Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-1185.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1210. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=Chair-631G.chk -------------------------------------- # 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; ----------- Chair-6-31G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41258 -0.00066 -0.27768 H 1.8044 -0.00115 -1.27964 C 0.97658 -1.20642 0.2571 H 1.29975 -2.12642 -0.19782 H 0.82217 -1.2777 1.31778 C 0.97779 1.20587 0.25641 H 1.30161 2.12517 -0.19942 H 0.82392 1.27817 1.3171 C -1.41259 0.00038 0.27766 H -1.80446 0.00016 1.27961 C -0.97684 1.20658 -0.2564 H -1.30012 2.12612 0.19932 H -0.82297 1.2787 -1.31711 C -0.9775 -1.20576 -0.2571 H -1.30143 -2.12537 0.19803 H -0.82293 -1.2774 -1.31777 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0206 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0208 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1911 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1914 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5023 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0181 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8681 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8451 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8219 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.553 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4468 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0094 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8735 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.857 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8224 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.562 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4306 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1923 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1894 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.503 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.861 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5698 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4333 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.009 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8687 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8194 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8414 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5573 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.436 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.006 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8822 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.826 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0779 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5106 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2113 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.771 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.7963 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4819 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.0507 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4784 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.2536 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7438 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8286 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4395 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0168 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.9085 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.3351 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.9213 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 59.1871 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.5694 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.3246 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.567 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -172.3234 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9291 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8356 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.4129 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.8316 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -59.2619 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.4897 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.4161 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.4904 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 172.242 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.2542 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -18.0621 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -164.4736 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4381 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.7544 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 35.834 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2166 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 18.0704 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 164.5155 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4763 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7633 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -35.7916 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412576 -0.000662 -0.277679 2 1 0 1.804396 -0.001155 -1.279640 3 6 0 0.976578 -1.206422 0.257099 4 1 0 1.299748 -2.126416 -0.197821 5 1 0 0.822166 -1.277700 1.317781 6 6 0 0.977785 1.205871 0.256406 7 1 0 1.301606 2.125165 -0.199424 8 1 0 0.823920 1.278173 1.317102 9 6 0 -1.412595 0.000375 0.277663 10 1 0 -1.804462 0.000163 1.279609 11 6 0 -0.976840 1.206576 -0.256395 12 1 0 -1.300117 2.126119 0.199321 13 1 0 -0.822972 1.278703 -1.317106 14 6 0 -0.977499 -1.205762 -0.257100 15 1 0 -1.301429 -2.125374 0.198035 16 1 0 -0.822935 -1.277397 -1.317765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389222 2.121207 0.000000 4 H 2.130244 2.437568 1.076002 0.000000 5 H 2.127182 3.056295 1.074230 1.801514 0.000000 6 C 1.389249 2.121234 2.412293 3.378479 2.705339 7 H 2.130159 2.437396 3.378391 4.251582 3.756496 8 H 2.127266 3.056318 2.705573 3.756678 2.555874 9 C 2.879235 3.574105 2.676739 3.479386 2.776595 10 H 3.574140 4.424208 3.199306 4.042432 2.921227 11 C 2.677160 3.200143 3.146757 4.036721 3.447619 12 H 3.479861 4.043590 4.036398 5.000107 4.164255 13 H 2.777563 2.922756 3.448528 4.165762 4.022972 14 C 2.676779 3.199313 2.020598 2.457025 2.392534 15 H 3.479444 4.042521 2.457087 2.631126 2.545985 16 H 2.776570 2.921150 2.392380 2.545759 3.106841 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074234 1.801508 0.000000 9 C 2.677235 3.479832 2.777625 0.000000 10 H 3.200246 4.043616 2.922859 1.075851 0.000000 11 C 2.020773 2.457309 2.392437 1.389252 2.121249 12 H 2.457428 2.632102 2.545580 2.130159 2.437432 13 H 2.392482 2.545495 3.106655 2.127220 3.056291 14 C 3.146871 4.036424 3.448645 1.389261 2.121225 15 H 4.036758 5.000085 4.165759 2.130143 2.437366 16 H 3.447786 4.164347 4.023132 2.127391 3.056453 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074237 1.801481 0.000000 14 C 2.412338 3.378437 2.705561 0.000000 15 H 3.378425 4.251493 3.756636 1.075995 0.000000 16 H 2.705608 3.756750 2.556100 1.074259 1.801575 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 -1.412577 -0.000659 0.277680 2 1 0 -1.804397 -0.001150 1.279641 3 6 0 -0.976585 -1.206421 -0.257098 4 1 0 -1.299759 -2.126413 0.197822 5 1 0 -0.822173 -1.277699 -1.317780 6 6 0 -0.977781 1.205872 -0.256405 7 1 0 -1.301597 2.125168 0.199425 8 1 0 -0.823915 1.278174 -1.317101 9 6 0 1.412594 0.000366 -0.277662 10 1 0 1.804461 0.000152 -1.279608 11 6 0 0.976844 1.206569 0.256396 12 1 0 1.300126 2.126110 -0.199320 13 1 0 0.822977 1.278696 1.317107 14 6 0 0.977492 -1.205769 0.257101 15 1 0 1.301418 -2.125383 -0.198034 16 1 0 0.822928 -1.277404 1.317766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907865 4.0330810 2.4714392 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7541961567 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.554467056 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18065 -10.18063 -10.18063 -10.18061 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80945 -0.75413 -0.69865 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47459 -0.45427 -0.43561 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35923 -0.35147 Alpha occ. eigenvalues -- -0.33793 -0.25140 -0.19866 Alpha virt. eigenvalues -- 0.00318 0.05034 0.11105 0.11486 0.13350 Alpha virt. eigenvalues -- 0.14412 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22949 0.31509 0.32010 Alpha virt. eigenvalues -- 0.36213 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57457 0.57525 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63416 0.65710 0.67289 0.73324 0.75329 Alpha virt. eigenvalues -- 0.80032 0.81750 0.82567 0.85339 0.87110 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91302 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96034 0.97170 0.99105 1.07670 1.17178 Alpha virt. eigenvalues -- 1.18936 1.22731 1.23579 1.38009 1.39789 Alpha virt. eigenvalues -- 1.41901 1.54300 1.56240 1.56326 1.73333 Alpha virt. eigenvalues -- 1.74432 1.74787 1.79712 1.81796 1.90160 Alpha virt. eigenvalues -- 1.99392 2.02596 2.04826 2.07411 2.08754 Alpha virt. eigenvalues -- 2.10248 2.24483 2.27064 2.27312 2.27754 Alpha virt. eigenvalues -- 2.30200 2.30997 2.33057 2.50896 2.54267 Alpha virt. eigenvalues -- 2.60296 2.60513 2.77894 2.81352 2.86805 Alpha virt. eigenvalues -- 2.89759 4.17401 4.27046 4.28239 4.41846 Alpha virt. eigenvalues -- 4.42264 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786199 0.379945 0.566681 -0.028264 -0.033464 0.566702 2 H 0.379945 0.617838 -0.054920 -0.007555 0.006000 -0.054914 3 C 0.566681 -0.054920 5.088297 0.362200 0.377030 -0.046239 4 H -0.028264 -0.007555 0.362200 0.574615 -0.042437 0.005824 5 H -0.033464 0.006000 0.377030 -0.042437 0.571802 -0.009277 6 C 0.566702 -0.054914 -0.046239 0.005824 -0.009277 5.088217 7 H -0.028273 -0.007559 0.005825 -0.000231 -0.000096 0.362211 8 H -0.033452 0.005999 -0.009278 -0.000096 0.005325 0.377035 9 C -0.052403 -0.000374 -0.038307 0.001936 -0.006977 -0.038288 10 H -0.000374 0.000027 -0.001128 -0.000045 0.001553 -0.001116 11 C -0.038295 -0.001117 -0.023399 0.000595 -0.000205 0.137335 12 H 0.001936 -0.000045 0.000595 -0.000002 -0.000045 -0.008700 13 H -0.006972 0.001547 -0.000205 -0.000044 0.000080 -0.020609 14 C -0.038307 -0.001127 0.137344 -0.008715 -0.020619 -0.023395 15 H 0.001937 -0.000045 -0.008707 -0.000774 -0.002023 0.000595 16 H -0.006979 0.001553 -0.020628 -0.002024 0.002259 -0.000204 7 8 9 10 11 12 1 C -0.028273 -0.033452 -0.052403 -0.000374 -0.038295 0.001936 2 H -0.007559 0.005999 -0.000374 0.000027 -0.001117 -0.000045 3 C 0.005825 -0.009278 -0.038307 -0.001128 -0.023399 0.000595 4 H -0.000231 -0.000096 0.001936 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005325 -0.006977 0.001553 -0.000205 -0.000045 6 C 0.362211 0.377035 -0.038288 -0.001116 0.137335 -0.008700 7 H 0.574627 -0.042443 0.001936 -0.000045 -0.008702 -0.000769 8 H -0.042443 0.571784 -0.006972 0.001546 -0.020610 -0.002028 9 C 0.001936 -0.006972 4.786220 0.379943 0.566709 -0.028273 10 H -0.000045 0.001546 0.379943 0.617828 -0.054916 -0.007559 11 C -0.008702 -0.020610 0.566709 -0.054916 5.088239 0.362208 12 H -0.000769 -0.002028 -0.028273 -0.007559 0.362208 0.574637 13 H -0.002028 0.002256 -0.033456 0.005999 0.377037 -0.042446 14 C 0.000595 -0.000204 0.566662 -0.054908 -0.046244 0.005825 15 H -0.000002 -0.000044 -0.028269 -0.007556 0.005825 -0.000231 16 H -0.000045 0.000080 -0.033452 0.005998 -0.009272 -0.000096 13 14 15 16 1 C -0.006972 -0.038307 0.001937 -0.006979 2 H 0.001547 -0.001127 -0.000045 0.001553 3 C -0.000205 0.137344 -0.008707 -0.020628 4 H -0.000044 -0.008715 -0.000774 -0.002024 5 H 0.000080 -0.020619 -0.002023 0.002259 6 C -0.020609 -0.023395 0.000595 -0.000204 7 H -0.002028 0.000595 -0.000002 -0.000045 8 H 0.002256 -0.000204 -0.000044 0.000080 9 C -0.033456 0.566662 -0.028269 -0.033452 10 H 0.005999 -0.054908 -0.007556 0.005998 11 C 0.377037 -0.046244 0.005825 -0.009272 12 H -0.042446 0.005825 -0.000231 -0.000096 13 H 0.571794 -0.009277 -0.000096 0.005322 14 C -0.009277 5.088287 0.362195 0.377032 15 H -0.000096 0.362195 0.574619 -0.042434 16 H 0.005322 0.377032 -0.042434 0.571787 Mulliken charges: 1 1 C -0.036619 2 H 0.114747 3 C -0.335162 4 H 0.145017 5 H 0.151094 6 C -0.335177 7 H 0.144999 8 H 0.151104 9 C -0.036634 10 H 0.114753 11 C -0.335187 12 H 0.144992 13 H 0.151099 14 C -0.335144 15 H 0.145012 16 H 0.151104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078129 3 C -0.039051 6 C -0.039073 9 C 0.078119 11 C -0.039096 14 C -0.039028 Electronic spatial extent (au): = 567.6215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2003 YY= -35.4643 ZZ= -36.1372 XY= -0.0024 XZ= -1.7058 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4696 ZZ= 1.7967 XY= -0.0024 XZ= -1.7058 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0044 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0009 XXZ= -0.0009 XZZ= -0.0002 YZZ= 0.0017 YYZ= 0.0004 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7689 YYYY= -312.4189 ZZZZ= -90.7530 XXXY= -0.0156 XXXZ= -10.3655 YYYX= -0.0029 YYYZ= -0.0036 ZZZX= -1.5151 ZZZY= -0.0015 XXYY= -110.9423 XXZZ= -72.9806 YYZZ= -69.1432 XXYZ= 0.0000 YYXZ= -3.5266 ZZXY= -0.0007 N-N= 2.317541961567D+02 E-N=-1.005903757279D+03 KE= 2.325127513258D+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 0.009025467 0.000025227 0.004105562 2 1 0.002577656 -0.000004234 -0.009837156 3 6 -0.005843178 -0.002187127 -0.004188305 4 1 0.003747543 -0.008009049 -0.002738606 5 1 -0.000715640 -0.001050864 0.009249657 6 6 -0.005845579 0.002151837 -0.004176959 7 1 0.003749887 0.008020025 -0.002746561 8 1 -0.000710089 0.001050390 0.009245750 9 6 -0.009007960 0.000014757 -0.004133717 10 1 -0.002578343 -0.000004837 0.009832867 11 6 0.005826358 0.002142509 0.004163750 12 1 -0.003736954 0.008023037 0.002752214 13 1 0.000717363 0.001051182 -0.009243558 14 6 0.005847016 -0.002162868 0.004211171 15 1 -0.003748797 -0.008019848 0.002730541 16 1 0.000695249 -0.001040136 -0.009226651 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837156 RMS 0.005243761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012687516 RMS 0.004220409 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06636 0.06933 0.06948 0.07008 0.07983 Eigenvalues --- 0.07990 0.08001 0.08007 0.08489 0.08686 Eigenvalues --- 0.09235 0.10527 0.11492 0.14266 0.14738 Eigenvalues --- 0.15081 0.16957 0.22074 0.36482 0.36483 Eigenvalues --- 0.36484 0.36484 0.36500 0.36501 0.36697 Eigenvalues --- 0.36700 0.36700 0.36701 0.43195 0.44701 Eigenvalues --- 0.47449 0.47452 RFO step: Lambda=-4.38920081D-03 EMin= 7.87093821D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01992447 RMS(Int)= 0.00013261 Iteration 2 RMS(Cart)= 0.00007933 RMS(Int)= 0.00005407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02737 0.02737 2.06043 R2 2.62525 0.01269 0.00000 0.02650 0.02650 2.65175 R3 2.62530 0.01266 0.00000 0.02643 0.02643 2.65173 R4 2.03335 0.00914 0.00000 0.02474 0.02474 2.05809 R5 2.03000 0.00930 0.00000 0.02504 0.02504 2.05504 R6 3.81838 0.00275 0.00000 0.03088 0.03088 3.84926 R7 2.03332 0.00915 0.00000 0.02478 0.02478 2.05809 R8 2.03001 0.00929 0.00000 0.02503 0.02503 2.05503 R9 3.81871 0.00275 0.00000 0.03077 0.03077 3.84947 R10 2.03306 0.01011 0.00000 0.02736 0.02736 2.06042 R11 2.62531 0.01266 0.00000 0.02643 0.02643 2.65174 R12 2.62532 0.01265 0.00000 0.02643 0.02643 2.65175 R13 2.03332 0.00915 0.00000 0.02478 0.02478 2.05810 R14 2.03001 0.00929 0.00000 0.02502 0.02502 2.05504 R15 2.03334 0.00914 0.00000 0.02476 0.02476 2.05809 R16 2.03005 0.00927 0.00000 0.02497 0.02497 2.05502 A1 2.06282 -0.00025 0.00000 -0.00585 -0.00595 2.05687 A2 2.06283 -0.00025 0.00000 -0.00588 -0.00597 2.05685 A3 2.10316 0.00017 0.00000 0.00282 0.00265 2.10581 A4 2.07726 0.00005 0.00000 0.00074 0.00060 2.07786 A5 2.07464 -0.00031 0.00000 -0.00475 -0.00480 2.06984 A6 1.77753 0.00058 0.00000 0.01083 0.01077 1.78830 A7 1.98657 -0.00042 0.00000 -0.00803 -0.00808 1.97849 A8 1.75498 0.00087 0.00000 0.01021 0.01019 1.76517 A9 1.68331 -0.00027 0.00000 -0.00020 -0.00017 1.68315 A10 2.07711 0.00004 0.00000 0.00078 0.00065 2.07775 A11 2.07473 -0.00031 0.00000 -0.00475 -0.00480 2.06994 A12 1.77774 0.00058 0.00000 0.01074 0.01068 1.78842 A13 1.98658 -0.00042 0.00000 -0.00802 -0.00807 1.97851 A14 1.75514 0.00086 0.00000 0.01010 0.01008 1.76522 A15 1.68303 -0.00027 0.00000 -0.00010 -0.00006 1.68297 A16 2.06284 -0.00025 0.00000 -0.00587 -0.00597 2.05688 A17 2.06279 -0.00025 0.00000 -0.00587 -0.00597 2.05682 A18 2.10317 0.00018 0.00000 0.00283 0.00267 2.10584 A19 1.77781 0.00058 0.00000 0.01070 0.01064 1.78845 A20 1.75527 0.00086 0.00000 0.01003 0.01000 1.76528 A21 1.68308 -0.00027 0.00000 -0.00015 -0.00012 1.68296 A22 2.07710 0.00004 0.00000 0.00078 0.00065 2.07775 A23 2.07465 -0.00030 0.00000 -0.00469 -0.00473 2.06992 A24 1.98652 -0.00042 0.00000 -0.00799 -0.00804 1.97849 A25 1.77747 0.00059 0.00000 0.01088 0.01082 1.78829 A26 1.75506 0.00086 0.00000 0.01019 0.01016 1.76522 A27 1.68313 -0.00026 0.00000 -0.00008 -0.00004 1.68309 A28 2.07705 0.00006 0.00000 0.00089 0.00076 2.07780 A29 2.07489 -0.00033 0.00000 -0.00495 -0.00500 2.06989 A30 1.98664 -0.00042 0.00000 -0.00807 -0.00812 1.97852 D1 0.31552 0.00130 0.00000 0.02646 0.02644 0.34196 D2 2.87125 -0.00009 0.00000 0.00176 0.00179 2.87304 D3 -1.59194 -0.00017 0.00000 0.00656 0.00654 -1.58540 D4 3.10269 0.00023 0.00000 -0.00276 -0.00278 3.09991 D5 -0.62476 -0.00115 0.00000 -0.02746 -0.02743 -0.65219 D6 1.19523 -0.00123 0.00000 -0.02266 -0.02268 1.17256 D7 -0.31504 -0.00130 0.00000 -0.02663 -0.02661 -0.34165 D8 -2.87069 0.00009 0.00000 -0.00204 -0.00206 -2.87275 D9 1.59268 0.00016 0.00000 -0.00691 -0.00688 1.58579 D10 -3.10221 -0.00023 0.00000 0.00259 0.00261 -3.09961 D11 0.62533 0.00115 0.00000 0.02719 0.02715 0.65248 D12 -1.19449 0.00122 0.00000 0.02232 0.02233 -1.17216 D13 -0.96023 0.00067 0.00000 0.01216 0.01224 -0.94798 D14 -3.10509 0.00008 0.00000 0.00353 0.00354 -3.10155 D15 1.15777 0.00040 0.00000 0.00975 0.00980 1.16756 D16 -3.10531 0.00009 0.00000 0.00371 0.00371 -3.10160 D17 1.03301 -0.00050 0.00000 -0.00492 -0.00499 1.02802 D18 -0.98732 -0.00018 0.00000 0.00130 0.00127 -0.98605 D19 1.15758 0.00041 0.00000 0.00991 0.00996 1.16754 D20 -0.98728 -0.00018 0.00000 0.00128 0.00125 -0.98603 D21 -3.00761 0.00013 0.00000 0.00750 0.00751 -3.00010 D22 0.95869 -0.00065 0.00000 -0.01145 -0.01153 0.94716 D23 3.10382 -0.00007 0.00000 -0.00305 -0.00306 3.10076 D24 -1.15912 -0.00039 0.00000 -0.00925 -0.00929 -1.16841 D25 3.10375 -0.00007 0.00000 -0.00302 -0.00302 3.10073 D26 -1.03431 0.00050 0.00000 0.00538 0.00545 -1.02887 D27 0.98593 0.00018 0.00000 -0.00081 -0.00078 0.98515 D28 -1.15918 -0.00039 0.00000 -0.00921 -0.00925 -1.16843 D29 0.98594 0.00018 0.00000 -0.00081 -0.00078 0.98516 D30 3.00619 -0.00013 0.00000 -0.00700 -0.00701 2.99918 D31 1.59269 0.00016 0.00000 -0.00688 -0.00686 1.58583 D32 -0.31524 -0.00129 0.00000 -0.02649 -0.02647 -0.34171 D33 -2.87061 0.00008 0.00000 -0.00208 -0.00211 -2.87271 D34 -1.19447 0.00122 0.00000 0.02233 0.02235 -1.17212 D35 -3.10240 -0.00023 0.00000 0.00273 0.00274 -3.09966 D36 0.62542 0.00115 0.00000 0.02714 0.02710 0.65252 D37 -1.59203 -0.00016 0.00000 0.00658 0.00656 -1.58547 D38 0.31539 0.00130 0.00000 0.02654 0.02652 0.34191 D39 2.87134 -0.00010 0.00000 0.00166 0.00169 2.87303 D40 1.19514 -0.00122 0.00000 -0.02263 -0.02265 1.17249 D41 3.10255 0.00024 0.00000 -0.00267 -0.00268 3.09987 D42 -0.62468 -0.00116 0.00000 -0.02755 -0.02751 -0.65219 Item Value Threshold Converged? Maximum Force 0.012688 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.045163 0.001800 NO RMS Displacement 0.019907 0.001200 NO Predicted change in Energy=-2.242065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435808 -0.000597 -0.274485 2 1 0 1.826900 -0.000936 -1.292261 3 6 0 0.985546 -1.219542 0.255172 4 1 0 1.320479 -2.150195 -0.200714 5 1 0 0.833526 -1.295819 1.329267 6 6 0 0.986607 1.218916 0.254743 7 1 0 1.322182 2.149053 -0.201725 8 1 0 0.834882 1.295879 1.328829 9 6 0 -1.435819 0.000452 0.274467 10 1 0 -1.826962 0.000408 1.292221 11 6 0 -0.985695 1.219619 -0.254781 12 1 0 -1.320655 2.150018 0.201611 13 1 0 -0.833908 1.296423 -1.328871 14 6 0 -0.986444 -1.218860 -0.255102 15 1 0 -1.322102 -2.149206 