Entering Link 1 = C:\G09W\l1.exe PID= 1884. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 10-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_chair_optRCE3.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) 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; ----------------------- chair optimization RCE3 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07035 1.20815 0.25375 H 1.35761 2.12915 -0.21874 H 0.89648 1.27581 1.31041 C 1.44 0.0001 -0.30488 H 1.80258 0.00004 -1.31799 H 1.35849 -2.12894 -0.21833 H 0.89589 -1.2753 1.31033 C -1.07036 1.20782 -0.25356 H -1.35858 2.12895 0.21808 H -0.89389 1.27492 -1.30969 C -1.44083 -0.00019 0.30464 H -1.80512 -0.00022 1.31708 H -1.35808 -2.12925 0.21786 H -0.89374 -1.27486 -1.30983 C -1.07006 -1.20799 -0.25362 C 1.07062 -1.20794 0.25381 The following ModRedundant input section has been read: B 1 8 D B 15 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,8) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,9) 2.5979 estimate D2E/DX2 ! ! R6 R(1,10) 2.5114 estimate D2E/DX2 ! ! R7 R(1,11) 2.7872 estimate D2E/DX2 ! ! R8 R(2,8) 2.5971 estimate D2E/DX2 ! ! R9 R(3,8) 2.5138 estimate D2E/DX2 ! ! R10 R(3,11) 2.8465 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,8) 2.7862 estimate D2E/DX2 ! ! R13 R(4,10) 2.8429 estimate D2E/DX2 ! ! R14 R(4,14) 2.8429 estimate D2E/DX2 ! ! R15 R(4,15) 2.7861 estimate D2E/DX2 ! ! R16 R(4,16) 1.3813 estimate D2E/DX2 ! ! R17 R(6,15) 2.5976 estimate D2E/DX2 ! ! R18 R(6,16) 1.0743 estimate D2E/DX2 ! ! R19 R(7,11) 2.8456 estimate D2E/DX2 ! ! R20 R(7,15) 2.5131 estimate D2E/DX2 ! ! R21 R(7,16) 1.073 estimate D2E/DX2 ! ! R22 R(8,9) 1.0742 estimate D2E/DX2 ! ! R23 R(8,10) 1.0729 estimate D2E/DX2 ! ! R24 R(8,11) 1.3813 estimate D2E/DX2 ! ! R25 R(11,12) 1.076 estimate D2E/DX2 ! ! R26 R(11,15) 1.3813 estimate D2E/DX2 ! ! R27 R(11,16) 2.7872 estimate D2E/DX2 ! ! R28 R(13,15) 1.0742 estimate D2E/DX2 ! ! R29 R(13,16) 2.5978 estimate D2E/DX2 ! ! R30 R(14,15) 1.0729 estimate D2E/DX2 ! ! R31 R(14,16) 2.5116 estimate D2E/DX2 ! ! R32 R(15,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! A1 A(2,1,3) 114.9862 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0239 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.7859 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.0981 estimate D2E/DX2 ! ! A5 A(1,4,16) 121.9873 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.0911 estimate D2E/DX2 ! ! A7 A(9,8,10) 115.0048 estimate D2E/DX2 ! ! A8 A(9,8,11) 120.0337 estimate D2E/DX2 ! ! A9 A(10,8,11) 119.7746 estimate D2E/DX2 ! ! A10 A(8,11,12) 118.1026 estimate D2E/DX2 ! ! A11 A(8,11,15) 121.9638 estimate D2E/DX2 ! ! A12 A(12,11,15) 118.1089 estimate D2E/DX2 ! ! A13 A(11,15,13) 120.0363 estimate D2E/DX2 ! ! A14 A(11,15,14) 119.7678 estimate D2E/DX2 ! ! A15 A(13,15,14) 115.0031 estimate D2E/DX2 ! ! A16 A(4,16,6) 120.0253 estimate D2E/DX2 ! ! A17 A(4,16,7) 119.7826 estimate D2E/DX2 ! ! A18 A(6,16,7) 114.9974 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -14.3855 estimate D2E/DX2 ! ! D2 D(2,1,4,16) -178.7078 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -167.6267 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 28.0509 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 178.7393 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -27.9943 estimate D2E/DX2 ! ! D7 D(5,4,16,6) 14.4159 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 167.6823 estimate D2E/DX2 ! ! D9 D(9,8,11,12) -14.3954 estimate D2E/DX2 ! ! D10 D(9,8,11,15) -178.7163 estimate D2E/DX2 ! ! D11 D(10,8,11,12) -167.6827 estimate D2E/DX2 ! ! D12 D(10,8,11,15) 27.9965 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 178.7216 estimate D2E/DX2 ! ! D14 D(8,11,15,14) -28.0059 estimate D2E/DX2 ! ! D15 D(12,11,15,13) 14.4018 estimate D2E/DX2 ! ! D16 D(12,11,15,14) 167.6743 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 1.070351 1.208149 0.253747 2 1 0 1.357608 2.129155 -0.218745 3 1 0 0.896480 1.275811 1.310413 4 6 0 1.440003 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218331 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207822 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274917 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274862 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073011 1.810845 0.000000 4 C 1.381334 2.132387 2.128854 0.000000 5 H 2.113300 2.437102 3.058939 1.076036 0.000000 6 H 3.382607 4.258093 3.760695 2.132357 2.437008 7 H 2.704499 3.760526 2.551110 2.128756 3.058861 8 C 2.200000 2.597132 2.513779 2.786242 3.293254 9 H 2.597854 2.751087 2.646949 3.554932 4.109096 10 H 2.511380 2.643695 3.173384 2.842859 2.982667 11 C 2.787238 3.555178 2.846538 2.944603 3.626649 12 H 3.295327 4.110458 2.987802 3.627889 4.467558 13 H 4.127568 5.069480 4.227432 3.554811 4.108830 14 H 3.530970 4.224494 4.071420 2.842851 2.982544 15 C 3.267489 4.126899 3.533088 2.786130 3.293064 16 C 2.416091 3.382585 2.704768 1.381284 2.113180 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 4.127293 3.532391 0.000000 9 H 5.069770 4.226653 1.074239 0.000000 10 H 4.224988 4.070803 1.072878 1.810908 0.000000 11 C 3.555454 2.845626 1.381349 2.132492 2.128638 12 H 4.110642 2.986864 2.113324 2.437334 3.058799 13 H 2.751372 2.646344 3.382467 4.258205 3.759954 14 H 2.644498 3.173012 2.703815 3.759854 2.549778 15 C 2.597554 2.513054 2.415807 3.382438 2.703911 16 C 1.074253 1.072989 3.267589 4.127608 3.531064 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132433 2.437396 0.000000 14 H 2.128512 3.058748 1.810916 0.000000 15 C 1.381257 2.113311 1.074233 1.072912 0.000000 16 C 2.787223 3.295304 2.597826 2.511602 