Entering Link 1 = C:\G09W\l1.exe PID= 2076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %mem=500MB %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\d.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=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=1,11=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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44274 -0.00421 -0.30681 H 1.8043 -0.00261 -1.32024 C 1.07184 1.20853 0.25348 H 0.90798 1.27483 1.31195 C 1.08378 -1.20805 0.25327 H 0.8948 -1.27541 1.30689 H 1.36632 2.12792 -0.2177 H 1.36131 -2.13068 -0.2214 C -1.44308 -0.00116 0.30678 H -1.80446 0.00132 1.32026 C -1.0867 -1.20579 -0.25324 H -0.89792 -1.2738 -1.30687 C -1.06894 1.21057 -0.25353 H -0.90395 1.27608 -1.3118 H -1.36544 -2.12785 0.22184 H -1.36078 2.13091 0.21743 The following ModRedundant input section has been read: B 5 11 D B 3 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3865 estimate D2E/DX2 ! ! R3 R(1,5) 1.3754 estimate D2E/DX2 ! ! R4 R(1,11) 2.8008 estimate D2E/DX2 ! ! R5 R(1,12) 2.8444 estimate D2E/DX2 ! ! R6 R(1,13) 2.7905 estimate D2E/DX2 ! ! R7 R(1,14) 2.8559 estimate D2E/DX2 ! ! R8 R(3,4) 1.0731 estimate D2E/DX2 ! ! R9 R(3,7) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.7912 estimate D2E/DX2 ! ! R11 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,14) 2.5216 estimate D2E/DX2 ! ! R13 R(3,16) 2.6019 estimate D2E/DX2 ! ! R14 R(4,9) 2.8576 estimate D2E/DX2 ! ! R15 R(4,13) 2.5225 estimate D2E/DX2 ! ! R16 R(5,6) 1.0726 estimate D2E/DX2 ! ! R17 R(5,8) 1.074 estimate D2E/DX2 ! ! R18 R(5,9) 2.8008 estimate D2E/DX2 ! ! R19 R(5,11) 2.2288 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,12) 2.523 estimate D2E/DX2 ! ! R21 R(5,15) 2.6164 estimate D2E/DX2 ! ! R22 R(6,9) 2.8442 estimate D2E/DX2 ! ! R23 R(6,11) 2.5229 estimate D2E/DX2 ! ! R24 R(7,13) 2.6026 estimate D2E/DX2 ! ! R25 R(8,11) 2.6171 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3754 estimate D2E/DX2 ! ! R28 R(9,13) 1.3864 estimate D2E/DX2 ! ! R29 R(11,12) 1.0726 estimate D2E/DX2 ! ! R30 R(11,15) 1.0741 estimate D2E/DX2 ! ! R31 R(13,14) 1.0731 estimate D2E/DX2 ! ! R32 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.9834 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.1986 estimate D2E/DX2 ! ! A3 A(3,1,5) 122.0873 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.5705 estimate D2E/DX2 ! ! A5 A(1,3,7) 119.8692 estimate D2E/DX2 ! ! A6 A(4,3,7) 114.9361 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.064 estimate D2E/DX2 ! ! A8 A(1,5,8) 120.2954 estimate D2E/DX2 ! ! A9 A(6,5,8) 115.1968 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.2002 estimate D2E/DX2 ! ! A11 A(10,9,13) 117.9873 estimate D2E/DX2 ! ! A12 A(11,9,13) 122.0729 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0737 estimate D2E/DX2 ! ! A14 A(9,11,15) 120.3011 estimate D2E/DX2 ! ! A15 A(12,11,15) 115.1991 estimate D2E/DX2 ! ! A16 A(9,13,14) 119.5651 estimate D2E/DX2 ! ! A17 A(9,13,16) 119.8866 estimate D2E/DX2 ! ! A18 A(14,13,16) 114.9507 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -167.0905 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -14.8556 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 28.1755 estimate D2E/DX2 ! ! D4 D(5,1,3,7) -179.5897 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 168.6401 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 13.4244 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -26.6573 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 178.127 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 168.6458 estimate D2E/DX2 ! ! D10 D(10,9,11,15) 13.3827 estimate D2E/DX2 ! ! D11 D(13,9,11,12) -26.6898 estimate D2E/DX2 ! ! D12 D(13,9,11,15) 178.047 estimate D2E/DX2 ! ! D13 D(10,9,13,14) -167.165 estimate D2E/DX2 ! ! D14 D(10,9,13,16) -14.8648 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 28.1395 estimate D2E/DX2 ! ! D16 D(11,9,13,16) -179.5603 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 1.442742 -0.004215 -0.306814 2 1 0 1.804303 -0.002614 -1.320245 3 6 0 1.071837 1.208529 0.253485 4 1 0 0.907982 1.274831 1.311954 5 6 0 1.083776 -1.208053 0.253267 6 1 0 0.894802 -1.275405 1.306894 7 1 0 1.366324 2.127925 -0.217705 8 1 0 1.361308 -2.130676 -0.221398 9 6 0 -1.443076 -0.001156 0.306775 10 1 0 -1.804463 0.001325 1.320261 11 6 0 -1.086698 -1.205794 -0.253245 12 1 0 -0.897916 -1.273803 -1.306871 13 6 0 -1.068941 1.210568 -0.253528 14 1 0 -0.903953 1.276076 -1.311804 15 1 0 -1.365437 -2.127847 0.221840 16 1 0 -1.360784 2.130908 0.217430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.386453 2.116601 0.000000 4 H 2.131275 3.060020 1.073127 0.000000 5 C 1.375417 2.109072 2.416612 2.704890 0.000000 6 H 2.126080 3.057621 2.703876 2.550275 1.072556 7 H 2.135369 2.438568 1.074258 1.810443 3.380887 8 H 2.129733 2.435643 3.385203 3.762200 1.074041 9 C 2.950330 3.632172 2.791231 2.857622 2.800794 10 H 3.632043 4.471630 3.296734 2.996539 3.308020 11 C 2.800844 3.308175 3.277958 3.547125 2.228793 12 H 2.844406 2.986317 3.532225 4.076155 2.522986 13 C 2.790535 3.296245 2.200000 2.522517 3.277310 14 H 2.855893 2.994958 2.521595 3.188608 3.545619 15 H 3.560219 4.116054 4.131915 4.234973 2.616420 16 H 3.562771 4.115111 2.601871 2.660480 4.138336 6 7 8 9 10 6 H 0.000000 7 H 3.758908 0.000000 8 H 1.812400 4.258605 0.000000 9 C 2.844226 3.563818 3.560673 0.000000 10 H 2.986008 4.116024 4.116339 1.075992 0.000000 11 C 2.522939 4.139114 2.617090 1.375420 2.109085 12 H 3.169480 4.229044 2.648882 2.126190 3.057711 13 C 3.531468 2.602565 4.131714 1.386432 2.116619 14 H 4.074697 2.660236 4.233953 2.131145 3.060013 15 H 2.648146 5.076152 2.762536 2.129802 2.435702 16 H 4.228187 2.761607 5.075771 2.135521 2.438895 11 12 13 14 15 11 C 0.000000 12 H 1.072563 0.000000 13 C 2.416427 2.703864 0.000000 14 H 2.704371 2.549891 1.073061 0.000000 15 H 1.074050 1.812436 3.385100 3.761879 0.000000 16 H 3.380863 3.758962 1.074244 1.810522 4.258760 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 1.442742 -0.004215 -0.306814 2 1 0 1.804303 -0.002614 -1.320245 3 6 0 1.071837 1.208529 0.253485 4 1 0 0.907982 1.274831 1.311954 5 6 0 1.083776 -1.208053 0.253267 6 1 0 0.894802 -1.275405 1.306894 7 1 0 1.366324 2.127925 -0.217705 8 1 0 1.361308 -2.130676 -0.221398 9 6 0 -1.443076 -0.001156 0.306775 10 1 0 -1.804463 0.001325 1.320261 11 6 0 -1.086698 -1.205794 -0.253245 12 1 0 -0.897916 -1.273803 -1.306871 13 6 0 -1.068941 1.210568 -0.253528 14 1 0 -0.903953 1.276076 -1.311804 15 1 0 -1.365437 -2.127847 0.221840 16 1 0 -1.360784 2.130908 0.217430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591143 3.6352445 2.3184599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3933068741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614661939 A.U. after 12 cycles Convg = 0.3052D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17135 -11.17061 -11.16904 -11.16834 -11.15315 Alpha occ. eigenvalues -- -11.15312 -1.08882 -1.03996 -0.93908 -0.87997 Alpha occ. eigenvalues -- -0.75771 -0.74719 -0.65302 -0.63731 -0.60312 Alpha occ. eigenvalues -- -0.57932 -0.52966 -0.51317 -0.50385 -0.49568 Alpha occ. eigenvalues -- -0.47937 -0.30440 -0.29819 Alpha virt. eigenvalues -- 0.15479 0.17072 0.28192 0.28800 0.31347 Alpha virt. eigenvalues -- 0.31831 0.32709 0.32975 0.37684 0.38191 Alpha virt. eigenvalues -- 0.38740 0.38761 0.41731 0.53991 0.53993 Alpha virt. eigenvalues -- 0.58302 0.58717 0.87433 0.88022 0.88607 Alpha virt. eigenvalues -- 0.93189 0.98269 0.99810 1.06050 1.07113 Alpha virt. eigenvalues -- 1.07203 1.08244 1.11487 1.13326 1.18107 Alpha virt. eigenvalues -- 1.24112 1.30049 1.30387 1.31647 1.33936 Alpha virt. eigenvalues -- 1.34770 1.38092 1.40368 1.41006 1.43296 Alpha virt. eigenvalues -- 1.46197 1.51217 1.60725 1.64537 1.65847 Alpha virt. eigenvalues -- 1.75711 1.85796 1.97021 2.22855 2.25981 Alpha virt. eigenvalues -- 2.65300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270941 0.405749 0.432029 -0.051644 0.450502 -0.051882 2 H 0.405749 0.463869 -0.040567 0.002181 -0.041032 0.002197 3 C 0.432029 -0.040567 5.299786 0.396383 -0.105453 0.000515 4 H -0.051644 0.002181 0.396383 0.470574 0.000653 0.001808 5 C 0.450502 -0.041032 -0.105453 0.000653 5.299926 0.397809 6 H -0.051882 0.002197 0.000515 0.001808 0.397809 0.468295 7 H -0.045963 -0.002121 0.389387 -0.023668 0.003062 -0.000014 8 H -0.046499 -0.002127 0.003019 -0.000015 0.390274 -0.023522 9 C -0.037376 0.000026 -0.035906 -0.003439 -0.034096 -0.003679 10 H 0.000026 0.000003 0.000162 0.000252 0.000095 0.000260 11 C -0.034063 0.000093 -0.016593 0.000314 0.083586 -0.010864 12 H -0.003681 0.000260 0.000305 0.000002 -0.010856 0.000492 13 C -0.035973 0.000164 0.109228 -0.011678 -0.016612 0.000306 14 H -0.003453 0.000253 -0.011710 0.000503 0.000316 0.000002 15 H 0.000465 -0.000007 0.000113 -0.000005 -0.005660 -0.000238 16 H 0.000501 -0.000007 -0.006968 -0.000214 0.000123 -0.000005 7 8 9 10 11 12 1 C -0.045963 -0.046499 -0.037376 0.000026 -0.034063 -0.003681 2 H -0.002121 -0.002127 0.000026 0.000003 0.000093 0.000260 3 C 0.389387 0.003019 -0.035906 0.000162 -0.016593 0.000305 4 H -0.023668 -0.000015 -0.003439 0.000252 0.000314 0.000002 5 C 0.003062 0.390274 -0.034096 0.000095 0.083586 -0.010856 6 H -0.000014 -0.023522 -0.003679 0.000260 -0.010864 0.000492 7 H 0.471767 -0.000058 0.000500 -0.000007 0.000123 -0.000005 8 H -0.000058 0.470138 0.000464 -0.000007 -0.005648 -0.000237 9 C 0.000500 0.000464 5.270952 0.405754 0.450512 -0.051860 10 H -0.000007 -0.000007 0.405754 0.463846 -0.041024 0.002196 11 C 0.000123 -0.005648 0.450512 -0.041024 5.299819 0.397800 12 H -0.000005 -0.000237 -0.051860 0.002196 0.397800 0.468241 13 C -0.006947 0.000114 0.432050 -0.040557 -0.105508 0.000515 14 H -0.000213 -0.000005 -0.051667 0.002181 0.000661 0.001809 15 H 0.000000 -0.000051 -0.046493 -0.002127 0.390266 -0.023516 16 H -0.000022 0.000000 -0.045930 -0.002117 0.003062 -0.000014 13 14 15 16 1 C -0.035973 -0.003453 0.000465 0.000501 2 H 0.000164 0.000253 -0.000007 -0.000007 3 C 0.109228 -0.011710 0.000113 -0.006968 4 H -0.011678 0.000503 -0.000005 -0.000214 5 C -0.016612 0.000316 -0.005660 0.000123 6 H 0.000306 0.000002 -0.000238 -0.000005 7 H -0.006947 -0.000213 0.000000 -0.000022 8 H 0.000114 -0.000005 -0.000051 0.000000 9 C 0.432050 -0.051667 -0.046493 -0.045930 10 H -0.040557 0.002181 -0.002127 -0.002117 11 C -0.105508 0.000661 0.390266 0.003062 12 H 0.000515 0.001809 -0.023516 -0.000014 13 C 5.299709 0.396397 0.003021 0.389392 14 H 0.396397 0.470542 -0.000015 -0.023643 15 H 0.003021 -0.000015 0.470101 -0.000058 16 H 0.389392 -0.023643 -0.000058 0.471661 Mulliken atomic charges: 1 1 C -0.249677 2 H 0.211066 3 C -0.413728 4 H 0.217993 5 C -0.412637 6 H 0.218519 7 H 0.214180 8 H 0.214160 9 C -0.249813 10 H 0.211063 11 C -0.412533 12 H 0.218548 13 C -0.413623 14 H 0.218042 15 H 0.214201 16 H 0.214239 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038612 3 C 0.018444 5 C 0.020042 9 C -0.038749 11 C 0.020216 13 C 0.018659 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.8219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= -0.0025 Z= -0.0001 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9383 YY= -35.6245 ZZ= -36.5916 XY= 0.0105 XZ= -1.8996 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2202 YY= 3.0937 ZZ= 2.1266 XY= 0.0105 XZ= -1.8996 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0125 YYY= -0.2461 ZZZ= 0.0005 XYY= 0.0030 XXY= 0.2607 XXZ= 0.0014 XZZ= 0.0015 YZZ= -0.0231 YYZ= 0.0023 XYZ= 0.0563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.1215 YYYY= -307.8023 ZZZZ= -87.1305 XXXY= 0.0749 XXXZ= -13.6181 YYYX= 0.0194 YYYZ= 0.0142 ZZZX= -2.5947 ZZZY= 0.0064 XXYY= -116.8352 XXZZ= -79.2075 YYZZ= -68.7650 XXYZ= 0.0089 YYXZ= -4.1391 ZZXY= 0.0076 N-N= 2.273933068741D+02 E-N=-9.930533135597D+02 KE= 2.311082237955D+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 0.000063184 -0.000056263 0.000024402 2 1 -0.000010541 -0.000000913 -0.000005020 3 6 -0.015566984 -0.000007791 -0.003655564 4 1 -0.000014461 -0.000008353 -0.000015505 5 6 -0.007778368 0.000046244 -0.001842631 6 1 -0.000021171 0.000009094 0.000002099 7 1 -0.000040476 0.000008603 -0.000013015 8 1 -0.000024422 -0.000004580 -0.000012897 9 6 0.000015990 -0.000044852 0.000004217 10 1 -0.000005369 0.000000769 -0.000000733 11 6 0.007834233 -0.000017874 0.001867179 12 1 0.000015058 0.000016617 0.000007716 13 6 0.015615258 0.000026801 0.003693982 14 1 -0.000044829 0.000022132 -0.000034799 15 1 -0.000026044 0.000008300 -0.000012838 16 1 -0.000011058 0.000002066 -0.000006594 ------------------------------------------------------------------- Cartesian Forces: Max 0.015615258 RMS 0.003657066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004818194 RMS 0.001204462 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018677 RMS(Int)= 0.00051353 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442665 -0.004258 -0.306858 2 1 0 1.804277 -0.002662 -1.320271 3 6 0 1.071444 1.208659 0.253404 4 1 0 0.907929 1.274923 1.312090 5 6 0 1.083780 -1.208156 0.253285 6 1 0 0.894778 -1.275512 1.306916 7 1 0 1.366356 2.128082 -0.217885 8 1 0 1.361379 -2.130754 -0.221312 9 6 0 -1.443000 -0.001199 0.306820 10 1 0 -1.804437 0.001276 1.320288 11 6 0 -1.086702 -1.205896 -0.253263 12 1 0 -0.897892 -1.273910 -1.306893 13 6 0 -1.068547 1.210697 -0.253447 14 1 0 -0.903900 1.276169 -1.311941 15 1 0 -1.365508 -2.127926 0.221754 16 1 0 -1.360816 2.131066 0.217610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.386675 2.116790 0.000000 4 H 2.131488 3.060227 1.073287 0.000000 5 C 1.375474 2.109126 2.416847 2.705120 0.000000 6 H 2.126155 3.057687 2.704109 2.550474 1.072566 7 H 2.135559 2.438668 1.074442 1.810762 3.381173 8 H 2.129768 2.435703 3.385425 3.762390 1.074008 9 C 2.950198 3.632112 2.790885 2.857608 2.800754 10 H 3.631983 4.471620 3.296468 2.996527 3.308023 11 C 2.800804 3.308178 3.277863 3.547302 2.228809 12 H 2.844344 2.986297 3.532132 4.076348 2.522995 13 C 2.790189 3.295979 2.199196 2.522200 3.277216 14 H 2.855880 2.994946 2.521278 3.188772 3.545797 15 H 3.560229 4.116081 4.131892 4.235178 2.616483 16 H 3.562889 4.115299 2.601538 2.660464 4.138565 6 7 8 9 10 6 H 0.000000 7 H 3.759237 0.000000 8 H 1.812357 4.258841 0.000000 9 C 2.844164 3.563935 3.560683 0.000000 10 H 2.985988 4.116213 4.116366 1.075992 0.000000 11 C 2.522948 4.139343 2.617152 1.375477 2.109140 12 H 3.169490 4.229221 2.648957 2.126266 3.057777 13 C 3.531376 2.602232 4.131692 1.386654 2.116808 14 H 4.074890 2.660221 4.234157 2.131358 3.060220 15 H 2.648221 5.076413 2.762648 2.129837 2.435762 16 H 4.228364 2.761726 5.076033 2.135712 2.438996 11 12 13 14 15 11 C 0.000000 12 H 1.072573 0.000000 13 C 2.416662 2.704098 0.000000 14 H 2.704601 2.550091 1.073221 0.000000 15 H 1.074017 1.812393 3.385322 3.762069 0.000000 16 H 3.381150 3.759291 1.074427 1.810842 4.258996 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 1.442665 -0.004257 -0.306858 2 1 0 1.804277 -0.002663 -1.320271 3 6 0 1.071446 1.208661 0.253404 4 1 0 0.907932 1.274925 1.312090 5 6 0 1.083777 -1.208154 0.253285 6 1 0 0.894775 -1.275510 1.306916 7 1 0 1.366360 2.128083 -0.217885 8 1 0 1.361374 -2.130754 -0.221312 9 6 0 -1.443000 -0.001193 0.306820 10 1 0 -1.804437 0.001283 1.320288 11 6 0 -1.086705 -1.205891 -0.253263 12 1 0 -0.897895 -1.273904 -1.306893 13 6 0 -1.068545 1.210703 -0.253447 14 1 0 -0.903897 1.276175 -1.311941 15 1 0 -1.365512 -2.127920 0.221754 16 1 0 -1.360811 2.131072 0.217610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5583901 3.6358802 2.3185539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3886438561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614685941 A.U. after 8 cycles Convg = 0.8866D-08 -V/T = 2.0022 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 0.000020408 -0.000129504 0.000115687 2 1 -0.000014039 0.000001244 -0.000003178 3 6 -0.015594876 0.000008605 -0.003655086 4 1 0.000010063 -0.000001132 -0.000131998 5 6 -0.007650646 0.000212011 -0.001860667 6 1 -0.000034184 0.000015859 -0.000009734 7 1 -0.000088140 -0.000097078 0.000058868 8 1 -0.000024721 -0.000024065 -0.000034569 9 6 0.000058738 -0.000117972 -0.000087169 10 1 -0.000001833 0.000002929 -0.000002561 11 6 0.007706849 0.000148167 0.001885226 12 1 0.000028091 0.000023364 0.000019541 13 6 0.015643273 0.000042943 0.003693722 14 1 -0.000069447 0.000029463 0.000081532 15 1 -0.000025765 -0.000011156 0.000008820 16 1 0.000036229 -0.000103677 -0.000078432 ------------------------------------------------------------------- Cartesian Forces: Max 0.015643273 RMS 0.003651653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004781743 RMS 0.001192111 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018684 RMS(Int)= 0.00051445 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442662 -0.004170 -0.306859 2 1 0 1.804274 -0.002567 -1.320272 3 6 0 1.071842 1.208637 0.253499 4 1 0 0.907961 1.274941 1.311975 5 6 0 1.083385 -1.208180 0.253191 6 1 0 0.894743 -1.275508 1.307033 7 1 0 1.366394 2.128007 -0.217622 8 1 0 1.361333 -2.130838 -0.221570 9 6 0 -1.442997 -0.001111 0.306821 10 1 0 -1.804433 0.001372 1.320289 11 6 0 -1.086307 -1.205921 -0.253169 12 1 0 -0.897857 -1.273906 -1.307010 13 6 0 -1.068946 1.210676 -0.253543 14 1 0 -0.903932 1.276186 -1.311826 15 1 0 -1.365462 -2.128010 0.222012 16 1 0 -1.360854 2.130990 0.217348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.386510 2.116655 0.000000 4 H 2.131350 3.060086 1.073138 0.000000 5 C 1.375637 2.109258 2.416845 2.705122 0.000000 6 H 2.126303 3.057836 2.704122 2.550487 1.072708 7 H 2.135406 2.438631 1.074224 1.810401 3.381109 8 H 2.129931 2.435751 3.385497 3.762530 1.074222 9 C 2.950194 3.632107 2.791192 2.857560 2.800445 10 H 3.631979 4.471615 3.296739 2.996519 3.307749 11 C 2.800496 3.307904 3.277867 3.547035 2.227996 12 H 2.844391 2.986300 3.532410 4.076356 2.522671 13 C 2.790496 3.296249 2.200016 2.522526 3.277220 14 H 2.855831 2.994938 2.521604 3.188618 3.545529 15 H 3.560332 4.116233 4.132149 4.235156 2.616087 16 H 3.562780 4.115140 2.601932 2.660555 4.138314 6 7 8 9 10 6 H 0.000000 7 H 3.759114 0.000000 8 H 1.812712 4.258850 0.000000 9 C 2.844211 3.563827 3.560786 0.000000 10 H 2.985992 4.116053 4.116518 1.075992 0.000000 11 C 2.522624 4.139092 2.616756 1.375639 2.109272 12 H 3.169643 4.229256 2.648859 2.126413 3.057926 13 C 3.531654 2.602627 4.131948 1.386488 2.116673 14 H 4.074898 2.660311 4.234135 2.131220 3.060079 15 H 2.648123 5.076415 2.762641 2.130000 2.435811 16 H 4.228399 2.761718 5.076035 2.135558 2.438958 11 12 13 14 15 11 C 0.000000 12 H 1.072715 0.000000 13 C 2.416660 2.704110 0.000000 14 H 2.704602 2.550104 1.073072 0.000000 15 H 1.074230 1.812749 3.385395 3.762209 0.000000 16 H 3.381086 3.759169 1.074210 1.810480 4.259005 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 1.442662 -0.004179 -0.306859 2 1 0 1.804274 -0.002577 -1.320272 3 6 0 1.071845 1.208629 0.253499 4 1 0 0.907964 1.274933 1.311975 5 6 0 1.083382 -1.208188 0.253191 6 1 0 0.894740 -1.275515 1.307033 7 1 0 1.366399 2.127998 -0.217622 8 1 0 1.361328 -2.130847 -0.221570 9 6 0 -1.442997 -0.001113 0.306821 10 1 0 -1.804433 0.001371 1.320289 11 6 0 -1.086310 -1.205924 -0.253169 12 1 0 -0.897860 -1.273909 -1.307010 13 6 0 -1.068943 