0.200884 16 1 0 -0.834414 -1.295356 -1.329172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090330 0.000000 3 C 1.403246 2.141828 0.000000 4 H 2.153954 2.463180 1.089095 0.000000 5 H 2.147642 3.088029 1.087478 1.818770 0.000000 6 C 1.403237 2.141810 2.438458 3.416112 2.738965 7 H 2.153880 2.463018 3.416066 4.299248 3.801297 8 H 2.147691 3.088032 2.739120 3.801412 2.591698 9 C 2.923627 3.619389 2.711414 3.528209 2.818306 10 H 3.619425 4.475518 3.236348 4.093938 2.959691 11 C 2.711641 3.236791 3.177318 4.083750 3.485140 12 H 3.528441 4.094552 4.083548 5.062537 4.217332 13 H 2.818794 2.960469 3.485639 4.218210 4.070104 14 C 2.711429 3.236348 2.036940 2.488420 2.414215 15 H 3.528253 4.093991 2.488466 2.672923 2.578420 16 H 2.818275 2.959642 2.414155 2.578319 3.138363 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 H 1.087476 1.818781 0.000000 9 C 2.711677 3.528430 2.818846 0.000000 10 H 3.236865 4.094589 2.960574 1.090328 0.000000 11 C 2.037054 2.488566 2.414153 1.403240 2.141826 12 H 2.488620 2.673437 2.578083 2.153881 2.463048 13 H 2.414149 2.578015 3.138189 2.147680 3.088031 14 C 3.177361 4.083558 3.485682 1.403248 2.141797 15 H 4.083783 5.062545 4.218228 2.153921 2.463075 16 H 3.485178 4.217344 4.070137 2.147665 3.088018 11 12 13 14 15 11 C 0.000000 12 H 1.089097 0.000000 13 H 1.087478 1.818770 0.000000 14 C 2.438480 3.416084 2.739142 0.000000 15 H 3.416106 4.299225 3.801426 1.089097 0.000000 16 H 2.739033 3.801359 2.591779 1.087471 1.818783 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 -1.436055 -0.000328 0.273199 2 1 0 -1.828062 -0.000569 1.290623 3 6 0 -0.985544 -1.219370 -0.256023 4 1 0 -1.321059 -2.149950 0.199584 5 1 0 -0.832573 -1.295701 -1.329980 6 6 0 -0.986153 1.219088 -0.255655 7 1 0 -1.321965 2.149299 0.200488 8 1 0 -0.833449 1.295996 -1.329607 9 6 0 1.436064 0.000175 -0.273174 10 1 0 1.828121 0.000032 -1.290576 11 6 0 0.985691 1.219438 0.255639 12 1 0 1.321233 2.149764 -0.200474 13 1 0 0.832953 1.296297 1.329591 14 6 0 0.985987 -1.219042 0.256021 15 1 0 1.321882 -2.149461 -0.199640 16 1 0 0.832978 -1.295482 1.329956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997331 3.9390725 2.4124429 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1986008403 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Chair-631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000637 0.000092 Ang= 0.07 deg. 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 canonical form, NReq=19626819. 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) = -234.556632694 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 0.001532161 0.000005086 0.001572176 2 1 -0.000567994 -0.000001266 -0.000265394 3 6 -0.002486827 0.000586048 -0.001658879 4 1 0.000616914 0.000235863 0.000305342 5 1 0.000209138 -0.000075265 0.000087009 6 6 -0.002478456 -0.000588709 -0.001653587 7 1 0.000612788 -0.000231658 0.000310971 8 1 0.000210521 0.000069762 0.000086979 9 6 -0.001529684 0.000005438 -0.001572738 10 1 0.000567348 0.000002225 0.000266944 11 6 0.002469485 -0.000592444 0.001648752 12 1 -0.000609895 -0.000232415 -0.000308875 13 1 -0.000208972 0.000069819 -0.000085913 14 6 0.002489604 0.000587922 0.001667641 15 1 -0.000613643 0.000234601 -0.000308956 16 1 -0.000212486 -0.000075007 -0.000091470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489604 RMS 0.001018039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298711 RMS 0.000332750 Search for a local minimum. Step number 2 out of a maximum of 98 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= -2.17D-03 DEPred=-2.24D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3922D-01 Trust test= 9.66D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02338 0.03457 Eigenvalues --- 0.04365 0.04394 0.05903 0.05910 0.06200 Eigenvalues --- 0.06684 0.06877 0.06978 0.06981 0.08016 Eigenvalues --- 0.08027 0.08027 0.08046 0.08553 0.08829 Eigenvalues --- 0.09321 0.10506 0.11581 0.14390 0.14615 Eigenvalues --- 0.14952 0.17046 0.22082 0.36427 0.36482 Eigenvalues --- 0.36483 0.36484 0.36500 0.36617 0.36698 Eigenvalues --- 0.36700 0.36700 0.36776 0.43316 0.44812 Eigenvalues --- 0.47450 0.49329 RFO step: Lambda=-1.19739197D-04 EMin= 7.81709809D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00256536 RMS(Int)= 0.00001652 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00005 0.00000 0.00081 0.00081 2.06124 R2 2.65175 -0.00074 0.00000 -0.00090 -0.00090 2.65085 R3 2.65173 -0.00074 0.00000 -0.00092 -0.00092 2.65081 R4 2.05809 -0.00014 0.00000 0.00023 0.00023 2.05832 R5 2.05504 0.00006 0.00000 0.00077 0.00077 2.05580 R6 3.84926 -0.00130 0.00000 -0.01448 -0.01448 3.83478 R7 2.05809 -0.00014 0.00000 0.00023 0.00023 2.05833 R8 2.05503 0.00006 0.00000 0.00076 0.00077 2.05580 R9 3.84947 -0.00129 0.00000 -0.01446 -0.01445 3.83502 R10 2.06042 0.00005 0.00000 0.00082 0.00082 2.06124 R11 2.65174 -0.00074 0.00000 -0.00093 -0.00093 2.65081 R12 2.65175 -0.00074 0.00000 -0.00090 -0.00090 2.65085 R13 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R14 2.05504 0.00005 0.00000 0.00076 0.00076 2.05580 R15 2.05809 -0.00014 0.00000 0.00023 0.00023 2.05832 R16 2.05502 0.00006 0.00000 0.00077 0.00078 2.05580 A1 2.05687 0.00000 0.00000 -0.00206 -0.00210 2.05477 A2 2.05685 0.00000 0.00000 -0.00206 -0.00209 2.05476 A3 2.10581 -0.00013 0.00000 -0.00040 -0.00042 2.10539 A4 2.07786 -0.00026 0.00000 -0.00272 -0.00275 2.07511 A5 2.06984 -0.00006 0.00000 -0.00138 -0.00139 2.06846 A6 1.78830 0.00020 0.00000 0.00361 0.00361 1.79191 A7 1.97849 -0.00004 0.00000 -0.00199 -0.00201 1.97648 A8 1.76517 0.00046 0.00000 0.00572 0.00573 1.77090 A9 1.68315 -0.00004 0.00000 0.00111 0.00112 1.68427 A10 2.07775 -0.00025 0.00000 -0.00265 -0.00268 2.07507 A11 2.06994 -0.00006 0.00000 -0.00141 -0.00142 2.06852 A12 1.78842 0.00020 0.00000 0.00352 0.00352 1.79194 A13 1.97851 -0.00004 0.00000 -0.00200 -0.00201 1.97650 A14 1.76522 0.00045 0.00000 0.00568 0.00568 1.77090 A15 1.68297 -0.00003 0.00000 0.00118 0.00119 1.68416 A16 2.05688 0.00000 0.00000 -0.00208 -0.00211 2.05477 A17 2.05682 0.00001 0.00000 -0.00203 -0.00206 2.05476 A18 2.10584 -0.00013 0.00000 -0.00041 -0.00043 2.10541 A19 1.78845 0.00020 0.00000 0.00350 0.00350 1.79195 A20 1.76528 0.00045 0.00000 0.00564 0.00565 1.77093 A21 1.68296 -0.00003 0.00000 0.00118 0.00118 1.68414 A22 2.07775 -0.00025 0.00000 -0.00265 -0.00268 2.07507 A23 2.06992 -0.00006 0.00000 -0.00139 -0.00140 2.06852 A24 1.97849 -0.00004 0.00000 -0.00198 -0.00200 1.97649 A25 1.78829 0.00020 0.00000 0.00363 0.00363 1.79191 A26 1.76522 0.00045 0.00000 0.00570 0.00570 1.77092 A27 1.68309 -0.00003 0.00000 0.00115 0.00116 1.68424 A28 2.07780 -0.00025 0.00000 -0.00268 -0.00271 2.07509 A29 2.06989 -0.00006 0.00000 -0.00141 -0.00142 2.06847 A30 1.97852 -0.00004 0.00000 -0.00202 -0.00204 1.97648 D1 0.34196 0.00060 0.00000 0.01472 0.01471 0.35667 D2 2.87304 -0.00004 0.00000 0.00341 0.00341 2.87645 D3 -1.58540 0.00002 0.00000 0.00647 0.00647 -1.57892 D4 3.09991 0.00024 0.00000 0.00120 0.00119 3.10111 D5 -0.65219 -0.00040 0.00000 -0.01011 -0.01011 -0.66230 D6 1.17256 -0.00034 0.00000 -0.00705 -0.00705 1.16551 D7 -0.34165 -0.00060 0.00000 -0.01485 -0.01485 -0.35650 D8 -2.87275 0.00004 0.00000 -0.00361 -0.00361 -2.87636 D9 1.58579 -0.00003 0.00000 -0.00669 -0.00669 1.57911 D10 -3.09961 -0.00024 0.00000 -0.00133 -0.00133 -3.10093 D11 0.65248 0.00040 0.00000 0.00991 0.00991 0.66239 D12 -1.17216 0.00033 0.00000 0.00683 0.00683 -1.16533 D13 -0.94798 0.00003 0.00000 0.00286 0.00287 -0.94511 D14 -3.10155 0.00005 0.00000 0.00216 0.00216 -3.09939 D15 1.16756 0.00000 0.00000 0.00271 0.00271 1.17028 D16 -3.10160 0.00005 0.00000 0.00220 0.00220 -3.09940 D17 1.02802 0.00007 0.00000 0.00150 0.00149 1.02951 D18 -0.98605 0.00003 0.00000 0.00205 0.00204 -0.98401 D19 1.16754 0.00001 0.00000 0.00273 0.00273 1.17027 D20 -0.98603 0.00003 0.00000 0.00203 0.00202 -0.98400 D21 -3.00010 -0.00002 0.00000 0.00258 0.00258 -2.99752 D22 0.94716 -0.00002 0.00000 -0.00239 -0.00239 0.94477 D23 3.10076 -0.00005 0.00000 -0.00172 -0.00172 3.09904 D24 -1.16841 0.00000 0.00000 -0.00223 -0.00224 -1.17065 D25 3.10073 -0.00004 0.00000 -0.00170 -0.00170 3.09903 D26 -1.02887 -0.00007 0.00000 -0.00103 -0.00102 -1.02989 D27 0.98515 -0.00002 0.00000 -0.00154 -0.00154 0.98361 D28 -1.16843 0.00000 0.00000 -0.00222 -0.00222 -1.17065 D29 0.98516 -0.00002 0.00000 -0.00155 -0.00155 0.98362 D30 2.99918 0.00002 0.00000 -0.00206 -0.00206 2.99712 D31 1.58583 -0.00003 0.00000 -0.00669 -0.00669 1.57914 D32 -0.34171 -0.00060 0.00000 -0.01480 -0.01479 -0.35650 D33 -2.87271 0.00004 0.00000 -0.00362 -0.00363 -2.87634 D34 -1.17212 0.00033 0.00000 0.00681 0.00681 -1.16531 D35 -3.09966 -0.00024 0.00000 -0.00130 -0.00129 -3.10095 D36 0.65252 0.00039 0.00000 0.00988 0.00988 0.66240 D37 -1.58547 0.00003 0.00000 0.00650 0.00650 -1.57897 D38 0.34191 0.00060 0.00000 0.01475 0.01474 0.35665 D39 2.87303 -0.00004 0.00000 0.00340 0.00340 2.87643 D40 1.17249 -0.00033 0.00000 -0.00701 -0.00701 1.16548 D41 3.09987 0.00024 0.00000 0.00124 0.00123 3.10110 D42 -0.65219 -0.00040 0.00000 -0.01012 -0.01011 -0.66231 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.008714 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-5.989406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436040 -0.000546 -0.272575 2 1 0 1.822305 -0.000784 -1.292651 3 6 0 0.981973 -1.218991 0.253713 4 1 0 1.322657 -2.148285 -0.200978 5 1 0 0.831676 -1.296690 1.328359 6 6 0 0.982964 1.218338 0.253497 7 1 0 1.324290 2.147256 -0.201484 8 1 0 0.832790 1.296433 1.328129 9 6 0 -1.436049 0.000507 0.272572 10 1 0 -1.822351 0.000595 1.292635 11 6 0 -0.982078 1.219036 -0.253549 12 1 0 -1.322758 2.148222 0.201370 13 1 0 -0.831832 1.296970 -1.328184 14 6 0 -0.982861 -1.218303 -0.253631 15 1 0 -1.324243 -2.147309 0.201125 16 1 0 -0.832595 -1.296190 -1.328265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090760 0.000000 3 C 1.402769 2.140427 0.000000 4 H 2.151920 2.460317 1.089218 0.000000 5 H 2.146679 3.087137 1.087884 1.818007 0.000000 6 C 1.402750 2.140403 2.437329 3.414101 2.739267 7 H 2.151882 2.460231 3.414088 4.295541 3.800507 8 H 2.146699 3.087135 2.739340 3.800555 2.593123 9 C 2.923368 3.614803 2.708203 3.528741 2.817798 10 H 