2.200000 16 16 C 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 1.070351 1.208149 0.253747 2 1 0 1.357608 2.129155 -0.218745 3 1 0 0.896480 1.275811 1.310413 4 6 0 1.440003 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218331 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207822 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274917 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274862 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618218 3.6638062 2.3300526 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 227.7204384208 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) = -231.615184992 A.U. after 11 cycles Convg = 0.3319D-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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15292 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52959 -0.51244 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28178 0.28801 0.31312 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38740 0.38750 0.41749 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88084 0.88583 Alpha virt. eigenvalues -- 0.93206 0.98205 0.99652 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07217 1.08351 1.11642 1.13245 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30018 1.30330 1.31629 1.33879 Alpha virt. eigenvalues -- 1.34740 1.38109 1.40392 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60786 1.64800 1.65627 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97253 2.23369 2.26211 Alpha virt. eigenvalues -- 2.66225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304139 0.389693 0.397078 0.441284 -0.040904 0.003064 2 H 0.389693 0.471040 -0.023637 -0.046140 -0.002142 -0.000058 3 H 0.397078 -0.023637 0.469677 -0.051613 0.002194 -0.000016 4 C 0.441284 -0.046140 -0.051613 5.272828 0.405899 -0.046137 5 H -0.040904 -0.002142 0.002194 0.405899 0.464248 -0.002140 6 H 0.003064 -0.000058 -0.000016 -0.046137 -0.002140 0.470994 7 H 0.000588 -0.000016 0.001809 -0.051628 0.002195 -0.023620 8 C 0.096426 -0.006591 -0.011803 -0.036344 0.000134 0.000124 9 H -0.006562 -0.000047 -0.000245 0.000513 -0.000007 0.000000 10 H -0.011909 -0.000247 0.000523 -0.003764 0.000267 -0.000005 11 C -0.036223 0.000513 -0.003723 -0.038455 0.000026 0.000512 12 H 0.000132 -0.000007 0.000263 0.000025 0.000003 -0.000007 13 H 0.000123 0.000000 -0.000005 0.000513 -0.000007 -0.000047 14 H 0.000323 -0.000005 0.000002 -0.003767 0.000268 -0.000247 15 C -0.016860 0.000124 0.000321 -0.036352 0.000130 -0.006582 16 C -0.105985 0.003066 0.000581 0.441301 -0.040927 0.389706 7 8 9 10 11 12 1 C 0.000588 0.096426 -0.006562 -0.011909 -0.036223 0.000132 2 H -0.000016 -0.006591 -0.000047 -0.000247 0.000513 -0.000007 3 H 0.001809 -0.011803 -0.000245 0.000523 -0.003723 0.000263 4 C -0.051628 -0.036344 0.000513 -0.003764 -0.038455 0.000025 5 H 0.002195 0.000134 -0.000007 0.000267 0.000026 0.000003 6 H -0.023620 0.000124 0.000000 -0.000005 0.000512 -0.000007 7 H 0.469660 0.000323 -0.000005 0.000002 -0.003729 0.000264 8 C 0.000323 5.304073 0.389713 0.397119 0.441273 -0.040888 9 H -0.000005 0.389713 0.470918 -0.023615 -0.046103 -0.002138 10 H 0.000002 0.397119 -0.023615 0.469696 -0.051655 0.002194 11 C -0.003729 0.441273 -0.046103 -0.051655 5.272671 0.405896 12 H 0.000264 -0.040888 -0.002138 0.002194 0.405896 0.464169 13 H -0.000245 0.003066 -0.000058 -0.000016 -0.046108 -0.002139 14 H 0.000524 0.000589 -0.000016 0.001812 -0.051674 0.002194 15 C -0.011832 -0.106036 0.003065 0.000593 0.441303 -0.040885 16 C 0.397085 -0.016848 0.000123 0.000323 -0.036228 0.000132 13 14 15 16 1 C 0.000123 0.000323 -0.016860 -0.105985 2 H 0.000000 -0.000005 0.000124 0.003066 3 H -0.000005 0.000002 0.000321 0.000581 4 C 0.000513 -0.003767 -0.036352 0.441301 5 H -0.000007 0.000268 0.000130 -0.040927 6 H -0.000047 -0.000247 -0.006582 0.389706 7 H -0.000245 0.000524 -0.011832 0.397085 8 C 0.003066 0.000589 -0.106036 -0.016848 9 H -0.000058 -0.000016 0.003065 0.000123 10 H -0.000016 0.001812 0.000593 0.000323 11 C -0.046108 -0.051674 0.441303 -0.036228 12 H -0.002139 0.002194 -0.040885 0.000132 13 H 0.470921 -0.023615 0.389721 -0.006563 14 H -0.023615 0.469719 0.397130 -0.011899 15 C 0.389721 0.397130 5.304172 0.096349 16 C -0.006563 -0.011899 0.096349 5.304188 Mulliken atomic charges: 1 1 C -0.414407 2 H 0.214456 3 H 0.218593 4 C -0.248162 5 H 0.210765 6 H 0.214460 7 H 0.218626 8 C -0.414331 9 H 0.214464 10 H 0.218682 11 C -0.248295 12 H 0.210792 13 H 0.214460 14 H 0.218662 15 C -0.414361 16 C -0.414404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018642 4 C -0.037398 8 C 0.018815 11 C -0.037503 15 C 0.018761 16 C 0.018682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0002 Z= -0.0003 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9757 YY= -35.6220 ZZ= -36.6090 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2401 YY= 3.1136 ZZ= 2.1265 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0123 YYY= -0.0002 ZZZ= 0.0017 XYY= 0.0001 XXY= -0.0013 XXZ= 0.0186 XZZ= 0.0108 YZZ= 0.0015 YYZ= 0.0008 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9091 YYYY= -307.7720 ZZZZ= -87.0858 XXXY= -0.0132 XXXZ= -13.5820 YYYX= -0.0071 YYYZ= -0.0020 ZZZX= -2.5999 ZZZY= 0.0010 XXYY= -116.4151 XXZZ= -78.7535 YYZZ= -68.7568 XXYZ= 0.0034 YYXZ= -4.1318 ZZXY= 0.0025 N-N= 2.277204384208D+02 E-N=-9.937135451191D+02 KE= 2.311157205757D+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 -0.010983402 0.000005352 -0.002564590 2 1 0.000012303 0.000006567 -0.000001742 3 1 -0.000047742 -0.000048143 -0.000079948 4 6 0.000042776 0.000004673 0.000036172 5 1 -0.000011164 0.000009176 0.000027365 6 1 -0.000017589 -0.000009968 -0.000000326 7 1 0.000000400 0.000027230 -0.000059547 8 6 0.011024508 -0.000004611 0.002641194 9 1 0.000001992 0.000016025 -0.000003294 10 1 -0.000062685 0.000001026 -0.000021719 11 6 0.000079000 0.000053063 0.000011408 12 1 -0.000000792 -0.000003120 -0.000005935 13 1 0.000006431 -0.000019373 0.000002964 14 1 -0.000048120 -0.000009232 0.000005105 15 6 0.010980260 -0.000043879 0.002553911 16 6 -0.010976176 0.000015216 -0.002541017 ------------------------------------------------------------------- Cartesian Forces: Max 0.011024508 RMS 0.003258926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003357824 RMS 0.001070776 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069957 1.208278 0.253667 2 1 0 1.357637 2.129315 -0.218922 3 1 0 0.896424 1.275907 1.310551 4 6 0 1.439925 0.000058 -0.304925 5 1 0 1.802549 -0.000008 -1.318017 6 1 0 1.358565 -2.129019 -0.218245 7 1 0 0.895872 -1.275407 1.310352 8 6 0 -1.069967 1.207951 -0.253477 9 1 0 -1.358607 2.129112 0.218253 10 1 0 -0.893832 1.275013 -1.309830 11 6 0 -1.440749 -0.000238 0.304681 12 1 0 -1.805094 -0.000270 1.317106 13 1 0 -1.358151 -2.129334 0.217774 14 1 0 -0.893718 -1.274969 -1.309847 15 6 0 -1.070066 -1.208091 -0.253632 16 6 0 1.070625 -1.208048 0.253824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074435 0.000000 3 H 1.073169 1.811163 0.000000 4 C 1.381556 2.132581 2.129072 0.000000 5 H 2.113489 2.437206 3.059149 1.076036 0.000000 6 H 3.382831 4.258334 3.760893 2.132393 2.437070 7 H 2.704732 3.760856 2.551314 2.128831 3.058927 8 C 2.199198 2.596799 2.513463 2.785894 3.292986 9 H 2.597521 2.751200 2.646930 3.555048 4.109281 10 H 2.511065 2.643676 3.173549 2.842844 2.982652 11 C 2.786890 3.555294 2.846524 2.944470 3.626587 12 H 3.295058 4.110642 2.987787 3.627827 4.467546 13 H 4.127547 5.069743 4.227639 3.554821 4.108858 14 H 3.530880 4.224673 4.071617 2.842789 2.982524 15 C 3.267397 4.127132 3.533269 2.786091 3.293068 16 C 2.416325 3.382876 2.705005 1.381340 2.113234 6 7 8 9 10 6 H 0.000000 7 H 1.810897 0.000000 8 C 4.127272 3.532301 0.000000 9 H 5.070033 4.226832 1.074422 0.000000 10 H 4.225196 4.071000 1.073035 1.811226 0.000000 11 C 3.555464 2.845563 1.381571 2.132686 2.128856 12 H 4.110670 2.986844 2.113514 2.437437 3.059010 13 H 2.751483 2.646420 3.382690 4.258446 3.760152 14 H 2.644574 3.173023 2.704047 3.760184 2.549982 15 C 2.597616 2.513063 2.416041 3.382729 2.704148 16 C 1.074219 1.072999 3.267497 4.127841 3.531246 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132469 2.437458 0.000000 14 H 2.128587 3.058815 1.810873 0.000000 15 C 1.381314 2.113365 1.074199 1.072923 0.000000 16 C 2.787184 3.295308 2.597888 2.511611 2.200016 16 16 C 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 1.069957 1.208282 0.253667 2 1 0 1.357637 2.129319 -0.218922 3 1 0 0.896424 1.275911 1.310551 4 6 0 1.439925 0.000062 -0.304925 5 1 0 1.802549 -0.000003 -1.318017 6 1 0 1.358565 -2.129014 -0.218245 7 1 0 0.895872 -1.275402 1.310352 8 6 0 -1.069967 1.207955 -0.253477 9 1 0 -1.358607 2.129117 0.218253 10 1 0 -0.893832 1.275017 -1.309830 11 6 0 -1.440749 -0.000233 0.304681 12 1 0 -1.805094 -0.000266 1.317106 13 1 0 -1.358151 -2.129330 0.217773 14 1 0 -0.893717 -1.274965 -1.309847 15 6 0 -1.070065 -1.208087 -0.253632 16 6 0 1.070626 -1.208043 0.253824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610891 3.6644534 2.3301465 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 227.7157335107 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) = -231.615201686 A.U. after 8 cycles Convg = 0.9090D-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 -0.011008906 0.000016443 -0.002567086 2 1 -0.000034684 -0.000099154 0.000069635 3 1 -0.000021958 -0.000041445 -0.000194755 4 6 -0.000000087 -0.000062117 0.000129390 5 1 -0.000014905 0.000011446 0.000029165 6 1 -0.000018109 -0.000029376 -0.000022308 7 1 -0.000012639 0.000033805 -0.000071805 8 6 0.011049881 0.000006505 0.002644384 9 1 0.000049216 -0.000089805 -0.000074699 10 1 -0.000088803 0.000007770 0.000092598 11 6 0.000122255 -0.000013681 -0.000081980 12 1 0.000002978 -0.000000823 -0.000007747 13 1 0.000006925 -0.000038765 0.000024934 14 1 -0.000035074 -0.000002661 0.000017314 15 6 0.010850858 0.000121399 0.002569610 16 6 -0.010846949 0.000180458 -0.002556648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011049881 RMS 0.003245533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003319449 RMS 0.001056242 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070355 1.208254 0.253763 2 1 0 1.357678 2.129235 -0.218660 3 1 0 0.896457 1.275918 1.310435 4 6 0 1.439925 0.000145 -0.304925 5 1 0 1.802549 0.000088 -1.318018 6 1 0 1.358524 -2.129098 -0.218508 7 1 0 0.895839 -1.275396 1.310468 8 6 0 -1.070365 1.207927 -0.253573 9 1 0 -1.358648 2.129033 0.217990 10 1 0 -0.893865 1.275024 -1.309714 11 6 0 -1.440749 -0.000150 0.304681 12 1 0 -1.805094 -0.000175 1.317106 13 1 0 -1.358110 -2.129413 0.218036 14 1 0 -0.893684 -1.274958 -1.309964 15 6 0 -1.069668 -1.208114 -0.253536 16 6 0 1.070228 -1.208071 0.253728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.073022 1.810803 0.000000 4 C 1.381391 2.132424 2.128930 0.000000 5 H 2.113355 2.437164 3.059005 1.076036 0.000000 6 H 3.382898 4.258334 3.761025 2.132551 2.437112 7 H 2.704736 3.760723 2.551314 2.128974 3.059072 8 C 2.200016 2.597194 2.513788 2.786203 3.293259 9 H 2.597916 2.751198 2.647025 3.554942 4.109123 10 H 2.511390 2.643771 3.173395 2.842796 2.982647 11 C 2.787199 3.555188 2.846476 2.944470 3.626587 12 H 3.295331 4.110486 2.987782 3.627827 4.467546 13 H 4.127801 5.069743 4.227610 3.554927 4.109015 14 H 3.531151 4.224702 