1.210673 -0.253543 14 1 0 -0.903929 1.276183 -1.311826 15 1 0 -1.365467 -2.128012 0.222012 16 1 0 -1.360849 2.130988 0.217348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5583769 3.6358888 2.3185548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3885401919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614673424 A.U. after 8 cycles Convg = 0.9839D-08 -V/T = 2.0022 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 0.000019708 -0.000000075 0.000120571 2 1 -0.000014514 -0.000003429 -0.000003221 3 6 -0.015442066 -0.000170524 -0.003669711 4 1 -0.000027012 -0.000014790 -0.000027740 5 6 -0.007797352 0.000042785 -0.001850389 6 1 0.000004800 0.000003455 -0.000109201 7 1 -0.000040889 0.000027987 -0.000035032 8 1 -0.000070908 0.000100661 0.000057149 9 6 0.000059619 0.000011152 -0.000091974 10 1 -0.000001420 -0.000001755 -0.000002532 11 6 0.007853339 -0.000021258 0.001874887 12 1 -0.000010931 0.000011058 0.000119045 13 6 0.015489970 -0.000135746 0.003708144 14 1 -0.000032319 0.000015661 -0.000022571 15 1 0.000020545 0.000113374 -0.000082860 16 1 -0.000010569 0.000021444 0.000015436 ------------------------------------------------------------------- Cartesian Forces: Max 0.015489970 RMS 0.003637698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004761517 RMS 0.001189651 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04055 -0.00029 0.01606 0.01699 0.01724 Eigenvalues --- 0.01843 0.02040 0.02077 0.02156 0.02201 Eigenvalues --- 0.02388 0.02404 0.02404 0.02547 0.02588 Eigenvalues --- 0.02835 0.10640 0.12539 0.13787 0.14460 Eigenvalues --- 0.15105 0.15235 0.15249 0.15367 0.15686 Eigenvalues --- 0.15762 0.16004 0.18778 0.32788 0.33084 Eigenvalues --- 0.33553 0.33822 0.33877 0.34972 0.35842 Eigenvalues --- 0.36473 0.36483 0.36664 0.42984 0.44675 Eigenvalues --- 0.44887 0.467961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R24 R13 R25 1 0.38307 -0.36593 0.21917 0.21882 -0.21864 R21 D16 D4 D14 D2 1 -0.21846 0.16709 0.16689 0.16416 0.16401 RFO step: Lambda0=2.528561151D-04 Lambda=-8.00175575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.01563344 RMS(Int)= 0.00038986 Iteration 2 RMS(Cart)= 0.00029952 RMS(Int)= 0.00027398 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00107 -0.00107 2.03227 R2 2.62002 0.00152 0.00000 -0.00232 -0.00242 2.61760 R3 2.59916 0.00098 0.00000 0.00188 0.00180 2.60096 R4 5.29283 -0.00129 0.00000 -0.04833 -0.04844 5.24439 R5 5.37515 -0.00044 0.00000 -0.01829 -0.01801 5.35714 R6 5.27335 -0.00219 0.00000 -0.03825 -0.03830 5.23505 R7 5.39686 -0.00024 0.00000 -0.01891 -0.01862 5.37823 R8 2.02792 0.00099 0.00000 0.00003 0.00003 2.02794 R9 2.03005 0.00103 0.00000 0.00102 0.00104 2.03110 R10 5.27466 -0.00222 0.00000 -0.03852 -0.03857 5.23609 R11 4.15740 -0.00482 0.00000 -0.08967 -0.08974 4.06766 R12 4.76512 -0.00187 0.00000 -0.06155 -0.06169 4.70343 R13 4.91682 -0.00181 0.00000 -0.06131 -0.06134 4.85549 R14 5.40012 -0.00029 0.00000 -0.01943 -0.01914 5.38098 R15 4.76687 -0.00189 0.00000 -0.06183 -0.06197 4.70489 R16 2.02684 0.00053 0.00000 -0.00048 -0.00047 2.02636 R17 2.02964 0.00035 0.00000 0.00065 0.00065 2.03029 R18 5.29273 -0.00129 0.00000 -0.04826 -0.04837 5.24436 R19 4.21181 -0.00232 0.00000 -0.11036 -0.11045 4.10136 R20 4.76775 -0.00091 0.00000 -0.06537 -0.06552 4.70223 R21 4.94432 -0.00061 0.00000 -0.07522 -0.07521 4.86911 R22 5.37481 -0.00043 0.00000 -0.01822 -0.01794 5.35687 R23 4.76766 -0.00091 0.00000 -0.06539 -0.06555 4.70212 R24 4.91813 -0.00186 0.00000 -0.06183 -0.06186 4.85627 R25 4.94558 -0.00065 0.00000 -0.07561 -0.07560 4.86998 R26 2.03333 0.00000 0.00000 -0.00106 -0.00106 2.03227 R27 2.59917 0.00098 0.00000 0.00187 0.00180 2.60097 R28 2.61998 0.00155 0.00000 -0.00230 -0.00240 2.61758 R29 2.02685 0.00052 0.00000 -0.00049 -0.00048 2.02637 R30 2.02966 0.00032 0.00000 0.00063 0.00062 2.03028 R31 2.02779 0.00101 0.00000 0.00004 0.00004 2.02783 R32 2.03003 0.00100 0.00000 0.00100 0.00102 2.03104 A1 2.05920 -0.00003 0.00000 0.00331 0.00310 2.06230 A2 2.06296 0.00000 0.00000 0.00240 0.00220 2.06515 A3 2.13083 -0.00008 0.00000 -0.01613 -0.01665 2.11417 A4 2.08690 -0.00058 0.00000 -0.00698 -0.00743 2.07947 A5 2.09211 -0.00080 0.00000 -0.01056 -0.01086 2.08126 A6 2.00601 0.00010 0.00000 -0.00245 -0.00277 2.00325 A7 2.09551 -0.00018 0.00000 -0.00830 -0.00903 2.08648 A8 2.09955 -0.00033 0.00000 -0.01220 -0.01274 2.08681 A9 2.01056 -0.00003 0.00000 -0.00320 -0.00381 2.00675 A10 2.06298 0.00000 0.00000 0.00240 0.00220 2.06518 A11 2.05927 -0.00004 0.00000 0.00331 0.00310 2.06236 A12 2.13057 -0.00006 0.00000 -0.01610 -0.01662 2.11396 A13 2.09568 -0.00019 0.00000 -0.00834 -0.00907 2.08661 A14 2.09965 -0.00033 0.00000 -0.01223 -0.01277 2.08688 A15 2.01060 -0.00003 0.00000 -0.00321 -0.00382 2.00678 A16 2.08680 -0.00058 0.00000 -0.00700 -0.00746 2.07934 A17 2.09242 -0.00081 0.00000 -0.01063 -0.01092 2.08149 A18 2.00627 0.00010 0.00000 -0.00247 -0.00279 2.00348 D1 -2.91628 0.00141 0.00000 0.01714 0.01702 -2.89926 D2 -0.25928 -0.00153 0.00000 -0.02971 -0.02959 -0.28887 D3 0.49176 0.00189 0.00000 0.06169 0.06142 0.55317 D4 -3.13443 -0.00105 0.00000 0.01484 0.01481 -3.11963 D5 2.94332 -0.00078 0.00000 -0.02460 -0.02444 2.91888 D6 0.23430 0.00067 0.00000 0.03891 0.03870 0.27300 D7 -0.46526 -0.00126 0.00000 -0.06911 -0.06878 -0.53404 D8 3.10890 0.00019 0.00000 -0.00560 -0.00564 3.10326 D9 2.94342 -0.00080 0.00000 -0.02476 -0.02460 2.91882 D10 0.23357 0.00069 0.00000 0.03907 0.03886 0.27243 D11 -0.46583 -0.00126 0.00000 -0.06905 -0.06871 -0.53454 D12 3.10751 0.00022 0.00000 -0.00521 -0.00525 3.10226 D13 -2.91758 0.00143 0.00000 0.01744 0.01731 -2.90026 D14 -0.25944 -0.00153 0.00000 -0.02978 -0.02966 -0.28910 D15 0.49113 0.00189 0.00000 0.06176 0.06148 0.55261 D16 -3.13392 -0.00107 0.00000 0.01454 0.01451 -3.11941 Item Value Threshold Converged? Maximum Force 0.004818 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.053838 0.001800 NO RMS Displacement 0.015720 0.001200 NO Predicted change in Energy=-2.324123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445333 -0.004179 -0.307285 2 1 0 1.808597 -0.004052 -1.319508 3 6 0 1.049385 1.202698 0.245328 4 1 0 0.899834 1.267814 1.306001 5 6 0 1.055434 -1.202404 0.246459 6 1 0 0.887220 -1.266555 1.303543 7 1 0 1.354650 2.120322 -0.223708 8 1 0 1.347686 -2.123465 -0.223151 9 6 0 -1.445525 -0.001062 0.307277 10 1 0 -1.808747 -0.000052 1.319510 11 6 0 -1.058208 -1.200160 -0.246394 12 1 0 -0.890200 -1.264897 -1.303477 13 6 0 -1.046455 1.204766 -0.245352 14 1 0 -0.895924 1.269112 -1.305873 15 1 0 -1.351931 -2.120583 0.223540 16 1 0 -1.349344 2.123297 0.223387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075434 0.000000 3 C 1.385175 2.116923 0.000000 4 H 2.125612 3.055617 1.073142 0.000000 5 C 1.376370 2.110818 2.405110 2.692363 0.000000 6 H 2.121284 3.053399 2.691343 2.534401 1.072305 7 H 2.128078 2.433066 1.074809 1.809320 3.369139 8 H 2.123202 2.430298 3.372213 3.746953 1.074383 9 C 2.955462 3.638097 2.770822 2.847491 2.775197 10 H 3.638065 4.477679 3.281676 2.990666 3.286430 11 C 2.775211 3.286460 3.233800 3.512087 2.170344 12 H 2.834876 2.978840 3.499973 4.053175 2.488313 13 C 2.770269 3.281215 2.152514 2.489722 3.233308 14 H 2.846038 2.989242 2.488948 3.169643 3.510830 15 H 3.547623 4.104831 4.100121 4.209917 2.576623 16 H 3.552180 4.108373 2.569412 2.638694 4.104117 6 7 8 9 10 6 H 0.000000 7 H 3.744585 0.000000 8 H 1.810282 4.243793 0.000000 9 C 2.834734 3.552914 3.547954 0.000000 10 H 2.978678 4.109087 4.105090 1.075429 0.000000 11 C 2.488253 4.104632 2.577084 1.376372 2.110834 12 H 3.155278 4.202971 2.629140 2.121366 3.053461 13 C 3.499371 2.569828 4.099942 1.385164 2.116949 14 H 4.051945 2.638319 4.208997 2.125478 3.055595 15 H 2.628606 5.050831 2.736325 2.123238 2.430326 16 H 4.202386 2.740709 5.050580 2.128190 2.433341 11 12 13 14 15 11 C 0.000000 12 H 1.072308 0.000000 13 C 2.404954 2.691334 0.000000 14 H 2.691864 2.534016 1.073081 0.000000 15 H 1.074379 1.810298 3.372109 3.746609 0.000000 16 H 3.369097 3.744594 1.074783 1.809381 4.243881 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 1.447674 -0.003869 -0.295902 2 1 0 1.818899 -0.003669 -1.305233 3 6 0 1.047147 1.202930 0.253574 4 1 0 0.889234 1.268015 1.313037 5 6 0 1.053663 -1.202171 0.254754 6 1 0 0.877141 -1.266356 1.310481 7 1 0 1.355916 2.120614 -0.213043 8 1 0 1.349787 -2.123174 -0.212539 9 6 0 -1.447935 -0.001325 0.295872 10 1 0 -1.819119 -0.000387 1.305213 11 6 0 -1.056033 -1.200345 -0.254730 12 1 0 -0.879691 -1.265048 -1.310458 13 6 0 -1.044763 1.204583 -0.253598 14 1 0 -0.885897 1.268960 -1.312900 15 1 0 -1.353266 -2.120826 0.212876 16 1 0 -1.351516 2.123054 0.212741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6038766 3.7102472 2.3560247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6058226163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616493678 A.U. after 11 cycles Convg = 0.5809D-08 -V/T = 2.0019 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 -0.004286000 0.000819655 -0.001859550 2 1 0.000435612 0.000005326 -0.000238170 3 6 -0.010318445 0.002768960 -0.002163481 4 1 -0.000748318 0.000454399 0.000093703 5 6 -0.004666991 -0.003444001 -0.000708442 6 1 -0.000820390 -0.000444397 0.000380194 7 1 -0.000829034 0.000632386 0.000447719 8 1 -0.000771624 -0.000798130 0.000369698 9 6 0.004348692 0.000824079 0.001880031 10 1 -0.000445518 0.000008081 0.000234694 11 6 0.004697007 -0.003489298 0.000727006 12 1 0.000818861 -0.000440089 -0.000373775 13 6 0.010359177 0.002782444 0.002192274 14 1 0.000700471 0.000482256 -0.000138999 15 1 0.000731961 -0.000797847 -0.000385875 16 1 0.000794539 0.000636179 -0.000457028 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359177 RMS 0.002748000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004933934 RMS 0.001697876 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04033 0.00228 0.01602 0.01705 0.01725 Eigenvalues --- 0.01849 0.02042 0.02082 0.02176 0.02362 Eigenvalues --- 0.02432 0.02452 0.02637 0.02683 0.02694 Eigenvalues --- 0.03030 0.10253 0.12815 0.13712 0.14356 Eigenvalues --- 0.14898 0.15047 0.15316 0.15344 0.15582 Eigenvalues --- 0.15690 0.15953 0.18872 0.32644 0.32935 Eigenvalues --- 0.33435 0.33656 0.33822 0.34888 0.35798 Eigenvalues --- 0.36472 0.36483 0.36652 0.43117 0.44874 Eigenvalues --- 0.44914 0.467401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R24 1 0.38106 -0.37030 -0.22424 -0.22405 0.21508 R13 D16 D4 D14 D2 1 0.21474 0.16461 0.16442 0.16328 0.16314 RFO step: Lambda0=1.089154966D-04 Lambda=-5.72992516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.02199494 RMS(Int)= 0.00013566 Iteration 2 RMS(Cart)= 0.00007567 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R2 2.61760 0.00453 0.00000 0.00789 0.00786 2.62546 R3 2.60096 0.00493 0.00000 0.01228 0.01224 2.61320 R4 5.24439 -0.00164 0.00000 -0.07858 -0.07855 5.16584 R5 5.35714 0.00042 0.00000 -0.03692 -0.03689 5.32025 R6 5.23505 -0.00248 0.00000 -0.07256 -0.07254 5.16251 R7 5.37823 0.00044 0.00000 -0.03876 -0.03872 5.33952 R8 2.02794 0.00091 0.00000 0.00037 0.00037 2.02831 R9 2.03110 0.00124 0.00000 0.00195 0.00196 2.03305 R10 5.23609 -0.00250 0.00000 -0.07298 -0.07296 5.16314 R11 4.06766 -0.00418 0.00000 -0.08445 -0.08452 3.98314 R12 4.70343 -0.00153 0.00000 -0.04668 -0.04669 4.65674 R13 4.85549 -0.00197 0.00000 -0.08395 -0.08396 4.77153 R14 5.38098 0.00040 0.00000 -0.03966 -0.03962 5.34136 R15 4.70489 -0.00155 0.00000 -0.04714 -0.04714 4.65775 R16 2.02636 0.00081 0.00000 0.00087 0.00086 2.02722 R17 2.03029 0.00096 0.00000 0.00207 0.00207 2.03236 R18 5.24436 -0.00164 0.00000 -0.07855 -0.07852 5.16584 R19 4.10136 -0.00249 0.00000 -0.09890 -0.09899 4.00237 R20 4.70223 -0.00078 0.00000 -0.05020 -0.05021 4.65202 R21 4.86911 -0.00113 0.00000 -0.09326 -0.09327 4.77584 R22 5.35687 0.00043 0.00000 -0.03683 -0.03680 5.32007 R23 4.70212 -0.00077 0.00000 -0.05019 -0.05019 4.65192 R24 4.85627 -0.00200 0.00000 -0.08445 -0.08446 4.77181 R25 4.86998 -0.00116 0.00000 -0.09368 -0.09369 4.77629 R26 2.03227 0.00037 0.00000 0.00023 0.00023 2.03249 R27 2.60097 0.00493 0.00000 0.01229 0.01225 2.61322 R28 2.61758 0.00454 0.00000 0.00792 0.00788 2.62546 R29 2.02637 0.00080 0.00000 0.00086 0.00086 2.02722 R30 2.03028 0.00094 0.00000 0.00207 0.00208 2.03236 R31 2.02783 0.00093 0.00000 0.00041 0.00040 2.02823 R32 2.03104 0.00123 0.00000 0.00197 0.00197 2.03302 A1 2.06230 -0.00114 0.00000 -0.00263 -0.00264 2.05966 A2 2.06515 -0.00114 0.00000 -0.00319 -0.00320 2.06195 A3 2.11417 0.00267 0.00000 0.00278 0.00276 2.11694 A4 2.07947 -0.00021 0.00000 0.00082 0.00080 2.08026 A5 2.08126 0.00047 0.00000 0.00049 0.00048 2.08173 A6 2.00325 -0.00066 0.00000 -0.00596 -0.00596 1.99729 A7 2.08648 0.00003 0.00000 -0.00106 -0.00112 2.08536 A8 2.08681 0.00087 0.00000 -0.00069 -0.00074 2.08607 A9 2.00675 -0.00072 0.00000 -0.00721 -0.00727 1.99949 A10 2.06518 -0.00114 0.00000 -0.00320 -0.00321 2.06197 A11 2.06236 -0.00115 0.00000 -0.00264 -0.00266 2.05971 A12 2.11396 0.00268 0.00000 0.00286 0.00284 2.11680 A13 2.08661 0.00002 0.00000 -0.00111 -0.00117 2.08544 A14 2.08688 0.00087 0.00000 -0.00073 -0.00078 2.08609 A15 2.00678 -0.00072 0.00000 -0.00723 -0.00729 1.99950 A16 2.07934 -0.00020 0.00000 0.00082 0.00080 2.08014 A17 2.08149 0.00047 0.00000 0.00040 0.00039 2.08189 A18 2.00348 -0.00067 0.00000 -0.00602 -0.00603 1.99745 D1 -2.89926 0.00074 0.00000 0.00715 0.00714 -2.89212 D2 -0.28887 -0.00027 0.00000 -0.00419 -0.00418 -0.29305 D3 0.55317 -0.00046 0.00000 0.01880 0.01875 0.57192 D4 -3.11963 -0.00147 0.00000 0.00746 0.00744 -3.11219 D5 2.91888 -0.00012 0.00000 -0.01221 -0.01219 2.90669 D6 0.27300 -0.00031 0.00000 0.00987 0.00984 0.28284 D7 -0.53404 0.00108 0.00000 -0.02377 -0.02372 -0.55776 D8 3.10326 0.00089 0.00000 -0.00170 -0.00169 3.10157 D9 2.91882 -0.00013 0.00000 -0.01226 -0.01224 2.90658 D10 0.27243 -0.00030 0.00000 0.01009 0.01007 0.28250 D11 -0.53454 0.00108 0.00000 -0.02360 -0.02355 -0.55809 D12 3.10226 0.00091 0.00000 -0.00125 -0.00124 3.10101 D13 -2.90026 0.00076 0.00000 0.00749 0.00748 -2.89278 D14 -0.28910 -0.00027 0.00000 -0.00418 -0.00417 -0.29326 D15 0.55261 -0.00046 0.00000 0.01892 0.01887 0.57148 D16 -3.11941 -0.00148 0.00000 0.00725 0.00723 -3.11218 Item Value Threshold Converged? Maximum Force 0.004934 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.051620 0.001800 NO RMS Displacement 0.022027 0.001200 NO Predicted change in Energy=-1.960626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423534 -0.003729 -0.304616 2 1 0 1.781477 -0.004057 -1.318860 3 6 0 1.026102 1.208057 0.246629 4 1 0 0.887731 1.279763 1.308589 5 6 0 1.028244 -1.208192 0.247908 6 1 0 0.875897 -1.278295 1.307478 7 1 0 1.330082 2.125711 -0.225546 8 1 0 1.321827 -2.129222 -0.223438 9 6 0 -1.423551 -0.000591 0.304641 10 1 0 -1.781517 -0.000037 1.318873 11 6 0 -1.030892 -1.205968 -0.247788 12 1 0 -0.878760 -1.276590 -1.307356 13 6 0 -1.023144 1.210187 -0.246671 14 1 0 -0.884029 1.281197 -1.308536 15 1 0 -1.326229 -2.126321 0.223781 16 1 0 -1.324967 2.128684 0.225208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075553 0.000000 3 C 1.389333 2.119096 0.000000 4 H 2.129992 3.057853 1.073335 0.000000 5 C 1.382848 2.114725 2.416250 2.708266 0.000000 6 H 2.126799 3.056372 2.707381 2.558086 1.072759 7 H 2.132955 2.436187 1.075844 1.806896 3.380854 8 H 2.129473 2.434657 3.383171 3.762542 1.075479 9 C 2.911546 3.592767 2.732215 2.826525 2.733645 10 H 3.592782 4.433123 3.239124 2.960216 3.240580 11 C 2.733645 3.240557 3.209858 3.504609 2.117961 12 H 2.815354 2.948955 3.495259 4.061847 2.461745 13 C 2.731882 3.238809 2.107785 2.464776 3.209572 14 H 2.825551 2.959208 2.464242 3.160456 3.503764 15 H 3.513659 4.067134 4.080694 4.204740 2.527268 16 H 3.518828 4.072190 2.524983 2.605843 4.083241 6 7 8 9 10 6 H 0.000000 7 H 3.760812 0.000000 8 H 1.807383 4.254941 0.000000 9 C 2.815257 3.519198 3.513835 0.000000 10 H 2.948885 4.072601 4.067296 1.075550 0.000000 11 C 2.461693 4.083476 2.527504 1.382856 2.114742 12 H 3.148997 4.198208 2.597007 2.126853 3.056409 13 C 3.494893 2.525135 4.080573 1.389336 2.119127 14 H 4.061019 2.605448 4.204069 2.129884 3.057830 15 H 2.596711 5.033653 2.685556 2.129492 2.434666 16 H 4.197930 2.693042 5.033544 2.133036 2.436390 11 12 13 14 15 11 C 0.000000 12 H 1.072761 0.000000 13 C 2.416167 2.707389 0.000000 14 H 2.707904 2.557792 1.073291 0.000000 15 H 1.075477 1.807388 3.383115 3.762275 0.000000 16 H 3.380844 3.760817 1.075827 1.806940 4.255005 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 1.425645 -0.003256 -0.294259 2 1 0 1.790965 -0.003448 -1.305870 3 6 0 1.023823 1.208391 0.254101 4 1 0 0.877700 1.280029 1.315027 5 6 0 1.026725 -1.207857 0.255347 6 1 0 0.866689 -1.278033 1.313778 7 1 0 1.330942 2.126152 -0.215829 8 1 0 1.324026 -2.128783 -0.213867 9 6 0 -1.425803 -0.001038 0.294248 10 1 0 -1.791145 -0.000621 1.305847 11 6 0 -1.028747 -1.206278 -0.255331 12 1 0 -0.868880 -1.276827 -1.313765 13 6 0 -1.021777 1.209879 -0.254109 14 1 0 -0.874955 1.280957 -1.314932 15 1 0 -1.327217 -2.126735 0.214056 16 1 0 -1.327320 2.128270 0.215578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668517 3.8386316 2.3975688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5499234474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618103597 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.0020 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 -0.001528107 0.000880881 0.000719231 2 1 0.000321978 -0.000012118 -0.000185669 3 6 -0.007095212 -0.001139026 -0.003973670 4 1 -0.000905736 0.000052105 0.000162353 5 6 -0.003310171 0.000386125 -0.002693173 6 1 -0.000817829 -0.000030065 0.000376096 7 1 -0.000177755 -0.000305549 0.000413288 8 1 -0.000091714 0.000165635 0.000318203 9 6 0.001569678 0.000887395 -0.000712579 10 1 -0.000327771 -0.000009530 0.000184071 11 6 0.003328441 0.000363537 0.002707417 12 1 0.000819697 -0.000027615 -0.000372215 13 6 0.007111338 -0.001149630 0.003995844 14 1 0.000871586 0.000073115 -0.000195049 15 1 0.000071310 0.000166084 -0.000327240 16 1 0.000160268 -0.000301344 -0.000416907 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111338 RMS 0.001957860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002235159 RMS 0.000693543 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04027 0.00242 0.01601 0.01710 0.01727 Eigenvalues --- 0.01934 0.02043 0.02086 0.02181 0.02417 Eigenvalues --- 0.02440 0.02471 0.02663 0.02714 0.02826 Eigenvalues --- 0.03007 0.10183 0.12832 0.13643 0.14288 Eigenvalues --- 0.14889 0.15032 0.15311 0.15358 0.15568 Eigenvalues --- 0.15677 0.15944 0.18917 0.32569 0.32793 Eigenvalues --- 0.33173 0.33384 0.33751 0.34828 0.35762 Eigenvalues --- 0.36466 0.36483 0.36614 0.43258 0.44852 Eigenvalues --- 0.44995 0.466811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R24 1 0.38083 -0.37127 -0.22312 -0.22294 0.21717 R13 D16 D4 D14 D2 1 0.21679 0.16436 0.16419 0.16189 0.16175 RFO step: Lambda0=4.799780982D-05 Lambda=-3.35791516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01796769 RMS(Int)= 0.00020225 Iteration 2 RMS(Cart)= 0.00016463 RMS(Int)= 0.00010228 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R2 2.62546 -0.00059 0.00000 -0.00238 -0.00241 2.62305 R3 2.61320 -0.00002 0.00000 0.00225 0.00222 2.61542 R4 5.16584 -0.00045 