3.614829 4.468470 3.229703 4.091410 2.954333 11 C 2.708327 3.229901 3.171559 4.080859 3.481525 12 H 3.528851 4.091668 4.080765 5.061627 4.216528 13 H 2.817996 2.954635 3.481716 4.216894 4.068360 14 C 2.708204 3.229686 2.029278 2.486574 2.408606 15 H 3.528759 4.091419 2.486599 2.677268 2.577246 16 H 2.817779 2.954292 2.408583 2.577198 3.134877 6 7 8 9 10 6 C 0.000000 7 H 1.089219 0.000000 8 H 1.087882 1.818017 0.000000 9 C 2.708339 3.528843 2.818023 0.000000 10 H 3.229938 4.091686 2.954696 1.090760 0.000000 11 C 2.029405 2.486692 2.408618 1.402749 2.140407 12 H 2.486716 2.677528 2.577114 2.151879 2.460235 13 H 2.408606 2.577072 3.134799 2.146698 3.087136 14 C 3.171571 4.080766 3.481730 1.402771 2.140419 15 H 4.080873 5.061631 4.216905 2.151911 2.460284 16 H 3.481534 4.216528 4.068370 2.146686 3.087132 11 12 13 14 15 11 C 0.000000 12 H 1.089220 0.000000 13 H 1.087882 1.818014 0.000000 14 C 2.437339 3.414095 2.739356 0.000000 15 H 3.414101 4.295531 3.800567 1.089219 0.000000 16 H 2.739292 3.800528 2.593160 1.087881 1.818009 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 -1.436426 -0.000104 0.270550 2 1 0 -1.824133 -0.000192 1.290080 3 6 0 -0.981994 -1.218704 -0.255061 4 1 0 -1.323608 -2.147879 0.199174 5 1 0 -0.830203 -1.296480 -1.329492 6 6 0 -0.982230 1.218625 -0.254914 7 1 0 -1.323911 2.147662 0.199557 8 1 0 -0.830513 1.296643 -1.329336 9 6 0 1.436430 0.000044 -0.270538 10 1 0 1.824173 -0.000017 -1.290054 11 6 0 0.982094 1.218729 0.254907 12 1 0 1.323704 2.147796 -0.199556 13 1 0 0.830354 1.296739 1.329327 14 6 0 0.982121 -1.218610 0.255058 15 1 0 1.323857 -2.147735 -0.199190 16 1 0 0.830313 -1.296421 1.329481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059278 3.9518053 2.4175347 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3945492128 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Chair-631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000384 0.000063 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556731625 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0102 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 0.001191872 0.000004267 0.000145897 2 1 -0.000264678 -0.000001017 0.000054197 3 6 -0.002300263 -0.000222298 -0.000626068 4 1 0.000288782 0.000144151 0.000238791 5 1 0.000290924 -0.000071259 -0.000067682 6 6 -0.002283356 0.000221215 -0.000623596 7 1 0.000286350 -0.000142933 0.000241586 8 1 0.000290296 0.000068397 -0.000067524 9 6 -0.001191791 0.000002780 -0.000145119 10 1 0.000265044 0.000000097 -0.000054002 11 6 0.002281459 0.000219929 0.000621746 12 1 -0.000285199 -0.000143074 -0.000241006 13 1 -0.000290240 0.000068345 0.000067847 14 6 0.002299888 -0.000221191 0.000628298 15 1 -0.000287310 0.000143729 -0.000239504 16 1 -0.000291778 -0.000071138 0.000066139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300263 RMS 0.000747288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307753 RMS 0.000239185 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.89D-05 DEPred=-5.99D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 7.3867D-01 1.4876D-01 Trust test= 1.65D+00 RLast= 4.96D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01224 0.01648 0.02310 0.03073 Eigenvalues --- 0.03461 0.04375 0.05822 0.05884 0.05890 Eigenvalues --- 0.06220 0.06692 0.06975 0.06999 0.07420 Eigenvalues --- 0.08019 0.08032 0.08052 0.08195 0.09322 Eigenvalues --- 0.09352 0.10510 0.11618 0.14551 0.14796 Eigenvalues --- 0.14888 0.17072 0.22088 0.36482 0.36483 Eigenvalues --- 0.36484 0.36500 0.36526 0.36611 0.36698 Eigenvalues --- 0.36700 0.36700 0.37592 0.43322 0.44813 Eigenvalues --- 0.47450 0.55318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.28603760D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84262 -1.84262 Iteration 1 RMS(Cart)= 0.00778835 RMS(Int)= 0.00011123 Iteration 2 RMS(Cart)= 0.00007465 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00014 0.00150 -0.00031 0.00119 2.06243 R2 2.65085 0.00024 -0.00166 0.00381 0.00215 2.65299 R3 2.65081 0.00024 -0.00170 0.00378 0.00209 2.65290 R4 2.05832 -0.00013 0.00043 0.00015 0.00058 2.05891 R5 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 R6 3.83478 -0.00131 -0.02668 -0.02833 -0.05501 3.77977 R7 2.05833 -0.00013 0.00043 0.00015 0.00058 2.05891 R8 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 R9 3.83502 -0.00130 -0.02663 -0.02806 -0.05469 3.78033 R10 2.06124 -0.00014 0.00151 -0.00031 0.00119 2.06243 R11 2.65081 0.00024 -0.00171 0.00379 0.00208 2.65289 R12 2.65085 0.00024 -0.00166 0.00380 0.00214 2.65299 R13 2.05833 -0.00013 0.00043 0.00015 0.00058 2.05890 R14 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 R15 2.05832 -0.00013 0.00042 0.00016 0.00058 2.05891 R16 2.05580 -0.00011 0.00143 -0.00015 0.00128 2.05708 A1 2.05477 0.00000 -0.00386 -0.00051 -0.00457 2.05020 A2 2.05476 0.00000 -0.00385 -0.00049 -0.00455 2.05022 A3 2.10539 -0.00006 -0.00077 -0.00082 -0.00175 2.10365 A4 2.07511 -0.00011 -0.00506 -0.00106 -0.00635 2.06876 A5 2.06846 -0.00005 -0.00256 -0.00157 -0.00426 2.06420 A6 1.79191 0.00008 0.00665 0.00193 0.00858 1.80049 A7 1.97648 -0.00007 -0.00371 -0.00310 -0.00700 1.96948 A8 1.77090 0.00022 0.01055 0.00323 0.01382 1.78471 A9 1.68427 0.00011 0.00206 0.00453 0.00661 1.69088 A10 2.07507 -0.00011 -0.00493 -0.00101 -0.00617 2.06891 A11 2.06852 -0.00005 -0.00262 -0.00158 -0.00433 2.06419 A12 1.79194 0.00007 0.00649 0.00187 0.00835 1.80029 A13 1.97650 -0.00007 -0.00371 -0.00309 -0.00699 1.96951 A14 1.77090 0.00022 0.01047 0.00323 0.01373 1.78463 A15 1.68416 0.00011 0.00219 0.00451 0.00673 1.69088 A16 2.05477 0.00000 -0.00389 -0.00048 -0.00458 2.05019 A17 2.05476 0.00000 -0.00380 -0.00051 -0.00451 2.05024 A18 2.10541 -0.00006 -0.00080 -0.00083 -0.00178 2.10363 A19 1.79195 0.00007 0.00645 0.00186 0.00831 1.80026 A20 1.77093 0.00022 0.01041 0.00321 0.01366 1.78458 A21 1.68414 0.00011 0.00217 0.00453 0.00672 1.69087 A22 2.07507 -0.00011 -0.00494 -0.00100 -0.00616 2.06891 A23 2.06852 -0.00005 -0.00258 -0.00159 -0.00429 2.06422 A24 1.97649 -0.00007 -0.00368 -0.00309 -0.00696 1.96953 A25 1.79191 0.00008 0.00668 0.00193 0.00860 1.80051 A26 1.77092 0.00022 0.01051 0.00321 0.01376 1.78468 A27 1.68424 0.00011 0.00213 0.00453 0.00669 1.69093 A28 2.07509 -0.00011 -0.00499 -0.00106 -0.00628 2.06881 A29 2.06847 -0.00005 -0.00262 -0.00156 -0.00432 2.06415 A30 1.97648 -0.00007 -0.00375 -0.00309 -0.00704 1.96944 D1 0.35667 0.00031 0.02711 0.00654 0.03356 0.39024 D2 2.87645 -0.00012 0.00629 -0.00429 0.00204 2.87850 D3 -1.57892 0.00004 0.01193 0.00175 0.01367 -1.56525 D4 3.10111 0.00015 0.00220 0.00139 0.00352 3.10463 D5 -0.66230 -0.00028 -0.01862 -0.00944 -0.02800 -0.69030 D6 1.16551 -0.00012 -0.01298 -0.00340 -0.01637 1.14914 D7 -0.35650 -0.00031 -0.02735 -0.00652 -0.03379 -0.39029 D8 -2.87636 0.00012 -0.00665 0.00422 -0.00248 -2.87884 D9 1.57911 -0.00004 -0.01232 -0.00175 -0.01408 1.56503 D10 -3.10093 -0.00015 -0.00244 -0.00137 -0.00374 -3.10467 D11 0.66239 0.00028 0.01826 0.00937 0.02757 0.68996 D12 -1.16533 0.00012 0.01259 0.00340 0.01597 -1.14936 D13 -0.94511 0.00000 0.00529 0.00078 0.00611 -0.93901 D14 -3.09939 0.00001 0.00398 -0.00011 0.00387 -3.09552 D15 1.17028 0.00000 0.00500 0.00115 0.00616 1.17644 D16 -3.09940 0.00001 0.00405 -0.00012 0.00393 -3.09547 D17 1.02951 0.00001 0.00275 -0.00100 0.00169 1.03120 D18 -0.98401 0.00001 0.00376 0.00025 0.00399 -0.98002 D19 1.17027 0.00000 0.00504 0.00114 0.00619 1.17647 D20 -0.98400 0.00001 0.00373 0.00025 0.00395 -0.98005 D21 -2.99752 0.00000 0.00475 0.00151 0.00625 -2.99128 D22 0.94477 0.00000 -0.00441 -0.00072 -0.00517 0.93960 D23 3.09904 0.00000 -0.00317 0.00020 -0.00296 3.09608 D24 -1.17065 0.00000 -0.00412 -0.00105 -0.00518 -1.17583 D25 3.09903 0.00000 -0.00313 0.00020 -0.00292 3.09611 D26 -1.02989 -0.00001 -0.00188 0.00112 -0.00071 -1.03060 D27 0.98361 0.00000 -0.00284 -0.00012 -0.00293 0.98068 D28 -1.17065 0.00000 -0.00409 -0.00105 -0.00516 -1.17581 D29 0.98362 0.00000 -0.00285 -0.00013 -0.00295 0.98067 D30 2.99712 0.00000 -0.00380 -0.00137 -0.00517 2.99195 D31 1.57914 -0.00004 -0.01233 -0.00178 -0.01411 1.56503 D32 -0.35650 -0.00031 -0.02726 -0.00653 -0.03370 -0.39021 D33 -2.87634 0.00012 -0.00668 0.00421 -0.00252 -2.87886 D34 -1.16531 0.00012 0.01256 0.00339 0.01592 -1.14938 D35 -3.10095 -0.00015 -0.00237 -0.00137 -0.00367 -3.10462 D36 0.66240 0.00028 0.01820 0.00937 0.02751 0.68991 D37 -1.57897 0.00004 0.01199 0.00177 0.01376 -1.56521 D38 0.35665 0.00031 0.02717 0.00654 0.03362 0.39027 D39 2.87643 -0.00012 0.00627 -0.00427 0.00204 2.87848 D40 1.16548 -0.00012 -0.01292 -0.00339 -0.01629 1.14919 D41 3.10110 0.00015 0.00227 0.00138 0.00357 3.10467 D42 -0.66231 -0.00028 -0.01864 -0.00943 -0.02800 -0.69031 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026554 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-1.254503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432354 -0.000445 -0.269443 2 1 0 1.809360 -0.000494 -1.293648 3 6 0 0.967983 -1.219372 0.249713 4 1 0 1.322672 -2.145779 -0.200882 5 1 0 0.825194 -1.300457 1.325808 6 6 0 0.968912 1.218685 0.249932 7 1 0 1.324241 2.145000 -0.200346 8 1 0 0.825878 1.299557 1.326008 9 6 0 -1.432361 0.000611 0.269472 10 1 0 -1.809353 0.000939 1.293685 11 6 0 -0.968072 1.219367 -0.250014 12 1 0 -1.322688 2.145969 0.200232 13 1 0 -0.824964 1.300070 -1.326091 14 6 0 -0.968858 -1.218675 -0.249614 15 1 0 -1.324184 -2.144832 0.200989 16 1 0 -0.826186 -1.299886 -1.325721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 C 1.403904 2.139052 0.000000 4 H 2.149230 2.456267 1.089527 0.000000 5 H 2.145577 3.085456 1.088552 1.814617 0.000000 6 C 1.403854 2.139017 2.438057 3.412916 2.743035 7 H 2.149278 2.456379 3.412986 4.290779 3.801232 8 H 2.145526 3.085445 2.742920 3.801123 2.600014 9 C 2.914965 3.598903 2.692656 3.523979 2.811615 10 H 3.598893 4.448526 3.208213 4.080651 2.938623 11 C 2.692650 3.208016 3.153646 4.071134 3.471100 12 H 3.523910 4.080283 4.071258 5.057462 4.214045 13 H 2.811286 2.938058 3.470648 4.213349 4.064275 14 C 2.692638 3.208188 2.000170 2.472450 2.388989 15 H 3.523947 4.080591 2.472423 2.677190 2.568660 16 H 2.811632 2.938631 2.389040 2.568733 3.123726 6 7 8 9 10 6 C 0.000000 7 H 1.089526 0.000000 8 H 1.088549 1.814634 0.000000 9 C 2.692620 3.523916 2.811258 0.000000 10 H 3.207972 4.080261 2.938008 1.091391 0.000000 11 C 2.000464 2.472642 2.389253 1.403851 2.139001 12 H 2.472602 2.677068 2.569070 2.149275 2.456346 13 H 2.389239 2.569103 3.123925 2.145541 3.085448 14 C 3.153605 4.071245 3.470613 1.403903 2.139080 15 H 4.071109 5.057458 4.213341 2.149260 2.456361 16 H 3.471061 4.214029 4.064245 2.145549 3.085458 11 12 13 14 15 11 C 0.000000 12 H 1.089525 0.000000 13 H 1.088547 1.814644 0.000000 14 C 2.438042 3.412973 2.742915 0.000000 15 H 3.412925 4.290801 3.801124 1.089526 0.000000 16 H 2.742975 3.801179 2.599956 1.088558 1.814602 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 -1.433364 0.000376 0.264060 2 1 0 -1.814220 0.000582 1.286840 3 6 0 -0.967754 -1.218840 -0.253305 4 1 0 -1.324677 -2.145024 0.195982 5 1 0 -0.820966 -1.300046 -1.328853 6 6 0 -0.967260 1.219217 -0.253609 7 1 0 -1.323739 2.145755 0.195299 8 1 0 -0.820132 1.299967 -1.329142 9 6 0 1.433358 -0.000258 -0.264075 10 1 0 1.814200 -0.000186 -1.286863 11 6 0 0.967830 1.218787 0.253620 12 1 0 1.324678 2.145165 -0.195319 13 1 0 0.820722 1.299611 1.329149 14 6 0 0.967195 -1.219255 0.253304 15 1 0 1.323672 -2.145636 -0.195929 16 1 0 0.820428 -1.300345 1.328869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103885 4.0100789 2.4370528 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0191006004 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Chair-631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001379 0.000138 Ang= 0.16 deg. 