Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-344.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= 368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.ch k -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Frozen coordinate modified Hessian ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5582 0.02549 -0.24457 H 1.96865 0.00554 -1.23876 C 1.0634 -1.21914 0.29426 H 1.32393 -2.12321 -0.17682 H 0.99658 -1.27744 1.36789 C 1.07123 1.20334 0.26333 H 1.33975 2.13134 -0.20734 H 0.78242 1.27818 1.2917 C -1.5583 0.01733 0.24473 H -1.96825 -0.00497 1.23904 C -1.07836 1.19784 -0.26344 H -1.35054 2.12449 0.20782 H -0.78896 1.27442 -1.29152 C -1.05638 -1.22426 -0.29439 H -1.31177 -2.12995 0.17658 H -0.9906 -1.28199 -1.36813 Add virtual bond connecting atoms C11 and C6 Dist= 4.18D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D 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) 1.4437 estimate D2E/DX2 ! ! R3 R(1,6) 1.372 estimate D2E/DX2 ! ! R4 R(3,4) 1.0522 estimate D2E/DX2 ! ! R5 R(3,5) 1.0773 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0708 estimate D2E/DX2 ! ! R9 R(6,11) 2.2132 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0757 estimate D2E/DX2 ! ! R11 R(9,11) 1.3719 estimate D2E/DX2 ! ! R12 R(9,14) 1.4436 estimate D2E/DX2 ! ! R13 R(11,12) 1.0746 estimate D2E/DX2 ! ! R14 R(11,13) 1.0708 estimate D2E/DX2 ! ! R15 R(14,15) 1.0523 estimate D2E/DX2 ! ! R16 R(14,16) 1.0773 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.3673 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.5681 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.705 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.2606 estimate D2E/DX2 ! ! A5 A(1,3,5) 116.0956 estimate D2E/DX2 ! ! A6 A(1,3,14) 103.4371 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.5226 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.7063 estimate D2E/DX2 ! ! A9 A(5,3,14) 101.9331 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.3753 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.7476 estimate D2E/DX2 ! ! A12 A(1,6,11) 104.7431 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.3205 estimate D2E/DX2 ! ! A14 A(7,6,11) 98.0819 estimate D2E/DX2 ! ! A15 A(8,6,11) 88.0968 estimate D2E/DX2 ! ! A16 A(10,9,11) 119.5721 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.3766 estimate D2E/DX2 ! ! A18 A(11,9,14) 118.6916 estimate D2E/DX2 ! ! A19 A(6,11,9) 104.6997 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.0176 estimate D2E/DX2 ! ! A21 A(6,11,13) 88.0425 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.4027 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.7783 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.33 estimate D2E/DX2 ! ! A25 A(3,14,9) 103.478 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.667 estimate D2E/DX2 ! ! A27 A(3,14,16) 102.0035 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.2553 estimate D2E/DX2 ! ! A29 A(9,14,16) 116.0734 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.5061 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.8583 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 158.3893 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -90.8944 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 171.3428 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -45.1262 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 65.5901 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -16.6558 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -171.6029 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.7021 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -172.6144 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 32.4385 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -64.2565 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.4009 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.6756 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 65.4651 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.6834 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 60.0419 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.8175 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 65.445 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.8297 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -173.6891 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.5906 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.9246 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.7669 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.9359 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -58.7301 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.5783 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.7557 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.5783 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 171.8868 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.6999 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -16.5615 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -171.6879 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -64.2609 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -172.5224 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 32.3513 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -90.8459 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 14.8835 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 158.3382 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 65.6397 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 171.369 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -45.1763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558201 0.025494 -0.244567 2 1 0 1.968650 0.005536 -1.238761 3 6 0 1.063399 -1.219143 0.294259 4 1 0 1.323926 -2.123212 -0.176824 5 1 0 0.996578 -1.277441 1.367892 6 6 0 1.071233 1.203342 0.263331 7 1 0 1.339749 2.131344 -0.207339 8 1 0 0.782421 1.278179 1.291699 9 6 0 -1.558296 0.017330 0.244727 10 1 0 -1.968246 -0.004971 1.239045 11 6 0 -1.078357 1.197840 -0.263438 12 1 0 -1.350538 2.124492 0.207825 13 1 0 -0.788957 1.274417 -1.291525 14 6 0 -1.056381 -1.224263 -0.294389 15 1 0 -1.311772 -2.129951 0.176582 16 1 0 -0.990597 -1.281991 -1.368132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.443705 2.160896 0.000000 4 H 2.162501 2.464741 1.052204 0.000000 5 H 2.147808 3.063591 1.077288 1.791265 0.000000 6 C 1.372015 2.120466 2.422695 3.365048 2.716599 7 H 2.117478 2.445078 3.399078 4.254695 3.770800 8 H 2.128654 3.070828 2.703785 3.744228 2.565709 9 C 3.154684 3.826254 2.899069 3.614806 3.076575 10 H 3.825946 4.651750 3.399662 4.162935 3.228926 11 C 2.885514 3.414249 3.277187 4.099738 3.618510 12 H 3.615413 4.195186 4.124858 5.034252 4.292768 13 H 2.857461 3.035990 3.487660 4.153398 4.095438 14 C 2.898347 3.399273 2.200000 2.547114 2.642092 15 H 3.613870 4.162292 2.546538 2.659294 2.733949 16 H 3.077059 3.229800 2.643179 2.735669 3.381525 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070772 1.812628 0.000000 9 C 2.884683 3.615534 2.857419 0.000000 10 H 3.413279 4.195081 3.035690 1.075744 0.000000 11 C 2.213200 2.592646 2.426396 1.371925 2.120404 12 H 2.591635 2.722141 2.537822 2.117701 2.445320 13 H 2.425476 2.537947 3.023622 2.128902 3.071049 14 C 3.275830 4.124211 3.486988 1.443647 2.160924 15 H 4.098424 5.033547 4.152647 2.162460 2.464818 16 H 3.617968 4.292879 4.095456 2.147517 3.063323 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.070784 1.812746 0.000000 14 C 2.422401 3.398957 2.703553 0.000000 15 H 3.364862 4.254735 3.744115 1.052288 0.000000 16 H 2.716176 3.770586 2.565492 1.077304 1.791182 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 -1.552233 -0.023036 -0.280174 2 1 0 -1.939782 -0.002407 -1.283503 3 6 0 -1.067938 1.220806 0.269916 4 1 0 -1.316192 2.125296 -0.206951 5 1 0 -1.025621 1.278970 1.344800 6 6 0 -1.078870 -1.201663 0.238664 7 1 0 -1.338000 -2.129229 -0.238088 8 1 0 -0.813793 -1.276981 1.273369 9 6 0 1.552256 -0.019787 0.280334 10 1 0 1.939372 0.001842 1.283777 11 6 0 1.082221 -1.199528 -0.238759 12 1 0 1.342085 -2.126619 0.238553 13 1 0 0.816312 -1.275622 -1.273206 14 6 0 1.064767 1.222608 -0.270053 15 1 0 1.310732 2.127881 0.206699 16 1 0 1.023671 1.280468 -1.345017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662660 3.4446916 2.2308238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6589168468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601826340 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17821 -11.17752 -11.16798 -11.16728 -11.16097 Alpha occ. eigenvalues -- -11.16087 -1.07977 -1.03576 -0.93618 -0.87817 Alpha occ. eigenvalues -- -0.76315 -0.74532 -0.65132 -0.63597 -0.59571 Alpha occ. eigenvalues -- -0.57135 -0.53248 -0.51974 -0.49982 -0.49654 Alpha occ. eigenvalues -- -0.46720 -0.30321 -0.30303 Alpha virt. eigenvalues -- 0.15234 0.16004 0.28347 0.28634 0.31220 Alpha virt. eigenvalues -- 0.31430 0.32799 0.33043 0.37957 0.38109 Alpha virt. eigenvalues -- 0.38648 0.39082 0.41628 0.51994 0.52822 Alpha virt. eigenvalues -- 0.55775 0.56879 0.86736 0.86970 0.90370 Alpha virt. eigenvalues -- 0.94583 0.98782 1.00306 1.04694 1.05798 Alpha virt. eigenvalues -- 1.06574 1.08134 1.11537 1.13255 1.18322 Alpha virt. eigenvalues -- 1.23632 1.27299 1.30251 1.31021 1.33652 Alpha virt. eigenvalues -- 1.34746 1.38204 1.39670 1.41453 1.42853 Alpha virt. eigenvalues -- 1.44966 1.48563 1.59424 1.61301 1.62164 Alpha virt. eigenvalues -- 1.74828 1.86568 1.90437 2.17086 2.29249 Alpha virt. eigenvalues -- 2.63306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252377 0.403814 0.407485 -0.042204 -0.050882 0.467483 2 H 0.403814 0.467906 -0.039337 -0.001925 0.002195 -0.042776 3 C 0.407485 -0.039337 5.273807 0.383240 0.388502 -0.109667 4 H -0.042204 -0.001925 0.383240 0.478526 -0.026197 0.003398 5 H -0.050882 0.002195 0.388502 -0.026197 0.483281 0.000128 6 C 0.467483 -0.042776 -0.109667 0.003398 0.000128 5.323238 7 H -0.047551 -0.002156 0.003345 -0.000061 -0.000037 0.388421 8 H -0.048353 0.002188 0.000063 -0.000017 0.001789 0.396971 9 C -0.021398 -0.000106 -0.027349 0.000484 -0.001960 -0.028116 10 H -0.000107 0.000002 0.000570 -0.000009 0.000086 -0.000252 11 C -0.028041 -0.000250 -0.019057 0.000194 0.000143 0.051437 12 H 0.000453 -0.000005 0.000174 -0.000001 -0.000006 -0.006985 13 H -0.004297 0.000274 0.000431 -0.000008 0.000001 -0.013791 14 C -0.027406 0.000568 0.159716 -0.011162 -0.008597 -0.019122 15 H 0.000485 -0.000009 -0.011199 0.000185 -0.000011 0.000195 16 H -0.001959 0.000086 -0.008563 -0.000010 0.000244 0.000142 7 8 9 10 11 12 1 C -0.047551 -0.048353 -0.021398 -0.000107 -0.028041 0.000453 2 H -0.002156 0.002188 -0.000106 0.000002 -0.000250 -0.000005 3 C 0.003345 0.000063 -0.027349 0.000570 -0.019057 0.000174 4 H -0.000061 -0.000017 0.000484 -0.000009 0.000194 -0.000001 5 H -0.000037 0.001789 -0.001960 0.000086 0.000143 -0.000006 6 C 0.388421 0.396971 -0.028116 -0.000252 0.051437 -0.006985 7 H 0.478028 -0.023796 0.000453 -0.000005 -0.006972 0.000149 8 H -0.023796 0.462592 -0.004300 0.000274 -0.013771 -0.000516 9 C 0.000453 -0.004300 5.252504 0.403826 0.467447 -0.047524 10 H -0.000005 0.000274 0.403826 0.467834 -0.042773 -0.002148 11 C -0.006972 -0.013771 0.467447 -0.042773 5.323082 0.388421 12 H 0.000149 -0.000516 -0.047524 -0.002148 0.388421 0.477901 13 H -0.000516 0.000722 -0.048309 0.002185 0.396974 -0.023771 14 C 0.000175 0.000431 0.407512 -0.039309 -0.109751 0.003344 15 H -0.000001 -0.000008 -0.042216 -0.001930 0.003403 -0.000061 16 H -0.000006 0.000001 -0.050931 0.002197 0.000121 -0.000037 13 14 15 16 1 C -0.004297 -0.027406 0.000485 -0.001959 2 H 0.000274 0.000568 -0.000009 0.000086 3 C 0.000431 0.159716 -0.011199 -0.008563 4 H -0.000008 -0.011162 0.000185 -0.000010 5 H 0.000001 -0.008597 -0.000011 0.000244 6 C -0.013791 -0.019122 0.000195 0.000142 7 H -0.000516 0.000175 -0.000001 -0.000006 8 H 0.000722 0.000431 -0.000008 0.000001 9 C -0.048309 0.407512 -0.042216 -0.050931 10 H 0.002185 -0.039309 -0.001930 0.002197 11 C 0.396974 -0.109751 0.003403 0.000121 12 H -0.023771 0.003344 -0.000061 -0.000037 13 H 0.462417 0.000071 -0.000017 0.001789 14 C 0.000071 5.273878 0.383230 0.388513 15 H -0.000017 0.383230 0.478647 -0.026214 16 H 0.001789 0.388513 -0.026214 0.483364 Mulliken charges: 1 1 C -0.259898 2 H 0.209531 3 C -0.402160 4 H 0.215565 5 H 0.211323 6 C -0.410705 7 H 0.210528 8 H 0.225731 9 C -0.260017 10 H 0.209560 11 C -0.410606 12 H 0.210610 13 H 0.225846 14 C -0.402092 15 H 0.215519 16 H 0.211264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050367 3 C 0.024728 6 C 0.025555 9 C -0.050457 11 C 0.025850 14 C 0.024692 Electronic spatial extent (au): = 612.