.00021 0.00079 -1.12242 D12 -2.18617 -0.00001 0.00038 -0.00012 0.00026 -2.18591 D13 0.97278 0.00002 0.00103 -0.00002 0.00101 0.97379 D14 -0.11878 0.00000 0.00032 0.00003 0.00036 -0.11842 D15 3.04017 0.00002 0.00097 0.00013 0.00110 3.04127 D16 -2.00085 0.00000 -0.00012 -0.00003 -0.00015 -2.00100 D17 1.12268 -0.00001 -0.00005 -0.00022 -0.00027 1.12240 D18 2.18590 0.00001 -0.00010 0.00016 0.00006 2.18596 D19 -0.97375 0.00000 -0.00003 -0.00004 -0.00007 -0.97382 D20 0.11854 0.00000 -0.00007 -0.00001 -0.00007 0.11846 D21 -3.04112 0.00000 0.00000 -0.00020 -0.00020 -3.04132 D22 3.12589 0.00000 0.00008 -0.00014 -0.00006 3.12583 D23 -0.01914 0.00000 -0.00001 0.00009 0.00008 -0.01907 D24 0.00306 0.00000 0.00001 0.00006 0.00007 0.00313 D25 3.14121 0.00000 -0.00008 0.00029 0.00021 3.14142 D26 -3.12695 0.00005 0.00085 0.00020 0.00106 -3.12589 D27 0.01924 -0.00002 -0.00009 -0.00014 -0.00023 0.01901 D28 -0.00339 0.00002 0.00018 0.00011 0.00029 -0.00310 D29 -3.14039 -0.00004 -0.00076 -0.00024 -0.00100 -3.14139 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.071916D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3374 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4124 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.708 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9651 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.982 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3523 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4048 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3464 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7095 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9769 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9643 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.8054 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5121 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6745 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8678 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8258 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3062 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.826 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.4908 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6758 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8634 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8272 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3089 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.022 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8071 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 58.9505 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8572 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0281 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -58.2143 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.9295 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.2415 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 179.9991 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 114.65 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -64.3555 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -125.2584 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 55.7361 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -6.8054 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 174.1891 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -114.6405 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 64.3246 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 125.243 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -55.7919 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 6.7917 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -174.2433 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.1002 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0967 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1752 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9784 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1609 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.1022 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1941 