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 canonical form, NReq=19626819. 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) = -234.556886769 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0102 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 0.000712368 0.000011642 -0.001791211 2 1 0.000339222 0.000000326 0.000553491 3 6 -0.001481501 -0.000685437 0.001038073 4 1 -0.000277187 0.000012700 -0.000052608 5 1 0.000469032 -0.000005581 -0.000169413 6 6 -0.001436329 0.000675678 0.001036675 7 1 -0.000276308 -0.000017448 -0.000058180 8 1 0.000460033 0.000009257 -0.000171266 9 6 -0.000715604 0.000012327 0.001792578 10 1 -0.000337973 -0.000002803 -0.000554515 11 6 0.001446223 0.000677042 -0.001031504 12 1 0.000273604 -0.000016679 0.000055990 13 1 -0.000462404 0.000009267 0.000170011 14 6 0.001477011 -0.000688976 -0.001047259 15 1 0.000274856 0.000014414 0.000056295 16 1 -0.000465043 -0.000005729 0.000172843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792578 RMS 0.000711278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996675 RMS 0.000288975 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.55D-04 DEPred=-1.25D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.3867D-01 3.9853D-01 Trust test= 1.24D+00 RLast= 1.33D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00955 0.01621 0.02319 0.02957 Eigenvalues --- 0.03471 0.04327 0.05820 0.05834 0.05839 Eigenvalues --- 0.06267 0.06700 0.06956 0.07070 0.07368 Eigenvalues --- 0.08028 0.08046 0.08066 0.08245 0.09425 Eigenvalues --- 0.10278 0.10520 0.11711 0.14405 0.14741 Eigenvalues --- 0.14961 0.17124 0.22098 0.36482 0.36483 Eigenvalues --- 0.36484 0.36500 0.36537 0.36614 0.36698 Eigenvalues --- 0.36700 0.36700 0.37857 0.43310 0.44798 Eigenvalues --- 0.47450 0.58530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70886764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65759 -1.57623 0.91864 Iteration 1 RMS(Cart)= 0.00409485 RMS(Int)= 0.00003388 Iteration 2 RMS(Cart)= 0.00002729 RMS(Int)= 0.00002153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 -0.00040 0.00004 -0.00042 -0.00038 2.06205 R2 2.65299 0.00100 0.00224 0.00093 0.00317 2.65617 R3 2.65290 0.00098 0.00222 0.00088 0.00310 2.65600 R4 2.05891 -0.00008 0.00017 0.00018 0.00035 2.05926 R5 2.05706 -0.00023 0.00013 0.00017 0.00030 2.05736 R6 3.77977 -0.00069 -0.02287 -0.01070 -0.03357 3.74620 R7 2.05891 -0.00008 0.00017 0.00018 0.00034 2.05925 R8 2.05706 -0.00023 0.00013 0.00017 0.00029 2.05735 R9 3.78033 -0.00066 -0.02269 -0.01033 -0.03302 3.74731 R10 2.06243 -0.00040 0.00003 -0.00042 -0.00038 2.06205 R11 2.65289 0.00098 0.00222 0.00088 0.00310 2.65600 R12 2.65299 0.00100 0.00223 0.00093 0.00317 2.65616 R13 2.05890 -0.00008 0.00017 0.00018 0.00034 2.05925 R14 2.05706 -0.00023 0.00012 0.00017 0.00029 2.05735 R15 2.05891 -0.00008 0.00017 0.00018 0.00035 2.05925 R16 2.05708 -0.00023 0.00013 0.00017 0.00029 2.05737 A1 2.05020 0.00012 -0.00108 0.00171 0.00068 2.05088 A2 2.05022 0.00012 -0.00107 0.00172 0.00070 2.05092 A3 2.10365 -0.00022 -0.00077 -0.00458 -0.00536 2.09829 A4 2.06876 -0.00003 -0.00165 -0.00186 -0.00350 2.06526 A5 2.06420 0.00001 -0.00152 -0.00153 -0.00312 2.06108 A6 1.80049 -0.00001 0.00232 0.00282 0.00517 1.80566 A7 1.96948 -0.00003 -0.00275 -0.00108 -0.00387 1.96561 A8 1.78471 -0.00021 0.00383 -0.00014 0.00367 1.78838 A9 1.69088 0.00032 0.00332 0.00457 0.00789 1.69877 A10 2.06891 -0.00003 -0.00160 -0.00187 -0.00345 2.06545 A11 2.06419 0.00001 -0.00154 -0.00147 -0.00307 2.06112 A12 1.80029 -0.00001 0.00225 0.00280 0.00508 1.80537 A13 1.96951 -0.00003 -0.00274 -0.00104 -0.00382 1.96569 A14 1.78463 -0.00021 0.00381 -0.00013 0.00367 1.78830 A15 1.69088 0.00031 0.00333 0.00444 0.00777 1.69865 A16 2.05019 0.00012 -0.00107 0.00173 0.00070 2.05090 A17 2.05024 0.00011 -0.00107 0.00170 0.00068 2.05092 A18 2.10363 -0.00022 -0.00077 -0.00458 -0.00536 2.09827 A19 1.80026 -0.00001 0.00225 0.00281 0.00509 1.80535 A20 1.78458 -0.00020 0.00379 -0.00011 0.00367 1.78825 A21 1.69087 0.00031 0.00334 0.00445 0.00779 1.69866 A22 2.06891 -0.00003 -0.00159 -0.00187 -0.00345 2.06546 A23 2.06422 0.00001 -0.00154 -0.00149 -0.00309 2.06114 A24 1.96953 -0.00003 -0.00274 -0.00105 -0.00382 1.96571 A25 1.80051 -0.00001 0.00232 0.00281 0.00516 1.80567 A26 1.78468 -0.00021 0.00381 -0.00014 0.00366 1.78834 A27 1.69093 0.00031 0.00334 0.00455 0.00788 1.69881 A28 2.06881 -0.00003 -0.00164 -0.00187 -0.00351 2.06530 A29 2.06415 0.00001 -0.00153 -0.00151 -0.00310 2.06104 A30 1.96944 -0.00003 -0.00276 -0.00107 -0.00386 1.96559 D1 0.39024 -0.00021 0.00855 0.00012 0.00867 0.39890 D2 2.87850 -0.00031 -0.00179 -0.00740 -0.00918 2.86932 D3 -1.56525 0.00007 0.00305 -0.00075 0.00229 -1.56296 D4 3.10463 -0.00014 0.00122 -0.00236 -0.00114 3.10349 D5 -0.69030 -0.00024 -0.00913 -0.00987 -0.01898 -0.70928 D6 1.14914 0.00014 -0.00429 -0.00323 -0.00752 1.14163 D7 -0.39029 0.00021 -0.00858 0.00003 -0.00855 -0.39884 D8 -2.87884 0.00031 0.00169 0.00741 0.00908 -2.86976 D9 1.56503 -0.00006 -0.00311 0.00091 -0.00220 1.56282 D10 -3.10467 0.00014 -0.00124 0.00251 0.00126 -3.10341 D11 0.68996 0.00024 0.00903 0.00988 0.01889 0.70885 D12 -1.14936 -0.00013 0.00423 0.00338 0.00760 -1.14176 D13 -0.93901 -0.00026 0.00138 -0.00269 -0.00131 -0.94032 D14 -3.09552 -0.00013 0.00056 -0.00172 -0.00116 -3.09668 D15 1.17644 -0.00014 0.00156 -0.00192 -0.00036 1.17608 D16 -3.09547 -0.00014 0.00056 -0.00174 -0.00117 -3.09664 D17 1.03120 -0.00001 -0.00026 -0.00078 -0.00102 1.03018 D18 -0.98002 -0.00002 0.00074 -0.00098 -0.00022 -0.98024 D19 1.17647 -0.00014 0.00156 -0.00193 -0.00037 1.17610 D20 -0.98005 -0.00002 0.00074 -0.00097 -0.00021 -0.98026 D21 -2.99128 -0.00003 0.00174 -0.00117 0.00059 -2.99069 D22 0.93960 0.00026 -0.00120 0.00244 0.00124 0.94084 D23 3.09608 0.00013 -0.00037 0.00149 0.00112 3.09719 D24 -1.17583 0.00014 -0.00135 0.00168 0.00032 -1.17551 D25 3.09611 0.00013 -0.00036 0.00148 0.00111 3.09722 D26 -1.03060 0.00000 0.00047 0.00053 0.00099 -1.02961 D27 0.98068 0.00001 -0.00051 0.00072 0.00019 0.98087 D28 -1.17581 0.00014 -0.00135 0.00167 0.00031 -1.17550 D29 0.98067 0.00001 -0.00052 0.00073 0.00019 0.98086 D30 2.99195 0.00002 -0.00150 0.00092 -0.00060 2.99134 D31 1.56503 -0.00006 -0.00313 0.00090 -0.00223 1.56280 D32 -0.39021 0.00021 -0.00858 0.00000 -0.00858 -0.39879 D33 -2.87886 0.00031 0.00167 0.00741 0.00908 -2.86978 D34 -1.14938 -0.00013 0.00421 0.00339 0.00759 -1.14179 D35 -3.10462 0.00014 -0.00123 0.00248 0.00124 -3.10338 D36 0.68991 0.00024 0.00902 0.00990 0.01890 0.70882 D37 -1.56521 0.00007 0.00307 -0.00076 0.00231 -1.56290 D38 0.39027 -0.00021 0.00856 0.00010 0.00867 0.39894 D39 2.87848 -0.00031 -0.00178 -0.00738 -0.00915 2.86932 D40 1.14919 0.00014 -0.00427 -0.00324 -0.00751 1.14168 D41 3.10467 -0.00014 0.00122 -0.00238 -0.00115 3.10352 D42 -0.69031 -0.00024 -0.00912 -0.00987 -0.01897 -0.70928 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.016503 0.001800 NO RMS Displacement 0.004096 0.001200 NO Predicted change in Energy=-3.160538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431302 -0.000446 -0.269824 2 1 0 1.809272 -0.000522 -1.293460 3 6 0 0.959250 -1.218931 0.247982 4 1 0 1.317786 -2.145021 -0.200660 5 1 0 0.824414 -1.300266 1.325243 6 6 0 0.960338 1.218263 0.248206 7 1 0 1.319502 2.144244 -0.200150 8 1 0 0.825167 1.299394 1.325435 9 6 0 -1.431309 0.000607 0.269855 10 1 0 -1.809244 0.000902 1.293506 11 6 0 -0.959492 1.218938 -0.248285 12 1 0 -1.317944 2.145211 0.200034 13 1 0 -0.824268 1.299897 -1.325519 14 6 0 -0.960136 -1.218238 -0.247892 15 1 0 -1.319299 -2.144074 0.200772 16 1 0 -0.825409 -1.299699 -1.325161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091188 0.000000 3 C 1.405582 2.140818 0.000000 4 H 2.148690 2.456551 1.089711 0.000000 5 H 2.145246 3.084945 1.088709 1.812570 0.000000 6 C 1.405494 2.140761 2.437194 3.411880 2.742530 7 H 2.148732 2.456669 3.411971 4.289265 3.799550 8 H 2.145189 3.084940 2.742416 3.799426 2.599660 9 C 2.913039 3.597961 2.683752 3.518896 2.809698 10 H 3.597935 4.448151 3.200885 4.076252 2.937720 11 C 2.683888 3.200863 3.141824 4.062571 3.464780 12 H 3.518944 4.076049 4.062679 5.051110 4.210357 13 H 2.809444 2.937286 3.464294 4.209651 4.062701 14 C 2.683742 3.200885 1.982405 2.459692 2.380357 15 H 3.518864 4.076212 2.459655 2.667464 2.563583 16 H 2.809721 2.937755 2.380401 2.563660 3.121948 6 7 8 9 10 6 C 0.000000 7 H 1.089708 0.000000 8 H 1.088704 1.812608 0.000000 9 C 2.683865 3.518955 2.809410 0.000000 10 H 3.200813 4.076024 2.937214 1.091190 0.000000 11 C 1.982991 2.460147 2.380773 1.405493 2.140750 12 H 2.460107 2.667634 2.564150 2.148732 2.456647 13 H 2.380776 2.564201 3.122210 2.145197 3.084940 