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0164 Z= 0.0003 Tot= 0.0164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8784 YY= -35.8230 ZZ= -36.7258 XY= -0.0099 XZ= 2.0387 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0693 YY= 2.9861 ZZ= 2.0833 XY= -0.0099 XZ= 2.0387 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0134 YYY= -0.4192 ZZZ= 0.0020 XYY= -0.0024 XXY= 1.2939 XXZ= -0.0015 XZZ= 0.0018 YZZ= 0.0967 YYZ= 0.0004 XYZ= -0.7912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.2532 YYYY= -310.3164 ZZZZ= -85.8510 XXXY= -0.0639 XXXZ= 15.9394 YYYX= -0.0321 YYYZ= 0.0094 ZZZX= 2.4471 ZZZY= 0.0051 XXYY= -123.1753 XXZZ= -81.9367 YYZZ= -68.7118 XXYZ= 0.0020 YYXZ= 3.9654 ZZXY= 0.0014 N-N= 2.246589168468D+02 E-N=-9.873899171435D+02 KE= 2.309234945504D+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 -0.037821787 -0.019581197 0.006144965 2 1 0.000690917 0.001601376 0.000628239 3 6 -0.017403415 0.034208646 -0.009564893 4 1 0.009086469 -0.014925424 -0.006927131 5 1 -0.009356921 -0.001158986 -0.002446034 6 6 0.015159361 -0.000610289 0.002632769 7 1 -0.000739335 0.001357567 0.001311050 8 1 0.001103241 -0.000926902 0.000939630 9 6 0.037913970 -0.019359799 -0.006172687 10 1 -0.000704718 0.001602575 -0.000611428 11 6 -0.014860233 -0.000606181 -0.002531307 12 1 0.000638823 0.001326347 -0.001356439 13 1 -0.001201897 -0.000953021 -0.000946407 14 6 0.017048030 0.034061026 0.009559580 15 1 -0.009001254 -0.014920370 0.006901151 16 1 0.009448749 -0.001115368 0.002438943 ------------------------------------------------------------------- Cartesian Forces: Max 0.037913970 RMS 0.013062876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036512023 RMS 0.007015785 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071237 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557599 0.025436 -0.244671 2 1 0 1.968089 0.005401 -1.238847 3 6 0 1.062213 -1.219092 0.293927 4 1 0 1.322477 -2.123191 -0.177243 5 1 0 0.995352 -1.277427 1.367555 6 6 0 1.071122 1.203386 0.263401 7 1 0 1.339952 2.131359 -0.207149 8 1 0 0.782270 1.278216 1.291758 9 6 0 -1.557693 0.017275 0.244832 10 1 0 -1.967685 -0.005104 1.239130 11 6 0 -1.078247 1.197885 -0.263508 12 1 0 -1.350741 2.124505 0.207635 13 1 0 -0.788807 1.274455 -1.291584 14 6 0 -1.055196 -1.224206 -0.294057 15 1 0 -1.310324 -2.129923 0.177001 16 1 0 -0.989371 -1.281972 -1.367796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.443726 2.160877 0.000000 4 H 2.162505 2.464695 1.052204 0.000000 5 H 2.147754 3.063527 1.077288 1.791292 0.000000 6 C 1.371992 2.120487 2.422686 3.365035 2.716493 7 H 2.117472 2.445128 3.399078 4.254690 3.770711 8 H 2.128663 3.070860 2.703808 3.744243 2.565631 9 C 3.153526 3.825256 2.897399 3.613187 3.074866 10 H 3.824948 4.650892 3.398155 4.161438 3.227210 11 C 2.884904 3.413717 3.276290 4.098836 3.617644 12 H 3.615123 4.194943 4.124249 5.033602 4.292168 13 H 2.856868 3.035416 3.486817 4.152502 4.094673 14 C 2.896677 3.397765 2.197537 2.544631 2.639798 15 H 3.612251 4.160796 2.544055 2.656534 2.731356 16 H 3.075350 3.228084 2.640885 2.733076 3.379540 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070772 1.812617 0.000000 9 C 2.884073 3.615243 2.856826 0.000000 10 H 3.412748 4.194837 3.035116 1.075744 0.000000 11 C 2.213019 2.592727 2.426278 1.371903 2.120425 12 H 2.591716 2.722484 2.537964 2.117695 2.445370 13 H 2.425358 2.538089 3.023566 2.128911 3.071081 14 C 3.274934 4.123603 3.486145 1.443669 2.160905 15 H 4.097523 5.032897 4.151752 2.162464 2.464771 16 H 3.617103 4.292280 4.094691 2.147463 3.063258 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.070784 1.812736 0.000000 14 C 2.422393 3.398957 2.703577 0.000000 15 H 3.364849 4.254730 3.744130 1.052288 0.000000 16 H 2.716070 3.770498 2.565414 1.077304 1.791209 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 -1.551673 -0.022977 -0.280016 2 1 0 -1.939425 -0.002271 -1.283265 3 6 0 -1.066707 1.220758 0.269781 4 1 0 -1.314775 2.125277 -0.207127 5 1 0 -1.024178 1.278960 1.344655 6 6 0 -1.078719 -1.201702 0.238909 7 1 0 -1.338237 -2.129239 -0.237688 8 1 0 -0.813435 -1.277013 1.273562 9 6 0 1.551696 -0.019716 0.280176 10 1 0 1.939014 0.001993 1.283539 11 6 0 1.082079 -1.199559 -0.239004 12 1 0 1.342339 -2.126618 0.238153 13 1 0 0.815964 -1.275647 -1.273399 14 6 0 1.063526 1.222566 -0.269918 15 1 0 1.309299 2.127869 0.206875 16 1 0 1.022217 1.280464 -1.344872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663920 3.4477713 2.2320984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6966175513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000068 -0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602008871 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0029 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 -0.037741165 -0.019356730 0.006139468 2 1 0.000693798 0.001611728 0.000628703 3 6 -0.017608885 0.034106861 -0.009539013 4 1 0.009136030 -0.014931795 -0.006906873 5 1 -0.009297298 -0.001174994 -0.002437419 6 6 0.015328608 -0.000717509 0.002606786 7 1 -0.000748745 0.001357327 0.001301838 8 1 0.001090383 -0.000929584 0.000931540 9 6 0.037832218 -0.019135797 -0.006167135 10 1 -0.000707683 0.001612912 -0.000611886 11 6 -0.015028910 -0.000714435 -0.002505259 12 1 0.000648249 0.001326137 -0.001347267 13 1 -0.001189044 -0.000955640 -0.000938312 14 6 0.017254064 0.033960239 0.009533526 15 1 -0.009050981 -0.014927001 0.006880872 16 1 0.009389363 -0.001131720 0.002430430 ------------------------------------------------------------------- Cartesian Forces: Max 0.037832218 RMS 0.013046325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036501171 RMS 0.007001229 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072388 RMS(Int)= 0.00013908 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557545 0.025549 -0.244662 2 1 0 1.968037 0.005672 -1.238839 3 6 0 1.063282 -1.219198 0.294341 4 1 0 1.324113 -2.123236 -0.176633 5 1 0 0.996406 -1.277459 1.367972 6 6 0 1.070038 1.203294 0.263028 7 1 0 1.338280 2.131326 -0.207740 8 1 0 0.781179 1.278137 1.291382 9 6 0 -1.557640 0.017389 0.244822 10 1 0 -1.967635 -0.004833 1.239123 11 6 0 -1.077162 1.197799 -0.263135 12 1 0 -1.349069 2.124481 0.208225 13 1 0 -0.787716 1.274382 -1.291208 14 6 0 -1.056264 -1.224318 -0.294471 15 1 0 -1.311960 -2.129977 0.176391 16 1 0 -0.990425 -1.282007 -1.368212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.443681 2.160909 0.000000 4 H 2.162498 2.464786 1.052204 0.000000 5 H 2.147858 3.063651 1.077288 1.791238 0.000000 6 C 1.372040 2.120450 2.422704 3.365065 2.716700 7 H 2.117483 2.445029 3.399076 4.254700 3.770883 8 H 2.128650 3.070801 2.703767 3.744220 2.565786 9 C 3.153417 3.825152 2.898419 3.614471 3.075914 10 H 3.824844 4.650799 3.399082 4.162644 3.228269 11 C 2.883781 3.412683 3.276302 4.099132 3.617609 12 H 3.613727 4.193632 4.123960 5.033600 4.291790 13 H 2.855712 3.034229 3.486847 4.152820 4.094657 14 C 2.897697 3.398692 2.199819 2.547183 2.641968 15 H 3.613535 4.162001 2.546606 2.659615 2.734082 16 H 3.076397 3.229141 2.643055 2.735803 3.381452 6 7 8 9 10 6 C 0.000000 7 H 1.074625 0.000000 8 H 1.070772 1.812638 0.000000 9 C 2.882949 3.613848 2.855670 0.000000 10 H 3.411714 4.193526 3.033929 1.075744 0.000000 11 C 2.210734 2.590155 2.424131 1.371951 2.120388 12 H 2.589144 2.719360 2.535248 2.117707 2.445272 13 H 2.423211 2.535374 3.021791 2.128898 3.071022 14 C 3.274945 4.123313 3.486174 1.443623 2.160937 15 H 4.097818 5.032895 4.152069 2.162457 2.464863 16 H 3.617067 4.291901 4.094675 2.147567 3.063383 11 12 13 14 15 11 C 0.000000 12 H 1.074641 0.000000 13 H 1.070784 1.812757 0.000000 14 C 2.422409 3.398955 2.703535 0.000000 15 H 3.364878 4.254739 3.744107 1.052288 0.000000 16 H 2.716277 3.770669 2.565569 1.077304 1.791155 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 -1.551611 -0.023111 -0.280051 2 1 0 -1.939337 -0.002563 -1.283313 3 6 0 -1.067795 1.220846 0.270139 4 1 0 -1.316423 2.125305 -0.206592 5 1 0 -1.025282 1.278973 1.345018 6 6 0 -1.077631 -1.201632 0.238529 7 1 0 -1.336542 -2.129230 -0.238279 8 1 0 -0.812371 -1.276955 1.273187 9 6 0 1.551635 -0.019846 0.280211 10 1 0 1.938927 0.001706 1.283588 11 6 0 1.080995 -1.199488 -0.238624 12 1 0 1.340651 -2.126608 0.238745 13 1 0 0.814904 -1.275589 -1.273024 14 6 0 1.064610 1.222659 -0.270276 15 1 0 1.310940 2.127904 0.206340 16 1 0 1.023317 1.280481 -1.345235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662871 3.4478700 2.2321379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6973700215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000014 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601843142 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0029 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 -0.037710799 -0.019814884 0.006168810 2 1 0.000680180 0.001592048 0.000622926 3 6 -0.017243361 0.034328567 -0.009600147 4 1 0.009077651 -0.014922912 -0.006937097 5 1 -0.009373521 -0.001150672 -0.002450564 6 6 0.015012922 -0.000513677 0.002711616 7 1 -0.000707620 0.001359459 0.001330333 8 1 0.001203826 -0.000912585 0.000970204 9 6 0.037804200 -0.019594237 -0.006196555 10 1 -0.000693902 0.001593308 -0.000606109 11 6 -0.014713994 -0.000508596 -0.002610070 12 1 0.000606975 0.001328133 -0.001375722 13 1 -0.001302648 -0.000939207 -0.000977119 14 6 0.016887195 0.034180021 0.009594916 15 1 -0.008992395 -0.014917829 0.006911124 16 1 0.009465290 -0.001106938 0.002443455 ------------------------------------------------------------------- Cartesian Forces: Max 0.037804200 RMS 0.013064230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036390295 RMS 0.007015548 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04195 0.00681 0.01337 0.01682 0.02042 Eigenvalues --- 0.02252 0.03233 0.04291 0.05399 0.05602 Eigenvalues --- 0.05924 0.05941 0.06756 0.06880 0.07169 Eigenvalues --- 0.07478 0.07953 0.08213 0.08494 0.08756 Eigenvalues --- 0.09290 0.09380 0.11558 0.14326 0.14699 Eigenvalues --- 0.14793 0.16933 0.22116 0.36322 0.36324 Eigenvalues --- 0.36510 0.36514 0.36650 0.36652 0.37131 Eigenvalues --- 0.37133 0.37676 0.39150 0.39562 0.39574 Eigenvalues --- 0.48848 0.49916 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 R2 1 0.68363 -0.53999 -0.11919 -0.11913 -0.10324 R12 A12 A19 D41 D4 1 -0.10324 0.09861 0.09844 -0.09260 -0.09243 RFO step: Lambda0=8.320721868D-03 Lambda=-2.46734346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.03445247 RMS(Int)= 0.00642341 Iteration 2 RMS(Cart)= 0.00885775 RMS(Int)= 0.00035969 Iteration 3 RMS(Cart)= 0.00001613 RMS(Int)= 0.00035957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 -0.00035 0.00000 -0.00029 -0.00029 2.03262 R2 2.72821 -0.02466 0.00000 -0.05294 -0.05290 2.67531 R3 2.59273 -0.00664 0.00000 0.01219 0.01216 2.60489 R4 1.98838 0.01818 0.00000 0.02246 0.02246 2.01084 R5 2.03578 -0.00179 0.00000 -0.00297 -0.00297 2.03281 R6 4.15740 -0.03651 0.00000 -0.01379 -0.01397 4.14343 R7 2.03075 0.00041 0.00000 0.00071 0.00071 2.03146 R8 2.02347 0.00054 0.00000 0.00121 0.00121 2.02468 R9 4.18234 -0.00342 0.00000 -0.26077 -0.26060 3.92174 R10 2.03286 -0.00033 0.00000 -0.00027 -0.00027 2.03259 R11 2.59256 -0.00658 0.00000 0.01225 0.01223 2.60479 R12 2.72810 -0.02462 0.00000 -0.05289 -0.05284 2.67525 R13 2.03078 0.00039 0.00000 0.00068 0.00068 2.03146 R14 2.02349 0.00052 0.00000 0.00118 0.00118 2.02467 R15 1.98854 0.01812 0.00000 0.02239 0.02239 2.01093 R16 2.03581 -0.00179 0.00000 -0.00297 -0.00297 2.03284 A1 2.04845 -0.00187 0.00000 -0.00132 -0.00111 2.04734 A2 2.08686 -0.00227 0.00000 -0.00610 -0.00603 2.08082 A3 2.07179 0.00664 0.00000 0.01733 0.01671 2.08850 A4 2.08149 0.00055 0.00000 0.00319 0.00318 2.08467 A5 2.02625 0.00112 0.00000 0.02188 0.02047 2.04672 A6 1.80532 0.00085 0.00000 -0.03756 -0.03745 1.76787 A7 1.99880 0.00006 0.00000 0.00709 0.00697 2.00577 A8 1.68784 0.00072 0.00000 0.02063 0.02079 1.70864 A9 1.77907 -0.00455 0.00000 -0.03557 -0.03540 1.74366 