4.071617 2.842837 2.982529 15 C 3.267397 4.126879 3.532997 2.785783 3.292796 16 C 2.416325 3.382809 2.705001 1.381505 2.113369 6 7 8 9 10 6 H 0.000000 7 H 1.811257 0.000000 8 C 4.127526 3.532573 0.000000 9 H 5.070033 4.226861 1.074205 0.000000 10 H 4.225167 4.070999 1.072888 1.810866 0.000000 11 C 3.555570 2.845611 1.381406 2.132528 2.128714 12 H 4.110827 2.986849 2.113379 2.437396 3.058865 13 H 2.751486 2.646326 3.382758 4.258446 3.760284 14 H 2.644480 3.173177 2.704052 3.760052 2.549982 15 C 2.597221 2.512738 2.416041 3.382662 2.704144 16 C 1.074436 1.073146 3.267497 4.127588 3.530974 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132627 2.437499 0.000000 14 H 2.128730 3.058959 1.811234 0.000000 15 C 1.381479 2.113500 1.074416 1.073069 0.000000 16 C 2.786876 3.295036 2.597493 2.511286 2.199198 16 16 C 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 -1.070355 -1.208250 0.253763 2 1 0 -1.357678 -2.129231 -0.218660 3 1 0 -0.896457 -1.275914 1.310435 4 6 0 -1.439925 -0.000141 -0.304925 5 1 0 -1.802549 -0.000084 -1.318018 6 1 0 -1.358525 2.129102 -0.218508 7 1 0 -0.895839 1.275400 1.310468 8 6 0 1.070365 -1.207922 -0.253573 9 1 0 1.358648 -2.129028 0.217990 10 1 0 0.893866 -1.275020 -1.309714 11 6 0 1.440749 0.000155 0.304681 12 1 0 1.805094 0.000180 1.317106 13 1 0 1.358110 2.129418 0.218036 14 1 0 0.893684 1.274963 -1.309964 15 6 0 1.069668 1.208119 -0.253536 16 6 0 -1.070228 1.208076 0.253728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610890 3.6644534 2.3301465 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 227.7157328846 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) = -231.615201641 A.U. after 12 cycles Convg = 0.8101D-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 -0.010854176 -0.000159792 -0.002580218 2 1 0.000011759 0.000025951 -0.000023710 3 1 -0.000060784 -0.000054724 -0.000092198 4 6 -0.000000110 0.000071367 0.000129455 5 1 -0.000014945 0.000006892 0.000029157 6 1 -0.000064701 0.000095821 0.000071048 7 1 0.000026264 0.000020537 -0.000174211 8 6 0.010895248 -0.000169848 0.002656850 9 1 0.000002475 0.000035413 0.000018680 10 1 -0.000049652 -0.000005547 -0.000009507 11 6 0.000122259 0.000119608 -0.000082020 12 1 0.000002977 -0.000005416 -0.000007746 13 1 0.000053630 0.000086470 -0.000068419 14 1 -0.000074198 -0.000016007 0.000119427 15 6 0.011005495 -0.000054825 0.002557115 16 6 -0.011001540 0.000004100 -0.002543702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005495 RMS 0.003245581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310423 RMS 0.001056330 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 --- -0.04174 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02608 Eigenvalues --- 0.02854 0.10577 0.12559 0.13774 0.14439 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32779 0.33017 Eigenvalues --- 0.33535 0.33755 0.33818 0.34933 0.35816 Eigenvalues --- 0.36469 0.36481 0.36637 0.43574 0.43869 Eigenvalues --- 0.45354 0.461561000.000001000.000001000.00000 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: R4 R32 R17 R29 R5 1 0.37511 -0.37433 -0.21752 -0.21750 0.21719 R8 D2 D10 D5 D13 1 0.21704 0.16483 0.16473 0.16400 0.16393 RFO step: Lambda0=4.937393709D-09 Lambda=-7.50908118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.01561436 RMS(Int)= 0.00039145 Iteration 2 RMS(Cart)= 0.00030265 RMS(Int)= 0.00027178 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00064 0.00000 0.00078 0.00079 2.03083 R2 2.02770 0.00067 0.00000 -0.00029 -0.00029 2.02741 R3 2.61034 0.00116 0.00000 0.00022 0.00012 2.61047 R4 4.15740 -0.00336 0.00000 -0.10030 -0.10039 4.05701 R5 4.90923 -0.00116 0.00000 -0.06862 -0.06863 4.84060 R6 4.74582 -0.00128 0.00000 -0.06309 -0.06324 4.68258 R7 5.26712 -0.00166 0.00000 -0.04283 -0.04290 5.22421 R8 4.90787 -0.00115 0.00000 -0.06830 -0.06832 4.83955 R9 4.75035 -0.00133 0.00000 -0.06394 -0.06409 4.68626 R10 5.37918 -0.00037 0.00000 -0.01859 -0.01830 5.36088 R11 2.03341 -0.00003 0.00000 -0.00109 -0.00109 2.03233 R12 5.26523 -0.00165 0.00000 -0.04264 -0.04272 5.22252 R13 5.37222 -0.00030 0.00000 -0.01757 -0.01727 5.35495 R14 5.37221 -0.00030 0.00000 -0.01777 -0.01747 5.35474 R15 5.26502 -0.00164 0.00000 -0.04262 -0.04270 5.22233 R16 2.61025 0.00118 0.00000 -0.00026 -0.00035 2.60990 R17 4.90867 -0.00118 0.00000 -0.06890 -0.06892 4.83975 R18 2.03004 0.00065 0.00000 0.00085 0.00086 2.03090 R19 5.37745 -0.00036 0.00000 -0.01862 -0.01833 5.35913 R20 4.74898 -0.00130 0.00000 -0.06452 -0.06467 4.68431 R21 2.02766 0.00066 0.00000 -0.00024 -0.00023 2.02742 R22 2.03002 0.00065 0.00000 0.00079 0.00080 2.03082 R23 2.02744 0.00070 0.00000 -0.00028 -0.00028 2.02717 R24 2.61037 0.00118 0.00000 0.00024 0.00014 2.61051 R25 2.03332 -0.00001 0.00000 -0.00108 -0.00108 2.03225 R26 2.61020 0.00124 0.00000 -0.00021 -0.00030 2.60990 R27 5.26709 -0.00167 0.00000 -0.04303 -0.04311 5.22398 R28 2.03001 0.00065 0.00000 0.00086 0.00087 2.03087 R29 4.90918 -0.00116 0.00000 -0.06892 -0.06894 4.84024 R30 2.02751 0.00068 0.00000 -0.00023 -0.00023 2.02728 R31 4.74624 -0.00128 0.00000 -0.06409 -0.06424 4.68200 R32 4.15740 -0.00335 0.00000 -0.10060 -0.10068 4.05672 A1 2.00689 0.00005 0.00000 -0.00304 -0.00351 2.00338 A2 2.09481 -0.00052 0.00000 -0.01163 -0.01205 2.08276 A3 2.09066 -0.00039 0.00000 -0.00809 -0.00869 2.08197 A4 2.06120 -0.00003 0.00000 0.00280 0.00258 2.06378 A5 2.12908 -0.00006 0.00000 -0.01653 -0.01707 2.11201 A6 2.06108 -0.00001 0.00000 0.00288 0.00267 2.06375 A7 2.00721 0.00004 0.00000 -0.00306 -0.00353 2.00368 A8 2.09498 -0.00052 0.00000 -0.01165 -0.01207 2.08292 A9 2.09046 -0.00039 0.00000 -0.00809 -0.00869 2.08177 A10 2.06128 -0.00002 0.00000 0.00282 0.00261 2.06389 A11 2.12867 -0.00006 0.00000 -0.01653 -0.01707 2.11161 A12 2.06139 -0.00003 0.00000 0.00286 0.00265 2.06404 A13 2.09503 -0.00052 0.00000 -0.01164 -0.01205 2.08298 A14 2.09034 -0.00037 0.00000 -0.00799 -0.00859 2.08175 A15 2.00718 0.00003 0.00000 -0.00305 -0.00351 2.00367 A16 2.09484 -0.00052 0.00000 -0.01161 -0.01203 2.08281 A17 2.09060 -0.00038 0.00000 -0.00802 -0.00862 2.08198 A18 2.00708 0.00004 0.00000 -0.00306 -0.00352 2.00356 D1 -0.25107 -0.00104 0.00000 -0.03484 -0.03467 -0.28574 D2 -3.11904 -0.00061 0.00000 0.01026 0.01026 -3.10878 D3 -2.92564 0.00104 0.00000 0.02099 0.02084 -2.90480 D4 0.48958 0.00147 0.00000 0.06609 0.06577 0.55535 D5 3.11959 0.00061 0.00000 -0.01051 -0.01051 3.10908 D6 -0.48859 -0.00148 0.00000 -0.06623 -0.06591 -0.55450 D7 0.25160 0.00104 0.00000 0.03460 0.03443 0.28603 D8 2.92661 -0.00104 0.00000 -0.02112 -0.02097 2.90564 D9 -0.25125 -0.00104 0.00000 -0.03483 -0.03466 -0.28591 D10 -3.11919 -0.00061 0.00000 0.01023 0.01023 -3.10896 D11 -2.92662 0.00105 0.00000 0.02120 0.02105 -2.90557 D12 0.48863 0.00148 0.00000 0.06626 0.06594 0.55457 D13 3.11928 0.00060 0.00000 -0.01042 -0.01042 3.10886 D14 -0.48879 -0.00147 0.00000 -0.06613 -0.06581 -0.55461 D15 0.25136 0.00103 0.00000 0.03465 0.03448 0.28583 D16 2.92647 -0.00103 0.00000 -0.02106 -0.02091 2.90555 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.048274 0.001800 NO RMS Displacement 0.015708 0.001200 NO Predicted change in Energy=-2.254603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044847 1.202384 0.246228 2 1 0 1.345212 2.121699 -0.222336 3 1 0 0.888490 1.267663 1.305624 4 6 0 1.443037 0.000080 -0.305293 5 1 0 1.807552 0.000150 -1.317095 6 1 0 1.345767 -2.121363 -0.222568 7 1 0 0.887963 -1.267331 1.305237 8 6 0 -1.044828 1.202039 -0.246054 9 1 0 -1.345997 2.121481 0.221731 10 1 0 -0.886340 1.266759 -1.305037 11 6 0 -1.443704 -0.000236 0.305095 12 1 0 -1.809671 -0.000152 1.316330 13 1 0 -1.345369 -2.121707 0.222121 14 1 0 -0.886094 -1.266961 -1.304829 15 6 0 -1.044569 -1.202172 -0.245787 16 6 0 1.045076 -1.202084 0.245946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074669 0.000000 3 H 1.072859 1.809043 0.000000 4 C 1.381400 2.125493 2.123521 0.000000 5 H 2.114490 2.431713 3.054492 1.075461 0.000000 6 H 3.370107 4.243063 3.745660 2.125283 2.431471 7 H 2.691766 3.745408 2.534994 2.123262 3.054305 8 C 2.146878 2.560982 2.479864 2.763636 3.275322 9 H 2.561538 2.727600 2.626168 3.543558 4.100354 10 H 2.477913 2.623545 3.156829 2.833718 2.976827 11 C 2.764534 3.543846 2.836856 2.950567 3.633478 12 H 3.277115 4.101589 2.981198 3.634525 4.474285 13 H 4.094300 5.044131 4.201419 3.543353 4.100289 14 H 3.497425 4.199231 4.048200 2.833605 2.976818 15 C 3.223295 4.093864 3.499096 2.763536 3.275343 16 C 2.404468 3.370001 2.692041 1.381099 2.114198 6 7 8 9 10 6 H 0.000000 7 H 1.809183 0.000000 8 C 4.093959 3.498567 0.000000 9 H 5.044276 4.201025 1.074662 0.000000 10 H 4.199216 4.047628 1.072731 1.809103 0.000000 11 C 3.543834 2.835927 1.381425 2.125601 2.123312 12 H 4.101773 2.980453 2.114543 2.431967 3.054368 13 H 2.727629 2.625047 3.369985 4.243188 3.744945 14 H 2.623451 3.155902 2.691127 3.744788 2.533720 15 C 2.561085 2.478830 2.404212 3.369882 2.691220 16 C 1.074707 1.072865 3.223285 4.094374 3.497299 11 12 13 14 15 11 C 0.000000 12 H 1.075420 0.000000 13 H 2.125368 2.431844 0.000000 14 H 2.123058 3.054222 1.809170 0.000000 15 C 1.381097 2.114343 1.074692 1.072791 0.000000 16 C 2.764410 3.277186 2.561347 2.477605 2.146722 16 16 C 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 1.043021 1.202199 0.254637 2 1 0 1.347312 2.121459 -0.211496 3 1 0 0.878139 1.267512 1.312737 4 6 0 1.445436 -0.000177 -0.293649 5 1 0 1.818096 -0.000178 -1.302480 6 1 0 1.347137 -2.121604 -0.211700 7 1 0 0.877179 -1.267482 1.312360 8 6 0 -1.042617 1.202211 -0.254476 9 1 0 -1.347389 2.121708 0.210861 10 1 0 -0.875586 1.266896 -1.312147 11 6 0 -1.446131 0.000008 0.293446 12 1 0 -1.820239 0.000163 1.301698 13 1 0 -1.347496 -2.121480 0.211279 14 1 0 -0.875779 -1.266824 -1.311923 15 6 0 -1.042775 -1.202000 -0.254193 16 6 0 1.042837 -1.202269 0.254370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074281 3.7389309 2.3676064 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 228.9385790822 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) = -231.616932175 A.U. after 12 cycles Convg = 0.6113D-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 -0.006760120 0.003091737 -0.001257692 2 1 -0.000745883 0.000748358 0.000403951 3 1 -0.000813003 0.000423993 0.000209864 4 6 -0.004403884 0.000149472 -0.001913184 5 1 0.000442485 0.000012059 -0.000214369 6 1 -0.000781332 -0.000731485 0.000421737 7 1 -0.000762435 -0.000446684 0.000207372 8 6 0.006782524 0.003084469 0.001333655 9 1 0.000758710 0.000753274 -0.000410215 10 1 0.000719016 0.000471411 -0.000304427 11 6 0.004520050 0.000187516 0.001945862 12 1 -0.000450939 0.000001533 0.000231936 13 1 0.000774775 -0.000738907 -0.000419636 14 1 0.000717318 -0.000479922 -0.000258992 15 6 0.006702904 -0.003281505 0.001134420 16 6 -0.006700186 -0.003245318 -0.001110283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782524 RMS 0.002433250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004836279 RMS 0.001655838 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 --- -0.04140 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02187 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02725 Eigenvalues --- 0.03051 0.10188 0.12842 0.13692 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18872 0.32626 0.32871 Eigenvalues --- 0.33405 0.33595 