0.00000 -0.04383 -0.04389 5.12195 R5 5.32025 -0.00059 0.00000 -0.04310 -0.04297 5.27728 R6 5.16251 -0.00109 0.00000 -0.03998 -0.04002 5.12249 R7 5.33952 -0.00062 0.00000 -0.04702 -0.04690 5.29262 R8 2.02831 0.00131 0.00000 0.00272 0.00273 2.03104 R9 2.03305 -0.00008 0.00000 -0.00075 -0.00074 2.03231 R10 5.16314 -0.00109 0.00000 -0.04015 -0.04020 5.12294 R11 3.98314 -0.00224 0.00000 -0.08845 -0.08842 3.89472 R12 4.65674 -0.00161 0.00000 -0.08988 -0.08996 4.56678 R13 4.77153 -0.00070 0.00000 -0.05781 -0.05782 4.71370 R14 5.34136 -0.00064 0.00000 -0.04781 -0.04769 5.29367 R15 4.65775 -0.00162 0.00000 -0.09040 -0.09048 4.56727 R16 2.02722 0.00115 0.00000 0.00310 0.00311 2.03033 R17 2.03236 -0.00022 0.00000 -0.00034 -0.00034 2.03202 R18 5.16584 -0.00046 0.00000 -0.04388 -0.04394 5.12190 R19 4.00237 -0.00109 0.00000 -0.09914 -0.09915 3.90322 R20 4.65202 -0.00097 0.00000 -0.08995 -0.09002 4.56200 R21 4.77584 -0.00014 0.00000 -0.06401 -0.06400 4.71184 R22 5.32007 -0.00059 0.00000 -0.04308 -0.04294 5.27712 R23 4.65192 -0.00097 0.00000 -0.08990 -0.08997 4.56195 R24 4.77181 -0.00072 0.00000 -0.05775 -0.05776 4.71405 R25 4.77629 -0.00015 0.00000 -0.06415 -0.06415 4.71215 R26 2.03249 0.00028 0.00000 0.00037 0.00037 2.03286 R27 2.61322 -0.00003 0.00000 0.00224 0.00221 2.61543 R28 2.62546 -0.00059 0.00000 -0.00239 -0.00242 2.62305 R29 2.02722 0.00114 0.00000 0.00311 0.00311 2.03034 R30 2.03236 -0.00023 0.00000 -0.00033 -0.00033 2.03203 R31 2.02823 0.00133 0.00000 0.00276 0.00276 2.03099 R32 2.03302 -0.00008 0.00000 -0.00072 -0.00071 2.03231 A1 2.05966 0.00000 0.00000 0.00209 0.00206 2.06172 A2 2.06195 -0.00003 0.00000 0.00144 0.00141 2.06336 A3 2.11694 -0.00001 0.00000 -0.00989 -0.01007 2.10686 A4 2.08026 -0.00022 0.00000 -0.00397 -0.00414 2.07612 A5 2.08173 -0.00018 0.00000 -0.00473 -0.00484 2.07690 A6 1.99729 -0.00027 0.00000 -0.00517 -0.00528 1.99201 A7 2.08536 -0.00005 0.00000 -0.00571 -0.00599 2.07937 A8 2.08607 0.00006 0.00000 -0.00591 -0.00610 2.07997 A9 1.99949 -0.00027 0.00000 -0.00593 -0.00615 1.99333 A10 2.06197 -0.00004 0.00000 0.00142 0.00139 2.06336 A11 2.05971 -0.00001 0.00000 0.00206 0.00204 2.06174 A12 2.11680 0.00000 0.00000 -0.00985 -0.01003 2.10677 A13 2.08544 -0.00006 0.00000 -0.00573 -0.00601 2.07943 A14 2.08609 0.00006 0.00000 -0.00591 -0.00610 2.07999 A15 1.99950 -0.00027 0.00000 -0.00592 -0.00614 1.99336 A16 2.08014 -0.00021 0.00000 -0.00392 -0.00410 2.07605 A17 2.08189 -0.00018 0.00000 -0.00479 -0.00489 2.07699 A18 1.99745 -0.00028 0.00000 -0.00522 -0.00533 1.99212 D1 -2.89212 0.00083 0.00000 0.01587 0.01582 -2.87630 D2 -0.29305 -0.00059 0.00000 -0.01360 -0.01356 -0.30661 D3 0.57192 0.00099 0.00000 0.03782 0.03772 0.60964 D4 -3.11219 -0.00043 0.00000 0.00835 0.00834 -3.10385 D5 2.90669 -0.00042 0.00000 -0.02115 -0.02108 2.88561 D6 0.28284 0.00021 0.00000 0.01808 0.01800 0.30084 D7 -0.55776 -0.00057 0.00000 -0.04302 -0.04288 -0.60064 D8 3.10157 0.00006 0.00000 -0.00378 -0.00380 3.09777 D9 2.90658 -0.00042 0.00000 -0.02101 -0.02093 2.88565 D10 0.28250 0.00022 0.00000 0.01825 0.01817 0.30067 D11 -0.55809 -0.00057 0.00000 -0.04288 -0.04274 -0.60083 D12 3.10101 0.00007 0.00000 -0.00362 -0.00364 3.09737 D13 -2.89278 0.00084 0.00000 0.01612 0.01607 -2.87671 D14 -0.29326 -0.00059 0.00000 -0.01353 -0.01349 -0.30675 D15 0.57148 0.00100 0.00000 0.03808 0.03798 0.60946 D16 -3.11218 -0.00044 0.00000 0.00843 0.00842 -3.10377 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.045194 0.001800 NO RMS Displacement 0.017991 0.001200 NO Predicted change in Energy=-1.207247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422377 -0.003165 -0.309533 2 1 0 1.793974 -0.003986 -1.319061 3 6 0 1.005217 1.204342 0.233244 4 1 0 0.867354 1.276784 1.296681 5 6 0 1.004364 -1.204943 0.234998 6 1 0 0.857424 -1.275139 1.296989 7 1 0 1.318432 2.121445 -0.233036 8 1 0 1.309633 -2.125334 -0.229710 9 6 0 -1.422320 -0.000003 0.309552 10 1 0 -1.793843 0.000116 1.319106 11 6 0 -1.006977 -1.202765 -0.234860 12 1 0 -0.860218 -1.273466 -1.296846 13 6 0 -1.002273 1.206453 -0.233331 14 1 0 -0.863971 1.278307 -1.296724 15 1 0 -1.314085 -2.122443 0.230063 16 1 0 -1.313284 2.124397 0.232768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075748 0.000000 3 C 1.388057 2.119397 0.000000 4 H 2.127496 3.056322 1.074780 0.000000 5 C 1.384022 2.116809 2.409285 2.702759 0.000000 6 H 2.125559 3.055597 2.702078 2.551943 1.074404 7 H 2.128527 2.433732 1.075453 1.804704 3.373803 8 H 2.126661 2.433391 3.375461 3.754982 1.075297 9 C 2.911284 3.605127 2.710942 2.801289 2.710393 10 H 3.605072 4.453355 3.234809 2.951670 3.233793 11 C 2.710420 3.233866 3.172099 3.465097 2.065493 12 H 2.792614 2.942245 3.458404 4.026744 2.414106 13 C 2.710703 3.234651 2.060998 2.416897 3.171869 14 H 2.800733 2.951177 2.416638 3.118211 3.464589 15 H 3.502960 4.067883 4.055449 4.177451 2.493399 16 H 3.507770 4.073480 2.494383 2.570125 4.056599 6 7 8 9 10 6 H 0.000000 7 H 3.753704 0.000000 8 H 1.805030 4.246790 0.000000 9 C 2.792532 3.508086 3.503056 0.000000 10 H 2.942105 4.073749 4.067915 1.075746 0.000000 11 C 2.414082 4.056834 2.493560 1.384027 2.116812 12 H 3.110993 4.171766 2.563730 2.125601 3.055630 13 C 3.458129 2.494570 4.055334 1.388056 2.119409 14 H 4.026244 2.570058 4.177062 2.127429 3.056305 15 H 2.563534 5.015495 2.663700 2.126683 2.433400 16 H 4.171497 2.672622 5.015356 2.128582 2.433852 11 12 13 14 15 11 C 0.000000 12 H 1.074407 0.000000 13 C 2.409224 2.702082 0.000000 14 H 2.702540 2.551776 1.074754 0.000000 15 H 1.075302 1.805051 3.375427 3.754834 0.000000 16 H 3.373798 3.753726 1.075452 1.804743 4.246840 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 1.428607 -0.002596 -0.278978 2 1 0 1.821765 -0.003244 -1.280307 3 6 0 0.999424 1.204731 0.254748 4 1 0 0.838762 1.277092 1.314986 5 6 0 0.999492 -1.204553 0.256444 6 1 0 0.829843 -1.274835 1.315040 7 1 0 1.322200 2.121971 -0.204693 8 1 0 1.315022 -2.124812 -0.201626 9 6 0 -1.428711 -0.000581 0.278967 10 1 0 -1.821796 -0.000634 1.280322 11 6 0 -1.001312 -1.203164 -0.256434 12 1 0 -0.831787 -1.273780 -1.315030 13 6 0 -0.997600 1.206056 -0.254765 14 1 0 -0.836558 1.277991 -1.314947 15 1 0 -1.317953 -2.122975 0.201782 16 1 0 -1.318899 2.123865 0.204573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018639 3.9212364 2.4314698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7235960213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618965966 A.U. after 11 cycles Convg = 0.3827D-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 -0.002688088 0.000823368 -0.001313640 2 1 0.000102839 -0.000027967 -0.000126361 3 6 -0.003854720 0.001035117 0.000904268 4 1 0.000096878 0.000122872 -0.000597457 5 6 -0.001764413 -0.001838989 0.001638286 6 1 0.000197508 -0.000108641 -0.000448622 7 1 -0.000442480 0.000423461 0.000156820 8 1 -0.000302252 -0.000435877 0.000138134 9 6 0.002721786 0.000822856 0.001322839 10 1 -0.000109160 -0.000026908 0.000124462 11 6 0.001774914 -0.001857243 -0.001627456 12 1 -0.000199558 -0.000105946 0.000452399 13 6 0.003864965 0.001048589 -0.000888602 14 1 -0.000115421 0.000138335 0.000578142 15 1 0.000288206 -0.000431646 -0.000147666 16 1 0.000428998 0.000418617 -0.000165545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864965 RMS 0.001242950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002616814 RMS 0.000846756 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04008 0.00396 0.01598 0.01713 0.01726 Eigenvalues --- 0.01968 0.02045 0.02089 0.02194 0.02458 Eigenvalues --- 0.02473 0.02518 0.02723 0.02785 0.02943 Eigenvalues --- 0.03216 0.09806 0.12845 0.13544 0.14187 Eigenvalues --- 0.14717 0.14877 0.15250 0.15324 0.15496 Eigenvalues --- 0.15638 0.15883 0.18853 0.32397 0.32672 Eigenvalues --- 0.33137 0.33375 0.33672 0.34757 0.35744 Eigenvalues --- 0.36470 0.36483 0.36669 0.43250 0.44847 Eigenvalues --- 0.44999 0.466251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R24 1 0.37848 -0.37573 -0.22802 -0.22783 0.21310 R13 D16 D4 D14 D2 1 0.21275 0.16305 0.16291 0.16060 0.16048 RFO step: Lambda0=1.207233237D-05 Lambda=-1.49704353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.02355441 RMS(Int)= 0.00017285 Iteration 2 RMS(Cart)= 0.00011060 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00020 0.00020 2.03307 R2 2.62305 0.00204 0.00000 0.00485 0.00487 2.62791 R3 2.61542 0.00262 0.00000 0.00822 0.00823 2.62365 R4 5.12195 -0.00104 0.00000 -0.08493 -0.08491 5.03704 R5 5.27728 0.00032 0.00000 -0.03476 -0.03480 5.24248 R6 5.12249 -0.00148 0.00000 -0.08515 -0.08516 5.03733 R7 5.29262 0.00022 0.00000 -0.04272 -0.04274 5.24988 R8 2.03104 -0.00063 0.00000 -0.00307 -0.00307 2.02797 R9 2.03231 0.00076 0.00000 0.00165 0.00166 2.03397 R10 5.12294 -0.00149 0.00000 -0.08566 -0.08567 5.03727 R11 3.89472 -0.00154 0.00000 -0.08673 -0.08669 3.80803 R12 4.56678 -0.00003 0.00000 -0.03040 -0.03039 4.53639 R13 4.71370 -0.00101 0.00000 -0.09128 -0.09129 4.62241 R14 5.29367 0.00020 0.00000 -0.04368 -0.04370 5.24997 R15 4.56727 -0.00003 0.00000 -0.03079 -0.03078 4.53650 R16 2.03033 -0.00073 0.00000 -0.00269 -0.00268 2.02765 R17 2.03202 0.00060 0.00000 0.00160 0.00161 2.03362 R18 5.12190 -0.00104 0.00000 -0.08480 -0.08478 5.03712 R19 3.90322 -0.00093 0.00000 -0.09180 -0.09175 3.81146 R20 4.56200 0.00034 0.00000 -0.02978 -0.02977 4.53223 R21 4.71184 -0.00064 0.00000 -0.08970 -0.08971 4.62213 R22 5.27712 0.00032 0.00000 -0.03461 -0.03465 5.24247 R23 4.56195 0.00034 0.00000 -0.02980 -0.02978 4.53217 R24 4.71405 -0.00102 0.00000 -0.09172 -0.09172 4.62233 R25 4.71215 -0.00065 0.00000 -0.08990 -0.08991 4.62223 R26 2.03286 0.00015 0.00000 0.00021 0.00021 2.03307 R27 2.61543 0.00262 0.00000 0.00821 0.00823 2.62366 R28 2.62305 0.00205 0.00000 0.00487 0.00488 2.62792 R29 2.03034 -0.00073 0.00000 -0.00269 -0.00269 2.02765 R30 2.03203 0.00059 0.00000 0.00159 0.00160 2.03362 R31 2.03099 -0.00062 0.00000 -0.00303 -0.00303 2.02796 R32 2.03231 0.00075 0.00000 0.00164 0.00164 2.03395 A1 2.06172 -0.00043 0.00000 0.00023 0.00020 2.06192 A2 2.06336 -0.00050 0.00000 -0.00071 -0.00074 2.06262 A3 2.10686 0.00118 0.00000 -0.00266 -0.00266 2.10421 A4 2.07612 -0.00004 0.00000 -0.00069 -0.00070 2.07542 A5 2.07690 0.00028 0.00000 -0.00080 -0.00083 2.07607 A6 1.99201 -0.00031 0.00000 -0.00507 -0.00510 1.98691 A7 2.07937 0.00002 0.00000 -0.00252 -0.00257 2.07680 A8 2.07997 0.00037 0.00000 -0.00228 -0.00236 2.07761 A9 1.99333 -0.00026 0.00000 -0.00585 -0.00594 1.98739 A10 2.06336 -0.00050 0.00000 -0.00071 -0.00074 2.06262 A11 2.06174 -0.00043 0.00000 0.00022 0.00019 2.06193 A12 2.10677 0.00119 0.00000 -0.00259 -0.00258 2.10419 A13 2.07943 0.00002 0.00000 -0.00256 -0.00262 2.07681 A14 2.07999 0.00037 0.00000 -0.00231 -0.00239 2.07760 A15 1.99336 -0.00026 0.00000 -0.00588 -0.00597 1.98739 A16 2.07605 -0.00004 0.00000 -0.00064 -0.00066 2.07539 A17 2.07699 0.00028 0.00000 -0.00086 -0.00090 2.07610 A18 1.99212 -0.00031 0.00000 -0.00515 -0.00518 1.98694 D1 -2.87630 0.00020 0.00000 0.00484 0.00484 -2.87146 D2 -0.30661 -0.00003 0.00000 -0.00912 -0.00912 -0.31573 D3 0.60964 -0.00052 0.00000 0.01517 0.01518 0.62481 D4 -3.10385 -0.00075 0.00000 0.00120 0.00121 -3.10264 D5 2.88561 0.00006 0.00000 -0.00982 -0.00982 2.87579 D6 0.30084 -0.00012 0.00000 0.01279 0.01278 0.31361 D7 -0.60064 0.00079 0.00000 -0.01997 -0.01998 -0.62062 D8 3.09777 0.00061 0.00000 0.00263 0.00261 3.10038 D9 2.88565 0.00005 0.00000 -0.00988 -0.00989 2.87576 D10 0.30067 -0.00012 0.00000 0.01294 0.01293 0.31360 D11 -0.60083 0.00079 0.00000 -0.01982 -0.01983 -0.62066 D12 3.09737 0.00062 0.00000 0.00300 0.00299 3.10036 D13 -2.87671 0.00021 0.00000 0.00515 0.00515 -2.87157 D14 -0.30675 -0.00003 0.00000 -0.00904 -0.00904 -0.31579 D15 0.60946 -0.00052 0.00000 0.01526 0.01527 0.62472 D16 -3.10377 -0.00076 0.00000 0.00107 0.00108 -3.10269 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.070469 0.001800 NO RMS Displacement 0.023599 0.001200 NO Predicted change in Energy=-7.012028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397062 -0.002325 -0.306870 2 1 0 1.756787 -0.002666 -1.320803 3 6 0 0.979855 1.206009 0.240601 4 1 0 0.858944 1.279400 1.304395 5 6 0 0.978136 -1.207472 0.240592 6 1 0 0.852935 -1.280114 1.303770 7 1 0 1.290913 2.124554 -0.226307 8 1 0 1.284751 -2.127634 -0.225653 9 6 0 -1.396847 0.000871 0.306919 10 1 0 -1.756552 0.001457 1.320859 11 6 0 -0.980609 -1.205275 -0.240399 12 1 0 -0.855612 -1.278346 -1.303571 13 6 0 -0.976941 1.208200 -0.240722 14 1 0 -0.855804 1.281121 -1.304515 15 1 0 -1.289254 -2.124688 0.225984 16 1 0 -1.285959 2.127508 0.226018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.390632 2.121910 0.000000 4 H 2.128043 3.056384 1.073155 0.000000 5 C 1.388378 2.120333 2.413482 2.707474 0.000000 6 H 2.126731 3.055684 2.706888 2.559521 1.072987 7 H 2.131049 2.437217 1.076330 1.801092 3.379086 8 H 2.129823 2.436732 3.379871 3.759021 1.076148 9 C 2.860537 3.548929 2.665608 2.778162 2.665528 10 H 3.548915 4.395674 3.178966 2.911053 3.179152 11 C 2.665489 3.179132 3.144689 3.456002 2.016938 12 H 2.774199 2.907282 3.453321 4.035251 2.398352 13 C 2.665640 3.179000 2.015124 2.400610 3.144751 14 H 2.778117 2.911015 2.400557 3.121983 3.455979 15 H 3.464774 4.021679 4.030212 4.167198 2.445927 16 H 3.466809 4.023506 2.446076 2.546133 4.030935 6 7 8 9 10 6 H 0.000000 7 H 3.758288 0.000000 8 H 1.801080 4.252192 0.000000 9 C 2.774194 3.466758 3.464842 0.000000 10 H 2.907257 4.023469 4.021722 1.075854 0.000000 11 C 2.398321 4.030853 2.445980 1.388380 2.120334 12 H 3.117268 4.165069 2.542508 2.126737 3.055687 13 C 3.453347 2.446032 4.030293 1.390638 2.121923 14 H 4.035204 2.546038 4.167196 2.128024 3.056383 15 H 2.542421 4.991782 2.613329 2.129819 2.436722 16 H 4.165130 2.616272 4.991872 2.131062 2.437258 11 12 13 14 15 11 C 0.000000 12 H 1.072986 0.000000 13 C 2.413478 2.706895 0.000000 14 H 2.707413 2.559467 1.073149 0.000000 15 H 1.076148 1.801077 3.379866 3.758968 0.000000 16 H 3.379087 3.758282 1.076321 1.801093 4.252198 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 1.401954 -0.000265 -0.283172 2 1 0 1.778810 -0.000003 -1.290863 3 6 0 0.973754 1.207414 0.257210 4 1 0 0.834724 1.280549 1.318805 5 6 0 0.975581 -1.206067 0.257053 6 1 0 0.832487 -1.278971 1.317953 7 1 0 1.291330 2.126449 -0.204315 8 1 0 1.291404 -2.125743 -0.203974 9 6 0 -1.401957 -0.001216 0.283181 10 1 0 -1.778795 -0.001233 1.290880 11 6 0 -0.974733 -1.206710 -0.257063 12 1 0 -0.831629 -1.279519 -1.317968 13 6 0 -0.974605 1.206768 -0.257206 14 1 0 -0.835565 1.279945 -1.318790 15 1 0 -1.289887 -2.126609 0.203977 16 1 0 -1.292839 2.125588 0.204275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802470 4.0656656 2.4845048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0262065376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619203287 A.U. after 11 cycles Convg = 0.5219D-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 0.002350447 0.000586586 0.000665678 2 1 0.000096002 0.000007659 0.000068296 3 6 -0.000023395 -0.000638007 -0.003326882 4 1 -0.000762066 -0.000023034 0.000776419 5 6 0.000997151 0.000133921 -0.002599324 6 1 -0.000668527 0.000017461 0.000856723 7 1 0.000451033 -0.000243053 0.000296030 8 1 0.000473270 0.000161981 0.000220831 9 6 -0.002345465 0.000593538 -0.000668914 10 1 -0.000096961 0.000008954 -0.000069054 11 6 -0.001000625 0.000129986 0.002603063 12 1 0.000670590 0.000016869 -0.000856639 13 6 0.000026712 -0.000657085 0.003330007 14 1 0.000758176 -0.000021177 -0.000781703 15 1 -0.000475860 0.000162671 -0.000222218 16 1 -0.000450480 -0.000237269 -0.000292314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330007 RMS 0.001091945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001588627 RMS 0.000669620 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03999 0.00301 0.01596 0.01718 0.01729 Eigenvalues --- 0.01993 0.02045 0.02093 0.02197 0.02467 Eigenvalues --- 0.02504 0.02544 0.02755 0.02830 0.03114 Eigenvalues --- 0.03717 0.09857 0.12953 0.13506 0.14145 Eigenvalues --- 0.14737 0.14875 0.15294 0.15321 0.15490 Eigenvalues --- 0.15628 0.15897 0.18938 0.32332 0.32499 Eigenvalues --- 0.32803 0.32998 0.33595 0.34697 0.35673 Eigenvalues --- 0.36473 0.36483 0.36695 0.43394 0.44769 Eigenvalues --- 0.45172 0.465721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R24 1 0.37874 -0.37550 -0.22773 -0.22755 0.21528 R13 D16 D4 D14 D2 1 0.21491 0.16271 0.16258 0.15975 0.15964 RFO step: Lambda0=2.799681333D-06 Lambda=-4.42979721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01884394 RMS(Int)= 0.00020108 Iteration 2 RMS(Cart)= 0.00018781 RMS(Int)= 0.00006798 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00003 0.00000 -0.00012 -0.00012 2.03295 R2 2.62791 -0.00121 0.00000 -0.00118 -0.00115 2.62676 R3 2.62365 -0.00067 0.00000 0.00258 0.00260 2.62625 R4 5.03704 0.00130 0.00000 0.00541 0.00532 5.04236 R5 5.24248 -0.00030 0.00000 -0.02672 -0.02664 5.21584 R6 5.03733 0.00107 0.00000 0.00672 0.00663 5.04396 R7 5.24988 -0.00035 0.00000 -0.03254 -0.03247 5.21741 R8 2.02797 0.00158 0.00000 0.00425 0.00428 2.03225 R9 2.03397 -0.00057 0.00000 -0.00134 -0.00131 2.03266 R10 5.03727 0.00108 0.00000 0.00676 0.00668 5.04395 R11 3.80803 -0.00005 0.00000 -0.04114 -0.04086 3.76718 R12 4.53639 -0.00113 0.00000 -0.08088 -0.08097 4.45542 R13 4.62241 0.00063 0.00000 -0.01336 -0.01340 4.60901 R14 5.24997 -0.00035 0.00000 -0.03291 -0.03284 5.21712 R15 4.53650 -0.00113 0.00000 -0.08121 -0.08131 4.45519 R16 2.02765 0.00147 0.00000 0.00444 0.00446 2.03211 R17 2.03362 -0.00053 0.00000 -0.00097 -0.00095 2.03267 R18 5.03712 0.00130 0.00000 0.00523 0.00513 5.04225 R19 3.81146 0.00025 0.00000 -0.04597 -0.04574 3.76572 R20 4.53223 -0.00082 0.00000 -0.07669 -0.07677 4.45546 R21 4.62213 0.00075 0.00000 -0.01491 -0.01494 4.60719 R22 5.24247 -0.00030 0.00000 -0.02676 -0.02668 5.21579 R23 4.53217 -0.00082 0.00000 -0.07659 -0.07667 4.45550 R24 4.62233 0.00063 0.00000 -0.01319 -0.01324 4.60910 R25 4.62223 0.00074 0.00000 -0.01514 -0.01517 4.60706 R26 2.03307 -0.00003 0.00000 -0.00012 -0.00012 2.03295 R27 2.62366 -0.00067 0.00000 0.00258 0.00260 2.62626 R28 2.62792 -0.00121 0.00000 -0.00120 -0.00117 2.62675 R29 2.02765 0.00147 0.00000 0.00444 0.00447 2.03212 R30 2.03362 -0.00053 0.00000 -0.00097 -0.00095 2.03267 R31 2.02796 0.00159 0.00000 0.00427 0.00430 2.03226 R32 2.03395 -0.00057 0.00000 -0.00131 -0.00128 2.03267 A1 2.06192 0.00026 0.00000 0.00114 0.00115 2.06307 A2 2.06262 0.00026 0.00000 0.00093 0.00094 2.06356 A3 2.10421 -0.00065 0.00000 -0.00648 -0.00658 2.09763 A4 2.07542 -0.00025 0.00000 -0.00333 -0.00340 2.07202 A5 2.07607 0.00000 0.00000 0.00007 0.00004 2.07611 A6 1.98691 -0.00004 0.00000 -0.00277 -0.00277 1.98414 A7 2.07680 -0.00015 0.00000 -0.00462 -0.00472 2.07208 A8 2.07761 0.00004 0.00000 -0.00137 -0.00141 2.07620 A9 1.98739 -0.00003 0.00000 -0.00366 -0.00369 1.98370 A10 2.06262 0.00026 0.00000 0.00093 0.00094 2.06356 A11 2.06193 0.00025 0.00000 0.00113 0.00114 2.06307 A12 2.10419 -0.00065 0.00000 -0.00645 -0.00655 2.09764 A13 2.07681 -0.00015 0.00000 -0.00463 -0.00474 2.07207 A14 2.07760 0.00004 0.00000 -0.00135 -0.00140 2.07620 A15 1.98739 -0.00003 0.00000 -0.00365 -0.00369 1.98370 A16 2.07539 -0.00024 0.00000 -0.00329 -0.00337 2.07202 A17 2.07610 0.00000 0.00000 0.00002 0.00000 2.07609 A18 1.98694 -0.00004 