A10 2.08349 0.00417 0.00000 0.00173 0.00164 2.08513 A11 2.10744 -0.00241 0.00000 -0.01394 -0.01483 2.09261 A12 1.82811 -0.00923 0.00000 -0.00020 0.00030 1.82841 A13 2.01272 -0.00086 0.00000 -0.00985 -0.01041 2.00231 A14 1.71185 0.00203 0.00000 -0.00163 -0.00193 1.70992 A15 1.53758 0.00520 0.00000 0.05449 0.05464 1.59221 A16 2.08693 -0.00230 0.00000 -0.00616 -0.00610 2.08083 A17 2.04861 -0.00187 0.00000 -0.00134 -0.00112 2.04748 A18 2.07156 0.00667 0.00000 0.01740 0.01678 2.08834 A19 1.82735 -0.00919 0.00000 0.00003 0.00054 1.82789 A20 1.71073 0.00207 0.00000 -0.00132 -0.00161 1.70912 A21 1.53663 0.00526 0.00000 0.05485 0.05499 1.59162 A22 2.08397 0.00414 0.00000 0.00163 0.00153 2.08550 A23 2.10798 -0.00245 0.00000 -0.01408 -0.01499 2.09299 A24 2.01289 -0.00084 0.00000 -0.00984 -0.01042 2.00247 A25 1.80603 0.00073 0.00000 -0.03788 -0.03777 1.76826 A26 1.68716 0.00080 0.00000 0.02081 0.02097 1.70813 A27 1.78030 -0.00461 0.00000 -0.03584 -0.03567 1.74463 A28 2.08140 0.00055 0.00000 0.00325 0.00324 2.08464 A29 2.02586 0.00118 0.00000 0.02206 0.02063 2.04649 A30 1.99851 0.00005 0.00000 0.00716 0.00705 2.00556 D1 0.25933 0.00125 0.00000 -0.00764 -0.00781 0.25152 D2 2.76442 0.00404 0.00000 0.04639 0.04662 2.81103 D3 -1.58641 -0.00039 0.00000 -0.00963 -0.01000 -1.59641 D4 2.99050 0.00706 0.00000 0.01620 0.01619 3.00669 D5 -0.78760 0.00985 0.00000 0.07024 0.07061 -0.71699 D6 1.14476 0.00541 0.00000 0.01422 0.01400 1.15876 D7 -0.29070 0.00372 0.00000 -0.01516 -0.01522 -0.30591 D8 -2.99503 0.00156 0.00000 0.04466 0.04448 -2.95056 D9 1.60050 0.00189 0.00000 -0.01652 -0.01664 1.58386 D10 -3.01269 -0.00237 0.00000 -0.04084 -0.04099 -3.05368 D11 0.56616 -0.00454 0.00000 0.01898 0.01871 0.58486 D12 -1.12149 -0.00420 0.00000 -0.04220 -0.04242 -1.16390 D13 -0.96693 0.00302 0.00000 0.00361 0.00301 -0.96392 D14 -3.10102 0.00193 0.00000 0.00369 0.00336 -3.09766 D15 1.14258 0.00274 0.00000 -0.00146 -0.00132 1.14127 D16 -3.10116 0.00193 0.00000 0.00375 0.00342 -3.09774 D17 1.04793 0.00083 0.00000 0.00382 0.00377 1.05170 D18 -0.99165 0.00164 0.00000 -0.00133 -0.00091 -0.99256 D19 1.14223 0.00274 0.00000 -0.00130 -0.00117 1.14106 D20 -0.99187 0.00165 0.00000 -0.00123 -0.00082 -0.99268 D21 -3.03145 0.00246 0.00000 -0.00637 -0.00550 -3.03694 D22 0.95279 -0.00374 0.00000 -0.00027 -0.00039 0.95240 D23 3.10537 -0.00153 0.00000 0.00098 0.00081 3.10618 D24 -1.16530 -0.00159 0.00000 -0.00135 -0.00149 -1.16679 D25 3.10557 -0.00153 0.00000 0.00088 0.00071 3.10628 D26 -1.02503 0.00068 0.00000 0.00212 0.00191 -1.02313 D27 0.98748 0.00062 0.00000 -0.00021 -0.00039 0.98709 D28 -1.16511 -0.00160 0.00000 -0.00144 -0.00158 -1.16668 D29 0.98748 0.00061 0.00000 -0.00020 -0.00038 0.98710 D30 2.99999 0.00055 0.00000 -0.00253 -0.00268 2.99731 D31 1.60047 0.00187 0.00000 -0.01660 -0.01672 1.58375 D32 -0.28905 0.00365 0.00000 -0.01574 -0.01579 -0.30485 D33 -2.99652 0.00163 0.00000 0.04513 0.04495 -2.95157 D34 -1.12156 -0.00423 0.00000 -0.04224 -0.04246 -1.16402 D35 -3.01108 -0.00245 0.00000 -0.04139 -0.04153 -3.05261 D36 0.56464 -0.00447 0.00000 0.01949 0.01921 0.58384 D37 -1.58556 -0.00045 0.00000 -0.00985 -0.01022 -1.59578 D38 0.25977 0.00123 0.00000 -0.00782 -0.00799 0.25177 D39 2.76352 0.00409 0.00000 0.04661 0.04683 2.81036 D40 1.14563 0.00535 0.00000 0.01395 0.01373 1.15936 D41 2.99095 0.00703 0.00000 0.01598 0.01596 3.00692 D42 -0.78847 0.00990 0.00000 0.07041 0.07079 -0.71769 Item Value Threshold Converged? Maximum Force 0.036513 0.000450 NO RMS Force 0.007016 0.000300 NO Maximum Displacement 0.132002 0.001800 NO RMS Displacement 0.041256 0.001200 NO Predicted change in Energy=-7.003396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496768 0.018248 -0.246822 2 1 0 1.902656 0.001106 -1.242772 3 6 0 1.058635 -1.213157 0.297162 4 1 0 1.345134 -2.123949 -0.172586 5 1 0 0.949956 -1.268976 1.365919 6 6 0 1.001701 1.201607 0.257843 7 1 0 1.273188 2.130683 -0.209854 8 1 0 0.758262 1.278078 1.298426 9 6 0 -1.496772 0.010361 0.246972 10 1 0 -1.902216 -0.009067 1.243041 11 6 0 -1.008505 1.196428 -0.257817 12 1 0 -1.284002 2.124096 0.210328 13 1 0 -0.764853 1.274374 -1.298236 14 6 0 -1.051836 -1.218434 -0.297322 15 1 0 -1.333198 -2.130939 0.172315 16 1 0 -0.943908 -1.273456 -1.366213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075619 0.000000 3 C 1.415711 2.134995 0.000000 4 H 2.148839 2.443765 1.064089 0.000000 5 H 2.134686 3.053853 1.075718 1.803925 0.000000 6 C 1.378447 2.122444 2.415755 3.370836 2.708189 7 H 2.124556 2.449132 3.388860 4.255404 3.761013 8 H 2.126113 3.065613 2.701668 3.752610 2.555149 9 C 3.034004 3.711541 2.833659 3.578790 2.979131 10 H 3.711271 4.544934 3.333341 4.125773 3.120473 11 C 2.768506 3.297543 3.222913 4.070845 3.542641 12 H 3.517991 4.095531 4.078326 5.010475 4.223611 13 H 2.792536 2.956331 3.472495 4.155446 4.062871 14 C 2.833252 3.333194 2.192608 2.565342 2.603094 15 H 3.578182 4.125390 2.564913 2.700457 2.716701 16 H 2.979671 3.121326 2.603965 2.718050 3.324348 6 7 8 9 10 6 C 0.000000 7 H 1.075002 0.000000 8 H 1.071412 1.807483 0.000000 9 C 2.767952 3.518116 2.792462 0.000000 10 H 3.296829 4.095439 2.956003 1.075600 0.000000 11 C 2.075297 2.466020 2.355849 1.378395 2.122383 12 H 2.465295 2.591489 2.463848 2.124733 2.449300 13 H 2.355290 2.464032 3.010407 2.126289 3.065763 14 C 3.222084 4.077987 3.472095 1.415684 2.135049 15 H 4.070004 5.010063 4.154965 2.148836 2.443886 16 H 3.542441 4.223842 4.063005 2.134527 3.053725 11 12 13 14 15 11 C 0.000000 12 H 1.075000 0.000000 13 H 1.071408 1.807570 0.000000 14 C 2.415574 3.388822 2.701533 0.000000 15 H 3.370729 4.255489 3.752559 1.064138 0.000000 16 H 2.707959 3.760917 2.555018 1.075734 1.803855 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 -1.490827 -0.016292 -0.280543 2 1 0 -1.874109 0.001600 -1.285396 3 6 0 -1.062989 1.214334 0.273311 4 1 0 -1.337268 2.125640 -0.202693 5 1 0 -0.978358 1.269903 1.344253 6 6 0 -1.009283 -1.200521 0.235047 7 1 0 -1.271724 -2.129106 -0.238749 8 1 0 -0.789515 -1.277469 1.280850 9 6 0 1.490819 -0.013523 0.280670 10 1 0 1.873717 0.005155 1.285636 11 6 0 1.012052 -1.198728 -0.235124 12 1 0 1.275341 -2.126891 0.239025 13 1 0 0.791806 -1.276196 -1.280784 14 6 0 1.060365 1.216060 -0.273402 15 1 0 1.332607 2.128056 0.202554 16 1 0 0.976676 1.271329 -1.344450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5842602 3.6749216 2.3308730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7064918086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000001 0.000072 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610122570 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0024 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 -0.021531689 -0.028054716 0.002359146 2 1 0.000000958 0.001824989 -0.000148184 3 6 -0.001333604 0.026240628 -0.009268907 4 1 0.004461223 -0.006850155 -0.002682033 5 1 -0.008773567 -0.001544909 -0.002157847 6 6 -0.003620333 0.007774430 0.005076770 7 1 0.001604396 0.000683918 0.001606188 8 1 0.004598874 -0.000102462 0.002478437 9 6 0.021668549 -0.027922644 -0.002384213 10 1 -0.000011738 0.001822469 0.000158862 11 6 0.003784217 0.007836781 -0.005006097 12 1 -0.001679563 0.000658486 -0.001633145 13 1 -0.004667581 -0.000137286 -0.002491529 14 6 0.001078263 0.026111770 0.009261659 15 1 -0.004423661 -0.006842777 0.002672658 16 1 0.008845256 -0.001498522 0.002158235 ------------------------------------------------------------------- Cartesian Forces: Max 0.028054716 RMS 0.009838859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022111424 RMS 0.005066428 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06443 0.00709 0.01403 0.01809 0.02037 Eigenvalues --- 0.02286 0.03236 0.04318 0.05107 0.05810 Eigenvalues --- 0.05848 0.05989 0.06819 0.06932 0.07046 Eigenvalues --- 0.07587 0.07845 0.07926 0.08470 0.08614 Eigenvalues --- 0.09202 0.09792 0.11470 0.14465 0.14496 Eigenvalues --- 0.14912 0.16944 0.22108 0.36321 0.36323 Eigenvalues --- 0.36510 0.36514 0.36649 0.36651 0.37116 Eigenvalues --- 0.37132 0.37527 0.37683 0.39567 0.39685 Eigenvalues --- 0.48739 0.49749 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 A21 1 -0.60593 0.55094 0.14358 0.14356 -0.11985 A15 A6 A25 R3 R11 1 -0.11964 0.11230 0.11229 -0.10422 -0.10420 RFO step: Lambda0=5.380196073D-05 Lambda=-1.80097582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.04260058 RMS(Int)= 0.00398931 Iteration 2 RMS(Cart)= 0.00541491 RMS(Int)= 0.00035790 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00035788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 0.00011 0.00000 0.00079 0.00079 2.03341 R2 2.67531 -0.02211 0.00000 -0.04000 -0.03988 2.63542 R3 2.60489 0.00577 0.00000 0.01391 0.01380 2.61869 R4 2.01084 0.00825 0.00000 0.01291 0.01291 2.02375 R5 2.03281 -0.00118 0.00000 -0.00197 -0.00197 2.03084 R6 4.14343 -0.02052 0.00000 -0.23783 -0.23795 3.90548 R7 2.03146 0.00030 0.00000 0.00091 0.00091 2.03237 R8 2.02468 0.00135 0.00000 0.00375 0.00375 2.02843 R9 3.92174 -0.00405 0.00000 -0.11170 -0.11159 3.81016 R10 2.03259 0.00012 0.00000 0.00081 0.00081 2.03340 R11 2.60479 0.00581 0.00000 0.01395 0.01384 2.61863 R12 2.67525 -0.02209 0.00000 -0.03996 -0.03985 2.63540 R13 2.03146 0.00029 0.00000 0.00090 0.00090 2.03236 R14 2.02467 0.00135 0.00000 0.00375 0.00375 2.02842 R15 2.01093 0.00822 0.00000 0.01286 0.01286 2.02379 R16 2.03284 -0.00118 0.00000 -0.00198 -0.00198 2.03086 A1 2.04734 -0.00012 0.00000 0.00617 0.00632 2.05366 A2 2.08082 -0.00230 0.00000 -0.01013 -0.01020 2.07062 A3 2.08850 0.00391 0.00000 0.01190 0.01155 2.10005 A4 2.08467 0.00027 0.00000 -0.00423 -0.00439 2.08028 A5 2.04672 0.00180 0.00000 0.01821 0.01813 2.06485 A6 1.76787 0.00128 0.00000 0.00308 0.00315 1.77102 A7 2.00577 -0.00005 0.00000 -0.00495 -0.00487 2.00090 A8 1.70864 0.00027 0.00000 0.01722 0.01737 1.72601 A9 1.74366 -0.00533 0.00000 -0.03767 -0.03769 1.70597 A10 2.08513 0.00230 0.00000 -0.00201 -0.00182 2.08331 A11 2.09261 -0.00231 0.00000 -0.01243 -0.01233 2.08028 A12 1.82841 -0.00678 0.00000 -0.03362 -0.03342 1.79499 A13 2.00231 -0.00091 0.00000 -0.01005 -0.01168 1.99062 A14 1.70992 0.00206 0.00000 0.02599 0.02566 1.73558 A15 1.59221 0.00699 0.00000 0.06217 0.06221 1.65443 A16 2.08083 -0.00231 0.00000 -0.01016 -0.01022 2.07061 A17 2.04748 -0.00013 0.00000 0.00610 0.00625 2.05374 A18 2.08834 0.00393 0.00000 0.01200 0.01164 2.09998 A19 1.82789 -0.00675 0.00000 -0.03332 -0.03312 1.79477 A20 1.70912 0.00209 0.00000 0.02635 0.02602 1.73514 A21 1.59162 0.00703 0.00000 0.06251 0.06256 1.65418 A22 2.08550 0.00227 0.00000 -0.00219 -0.00201 2.08349 A23 2.09299 -0.00233 0.00000 -0.01261 -0.01253 2.08046 A24 2.00247 -0.00090 0.00000 -0.01006 -0.01172 1.99074 A25 1.76826 0.00121 0.00000 0.00280 0.00287 1.77113 A26 1.70813 0.00032 0.00000 0.01748 0.01763 1.72576 A27 1.74463 -0.00537 0.00000 -0.03809 -0.03811 1.70652 A28 2.08464 0.00026 0.00000 -0.00422 -0.00437 2.08026 A29 2.04649 0.00183 0.00000 0.01835 0.01826 2.06476 A30 2.00556 -0.00005 0.00000 -0.00485 -0.00477 2.00079 D1 0.25152 0.00036 0.00000 0.02702 0.02687 0.27839 D2 2.81103 0.00399 0.00000 0.04183 0.04175 2.85278 D3 -1.59641 -0.00089 0.00000 0.00582 0.00552 -1.59089 D4 3.00669 0.00394 0.00000 0.04674 0.04673 3.05341 D5 -0.71699 0.00757 0.00000 0.06155 0.06161 -0.65538 D6 1.15876 0.00269 0.00000 0.02555 0.02538 1.18414 D7 -0.30591 0.00084 0.00000 -0.00762 -0.00772 -0.31363 D8 -2.95056 0.00316 0.00000 0.05019 0.04999 -2.90056 D9 1.58386 -0.00017 0.00000 0.00071 0.00047 1.58433 D10 -3.05368 -0.00333 0.00000 -0.03145 -0.03148 -3.08515 D11 0.58486 -0.00101 0.00000 0.02637 0.02623 0.61110 D12 -1.16390 -0.00434 0.00000 -0.02312 -0.02329 -1.18720 D13 -0.96392 0.00129 0.00000 0.00225 0.00222 -0.96170 D14 -3.09766 0.00055 0.00000 0.00025 0.00015 -3.09751 D15 1.14127 0.00183 0.00000 0.00997 0.01002 1.15128 D16 -3.09774 0.00055 0.00000 0.00027 0.00017 -3.09757 D17 1.05170 -0.00019 0.00000 -0.00173 -0.00189 1.04981 D18 -0.99256 0.00109 0.00000 0.00799 0.00798 -0.98458 D19 1.14106 0.00183 0.00000 0.01008 0.01012 1.15118 D20 -0.99268 0.00110 0.00000 0.00808 0.00806 -0.98463 D21 -3.03694 0.00238 0.00000 0.01780 0.01792 -3.01902 D22 0.95240 -0.00230 0.00000 0.00342 0.00295 0.95535 D23 3.10618 -0.00128 0.00000 0.00042 -0.00037 3.10581 D24 -1.16679 -0.00086 0.00000 0.00278 0.00314 -1.16366 D25 3.10628 -0.00128 0.00000 0.00035 -0.00042 3.10586 D26 -1.02313 -0.00026 0.00000 -0.00265 -0.00374 -1.02687 D27 0.98709 0.00017 0.00000 -0.00029 -0.00024 0.98685 D28 -1.16668 -0.00087 0.00000 0.00273 0.00308 -1.16360 D29 0.98710 0.00016 0.00000 -0.00027 -0.00024 0.98686 D30 2.99731 0.00058 0.00000 0.00209 0.00327 3.00058 D31 1.58375 -0.00019 0.00000 0.00067 0.00043 1.58418 D32 -0.30485 0.00078 0.00000 -0.00823 -0.00832 -0.31317 D33 -2.95157 0.00320 0.00000 0.05069 0.05048 -2.90109 D34 -1.16402 -0.00435 0.00000 -0.02314 -0.02331 -1.18734 D35 -3.05261 -0.00338 0.00000 -0.03204 -0.03207 -3.08468 D36 0.58384 -0.00096 0.00000 0.02688 0.02674 0.61058 D37 -1.59578 -0.00092 0.00000 0.00555 0.00525 -1.59054 D38 0.25177 0.00034 0.00000 0.02688 0.02673 0.27850 D39 2.81036 0.00402 0.00000 0.04216 0.04209 2.85245 D40 1.15936 0.00265 0.00000 0.02528 0.02510 1.18446 D41 3.00692 0.00392 0.00000 0.04660 0.04658 3.05350 D42 -0.71769 0.00760 0.00000 0.06188 0.06194 -0.65574 Item Value Threshold Converged? Maximum Force 0.022111 0.000450 NO RMS Force 0.005066 0.000300 NO Maximum Displacement 0.190272 0.001800 NO RMS Displacement 0.047165 0.001200 NO Predicted change in Energy=-9.105769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433093 0.006972 -0.253278 2 1 0 1.836619 -0.001798 -1.250745 3 6 0 0.997973 -1.206006 0.279903 4 1 0 1.303381 -2.120763 -0.185732 5 1 0 0.849558 -1.271716 1.342252 6 6 0 0.969428 1.205564 0.265077 7 1 0 1.274185 2.130532 -0.191238 8 1 0 0.775273 1.280316 1.318120 9 6 0 -1.432981 -0.000621 0.253389 10 1 0 -1.836213 -0.011664 1.250945 11 6 0 -0.975910 1.200488 -0.264918 12 1 0 -1.285088 2.123825 0.191708 13 1 0 -0.781891 1.276448 -1.317894 14 6 0 -0.991395 -1.211116 -0.280091 15 1 0 -1.291801 -2.127614 0.185428 16 1 0 -0.843221 -1.275844 -1.342543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 C 1.394606 2.120454 0.000000 4 H 2.132755 2.430763 1.070920 0.000000 5 H 2.126329 3.051330 1.074677 1.805981 0.000000 6 C 1.385749 2.123077 2.411784 3.373308 2.703996 7 H 2.130401 2.446572 3.380939 4.251398 3.755954 8 H 2.126835 3.060938 2.703569 3.756036 2.553227 9 C 2.910524 3.598987 2.713520 3.489341 2.830422 10 H 3.598805 4.443900 3.225211 4.045910 2.968069 11 C 2.688478 3.213668 3.159787 4.028913 3.468014 12 H 3.473843 4.042770 4.038306 4.985895 4.172548 13 H 2.766068 2.914621 3.447238 4.143814 4.028789 14 C 2.713411 3.225257 2.066689 2.470295 2.454542 15 H 3.489121 4.045825 2.470091 2.621597 2.579964 16 H 2.830851 2.968697 2.455036 2.580697 3.173899 6 7 8 9 10 6 C 0.000000 7 H 1.075483 0.000000 8 H 1.073399 1.802759 0.000000 9 C 2.688232 3.473940 2.766015 0.000000 10 H 3.213286 4.042706 2.914376 1.076028 0.000000 11 C 2.016249 2.435844 2.361996 1.385720 2.123035 12 H 2.435452 2.587773 2.495075 2.130481 2.446638 13 H 2.361767 2.495248 3.061593 2.126913 3.061007 14 C 3.159491 4.038237 3.447119 1.394596 2.120489 15 H 4.028595 4.985776 4.143643 2.132756 2.430834 16 H 3.468072 4.172806 4.028971 2.126267 3.051289 11 12 13 14 15 11 C 0.000000 12 H 1.075476 0.000000 13 H 1.073393 1.802818 0.000000 14 C 2.411701 3.380929 2.703499 0.000000 15 H 3.373257 4.251449 3.756012 1.070944 0.000000 16 H 2.703905 3.755918 2.553148 1.074686 1.805943 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 -1.428709 -0.004679 -0.276791 2 1 0 -1.815785 0.004979 -1.280747 3 6 0 -0.999992 1.207385 0.263607 4 1 0 -1.295896 2.122788 -0.206871 5 1 0 -0.868909 1.272709 1.328257 6 6 0 -0.975999 -1.204236 0.248965 7 1 0 -1.275060 -2.128556 -0.212401 8 1 0 -0.799309 -1.279464 1.305045 9 6 0 1.428670 -0.002828 0.276866 10 1 0 1.815490 0.007328 1.280909 11 6 0 0.977785 -1.202981 -0.249018 12 1 0 1.277589 -2.126970 0.212513 13 1 0 0.800930 -1.278465 -1.305047 14 6 0 0.998308 1.208589 -0.263649 15 1 0 1.292850 2.124447 0.206848 16 1 0 0.867726 1.273703 -1.328383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934858 3.9657962 2.4467100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0900181713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000011 -0.002443 0.000151 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618367094 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004639222 -0.010572248 -0.000610253 2 1 -0.000135440 0.001156331 -0.000009293 3 6 0.000191984 0.009605486 -0.003284266 4 1 0.002560080 -0.002985155 -0.000307484 5 1 -0.003346094 -0.001187076 -0.001013258 6 6 -0.003493940 0.003929425 0.002567745 7 1 0.001463310 0.000080242 0.000598379 8 1 0.002634498 -0.000028226 0.001080420 9 6 0.004682668 -0.010542156 0.000599064 10 1 0.000128764 0.001153480 0.000012996 11 6 0.003573874 0.003972423 -0.002535917 12 1 -0.001500873 0.000067111 -0.000612344 13 1 -0.002667399 -0.000045516 -0.001086575 14 6 -0.000297246 0.009546648 0.003278575 15 1 -0.002545285 -0.002983431 0.000303617 16 1 0.003390322 -0.001167340 0.001018595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010572248 RMS 0.003606086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006396504 RMS 0.001699461 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06395 0.00747 0.01495 0.02005 0.02025 Eigenvalues --- 0.02383 0.03207 0.04349 0.05613 0.05757 Eigenvalues --- 0.06028 0.06158 0.06895 0.06896 0.07300 Eigenvalues --- 0.07641 0.07920 0.08054 0.08184 0.08440 Eigenvalues --- 0.09186 0.10148 0.11415 0.14584 0.14634 Eigenvalues --- 0.15090 0.16935 0.22092 0.36321 0.36323 Eigenvalues --- 0.36510 0.36514 0.36650 0.36652 0.37114 Eigenvalues --- 0.37132 0.37371 0.37718 0.39567 0.39690 Eigenvalues --- 0.48581 0.49794 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 A21 1 0.58398 -0.56509 -0.14549 -0.14547 0.12502 A15 A6 A25 R3 R11 1 0.12479 -0.11201 -0.11199 0.10470 0.10469 RFO step: Lambda0=7.042611443D-05 Lambda=-2.16047412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02308882 RMS(Int)= 0.00029347 Iteration 2 RMS(Cart)= 0.00025777 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00005 0.00000 -0.00005 -0.00005 2.03336 R2 2.63542 -0.00640 0.00000 -0.01049 -0.01044 2.62499 R3 2.61869 0.00382 0.00000 0.00736 0.00731 2.62600 R4 2.02375 0.00341 0.00000 0.00919 0.00919 2.03294 R5 2.03084 -0.00047 0.00000 -0.00115 -0.00115 2.02970 R6 3.90548 -0.00479 0.00000 -0.11406 -0.11407 3.79141 R7 2.03237 0.00023 0.00000 0.00092 0.00092 2.03329 R8 2.02843 0.00058 0.00000 0.00207 0.00207 2.03050 R9 3.81016 -0.00008 0.00000 -0.00902 -0.00901 3.80115 R10 2.03340 -0.00005 0.00000 -0.00004 -0.00004 2.03336 R11 2.61863 0.00384 0.00000 0.00740 0.00734 2.62598 R12 2.63540 -0.00639 0.00000 -0.01047 -0.01042 2.62499 R13 2.03236 0.00023 0.00000 0.00093 0.00093 2.03328 R14 2.02842 0.00058 0.00000 0.00207 0.00207 2.03049 R15 2.02379 0.00340 0.00000 0.00916 0.00916 2.03295 R16 2.03086 -0.00047 0.00000 -0.00116 -0.00116 2.02970 A1 2.05366 0.00065 0.00000 0.00931 0.00932 2.06298 A2 2.07062 -0.00105 0.00000 -0.00810 -0.00817 2.06246 A3 2.10005 0.00080 0.00000 0.00202 0.00203 2.10208 A4 2.08028 -0.00014 0.00000 -0.00312 -0.00338 2.07689 A5 2.06485 0.00099 0.00000 0.01156 0.01163 2.07648 A6 1.77102 0.00075 0.00000 0.00817 0.00817 1.77919 A7 2.00090 -0.00041 0.00000 -0.01160 -0.01142 1.98948 A8 1.72601 0.00081 0.00000 0.02274 0.02278 1.74878 A9 1.70597 -0.00247 0.00000 -0.02614 -0.02614 1.67983 A10 2.08331 0.00019 0.00000 -0.00625 -0.00620 2.07710 A11 2.08028 -0.00081 0.00000 -0.00760 -0.00759 2.07269 A12 1.79499 -0.00198 0.00000 -0.01751 -0.01750 1.77749 A13 1.99062 -0.00037 0.00000 -0.00556 -0.00630 1.98432 A14 1.73558 0.00122 0.00000 0.02243 0.02233 1.75791 A15 1.65443 0.00278 0.00000 0.03382 0.03381 1.68824 A16 2.07061 -0.00105 0.00000 -0.00810 -0.00816 2.06244 A17 2.05374 0.00064 0.00000 0.00924 0.00925 2.06299 A18 2.09998 0.00080 0.00000 0.00209 0.00209 2.10207 A19 1.79477 -0.00196 0.00000 -0.01728 -0.01728 1.77749 A20 1.73514 0.00124 0.00000 0.02279 0.02269 1.75783 A21 1.65418 0.00280 0.00000 0.03407 0.03407 1.68825 A22 2.08349 0.00018 0.00000 -0.00640 -0.00636 2.07714 A23 2.08046 -0.00083 0.00000 -0.00778 -0.00778 2.07268 A24 1.99074 -0.00037 0.00000 -0.00564 -0.00640 1.98434 A25 1.77113 0.00073 0.00000 0.00802 0.00802 1.77915 A26 1.72576 0.00084 0.00000 0.02293 0.02297 1.74873 A27 1.70652 -0.00250 0.00000 -0.02660 -0.02661 1.67991 A28 2.08026 -0.00014 0.00000 -0.00308 -0.00335 2.07691 A29 2.06476 0.00100 0.00000 0.01165 0.01172 2.07647 A30 2.00079 -0.00040 0.00000 -0.01149 -0.01131 1.98948 D1 0.27839 0.00082 0.00000 0.03425 0.03419 0.31258 D2 2.85278 0.00153 0.00000 0.02465 0.02460 2.87739 D3 -1.59089 -0.00060 0.00000 0.00269 0.00261 -1.58828 D4 3.05341 0.00178 0.00000 0.04224 0.04221 3.09563 D5 -0.65538 0.00250 0.00000 0.03264 0.03263 -0.62275 D6 1.18414 0.00037 0.00000 0.01068 0.01063 1.19477 D7 -0.31363 -0.00024 0.00000 -0.00726 -0.00727 -0.32090 D8 -2.90056 0.00183 0.00000 0.03269 0.03258 -2.86799 D9 1.58433 0.00002 0.00000 0.00577 0.00570 1.59003 D10 -3.08515 -0.00157 0.00000 -0.01894 -0.01890 -3.10405 D11 0.61110 0.00050 0.00000 0.02101 0.02095 0.63204 D12 -1.18720 -0.00131 0.00000 -0.00591 -0.00593 -1.19312 D13 -0.96170 0.00030 0.00000 0.00046 0.00053 -0.96117 D14 -3.09751 -0.00007 0.00000 -0.00655 -0.00665 -3.10415 D15 1.15128 0.00077 0.00000 0.00655 0.00663 1.15792 D16 -3.09757 -0.00007 0.00000 -0.00650 -0.00660 -3.10417 D17 1.04981 -0.00043 0.00000 -0.01351 -0.01377 1.03604 D18 -0.98458 0.00040 0.00000 -0.00041 -0.00049 -0.98508 D19 1.15118 0.00077 0.00000 0.00665 0.00673 1.15791 D20 -0.98463 0.00041 0.00000 -0.00036 -0.00045 -0.98507 D21 -3.01902 0.00124 0.00000 0.01275 0.01284 -3.00619 D22 0.95535 -0.00041 0.00000 0.00374 0.00368 0.95903 D23 3.10581 -0.00043 0.00000 -0.00051 -0.00078 3.10503 D24 -1.16366 0.00003 0.00000 0.00520 0.00540 -1.15826 D25 3.10586 -0.00043 0.00000 -0.00057 -0.00084 3.10502 D26 -1.02687 -0.00044 0.00000 -0.00482 -0.00530 -1.03216 D27 0.98685 0.00002 0.00000 0.00088 0.00089 0.98774 D28 -1.16360 0.00003 0.00000 0.00513 0.00533 -1.15827 D29 0.98686 0.00001 0.00000 0.00088 0.00087 0.98773 D30 3.00058 0.00047 0.00000 0.00659 0.00706 3.00763 D31 1.58418 0.00002 0.00000 0.00582 0.00575 1.58993 D32 -0.31317 -0.00027 0.00000 -0.00775 -0.00775 -0.32092 D33 -2.90109 0.00185 0.00000 0.03311 0.03300 -2.86809 D34 -1.18734 -0.00131 0.00000 -0.00583 -0.00586 -1.19319 D35 -3.08468 -0.00159 0.00000 -0.01940 -0.01935 -3.10404 D36 0.61058 0.00053 0.00000 0.02146 0.02139 0.63198 D37 -1.59054 -0.00062 0.00000 0.00243 0.00235 -1.58819 D38 0.27850 0.00082 0.00000 0.03414 0.03408 0.31258 D39 2.85245 0.00155 0.00000 0.02501 0.02496 2.87740 D40 1.18446 0.00035 0.00000 0.01041 0.01036 1.19482 D41 3.05350 0.00178 0.00000 0.04212 0.04209 3.09559 D42 -0.65574 0.00252 0.00000 0.03298 0.03297 -0.62277 Item Value Threshold Converged? Maximum Force 0.006397 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.100524 0.001800 NO RMS Displacement 0.023072 0.001200 NO Predicted change in Energy=-1.082686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411799 0.003147 -0.259155 2 1 0 1.815478 0.004058 -1.256569 3 6 0 0.969633 -1.203159 0.268923 4 1 0 1.296137 -2.122140 -0.185151 5 1 0 0.796755 -1.275948 1.326487 6 6 0 0.965956 1.208584 0.269219 7 1 0 1.295968 2.128995 -0.179837 8 1 0 0.802223 1.279491 1.328794 9 6 0 -1.411666 -0.004333 0.259219 10 1 0 -1.815251 -0.005716 1.256669 11 6 0 -0.972188 1.203516 -0.268954 12 1 0 -1.306969 2.122112 0.180274 13 1 0 -0.808837 1.275447 -1.328515 14 6 0 -0.963198 -1.208198 -0.269117 15 1 0 -1.284804 -2.128982 0.184809 16 1 0 -0.790026 -1.279871 -1.326712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.389083 2.121309 0.000000 4 H 2.129718 2.436877 1.075786 0.000000 5 H 2.128056 3.057514 1.074070 1.802907 0.000000 6 C 1.389617 2.121462 2.411746 3.377750 2.705429 7 H 2.130478 2.438155 3.378036 4.251138 3.756576 8 H 2.126552 3.055735 2.704608 3.755939 2.555446 9 C 2.870665 3.565409 2.666057 3.466232 2.762822 10 H 3.565341 4.415728 3.188274 4.029744 2.905329 11 C 2.669152 3.191420 3.138800 4.026451 3.438362 12 H 3.474883 4.037369 4.030906 4.992332 4.157676 13 H 2.773716 2.916956 3.443581 4.157138 4.017036 14 C 2.666095 3.188364 2.006327 2.438634 2.376547 15 H 3.466229 4.029786 2.438587 2.607331 2.522693 16 H 2.762941 2.905519 2.376622 2.522826 3.091497 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074493 1.800391 0.000000 9 C 2.669148 3.474929 2.773716 0.000000 10 H 3.191347 4.037353 2.916870 