0.33779 0.34846 0.35773 Eigenvalues --- 0.36466 0.36481 0.36627 0.43821 0.43971 Eigenvalues --- 0.45434 0.460441000.000001000.000001000.00000 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: R4 R32 R17 R29 R5 1 0.37646 -0.37539 -0.21821 -0.21818 0.21814 R8 D2 D10 D5 D13 1 0.21798 0.16236 0.16225 0.16161 0.16153 RFO step: Lambda0=8.794455747D-09 Lambda=-5.28019165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02232248 RMS(Int)= 0.00013845 Iteration 2 RMS(Cart)= 0.00007645 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 0.00108 0.00000 0.00201 0.00202 2.03285 R2 2.02741 0.00079 0.00000 0.00055 0.00054 2.02795 R3 2.61047 0.00463 0.00000 0.01039 0.01035 2.62082 R4 4.05701 -0.00313 0.00000 -0.09137 -0.09146 3.96555 R5 4.84060 -0.00147 0.00000 -0.08930 -0.08931 4.75129 R6 4.68258 -0.00104 0.00000 -0.04712 -0.04712 4.63545 R7 5.22421 -0.00203 0.00000 -0.07632 -0.07629 5.14792 R8 4.83955 -0.00147 0.00000 -0.08889 -0.08890 4.75066 R9 4.68626 -0.00109 0.00000 -0.04847 -0.04847 4.63779 R10 5.36088 0.00043 0.00000 -0.03876 -0.03873 5.32215 R11 2.03233 0.00035 0.00000 0.00022 0.00022 2.03254 R12 5.22252 -0.00202 0.00000 -0.07574 -0.07571 5.14681 R13 5.35495 0.00049 0.00000 -0.03669 -0.03665 5.31830 R14 5.35474 0.00050 0.00000 -0.03737 -0.03733 5.31741 R15 5.22233 -0.00198 0.00000 -0.07615 -0.07612 5.14620 R16 2.60990 0.00480 0.00000 0.01043 0.01040 2.62029 R17 4.83975 -0.00150 0.00000 -0.08997 -0.08999 4.74976 R18 2.03090 0.00107 0.00000 0.00200 0.00200 2.03291 R19 5.35913 0.00045 0.00000 -0.03897 -0.03893 5.32019 R20 4.68431 -0.00102 0.00000 -0.04811 -0.04811 4.63620 R21 2.02742 0.00074 0.00000 0.00051 0.00050 2.02792 R22 2.03082 0.00108 0.00000 0.00201 0.00202 2.03284 R23 2.02717 0.00084 0.00000 0.00061 0.00060 2.02777 R24 2.61051 0.00464 0.00000 0.01040 0.01037 2.62088 R25 2.03225 0.00037 0.00000 0.00024 0.00024 2.03249 R26 2.60990 0.00484 0.00000 0.01046 0.01043 2.62032 R27 5.22398 -0.00200 0.00000 -0.07679 -0.07676 5.14722 R28 2.03087 0.00107 0.00000 0.00201 0.00202 2.03289 R29 4.84024 -0.00148 0.00000 -0.09013 -0.09014 4.75010 R30 2.02728 0.00077 0.00000 0.00053 0.00053 2.02781 R31 4.68200 -0.00100 0.00000 -0.04727 -0.04727 4.63472 R32 4.05672 -0.00311 0.00000 -0.09172 -0.09181 3.96491 A1 2.00338 -0.00068 0.00000 -0.00662 -0.00665 1.99674 A2 2.08276 0.00072 0.00000 -0.00003 -0.00005 2.08271 A3 2.08197 -0.00007 0.00000 -0.00011 -0.00014 2.08183 A4 2.06378 -0.00118 0.00000 -0.00309 -0.00310 2.06069 A5 2.11201 0.00277 0.00000 0.00301 0.00300 2.11501 A6 2.06375 -0.00116 0.00000 -0.00293 -0.00294 2.06081 A7 2.00368 -0.00070 0.00000 -0.00670 -0.00672 1.99696 A8 2.08292 0.00073 0.00000 -0.00005 -0.00008 2.08284 A9 2.08177 -0.00006 0.00000 -0.00008 -0.00012 2.08165 A10 2.06389 -0.00118 0.00000 -0.00309 -0.00310 2.06079 A11 2.11161 0.00278 0.00000 0.00310 0.00308 2.11468 A12 2.06404 -0.00118 0.00000 -0.00300 -0.00301 2.06103 A13 2.08298 0.00073 0.00000 -0.00002 -0.00004 2.08294 A14 2.08175 -0.00003 0.00000 0.00008 0.00005 2.08180 A15 2.00367 -0.00071 0.00000 -0.00675 -0.00677 1.99690 A16 2.08281 0.00073 0.00000 0.00002 0.00000 2.08281 A17 2.08198 -0.00005 0.00000 0.00002 -0.00001 2.08197 A18 2.00356 -0.00070 0.00000 -0.00673 -0.00675 1.99681 D1 -0.28574 0.00011 0.00000 -0.00677 -0.00676 -0.29250 D2 -3.10878 -0.00118 0.00000 0.00441 0.00439 -3.10439 D3 -2.90480 0.00038 0.00000 0.00936 0.00935 -2.89545 D4 0.55535 -0.00091 0.00000 0.02055 0.02050 0.57585 D5 3.10908 0.00118 0.00000 -0.00466 -0.00464 3.10444 D6 -0.55450 0.00094 0.00000 -0.02068 -0.02063 -0.57513 D7 0.28603 -0.00011 0.00000 0.00656 0.00654 0.29257 D8 2.90564 -0.00035 0.00000 -0.00947 -0.00945 2.89618 D9 -0.28591 0.00011 0.00000 -0.00674 -0.00673 -0.29263 D10 -3.10896 -0.00118 0.00000 0.00442 0.00439 -3.10456 D11 -2.90557 0.00038 0.00000 0.00958 0.00957 -2.89600 D12 0.55457 -0.00090 0.00000 0.02074 0.02069 0.57526 D13 3.10886 0.00117 0.00000 -0.00453 -0.00450 3.10436 D14 -0.55461 0.00094 0.00000 -0.02055 -0.02050 -0.57511 D15 0.28583 -0.00011 0.00000 0.00665 0.00664 0.29247 D16 2.90555 -0.00035 0.00000 -0.00938 -0.00936 2.89619 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.053744 0.001800 NO RMS Displacement 0.022357 0.001200 NO Predicted change in Energy=-1.867126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019591 1.208221 0.247691 2 1 0 1.320013 2.127435 -0.223481 3 1 0 0.876560 1.279989 1.308839 4 6 0 1.420863 0.000028 -0.302471 5 1 0 1.779965 0.000029 -1.316330 6 1 0 1.320032 -2.127207 -0.223247 7 1 0 0.875928 -1.279451 1.308776 8 6 0 -1.019599 1.207912 -0.247614 9 1 0 -1.320580 2.127225 0.222998 10 1 0 -0.875214 1.279220 -1.308512 11 6 0 -1.421230 -0.000280 0.302374 12 1 0 -1.781231 -0.000293 1.315881 13 1 0 -1.319583 -2.127548 0.222885 14 1 0 -0.874594 -1.279206 -1.308549 15 6 0 -1.019185 -1.207976 -0.247655 16 6 0 1.019636 -1.207847 0.247726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075737 0.000000 3 H 1.073147 1.806327 0.000000 4 C 1.386877 2.131261 2.128588 0.000000 5 H 2.117559 2.435514 3.057115 1.075576 0.000000 6 H 3.381882 4.254641 3.762039 2.131096 2.435466 7 H 2.708330 3.761900 2.559441 2.128412 3.057046 8 C 2.098481 2.513939 2.454213 2.723573 3.230897 9 H 2.514274 2.678073 2.593122 3.509500 4.062988 10 H 2.452976 2.591483 3.149482 2.814324 2.947264 11 C 2.724164 3.509716 2.816363 2.905741 3.587179 12 H 3.232049 4.063813 2.950089 3.587822 4.428391 13 H 4.074273 5.027085 4.196861 3.508934 4.062383 14 H 3.492436 4.195102 4.057923 2.813850 2.946724 15 C 3.199997 4.073991 3.493779 2.723254 3.230570 16 C 2.416067 3.381770 2.708461 1.386600 2.117388 6 7 8 9 10 6 H 0.000000 7 H 1.806381 0.000000 8 C 4.074001 