0.00000 -0.00282 -0.00282 1.98412 D1 -2.87146 0.00031 0.00000 0.00691 0.00693 -2.86453 D2 -0.31573 -0.00022 0.00000 -0.00505 -0.00507 -0.32080 D3 0.62481 0.00067 0.00000 0.02049 0.02049 0.64531 D4 -3.10264 0.00014 0.00000 0.00853 0.00849 -3.09415 D5 2.87579 -0.00015 0.00000 -0.01147 -0.01146 2.86433 D6 0.31361 0.00012 0.00000 0.00766 0.00766 0.32128 D7 -0.62062 -0.00051 0.00000 -0.02501 -0.02499 -0.64561 D8 3.10038 -0.00024 0.00000 -0.00588 -0.00586 3.09452 D9 2.87576 -0.00015 0.00000 -0.01137 -0.01137 2.86440 D10 0.31360 0.00012 0.00000 0.00774 0.00774 0.32134 D11 -0.62066 -0.00051 0.00000 -0.02488 -0.02485 -0.64551 D12 3.10036 -0.00024 0.00000 -0.00577 -0.00574 3.09461 D13 -2.87157 0.00032 0.00000 0.00714 0.00716 -2.86440 D14 -0.31579 -0.00022 0.00000 -0.00494 -0.00496 -0.32075 D15 0.62472 0.00067 0.00000 0.02068 0.02068 0.64540 D16 -3.10269 0.00014 0.00000 0.00859 0.00856 -3.09413 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.057645 0.001800 NO RMS Displacement 0.018804 0.001200 NO Predicted change in Energy=-2.277425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408482 -0.001857 -0.314251 2 1 0 1.787292 -0.002509 -1.321143 3 6 0 0.972937 1.203876 0.223028 4 1 0 0.838589 1.276718 1.287537 5 6 0 0.969671 -1.205720 0.223870 6 1 0 0.835387 -1.277495 1.288384 7 1 0 1.289909 2.123370 -0.236374 8 1 0 1.284322 -2.126516 -0.234541 9 6 0 -1.408217 0.001341 0.314300 10 1 0 -1.786997 0.001693 1.321204 11 6 0 -0.972159 -1.203595 -0.223661 12 1 0 -0.838010 -1.275802 -1.288165 13 6 0 -0.969988 1.206009 -0.223174 14 1 0 -0.835622 1.278426 -1.287713 15 1 0 -1.288932 -2.123612 0.234851 16 1 0 -1.284861 2.126273 0.236143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075793 0.000000 3 C 1.390021 2.122028 0.000000 4 H 2.127264 3.056414 1.075423 0.000000 5 C 1.389753 2.122095 2.409598 2.703898 0.000000 6 H 2.127000 3.056361 2.703906 2.554215 1.075348 7 H 2.129956 2.437924 1.075635 1.800781 3.375976 8 H 2.129776 2.438256 3.376069 3.754651 1.075645 9 C 2.885979 3.589702 2.669141 2.760781 2.668244 10 H 3.589681 4.444947 3.204445 2.918994 3.203311 11 C 2.668301 3.203380 3.127114 3.422642 1.992735 12 H 2.760103 2.917974 3.422285 3.995069 2.357726 13 C 2.669148 3.204472 1.993504 2.357583 3.127069 14 H 2.760934 2.919176 2.357707 3.071628 3.422710 15 H 3.475543 4.047635 4.023477 4.146895 2.438019 16 H 3.476487 4.049071 2.438984 2.517184 4.023088 6 7 8 9 10 6 H 0.000000 7 H 3.754645 0.000000 8 H 1.800467 4.249890 0.000000 9 C 2.760077 3.476511 3.475452 0.000000 10 H 2.917927 4.049063 4.047544 1.075793 0.000000 11 C 2.357746 4.023159 2.437952 1.389755 2.122095 12 H 3.072274 4.145922 2.517564 2.126999 3.056366 13 C 3.422277 2.439028 4.023402 1.390017 2.122024 14 H 3.995157 2.517365 4.146922 2.127265 3.056405 15 H 2.517653 4.990925 2.615717 2.129781 2.438268 16 H 4.145878 2.617770 4.990838 2.129944 2.437897 11 12 13 14 15 11 C 0.000000 12 H 1.075350 0.000000 13 C 2.409604 2.703888 0.000000 14 H 2.703937 2.554229 1.075427 0.000000 15 H 1.075645 1.800470 3.376076 3.754671 0.000000 16 H 3.375977 3.754638 1.075641 1.800777 4.249887 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 -1.418447 -0.000567 0.265072 2 1 0 -1.832065 -0.000809 1.258173 3 6 0 -0.963366 1.204733 -0.256763 4 1 0 -0.791990 1.277385 -1.315955 5 6 0 -0.962281 -1.204865 -0.257416 6 1 0 -0.791103 -1.276830 -1.316611 7 1 0 -1.295288 2.124545 0.191302 8 1 0 -1.293537 -2.125344 0.189797 9 6 0 1.418419 0.000014 -0.265085 10 1 0 1.832007 -0.000045 -1.258199 11 6 0 0.962801 -1.204489 0.257415 12 1 0 0.791625 -1.276506 1.316607 13 6 0 0.962857 1.205116 0.256777 14 1 0 0.791596 1.277722 1.315994 15 1 0 1.294494 -2.124825 -0.189769 16 1 0 1.294366 2.125062 -0.191334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106330 4.0752655 2.4858305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3476349748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619036006 A.U. after 12 cycles Convg = 0.8909D-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 -0.001619111 0.000329737 -0.001036126 2 1 -0.000049178 -0.000028544 -0.000104516 3 6 0.001168113 0.000516756 0.004053851 4 1 0.001535696 0.000097686 -0.000573298 5 6 0.001093671 -0.000855313 0.004036757 6 1 0.001482042 -0.000080378 -0.000513654 7 1 0.000135700 0.000330382 -0.000151538 8 1 0.000166772 -0.000320625 -0.000168730 9 6 0.001612435 0.000321437 0.001033641 10 1 0.000049754 -0.000029339 0.000104856 11 6 -0.001093161 -0.000840610 -0.004037866 12 1 -0.001484693 -0.000077221 0.000513998 13 6 -0.001174680 0.000529876 -0.004054651 14 1 -0.001525397 0.000099085 0.000576697 15 1 -0.000162289 -0.000320529 0.000171335 16 1 -0.000135673 0.000327600 0.000149245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054651 RMS 0.001377817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001852592 RMS 0.000797249 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03988 0.00326 0.01594 0.01717 0.01727 Eigenvalues --- 0.02011 0.02048 0.02095 0.02205 0.02480 Eigenvalues --- 0.02530 0.02569 0.02784 0.02867 0.03158 Eigenvalues --- 0.04980 0.09470 0.12966 0.13421 0.14071 Eigenvalues --- 0.14567 0.14729 0.15170 0.15312 0.15422 Eigenvalues --- 0.15603 0.15822 0.18862 0.32207 0.32489 Eigenvalues --- 0.32982 0.33229 0.33568 0.34667 0.35696 Eigenvalues --- 0.36482 0.36483 0.37173 0.43410 0.44775 Eigenvalues --- 0.45361 0.465411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R25 R21 R24 1 0.38086 -0.37540 0.23146 0.23128 -0.21094 R13 D16 D4 R18 R4 1 -0.21057 -0.16221 -0.16209 0.16035 0.16017 RFO step: Lambda0=3.446027828D-08 Lambda=-6.73517140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01809074 RMS(Int)= 0.00011921 Iteration 2 RMS(Cart)= 0.00011051 RMS(Int)= 0.00005333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00008 0.00000 0.00011 0.00011 2.03306 R2 2.62676 0.00108 0.00000 -0.00269 -0.00272 2.62404 R3 2.62625 0.00135 0.00000 -0.00344 -0.00347 2.62279 R4 5.04236 -0.00090 0.00000 0.04184 0.04180 5.08416 R5 5.21584 0.00068 0.00000 0.04312 0.04321 5.25905 R6 5.04396 -0.00098 0.00000 0.04671 0.04669 5.09065 R7 5.21741 0.00063 0.00000 0.05319 0.05328 5.27069 R8 2.03225 -0.00185 0.00000 -0.00016 -0.00016 2.03209 R9 2.03266 0.00050 0.00000 0.00027 0.00027 2.03293 R10 5.04395 -0.00098 0.00000 0.04680 0.04679 5.09073 R11 3.76718 0.00037 0.00000 0.09099 0.09094 3.85811 R12 4.45542 0.00170 0.00000 0.08740 0.08736 4.54278 R13 4.60901 -0.00019 0.00000 0.07281 0.07281 4.68182 R14 5.21712 0.00063 0.00000 0.05382 0.05391 5.27103 R15 4.45519 0.00171 0.00000 0.08783 0.08779 4.54297 R16 2.03211 -0.00178 0.00000 -0.00067 -0.00067 2.03145 R17 2.03267 0.00051 0.00000 -0.00007 -0.00007 2.03260 R18 5.04225 -0.00090 0.00000 0.04191 0.04188 5.08413 R19 3.76572 0.00031 0.00000 0.08643 0.08639 3.85211 R20 4.45546 0.00168 0.00000 0.08302 0.08297 4.53843 R21 4.60719 -0.00020 0.00000 0.06645 0.06646 4.67364 R22 5.21579 0.00068 0.00000 0.04311 0.04321 5.25900 R23 4.45550 0.00167 0.00000 0.08296 0.08291 4.53841 R24 4.60910 -0.00019 0.00000 0.07258 0.07258 4.68167 R25 4.60706 -0.00019 0.00000 0.06648 0.06649 4.67355 R26 2.03295 0.00008 0.00000 0.00011 0.00011 2.03306 R27 2.62626 0.00134 0.00000 -0.00343 -0.00346 2.62280 R28 2.62675 0.00108 0.00000 -0.00267 -0.00270 2.62405 R29 2.03212 -0.00179 0.00000 -0.00067 -0.00067 2.03145 R30 2.03267 0.00051 0.00000 -0.00008 -0.00009 2.03259 R31 2.03226 -0.00185 0.00000 -0.00018 -0.00018 2.03208 R32 2.03267 0.00050 0.00000 0.00025 0.00025 2.03292 A1 2.06307 -0.00015 0.00000 -0.00123 -0.00127 2.06180 A2 2.06356 -0.00022 0.00000 -0.00083 -0.00087 2.06269 A3 2.09763 0.00059 0.00000 0.00910 0.00896 2.10659 A4 2.07202 0.00014 0.00000 0.00390 0.00381 2.07583 A5 2.07611 -0.00006 0.00000 0.00233 0.00229 2.07840 A6 1.98414 0.00007 0.00000 0.00425 0.00421 1.98835 A7 2.07208 0.00013 0.00000 0.00415 0.00404 2.07612 A8 2.07620 -0.00009 0.00000 0.00281 0.00277 2.07897 A9 1.98370 0.00012 0.00000 0.00443 0.00438 1.98808 A10 2.06356 -0.00022 0.00000 -0.00082 -0.00086 2.06270 A11 2.06307 -0.00015 0.00000 -0.00121 -0.00125 2.06182 A12 2.09764 0.00059 0.00000 0.00908 0.00894 2.10658 A13 2.07207 0.00013 0.00000 0.00415 0.00405 2.07612 A14 2.07620 -0.00009 0.00000 0.00280 0.00275 2.07896 A15 1.98370 0.00012 0.00000 0.00441 0.00436 1.98806 A16 2.07202 0.00014 0.00000 0.00385 0.00376 2.07578 A17 2.07609 -0.00006 0.00000 0.00236 0.00233 2.07842 A18 1.98412 0.00007 0.00000 0.00428 0.00424 1.98836 D1 -2.86453 -0.00016 0.00000 -0.00778 -0.00782 -2.87235 D2 -0.32080 0.00014 0.00000 0.01234 0.01237 -0.30843 D3 0.64531 -0.00077 0.00000 -0.02869 -0.02877 0.61654 D4 -3.09415 -0.00047 0.00000 -0.00857 -0.00858 -3.10273 D5 2.86433 0.00020 0.00000 0.01113 0.01116 2.87548 D6 0.32128 -0.00012 0.00000 -0.01068 -0.01073 0.31055 D7 -0.64561 0.00083 0.00000 0.03196 0.03204 -0.61357 D8 3.09452 0.00050 0.00000 0.01015 0.01015 3.10468 D9 2.86440 0.00020 0.00000 0.01096 0.01099 2.87539 D10 0.32134 -0.00012 0.00000 -0.01079 -0.01083 0.31051 D11 -0.64551 0.00082 0.00000 0.03182 0.03191 -0.61361 D12 3.09461 0.00050 0.00000 0.01008 0.01008 3.10470 D13 -2.86440 -0.00016 0.00000 -0.00797 -0.00801 -2.87241 D14 -0.32075 0.00014 0.00000 0.01220 0.01224 -0.30851 D15 0.64540 -0.00077 0.00000 -0.02891 -0.02899 0.61642 D16 -3.09413 -0.00047 0.00000 -0.00873 -0.00874 -3.10287 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.043807 0.001800 NO RMS Displacement 0.018089 0.001200 NO Predicted change in Energy=-3.661253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412595 -0.002683 -0.310353 2 1 0 1.783804 -0.004412 -1.320132 3 6 0 0.995608 1.205742 0.231855 4 1 0 0.861771 1.279824 1.296255 5 6 0 0.990553 -1.207187 0.234961 6 1 0 0.853700 -1.277197 1.298908 7 1 0 1.309365 2.123608 -0.233314 8 1 0 1.301432 -2.127905 -0.226080 9 6 0 -1.412370 0.000514 0.310405 10 1 0 -1.783656 -0.000260 1.320156 11 6 0 -0.993037 -1.205010 -0.234759 12 1 0 -0.856354 -1.275462 -1.298698 13 6 0 -0.992637 1.207927 -0.231948 14 1 0 -0.858520 1.281492 -1.296342 15 1 0 -1.306025 -2.124958 0.226379 16 1 0 -1.304424 2.126566 0.233005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.388581 2.119998 0.000000 4 H 2.128243 3.056941 1.075336 0.000000 5 C 1.387918 2.119960 2.412936 2.707056 0.000000 6 H 2.127551 3.056870 2.706239 2.557036 1.074995 7 H 2.130188 2.436131 1.075780 1.803300 3.378626 8 H 2.129796 2.436977 3.378822 3.758115 1.075606 9 C 2.892365 3.588064 2.693900 2.789310 2.690404 10 H 3.588117 4.438233 3.219184 2.938957 3.214119 11 C 2.690422 3.214082 3.159773 3.458138 2.038449 12 H 2.782970 2.930267 3.453799 4.026813 2.401633 13 C 2.693857 3.219089 2.041626 2.404039 3.159719 14 H 2.789129 2.938705 2.403937 3.111424 3.457959 15 H 3.490419 4.054066 4.048593 4.175705 2.473186 16 H 3.494443 4.060845 2.477512 2.557318 4.047324 6 7 8 9 10 6 H 0.000000 7 H 3.757766 0.000000 8 H 1.802709 4.251527 0.000000 9 C 2.782941 3.494423 3.490373 0.000000 10 H 2.930302 4.060894 4.054071 1.075849 0.000000 11 C 2.401622 4.047314 2.473136 1.387924 2.119967 12 H 3.109960 4.168819 2.556014 2.127554 3.056866 13 C 3.453741 2.477435 4.048526 1.388585 2.120014 14 H 4.026650 2.557129 4.175505 2.128213 3.056932 15 H 2.556058 5.010178 2.646424 2.129789 2.436969 16 H 4.168844 2.655062 5.010167 2.130197 2.436175 11 12 13 14 15 11 C 0.000000 12 H 1.074995 0.000000 13 C 2.412939 2.706243 0.000000 14 H 2.706981 2.556956 1.075330 0.000000 15 H 1.075599 1.802694 3.378816 3.758036 0.000000 16 H 3.378634 3.757749 1.075774 1.803299 4.251529 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 1.419174 -0.001336 -0.278170 2 1 0 1.813256 -0.002677 -1.279245 3 6 0 0.988878 1.206684 0.254456 4 1 0 0.830799 1.280587 1.315539 5 6 0 0.985920 -1.206248 0.257362 6 1 0 0.824966 -1.276440 1.317919 7 1 0 1.312309 2.124856 -0.203424 8 1 0 1.308031 -2.126663 -0.196522 9 6 0 -1.419181 -0.000707 0.278174 10 1 0 -1.813337 -0.001870 1.279219 11 6 0 -0.986475 -1.205825 -0.257353 12 1 0 -0.825564 -1.276095 -1.317911 13 6 0 -0.988305 1.207112 -0.254450 14 1 0 -0.830078 1.280855 -1.315516 15 1 0 -1.309044 -2.126078 0.196514 16 1 0 -1.311411 2.125445 0.203323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899782 3.9826455 2.4516644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2152551860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619244078 A.U. after 13 cycles Convg = 0.5758D-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 -0.001002653 0.000826659 -0.000480925 2 1 -0.000036243 -0.000056591 -0.000069686 3 6 -0.001265945 -0.000240936 0.001294235 4 1 0.000086589 -0.000048269 -0.000912253 5 6 -0.001626596 -0.000428943 0.001280988 6 1 0.000203064 0.000039890 -0.000637102 7 1 -0.000274650 0.000061453 -0.000070966 8 1 -0.000126342 -0.000151810 -0.000133525 9 6 0.001004652 0.000825310 0.000477412 10 1 0.000036958 -0.000055588 0.000070271 11 6 0.001623904 -0.000420064 -0.001281104 12 1 -0.000200427 0.000041411 0.000636845 13 6 0.001263241 -0.000256355 -0.001294214 14 1 -0.000092265 -0.000043247 0.000907107 15 1 0.000127812 -0.000157138 0.000137754 16 1 0.000278902 0.000064219 0.000075163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626596 RMS 0.000681831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000959096 RMS 0.000344185 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04043 0.00888 0.01597 0.01715 0.01727 Eigenvalues --- 0.02041 0.02046 0.02094 0.02197 0.02462 Eigenvalues --- 0.02515 0.02554 0.02738 0.02818 0.03123 Eigenvalues --- 0.05154 0.09761 0.13006 0.13513 0.14154 Eigenvalues --- 0.14701 0.14864 0.15253 0.15324 0.15489 Eigenvalues --- 0.15633 0.15875 0.18964 0.32332 0.32580 Eigenvalues --- 0.33034 0.33251 0.33631 0.34742 0.35716 Eigenvalues --- 0.36482 0.36484 0.37325 0.43525 0.44823 Eigenvalues --- 0.45697 0.466081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R24 1 0.38113 -0.37378 -0.22330 -0.22314 0.21722 R13 D16 D4 D14 D2 1 0.21678 0.16364 0.16346 0.16017 0.16004 RFO step: Lambda0=1.161745489D-06 Lambda=-1.53382638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786825 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00005 0.00000 0.00005 0.00005 2.03311 R2 2.62404 0.00017 0.00000 0.00161 0.00161 2.62565 R3 2.62279 0.00083 0.00000 0.00205 0.00205 2.62484 R4 5.08416 -0.00053 0.00000 -0.02670 -0.02669 5.05747 R5 5.25905 0.00008 0.00000 -0.01305 -0.01306 5.24600 R6 5.09065 -0.00068 0.00000 -0.03139 -0.03139 5.05926 R7 5.27069 -0.00012 0.00000 -0.02078 -0.02078 5.24990 R8 2.03209 -0.00096 0.00000 -0.00234 -0.00234 2.02975 R9 2.03293 0.00026 0.00000 0.00034 0.00034 2.03327 R10 5.09073 -0.00068 0.00000 -0.03144 -0.03144 5.05930 R11 3.85811 -0.00026 0.00000 -0.03785 -0.03785 3.82026 R12 4.54278 0.00015 0.00000 -0.01924 -0.01924 4.52355 R13 4.68182 -0.00044 0.00000 -0.03553 -0.03553 4.64629 R14 5.27103 -0.00012 0.00000 -0.02108 -0.02108 5.24995 R15 4.54297 0.00014 0.00000 -0.01942 -0.01942 4.52356 R16 2.03145 -0.00077 0.00000 -0.00179 -0.00179 2.02965 R17 2.03260 0.00040 0.00000 0.00062 0.00062 2.03322 R18 5.08413 -0.00052 0.00000 -0.02666 -0.02666 5.05747 R19 3.85211 -0.00047 0.00000 -0.03378 -0.03378 3.81833 R20 4.53843 0.00017 0.00000 -0.01759 -0.01758 4.52084 R21 4.67364 -0.00042 0.00000 -0.02977 -0.02977 4.64387 R22 5.25900 0.00008 0.00000 -0.01300 -0.01301 5.24599 R23 4.53841 0.00017 0.00000 -0.01757 -0.01757 4.52084 R24 4.68167 -0.00043 0.00000 -0.03534 -0.03534 4.64634 R25 4.67355 -0.00042 0.00000 -0.02966 -0.02966 4.64389 R26 2.03306 0.00005 0.00000 0.00005 0.00005 2.03311 R27 2.62280 0.00083 0.00000 0.00204 0.00204 2.62484 R28 2.62405 0.00016 0.00000 0.00160 0.00160 2.62565 R29 2.03145 -0.00077 0.00000 -0.00179 -0.00179 2.02966 R30 2.03259 0.00040 0.00000 0.00063 0.00063 2.03322 R31 2.03208 -0.00096 0.00000 -0.00233 -0.00233 2.02975 R32 2.03292 0.00026 0.00000 0.00035 0.00035 2.03327 A1 2.06180 0.00004 0.00000 0.00085 0.00084 2.06263 A2 2.06269 -0.00009 0.00000 0.00036 0.00036 2.06305 A3 2.10659 0.00008 0.00000 -0.00311 -0.00312 2.10347 A4 2.07583 0.00011 0.00000 -0.00111 -0.00113 2.07470 A5 2.07840 -0.00005 0.00000 -0.00171 -0.00172 2.07669 A6 1.98835 -0.00006 0.00000 -0.00172 -0.00173 1.98661 A7 2.07612 0.00002 0.00000 -0.00129 -0.00130 2.07482 A8 2.07897 -0.00010 0.00000 -0.00193 -0.00195 2.07702 A9 1.98808 0.00004 0.00000 -0.00151 -0.00153 1.98655 A10 2.06270 -0.00009 0.00000 0.00036 0.00035 2.06305 A11 2.06182 0.00004 0.00000 0.00083 0.00082 2.06264 A12 2.10658 0.00008 0.00000 -0.00312 -0.00312 2.10346 A13 2.07612 0.00002 0.00000 -0.00129 -0.00130 2.07482 A14 2.07896 -0.00010 0.00000 -0.00192 -0.00193 2.07702 A15 1.98806 0.00004 0.00000 -0.00149 -0.00151 1.98655 A16 2.07578 0.00011 0.00000 -0.00107 -0.00109 2.07469 A17 2.07842 -0.00005 0.00000 -0.00171 -0.00173 2.07669 A18 1.98836 -0.00006 0.00000 -0.00173 -0.00174 1.98662 D1 -2.87235 0.00001 0.00000 0.00231 0.00231 -2.87004 D2 -0.30843 0.00000 0.00000 -0.00672 -0.00671 -0.31514 D3 0.61654 -0.00007 0.00000 0.00835 0.00834 0.62488 D4 -3.10273 -0.00009 0.00000 -0.00068 -0.00068 -3.10340 D5 2.87548 0.00002 0.00000 -0.00418 -0.00418 2.87130 D6 0.31055 0.00008 0.00000 0.00516 0.00516 0.31571 D7 -0.61357 0.00013 0.00000 -0.01013 -0.01013 -0.62370 D8 3.10468 0.00019 0.00000 -0.00078 -0.00079 3.10389 D9 2.87539 0.00003 0.00000 -0.00408 -0.00408 2.87131 D10 0.31051 0.00008 0.00000 0.00520 0.00519 0.31570 D11 -0.61361 0.00013 0.00000 -0.01011 -0.01011 -0.62372 D12 3.10470 0.00019 0.00000 -0.00083 -0.00084 3.10386 D13 -2.87241 0.00001 0.00000 0.00235 0.00235 -2.87006 D14 -0.30851 0.00000 0.00000 -0.00663 -0.00663 -0.31514 D15 0.61642 -0.00007 0.00000 0.00847 0.00847 0.62488 D16 -3.10287 -0.00008 0.00000 -0.00052 -0.00051 -3.10338 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.020438 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-7.713157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405464 -0.001897 -0.310306 2 1 0 1.774080 -0.002498 -1.321065 3 6 0 0.984792 1.205291 0.233990 4 1 0 0.856108 1.277680 1.297890 5 6 0 0.981463 -1.207181 0.234532 6 1 0 0.851489 -1.278368 1.298306 7 1 0 1.299666 2.123974 -0.229219 8 1 0 1.293876 -2.127211 -0.227609 9 6 0 -1.405251 0.001296 0.310342 10 1 0 -1.773855 0.001658 1.321105 11 6 0 -0.983955 -1.205009 -0.234333 12 1 0 -0.854144 -1.276635 -1.298098 13 6 0 -0.981858 1.207458 -0.234119 14 1 0 -0.853006 1.279402 -1.298028 15 1 0 -1.298418 -2.124275 0.227941 16 1 0 -1.294646 2.126916 0.228966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.389434 2.121303 0.000000 4 H 2.127299 3.056215 1.074096 0.000000 5 C 1.389004 2.121175 2.412474 2.705731 0.000000 6 H 2.126946 3.056162 2.705384 2.556053 1.074047 7 H 2.130045 2.437022 1.075958 1.801393 3.378299 8 H 2.129847 2.437344 3.378487 3.756604 1.075933 9 C 2.878425 3.573464 2.677264 2.778157 2.676297 10 H 3.573455 4.423677 3.200108 2.923265 3.199018 11 C 2.676298 3.199027 3.147196 3.449244 2.020571 12 H 2.776062 2.920875 3.448034 4.023511 2.392327 13 C 2.677246 3.200099 2.021594 2.393763 3.147180 14 H 2.778130 2.923248 2.393757 3.108032 3.449218 15 H 3.479250 4.042475 4.037215 4.166542 2.457431 16 H 3.480410 4.044017 2.458711 2.547458 4.036942 6 7 8 9 10 6 H 0.000000 7 H 3.756345 0.000000 8 H 1.801294 4.251189 0.000000 9 C 2.776056 3.480440 3.479256 0.000000 10 H 2.920859 4.044040 4.042472 1.075877 0.000000 11 C 2.392325 4.036964 2.457441 1.389004 2.121173 12 H 3.106525 4.164798 