1.076007 0.000000 11 C 2.011481 2.451322 2.388955 1.389606 2.121444 12 H 2.451251 2.627738 2.545152 2.130484 2.438161 13 H 2.388956 2.545232 3.107543 2.126532 3.055720 14 C 3.138833 4.030962 3.443636 1.389084 2.121316 15 H 4.026461 4.992365 4.157171 2.129733 2.436907 16 H 3.438441 4.157771 4.017127 2.128054 3.057518 11 12 13 14 15 11 C 0.000000 12 H 1.075967 0.000000 13 H 1.074489 1.800395 0.000000 14 C 2.411731 3.378032 2.704560 0.000000 15 H 3.377746 4.251154 3.755906 1.075789 0.000000 16 H 2.705411 3.756558 2.555388 1.074073 1.802912 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 -1.408518 0.000772 -0.276174 2 1 0 -1.800148 0.001101 -1.278380 3 6 0 -0.969327 1.205768 0.257351 4 1 0 -1.287727 2.125715 -0.200507 5 1 0 -0.809002 1.277966 1.316930 6 6 0 -0.972497 -1.205976 0.257380 7 1 0 -1.299683 -2.125404 -0.195739 8 1 0 -0.821748 -1.277448 1.318843 9 6 0 1.408504 0.000188 0.276191 10 1 0 1.800041 0.000331 1.278433 11 6 0 0.971998 -1.206359 -0.257395 12 1 0 1.298734 -2.125944 0.195717 13 1 0 0.821226 -1.277726 -1.318857 14 6 0 0.969854 1.205371 -0.257356 15 1 0 1.288577 2.125195 0.200531 16 1 0 0.809644 1.277635 -1.316952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927640 4.0662646 2.4842605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1309991930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 -0.001403 0.000433 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619267277 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 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 0.000998792 0.000235898 -0.000119389 2 1 0.000027491 -0.000070726 0.000131110 3 6 0.000190424 0.000012105 -0.000059552 4 1 0.000621983 -0.000152978 0.000404907 5 1 0.000890461 -0.000108422 0.000200862 6 6 0.000558514 0.000055616 0.000372762 7 1 0.000005520 0.000001981 -0.000181291 8 1 -0.000175905 0.000031608 -0.000105019 9 6 -0.001003074 0.000225738 0.000123196 10 1 -0.000029089 -0.000072873 -0.000131136 11 6 -0.000549721 0.000060232 -0.000374394 12 1 -0.000010957 0.000003139 0.000180881 13 1 0.000174568 0.000034996 0.000101773 14 6 -0.000189665 0.000009326 0.000059803 15 1 -0.000623509 -0.000152573 -0.000406401 16 1 -0.000885833 -0.000113070 -0.000198112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003074 RMS 0.000357934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373186 RMS 0.000345153 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06347 0.00753 0.01506 0.02016 0.02047 Eigenvalues --- 0.02425 0.03193 0.04332 0.05417 0.05720 Eigenvalues --- 0.06130 0.06391 0.06928 0.06949 0.07415 Eigenvalues --- 0.07781 0.07965 0.07993 0.08306 0.08721 Eigenvalues --- 0.09210 0.10504 0.11432 0.14687 0.14694 Eigenvalues --- 0.15140 0.16921 0.22075 0.36322 0.36324 Eigenvalues --- 0.36510 0.36515 0.36649 0.36651 0.37119 Eigenvalues --- 0.37132 0.37315 0.37774 0.39567 0.39682 Eigenvalues --- 0.48520 0.49741 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 A21 1 -0.57229 0.56996 -0.14639 -0.14635 0.12771 A15 A6 A25 D5 D42 1 0.12748 -0.11127 -0.11125 0.10848 0.10845 RFO step: Lambda0=2.033799830D-06 Lambda=-1.11603859D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594268 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00011 0.00000 -0.00030 -0.00030 2.03306 R2 2.62499 0.00040 0.00000 0.00132 0.00132 2.62630 R3 2.62600 0.00022 0.00000 -0.00109 -0.00109 2.62491 R4 2.03294 0.00015 0.00000 0.00033 0.00033 2.03327 R5 2.02970 0.00006 0.00000 0.00015 0.00015 2.02985 R6 3.79141 0.00237 0.00000 0.02544 0.02544 3.81685 R7 2.03329 0.00008 0.00000 0.00011 0.00011 2.03340 R8 2.03050 -0.00007 0.00000 -0.00034 -0.00034 2.03016 R9 3.80115 0.00080 0.00000 0.02039 0.02039 3.82153 R10 2.03336 -0.00011 0.00000 -0.00030 -0.00030 2.03306 R11 2.62598 0.00023 0.00000 -0.00107 -0.00107 2.62490 R12 2.62499 0.00040 0.00000 0.00132 0.00132 2.62630 R13 2.03328 0.00008 0.00000 0.00012 0.00012 2.03340 R14 2.03049 -0.00007 0.00000 -0.00034 -0.00034 2.03015 R15 2.03295 0.00015 0.00000 0.00032 0.00032 2.03327 R16 2.02970 0.00006 0.00000 0.00015 0.00015 2.02985 A1 2.06298 0.00001 0.00000 -0.00053 -0.00053 2.06245 A2 2.06246 0.00007 0.00000 0.00090 0.00090 2.06335 A3 2.10208 -0.00012 0.00000 0.00072 0.00072 2.10280 A4 2.07689 -0.00013 0.00000 0.00017 0.00017 2.07706 A5 2.07648 -0.00015 0.00000 -0.00230 -0.00231 2.07418 A6 1.77919 -0.00007 0.00000 -0.00185 -0.00185 1.77734 A7 1.98948 -0.00020 0.00000 -0.00216 -0.00219 1.98729 A8 1.74878 0.00053 0.00000 0.00523 0.00523 1.75401 A9 1.67983 0.00044 0.00000 0.00458 0.00458 1.68441 A10 2.07710 -0.00012 0.00000 0.00050 0.00050 2.07760 A11 2.07269 0.00007 0.00000 0.00183 0.00183 2.07451 A12 1.77749 0.00027 0.00000 0.00004 0.00003 1.77752 A13 1.98432 0.00008 0.00000 0.00171 0.00170 1.98602 A14 1.75791 -0.00010 0.00000 -0.00183 -0.00183 1.75608 A15 1.68824 -0.00022 0.00000 -0.00547 -0.00546 1.68278 A16 2.06244 0.00007 0.00000 0.00091 0.00091 2.06335 A17 2.06299 0.00001 0.00000 -0.00053 -0.00053 2.06246 A18 2.10207 -0.00012 0.00000 0.00072 0.00072 2.10279 A19 1.77749 0.00026 0.00000 0.00003 0.00003 1.77752 A20 1.75783 -0.00010 0.00000 -0.00178 -0.00178 1.75604 A21 1.68825 -0.00022 0.00000 -0.00546 -0.00546 1.68279 A22 2.07714 -0.00012 0.00000 0.00048 0.00048 2.07762 A23 2.07268 0.00007 0.00000 0.00184 0.00183 2.07451 A24 1.98434 0.00007 0.00000 0.00169 0.00168 1.98602 A25 1.77915 -0.00007 0.00000 -0.00184 -0.00183 1.77732 A26 1.74873 0.00053 0.00000 0.00524 0.00524 1.75397 A27 1.67991 0.00044 0.00000 0.00454 0.00454 1.68445 A28 2.07691 -0.00013 0.00000 0.00017 0.00016 2.07708 A29 2.07647 -0.00015 0.00000 -0.00230 -0.00230 2.07417 A30 1.98948 -0.00020 0.00000 -0.00216 -0.00218 1.98730 D1 0.31258 0.00041 0.00000 0.00347 0.00346 0.31604 D2 2.87739 -0.00056 0.00000 -0.00525 -0.00525 2.87214 D3 -1.58828 -0.00013 0.00000 -0.00174 -0.00174 -1.59002 D4 3.09563 0.00033 0.00000 0.00703 0.00703 3.10266 D5 -0.62275 -0.00064 0.00000 -0.00168 -0.00168 -0.62443 D6 1.19477 -0.00021 0.00000 0.00183 0.00182 1.19659 D7 -0.32090 -0.00003 0.00000 0.00419 0.00419 -0.31670 D8 -2.86799 -0.00010 0.00000 -0.00366 -0.00366 -2.87165 D9 1.59003 -0.00003 0.00000 0.00220 0.00220 1.59223 D10 -3.10405 0.00007 0.00000 0.00091 0.00091 -3.10314 D11 0.63204 -0.00001 0.00000 -0.00694 -0.00695 0.62510 D12 -1.19312 0.00007 0.00000 -0.00108 -0.00109 -1.19421 D13 -0.96117 -0.00001 0.00000 -0.00088 -0.00088 -0.96206 D14 -3.10415 -0.00004 0.00000 -0.00235 -0.00234 -3.10650 D15 1.15792 -0.00005 0.00000 -0.00235 -0.00235 1.15556 D16 -3.10417 -0.00004 0.00000 -0.00234 -0.00234 -3.10651 D17 1.03604 -0.00007 0.00000 -0.00381 -0.00380 1.03224 D18 -0.98508 -0.00008 0.00000 -0.00381 -0.00381 -0.98889 D19 1.15791 -0.00005 0.00000 -0.00235 -0.00235 1.15556 D20 -0.98507 -0.00008 0.00000 -0.00381 -0.00381 -0.98888 D21 -3.00619 -0.00009 0.00000 -0.00381 -0.00382 -3.01001 D22 0.95903 0.00009 0.00000 -0.00100 -0.00100 0.95802 D23 3.10503 0.00001 0.00000 -0.00113 -0.00114 3.10389 D24 -1.15826 0.00001 0.00000 -0.00122 -0.00122 -1.15948 D25 3.10502 0.00001 0.00000 -0.00113 -0.00113 3.10389 D26 -1.03216 -0.00006 0.00000 -0.00126 -0.00126 -1.03343 D27 0.98774 -0.00006 0.00000 -0.00135 -0.00135 0.98639 D28 -1.15827 0.00001 0.00000 -0.00122 -0.00121 -1.15948 D29 0.98773 -0.00006 0.00000 -0.00134 -0.00135 0.98639 D30 3.00763 -0.00006 0.00000 -0.00143 -0.00143 3.00620 D31 1.58993 -0.00002 0.00000 0.00224 0.00224 1.59216 D32 -0.32092 -0.00003 0.00000 0.00419 0.00419 -0.31673 D33 -2.86809 -0.00010 0.00000 -0.00361 -0.00362 -2.87170 D34 -1.19319 0.00007 0.00000 -0.00106 -0.00106 -1.19425 D35 -3.10404 0.00006 0.00000 0.00089 0.00089 -3.10314 D36 0.63198 -0.00001 0.00000 -0.00691 -0.00691 0.62506 D37 -1.58819 -0.00013 0.00000 -0.00178 -0.00178 -1.58997 D38 0.31258 0.00041 0.00000 0.00346 0.00346 0.31604 D39 2.87740 -0.00056 0.00000 -0.00525 -0.00525 2.87216 D40 1.19482 -0.00021 0.00000 0.00181 0.00181 1.19662 D41 3.09559 0.00033 0.00000 0.00705 0.00704 3.10263 D42 -0.62277 -0.00064 0.00000 -0.00166 -0.00166 -0.62443 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.021328 0.001800 NO RMS Displacement 0.005943 0.001200 NO Predicted change in Energy=-5.486056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416318 0.003334 -0.258949 2 1 0 1.820567 0.003124 -1.255959 3 6 0 0.976107 -1.203760 0.270792 4 1 0 1.307417 -2.122993 -0.179688 5 1 0 0.807962 -1.274467 1.329341 6 6 0 0.971549 1.208582 0.269251 7 1 0 1.299273 2.129024 -0.181554 8 1 0 0.803590 1.280266 1.327929 9 6 0 -1.416187 -0.004160 0.259009 10 1 0 -1.820372 -0.006676 1.256042 11 6 0 -0.977771 1.203499 -0.268985 12 1 0 -1.310298 2.122132 0.181987 13 1 0 -0.810205 1.276243 -1.327652 14 6 0 -0.969659 -1.208825 -0.270978 15 1 0 -1.296090 -2.129877 0.179347 16 1 0 -0.801190 -1.278444 -1.329549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389780 2.121474 0.000000 4 H 2.130589 2.437633 1.075959 0.000000 5 H 2.127331 3.056367 1.074150 1.801838 0.000000 6 C 1.389042 2.121374 2.412347 3.378423 2.704825 7 H 2.130316 2.438348 3.378831 4.252025 3.756053 8 H 2.127010 3.056438 2.705122 3.756185 2.554737 9 C 2.879483 3.573759 2.676238 3.478495 2.775991 10 H 3.573718 4.423424 3.197503 4.040196 2.919042 11 C 2.678089 3.200893 3.147046 4.036782 3.447289 12 H 3.481115 4.044774 4.036966 5.000432 4.164172 13 H 2.778458 2.923514 3.449109 4.166167 4.022959 14 C 2.676259 3.197557 2.019789 2.455425 2.392753 15 H 3.478485 4.040217 2.455389 2.628156 2.545830 16 H 2.776056 2.919152 2.392792 2.545912 3.107906 6 7 8 9 10 6 C 0.000000 7 H 1.076030 0.000000 8 H 1.074313 1.801286 0.000000 9 C 2.678083 3.481133 2.778444 0.000000 10 H 3.200848 4.044759 2.923451 1.075847 0.000000 11 C 2.022269 2.459506 2.393591 1.389038 2.121369 12 H 2.459474 2.634781 2.547635 2.130320 2.438359 13 H 2.393601 2.547680 3.107485 2.127002 3.056435 14 C 3.147061 4.036989 3.449129 1.389781 2.121477 15 H 4.036778 5.000440 4.166171 2.130597 2.437648 16 H 3.447327 4.164214 4.022997 2.127331 3.056371 11 12 13 14 15 11 C 0.000000 12 H 1.076028 0.000000 13 H 1.074312 1.801286 0.000000 14 C 2.412338 3.378829 2.705097 0.000000 15 H 3.378421 4.252034 3.756167 1.075959 0.000000 16 H 2.704814 3.756042 2.554704 1.074151 1.801841 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 -1.412628 0.000298 -0.278113 2 1 0 -1.803347 0.001691 -1.280502 3 6 0 -0.976375 1.206152 0.257692 4 1 0 -1.299081 2.126317 -0.197111 5 1 0 -0.822379 1.276307 1.318429 6 6 0 -0.978295 -1.206193 0.255901 7 1 0 -1.302368 -2.125706 -0.199417 8 1 0 -0.824872 -1.278429 1.316745 9 6 0 1.412619 0.000108 0.278126 10 1 0 1.803281 0.001442 1.280537 11 6 0 0.978136 -1.206315 -0.255909 12 1 0 1.302054 -2.125883 0.199403 13 1 0 0.824715 -1.278509 -1.316755 14 6 0 0.976551 1.206022 -0.257699 15 1 0 1.299339 2.126149 0.197122 16 1 0 0.822610 1.276194 -1.318443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902776 4.0322157 2.4712822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7384993413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000736 -0.000071 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321757 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0017 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 -0.000147932 -0.000067332 0.000072703 2 1 0.000031507 0.000041108 0.000014014 3 6 -0.000298958 0.000226588 -0.000375515 4 1 0.000103474 -0.000014045 0.000071908 5 1 0.000008512 -0.000077933 0.000062017 6 6 0.000339355 -0.000044561 0.000153160 7 1 -0.000096001 -0.000045914 -0.000083496 8 1 -0.000089021 -0.000019139 -0.000061109 9 6 0.000147064 -0.000069099 -0.000072257 10 1 -0.000032720 0.000040447 -0.000014502 11 6 -0.000335864 -0.000043651 -0.000154049 12 1 0.000094033 -0.000044799 0.000083874 13 1 0.000089002 -0.000017941 0.000060174 14 6 0.000299560 0.000227765 0.000376592 15 1 -0.000105621 -0.000013531 -0.000072662 16 1 -0.000006391 -0.000077963 -0.000060852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376592 RMS 0.000146196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215329 RMS 0.000054955 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06580 0.00808 0.01567 0.02016 0.02017 Eigenvalues --- 0.02442 0.03193 0.04332 0.05125 0.05744 Eigenvalues --- 0.06119 0.06316 0.06927 0.06955 0.07429 Eigenvalues --- 0.07730 0.07935 0.08007 0.08308 0.08638 Eigenvalues --- 0.09208 0.10826 0.11431 0.14656 0.14705 Eigenvalues --- 0.15136 0.16918 0.22074 0.36322 0.36324 Eigenvalues --- 0.36510 0.36514 0.36650 0.36652 0.37119 Eigenvalues --- 0.37132 0.37327 0.37793 0.39567 0.39681 Eigenvalues --- 0.48530 0.49773 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 A21 1 -0.58834 0.54218 -0.14284 -0.14280 0.13276 A15 A25 A6 R3 R11 1 0.13254 -0.10725 -0.10722 0.10635 0.10630 RFO step: Lambda0=8.911286920D-07 Lambda=-1.88052421D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102278 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62630 -0.00016 0.00000 -0.00110 -0.00110 2.62520 R3 2.62491 -0.00012 0.00000 0.00033 0.00033 2.62524 R4 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 R5 2.02985 0.00006 0.00000 0.00015 0.00015 2.03000 R6 3.81685 -0.00022 0.00000 0.00115 0.00115 3.81800 R7 2.03340 -0.00003 0.00000 -0.00008 -0.00008 2.03332 R8 2.03016 -0.00005 0.00000 -0.00008 -0.00008 2.03008 R9 3.82153 0.00003 0.00000 -0.00385 -0.00385 3.81768 R10 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R11 2.62490 -0.00012 0.00000 0.00033 0.00033 2.62523 R12 2.62630 -0.00016 0.00000 -0.00110 -0.00110 2.62520 R13 2.03340 -0.00003 0.00000 -0.00008 -0.00008 2.03332 R14 2.03015 -0.00005 0.00000 -0.00008 -0.00008 2.03008 R15 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 R16 2.02985 0.00006 0.00000 0.00015 0.00015 2.03000 A1 2.06245 0.00004 0.00000 0.00033 0.00033 2.06278 A2 2.06335 -0.00003 0.00000 -0.00035 -0.00035 2.06301 A3 2.10280 -0.00001 0.00000 0.00010 0.00010 2.10290 A4 2.07706 -0.00001 0.00000 0.00008 0.00008 2.07715 A5 2.07418 0.00000 0.00000 0.00028 0.00028 2.07446 A6 1.77734 0.00005 0.00000 -0.00003 -0.00003 1.77731 A7 1.98729 -0.00004 0.00000 -0.00063 -0.00063 1.98666 A8 1.75401 0.00006 0.00000 0.00121 0.00121 1.75522 A9 1.68441 -0.00003 0.00000 -0.00075 -0.00075 1.68366 A10 2.07760 -0.00001 0.00000 -0.00046 -0.00046 2.07714 A11 2.07451 0.00004 0.00000 0.00023 0.00023 2.07474 A12 1.77752 -0.00003 0.00000 0.00011 0.00011 1.77764 A13 1.98602 0.00003 0.00000 0.00029 0.00029 1.98631 A14 1.75608 -0.00004 0.00000 -0.00078 -0.00078 1.75530 A15 1.68278 -0.00006 0.00000 0.00059 0.00059 1.68337 A16 2.06335 -0.00003 0.00000 -0.00034 -0.00034 2.06301 A17 2.06246 0.00004 0.00000 0.00032 0.00032 2.06278 A18 2.10279 -0.00001 0.00000 0.00010 0.00010 2.10289 A19 1.77752 -0.00003 0.00000 0.00011 0.00011 1.77763 A20 1.75604 -0.00004 0.00000 -0.00076 -0.00076 1.75529 A21 1.68279 -0.00006 0.00000 0.00059 0.00059 1.68338 A22 2.07762 -0.00001 0.00000 -0.00047 -0.00047 2.07715 A23 2.07451 0.00004 0.00000 0.00023 0.00023 2.07474 A24 1.98602 0.00003 0.00000 0.00029 0.00029 1.98631 A25 1.77732 0.00005 0.00000 -0.00001 -0.00001 1.77731 A26 1.75397 0.00007 0.00000 0.00124 0.00124 1.75521 A27 1.68445 -0.00003 0.00000 -0.00077 -0.00077 1.68368 A28 2.07708 -0.00001 0.00000 0.00008 0.00008 2.07715 A29 2.07417 0.00000 0.00000 0.00028 0.00028 2.07446 A30 1.98730 -0.00004 0.00000 -0.00063 -0.00063 1.98667 D1 0.31604 0.00007 0.00000 0.00024 0.00024 0.31628 D2 2.87214 -0.00003 0.00000 -0.00045 -0.00045 2.87169 D3 -1.59002 -0.00003 0.00000 -0.00126 -0.00126 -1.59128 D4 3.10266 0.00008 0.00000 0.00042 0.00042 3.10308 D5 -0.62443 -0.00002 0.00000 -0.00026 -0.00026 -0.62469 D6 1.19659 -0.00003 0.00000 -0.00107 -0.00107 1.19552 D7 -0.31670 0.00009 0.00000 0.00057 0.00057 -0.31613 D8 -2.87165 -0.00004 0.00000 0.00036 0.00036 -2.87129 D9 1.59223 0.00003 0.00000 -0.00050 -0.00050 1.59173 D10 -3.10314 0.00007 0.00000 0.00025 0.00025 -3.10289 D11 0.62510 -0.00006 0.00000 0.00004 0.00004 0.62514 D12 -1.19421 0.00001 0.00000 -0.00082 -0.00082 -1.19503 D13 -0.96206 0.00004 0.00000 0.00157 0.00157 -0.96049 D14 -3.10650 0.00001 0.00000 0.00104 0.00104 -3.10546 D15 1.15556 0.00004 0.00000 0.00163 0.00163 1.15719 D16 -3.10651 0.00001 0.00000 0.00104 0.00104 -3.10546 D17 1.03224 -0.00002 0.00000 0.00051 0.00051 1.03275 D18 -0.98889 0.00001 0.00000 0.00110 0.00110 -0.98779 D19 1.15556 0.00004 0.00000 0.00163 0.00163 1.15719 D20 -0.98888 0.00001 0.00000 0.00109 0.00109 -0.98779 D21 -3.01001 0.00004 0.00000 0.00168 0.00168 -3.00833 D22 0.95802 0.00004 0.00000 0.00128 0.00128 0.95930 D23 3.10389 0.00000 0.00000 0.00053 0.00053 3.10442 D24 -1.15948 0.00002 0.00000 0.00082 0.00082 -1.15866 D25 3.10389 0.00001 0.00000 0.00053 0.00053 3.10442 D26 -1.03343 -0.00003 0.00000 -0.00022 -0.00022 -1.03365 D27 0.98639 -0.00001 0.00000 0.00007 0.00007 0.98646 D28 -1.15948 0.00002 0.00000 0.00082 0.00082 -1.15866 D29 0.98639 -0.00001 0.00000 0.00007 0.00007 0.98646 D30 3.00620 0.00000 0.00000 0.00036 0.00036 3.00656 D31 1.59216 0.00003 0.00000 -0.00047 -0.00047 1.59169 D32 -0.31673 0.00009 0.00000 0.00058 0.00058 -0.31615 D33 -2.87170 -0.00004 0.00000 0.00039 0.00039 -2.87132 D34 -1.19425 0.00001 0.00000 -0.00080 -0.00080 -1.19505 D35 -3.10314 0.00007 0.00000 0.00025 0.00025 -3.10289 D36 0.62506 -0.00006 0.00000 0.00006 0.00006 0.62513 D37 -1.58997 -0.00003 0.00000 -0.00128 -0.00128 -1.59125 D38 0.31604 0.00007 0.00000 0.00025 0.00025 0.31629 D39 2.87216 -0.00003 0.00000 -0.00045 -0.00045 2.87171 D40 1.19662 -0.00003 0.00000 -0.00109 -0.00109 1.19554 D41 3.10263 0.00008 0.00000 0.00044 0.00044 3.10307 D42 -0.62443 -0.00002 0.00000 -0.00026 -0.00026 -0.62469 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003039 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-4.947548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415928 0.003402 -0.258939 2 1 0 1.820467 0.004175 -1.255834 3 6 0 0.976634 -1.203682 0.270057 4 1 0 1.308831 -2.122579 -0.180470 5 1 0 0.808596 -1.275295 1.328642 6 6 0 0.970371 1.208368 0.269695 7 1 0 1.297665 2.128850 -0.181238 8 1 0 0.802267 1.279848 1.328322 9 6 0 -1.415799 -0.004087 0.258992 10 1 0 -1.820307 -0.005626 1.255900 11 6 0 -0.976587 1.203298 -0.269428 12 1 0 -1.308703 2.121968 0.181672 13 1 0 -0.808872 1.275848 -1.328044 14 6 0 -0.970176 -1.208747 -0.270235 15 1 0 -1.297522 -2.129463 0.180128 16 1 0 -0.801783 -1.279276 -1.328836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389197 2.121159 0.000000 4 H 2.130122 2.437470 1.075965 0.000000 5 H 2.127047 3.056214 1.074228 1.801539 0.000000 6 C 1.389215 2.121316 2.412058 3.378225 2.704833 7 H 2.130153 2.437688 3.378238 4.251443 3.755946 8 H 2.127273 3.056458 2.705226 3.756270 2.555151 9 C 2.878713 3.573260 2.676356 3.479187 2.776338 10 H 3.573238 4.423136 3.198453 4.041800 2.920356 11 C 2.676563 3.199125 3.146374 4.036397 3.447336 12 H 3.479379 4.042670 4.036152 4.999881 4.164120 13 H 2.777020 2.921607 3.448191 4.165440 4.022749 14 C 2.676364 3.198479 2.020398 2.457034 2.392669 15 H 3.479181 4.041813 2.457019 2.631189 2.546452 16 H 2.776362 2.920406 2.392685 2.546487 3.107334 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074271 1.801387 0.000000 9 C 2.676560 3.479384 2.777008 0.000000 10 H 3.199104 4.042660 2.921571 1.075850 0.000000 11 C 2.020229 2.456959 2.392276 1.389214 2.121316 12 H 2.456948 2.631522 2.545617 2.130155 2.437695 13 H 2.392285 2.545638 3.106777 2.127270 3.056459 14 C 3.146377 4.036158 3.448194 1.389196 2.121158 15 H 4.036394 4.999881 4.165437 2.130124 2.437473 16 H 3.447347 4.164130 4.022757 2.127045 3.056212 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074272 1.801387 0.000000 14 C 2.412053 3.378237 2.705215 0.000000 15 H 3.378223 4.251446 3.756262 1.075965 0.000000 16 H 2.704824 3.755937 2.555133 1.074228 1.801540 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 -1.412273 0.000143 -0.277911 2 1 0 -1.803418 0.000531 -1.280138 3 6 0 -0.976918 1.206012 0.257077 4 1 0 -1.300619 2.125826 -0.197744 5 1 0 -0.822891 1.277084 1.317827 6 6 0 -0.977026 -1.206045 0.256492 7 1 0 -1.300679 -2.125617 -0.198903 8 1 0 -0.823311 -1.278067 1.317267 9 6 0 1.412270 0.000097 0.277917 10 1 0 1.803386 0.000474 1.280155 11 6 0 0.976988 -1.206074 -0.256495 12 1 0 1.300601 -2.125661 0.198899 13 1 0 0.823282 -1.278083 -1.317272 14 6 0 0.976963 1.205979 -0.257080 15 1 0 1.300677 2.125785 0.197746 16 1 0 0.822957 1.277051 -1.317834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913143 4.0343792 2.4722626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7751682839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000053 -0.000026 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322310 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0017 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 0.000035400 -0.000023112 -0.000029053 2 1 0.000021039 0.000018486 0.000009561 3 6 0.000028767 -0.000023072 -0.000029275 4 1 -0.000001958 -0.000019874 -0.000004375 5 1 -0.000028846 -0.000032656 0.000004292 6 6 -0.000003751 0.000094053 0.000016397 7 1 -0.000001189 0.000002168 -0.000016266 8 1 -0.000003959 -0.000015977 -0.000016983 9 6 -0.000035348 -0.000024034 0.000029644 10 1 -0.000021822 0.000018664 -0.000009847 11 6 0.000003742 0.000095125 -0.000016921 12 1 0.000000670 0.000002131 0.000016398 13 1 0.000004233 -0.000015768 0.000017165 14 6 -0.000027887 -0.000023470 0.000029327 15 1 0.000001142 -0.000019824 0.000004153 16 1 0.000029767 -0.000032840 -0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095125 RMS 0.000027542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083452 RMS 0.000021295 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06632 0.00466 0.01492 0.01958 0.02016 Eigenvalues --- 0.02434 0.03193 0.04331 0.04790 0.05744 Eigenvalues --- 0.06121 0.06274 0.06953 0.07010 0.07441 Eigenvalues --- 0.07692 0.07934 0.08007 0.08485 0.08756 Eigenvalues --- 0.09209 0.10673 0.11431 0.14632 0.14707 Eigenvalues --- 0.15092 0.16919 0.22073 0.36312 0.36323 Eigenvalues --- 0.36510 0.36514 0.36650 0.36655 0.37113 Eigenvalues --- 0.37132 0.37325 0.37922 0.39567 0.39695 Eigenvalues --- 0.48531 0.49960 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 A15 1 0.58016 -0.54926 0.12948 0.12939 -0.12555 A21 R11 R3 D39 D2 1 -0.12553 -0.11510 -0.11508 -0.10755 -0.10751 RFO step: Lambda0=4.922990834D-10 Lambda=-5.83470307D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111331 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62520 0.00008 0.00000 0.00046 0.00046 2.62567 R3 2.62524 0.00008 0.00000 0.00017 0.00017 2.62541 R4 2.03328 0.00002 0.00000 0.00008 0.00008 2.03336 R5 2.03000 0.00001 0.00000 0.00005 0.00005 2.03004 R6 3.81800 0.00001 0.00000 0.00007 0.00006 3.81806 R7 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R8 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R9 3.81768 0.00001 0.00000 0.00029 0.00029 3.81797 R10 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62523 0.00008 0.00000 0.00017 0.00017 2.62541 R12 2.62520 0.00008 0.00000 0.00047 0.00047 2.62567 R13 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R14 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R15 2.03328 0.00002 0.00000 0.00008 0.00008 2.03336 R16 2.03000 0.00001 0.00000 0.00005 0.00005 2.03004 A1 2.06278 0.00001 0.00000 0.00008 0.00008 2.06287 A2 2.06301 -0.00002 0.00000 -0.00033 -0.00033 2.06268 A3 2.10290 0.00000 0.00000 0.00042 0.00042 2.10332 A4 2.07715 0.00001 0.00000 -0.00007 -0.00007 2.07708 A5 2.07446 0.00001 0.00000 0.00042 0.00042 2.07488 A6 1.77731 0.00001 0.00000 0.00053 0.00053 1.77784 A7 1.98666 -0.00001 0.00000 -0.00031 -0.00031 1.98635 A8 1.75522 0.00000 0.00000 0.00013 0.00013 1.75536 A9 1.68366 -0.00003 0.00000 -0.00078 -0.00078 1.68289 A10 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A11 2.07474 -0.00001 0.00000 -0.00006 -0.00006 2.07468 A12 1.77764 0.00001 0.00000 -0.00016 -0.00016 1.77747 A13 1.98631 0.00001 0.00000 0.00027 0.00027 1.98658 A14 1.75530 0.00000 0.00000 -0.00007 -0.00007 1.75523 A15 1.68337 -0.00002 0.00000 -0.00012 -0.00012 1.68325 A16 2.06301 -0.00002 0.00000 -0.00033 -0.00033 2.06268 A17 2.06278 0.00001 0.00000 0.00009 0.00009 2.06287 A18 2.10289 0.00000 0.00000 0.00043 0.00043 2.10332 A19 1.77763 0.00001 0.00000 -0.00016 -0.00016 1.77747 A20 1.75529 0.00001 0.00000 -0.00006 -0.00006 1.75523 A21 1.68338 -0.00002 0.00000 -0.00013 -0.00013 1.68325 A22 2.07715 0.00000 0.00000 0.00000 0.00000 2.07714 A23 2.07474 -0.00001 0.00000 -0.00006 -0.00006 2.07468 A24 1.98631 0.00001 0.00000 0.00027 0.00027 1.98658 A25 1.77731 0.00001 0.00000 0.00054 0.00054 1.77784 A26 1.75521 0.00000 0.00000 0.00015 0.00015 1.75536 A27 1.68368 -0.00004 0.00000 -0.00079 -0.00079 1.68289 A28 2.07715 0.00001 0.00000 -0.00007 -0.00007 2.07708 A29 2.07446 0.00001 0.00000 0.00042 0.00042 2.07488 A30 1.98667 -0.00001 0.00000 -0.00031 -0.00031 1.98635 D1 0.31628 0.00000 0.00000 -0.00122 -0.00122 0.31506 D2 2.87169 0.00001 0.00000 -0.00125 -0.00125 2.87044 D3 -1.59128 -0.00002 0.00000 -0.00170 -0.00170 -1.59298 D4 3.10308 -0.00001 0.00000 -0.00072 -0.00072 3.10236 D5 -0.62469 0.00001 0.00000 -0.00075 -0.00075 -0.62545 D6 1.19552 -0.00002 0.00000 -0.00120 -0.00121 1.19432 D7 -0.31613 0.00001 0.00000 0.00066 0.00066 -0.31547 D8 -2.87129 0.00000 0.00000 0.00019 0.00019 -2.87110 D9 1.59173 0.00002 0.00000 0.00046 0.00046 1.59219 D10 -3.10289 0.00001 0.00000 0.00008 0.00008 -3.10281 D11 0.62514 0.00000 0.00000 -0.00038 -0.00038 0.62475 D12 -1.19503 0.00002 0.00000 -0.00011 -0.00011 -1.19514 D13 -0.96049 0.00002 0.00000 0.00217 0.00217 -0.95832 D14 -3.10546 0.00000 0.00000 0.00199 0.00199 -3.10347 D15 1.15719 0.00002 0.00000 0.00250 0.00250 1.15968 D16 -3.10546 0.00000 0.00000 0.00200 0.00200 -3.10346 D17 1.03275 -0.00001 0.00000 0.00183 0.00183 1.03458 D18 -0.98779 0.00001 0.00000 0.00233 0.00233 -0.98546 D19 1.15719 0.00002 0.00000 0.00250 0.00250 1.15968 D20 -0.98779 0.00001 0.00000 0.00233 0.00233 -0.98546 D21 -3.00833 0.00002 0.00000 0.00283 0.00283 -3.00550 D22 0.95930 -0.00001 0.00000 0.00094 0.00094 0.96024 D23 3.10442 -0.00001 0.00000 0.00085 0.00085 3.10527 D24 -1.15866 0.00000 0.00000 0.00109 0.00109 -1.15757 D25 3.10442 -0.00001 0.00000 0.00085 0.00085 3.10527 D26 -1.03365 0.00000 0.00000 0.00077 0.00077 -1.03288 D27 0.98646 0.00000 0.00000 0.00100 0.00100 0.98746 D28 -1.15866 0.00000 0.00000 0.00109 0.00109 -1.15757 D29 0.98646 0.00000 0.00000 0.00100 0.00100 0.98746 D30 3.00656 0.00001 0.00000 0.00124 0.00124 3.00780 D31 1.59169 0.00002 0.00000 0.00050 0.00050 1.59220 D32 -0.31615 0.00001 0.00000 0.00068 0.00068 -0.31547 D33 -2.87132 0.00000 0.00000 0.00022 0.00022 -2.87109 D34 -1.19505 0.00002 0.00000 -0.00009 -0.00009 -1.19514 D35 -3.10289 0.00001 0.00000 0.00009 0.00009 -3.10281 D36 0.62513 0.00000 0.00000 -0.00037 -0.00037 0.62476 D37 -1.59125 -0.00002 0.00000 -0.00173 -0.00173 -1.59298 D38 0.31629 0.00000 0.00000 -0.00122 -0.00122 0.31506 D39 2.87171 0.00001 0.00000 -0.00126 -0.00126 2.87044 D40 1.19554 -0.00002 0.00000 -0.00122 -0.00122 1.19432 D41 3.10307 -0.00001 0.00000 -0.00071 -0.00071 3.10236 D42 -0.62469 0.00001 0.00000 -0.00075 -0.00075 -0.62545 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-2.914183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416100 0.003823 -0.258884 2 1 0 1.821396 0.005505 -1.255468 3 6 0 0.976916 -1.204018 0.269121 4 1 0 1.309045 -2.122452 -0.182505 5 1 0 0.809109 -1.277142 1.327664 6 6 0 0.970314 1.208613 0.270196 7 1 0 1.297671 2.129328 -0.180266 8 1 0 0.801554 1.279427 1.328719 9 6 0 -1.415975 -0.003666 0.258932 10 1 0 -1.821277 -0.004295 1.255514 11 6 0 -0.976527 1.203547 -0.269926 12 1 0 -1.308718 2.122446 0.180704 13 1 0 -0.808144 1.275441 -1.328437 14 6 0 -0.970449 -1.209086 -0.269293 15 1 0 -1.297747 -2.129336 0.182162 16 1 0 -0.802259 -1.281133 -1.327849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389443 2.121429 0.000000 4 H 2.130338 2.437613 1.076010 0.000000 5 H 2.127543 3.056546 1.074253 1.801414 0.000000 6 C 1.389305 2.121192 2.412640 3.378708 2.706141 7 H 2.130253 2.437410 3.378761 4.251795 3.757204 8 H 2.127279 3.056301 2.705735 3.756877 2.556581 9 C 2.879034 3.574081 2.677102 3.479921 2.777575 10 H 3.574084 4.424273 3.200343 4.043934 2.923059 11 C 2.676588 3.199213 3.146884 4.036552 3.448856 12 H 3.479430 4.042479 4.036992 5.000376 4.166282 13 H 2.776368 2.921052 3.447659 4.164292 4.023190 14 C 2.677101 3.200339 2.020432 2.457206 2.392014 15 H 3.479922 4.043932 2.457208 2.632185 2.545044 16 H 2.777573 2.923053 2.392013 2.545042 3.106167 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074228 1.801527 0.000000 9 C 2.676588 3.479430 2.776366 0.000000 10 H 3.199216 4.042481 2.921052 1.075847 0.000000 11 C 2.020383 2.457048 2.392278 1.389305 2.121192 12 H 2.457048 2.631275 2.545951 2.130253 2.437409 13 H 2.392280 2.545953 3.106706 2.127278 3.056300 14 C 3.146884 4.036991 3.447657 1.389443 2.121431 15 H 4.036552 5.000377 4.164292 2.130339 2.437615 16 H 3.448854 4.166281 4.023188 2.127544 3.056547 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074228 1.801526 0.000000 14 C 2.412641 3.378762 2.705736 0.000000 15 H 3.378709 4.251797 3.756878 1.076010 0.000000 16 H 2.706142 3.757204 2.556581 1.074253 1.801414 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 -1.412500 -0.000236 -0.277583 2 1 0 -1.804605 -0.000764 -1.279432 3 6 0 -0.977162 1.206400 0.256327 4 1 0 -1.300890 2.125744 -0.199529 5 1 0 -0.823156 1.278987 1.317002 6 6 0 -0.976899 -1.206239 0.257184 7 1 0 -1.300692 -2.126051 -0.197677 8 1 0 -0.822317 -1.277593 1.317835 9 6 0 1.412500 -0.000222 0.277583 10 1 0 1.804608 -0.000748 1.279430 11 6 0 0.976911 -1.206230 -0.257184 12 1 0 1.300712 -2.126039 0.197677 13 1 0 0.822332 -1.277586 -1.317835 14 6 0 0.977149 1.206410 -0.256327 15 1 0 1.300869 2.125757 0.199528 16 1 0 0.823141 1.278995 -1.317002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898810 4.0337735 2.4713799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7495528923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/Users/pah111/Documents/Physical computational/chair_frozencoord_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000074 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322322 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0017 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 -0.000018856 -0.000073755 0.000051780 2 1 -0.000010896 -0.000017482 -0.000007039 3 6 -0.000009050 0.000118632 -0.000014781 4 1 0.000006724 0.000020571 -0.000005784 5 1 0.000013673 0.000026345 -0.000004332 6 6 0.000019351 -0.000069721 -0.000012320 7 1 0.000003400 -0.000017633 0.000003760 8 1 -0.000004012 0.000013069 0.000005751 9 6 0.000019199 -0.000074056 -0.000051798 10 1 0.000011183 -0.000017591 0.000007042 11 6 -0.000019179 -0.000070079 0.000012084 12 1 -0.000003345 -0.000017657 -0.000003662 13 1 0.000004266 0.000013134 -0.000005823 14 6 0.000008187 0.000119321 0.000014741 15 1 -0.000006810 0.000020600 0.000005907 16 1 -0.000013837 0.000026301 0.000004474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119321 RMS 0.000035825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164037 RMS 0.000029111 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06652 0.00490 0.01498 0.01948 0.02015 Eigenvalues --- 0.02425 0.03191 0.04331 0.04928 0.05742 Eigenvalues --- 0.06120 0.06300 0.06952 0.07021 0.07455 Eigenvalues --- 0.07699 0.07938 0.08007 0.08483 0.08738 Eigenvalues --- 0.09211 0.10631 0.11432 0.14607 0.14711 Eigenvalues --- 0.15116 0.16922 0.22073 0.36316 0.36323 Eigenvalues --- 0.36510 0.36514 0.36650 0.36655 0.37120 Eigenvalues --- 0.37132 0.37324 0.38228 0.39567 0.39750 Eigenvalues --- 0.48533 0.50079 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 A15 1 -0.57904 0.55069 -0.13391 -0.13383 0.12530 A21 R11 R3 D39 D2 1 0.12527 0.11343 0.11341 0.10519 0.10517 RFO step: Lambda0=6.544446235D-11 Lambda=-3.06000027D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050681 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62567 -0.00016 0.00000 -0.00035 -0.00035 2.62532 R3 2.62541 -0.00007 0.00000 -0.00009 -0.00009 2.62532 R4 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81806 -0.00001 0.00000 0.00000 0.00000 3.81806 R7 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R9 3.81797 0.00001 0.00000 -0.00004 -0.00004 3.81793 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62541 -0.00007 0.00000 -0.00009 -0.00009 2.62532 R12 2.62567 -0.00016 0.00000 -0.00035 -0.00035 2.62531 R13 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R14 2.03000 0.00001 0.00000 0.00003 0.00003 2.03002 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A2 2.06268 0.00002 0.00000 0.00017 0.00017 2.06285 A3 2.10332 -0.00002 0.00000 -0.00022 -0.00022 2.10310 A4 2.07708 -0.00003 0.00000 -0.00005 -0.00005 2.07703 A5 2.07488 0.00000 0.00000 -0.00013 -0.00013 2.07475 A6 1.77784 0.00001 0.00000 -0.00017 -0.00017 1.77767 A7 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A8 1.75536 0.00000 0.00000 -0.00004 -0.00004 1.75532 A9 1.68289 0.00001 0.00000 0.00028 0.00028 1.68316 A10 2.07714 -0.00001 0.00000 -0.00005 -0.00005 2.07709 A11 2.07468 0.00001 0.00000 0.00005 0.00005 2.07473 A12 1.77747 0.00000 0.00000 0.00013 0.00013 1.77760 A13 1.98658 0.00000 0.00000 -0.00008 -0.00008 1.98651 A14 1.75523 0.00000 0.00000 0.00005 0.00005 1.75527 A15 1.68325 0.00000 0.00000 -0.00003 -0.00003 1.68321 A16 2.06268 0.00003 0.00000 0.00017 0.00017 2.06285 A17 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A18 2.10332 -0.00002 0.00000 -0.00022 -0.00022 2.10310 A19 1.77747 0.00000 0.00000 0.00013 0.00013 1.77760 A20 1.75523 0.00000 0.00000 0.00004 0.00004 1.75527 A21 1.68325 0.00000 0.00000 -0.00003 -0.00003 1.68322 A22 2.07714 -0.00001 0.00000 -0.00005 -0.00005 2.07709 A23 2.07468 0.00001 0.00000 0.00005 0.00005 2.07473 A24 1.98658 0.00000 0.00000 -0.00008 -0.00008 1.98651 A25 1.77784 0.00001 0.00000 -0.00017 -0.00018 1.77767 A26 1.75536 0.00000 0.00000 -0.00004 -0.00004 1.75532 A27 1.68289 0.00001 0.00000 0.00028 0.00028 1.68317 A28 2.07708 -0.00003 0.00000 -0.00005 -0.00005 2.07703 A29 2.07488 0.00000 0.00000 -0.00013 -0.00013 2.07475 A30 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 D1 0.31506 0.00000 0.00000 0.00048 0.00048 0.31554 D2 2.87044 -0.00001 0.00000 0.00049 0.00049 2.87093 D3 -1.59298 0.00001 0.00000 0.00066 0.00066 -1.59232 D4 3.10236 0.00000 0.00000 0.00027 0.00027 3.10263 D5 -0.62545 -0.00001 0.00000 0.00028 0.00028 -0.62516 D6 1.19432 0.00000 0.00000 0.00046 0.00046 1.19477 D7 -0.31547 -0.00001 0.00000 -0.00020 -0.00020 -0.31567 D8 -2.87110 -0.00001 0.00000 -0.00002 -0.00002 -2.87112 D9 1.59219 -0.00001 0.00000 -0.00008 -0.00008 1.59211 D10 -3.10281 0.00000 0.00000 0.00005 0.00005 -3.10276 D11 0.62475 0.00000 0.00000 0.00022 0.00022 0.62498 D12 -1.19514 0.00000 0.00000 0.00017 0.00017 -1.19497 D13 -0.95832 -0.00003 0.00000 -0.00101 -0.00101 -0.95933 D14 -3.10347 -0.00001 0.00000 -0.00087 -0.00087 -3.10434 D15 1.15968 -0.00003 0.00000 -0.00110 -0.00110 1.15858 D16 -3.10346 -0.00001 0.00000 -0.00087 -0.00087 -3.10434 D17 1.03458 0.00001 0.00000 -0.00074 -0.00074 1.03384 D18 -0.98546 0.00000 0.00000 -0.00097 -0.00097 -0.98643 D19 1.15968 -0.00003 0.00000 -0.00110 -0.00110 1.15858 D20 -0.98546 0.00000 0.00000 -0.00097 -0.00097 -0.98643 D21 -3.00550 -0.00002 0.00000 -0.00120 -0.00120 -3.00670 D22 0.96024 0.00001 0.00000 -0.00049 -0.00049 0.95975 D23 3.10527 0.00000 0.00000 -0.00049 -0.00049 3.10479 D24 -1.15757 0.00000 0.00000 -0.00057 -0.00057 -1.15814 D25 3.10527 0.00000 0.00000 -0.00049 -0.00049 3.10479 D26 -1.03288 -0.00001 0.00000 -0.00049 -0.00049 -1.03336 D27 0.98746 -0.00001 0.00000 -0.00056 -0.00056 0.98690 D28 -1.15757 0.00000 0.00000 -0.00057 -0.00057 -1.15814 D29 0.98746 -0.00001 0.00000 -0.00056 -0.00056 0.98690 D30 3.00780 -0.00001 0.00000 -0.00064 -0.00064 3.00716 D31 1.59220 -0.00001 0.00000 -0.00009 -0.00009 1.59211 D32 -0.31547 -0.00001 0.00000 -0.00020 -0.00020 -0.31567 D33 -2.87109 -0.00001 0.00000 -0.00003 -0.00003 -2.87113 D34 -1.19514 0.00000 0.00000 0.00016 0.00016 -1.19498 D35 -3.10281 0.00000 0.00000 0.00005 0.00005 -3.10276 D36 0.62476 0.00000 0.00000 0.00022 0.00022 0.62498 D37 -1.59298 0.00001 0.00000 0.00067 0.00067 -1.59231 D38 0.31506 0.00000 0.00000 0.00048 0.00048 0.31555 D39 2.87044 -0.00001 0.00000 0.00049 0.00049 2.87093 D40 1.19432 0.00000 0.00000 0.00046 0.00046 1.19478 D41 3.10236 0.00000 0.00000 0.00027 0.00027 3.10263 D42 -0.62545 -0.00001 0.00000 0.00028 0.00028 -0.62516 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.529737D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3894 -DE/DX = -0.0002 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.183 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5112 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0079 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8817 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8628 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8097 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5745 