14 C 3.141794 4.062673 3.464266 1.405578 2.140839 15 H 4.062549 5.051107 4.209641 2.148715 2.456631 16 H 3.464752 4.210348 4.062677 2.145225 3.084949 11 12 13 14 15 11 C 0.000000 12 H 1.089706 0.000000 13 H 1.088702 1.812618 0.000000 14 C 2.437177 3.411957 2.742398 0.000000 15 H 3.411886 4.289285 3.799415 1.089711 0.000000 16 H 2.742476 3.799502 2.599596 1.088713 1.812558 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 -1.432820 0.000333 0.261682 2 1 0 -1.816609 0.000502 1.283150 3 6 0 -0.958508 -1.218432 -0.253393 4 1 0 -1.320107 -2.144307 0.193231 5 1 0 -0.817590 -1.299878 -1.329866 6 6 0 -0.958239 1.218762 -0.253698 7 1 0 -1.319432 2.144958 0.192579 8 1 0 -0.816896 1.299782 -1.330143 9 6 0 1.432815 -0.000225 -0.261700 10 1 0 1.816568 -0.000175 -1.283183 11 6 0 0.958735 1.218386 0.253710 12 1 0 1.320248 2.144444 -0.192591 13 1 0 0.817429 1.299456 1.330154 14 6 0 0.958025 -1.218791 0.253395 15 1 0 1.319220 -2.144841 -0.193189 16 1 0 0.817125 -1.300140 1.329882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146512 4.0413035 2.4488504 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3524798873 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Chair-631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000974 -0.000014 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556951431 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0102 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 0.000101478 0.000025501 -0.001356985 2 1 0.000294873 0.000001016 0.000449521 3 6 -0.000688257 -0.000596591 0.000866354 4 1 -0.000308128 -0.000056235 -0.000092438 5 1 0.000253786 0.000016957 -0.000142465 6 6 -0.000608563 0.000571297 0.000866128 7 1 -0.000310284 0.000052064 -0.000099720 8 1 0.000240041 -0.000013045 -0.000146444 9 6 -0.000103503 0.000028196 0.001357563 10 1 -0.000294451 -0.000001678 -0.000450155 11 6 0.000615598 0.000571834 -0.000861866 12 1 0.000307888 0.000052757 0.000097972 13 1 -0.000241235 -0.000012667 0.000145543 14 6 0.000686041 -0.000601739 -0.000872956 15 1 0.000305498 -0.000054602 0.000094976 16 1 -0.000250783 0.000016936 0.000144971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357563 RMS 0.000481143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791421 RMS 0.000219250 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.47D-05 DEPred=-3.16D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 7.3867D-01 2.1629D-01 Trust test= 2.05D+00 RLast= 7.21D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00789 0.00828 0.01623 0.02323 0.02519 Eigenvalues --- 0.03476 0.04303 0.05784 0.05818 0.05824 Eigenvalues --- 0.06281 0.06694 0.06933 0.07117 0.07149 Eigenvalues --- 0.08042 0.08063 0.08075 0.08247 0.08731 Eigenvalues --- 0.09458 0.10531 0.11762 0.14342 0.14680 Eigenvalues --- 0.15239 0.17118 0.22099 0.36482 0.36483 Eigenvalues --- 0.36484 0.36500 0.36527 0.36591 0.36698 Eigenvalues --- 0.36700 0.36700 0.36953 0.43309 0.44775 Eigenvalues --- 0.47450 0.53794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.09851579D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00693 -0.90459 -1.05944 0.95710 Iteration 1 RMS(Cart)= 0.00465402 RMS(Int)= 0.00006259 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R2 2.65617 0.00079 0.00427 -0.00053 0.00374 2.65990 R3 2.65600 0.00076 0.00422 -0.00064 0.00358 2.65957 R4 2.05926 -0.00002 0.00019 0.00014 0.00033 2.05959 R5 2.05736 -0.00017 -0.00031 0.00009 -0.00021 2.05715 R6 3.74620 -0.00047 -0.02557 -0.00268 -0.02826 3.71794 R7 2.05925 -0.00002 0.00018 0.00014 0.00032 2.05957 R8 2.05735 -0.00018 -0.00031 0.00008 -0.00023 2.05713 R9 3.74731 -0.00043 -0.02501 -0.00204 -0.02705 3.72026 R10 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R11 2.65600 0.00076 0.00423 -0.00065 0.00358 2.65958 R12 2.65616 0.00079 0.00427 -0.00053 0.00374 2.65990 R13 2.05925 -0.00002 0.00018 0.00014 0.00033 2.05957 R14 2.05735 -0.00017 -0.00031 0.00008 -0.00022 2.05713 R15 2.05925 -0.00002 0.00019 0.00014 0.00033 2.05959 R16 2.05737 -0.00018 -0.00032 0.00010 -0.00022 2.05715 A1 2.05088 0.00005 0.00222 -0.00012 0.00228 2.05317 A2 2.05092 0.00005 0.00224 -0.00013 0.00229 2.05321 A3 2.09829 -0.00005 -0.00517 0.00029 -0.00480 2.09348 A4 2.06526 0.00008 -0.00154 0.00024 -0.00116 2.06410 A5 2.06108 -0.00001 -0.00225 -0.00020 -0.00245 2.05863 A6 1.80566 -0.00006 0.00263 0.00021 0.00287 1.80853 A7 1.96561 -0.00001 -0.00268 0.00041 -0.00218 1.96343 A8 1.78838 -0.00024 -0.00037 -0.00086 -0.00127 1.78711 A9 1.69877 0.00022 0.00755 -0.00006 0.00748 1.70625 A10 2.06545 0.00007 -0.00155 0.00026 -0.00114 2.06432 A11 2.06112 0.00000 -0.00218 -0.00012 -0.00229 2.05883 A12 1.80537 -0.00006 0.00260 0.00014 0.00277 1.80814 A13 1.96569 -0.00001 -0.00264 0.00046 -0.00208 1.96361 A14 1.78830 -0.00023 -0.00034 -0.00088 -0.00126 1.78704 A15 1.69865 0.00020 0.00738 -0.00023 0.00713 1.70578 A16 2.05090 0.00005 0.00226 -0.00013 0.00231 2.05321 A17 2.05092 0.00004 0.00219 -0.00012 0.00225 2.05317 A18 2.09827 -0.00005 -0.00517 0.00030 -0.00479 2.09347 A19 1.80535 -0.00006 0.00262 0.00014 0.00280 1.80814 A20 1.78825 -0.00023 -0.00031 -0.00087 -0.00122 1.78704 A21 1.69866 0.00020 0.00740 -0.00024 0.00715 1.70580 A22 2.06546 0.00007 -0.00154 0.00026 -0.00114 2.06432 A23 2.06114 0.00000 -0.00221 -0.00011 -0.00232 2.05882 A24 1.96571 -0.00001 -0.00265 0.00046 -0.00210 1.96361 A25 1.80567 -0.00006 0.00261 0.00021 0.00285 1.80853 A26 1.78834 -0.00023 -0.00037 -0.00084 -0.00125 1.78709 A27 1.69881 0.00021 0.00752 -0.00006 0.00744 1.70625 A28 2.06530 0.00007 -0.00158 0.00023 -0.00120 2.06411 A29 2.06104 -0.00001 -0.00220 -0.00021 -0.00241 2.05863 A30 1.96559 -0.00001 -0.00265 0.00041 -0.00215 1.96343 D1 0.39890 -0.00025 -0.00192 -0.00129 -0.00315 0.39575 D2 2.86932 -0.00018 -0.01230 -0.00047 -0.01279 2.85653 D3 -1.56296 0.00004 -0.00249 -0.00049 -0.00298 -1.56594 D4 3.10349 -0.00014 -0.00193 -0.00124 -0.00311 3.10038 D5 -0.70928 -0.00006 -0.01231 -0.00041 -0.01274 -0.72202 D6 1.14163 0.00016 -0.00250 -0.00043 -0.00294 1.13869 D7 -0.39884 0.00026 0.00214 0.00151 0.00360 -0.39524 D8 -2.86976 0.00017 0.01235 0.00041 0.01277 -2.85698 D9 1.56282 -0.00003 0.00274 0.00064 0.00339 1.56621 D10 -3.10341 0.00014 0.00216 0.00145 0.00355 -3.09986 D11 0.70885 0.00006 0.01236 0.00035 0.01273 0.72158 D12 -1.14176 -0.00015 0.00275 0.00058 0.00335 -1.13841 D13 -0.94032 -0.00012 -0.00344 0.00040 -0.00308 -0.94340 D14 -3.09668 -0.00007 -0.00284 0.00042 -0.00241 -3.09909 D15 1.17608 -0.00006 -0.00232 0.00022 -0.00211 1.17397 D16 -3.09664 -0.00007 -0.00289 0.00042 -0.00245 -3.09910 D17 1.03018 -0.00003 -0.00228 0.00044 -0.00179 1.02839 D18 -0.98024 -0.00002 -0.00177 0.00024 -0.00148 -0.98172 D19 1.17610 -0.00007 -0.00235 0.00022 -0.00213 1.17397 D20 -0.98026 -0.00002 -0.00175 0.00024 -0.00146 -0.98173 D21 -2.99069 -0.00001 -0.00123 0.00004 -0.00116 -2.99184 D22 0.94084 0.00012 0.00301 -0.00059 0.00245 0.94329 D23 3.09719 0.00007 0.00247 -0.00062 0.00184 3.09903 D24 -1.17551 0.00006 0.00193 -0.00043 0.00151 -1.17400 D25 3.09722 0.00007 0.00244 -0.00063 0.00181 3.09903 D26 -1.02961 0.00003 0.00190 -0.00066 0.00120 -1.02841 D27 0.98087 0.00002 0.00137 -0.00046 0.00087 0.98174 D28 -1.17550 0.00006 0.00191 -0.00042 0.00149 -1.17401 D29 0.98086 0.00002 0.00137 -0.00046 0.00088 0.98174 D30 2.99134 0.00001 0.00084 -0.00026 0.00055 2.99189 D31 1.56280 -0.00003 0.00271 0.00066 0.00338 1.56618 D32 -0.39879 0.00026 0.00207 0.00152 0.00353 -0.39526 D33 -2.86978 0.00017 0.01235 0.00042 0.01279 -2.85700 D34 -1.14179 -0.00015 0.00276 0.00060 0.00336 -1.13843 D35 -3.10338 0.00014 0.00211 0.00145 0.00351 -3.09987 D36 0.70882 0.00006 0.01239 0.00035 0.01277 0.72158 D37 -1.56290 0.00004 -0.00249 -0.00051 -0.00301 -1.56591 D38 0.39894 -0.00025 -0.00195 -0.00129 -0.00318 0.39576 D39 2.86932 -0.00018 -0.01226 -0.00048 -0.01277 2.85656 D40 1.14168 0.00016 -0.00252 -0.00044 -0.00297 1.13870 D41 3.10352 -0.00014 -0.00197 -0.00123 -0.00315 3.10037 D42 -0.70928 -0.00006 -0.01229 -0.00042 -0.01273 -0.72201 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.016013 0.001800 NO RMS Displacement 0.004655 0.001200 NO Predicted change in Energy=-2.174168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429148 -0.000500 -0.271447 2 1 0 1.812358 -0.000714 -1.292421 3 6 0 0.951761 -1.218900 0.247043 4 1 0 1.309312 -2.145878 -0.200976 5 1 0 0.823953 -1.299511 1.325101 6 6 0 0.953256 1.218273 0.247065 7 1 0 1.311384 2.144968 -0.201060 8 1 0 0.825073 1.299022 1.325056 9 6 0 -1.429158 0.000549 0.271464 10 1 0 -1.812339 0.000674 1.292449 11 6 0 -0.952384 1.218945 -0.247128 12 1 0 -1.309834 2.145929 0.200941 13 1 0 -0.824162 1.299528 -1.325127 14 6 0 -0.952660 -1.218222 -0.246966 15 1 0 -1.310865 -2.144921 0.201108 16 1 0 -0.824914 -1.298984 -1.325020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407561 2.143491 0.000000 4 H 2.149877 2.458868 1.089886 0.000000 5 H 2.145380 3.084678 1.088597 1.811304 0.000000 6 C 1.407386 2.143362 2.437173 3.412481 2.741918 7 H 2.149850 2.458860 3.412584 4.290846 3.798840 8 H 2.145341 3.084677 2.741914 3.798762 2.598533 9 C 2.909410 3.599050 2.675150 3.511348 2.806566 10 H 3.599029 4.451964 3.196949 4.072187 2.939657 11 C 2.675693 3.197499 3.132581 4.054557 3.459754 12 H 3.511742 4.072626 4.054505 5.043914 4.205691 13 H 2.806728 2.939887 3.459494 4.205502 4.061403 14 C 2.675155 3.196972 1.967452 2.445236 2.373680 15 H 3.511342 4.072195 2.445220 2.650849 2.556467 16 H 2.806576 2.939688 2.373682 2.556486 3.121202 6 7 8 9 10 6 C 0.000000 7 H 1.089878 0.000000 8 H 1.088584 1.811395 0.000000 9 C 2.675694 3.511748 2.806714 0.000000 10 H 3.197482 4.072617 2.939849 1.090522 0.000000 11 C 1.968678 2.446280 2.374348 1.407387 2.143363 12 H 2.446272 2.651865 2.557091 2.149852 2.458866 13 H 2.374364 2.557118 3.121449 2.145336 3.084674 14 C 3.132585 4.054510 3.459495 1.407559 2.143490 15 H 4.054556 5.043914 4.205500 2.149880 2.458877 16 H 3.459757 4.205693 4.061402 2.145380 3.084681 11 12 13 14 15 11 C 0.000000 12 H 1.089878 0.000000 13 H 1.088584 1.811396 0.000000 14 C 2.437167 3.412580 2.741898 0.000000 15 H 3.412480 4.290850 3.798750 1.089886 0.000000 16 H 2.741909 3.798832 2.598511 1.088596 1.811305 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 -1.431171 -0.000036 0.260609 2 1 0 -1.822110 -0.000092 1.278648 3 6 0 -0.950274 -1.218610 -0.254215 4 1 0 -1.311522 -2.145455 0.191105 5 1 0 -0.814323 -1.299294 -1.331271 6 6 0 -0.950953 1.218563 -0.254312 7 1 0 -1.312158 2.145391 0.191061 8 1 0 -0.814574 1.299239 -1.331302 9 6 0 1.431169 0.000042 -0.260616 10 1 0 1.822080 0.000009 -1.278666 11 6 0 0.950885 1.218612 0.254315 12 1 0 1.312032 2.145463 -0.191055 13 1 0 0.814521 1.299268 1.331309 14 6 0 0.950347 -1.218555 0.254218 15 1 0 1.311629 -2.145386 -0.191103 16 1 0 0.814404 -1.299243 1.331275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147118 4.0704348 2.4593328 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6242017497 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Chair-631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000861 -0.000112 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556982955 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0102 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 0.000045923 0.000054477 0.000003742 2 1 0.000023678 0.000000241 0.000006682 3 6 -0.000092740 -0.000024895 -0.000010413 4 1 -0.000008663 0.000016133 -0.000011367 5 1 0.000021659 -0.000012767 -0.000007171 6 6 0.000063778 -0.000029723 -0.000004185 7 1 -0.000020549 -0.000016772 -0.000017722 8 1 0.000000016 0.000013378 -0.000013515 9 6 -0.000045183 0.000056277 -0.000003860 10 1 -0.000024264 0.000000074 -0.000006866 11 6 -0.000065355 -0.000030408 0.000003982 12 1 0.000020389 -0.000016690 0.000017743 13 1 0.000000879 0.000013869 0.000013753 14 6 0.000094639 -0.000027007 0.000011080 15 1 0.000007818 0.000016436 0.000011162 16 1 -0.000022024 -0.000012622 0.000006955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094639 RMS 0.000030937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052667 RMS 0.000014623 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.15D-05 DEPred=-2.17D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 7.3867D-01 1.7710D-01 Trust test= 1.45D+00 RLast= 5.90D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00898 0.01656 0.02041 0.02323 Eigenvalues --- 0.03475 0.04293 0.05819 0.05828 0.05866 Eigenvalues --- 0.06280 0.06486 0.06693 0.06911 0.07147 Eigenvalues --- 0.07826 0.08054 0.08075 0.08083 0.08373 Eigenvalues --- 0.09471 0.10545 0.11787 0.14329 0.14668 Eigenvalues --- 0.15010 0.17096 0.22097 0.36289 0.36482 Eigenvalues --- 0.36483 0.36484 0.36500 0.36627 0.36698 Eigenvalues --- 0.36700 0.36700 0.37217 0.43298 0.44750 Eigenvalues --- 0.47450 0.51586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.58494439D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01103 0.04195 -0.08859 0.09357 -0.05795 Iteration 1 RMS(Cart)= 0.00032303 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R2 2.65990 0.00004 0.00008 0.00011 0.00019 2.66010 R3 2.65957 -0.00003 0.00008 -0.00003 0.00004 2.65962 R4 2.05959 -0.00001 0.00001 -0.00003 -0.00002 2.05957 R5 2.05715 -0.00001 0.00001 -0.00002 -0.00001 2.05714 R6 3.71794 -0.00003 -0.00097 -0.00053 -0.00150 3.71645 R7 2.05957 -0.00001 0.00001 -0.00004 -0.00002 2.05955 R8 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05710 R9 3.72026 0.00005 -0.00094 0.00044 -0.00050 3.71976 R10 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R11 2.65958 -0.00003 0.00008 -0.00003 0.00004 2.65962 R12 2.65990 0.00004 0.00008 0.00011 0.00020 2.66010 R13 2.05957 -0.00001 0.00001 -0.00004 -0.00002 2.05955 R14 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05711 R15 2.05959 -0.00001 0.00001 -0.00003 -0.00002 2.05957 R16 2.05715 -0.00001 0.00001 -0.00002 -0.00001 2.05714 A1 2.05317 0.00001 0.00010 -0.00011 -0.00001 2.05316 A2 2.05321 0.00001 0.00010 -0.00010 0.00000 2.05321 A3 2.09348 -0.00002 -0.00030 0.00018 -0.00013 2.09335 A4 2.06410 -0.00001 -0.00013 -0.00012 -0.00025 2.06385 A5 2.05863 0.00000 -0.00012 0.00008 -0.00005 2.05858 A6 1.80853 0.00002 0.00021 0.00022 0.00043 1.80896 A7 1.96343 0.00000 -0.00010 -0.00006 -0.00015 1.96328 A8 1.78711 -0.00001 0.00002 -0.00004 -0.00002 1.78709 A9 1.70625 0.00000 0.00033 -0.00003 0.00030 1.70655 A10 2.06432 -0.00001 -0.00013 -0.00004 -0.00018 2.06414 A11 2.05883 0.00001 -0.00012 0.00017 0.00005 2.05888 A12 1.80814 0.00001 0.00021 0.00008 0.00029 1.80843 A13 1.96361 0.00000 -0.00009 0.00002 -0.00008 1.96353 A14 1.78704 0.00000 0.00002 -0.00009 -0.00006 1.78698 A15 1.70578 -0.00002 0.00032 -0.00023 0.00009 1.70587 A16 2.05321 0.00001 0.00010 -0.00010 0.00000 2.05321 A17 2.05317 0.00001 0.00010 -0.00011 -0.00001 2.05316 A18 2.09347 -0.00002 -0.00030 0.00018 -0.00013 2.09335 A19 1.80814 0.00001 0.00021 0.00008 0.00029 1.80843 A20 1.78704 0.00000 0.00002 -0.00008 -0.00006 1.78698 A21 1.70580 -0.00002 0.00032 -0.00024 0.00008 1.70588 A22 2.06432 -0.00001 -0.00013 -0.00004 -0.00018 2.06414 A23 2.05882 0.00001 -0.00012 0.00018 0.00005 2.05887 A24 1.96361 0.00000 -0.00009 0.00002 -0.00008 1.96353 A25 1.80853 0.00002 0.00021 0.00022 0.00043 1.80896 A26 1.78709 0.00000 0.00002 -0.00003 -0.00001 1.78708 A27 1.70625 0.00000 0.00033 -0.00003 0.00030 1.70655 A28 2.06411 -0.00001 -0.00013 -0.00012 -0.00026 2.06385 A29 2.05863 0.00000 -0.00012 0.00007 -0.00005 2.05858 A30 1.96343 0.00000 -0.00010 -0.00006 -0.00015 1.96328 D1 0.39575 0.00000 0.00008 -0.00018 -0.00010 0.39565 D2 2.85653 -0.00001 -0.00050 -0.00034 -0.00084 2.85569 D3 -1.56594 0.00000 -0.00002 -0.00021 -0.00024 -1.56618 D4 3.10038 -0.00001 -0.00015 -0.00027 -0.00042 3.09996 D5 -0.72202 -0.00002 -0.00073 -0.00044 -0.00117 -0.72319 D6 1.13869 -0.00001 -0.00026 -0.00031 -0.00056 1.13813 D7 -0.39524 0.00001 -0.00007 0.00044 0.00038 -0.39486 D8 -2.85698 0.00000 0.00050 0.00022 0.00072 -2.85627 D9 1.56621 0.00001 0.00003 0.00037 0.00041 1.56662 D10 -3.09986 0.00003 0.00016 0.00054 0.00070 -3.09915 D11 0.72158 0.00001 0.00073 0.00031 0.00105 0.72263 D12 -1.13841 0.00003 0.00027 0.00047 0.00074 -1.13767 D13 -0.94340 0.00000 -0.00015 0.00027 0.00011 -0.94328 D14 -3.09909 0.00000 -0.00010 0.00032 0.00022 -3.09887 D15 1.17397 0.00000 -0.00010 0.00040 0.00030 1.17427 D16 -3.09910 0.00000 -0.00010 0.00033 0.00022 -3.09887 D17 1.02839 0.00001 -0.00005 0.00038 0.00033 1.02873 D18 -0.98172 0.00001 -0.00005 0.00046 0.00041 -0.98132 D19 1.17397 0.00000 -0.00011 0.00040 0.00030 1.17427 D20 -0.98173 0.00001 -0.00005 0.00046 0.00041 -0.98132 D21 -2.99184 0.00001 -0.00005 0.00054 0.00049 -2.99136 D22 0.94329 0.00001 0.00014 -0.00042 -0.00028 0.94301 D23 3.09903 0.00000 0.00009 -0.00046 -0.00038 3.09865 D24 -1.17400 0.00000 0.00009 -0.00054 -0.00045 -1.17446 D25 3.09903 0.00000 0.00008 -0.00046 -0.00038 3.09865 D26 -1.02841 0.00000 0.00003 -0.00051 -0.00048 -1.02889 D27 0.98174 -0.00001 0.00004 -0.00059 -0.00055 0.98119 D28 -1.17401 0.00000 0.00009 -0.00054 -0.00045 -1.17446 D29 0.98174 -0.00001 0.00004 -0.00059 -0.00055 0.98119 D30 2.99189 -0.00001 0.00004 -0.00066 -0.00062 2.99126 D31 1.56618 0.00002 0.00003 0.00039 0.00042 1.56660 D32 -0.39526 0.00002 -0.00007 0.00046 0.00039 -0.39488 D33 -2.85700 0.00000 0.00050 0.00022 0.00072 -2.85628 D34 -1.13843 0.00003 0.00027 0.00048 0.00075 -1.13768 D35 -3.09987 0.00003 0.00016 0.00055 0.00071 -3.09916 D36 0.72158 0.00001 0.00073 0.00031 0.00104 0.72263 D37 -1.56591 0.00000 -0.00002 -0.00023 -0.00025 -1.56616 D38 0.39576 0.00000 0.00008 -0.00018 -0.00010 0.39566 D39 2.85656 -0.00001 -0.00050 -0.00036 -0.00086 2.85570 D40 1.13870 -0.00001 -0.00026 -0.00031 -0.00057 1.13813 D41 3.10037 -0.00001 -0.00015 -0.00026 -0.00042 3.09996 D42 -0.72201 -0.00002 -0.00073 -0.00044 -0.00118 -0.72319 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.618474D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9687 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6377 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6402 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9477 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2642 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9508 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6213 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4964 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3938 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7609 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2766 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9623 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.5989 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5066 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3901 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7342 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6402 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6378 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9473 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.5989 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3896 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7353 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2767 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9618 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.5066 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6211 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3928 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7611 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2647 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.951 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4965 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6748 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6671 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7218 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6388 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.3689 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.2421 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6455 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6931 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7373 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.6089 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.3435 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.2261 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0527 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5651 