2.546255 2.126948 3.056162 13 C 3.448016 2.458735 4.037205 1.389433 2.121304 14 H 4.023486 2.547479 4.166522 2.127294 3.056214 15 H 2.546240 5.000665 2.632019 2.129849 2.437343 16 H 4.164774 2.634464 5.000650 2.130051 2.437033 11 12 13 14 15 11 C 0.000000 12 H 1.074048 0.000000 13 C 2.412467 2.705380 0.000000 14 H 2.705714 2.556037 1.074095 0.000000 15 H 1.075935 1.801297 3.378484 3.756593 0.000000 16 H 3.378298 3.756345 1.075959 1.801398 4.251193 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 1.412106 -0.000428 -0.277992 2 1 0 1.803820 -0.000581 -1.280026 3 6 0 0.977802 1.206288 0.256557 4 1 0 0.824662 1.278474 1.317226 5 6 0 0.976965 -1.206186 0.256922 6 1 0 0.822688 -1.277578 1.317430 7 1 0 1.302268 2.125326 -0.199266 8 1 0 1.300856 -2.125862 -0.197967 9 6 0 -1.412113 -0.000190 0.277992 10 1 0 -1.803816 -0.000276 1.280030 11 6 0 -0.977177 -1.206022 -0.256921 12 1 0 -0.822915 -1.277444 -1.317431 13 6 0 -0.977590 1.206446 -0.256559 14 1 0 -0.824432 1.278593 -1.317228 15 1 0 -1.301211 -2.125644 0.197977 16 1 0 -1.301877 2.125549 0.199264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903164 4.0330534 2.4714126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7520596768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321670 A.U. after 10 cycles Convg = 0.9772D-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 0.000146887 0.000344994 -0.000003305 2 1 -0.000022796 -0.000019316 0.000014478 3 6 0.000015227 -0.000211827 -0.000249645 4 1 -0.000098069 0.000007400 0.000093061 5 6 -0.000024770 -0.000104033 -0.000074065 6 1 -0.000020350 -0.000013028 0.000140085 7 1 -0.000052981 0.000040451 -0.000014620 8 1 -0.000021680 -0.000046054 -0.000028467 9 6 -0.000143361 0.000346124 0.000004428 10 1 0.000022224 -0.000019050 -0.000014452 11 6 0.000025070 -0.000106654 0.000074510 12 1 0.000020244 -0.000013122 -0.000139739 13 6 -0.000015475 -0.000208503 0.000250422 14 1 0.000097450 0.000008314 -0.000093418 15 1 0.000020989 -0.000045148 0.000027389 16 1 0.000051392 0.000039452 0.000013337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346124 RMS 0.000114025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166155 RMS 0.000061820 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04065 0.00845 0.01596 0.01690 0.01728 Eigenvalues --- 0.02035 0.02046 0.02098 0.02199 0.02467 Eigenvalues --- 0.02513 0.02563 0.02757 0.02839 0.03208 Eigenvalues --- 0.05270 0.09743 0.13055 0.13494 0.14135 Eigenvalues --- 0.14688 0.14844 0.15254 0.15323 0.15476 Eigenvalues --- 0.15625 0.15874 0.18991 0.32294 0.32517 Eigenvalues --- 0.32941 0.33140 0.33607 0.34719 0.35690 Eigenvalues --- 0.36482 0.36484 0.37385 0.43581 0.44797 Eigenvalues --- 0.45881 0.465911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R25 R21 R24 1 0.37819 -0.37681 0.22309 0.22294 -0.21596 R13 D16 D4 D14 D2 1 -0.21544 -0.16213 -0.16189 -0.15829 -0.15811 RFO step: Lambda0=9.268830299D-08 Lambda=-1.65855270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075973 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R2 2.62565 -0.00017 0.00000 -0.00006 -0.00006 2.62559 R3 2.62484 0.00014 0.00000 0.00031 0.00031 2.62515 R4 5.05747 0.00008 0.00000 0.00039 0.00039 5.05786 R5 5.24600 0.00001 0.00000 0.00032 0.00032 5.24632 R6 5.05926 0.00002 0.00000 -0.00045 -0.00045 5.05881 R7 5.24990 -0.00004 0.00000 -0.00150 -0.00150 5.24840 R8 2.02975 0.00016 0.00000 0.00033 0.00033 2.03007 R9 2.03327 0.00004 0.00000 0.00013 0.00013 2.03340 R10 5.05930 0.00002 0.00000 -0.00052 -0.00052 5.05878 R11 3.82026 0.00000 0.00000 -0.00210 -0.00210 3.81816 R12 4.52355 -0.00007 0.00000 -0.00290 -0.00290 4.52064 R13 4.64629 -0.00002 0.00000 -0.00313 -0.00313 4.64316 R14 5.24995 -0.00004 0.00000 -0.00156 -0.00156 5.24839 R15 4.52356 -0.00007 0.00000 -0.00290 -0.00290 4.52065 R16 2.02965 0.00014 0.00000 0.00037 0.00037 2.03003 R17 2.03322 0.00006 0.00000 0.00019 0.00019 2.03340 R18 5.05747 0.00008 0.00000 0.00041 0.00041 5.05788 R19 3.81833 -0.00003 0.00000 -0.00067 -0.00067 3.81766 R20 4.52084 0.00001 0.00000 -0.00075 -0.00075 4.52009 R21 4.64387 -0.00002 0.00000 -0.00168 -0.00168 4.64220 R22 5.24599 0.00001 0.00000 0.00035 0.00035 5.24633 R23 4.52084 0.00001 0.00000 -0.00075 -0.00075 4.52009 R24 4.64634 -0.00002 0.00000 -0.00323 -0.00323 4.64310 R25 4.64389 -0.00003 0.00000 -0.00170 -0.00170 4.64219 R26 2.03311 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R27 2.62484 0.00014 0.00000 0.00031 0.00031 2.62515 R28 2.62565 -0.00017 0.00000 -0.00006 -0.00006 2.62559 R29 2.02966 0.00013 0.00000 0.00037 0.00037 2.03003 R30 2.03322 0.00006 0.00000 0.00018 0.00018 2.03340 R31 2.02975 0.00016 0.00000 0.00033 0.00033 2.03007 R32 2.03327 0.00004 0.00000 0.00013 0.00013 2.03339 A1 2.06263 0.00004 0.00000 0.00007 0.00007 2.06271 A2 2.06305 -0.00001 0.00000 -0.00013 -0.00013 2.06291 A3 2.10347 -0.00005 0.00000 -0.00038 -0.00038 2.10309 A4 2.07470 0.00001 0.00000 0.00010 0.00010 2.07480 A5 2.07669 0.00004 0.00000 0.00038 0.00038 2.07706 A6 1.98661 -0.00003 0.00000 -0.00004 -0.00004 1.98657 A7 2.07482 0.00000 0.00000 0.00005 0.00005 2.07487 A8 2.07702 0.00001 0.00000 0.00023 0.00023 2.07725 A9 1.98655 0.00000 0.00000 0.00001 0.00001 1.98656 A10 2.06305 -0.00001 0.00000 -0.00013 -0.00013 2.06291 A11 2.06264 0.00004 0.00000 0.00007 0.00007 2.06271 A12 2.10346 -0.00004 0.00000 -0.00036 -0.00036 2.10309 A13 2.07482 0.00000 0.00000 0.00004 0.00004 2.07487 A14 2.07702 0.00001 0.00000 0.00022 0.00022 2.07725 A15 1.98655 0.00000 0.00000 0.00001 0.00001 1.98656 A16 2.07469 0.00001 0.00000 0.00010 0.00010 2.07480 A17 2.07669 0.00004 0.00000 0.00037 0.00037 2.07706 A18 1.98662 -0.00003 0.00000 -0.00005 -0.00005 1.98657 D1 -2.87004 -0.00001 0.00000 -0.00094 -0.00094 -2.87098 D2 -0.31514 0.00002 0.00000 -0.00016 -0.00016 -0.31531 D3 0.62488 0.00003 0.00000 0.00047 0.00047 0.62535 D4 -3.10340 0.00006 0.00000 0.00124 0.00124 -3.10216 D5 2.87130 0.00003 0.00000 0.00036 0.00036 2.87166 D6 0.31571 0.00000 0.00000 -0.00017 -0.00017 0.31553 D7 -0.62370 0.00000 0.00000 -0.00101 -0.00101 -0.62471 D8 3.10389 -0.00003 0.00000 -0.00154 -0.00154 3.10235 D9 2.87131 0.00003 0.00000 0.00033 0.00033 2.87164 D10 0.31570 0.00000 0.00000 -0.00017 -0.00017 0.31553 D11 -0.62372 0.00000 0.00000 -0.00099 -0.00099 -0.62471 D12 3.10386 -0.00003 0.00000 -0.00150 -0.00150 3.10236 D13 -2.87006 -0.00001 0.00000 -0.00091 -0.00091 -2.87098 D14 -0.31514 0.00002 0.00000 -0.00017 -0.00017 -0.31531 D15 0.62488 0.00003 0.00000 0.00045 0.00045 0.62533 D16 -3.10338 0.00006 0.00000 0.00120 0.00120 -3.10219 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002811 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-7.829455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405804 -0.001785 -0.310320 2 1 0 1.774126 -0.002438 -1.321154 3 6 0 0.984279 1.205173 0.233741 4 1 0 0.854955 1.277614 1.297734 5 6 0 0.981329 -1.207153 0.234377 6 1 0 0.851236 -1.278520 1.298324 7 1 0 1.298179 2.124261 -0.229485 8 1 0 1.292962 -2.127416 -0.228055 9 6 0 -1.405572 0.001421 0.310361 10 1 0 -1.773906 0.001732 1.321191 11 6 0 -0.983802 -1.204972 -0.234171 12 1 0 -0.853873 -1.276776 -1.298109 13 6 0 -0.981347 1.207359 -0.233868 14 1 0 -0.851853 1.279357 -1.297870 15 1 0 -1.297510 -2.124468 0.228382 16 1 0 -1.293204 2.127210 0.229219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389400 2.121292 0.000000 4 H 2.127472 3.056466 1.074269 0.000000 5 C 1.389167 2.121212 2.412328 2.705692 0.000000 6 H 2.127283 3.056432 2.705507 2.556138 1.074244 7 H 2.130303 2.437441 1.076027 1.801571 3.378444 8 H 2.130213 2.437605 3.378564 3.756876 1.076031 9 C 2.879078 3.573840 2.676991 2.777329 2.676512 10 H 3.573849 4.423860 3.199750 2.922214 3.199044 11 C 2.676504 3.199029 3.146599 3.448332 2.020218 12 H 2.776233 2.920761 3.447526 4.022860 2.391929 13 C 2.677007 3.199755 2.020483 2.392226 3.146620 14 H 2.777336 2.922209 2.392220 3.106503 3.448342 15 H 3.479065 4.042156 4.036472 4.165428 2.456544 16 H 3.479708 4.043213 2.457052 2.545216 4.036273 6 7 8 9 10 6 H 0.000000 7 H 3.756711 0.000000 8 H 1.801549 4.251681 0.000000 9 C 2.776239 3.479677 3.479069 0.000000 10 H 2.920778 4.043195 4.042167 1.075847 0.000000 11 C 2.391927 4.036242 2.456541 1.389168 2.121214 12 H 3.106262 4.164173 2.545094 2.127283 3.056431 13 C 3.447545 2.457024 4.036489 1.389402 2.121295 14 H 4.022869 2.545181 4.165433 2.127471 3.056467 15 H 2.545096 4.999894 2.630378 2.130212 2.437604 16 H 4.164206 2.631669 4.999920 2.130303 2.437443 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412332 2.705510 0.000000 14 H 2.705689 2.556134 1.074269 0.000000 15 H 1.076031 1.801546 3.378566 3.756871 0.000000 16 H 3.378445 3.756709 1.076025 1.801568 4.251680 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 -1.412519 -0.000057 0.277613 2 1 0 -1.804215 -0.000186 1.279622 3 6 0 -0.976992 1.206344 -0.256565 4 1 0 -0.822907 1.278550 -1.317272 5 6 0 -0.976988 -1.205984 -0.257027 6 1 0 -0.822312 -1.277588 -1.317663 7 1 0 -1.300436 2.125850 0.199206 8 1 0 -1.300405 -2.125831 0.198084 9 6 0 1.412514 -0.000343 -0.277615 10 1 0 1.804222 -0.000556 -1.279619 11 6 0 0.976733 -1.206178 0.257028 12 1 0 0.822045 -1.277746 1.317665 13 6 0 0.977247 1.206154 0.256562 14 1 0 0.823168 1.278387 1.317268 15 1 0 1.299969 -2.126092 -0.198075 16 1 0 1.300902 2.125588 -0.199198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906447 4.0340046 2.4717591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617321061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322340 A.U. after 13 cycles Convg = 0.1950D-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 -0.000026003 0.000152577 0.000016680 2 1 0.000007371 -0.000010014 0.000000706 3 6 -0.000022326 -0.000053874 -0.000032986 4 1 0.000014691 -0.000005717 -0.000021136 5 6 0.000005248 -0.000089811 0.000012537 6 1 0.000027735 0.000000925 -0.000003557 7 1 0.000012600 -0.000025238 0.000023394 8 1 0.000023760 0.000033298 0.000021323 9 6 0.000024975 0.000152372 -0.000018387 10 1 -0.000007016 -0.000009867 -0.000000622 11 6 -0.000006761 -0.000089099 -0.000012445 12 1 -0.000027322 0.000001194 0.000003494 13 6 0.000022526 -0.000060179 0.000032553 14 1 -0.000014920 -0.000005653 0.000020908 15 1 -0.000023459 0.000032858 -0.000020712 16 1 -0.000011098 -0.000023773 -0.000021749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152577 RMS 0.000041933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076378 RMS 0.000022141 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Eigenvalues --- -0.04059 0.00586 0.01593 0.01596 0.01728 Eigenvalues --- 0.02026 0.02046 0.02130 0.02199 0.02468 Eigenvalues --- 0.02470 0.02555 0.02756 0.02838 0.03828 Eigenvalues --- 0.05315 0.09734 0.13037 0.13492 0.14133 Eigenvalues --- 0.14684 0.14830 0.15265 0.15319 0.15473 Eigenvalues --- 0.15623 0.15873 0.19003 0.32299 0.32522 Eigenvalues --- 0.32898 0.33144 0.33730 0.34703 0.35691 Eigenvalues --- 0.36483 0.36485 0.37511 0.43408 0.44791 Eigenvalues --- 0.45816 0.465871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R25 R21 R13 1 0.37785 -0.37669 -0.22738 -0.22724 0.21323 R24 D4 D16 D14 D2 1 0.21314 0.16537 0.16537 0.15944 0.15930 RFO step: Lambda0=3.046484592D-10 Lambda=-2.61653870D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057330 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 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 2.62559 -0.00007 0.00000 -0.00020 -0.00020 2.62539 R3 2.62515 0.00005 0.00000 0.00018 0.00018 2.62532 R4 5.05786 0.00001 0.00000 -0.00011 -0.00011 5.05775 R5 5.24632 0.00002 0.00000 0.00073 0.00073 5.24705 R6 5.05881 -0.00003 0.00000 -0.00102 -0.00102 5.05779 R7 5.24840 -0.00002 0.00000 -0.00124 -0.00124 5.24717 R8 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R9 2.03340 -0.00003 0.00000 -0.00010 -0.00010 2.03330 R10 5.05878 -0.00003 0.00000 -0.00096 -0.00096 5.05782 R11 3.81816 0.00000 0.00000 -0.00083 -0.00083 3.81733 R12 4.52064 0.00000 0.00000 -0.00025 -0.00025 4.52039 R13 4.64316 0.00001 0.00000 -0.00047 -0.00047 4.64269 R14 5.24839 -0.00002 0.00000 -0.00122 -0.00122 5.24717 R15 4.52065 0.00000 0.00000 -0.00028 -0.00028 4.52037 R16 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03000 R17 2.03340 -0.00004 0.00000 -0.00012 -0.00012 2.03329 R18 5.05788 0.00001 0.00000 -0.00015 -0.00015 5.05773 R19 3.81766 0.00000 0.00000 -0.00079 -0.00079 3.81687 R20 4.52009 0.00001 0.00000 -0.00048 -0.00048 4.51961 R21 4.64220 0.00002 0.00000 0.00041 0.00041 4.64261 R22 5.24633 0.00002 0.00000 0.00071 0.00071 5.24704 R23 4.52009 0.00001 0.00000 -0.00046 -0.00046 4.51962 R24 4.64310 0.00001 0.00000 -0.00037 -0.00037 4.64273 R25 4.64219 0.00002 0.00000 0.00041 0.00041 4.64260 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.62515 0.00005 0.00000 0.00018 0.00018 2.62532 R28 2.62559 -0.00008 0.00000 -0.00020 -0.00020 2.62539 R29 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03000 R30 2.03340 -0.00004 0.00000 -0.00012 -0.00012 2.03329 R31 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R32 2.03339 -0.00003 0.00000 -0.00009 -0.00009 2.03330 A1 2.06271 0.00001 0.00000 0.00011 0.00011 2.06281 A2 2.06291 -0.00001 0.00000 -0.00004 -0.00004 2.06287 A3 2.10309 0.00001 0.00000 -0.00003 -0.00003 2.10306 A4 2.07480 -0.00001 0.00000 -0.00012 -0.00012 2.07468 A5 2.07706 0.00000 0.00000 -0.00006 -0.00006 2.07701 A6 1.98657 0.00000 0.00000 -0.00009 -0.00009 1.98648 A7 2.07487 -0.00001 0.00000 -0.00025 -0.00025 2.07462 A8 2.07725 -0.00001 0.00000 -0.00024 -0.00024 2.07701 A9 1.98656 0.00001 0.00000 -0.00013 -0.00013 1.98644 A10 2.06291 -0.00001 0.00000 -0.00005 -0.00005 2.06287 A11 2.06271 0.00001 0.00000 0.00011 0.00011 2.06281 A12 2.10309 0.00001 0.00000 -0.00004 -0.00004 2.10306 A13 2.07487 -0.00001 0.00000 -0.00024 -0.00024 2.07462 A14 2.07725 -0.00001 0.00000 -0.00023 -0.00023 2.07701 A15 1.98656 0.00001 0.00000 -0.00012 -0.00012 1.98644 A16 2.07480 -0.00001 0.00000 -0.00011 -0.00011 2.07468 A17 2.07706 0.00000 0.00000 -0.00006 -0.00006 2.07700 A18 1.98657 0.00000 0.00000 -0.00009 -0.00009 1.98648 D1 -2.87098 0.00002 0.00000 0.00014 0.00014 -2.87084 D2 -0.31531 -0.00001 0.00000 -0.00036 -0.00035 -0.31566 D3 0.62535 0.00002 0.00000 0.00006 0.00006 0.62541 D4 -3.10216 -0.00002 0.00000 -0.00044 -0.00044 -3.10260 D5 2.87166 -0.00001 0.00000 -0.00081 -0.00081 2.87085 D6 0.31553 0.00001 0.00000 0.00036 0.00036 0.31589 D7 -0.62471 0.00000 0.00000 -0.00069 -0.00069 -0.62540 D8 3.10235 0.00002 0.00000 0.00047 0.00047 3.10282 D9 2.87164 -0.00001 0.00000 -0.00078 -0.00078 2.87087 D10 0.31553 0.00001 0.00000 0.00036 0.00036 0.31589 D11 -0.62471 0.00000 0.00000 -0.00069 -0.00069 -0.62540 D12 3.10236 0.00002 0.00000 0.00045 0.00045 3.10282 D13 -2.87098 0.00002 0.00000 0.00015 0.00015 -2.87083 D14 -0.31531 -0.00001 0.00000 -0.00034 -0.00034 -0.31566 D15 0.62533 0.00002 0.00000 0.00009 0.00009 0.62542 D16 -3.10219 -0.00002 0.00000 -0.00040 -0.00040 -3.10259 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.306547D-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 = -0.0001 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7762 -DE/DX = 0.0 ! ! R6 R(1,13) 2.677 -DE/DX = 0.0 ! ! R7 R(1,14) 2.7773 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,7) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7773 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R16 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R17 R(5,8) 1.076 -DE/DX = 0.0 ! ! R18 R(5,9) 2.6765 -DE/DX = 0.0 ! ! R19 R(5,11) 2.0202 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3919 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4565 -DE/DX = 0.0 ! ! R22 R(6,9) 2.7762 -DE/DX = 0.0 ! ! R23 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R24 R(7,13) 2.457 -DE/DX = 0.0 ! ! R25 R(8,11) 2.4565 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,13) 1.3894 -DE/DX = -0.0001 ! ! R29 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,14) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1843 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1962 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4982 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8773 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0068 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8222 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8811 -DE/DX = 0.0 ! ! A8 A(1,5,8) 119.0176 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8217 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1963 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1844 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.4984 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.881 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.0175 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8215 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.8771 -DE/DX = 0.0 ! ! A17 A(9,13,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8221 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.495 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0657 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 35.8299 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -177.7408 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 164.5339 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 18.0786 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -35.7934 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 177.7513 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 164.533 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) 18.0786 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) -35.7932 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) 177.7524 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) -164.4949 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) -18.0661 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 35.8289 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -177.7423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405804 -0.001785 -0.310320 2 1 0 1.774126 -0.002438 -1.321154 3 6 0 0.984279 1.205173 0.233741 4 1 0 0.854955 1.277614 1.297734 5 6 0 0.981329 -1.207153 0.234377 6 1 0 0.851236 -1.278520 1.298324 7 1 0 1.298179 2.124261 -0.229485 8 1 0 1.292962 -2.127416 -0.228055 9 6 0 -1.405572 0.001421 0.310361 10 1 0 -1.773906 0.001732 1.321191 11 6 0 -0.983802 -1.204972 -0.234171 12 1 0 -0.853873 -1.276776 -1.298109 13 6 0 -0.981347 1.207359 -0.233868 14 1 0 -0.851853 1.279357 -1.297870 15 1 0 -1.297510 -2.124468 0.228382 16 1 0 -1.293204 2.127210 0.229219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389400 2.121292 0.000000 4 H 2.127472 3.056466 1.074269 0.000000 5 C 1.389167 2.121212 2.412328 2.705692 0.000000 6 H 2.127283 3.056432 2.705507 2.556138 1.074244 7 H 2.130303 2.437441 1.076027 1.801571 3.378444 8 H 2.130213 2.437605 3.378564 3.756876 1.076031 9 C 2.879078 3.573840 2.676991 2.777329 2.676512 10 H 3.573849 4.423860 3.199750 2.922214 3.199044 11 C 2.676504 3.199029 3.146599 3.448332 2.020218 12 H 2.776233 2.920761 3.447526 4.022860 2.391929 13 C 2.677007 3.199755 2.020483 2.392226 3.146620 14 H 2.777336 2.922209 2.392220 3.106503 3.448342 15 H 3.479065 4.042156 4.036472 4.165428 2.456544 16 H 3.479708 4.043213 2.457052 2.545216 4.036273 6 7 8 9 10 6 H 0.000000 7 H 3.756711 0.000000 8 H 1.801549 