3.493186 0.000000 9 H 5.027141 4.196308 1.075732 0.000000 10 H 4.195312 4.057523 1.073050 1.806374 0.000000 11 C 3.509218 2.815325 1.386911 2.131363 2.128428 12 H 4.063312 2.949032 2.117631 2.435759 3.057034 13 H 2.677050 2.592044 3.381812 4.254773 3.761477 14 H 2.591016 3.148764 2.707835 3.761424 2.558426 15 C 2.513466 2.453372 2.415889 3.381703 2.707820 16 C 1.075768 1.073129 3.199958 4.074300 3.492540 11 12 13 14 15 11 C 0.000000 12 H 1.075545 0.000000 13 H 2.131178 2.435769 0.000000 14 H 2.128271 3.056999 1.806375 0.000000 15 C 1.386615 2.117512 1.075760 1.073070 0.000000 16 C 2.723789 3.231717 2.513645 2.452589 2.098140 16 16 C 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 1.018063 1.207936 0.255051 2 1 0 1.322128 2.127066 -0.213942 3 1 0 0.867394 1.279748 1.315139 4 6 0 1.422972 -0.000369 -0.292195 5 1 0 1.789385 -0.000470 -1.303434 6 1 0 1.320998 -2.127575 -0.213694 7 1 0 0.866072 -1.279692 1.315080 8 6 0 -1.017497 1.208174 -0.254964 9 1 0 -1.321620 2.127570 0.213460 10 1 0 -0.865437 1.279437 -1.314792 11 6 0 -1.423414 0.000093 0.292113 12 1 0 -1.790724 0.000182 1.302995 13 1 0 -1.321769 -2.127203 0.213368 14 1 0 -0.865506 -1.278989 -1.314817 15 6 0 -1.017734 -1.207714 -0.254994 16 6 0 1.017457 -1.208132 0.255095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686091 3.8697615 2.4094238 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 229.8857150179 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) = -231.618421086 A.U. after 10 cycles Convg = 0.7232D-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 -0.004395081 -0.000915666 -0.003259287 2 1 -0.000034952 -0.000221880 0.000359819 3 1 -0.000882034 0.000013165 0.000275054 4 6 -0.001442527 0.000166614 0.000745896 5 1 0.000333372 -0.000002264 -0.000161239 6 1 -0.000037114 0.000239775 0.000376541 7 1 -0.000840634 -0.000018442 0.000288949 8 6 0.004404944 -0.000935269 0.003327586 9 1 0.000042848 -0.000219157 -0.000364431 10 1 0.000818373 0.000049786 -0.000345510 11 6 0.001532019 0.000192696 -0.000746114 12 1 -0.000339792 -0.000008602 0.000173718 13 1 0.000034116 0.000236545 -0.000375530 14 1 0.000808626 -0.000042557 -0.000330814 15 6 0.004365062 0.000727717 0.003216393 16 6 -0.004367226 0.000737540 -0.003181030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404944 RMS 0.001656078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001410760 RMS 0.000612815 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 --- -0.04134 0.00235 0.01615 0.01720 0.01742 Eigenvalues --- 0.01956 0.02065 0.02108 0.02191 0.02426 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02877 Eigenvalues --- 0.03034 0.10126 0.12863 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32555 0.32725 Eigenvalues --- 0.33126 0.33316 0.33716 0.34787 0.35737 Eigenvalues --- 0.36459 0.36481 0.36591 0.43890 0.44205 Eigenvalues --- 0.45354 0.460011000.000001000.000001000.00000 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: R4 R32 R17 R29 R5 1 0.37637 -0.37615 -0.21906 -0.21903 0.21827 R8 D2 D10 D5 D13 1 0.21811 0.16181 0.16167 0.16095 0.16086 RFO step: Lambda0=3.115983048D-09 Lambda=-2.87684511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831661 RMS(Int)= 0.00020713 Iteration 2 RMS(Cart)= 0.00017133 RMS(Int)= 0.00009825 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00021 0.00000 -0.00063 -0.00063 2.03222 R2 2.02795 0.00122 0.00000 0.00299 0.00300 2.03095 R3 2.62082 -0.00055 0.00000 -0.00012 -0.00015 2.62067 R4 3.96555 -0.00141 0.00000 -0.09343 -0.09341 3.87215 R5 4.75129 -0.00027 0.00000 -0.05987 -0.05987 4.69142 R6 4.63545 -0.00121 0.00000 -0.09137 -0.09145 4.54400 R7 5.14792 -0.00065 0.00000 -0.04081 -0.04087 5.10706 R8 4.75066 -0.00026 0.00000 -0.05954 -0.05955 4.69111 R9 4.63779 -0.00124 0.00000 -0.09266 -0.09274 4.54505 R10 5.32215 -0.00064 0.00000 -0.04713 -0.04700 5.27516 R11 2.03254 0.00026 0.00000 0.00036 0.00036 2.03290 R12 5.14681 -0.00064 0.00000 -0.04017 -0.04023 5.10658 R13 5.31830 -0.00059 0.00000 -0.04504 -0.04490 5.27340 R14 5.31741 -0.00058 0.00000 -0.04530 -0.04517 5.27224 R15 5.14620 -0.00059 0.00000 -0.04014 -0.04020 5.10600 R16 2.62029 -0.00040 0.00000 -0.00009 -0.00012 2.62017 R17 4.74976 -0.00027 0.00000 -0.05930 -0.05931 4.69045 R18 2.03291 -0.00022 0.00000 -0.00068 -0.00068 2.03223 R19 5.32019 -0.00061 0.00000 -0.04678 -0.04665 5.27354 R20 4.63620 -0.00120 0.00000 -0.09239 -0.09246 4.54374 R21 2.02792 0.00120 0.00000 0.00300 0.00301 2.03093 R22 2.03284 -0.00021 0.00000 -0.00063 -0.00063 2.03221 R23 2.02777 0.00125 0.00000 0.00307 0.00308 2.03085 R24 2.62088 -0.00056 0.00000 -0.00015 -0.00018 2.62070 R25 2.03249 0.00028 0.00000 0.00038 0.00038 2.03286 R26 2.62032 -0.00039 0.00000 -0.00011 -0.00014 2.62018 R27 5.14722 -0.00061 0.00000 -0.04060 -0.04065 5.10656 R28 2.03289 -0.00022 0.00000 -0.00067 -0.00067 2.03222 R29 4.75010 -0.00027 0.00000 -0.05960 -0.05960 4.69050 R30 2.02781 0.00122 0.00000 0.00305 0.00306 2.03086 R31 4.63472 -0.00118 0.00000 -0.09148 -0.09156 4.54316 R32 3.96491 -0.00140 0.00000 -0.09325 -0.09323 3.87169 A1 1.99674 -0.00025 0.00000 -0.00552 -0.00568 1.99106 A2 2.08271 -0.00004 0.00000 -0.00534 -0.00548 2.07723 A3 2.08183 -0.00013 0.00000 -0.00501 -0.00523 2.07660 A4 2.06069 0.00001 0.00000 0.00192 0.00189 2.06258 A5 2.11501 -0.00005 0.00000 -0.01019 -0.01037 2.10464 A6 2.06081 0.00000 0.00000 0.00191 0.00189 2.06270 A7 1.99696 -0.00026 0.00000 -0.00562 -0.00578 1.99119 A8 2.08284 -0.00004 0.00000 -0.00539 -0.00553 2.07731 A9 2.08165 -0.00012 0.00000 -0.00496 -0.00519 2.07646 A10 2.06079 0.00001 0.00000 0.00188 0.00186 2.06265 A11 2.11468 -0.00003 0.00000 -0.01008 -0.01025 2.10443 A12 