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.2638 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5651 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9225 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.2487 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.2636 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.2488 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.42 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0464 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5614 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.2654 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5615 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9235 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.2497 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.2656 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.2494 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.4226 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7354 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6468 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6939 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.227 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.6093 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.3436 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7201 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6753 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6687 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.2429 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.6383 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.3683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429148 -0.000500 -0.271447 2 1 0 1.812358 -0.000714 -1.292421 3 6 0 0.951761 -1.218900 0.247043 4 1 0 1.309312 -2.145878 -0.200976 5 1 0 0.823953 -1.299511 1.325101 6 6 0 0.953256 1.218273 0.247065 7 1 0 1.311384 2.144968 -0.201060 8 1 0 0.825073 1.299022 1.325056 9 6 0 -1.429158 0.000549 0.271464 10 1 0 -1.812339 0.000674 1.292449 11 6 0 -0.952384 1.218945 -0.247128 12 1 0 -1.309834 2.145929 0.200941 13 1 0 -0.824162 1.299528 -1.325127 14 6 0 -0.952660 -1.218222 -0.246966 15 1 0 -1.310865 -2.144921 0.201108 16 1 0 -0.824914 -1.298984 -1.325020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407561 2.143491 0.000000 4 H 2.149877 2.458868 1.089886 0.000000 5 H 2.145380 3.084678 1.088597 1.811304 0.000000 6 C 1.407386 2.143362 2.437173 3.412481 2.741918 7 H 2.149850 2.458860 3.412584 4.290846 3.798840 8 H 2.145341 3.084677 2.741914 3.798762 2.598533 9 C 2.909410 3.599050 2.675150 3.511348 2.806566 10 H 3.599029 4.451964 3.196949 4.072187 2.939657 11 C 2.675693 3.197499 3.132581 4.054557 3.459754 12 H 3.511742 4.072626 4.054505 5.043914 4.205691 13 H 2.806728 2.939887 3.459494 4.205502 4.061403 14 C 2.675155 3.196972 1.967452 2.445236 2.373680 15 H 3.511342 4.072195 2.445220 2.650849 2.556467 16 H 2.806576 2.939688 2.373682 2.556486 3.121202 6 7 8 9 10 6 C 0.000000 7 H 1.089878 0.000000 8 H 1.088584 1.811395 0.000000 9 C 2.675694 3.511748 2.806714 0.000000 10 H 3.197482 4.072617 2.939849 1.090522 0.000000 11 C 1.968678 2.446280 2.374348 1.407387 2.143363 12 H 2.446272 2.651865 2.557091 2.149852 2.458866 13 H 2.374364 2.557118 3.121449 2.145336 3.084674 14 C 3.132585 4.054510 3.459495 1.407559 2.143490 15 H 4.054556 5.043914 4.205500 2.149880 2.458877 16 H 3.459757 4.205693 4.061402 2.145380 3.084681 11 12 13 14 15 11 C 0.000000 12 H 1.089878 0.000000 13 H 1.088584 1.811396 0.000000 14 C 2.437167 3.412580 2.741898 0.000000 15 H 3.412480 4.290850 3.798750 1.089886 0.000000 16 H 2.741909 3.798832 2.598511 1.088596 1.811305 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 -1.431171 -0.000036 0.260609 2 1 0 -1.822110 -0.000092 1.278648 3 6 0 -0.950274 -1.218610 -0.254215 4 1 0 -1.311522 -2.145455 0.191105 5 1 0 -0.814323 -1.299294 -1.331271 6 6 0 -0.950953 1.218563 -0.254312 7 1 0 -1.312158 2.145391 0.191061 8 1 0 -0.814574 1.299239 -1.331302 9 6 0 1.431169 0.000042 -0.260616 10 1 0 1.822080 0.000009 -1.278666 11 6 0 0.950885 1.218612 0.254315 12 1 0 1.312032 2.145463 -0.191055 13 1 0 0.814521 1.299268 1.331309 14 6 0 0.950347 -1.218555 0.254218 15 1 0 1.311629 -2.145386 -0.191103 16 1 0 0.814404 -1.299243 1.331275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147118 4.0704348 2.4593328 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15428 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35242 0.35281 0.50255 0.51120 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74331 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81022 0.83911 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94268 0.96056 0.97653 1.04825 1.16436 Alpha virt. eigenvalues -- 1.17968 1.22354 1.24474 1.37506 1.39583 Alpha virt. eigenvalues -- 1.40562 1.52920 1.56349 1.58539 1.71492 Alpha virt. eigenvalues -- 1.73388 1.74587 1.80017 1.80956 1.89186 Alpha virt. eigenvalues -- 1.95357 2.01548 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09135 2.24268 2.24546 2.26392 2.27473 Alpha virt. eigenvalues -- 2.28691 2.29592 2.31002 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59375 2.76198 2.79170 2.81319 Alpha virt. eigenvalues -- 2.84725 4.14476 4.25306 4.26656 4.42180 Alpha virt. eigenvalues -- 4.42270 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831392 0.377851 0.552701 -0.028084 -0.033100 0.553133 2 H 0.377851 0.616921 -0.053279 -0.007257 0.005619 -0.053267 3 C 0.552701 -0.053279 5.092161 0.359581 0.375375 -0.047575 4 H -0.028084 -0.007257 0.359581 0.577306 -0.041707 0.005475 5 H -0.033100 0.005619 0.375375 -0.041707 0.575649 -0.008066 6 C 0.553133 -0.053267 -0.047575 0.005475 -0.008066 5.092148 7 H -0.028087 -0.007261 0.005475 -0.000204 -0.000121 0.359578 8 H -0.033108 0.005620 -0.008069 -0.000121 0.004821 0.375388 9 C -0.055273 -0.000546 -0.040072 0.002170 -0.007652 -0.040023 10 H -0.000546 0.000027 -0.001125 -0.000048 0.001529 -0.001127 11 C -0.040023 -0.001127 -0.021649 0.000564 -0.000151 0.148337 12 H 0.002164 -0.000048 0.000563 -0.000002 -0.000044 -0.009344 13 H -0.007648 0.001526 -0.000151 -0.000044 0.000066 -0.023355 14 C -0.040071 -0.001125 0.148929 -0.009409 -0.023415 -0.021649 15 H 0.002170 -0.000048 -0.009410 -0.000791 -0.002088 0.000564 16 H -0.007652 0.001529 -0.023414 -0.002088 0.002413 -0.000151 7 8 9 10 11 12 1 C -0.028087 -0.033108 -0.055273 -0.000546 -0.040023 0.002164 2 H -0.007261 0.005620 -0.000546 0.000027 -0.001127 -0.000048 3 C 0.005475 -0.008069 -0.040072 -0.001125 -0.021649 0.000563 4 H -0.000204 -0.000121 0.002170 -0.000048 0.000564 -0.000002 5 H -0.000121 0.004821 -0.007652 0.001529 -0.000151 -0.000044 6 C 0.359578 0.375388 -0.040023 -0.001127 0.148337 -0.009344 7 H 0.577277 -0.041727 0.002164 -0.000048 -0.009343 -0.000789 8 H -0.041727 0.575602 -0.007648 0.001526 -0.023357 -0.002082 9 C 0.002164 -0.007648 4.831393 0.377851 0.553132 -0.028087 10 H -0.000048 0.001526 0.377851 0.616921 -0.053267 -0.007261 11 C -0.009343 -0.023357 0.553132 -0.053267 5.092151 0.359578 12 H -0.000789 -0.002082 -0.028087 -0.007261 0.359578 0.577277 13 H -0.002082 0.002405 -0.033108 0.005620 0.375388 -0.041727 14 C 0.000563 -0.000151 0.552701 -0.053279 -0.047576 0.005475 15 H -0.000002 -0.000044 -0.028083 -0.007257 0.005475 -0.000204 16 H -0.000044 0.000066 -0.033100 0.005619 -0.008066 -0.000121 13 14 15 16 1 C -0.007648 -0.040071 0.002170 -0.007652 2 H 0.001526 -0.001125 -0.000048 0.001529 3 C -0.000151 0.148929 -0.009410 -0.023414 4 H -0.000044 -0.009409 -0.000791 -0.002088 5 H 0.000066 -0.023415 -0.002088 0.002413 6 C -0.023355 -0.021649 0.000564 -0.000151 7 H -0.002082 0.000563 -0.000002 -0.000044 8 H 0.002405 -0.000151 -0.000044 0.000066 9 C -0.033108 0.552701 -0.028083 -0.033100 10 H 0.005620 -0.053279 -0.007257 0.005619 11 C 0.375388 -0.047576 0.005475 -0.008066 12 H -0.041727 0.005475 -0.000204 -0.000121 13 H 0.575601 -0.008070 -0.000121 0.004821 14 C -0.008070 5.092158 0.359582 0.375375 15 H -0.000121 0.359582 0.577305 -0.041707 16 H 0.004821 0.375375 -0.041707 0.575648 Mulliken charges: 1 1 C -0.045819 2 H 0.114866 3 C -0.330041 4 H 0.144659 5 H 0.150872 6 C -0.330065 7 H 0.144650 8 H 0.150878 9 C -0.045819 10 H 0.114865 11 C -0.330066 12 H 0.144651 13 H 0.150877 14 C -0.330039 15 H 0.144659 16 H 0.150872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034510 6 C -0.034537 9 C 0.069046 11 C -0.034538 14 C -0.034508 Electronic spatial extent (au): = 571.0632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3835 XY= -0.0002 XZ= -1.6682 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= -0.0002 XZ= -1.6682 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0008 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0415 YYYY= -319.7541 ZZZZ= -91.3266 XXXY= -0.0013 XXXZ= -10.1866 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= -1.4166 ZZZY= -0.0001 XXYY= -111.3878 XXZZ= -73.1197 YYZZ= -70.6382 XXYZ= -0.0001 YYXZ= -3.3142 ZZXY= 0.0000 N-N= 2.306242017497D+02 E-N=-1.003383537552D+03 KE= 2.321955172640D+02 1\1\GINC-DYN1210-12\FOpt\RB3LYP\6-31G(d)\C6H10\PAH111\22-Oct-2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Chair-6-31G\\0,1\C,1.4291480719 ,-0.0005003815,-0.2714471494\H,1.8123576764,-0.0007138352,-1.292421184 3\C,0.9517612236,-1.2188999527,0.2470428496\H,1.3093121554,-2.14587759 34,-0.2009764573\H,0.8239529874,-1.2995109873,1.3251011078\C,0.9532560 814,1.2182726768,0.2470652594\H,1.3113838555,2.1449676032,-0.201059845 8\H,0.8250732053,1.2990220041,1.3250557734\C,-1.429157516,0.0005494266 ,0.2714640366\H,-1.8123389141,0.0006738474,1.2924486447\C,-0.952383901 8,1.2189452309,-0.2471281305\H,-1.309833545,2.1459288043,0.200940707\H ,-0.8241621617,1.2995275658,-1.3251268413\C,-0.9526603418,-1.218222049 ,-0.246965553\H,-1.3108651934,-2.1449207328,0.201108372\H,-0.824913843 1,-1.2989836673,-1.325019589\\Version=EM64M-G09RevD.01\State=1-A\HF=-2 34.556983\RMSD=5.035e-09\RMSF=3.094e-05\Dipole=0.0000044,-0.0001179,-0 .000001\Quadrupole=-3.2165675,1.9232188,1.2933487,0.0018239,-1.2062062 ,0.0004263\PG=C01 [X(C6H10)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 5 minutes 24.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:28:29 2013.