4.251681 0.000000 9 C 2.776239 3.479677 3.479069 0.000000 10 H 2.920778 4.043195 4.042167 1.075847 0.000000 11 C 2.391927 4.036242 2.456541 1.389168 2.121214 12 H 3.106262 4.164173 2.545094 2.127283 3.056431 13 C 3.447545 2.457024 4.036489 1.389402 2.121295 14 H 4.022869 2.545181 4.165433 2.127471 3.056467 15 H 2.545096 4.999894 2.630378 2.130212 2.437604 16 H 4.164206 2.631669 4.999920 2.130303 2.437443 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412332 2.705510 0.000000 14 H 2.705689 2.556134 1.074269 0.000000 15 H 1.076031 1.801546 3.378566 3.756871 0.000000 16 H 3.378445 3.756709 1.076025 1.801568 4.251680 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 -1.412519 -0.000057 0.277613 2 1 0 -1.804215 -0.000186 1.279622 3 6 0 -0.976992 1.206344 -0.256565 4 1 0 -0.822907 1.278550 -1.317272 5 6 0 -0.976988 -1.205984 -0.257027 6 1 0 -0.822312 -1.277588 -1.317663 7 1 0 -1.300436 2.125850 0.199206 8 1 0 -1.300405 -2.125831 0.198084 9 6 0 1.412514 -0.000343 -0.277615 10 1 0 1.804222 -0.000556 -1.279619 11 6 0 0.976733 -1.206178 0.257028 12 1 0 0.822045 -1.277746 1.317665 13 6 0 0.977247 1.206154 0.256562 14 1 0 0.823168 1.278387 1.317268 15 1 0 1.299969 -2.126092 -0.198075 16 1 0 1.300902 2.125588 -0.199198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906447 4.0340046 2.4717591 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28001 0.28796 0.30967 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37754 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41869 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88004 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98262 1.06953 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09157 1.12128 1.14691 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28947 1.29572 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38373 1.40632 1.41958 1.43374 Alpha virt. eigenvalues -- 1.45978 1.48853 1.61263 1.62754 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95845 2.00060 2.28253 2.30813 Alpha virt. eigenvalues -- 2.75430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303704 0.407691 0.438449 -0.049713 0.438470 -0.049721 2 H 0.407691 0.468731 -0.042373 0.002273 -0.042382 0.002274 3 C 0.438449 -0.042373 5.373069 0.397066 -0.112862 0.000556 4 H -0.049713 0.002273 0.397066 0.474392 0.000558 0.001854 5 C 0.438470 -0.042382 -0.112862 0.000558 5.373409 0.397094 6 H -0.049721 0.002274 0.000556 0.001854 0.397094 0.474357 7 H -0.044475 -0.002377 0.387631 -0.024073 0.003386 -0.000042 8 H -0.044470 -0.002376 0.003385 -0.000042 0.387640 -0.024065 9 C -0.052657 0.000010 -0.055776 -0.006380 -0.055857 -0.006396 10 H 0.000010 0.000004 0.000219 0.000397 0.000215 0.000399 11 C -0.055860 0.000215 -0.018465 0.000460 0.093193 -0.021024 12 H -0.006397 0.000399 0.000461 -0.000005 -0.021024 0.000961 13 C -0.055774 0.000219 0.093394 -0.021003 -0.018464 0.000461 14 H -0.006380 0.000397 -0.021003 0.000959 0.000460 -0.000005 15 H 0.001085 -0.000016 0.000187 -0.000011 -0.010574 -0.000564 16 H 0.001083 -0.000016 -0.010560 -0.000564 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044475 -0.044470 -0.052657 0.000010 -0.055860 -0.006397 2 H -0.002377 -0.002376 0.000010 0.000004 0.000215 0.000399 3 C 0.387631 0.003385 -0.055776 0.000219 -0.018465 0.000461 4 H -0.024073 -0.000042 -0.006380 0.000397 0.000460 -0.000005 5 C 0.003386 0.387640 -0.055857 0.000215 0.093193 -0.021024 6 H -0.000042 -0.024065 -0.006396 0.000399 -0.021024 0.000961 7 H 0.471787 -0.000062 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000062 0.471731 0.001085 -0.000016 -0.010574 -0.000564 9 C 0.001084 0.001085 5.303703 0.407691 0.438471 -0.049721 10 H -0.000016 -0.000016 0.407691 0.468730 -0.042381 0.002274 11 C 0.000187 -0.010574 0.438471 -0.042381 5.373412 0.397095 12 H -0.000011 -0.000564 -0.049721 0.002274 0.397095 0.474358 13 C -0.010561 0.000187 0.438447 -0.042373 -0.112860 0.000556 14 H -0.000564 -0.000011 -0.049713 0.002273 0.000558 0.001854 15 H 0.000000 -0.000294 -0.044470 -0.002376 0.387640 -0.024066 16 H -0.000291 0.000000 -0.044475 -0.002377 0.003386 -0.000042 13 14 15 16 1 C -0.055774 -0.006380 0.001085 0.001083 2 H 0.000219 0.000397 -0.000016 -0.000016 3 C 0.093394 -0.021003 0.000187 -0.010560 4 H -0.021003 0.000959 -0.000011 -0.000564 5 C -0.018464 0.000460 -0.010574 0.000187 6 H 0.000461 -0.000005 -0.000564 -0.000011 7 H -0.010561 -0.000564 0.000000 -0.000291 8 H 0.000187 -0.000011 -0.000294 0.000000 9 C 0.438447 -0.049713 -0.044470 -0.044475 10 H -0.042373 0.002273 -0.002376 -0.002377 11 C -0.112860 0.000558 0.387640 0.003386 12 H 0.000556 0.001854 -0.024066 -0.000042 13 C 5.373068 0.397066 0.003385 0.387631 14 H 0.397066 0.474393 -0.000042 -0.024074 15 H 0.003385 -0.000042 0.471732 -0.000062 16 H 0.387631 -0.024074 -0.000062 0.471786 Mulliken atomic charges: 1 1 C -0.225046 2 H 0.207327 3 C -0.433377 4 H 0.223830 5 C -0.433449 6 H 0.223871 7 H 0.218399 8 H 0.218447 9 C -0.225044 10 H 0.207328 11 C -0.433452 12 H 0.223870 13 C -0.433379 14 H 0.223831 15 H 0.218446 16 H 0.218398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008851 5 C 0.008868 9 C -0.017716 11 C 0.008865 13 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3803 YY= -35.6407 ZZ= -36.8762 XY= 0.0010 XZ= -2.0268 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3250 ZZ= 2.0896 XY= 0.0010 XZ= -2.0268 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0075 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0024 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0015 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6341 YYYY= -308.2155 ZZZZ= -86.4975 XXXY= 0.0066 XXXZ= -13.2386 YYYX= 0.0022 YYYZ= 0.0013 ZZZX= -2.6582 ZZZY= 0.0003 XXYY= -111.4944 XXZZ= -73.4618 YYZZ= -68.8250 XXYZ= 0.0005 YYXZ= -4.0294 ZZXY= 0.0002 N-N= 2.317617321061D+02 E-N=-1.001863845678D+03 KE= 2.312264114592D+02 1|1|UNPC-CH-LAPTOP-10|FTS|RHF|3-21G|C6H10|CSY07|15-Feb-2010|0||# opt=( ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card R equired||0,1|C,1.4058043676,-0.0017851379,-0.3103197041|H,1.774126128, -0.0024378718,-1.321154002|C,0.9842794445,1.2051731126,0.2337409188|H, 0.8549552418,1.2776143205,1.2977344764|C,0.9813288267,-1.2071527984,0. 234376679|H,0.8512363829,-1.2785204645,1.2983237381|H,1.2981786528,2.1 242613438,-0.2294848855|H,1.2929620796,-2.1274160755,-0.2280553965|C,- 1.4055717512,0.0014208496,0.3103606576|H,-1.7739058469,0.0017321221,1. 3211906106|C,-0.9838018268,-1.2049715907,-0.2341709887|H,-0.8538728796 ,-1.2767758968,-1.2981085766|C,-0.9813470257,1.2073590765,-0.233867522 9|H,-0.851852558,1.2793569466,-1.297870295|H,-1.2975098571,-2.12446820 18,0.22838173|H,-1.2932041986,2.1272097357,0.2292192308||Version=IA32W -G09RevA.02|State=1-A|HF=-231.6193223|RMSD=1.950e-009|RMSF=4.193e-005| Dipole=-0.0000162,-0.0003177,0.0000005|Quadrupole=-4.0925645,2.4720649 ,1.6204996,0.007221,-1.3757266,0.0014703|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 14:39:45 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\csy07\Desktop\mod 3\cope b\d.chk Charge = 0 Multiplicity = 1 C,0,1.4058043676,-0.0017851379,-0.3103197041 H,0,1.774126128,-0.0024378718,-1.321154002 C,0,0.9842794445,1.2051731126,0.2337409188 H,0,0.8549552418,1.2776143205,1.2977344764 C,0,0.9813288267,-1.2071527984,0.234376679 H,0,0.8512363829,-1.2785204645,1.2983237381 H,0,1.2981786528,2.1242613438,-0.2294848855 H,0,1.2929620796,-2.1274160755,-0.2280553965 C,0,-1.4055717512,0.0014208496,0.3103606576 H,0,-1.7739058469,0.0017321221,1.3211906106 C,0,-0.9838018268,-1.2049715907,-0.2341709887 H,0,-0.8538728796,-1.2767758968,-1.2981085766 C,0,-0.9813470257,1.2073590765,-0.2338675229 H,0,-0.851852558,1.2793569466,-1.297870295 H,0,-1.2975098571,-2.1244682018,0.22838173 H,0,-1.2932041986,2.1272097357,0.2292192308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6765 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7762 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7773 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.3922 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4571 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.7773 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.6765 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.0202 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3919 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.4565 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.7762 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.3919 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.457 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.4565 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,13) 1.3894 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1843 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1962 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4982 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8773 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0068 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 113.8222 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.8811 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 119.0176 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 113.8217 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1963 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.1844 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 120.4984 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.881 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 119.0175 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 113.8215 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 118.8771 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 119.0068 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 113.8221 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.495 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -18.0657 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 35.8299 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -177.7408 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 164.5339 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 18.0786 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -35.7934 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 177.7513 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 164.533 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) 18.0786 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) -35.7932 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) 177.7524 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) -164.4949 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) -18.0661 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 35.8289 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -177.7423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.405804 -0.001785 -0.310320 2 1 0 1.774126 -0.002438 -1.321154 3 6 0 0.984279 1.205173 0.233741 4 1 0 0.854955 1.277614 1.297734 5 6 0 0.981329 -1.207153 0.234377 6 1 0 0.851236 -1.278520 1.298324 7 1 0 1.298179 2.124261 -0.229485 8 1 0 1.292962 -2.127416 -0.228055 9 6 0 -1.405572 0.001421 0.310361 10 1 0 -1.773906 0.001732 1.321191 11 6 0 -0.983802 -1.204972 -0.234171 12 1 0 -0.853873 -1.276776 -1.298109 13 6 0 -0.981347 1.207359 -0.233868 14 1 0 -0.851853 1.279357 -1.297870 15 1 0 -1.297510 -2.124468 0.228382 16 1 0 -1.293204 2.127210 0.229219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389400 2.121292 0.000000 4 H 2.127472 3.056466 1.074269 0.000000 5 C 1.389167 2.121212 2.412328 2.705692 0.000000 6 H 2.127283 3.056432 2.705507 2.556138 1.074244 7 H 2.130303 2.437441 1.076027 1.801571 3.378444 8 H 2.130213 2.437605 3.378564 3.756876 1.076031 9 C 2.879078 3.573840 2.676991 2.777329 2.676512 10 H 3.573849 4.423860 3.199750 2.922214 3.199044 11 C 2.676504 3.199029 3.146599 3.448332 2.020218 12 H 2.776233 2.920761 3.447526 4.022860 2.391929 13 C 2.677007 3.199755 2.020483 2.392226 3.146620 14 H 2.777336 2.922209 2.392220 3.106503 3.448342 15 H 3.479065 4.042156 4.036472 4.165428 2.456544 16 H 3.479708 4.043213 2.457052 2.545216 4.036273 6 7 8 9 10 6 H 0.000000 7 H 3.756711 0.000000 8 H 1.801549 4.251681 0.000000 9 C 2.776239 3.479677 3.479069 0.000000 10 H 2.920778 4.043195 4.042167 1.075847 0.000000 11 C 2.391927 4.036242 2.456541 1.389168 2.121214 12 H 3.106262 4.164173 2.545094 2.127283 3.056431 13 C 3.447545 2.457024 4.036489 1.389402 2.121295 14 H 4.022869 2.545181 4.165433 2.127471 3.056467 15 H 2.545096 4.999894 2.630378 2.130212 2.437604 16 H 4.164206 2.631669 4.999920 2.130303 2.437443 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412332 2.705510 0.000000 14 H 2.705689 2.556134 1.074269 0.000000 15 H 1.076031 1.801546 3.378566 3.756871 0.000000 16 H 3.378445 3.756709 1.076025 1.801568 4.251680 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 -1.412519 -0.000057 0.277613 2 1 0 -1.804215 -0.000186 1.279622 3 6 0 -0.976992 1.206344 -0.256565 4 1 0 -0.822907 1.278550 -1.317272 5 6 0 -0.976988 -1.205984 -0.257027 6 1 0 -0.822312 -1.277588 -1.317663 7 1 0 -1.300436 2.125850 0.199206 8 1 0 -1.300405 -2.125831 0.198084 9 6 0 1.412514 -0.000343 -0.277615 10 1 0 1.804222 -0.000556 -1.279619 11 6 0 0.976733 -1.206178 0.257028 12 1 0 0.822045 -1.277746 1.317665 13 6 0 0.977247 1.206154 0.256562 14 1 0 0.823168 1.278387 1.317268 15 1 0 1.299969 -2.126092 -0.198075 16 1 0 1.300902 2.125588 -0.199198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906447 4.0340046 2.4717591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617321061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\csy07\De sktop\mod 3\cope b\d.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322340 A.U. after 1 cycles Convg = 0.3218D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-11 9.37D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-12 3.25D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.48D-14 6.63D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28001 0.28796 0.30967 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37754 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41869 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88004 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98262 1.06953 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09157 1.12128 1.14691 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28947 1.29572 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38373 1.40632 1.41958 1.43374 Alpha virt. eigenvalues -- 1.45978 1.48853 1.61263 1.62754 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95845 2.00060 2.28253 2.30813 Alpha virt. eigenvalues -- 2.75430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303704 0.407691 0.438449 -0.049713 0.438470 -0.049721 2 H 0.407691 0.468731 -0.042373 0.002273 -0.042382 0.002274 3 C 0.438449 -0.042373 5.373069 0.397066 -0.112862 0.000556 4 H -0.049713 0.002273 0.397066 0.474392 0.000558 0.001854 5 C 0.438470 -0.042382 -0.112862 0.000558 5.373409 0.397094 6 H -0.049721 0.002274 0.000556 0.001854 0.397094 0.474357 7 H -0.044475 -0.002377 0.387631 -0.024073 0.003386 -0.000042 8 H -0.044470 -0.002376 0.003385 -0.000042 0.387640 -0.024065 9 C -0.052657 0.000010 -0.055776 -0.006380 -0.055857 -0.006396 10 H 0.000010 0.000004 0.000219 0.000397 0.000215 0.000399 11 C -0.055860 0.000215 -0.018465 0.000460 0.093193 -0.021024 12 H -0.006397 0.000399 0.000461 -0.000005 -0.021024 0.000961 13 C -0.055774 0.000219 0.093394 -0.021003 -0.018464 0.000461 14 H -0.006380 0.000397 -0.021003 0.000959 0.000460 -0.000005 15 H 0.001085 -0.000016 0.000187 -0.000011 -0.010574 -0.000564 16 H 0.001083 -0.000016 -0.010560 -0.000564 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044475 -0.044470 -0.052657 0.000010 -0.055860 -0.006397 2 H -0.002377 -0.002376 0.000010 0.000004 0.000215 0.000399 3 C 0.387631 0.003385 -0.055776 0.000219 -0.018465 0.000461 4 H -0.024073 -0.000042 -0.006380 0.000397 0.000460 -0.000005 5 C 0.003386 0.387640 -0.055857 0.000215 0.093193 -0.021024 6 H -0.000042 -0.024065 -0.006396 0.000399 -0.021024 0.000961 7 H 0.471787 -0.000062 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000062 0.471731 0.001085 -0.000016 -0.010574 -0.000564 9 C 0.001084 0.001085 5.303703 0.407691 0.438471 -0.049721 10 H -0.000016 -0.000016 0.407691 0.468730 -0.042381 0.002274 11 C 0.000187 -0.010574 0.438471 -0.042381 5.373412 0.397095 12 H -0.000011 -0.000564 -0.049721 0.002274 0.397095 0.474358 13 C -0.010561 0.000187 0.438447 -0.042373 -0.112860 0.000556 14 H -0.000564 -0.000011 -0.049713 0.002273 0.000558 0.001854 15 H 0.000000 -0.000294 -0.044470 -0.002376 0.387640 -0.024066 16 H -0.000291 0.000000 -0.044475 -0.002377 0.003386 -0.000042 13 14 15 16 1 C -0.055774 -0.006380 0.001085 0.001083 2 H 0.000219 0.000397 -0.000016 -0.000016 3 C 0.093394 -0.021003 0.000187 -0.010560 4 H -0.021003 0.000959 -0.000011 -0.000564 5 C -0.018464 0.000460 -0.010574 0.000187 6 H 0.000461 -0.000005 -0.000564 -0.000011 7 H -0.010561 -0.000564 0.000000 -0.000291 8 H 0.000187 -0.000011 -0.000294 0.000000 9 C 0.438447 -0.049713 -0.044470 -0.044475 10 H -0.042373 0.002273 -0.002376 -0.002377 11 C -0.112860 0.000558 0.387640 0.003386 12 H 0.000556 0.001854 -0.024066 -0.000042 13 C 5.373068 0.397066 0.003385 0.387631 14 H 0.397066 0.474393 -0.000042 -0.024074 15 H 0.003385 -0.000042 0.471732 -0.000062 16 H 0.387631 -0.024074 -0.000062 0.471786 Mulliken atomic charges: 1 1 C -0.225046 2 H 0.207327 3 C -0.433377 4 H 0.223830 5 C -0.433449 6 H 0.223871 7 H 0.218399 8 H 0.218447 9 C -0.225044 10 H 0.207328 11 C -0.433452 12 H 0.223870 13 C -0.433379 14 H 0.223831 15 H 0.218446 16 H 0.218398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008851 5 C 0.008868 9 C -0.017716 11 C 0.008865 13 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212447 2 H 0.027465 3 C 0.084195 4 H -0.009717 5 C 0.084150 6 H -0.009685 7 H 0.017983 8 H 0.018059 9 C -0.212438 10 H 0.027464 11 C 0.084133 12 H -0.009686 13 C 0.084195 14 H -0.009717 15 H 0.018060 16 H 0.017983 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184982 2 H 0.000000 3 C 0.092462 4 H 0.000000 5 C 0.092524 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184973 10 H 0.000000 11 C 0.092508 12 H 0.000000 13 C 0.092461 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3803 YY= -35.6407 ZZ= -36.8762 XY= 0.0010 XZ= -2.0268 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3250 ZZ= 2.0896 XY= 0.0010 XZ= -2.0268 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0075 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0024 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0015 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6341 YYYY= -308.2155 ZZZZ= -86.4975 XXXY= 0.0066 XXXZ= -13.2386 YYYX= 0.0022 YYYZ= 0.0013 ZZZX= -2.6582 ZZZY= 0.0003 XXYY= -111.4944 XXZZ= -73.4618 YYZZ= -68.8250 XXYZ= 0.0005 YYXZ= -4.0294 ZZXY= 0.0002 N-N= 2.317617321061D+02 E-N=-1.001863845721D+03 KE= 2.312264114757D+02 Exact polarizability: 64.158 0.001 70.941 -5.803 0.001 49.765 Approx polarizability: 63.870 0.001 69.191 -7.399 0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8683 0.0003 0.0010 0.0011 1.4895 2.2023 Low frequencies --- 6.2074 209.6332 396.1234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0472448 2.5539114 0.4528876 Diagonal vibrational hyperpolarizability: 0.0014781 0.0432003 -0.0004578 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8683 209.6332 396.1234 Red. masses -- 9.8855 2.2192 6.7662 Frc consts -- 3.8960 0.0575 0.6255 IR Inten -- 5.8606 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9064 Depolar (P) -- 0.2905 0.5431 0.3839 Depolar (U) -- 0.4502 0.7039 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.24 0.01 -0.02 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2522 422.1238 497.1840 Red. masses -- 4.3764 1.9982 1.8040 Frc consts -- 0.4532 0.2098 0.2627 IR Inten -- 0.0001 6.3603 0.0000 Raman Activ -- 17.2190 0.0004 3.8816 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1868 574.8450 876.3200 Red. masses -- 1.5778 2.6375 1.6033 Frc consts -- 0.2593 0.5135 0.7254 IR Inten -- 1.2890 0.0000 171.9183 Raman Activ -- 0.0000 36.2228 0.0002 Depolar (P) -- 0.7500 0.7495 0.7239 Depolar (U) -- 0.8571 0.8568 0.