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554403 -0.316248 -0.567153 2 6 0 -0.552930 -0.343741 0.521025 3 1 0 0.417793 0.575554 -1.171017 4 1 0 0.441253 -1.176261 -1.218472 5 1 0 -0.416321 -1.235189 1.125237 6 1 0 -0.439963 0.516619 1.171996 7 6 0 -1.929789 -0.345425 -0.096352 8 6 0 -2.808054 0.627485 0.023535 9 1 0 -2.173219 -1.213930 -0.684760 10 1 0 -3.771040 0.582990 -0.448517 11 1 0 -2.601620 1.509170 0.602234 12 6 0 1.931185 -0.314540 0.050119 13 6 0 2.809800 -1.287085 -0.069672 14 1 0 2.174467 0.554389 0.638019 15 1 0 3.773056 -1.241730 0.401732 16 1 0 2.603820 -2.168817 -0.648467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552762 0.000000 3 H 1.085645 2.156481 0.000000 4 H 1.084731 2.169640 1.752615 0.000000 5 H 2.156604 1.085549 3.040941 2.496373 0.000000 6 H 2.169578 1.084778 2.495782 3.058875 1.752592 7 C 2.528580 1.508940 2.741213 2.751597 2.138819 8 C 3.541986 2.505267 3.440312 3.918429 3.225476 9 H 2.873950 2.199201 3.186227 2.668658 2.522545 10 H 4.419521 3.486413 4.250692 4.629386 4.127544 11 H 3.828850 2.763513 3.623936 4.448099 3.546910 12 C 1.508826 2.528524 2.138643 2.138173 2.741215 13 C 2.505360 3.542142 3.225536 2.634775 3.440691 14 H 2.198876 2.873851 2.521698 3.073392 3.186245 15 H 3.486399 4.419815 4.127208 3.705436 4.251397 16 H 2.763826 3.829319 3.547301 2.446787 3.624768 6 7 8 9 10 6 H 0.000000 7 C 2.138085 0.000000 8 C 2.634219 1.316160 0.000000 9 H 3.073519 1.076932 2.072560 0.000000 10 H 3.704935 2.091932 1.073384 2.416146 0.000000 11 H 2.445925 2.092582 1.074651 3.042228 1.824672 12 C 2.751686 3.863875 4.832030 4.265570 5.793925 13 C 3.918679 4.832302 5.935870 5.021371 6.851873 14 H 2.668671 4.265429 5.020802 4.876379 6.044041 15 H 4.629754 5.794298 6.851862 6.044785 7.808067 16 H 4.448625 4.917642 6.128563 4.871677 6.946313 11 12 13 14 15 11 H 0.000000 12 C 4.917018 0.000000 13 C 6.128129 1.316115 0.000000 14 H 4.870718 1.076963 2.072559 0.000000 15 H 6.945800 2.091841 1.073378 2.416063 0.000000 16 H 6.495263 2.092559 1.074655 3.042243 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543794 0.169362 -0.527514 2 6 0 0.543828 -0.169208 0.527720 3 1 0 -0.209863 -0.199196 -1.492542 4 1 0 -0.649030 1.246261 -0.604037 5 1 0 0.209987 0.198874 1.492853 6 1 0 0.649317 -1.246162 0.603788 7 6 0 1.870234 0.454319 0.168892 8 6 0 2.956142 -0.219174 -0.146525 9 1 0 1.890600 1.531051 0.164667 10 1 0 3.872877 0.274029 -0.408254 11 1 0 2.974670 -1.293645 -0.153198 12 6 0 -1.870122 -0.454111 -0.168778 13 6 0 -2.956281 0.218960 0.146486 14 1 0 -1.890252 -1.530880 -0.165188 15 1 0 -3.873085 -0.274646 0.407182 16 1 0 -2.975264 1.293428 0.153050 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9039610 1.3639225 1.3467157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56534 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43788 0.51323 0.53019 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85535 0.90358 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98692 0.99996 1.01562 1.01850 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11894 1.12371 1.12461 Alpha virt. eigenvalues -- 1.19320 1.21510 1.27299 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76264 1.81102 1.98566 2.16371 2.22791 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463066 0.234553 0.382668 0.391656 -0.049116 -0.043514 2 C 0.234553 5.462951 -0.049142 -0.043496 0.382656 0.391657 3 H 0.382668 -0.049142 0.501024 -0.022579 0.003367 -0.001048 4 H 0.391656 -0.043496 -0.022579 0.499231 -0.001044 0.002814 5 H -0.049116 0.382656 0.003367 -0.001044 0.500962 -0.022582 6 H -0.043514 0.391657 -0.001048 0.002814 -0.022582 0.499286 7 C -0.082188 0.273855 0.000960 -0.000107 -0.045495 -0.049633 8 C 0.000762 -0.080095 0.000919 0.000182 0.000951 0.001783 9 H -0.000137 -0.040134 0.000209 0.001402 -0.000553 0.002210 10 H -0.000070 0.002628 -0.000010 0.000000 -0.000059 0.000055 11 H 0.000056 -0.001950 0.000062 0.000003 0.000058 0.002262 12 C 0.273785 -0.082199 -0.045524 -0.049607 0.000956 -0.000101 13 C -0.080054 0.000761 0.000949 0.001784 0.000918 0.000182 14 H -0.040182 -0.000135 -0.000556 0.002211 0.000209 0.001402 15 H 0.002627 -0.000070 -0.000059 0.000055 -0.000010 0.000000 16 H -0.001947 0.000056 0.000057 0.002260 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082188 0.000762 -0.000137 -0.000070 0.000056 0.273785 2 C 0.273855 -0.080095 -0.040134 0.002628 -0.001950 -0.082199 3 H 0.000960 0.000919 0.000209 -0.000010 0.000062 -0.045524 4 H -0.000107 0.000182 0.001402 0.000000 0.000003 -0.049607 5 H -0.045495 0.000951 -0.000553 -0.000059 0.000058 0.000956 6 H -0.049633 0.001783 0.002210 0.000055 0.002262 -0.000101 7 C 5.268852 0.544559 0.398240 -0.051137 -0.054797 0.004462 8 C 0.544559 5.195567 -0.040990 0.396007 0.399797 -0.000055 9 H 0.398240 -0.040990 0.459297 -0.002115 0.002310 -0.000032 10 H -0.051137 0.396007 -0.002115 0.466160 -0.021672 0.000001 11 H -0.054797 0.399797 0.002310 -0.021672 0.469535 -0.000001 12 C 0.004462 -0.000055 -0.000032 0.000001 -0.000001 5.268836 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544587 14 H -0.000033 0.000002 0.000000 0.000000 0.000000 0.398245 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051150 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C -0.080054 -0.040182 0.002627 -0.001947 2 C 0.000761 -0.000135 -0.000070 0.000056 3 H 0.000949 -0.000556 -0.000059 0.000057 4 H 0.001784 0.002211 0.000055 0.002260 5 H 0.000918 0.000209 -0.000010 0.000062 6 H 0.000182 0.001402 0.000000 0.000003 7 C -0.000055 -0.000033 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 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 0.544587 0.398245 -0.051150 -0.054801 13 C 5.195521 -0.040986 0.396020 0.399798 14 H -0.040986 0.459350 -0.002118 0.002310 15 H 0.396020 -0.002118 0.466151 -0.021668 16 H 0.399798 0.002310 -0.021668 0.469526 Mulliken charges: 1 1 C -0.451966 2 C -0.451897 3 H 0.228701 4 H 0.215233 5 H 0.228721 6 H 0.215222 7 C -0.207482 8 C -0.419390 9 H 0.220292 10 H 0.210214 11 H 0.204338 12 C -0.207401 13 C -0.419428 14 H 0.220279 15 H 0.210222 16 H 0.204344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008032 2 C -0.007954 7 C 0.012811 8 C -0.004839 12 C 0.012878 13 C -0.004863 Electronic spatial extent (au): = 910.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= -0.0013 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8974 YY= -36.1944 ZZ= -42.0932 XY= -0.0384 XZ= -1.6234 YZ= 0.2358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1643 YY= 2.8673 ZZ= -3.0315 XY= -0.0384 XZ= -1.6234 YZ= 0.2358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0151 YYY= 0.0010 ZZZ= -0.0006 XYY= 0.0001 XXY= -0.0004 XXZ= -0.0168 XZZ= 0.0029 YZZ= -0.0001 YYZ= -0.0028 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0308 YYYY= -93.2226 ZZZZ= -87.8415 XXXY= 3.8812 XXXZ= -36.1808 YYYX= -1.7147 YYYZ= 0.1156 ZZZX= -1.0167 ZZZY= 1.3300 XXYY= -183.1931 XXZZ= -217.8895 YYZZ= -33.4051 XXYZ= -1.2528 YYXZ= -0.6113 ZZXY= -0.2033 N-N= 2.130969783866D+02 E-N=-9.643690859587D+02 KE= 2.312830117364D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|SB4510|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Antiperiplanar conformer 2 opt imization||0,1|C,0.5544031938,-0.3162481212,-0.5671525158|C,-0.5529295 65,-0.3437406728,0.5210246549|H,0.4177933863,0.5755537061,-1.171016808 3|H,0.4412533347,-1.1762612016,-1.2184718972|H,-0.4163207116,-1.235189 4042,1.1252374282|H,-0.4399625397,0.5166187446,1.1719956116|C,-1.92978 89855,-0.3454246698,-0.0963519415|C,-2.808054395,0.6274853131,0.023535 2526|H,-2.1732192789,-1.2139295334,-0.6847600718|H,-3.7710399258,0.582 9904288,-0.4485168295|H,-2.6016195159,1.5091700145,0.6022335449|C,1.93 11852947,-0.3145401266,0.0501189769|C,2.8098001713,-1.2870849983,-0.06 96716114|H,2.1744674576,0.5543888409,0.6380185213|H,3.7730556674,-1.24 17303428,0.4017318387|H,2.6038200714,-2.1688174272,-0.6484673836||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=6.214e-009|RMSF=2. 998e-005|Dipole=0.0001436,0.0002763,-0.0004305|Quadrupole=-0.0951165,1 .2467868,-1.1516704,-0.3805395,1.4083613,1.6536814|PG=C01 [X(C6H10)]|| @ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:45:41 2013.