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4224 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0115 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8704 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8417 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8227 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.567 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4429 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1829 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1936 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5112 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8417 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5671 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.443 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0115 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8703 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8227 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8628 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5746 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4223 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0079 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8817 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8096 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0519 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4643 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2709 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7521 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8354 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4294 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0754 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.502 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2259 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7777 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.7957 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4765 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9077 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8155 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.445 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8154 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.2769 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4627 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.445 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.4627 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2023 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 55.0177 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.9191 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.324 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.919 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.1796 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.5773 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.324 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.5773 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.3342 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2261 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0752 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.5016 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4764 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7777 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.7959 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2711 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0518 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4642 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4293 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7522 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416100 0.003823 -0.258884 2 1 0 1.821396 0.005505 -1.255468 3 6 0 0.976916 -1.204018 0.269121 4 1 0 1.309045 -2.122452 -0.182505 5 1 0 0.809109 -1.277142 1.327664 6 6 0 0.970314 1.208613 0.270196 7 1 0 1.297671 2.129328 -0.180266 8 1 0 0.801554 1.279427 1.328719 9 6 0 -1.415975 -0.003666 0.258932 10 1 0 -1.821277 -0.004295 1.255514 11 6 0 -0.976527 1.203547 -0.269926 12 1 0 -1.308718 2.122446 0.180704 13 1 0 -0.808144 1.275441 -1.328437 14 6 0 -0.970449 -1.209086 -0.269293 15 1 0 -1.297747 -2.129336 0.182162 16 1 0 -0.802259 -1.281133 -1.327849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389443 2.121429 0.000000 4 H 2.130338 2.437613 1.076010 0.000000 5 H 2.127543 3.056546 1.074253 1.801414 0.000000 6 C 1.389305 2.121192 2.412640 3.378708 2.706141 7 H 2.130253 2.437410 3.378761 4.251795 3.757204 8 H 2.127279 3.056301 2.705735 3.756877 2.556581 9 C 2.879034 3.574081 2.677102 3.479921 2.777575 10 H 3.574084 4.424273 3.200343 4.043934 2.923059 11 C 2.676588 3.199213 3.146884 4.036552 3.448856 12 H 3.479430 4.042479 4.036992 5.000376 4.166282 13 H 2.776368 2.921052 3.447659 4.164292 4.023190 14 C 2.677101 3.200339 2.020432 2.457206 2.392014 15 H 3.479922 4.043932 2.457208 2.632185 2.545044 16 H 2.777573 2.923053 2.392013 2.545042 3.106167 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074228 1.801527 0.000000 9 C 2.676588 3.479430 2.776366 0.000000 10 H 3.199216 4.042481 2.921052 1.075847 0.000000 11 C 2.020383 2.457048 2.392278 1.389305 2.121192 12 H 2.457048 2.631275 2.545951 2.130253 2.437409 13 H 2.392280 2.545953 3.106706 2.127278 3.056300 14 C 3.146884 4.036991 3.447657 1.389443 2.121431 15 H 4.036552 5.000377 4.164292 2.130339 2.437615 16 H 3.448854 4.166281 4.023188 2.127544 3.056547 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074228 1.801526 0.000000 14 C 2.412641 3.378762 2.705736 0.000000 15 H 3.378709 4.251797 3.756878 1.076010 0.000000 16 H 2.706142 3.757204 2.556581 1.074253 1.801414 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 -1.412500 -0.000236 -0.277583 2 1 0 -1.804605 -0.000764 -1.279432 3 6 0 -0.977162 1.206400 0.256327 4 1 0 -1.300890 2.125744 -0.199529 5 1 0 -0.823156 1.278987 1.317002 6 6 0 -0.976899 -1.206239 0.257184 7 1 0 -1.300692 -2.126051 -0.197677 8 1 0 -0.822317 -1.277593 1.317835 9 6 0 1.412500 -0.000222 0.277583 10 1 0 1.804608 -0.000748 1.279430 11 6 0 0.976911 -1.206230 -0.257184 12 1 0 1.300712 -2.126039 0.197677 13 1 0 0.822332 -1.277586 -1.317835 14 6 0 0.977149 1.206410 -0.256327 15 1 0 1.300869 2.125757 0.199528 16 1 0 0.823141 1.278995 -1.317002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898810 4.0337735 2.4713799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10049 -1.03219 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65467 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50793 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47897 -0.33712 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20677 0.28002 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41865 0.53027 0.53979 Alpha virt. eigenvalues -- 0.57305 0.57355 0.87999 0.88836 0.89375 Alpha virt. eigenvalues -- 0.93609 0.97946 0.98264 1.06953 1.07129 Alpha virt. eigenvalues -- 1.07484 1.09159 1.12140 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26116 1.28942 1.29578 1.31539 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40630 1.41956 1.43376 Alpha virt. eigenvalues -- 1.45971 1.48848 1.61269 1.62735 1.67668 Alpha virt. eigenvalues -- 1.77724 1.95838 2.00051 2.28244 2.30803 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303686 0.407681 0.438477 -0.044469 -0.049695 0.438448 2 H 0.407681 0.468735 -0.042357 -0.002377 0.002272 -0.042397 3 C 0.438477 -0.042357 5.372969 0.387622 0.397063 -0.112768 4 H -0.044469 -0.002377 0.387622 0.471804 -0.024093 0.003383 5 H -0.049695 0.002272 0.397063 -0.024093 0.474394 0.000556 6 C 0.438448 -0.042397 -0.112768 0.003383 0.000556 5.373189 7 H -0.044469 -0.002376 0.003382 -0.000062 -0.000042 0.387633 8 H -0.049730 0.002275 0.000557 -0.000042 0.001853 0.397079 9 C -0.052670 0.000010 -0.055769 0.001084 -0.006381 -0.055838 10 H 0.000010 0.000004 0.000220 -0.000016 0.000396 0.000215 11 C -0.055838 0.000215 -0.018436 0.000187 0.000460 0.093262 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010551 13 H -0.006396 0.000399 0.000461 -0.000011 -0.000005 -0.021004 14 C -0.055769 0.000220 0.093355 -0.010545 -0.021015 -0.018436 15 H 0.001084 -0.000016 -0.010545 -0.000291 -0.000565 0.000187 16 H -0.006381 0.000396 -0.021015 -0.000565 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044469 -0.049730 -0.052670 0.000010 -0.055838 0.001084 2 H -0.002376 0.002275 0.000010 0.000004 0.000215 -0.000016 3 C 0.003382 0.000557 -0.055769 0.000220 -0.018436 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001853 -0.006381 0.000396 0.000460 -0.000011 6 C 0.387633 0.397079 -0.055838 0.000215 0.093262 -0.010551 7 H 0.471726 -0.024071 0.001084 -0.000016 -0.010551 -0.000293 8 H -0.024071 0.474382 -0.006396 0.000399 -0.021004 -0.000562 9 C 0.001084 -0.006396 5.303686 0.407681 0.438448 -0.044469 10 H -0.000016 0.000399 0.407681 0.468735 -0.042397 -0.002377 11 C -0.010551 -0.021004 0.438448 -0.042397 5.373189 0.387633 12 H -0.000293 -0.000562 -0.044469 -0.002377 0.387633 0.471726 13 H -0.000562 0.000959 -0.049730 0.002275 0.397079 -0.024071 14 C 0.000187 0.000461 0.438477 -0.042357 -0.112767 0.003382 15 H 0.000000 -0.000011 -0.044469 -0.002377 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049695 0.002272 0.000556 -0.000042 13 14 15 16 1 C -0.006396 -0.055769 0.001084 -0.006381 2 H 0.000399 0.000220 -0.000016 0.000396 3 C 0.000461 0.093355 -0.010545 -0.021015 4 H -0.000011 -0.010545 -0.000291 -0.000565 5 H -0.000005 -0.021015 -0.000565 0.000959 6 C -0.021004 -0.018436 0.000187 0.000460 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049730 0.438477 -0.044469 -0.049695 10 H 0.002275 -0.042357 -0.002377 0.002272 11 C 0.397079 -0.112767 0.003383 0.000556 12 H -0.024071 0.003382 -0.000062 -0.000042 13 H 0.474382 0.000557 -0.000042 0.001853 14 C 0.000557 5.372969 0.387622 0.397063 15 H -0.000042 0.387622 0.471804 -0.024093 16 H 0.001853 0.397063 -0.024093 0.474395 Mulliken charges: 1 1 C -0.225052 2 H 0.207334 3 C -0.433404 4 H 0.218391 5 H 0.223854 6 C -0.433419 7 H 0.218441 8 H 0.223856 9 C -0.225053 10 H 0.207334 11 C -0.433419 12 H 0.218441 13 H 0.223856 14 C -0.433404 15 H 0.218391 16 H 0.223854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017718 3 C 0.008841 6 C 0.008878 9 C -0.017718 11 C 0.008877 14 C 0.008840 Electronic spatial extent (au): = 569.9318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6400 ZZ= -36.8780 XY= 0.0000 XZ= 2.0266 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3243 ZZ= 2.0863 XY= 0.0000 XZ= 2.0266 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0053 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0037 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0024 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6471 YYYY= -308.2747 ZZZZ= -86.4924 XXXY= -0.0003 XXXZ= 13.2462 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6551 ZZZY= 0.0000 XXYY= -111.4939 XXZZ= -73.4639 YYZZ= -68.8331 XXYZ= 0.0000 YYXZ= 4.0262 ZZXY= 0.0000 N-N= 2.317495528923D+02 E-N=-1.001838880447D+03 KE= 2.312254443203D+02 1\1\GINC-CH-MACTEACH02\FTS\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# opt =(ts,modredundant) hf/3-21g geom=connectivity\\Frozen coordinate modif ied Hessian\\0,1\C,1.4160997442,0.0038229952,-0.2588838826\H,1.8213959 721,0.0055054858,-1.2554675099\C,0.9769164768,-1.2040178363,0.26912100 14\H,1.3090453763,-2.1224518837,-0.1825047563\H,0.8091091036,-1.277141 7687,1.3276635684\C,0.9703139435,1.2086127987,0.270195699\H,1.29767089 94,2.1293277217,-0.1802660634\H,0.8015538385,1.2794273543,1.3287191916 \C,-1.4159746927,-0.0036662431,0.2589318559\H,-1.8212772343,-0.0042954 917,1.2555142389\C,-0.9765267537,1.2035469194,-0.2699261505\H,-1.30871 79192,2.1224461369,0.1807039483\H,-0.8081442372,1.2754414056,-1.328436 8695\C,-0.9704487714,-1.2090862075,-0.2692934037\H,-1.2977470584,-2.12 9336159,0.1821624617\H,-0.8022586875,-1.2811329375,-1.3278493192\\Vers ion=EM64M-G09RevD.01\State=1-A\HF=-231.6193223\RMSD=1.311e-09\RMSF=3.5 83e-05\Dipole=-0.0000016,0.0003365,0.\Quadrupole=-3.9819012,2.4715271, 1.5103741,-0.0168156,-1.5797818,-0.0040612\PG=C01 [X(C6H10)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 1 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 21:57:48 2013.