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 6 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 14 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.12 10 11 12 A A A Frequencies -- 876.8003 905.4520 909.8389 Red. masses -- 1.3915 1.1817 1.1448 Frc consts -- 0.6303 0.5708 0.5583 IR Inten -- 0.0040 30.1240 0.0011 Raman Activ -- 9.7486 0.0000 0.7392 Depolar (P) -- 0.7220 0.5843 0.7500 Depolar (U) -- 0.8386 0.7376 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 5 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 7 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 12 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 15 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 16 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.2631 1087.1818 1097.2064 Red. masses -- 1.2971 1.9473 1.2735 Frc consts -- 0.7940 1.3561 0.9033 IR Inten -- 3.4843 0.0000 38.3273 Raman Activ -- 0.0000 36.4415 0.0001 Depolar (P) -- 0.1793 0.1282 0.7418 Depolar (U) -- 0.3041 0.2272 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 7 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 15 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5218 1135.3509 1137.4434 Red. masses -- 1.0523 1.7021 1.0261 Frc consts -- 0.7605 1.2927 0.7822 IR Inten -- 0.0013 4.2911 2.7790 Raman Activ -- 3.5579 0.0000 0.0001 Depolar (P) -- 0.7500 0.7499 0.2350 Depolar (U) -- 0.8571 0.8571 0.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 15 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0296 1222.0487 1247.4961 Red. masses -- 1.2569 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9728 12.5977 7.7146 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 5 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 6 1 0.16 0.00 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 7 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 8 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 -0.16 0.00 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 15 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 16 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.2581 1367.8165 1391.5237 Red. masses -- 1.3420 1.4595 1.8716 Frc consts -- 1.2698 1.6088 2.1352 IR Inten -- 6.2390 2.9309 0.0001 Raman Activ -- 0.0001 0.0007 23.8788 Depolar (P) -- 0.7500 0.3541 0.2108 Depolar (U) -- 0.8571 0.5230 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8322 1414.3996 1575.1962 Red. masses -- 1.3671 1.9585 1.4008 Frc consts -- 1.6055 2.3084 2.0479 IR Inten -- 0.0039 1.1691 4.8988 Raman Activ -- 26.0220 0.0913 0.0000 Depolar (P) -- 0.7500 0.7500 0.1447 Depolar (U) -- 0.8571 0.8571 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 4 1 0.08 0.21 -0.05 0.11 0.36 -0.04 0.00 -0.14 -0.03 5 6 -0.03 0.04 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 6 1 -0.07 0.18 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 7 1 -0.06 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.03 0.04 0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 9 6 0.00 0.07 0.01 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.04 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.18 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 13 6 0.03 -0.05 -0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 14 1 0.08 -0.21 -0.05 0.11 -0.36 -0.04 0.00 -0.14 0.03 15 1 0.03 -0.04 0.06 -0.21 -0.09 0.00 -0.12 -0.19 0.21 16 1 -0.06 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9331 1677.6876 1679.4614 Red. masses -- 1.2443 1.4317 1.2232 Frc consts -- 1.8907 2.3742 2.0327 IR Inten -- 0.0000 0.1998 11.5188 Raman Activ -- 18.2957 0.0135 0.0000 Depolar (P) -- 0.7500 0.7498 0.7498 Depolar (U) -- 0.8571 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 -0.07 0.33 0.05 5 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 6 1 0.08 0.26 -0.02 -0.10 -0.33 0.03 -0.07 -0.33 0.05 7 1 0.07 0.19 -0.29 0.01 -0.09 0.30 0.07 0.15 -0.32 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 0.10 -0.33 -0.03 -0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 14 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 -0.07 -0.33 0.05 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 16 1 0.07 -0.19 -0.29 -0.01 -0.09 -0.30 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7099 1731.9451 3298.9482 Red. masses -- 1.2187 2.5153 1.0604 Frc consts -- 2.0283 4.4453 6.7992 IR Inten -- 0.0001 0.0000 18.9108 Raman Activ -- 18.7461 3.3303 0.2104 Depolar (P) -- 0.7470 0.7500 0.7495 Depolar (U) -- 0.8552 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 -0.01 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 4 1 0.07 -0.31 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.28 5 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.03 0.01 6 1 0.08 0.33 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.23 7 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.12 0.34 0.18 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.10 -0.30 0.15 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 -0.01 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.04 0.01 -0.23 13 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 14 1 -0.07 -0.31 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.28 15 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.10 0.30 0.15 16 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.12 -0.34 0.18 34 35 36 A A A Frequencies -- 3299.4077 3303.8003 3305.7854 Red. masses -- 1.0589 1.0632 1.0571 Frc consts -- 6.7916 6.8375 6.8063 IR Inten -- 0.0792 0.0097 42.1933 Raman Activ -- 48.5509 150.8043 0.0300 Depolar (P) -- 0.7500 0.2633 0.4896 Depolar (U) -- 0.8571 0.4168 0.6574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 -0.14 0.00 0.35 0.00 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.05 0.01 -0.30 -0.04 -0.01 0.24 -0.05 -0.02 0.33 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.06 0.01 0.34 -0.04 0.01 0.23 0.06 -0.02 -0.34 7 1 -0.10 0.30 0.16 0.10 -0.30 -0.16 0.11 -0.31 -0.16 8 1 0.12 0.34 -0.18 0.10 0.29 -0.15 -0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.14 0.00 -0.35 0.00 0.00 0.01 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.06 -0.01 0.34 0.04 0.01 -0.23 -0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.05 -0.01 -0.30 0.04 -0.01 -0.24 0.05 -0.02 -0.33 15 1 0.12 -0.34 -0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 16 1 -0.10 -0.30 0.16 -0.10 -0.30 0.16 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8726 3319.4184 3372.2457 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0512 7.0360 7.4682 IR Inten -- 26.5237 0.0006 6.1962 Raman Activ -- 0.0005 318.5270 0.0115 Depolar (P) -- 0.7250 0.1431 0.5290 Depolar (U) -- 0.8406 0.2504 0.6919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3377.8905 3378.2469 3382.7809 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4927 7.4877 7.4984 IR Inten -- 0.0003 0.0048 43.3465 Raman Activ -- 124.5538 93.0897 0.0083 Depolar (P) -- 0.6442 0.7500 0.7489 Depolar (U) -- 0.7836 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 0.06 0.03 -0.36 5 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 7 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 8 1 0.09 0.28 -0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 12 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 13 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 15 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 16 1 -0.09 -0.28 0.13 -0.10 -0.28 0.14 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13459 447.38204 730.14444 X 0.99990 0.00006 -0.01383 Y -0.00006 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59064 4.03400 2.47176 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.9 (Joules/Mol) 95.77196 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.93 603.21 607.34 715.34 (Kelvin) 759.94 827.07 1260.83 1261.52 1302.74 1309.05 1466.49 1564.21 1578.63 1593.47 1633.51 1636.53 1676.22 1758.25 1794.87 1823.30 1967.98 2002.09 2031.31 2035.00 2266.35 2310.58 2413.82 2416.37 2418.16 2491.88 4746.44 4747.11 4753.43 4756.28 4772.23 4775.90 4851.90 4860.02 4860.54 4867.06 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813260D-57 -57.089771 -131.454055 Total V=0 0.129265D+14 13.111480 30.190298 Vib (Bot) 0.216906D-69 -69.663729 -160.406663 Vib (Bot) 1 0.947586D+00 -0.023381 -0.053837 Vib (Bot) 2 0.451225D+00 -0.345607 -0.795790 Vib (Bot) 3 0.419055D+00 -0.377729 -0.869753 Vib (Bot) 4 0.415291D+00 -0.381648 -0.878777 Vib (Bot) 5 0.331393D+00 -0.479656 -1.104449 Vib (Bot) 6 0.303300D+00 -0.518128 -1.193034 Vib (Bot) 7 0.266451D+00 -0.574382 -1.322564 Vib (V=0) 0.344764D+01 0.537522 1.237690 Vib (V=0) 1 0.157141D+01 0.196290 0.451973 Vib (V=0) 2 0.117350D+01 0.069483 0.159992 Vib (V=0) 3 0.115239D+01 0.061598 0.141834 Vib (V=0) 4 0.114997D+01 0.060688 0.139739 Vib (V=0) 5 0.109985D+01 0.041334 0.095175 Vib (V=0) 6 0.108480D+01 0.035350 0.081395 Vib (V=0) 7 0.106657D+01 0.027987 0.064443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108161 11.761975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026005 0.000152574 0.000016679 2 1 0.000007371 -0.000010014 0.000000706 3 6 -0.000022329 -0.000053872 -0.000032986 4 1 0.000014691 -0.000005717 -0.000021135 5 6 0.000005251 -0.000089809 0.000012536 6 1 0.000027734 0.000000925 -0.000003557 7 1 0.000012600 -0.000025238 0.000023395 8 1 0.000023760 0.000033298 0.000021323 9 6 0.000024975 0.000152369 -0.000018387 10 1 -0.000007017 -0.000009867 -0.000000621 11 6 -0.000006763 -0.000089098 -0.000012445 12 1 -0.000027321 0.000001195 0.000003494 13 6 0.000022530 -0.000060177 0.000032553 14 1 -0.000014920 -0.000005653 0.000020907 15 1 -0.000023459 0.000032858 -0.000020712 16 1 -0.000011099 -0.000023773 -0.000021750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152574 RMS 0.000041933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076376 RMS 0.000022141 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04728 0.00877 0.01065 0.01343 0.01374 Eigenvalues --- 0.01683 0.02140 0.02460 0.02621 0.03174 Eigenvalues --- 0.03309 0.03568 0.04129 0.04642 0.04712 Eigenvalues --- 0.05283 0.08259 0.11807 0.12123 0.12429 Eigenvalues --- 0.12503 0.12596 0.13008 0.13501 0.15930 Eigenvalues --- 0.16005 0.18254 0.22093 0.31863 0.35352 Eigenvalues --- 0.35759 0.36305 0.36446 0.37506 0.38643 Eigenvalues --- 0.39098 0.39277 0.39700 0.40338 0.48184 Eigenvalues --- 0.50243 0.512851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R13 R24 R25 1 0.37808 -0.37800 0.19674 0.19672 -0.19657 R21 D12 D8 D4 D16 1 -0.19657 0.16628 0.16628 0.16624 0.16623 Angle between quadratic step and forces= 62.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049600 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 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 2.62559 -0.00007 0.00000 -0.00025 -0.00025 2.62534 R3 2.62515 0.00005 0.00000 0.00019 0.00019 2.62534 R4 5.05786 0.00001 0.00000 0.00048 0.00048 5.05834 R5 5.24632 0.00002 0.00000 0.00121 0.00121 5.24753 R6 5.05881 -0.00003 0.00000 -0.00047 -0.00047 5.05834 R7 5.24840 -0.00002 0.00000 -0.00087 -0.00087 5.24753 R8 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R9 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03333 R10 5.05878 -0.00003 0.00000 -0.00044 -0.00044 5.05834 R11 3.81816 0.00000 0.00000 -0.00010 -0.00010 3.81806 R12 4.52064 0.00000 0.00000 0.00006 0.00006 4.52070 R13 4.64316 0.00001 0.00000 0.00015 0.00015 4.64331 R14 5.24839 -0.00002 0.00000 -0.00086 -0.00086 5.24753 R15 4.52065 0.00000 0.00000 0.00005 0.00005 4.52070 R16 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R17 2.03340 -0.00004 0.00000 -0.00007 -0.00007 2.03333 R18 5.05788 0.00001 0.00000 0.00047 0.00047 5.05834 R19 3.81766 0.00000 0.00000 0.00040 0.00040 3.81806 R20 4.52009 0.00001 0.00000 0.00061 0.00061 4.52070 R21 4.64220 0.00002 0.00000 0.00111 0.00111 4.64331 R22 5.24633 0.00002 0.00000 0.00120 0.00120 5.24753 R23 4.52009 0.00001 0.00000 0.00061 0.00061 4.52070 R24 4.64310 0.00001 0.00000 0.00021 0.00021 4.64331 R25 4.64219 0.00002 0.00000 0.00112 0.00112 4.64331 R26 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R27 2.62515 0.00005 0.00000 0.00019 0.00019 2.62534 R28 2.62559 -0.00008 0.00000 -0.00025 -0.00025 2.62534 R29 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R30 2.03340 -0.00004 0.00000 -0.00007 -0.00007 2.03333 R31 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R32 2.03339 -0.00003 0.00000 -0.00006 -0.00006 2.03333 A1 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A2 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A3 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A4 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A5 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A6 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A7 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A8 2.07725 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A9 1.98656 0.00001 0.00000 -0.00005 -0.00005 1.98651 A10 2.06291 -0.00001 0.00000 -0.00009 -0.00009 2.06283 A11 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A12 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A13 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A14 2.07725 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A15 1.98656 0.00001 0.00000 -0.00005 -0.00005 1.98651 A16 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A17 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A18 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 D1 -2.87098 0.00002 0.00000 -0.00005 -0.00005 -2.87103 D2 -0.31531 -0.00001 0.00000 -0.00026 -0.00026 -0.31556 D3 0.62535 0.00002 0.00000 -0.00032 -0.00032 0.62503 D4 -3.10216 -0.00002 0.00000 -0.00052 -0.00052 -3.10268 D5 2.87166 -0.00001 0.00000 -0.00062 -0.00062 2.87103 D6 0.31553 0.00001 0.00000 0.00003 0.00003 0.31556 D7 -0.62471 0.00000 0.00000 -0.00032 -0.00032 -0.62503 D8 3.10235 0.00002 0.00000 0.00034 0.00034 3.10268 D9 2.87164 -0.00001 0.00000 -0.00061 -0.00061 2.87103 D10 0.31553 0.00001 0.00000 0.00003 0.00003 0.31556 D11 -0.62471 0.00000 0.00000 -0.00032 -0.00032 -0.62503 D12 3.10236 0.00002 0.00000 0.00032 0.00032 3.10268 D13 -2.87098 0.00002 0.00000 -0.00006 -0.00006 -2.87103 D14 -0.31531 -0.00001 0.00000 -0.00025 -0.00025 -0.31556 D15 0.62533 0.00002 0.00000 -0.00030 -0.00030 0.62503 D16 -3.10219 -0.00002 0.00000 -0.00050 -0.00050 -3.10268 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.371870D-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 = -0.0001 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7762 -DE/DX = 0.0 ! ! R6 R(1,13) 2.677 -DE/DX = 0.0 ! ! R7 R(1,14) 2.7773 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,7) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7773 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R16 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R17 R(5,8) 1.076 -DE/DX = 0.0 ! ! R18 R(5,9) 2.6765 -DE/DX = 0.0 ! ! R19 R(5,11) 2.0202 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3919 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4565 -DE/DX = 0.0 ! ! R22 R(6,9) 2.7762 -DE/DX = 0.0 ! ! R23 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R24 R(7,13) 2.457 -DE/DX = 0.0 ! ! R25 R(8,11) 2.4565 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,13) 1.3894 -DE/DX = -0.0001 ! ! R29 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,14) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1843 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1962 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4982 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8773 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0068 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8222 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8811 -DE/DX = 0.0 ! ! A8 A(1,5,8) 119.0176 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8217 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1963 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1844 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.4984 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.881 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.0175 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8215 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.8771 -DE/DX = 0.0 ! ! A17 A(9,13,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8221 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.495 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0657 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 35.8299 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -177.7408 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 164.5339 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 18.0786 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -35.7934 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 177.7513 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 164.533 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) 18.0786 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) -35.7932 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) 177.7524 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) -164.4949 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) -18.0661 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 35.8289 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -177.7423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-10|Freq|RHF|3-21G|C6H10|CSY07|15-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,1.4058043676,-0.0017851379,-0.3103197041|H,1.774126128, -0.0024378718,-1.321154002|C,0.9842794445,1.2051731126,0.2337409188|H, 0.8549552418,1.2776143205,1.2977344764|C,0.9813288267,-1.2071527984,0. 234376679|H,0.8512363829,-1.2785204645,1.2983237381|H,1.2981786528,2.1 242613438,-0.2294848855|H,1.2929620796,-2.1274160755,-0.2280553965|C,- 1.4055717512,0.0014208496,0.3103606576|H,-1.7739058469,0.0017321221,1. 3211906106|C,-0.9838018268,-1.2049715907,-0.2341709887|H,-0.8538728796 ,-1.2767758968,-1.2981085766|C,-0.9813470257,1.2073590765,-0.233867522 9|H,-0.851852558,1.2793569466,-1.297870295|H,-1.2975098571,-2.12446820 18,0.22838173|H,-1.2932041986,2.1272097357,0.2292192308||Version=IA32W -G09RevA.02|State=1-A|HF=-231.6193223|RMSD=3.218e-010|RMSF=4.193e-005| ZeroPoint=0.1526223|Thermal=0.157981|Dipole=-0.0000162,-0.0003177,0.00 00005|DipoleDeriv=-0.6963348,0.0009304,0.03118,0.0007038,0.0241847,0.0 000569,-0.330377,0.000574,0.0348099,0.1503481,-0.0001291,0.0290828,-0. 0000986,0.0314635,-0.0000764,0.1463995,-0.0002212,-0.0994179,0.1440878 ,0.1255292,-0.0564788,0.1137545,0.012947,-0.0904967,0.0918791,0.100096 5,0.0955516,0.0396311,-0.0092022,0.0266432,-0.0256747,0.0244741,0.0206 16,-0.0263638,-0.0376444,-0.0932559,0.1434951,-0.1255556,-0.0564285,-0 .113976,0.0135411,0.0905469,0.091644,-0.1005948,0.0954153,0.039716,0.0 090387,0.0267555,0.0256076,0.0244206,-0.0207686,-0.0262272,0.0376088,- 0.0931927,0.0892393,-0.1249347,-0.0003267,-0.0648311,-0.0652697,0.0325 107,0.0265769,0.0355703,0.0299803,0.0898341,0.1244931,-0.0004279,0.064 4623,-0.0657659,-0.032423,0.026469,-0.0355247,0.0301092,-0.6963264,0.0 007032,0.0311734,0.0008554,0.0242019,-0.0001234,-0.3303806,0.0001727,0 .0348113,0.1503435,-0.0001331,0.0290878,-0.0001477,0.0314643,-0.000006 7,0.1463993,-0.0001257,-0.0994149,0.1439993,0.1252594,-0.0566474,0.113 7095,0.0129893,-0.0904114,0.0918515,0.100397,0.0954112,0.0396393,-0.00 90703,0.0268022,-0.0256455,0.0244955,0.0206927,-0.0263071,-0.0375658,- 0.0931914,0.1435455,-0.1258501,-0.0562581,-0.1140362,0.0134869,0.09063 59,0.0916729,-0.1002937,0.0955517,0.0397097,0.0091749,0.0265968,0.0256 377,0.0243983,-0.0206925,-0.0262815,0.0376879,-0.0932581,0.0894115,-0. 1248451,-0.0003376,-0.0648078,-0.0653304,0.0324374,0.0265587,0.0354765 ,0.0301,0.089661,0.1245913,-0.0004167,0.0644868,-0.0657011,-0.0324976, 0.0264863,-0.0356133,0.0299905|Polar=63.8812449,0.0072403,70.9414018,- 6.1308019,0.0053687,50.0419673|PolarDeriv=12.6554734,-0.0185073,-1.090 8741,-3.5241497,-0.0006411,-1.2072888,-0.0202315,-1.0312991,0.0100973, 0.0028984,-4.064257,0.0035123,-2.0919753,0.0008675,-1.7297043,0.215259 9,0.0031528,3.32086,1.6619456,-0.0004191,0.5020244,-2.022398,0.0010141 ,0.8151577,-0.000205,0.9775367,-0.0030002,0.0017419,-1.2973997,-0.0019 079,-2.296068,0.0032816,-0.1987334,3.8905445,-0.0058675,-7.012963,-4.4 170853,1.036934,3.7450893,6.6598695,0.7322021,1.0672015,4.1286568,1.43 82773,-1.5345748,-1.15331,3.4864321,0.7499117,1.3320034,1.9203669,3.15 15396,1.3383003,-0.1016925,-2.3012524,0.4586172,0.5678418,-0.3906255,0 .7465536,-0.0808269,0.2585836,-0.0661906,0.6185319,1.6769489,0.2077633 ,1.6011176,0.3385106,0.5486377,0.3861652,1.0558081,0.9018118,2.1438115 ,6.6157084,-4.4429082,-1.0147229,3.7361749,6.6551042,-0.7397396,1.0709 839,-4.1094427,1.4508675,1.5167107,1.1423624,3.4858617,-0.7577023,1.32 25756,-1.9179317,3.1640164,1.3451041,0.0911915,-2.2999076,0.4539753,-0 .566931,-0.3905782,0.7467726,0.0839588,0.2553357,0.0687191,0.6141363,- 1.6760842,-0.2052154,1.6001967,-0.3367338,0.5456862,-0.3830455,1.05573 41,0.8933355,-2.1422453,6.6161885,1.9996958,2.2825202,1.6700713,-1.374 5206,-0.4872753,-0.1263784,0.9158899,2.9282139,7.8694774,-0.4156996,-1 .4262694,0.6783127,-0.4694674,-0.9490351,-2.1506653,0.6740791,2.281489 4,-0.6630335,1.9882114,-2.276274,1.6637209,-1.3702726,0.4856662,-0.129 2576,-0.906721,2.9177298,-7.8921889,0.414298,-1.4246121,-0.6761739,-0. 4634354,0.9435595,-2.1519923,0.6669176,-2.28106,-0.6589858,-12.6552655 ,0.0151266,1.0909228,3.5241289,0.0005591,1.2073592,0.0130909,1.0313667 ,0.0041825,0.0039528,4.0642349,-0.0007745,2.09198,-0.0001932,1.7297381 ,-0.2151963,0.0023596,-3.3207812,-1.662035,0.0002782,-0.5020321,2.0224 429,-0.0006573,-0.8152047,-0.000551,-0.9775433,0.0028982,-0.0002867,1. 2973945,0.0005322,2.2961032,-0.001827,0.1987188,-3.8905706,0.0036303,7 .0129308,4.429153,-1.037075,-3.7283117,-6.6540337,-0.7322204,-1.072470 5,-4.1260171,-1.4359905,1.5303075,1.1495243,-3.4870386,-0.7540327,-1.3 306306,-1.9220024,-3.1555055,-1.344781,0.0954465,2.2999815,-0.4563626, -0.5665491,0.3893779,-0.7469706,0.081943,-0.2561273,0.0668935,-0.61686 24,-1.6747626,-0.2071743,-1.6000307,-0.3366223,-0.5473991,-0.3842298,- 1.0543703,-0.8980576,-2.1407665,-6.6155438,4.430814,1.0145471,-3.75278 61,-6.6609149,0.7397543,-1.0657471,4.1120463,-1.4530809,-1.5207135,-1. 1461165,-3.4851558,0.7536157,-1.32402,1.9163692,-3.1599727,-1.3386982, -0.0973549,2.3011655,-0.4561914,0.5682397,0.3918162,-0.7463437,-0.0828 584,-0.2577883,-0.0680093,-0.6158179,1.678265,0.2057987,-1.6012825,0.3 38592,-0.546881,0.3849734,-1.0571823,-0.8970347,2.145273,-6.6163271,-2 .0005219,-2.2819566,-1.6710994,1.372596,0.4860219,0.1276048,-0.9152989 ,-2.9280977,-7.8745979,0.4147148,1.4232415,-0.6767513,0.4677857,0.9476 348,2.1481695,-0.6722302,-2.2799411,0.6596859,-1.9875159,2.2769473,-1. 6628905,1.3721362,-0.4869004,0.1280366,0.9073705,-2.9179682,7.8870347, -0.415252,1.4275666,0.6777113,0.4651051,-0.9449533,2.1544016,-0.668784 3,2.2825731,0.6622738|HyperPolar=0.0020775,0.0064893,-0.0023195,-0.081 5152,0.0007466,-0.0010178,-0.000014,0.0001004,0.0348674,0.0000083|PG=C 01 [X(C6H10)]|NImag=1||0.31225889,0.00063697,0.72071742,-0.21783854,0. 00001092,0.67450882,-0.08039858,0.00004030,0.09746235,0.07391785,0.000 03605,-0.07087629,-0.00017369,-0.00002519,0.07346034,0.10724136,-0.000 17672,-0.32476749,-0.11825875,0.00020135,0.34441454,-0.08430262,-0.027 42482,0.04908136,0.00126772,0.01020483,0.00446138,0.11536768,0.0676388 1,-0.29703010,-0.10858162,0.00013892,0.00179814,0.00297161,0.06085796, 0.75771829,0.05359711,-0.10016179,-0.17661836,0.01099959,-0.03543989,- 0.01179117,-0.13860070,0.02314539,0.69705371,-0.00262006,0.01590891,0. 01857110,0.00591966,0.00297237,0.00329035,-0.03245994,-0.00790545,0.03 692146,0.05398951,0.00471807,0.00186906,-0.03534656,0.00067323,-0.0046 2018,-0.00228257,0.00227351,-0.06875019,-0.01357971,-0.00396375,0.0664 3348,0.00202709,0.00593563,-0.01093899,0.00116313,-0.00164334,0.001090 35,0.04962439,-0.02145330,-0.36577966,-0.04794738,0.02085197,0.3869962 5,-0.08440871,0.02676886,0.04942929,0.00122731,-0.01020585,0.00445469, 0.09401024,-0.04036445,-0.01114449,-0.01302190,0.00034751,-0.00352584, 0.11519387,-0.06829160,-0.29725371,0.10874943,-0.00014046,0.00184589,- 0.00299555,0.03994510,-0.07384197,0.00978445,-0.00678041,0.00130463,-0 .00092866,-0.05919867,0.75845531,0.05398998,0.10037827,-0.17681951,0.0 1108615,0.03541015,-0.01180982,-0.01114570,-0.00973079,0.01752151,-0.0 0042072,-0.00052019,0.00104654,-0.13893057,-0.02311007,0.69711318,-0.0 0267703,-0.01586782,0.01867417,0.00591617,-0.00299565,0.00329794,-0.01 299265,0.00680857,-0.00042086,0.00221355,0.00002640,-0.00068520,-0.032 51002,0.00781755,0.03715327,0.05407505,-0.00472614,0.00194001,0.035299 91,-0.00069762,-0.00460887,0.00227823,-0.00031485,0.00129048,0.0005200 2,-0.00003547,-0.00046713,-0.00081375,-0.00234206,-0.06874218,0.013272 94,0.00397257,0.06638990,0.00201914,-0.00595729,-0.01095649,0.00117313 ,0.00164250,0.00109084,-0.00353309,0.00094118,0.00104634,-0.00068102,0 .00081619,0.00026680,0.04986057,0.02113395,-0.36580649,-0.04818644,-0. 02051128,0.38702824,0.00793481,0.02399115,-0.00723101,-0.00432347,-0.0 0073779,-0.00231536,-0.06337129,-0.08792736,0.04658092,-0.00019443,-0. 00234130,0.00123509,-0.00232477,-0.00106059,0.00441701,0.00030763,-0.0 0040822,0.00077901,0.07134996,-0.01379939,-0.02241858,0.01836892,0.000 47526,0.00125080,-0.00032751,-0.07197961,-0.28401023,0.10937516,0.0015 9910,0.00451923,-0.00232604,0.00323888,-0.00403371,-0.00404753,-0.0000 3691,0.00021132,-0.00000980,0.08052890,0.30474749,-0.00674778,-0.01089 088,0.00894330,-0.00214318,0.00030347,0.00046620,0.04840460,0.11146013 ,-0.12435626,0.01122815,0.03080732,-0.01140954,-0.00034409,-0.00441350 ,0.00012635,0.00015760,-0.00056332,0.00054844,-0.04818720,-0.12127181, 0.12355621,0.00791442,-0.02408500,-0.00725803,-0.00432565,0.00075027,- 0.00231549,-0.00233338,0.00106271,0.00443310,0.00031044,0.00040991,0.0 0077847,-0.06297554,0.08741608,0.04623807,-0.00019600,0.00236962,0.001 24601,0.00043430,-0.00053127,0.00044289,0.07097276,0.01372248,-0.02239 885,-0.01832676,-0.00046341,0.00124996,0.00033293,-0.00324201,-0.00401 933,0.00403910,0.00003701,0.00021013,0.00000758,0.07147227,-0.28458492 ,-0.10934105,-0.00158009,0.00449549,0.00230960,0.00052706,-0.00125347, -0.00074591,-0.07999196,0.30534325,-0.00673061,0.01091792,0.00894849,- 0.00214546,-0.00029921,0.00046506,-0.00033341,0.00441797,0.00012652,0. 00016046,0.00056427,0.00054833,0.04808239,-0.11142592,-0.12416384,0.01 115394,-0.03084597,-0.01138351,0.00044464,0.00074571,0.00082740,-0.047 82335,0.12122870,0.12333997,-0.02093894,-0.00008170,0.00153777,0.00038 841,-0.00000168,-0.00030764,-0.02614719,-0.00236667,0.00531824,0.00051 611,-0.00204777,0.00094088,-0.02592704,0.00251344,0.00530161,0.0004877 1,0.00205140,0.00093391,-0.00103604,-0.00019505,-0.00063811,-0.0010443 6,0.00019809,-0.00064445,0.31226163,-0.00010925,-0.10596452,0.00003500 ,0.00000297,-0.00089599,0.00000184,-0.11993010,0.04616518,0.00624716,0 .01273687,0.00040948,0.00360492,0.12013539,0.04587941,-0.00623927,-0.0 1272668,0.00043168,-0.00361629,0.00606303,-0.00029323,0.00315160,-0.00 607185,-0.00027922,-0.00315357,0.00024722,0.72071415,0.00153776,-0.000 02346,0.00492816,0.00027256,-0.00000037,0.00049414,0.00435264,-0.00675 770,0.00050578,-0.00335460,-0.00179820,0.00140413,0.00440437,0.0067690 3,0.00050139,-0.00336503,0.00181032,0.00140429,-0.00236891,-0.00069576 ,-0.00076690,-0.00236961,0.00070181,-0.00077082,-0.21783998,0.00047115 ,0.67450585,0.00038830,-0.00000564,0.00027252,-0.00049809,0.00000065,- 0.00019284,0.00055502,0.00029105,0.00099500,-0.00008290,0.00018191,-0. 00062460,0.00056767,-0.00028533,0.00099736,-0.00008318,-0.00018161,-0. 00062568,-0.00002322,0.00000576,-0.00007929,-0.00002470,-0.00000625,-0 .00007944,-0.08040133,-0.00000522,0.09746565,0.07392047,-0.00000126,-0 .00089598,-0.00000006,0.00000027,-0.00007510,0.00000036,-0.00043401,0. 00064837,-0.00008630,-0.00026056,0.00006453,-0.00014672,0.00043340,0.0 0064926,0.00008453,0.00026117,0.00006455,0.00014831,0.00028302,0.00002 195,-0.00004653,-0.00028360,0.00002263,0.00004627,0.00000006,-0.070876 24,-0.00007948,0.00000786,0.07346006,-0.00030769,-0.00000088,0.0004941 3,-0.00019285,0.00000008,-0.00002305,-0.00022968,0.00010518,-0.0001929 4,0.00046169,0.00016633,0.00017810,-0.00022651,-0.00010140,-0.00019248 ,0.00046186,-0.00016732,0.00017877,0.00008895,0.00000720,0.00019939,0. 00008809,-0.00000766,0.00019957,0.10724402,-0.00009826,-0.32476534,-0. 11826182,0.00010083,0.34441207,-0.02620295,-0.11997330,0.00440538,0.00 056757,-0.00043323,-0.00022613,-0.09065122,0.04887903,0.00745163,0.009 28071,0.00021017,0.00283415,0.12353006,0.06092617,-0.00418944,-0.02167 500,0.00136658,-0.00512117,0.00564309,-0.00006933,0.00341687,-0.015707 34,-0.00122842,-0.00645902,-0.08431819,-0.02724160,0.04918806,0.001250 79,0.01020802,0.00446031,0.11546484,-0.00235042,0.04615459,-0.00678489 ,0.00028553,0.00064962,0.00010173,0.04886394,-0.02834927,-0.00201731,- 0.00580987,0.00018205,-0.00195201,-0.06132073,-0.05170610,0.00130669,0 .00874460,-0.00103692,0.00209864,-0.00370416,0.00060423,-0.00165938,0. 01495738,0.00037460,0.00569524,0.06782110,-0.29737159,-0.10884244,0.00 014295,0.00181835,0.00298359,0.06062786,0.75818984,0.00531578,0.006221 12,0.00050149,0.00099716,-0.00008688,-0.00019248,0.00742739,-0.0020025 6,-0.00126541,-0.00031008,0.00001699,0.00008967,-0.00418399,-0.0012950 6,-0.03389651,-0.01764384,-0.00004016,-0.00411230,0.00002203,0.0001155 3,-0.00005635,0.00599314,-0.00061257,0.00172417,0.05375526,-0.10048233 ,-0.17679047,0.01100673,-0.03543652,-0.01180515,-0.13888693,0.02341303 ,0.69710542,0.00051173,0.01272604,-0.00337082,-0.00008337,-0.00026078, 0.00046227,0.00926731,-0.00580160,-0.00031088,-0.00113015,0.00004322,- 0.00024990,-0.02169751,-0.00870045,-0.01764248,-0.00217359,-0.00011216 ,-0.00021165,-0.00070982,0.00002483,-0.00039928,0.00186978,0.00025326, 0.00057563,-0.00263081,0.01588066,0.01859265,0.00592435,0.00297248,0.0 0329246,-0.03252222,-0.00789415,0.03712358,0.05405708,-0.00205150,0.00 040786,-0.00180264,0.00018187,0.00006473,0.00016630,0.00020792,0.00018 301,0.00001713,0.00004346,0.00002257,0.00006463,-0.00132075,-0.0010145 4,0.00007949,0.00011687,-0.00007190,-0.00023090,0.00003894,-0.00003887 ,-0.00000558,0.00063133,-0.00005303,0.00039578,0.00473674,0.00188952,- 0.03534360,0.00067412,-0.00461764,-0.00228485,0.00226719,-0.06873417,- 0.01339669,-0.00395126,0.06641335,0.00094235,0.00361426,0.00140407,-0. 00062605,-0.00014690,0.00017878,0.00284097,-0.00195632,0.00008877,-0.0 0025131,0.00006455,-0.00006804,-0.00512554,-0.00208746,-0.00411199,-0. 00021115,0.00023145,0.00043335,-0.00023815,0.00004572,-0.00013111,-0.0 0000716,0.00060556,0.00037220,0.00203186,0.00595093,-0.01095254,0.0011 6933,-0.00164434,0.00109137,0.04981202,-0.02128618,-0.36580200,-0.0481 3917,0.02066288,0.38702292,-0.02587098,0.12009136,0.00435168,0.0005551 4,0.00043419,-0.00023006,0.12349826,-0.06130469,-0.00421011,-0.0217058 6,-0.00131899,-0.00511302,-0.09086991,-0.04872235,0.00743859,0.0092798 2,-0.00022801,0.00284542,-0.01570999,0.00126535,-0.00645939,0.00566124 ,0.00005889,0.00342391,-0.08439299,0.02695789,0.04932086,0.00124441,-0 .01020322,0.00445621,0.09401088,-0.04032397,-0.01111820,-0.01300713,0. 00034653,-0.00353521,0.11510208,0.00252929,0.04588866,0.00674187,-0.00 029067,0.00064802,-0.00010478,0.06090808,-0.05174921,-0.00130455,-0.00 870895,-0.00101591,-0.00208396,-0.04873614,-0.02812811,0.00198956,0.00 578100,0.00017073,0.00194987,-0.01491254,0.00041055,-0.00567672,0.0036 9724,0.00059587,0.00165351,-0.06810633,-0.29690970,0.10848650,-0.00013 615,0.00182591,-0.00298356,0.03998489,-0.07384072,0.00976845,-0.006776 44,0.00130481,-0.00093320,-0.05944079,0.75798294,0.00530407,-0.0062648 6,0.00050578,0.00099521,0.00008392,-0.00019297,-0.00421541,0.00131546, -0.03390635,-0.01763357,0.00008116,-0.00409957,0.00746251,0.00200405,- 0.00126606,-0.00031172,-0.00001643,0.00008851,0.00601038,0.00059924,0. 00172581,0.00001711,-0.00011559,-0.00005784,0.05383074,0.10005731,-0.1 7664622,0.01107889,0.03541303,-0.01179542,-0.01117152,-0.00974690,0.01 752125,-0.00042116,-0.00051915,0.00104653,-0.13864884,-0.02283999,0.69 705682,0.00049220,-0.01273755,-0.00334873,-0.00008272,0.00026096,0.000 46128,-0.02168350,0.00875306,-0.01763495,-0.00217129,0.00011726,-0.000 20962,0.00929329,0.00578940,-0.00031094,-0.00113036,-0.00004089,-0.000 25146,0.00186728,-0.00025841,0.00057502,-0.00071283,-0.00002358,-0.000 40036,-0.00266643,-0.01589610,0.01865242,0.00591144,-0.00299549,0.0032 9592,-0.01300750,0.00681259,-0.00042053,0.00221358,0.00002934,-0.00068 286,-0.03244806,0.00782907,0.03695322,0.05400818,0.00204774,0.00043302 ,0.00180583,-0.00018167,0.00006434,-0.00016735,0.00136439,-0.00103815, -0.00004206,-0.00011256,-0.00007121,0.00023109,-0.00023008,0.00016989, -0.00001630,-0.00004068,0.00002274,-0.00006400,-0.00063602,-0.00004986 ,-0.00039601,-0.00003748,-0.00003870,0.00000660,-0.00470790,0.00191911 ,0.03530322,-0.00069660,-0.00461145,0.00227600,-0.00031608,0.00129039, 0.00052111,-0.00003250,-0.00046715,-0.00081456,-0.00234720,-0.06875730 ,0.01345406,0.00398442,0.06640982,0.00093252,-0.00360706,0.00140433,-0 .00062424,0.00014814,0.00017811,-0.00510883,0.00209528,-0.00410004,-0. 00021012,-0.00023056,0.00043379,0.00283870,0.00194571,0.00008941,-0.00 025005,-0.00006408,-0.00006803,-0.00001064,-0.00060624,0.00037300,-0.0 0023831,-0.00004514,-0.00013096,0.00201449,-0.00594213,-0.01094310,0.0 0116695,0.00164150,0.00108984,-0.00352392,0.00093666,0.00104634,-0.000 68336,0.00081539,0.00026681,0.04967541,0.02129910,-0.36578437,-0.04799 721,-0.02069827,0.38700186,-0.00103111,0.00607316,-0.00237198,-0.00002 407,0.00028373,0.00008805,0.00565278,-0.00370881,0.00001785,-0.0007126 8,0.00003895,-0.00023820,-0.01573802,-0.01492026,0.00599649,0.00186780 ,-0.00063566,-0.00000843,-0.00066118,0.00001453,-0.00017706,0.00081804 ,0.00027934,0.00095216,0.00793755,0.02401631,-0.00722002,-0.00432625,- 0.00073809,-0.00231620,-0.06333442,-0.08790970,0.04649660,-0.00019781, -0.00235892,0.00124112,-0.00232872,-0.00106568,0.00442419,0.00030945,- 0.00041003,0.00077853,0.07133444,-0.00019649,-0.00029214,-0.00069654,0 .00000635,0.00002197,0.00000749,-0.00006980,0.00060417,0.00011547,0.00 002504,-0.00003884,0.00004567,0.00126390,0.00040478,0.00059923,-0.0002 5751,-0.00005117,-0.00060549,0.00001411,-0.00002053,-0.00001175,-0.000 28026,0.00035605,0.00004056,-0.01379179,-0.02242124,0.01834718,0.00047 569,0.00125059,-0.00032781,-0.07196522,-0.28419730,0.10925827,0.001592 14,0.00450102,-0.00231450,0.00323825,-0.00402534,-0.00404846,-0.000037 22,0.00021106,-0.00000930,0.08051360,0.30495039,-0.00063730,0.00315496 ,-0.00077114,-0.00007955,-0.00004606,0.00019957,0.00342027,-0.00166140 ,-0.00005765,-0.00040038,-0.00000572,-0.00013096,-0.00647202,-0.005680 53,0.00172485,0.00057478,-0.00039702,0.00037234,-0.00017709,-0.0000117 5,-0.00007442,0.00095210,-0.00004275,0.00002967,-0.00675330,-0.0108983 7,0.00894739,-0.00214490,0.00030391,0.00046502,0.04834331,0.11133876,- 0.12419288,0.01122326,0.03081879,-0.01138750,-0.00034385,-0.00441661,0 .00012771,0.00015920,-0.00056458,0.00054842,-0.04810755,-0.12114522,0. 12337214,-0.00104936,-0.00606093,-0.00236653,-0.00002388,-0.00028289,0 .00008897,-0.01567723,0.01494892,0.00600710,0.00186924,0.00063167,-0.0 0000944,0.00565096,0.00369237,0.00002132,-0.00070990,-0.00003747,-0.00 023823,0.00081715,-0.00028264,0.00095026,-0.00066118,-0.00001269,-0.00 017703,0.00791190,-0.02405952,-0.00726884,-0.00432277,0.00074995,-0.00 231476,-0.00232912,0.00105706,0.00442589,0.00030859,0.00040811,0.00077 896,-0.06301819,0.08744412,0.04632587,-0.00019273,0.00235225,0.0012400 8,0.00043421,-0.00053079,0.00044303,0.07099229,0.00019664,-0.00028047, 0.00070088,-0.00000568,0.00002260,-0.00000738,-0.00123052,0.00038081,- 0.00061226,0.00025426,-0.00005171,0.00060630,0.00005852,0.00059607,-0. 00011566,-0.00002339,-0.00003873,-0.00004520,0.00028176,0.00035289,-0. 00004113,-0.00001313,-0.00002046,0.00001213,0.01373084,-0.02239679,-0. 01834821,-0.00046320,0.00125020,0.00033254,-0.00324273,-0.00402761,0.0 0403827,0.00003671,0.00021042,0.00000812,0.07149678,-0.28440120,-0.109 45686,-0.00158687,0.00451343,0.00232101,0.00052754,-0.00125347,-0.0007 4640,-0.08001754,0.30514404,-0.00064523,-0.00315015,-0.00076660,-0.000 07921,0.00004674,0.00019938,-0.00644617,0.00569150,0.00172520,0.000575 98,0.00039474,0.00037282,0.00342052,0.00165155,-0.00005654,-0.00039927 ,0.00000646,-0.00013110,0.00095032,0.00003896,0.00002847,-0.00017703,0 .00001214,-0.00007441,-0.00672529,0.01091030,0.00894427,-0.00214385,-0 .00029880,0.00046612,-0.00033360,0.00441478,0.00012520,0.00015885,0.00 056302,0.00054838,0.04814659,-0.11154551,-0.12432360,0.01115958,-0.030 83476,-0.01140541,0.00044447,0.00074519,0.00082743,-0.04790667,0.12135 385,0.12352040||0.00002600,-0.00015257,-0.00001668,-0.00000737,0.00001 001,-0.00000071,0.00002233,0.00005387,0.00003299,-0.00001469,0.0000057 2,0.00002114,-0.00000525,0.00008981,-0.00001254,-0.00002773,-0.0000009 3,0.00000356,-0.00001260,0.00002524,-0.00002339,-0.00002376,-0.0000333 0,-0.00002132,-0.00002498,-0.00015237,0.00001839,0.00000702,0.00000987 ,0.00000062,0.00000676,0.00008910,0.00001245,0.00002732,-0.00000119,-0 .00000349,-0.00002253,0.00006018,-0.00003255,0.00001492,0.00000565,-0. 00002091,0.00002346,-0.00003286,0.00002071,0.00001110,0.00002377,0.000 02175|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 14:40:19 2010.