2.06103 -0.00002 0.00000 0.00182 0.00180 2.06282 A13 2.08294 -0.00004 0.00000 -0.00536 -0.00550 2.07744 A14 2.08180 -0.00012 0.00000 -0.00499 -0.00521 2.07659 A15 1.99690 -0.00025 0.00000 -0.00559 -0.00575 1.99115 A16 2.08281 -0.00004 0.00000 -0.00530 -0.00544 2.07737 A17 2.08197 -0.00013 0.00000 -0.00503 -0.00525 2.07672 A18 1.99681 -0.00025 0.00000 -0.00555 -0.00570 1.99111 D1 -0.29250 -0.00034 0.00000 -0.01535 -0.01529 -0.30779 D2 -3.10439 -0.00022 0.00000 0.00600 0.00600 -3.09839 D3 -2.89545 0.00060 0.00000 0.01860 0.01854 -2.87691 D4 0.57585 0.00072 0.00000 0.03995 0.03983 0.61568 D5 3.10444 0.00023 0.00000 -0.00602 -0.00602 3.09842 D6 -0.57513 -0.00070 0.00000 -0.04003 -0.03991 -0.61505 D7 0.29257 0.00036 0.00000 0.01533 0.01527 0.30784 D8 2.89618 -0.00058 0.00000 -0.01868 -0.01862 2.87756 D9 -0.29263 -0.00034 0.00000 -0.01535 -0.01528 -0.30792 D10 -3.10456 -0.00021 0.00000 0.00605 0.00605 -3.09851 D11 -2.89600 0.00060 0.00000 0.01885 0.01879 -2.87721 D12 0.57526 0.00074 0.00000 0.04024 0.04012 0.61538 D13 3.10436 0.00022 0.00000 -0.00594 -0.00595 3.09841 D14 -0.57511 -0.00071 0.00000 -0.04008 -0.03996 -0.61507 D15 0.29247 0.00035 0.00000 0.01544 0.01538 0.30785 D16 2.89619 -0.00058 0.00000 -0.01869 -0.01863 2.87756 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.041826 0.001800 NO RMS Displacement 0.018338 0.001200 NO Predicted change in Energy=-1.067887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997457 1.204582 0.233828 2 1 0 1.308582 2.123241 -0.230676 3 1 0 0.856279 1.276570 1.296815 4 6 0 1.420442 0.000020 -0.307762 5 1 0 1.794407 0.000032 -1.316435 6 1 0 1.308682 -2.123051 -0.230411 7 1 0 0.855803 -1.276086 1.296773 8 6 0 -0.997510 1.204340 -0.233846 9 1 0 -1.308988 2.123034 0.230335 10 1 0 -0.855740 1.276029 -1.296718 11 6 0 -1.420522 -0.000252 0.307705 12 1 0 -1.794852 -0.000281 1.316220 13 1 0 -1.308105 -2.123323 0.230185 14 1 0 -0.855012 -1.275956 -1.296705 15 6 0 -0.997128 -1.204384 -0.233864 16 6 0 0.997575 -1.204266 0.233867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075405 0.000000 3 H 1.074734 1.804067 0.000000 4 C 1.386798 2.127562 2.126624 0.000000 5 H 2.118817 2.433704 3.055930 1.075765 0.000000 6 H 3.374244 4.246292 3.754265 2.127417 2.433693 7 H 2.702524 3.754135 2.552656 2.126452 3.055865 8 C 2.049052 2.482428 2.405135 2.702285 3.227563 9 H 2.482590 2.657857 2.557784 3.499504 4.065796 10 H 2.404582 2.557050 3.107639 2.790562 2.941400 11 C 2.702537 3.499584 2.791493 2.906868 3.601889 12 H 3.228042 4.066145 2.942655 3.602143 4.451253 13 H 4.048528 5.009266 4.169116 3.498991 4.065249 14 H 3.453585 4.167985 4.021225 2.789949 2.940741 15 C 3.162313 4.048382 3.454450 2.701980 3.227266 16 C 2.408849 3.374141 2.702660 1.386537 2.118658 6 7 8 9 10 6 H 0.000000 7 H 1.804089 0.000000 8 C 4.048465 3.453994 0.000000 9 H 5.009363 4.168648 1.075398 0.000000 10 H 4.168390 4.021052 1.074679 1.804091 0.000000 11 C 3.499200 2.790639 1.386816 2.127621 2.126510 12 H 4.065728 2.941773 2.118861 2.433861 3.055871 13 H 2.657014 2.556934 3.374186 4.246357 3.753886 14 H 2.556585 3.106930 2.702193 3.753809 2.551985 15 C 2.482080 2.404442 2.408724 3.374085 2.702239 16 C 1.075410 1.074721 3.162357 4.048601 3.453886 11 12 13 14 15 11 C 0.000000 12 H 1.075745 0.000000 13 H 2.127458 2.433866 0.000000 14 H 2.126348 3.055819 1.804084 0.000000 15 C 1.386540 2.118724 1.075406 1.074686 0.000000 16 C 2.702276 3.227804 2.482103 2.404136 2.048808 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991972 1.204572 0.255878 2 1 0 1.313300 2.123234 -0.201620 3 1 0 0.827301 1.276552 1.315479 4 6 0 1.426841 0.000014 -0.276228 5 1 0 1.823039 0.000034 -1.276376 6 1 0 1.313400 -2.123057 -0.201384 7 1 0 0.826830 -1.276105 1.315408 8 6 0 -0.992156 1.204331 -0.255836 9 1 0 -1.313832 2.123021 0.201345 10 1 0 -0.826897 1.276028 -1.315309 11 6 0 -1.427049 -0.000266 0.276211 12 1 0 -1.823608 -0.000302 1.276195 13 1 0 -1.312940 -2.123336 0.201183 14 1 0 -0.826166 -1.275958 -1.315299 15 6 0 -0.991770 -1.204393 -0.255863 16 6 0 0.992092 -1.204277 0.255901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051838 3.9510831 2.4426595 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 231.0579629127 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) = -231.619103758 A.U. after 10 cycles Convg = 0.4995D-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 -0.002002927 0.001383201 0.001646190 2 1 -0.000277954 0.000477338 0.000131080 3 1 0.000273161 0.000107739 -0.000529467 4 6 -0.002684198 0.000145717 -0.001357237 5 1 0.000092636 -0.000002135 -0.000111783 6 1 -0.000277132 -0.000472691 0.000134312 7 1 0.000309287 -0.000112250 -0.000518384 8 6 0.002005629 0.001367014 -0.001609609 9 1 0.000282309 0.000481421 -0.000131787 10 1 -0.000303264 0.000130872 0.000488939 11 6 0.002736081 0.000161682 0.001358486 12 1 -0.000097814 -0.000005089 0.000120854 13 1 0.000273504 -0.000474707 -0.000134651 14 1 -0.000320796 -0.000128196 0.000493756 15 6 0.001957451 -0.001538305 -0.001720966 16 6 -0.001965973 -0.001521612 0.001740267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736081 RMS 0.001086848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002378030 RMS 0.000832036 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 --- -0.04107 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18859 0.32370 0.32613 Eigenvalues --- 0.33102 0.33324 0.33639 0.34714 0.35721 Eigenvalues --- 0.36466 0.36481 0.36657 0.43860 0.44252 Eigenvalues --- 0.45392 0.459041000.000001000.000001000.00000 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: R4 R32 R17 R29 R5 1 0.37768 -0.37712 -0.21947 -0.21944 0.21897 R8 D2 D10 D5 D13 1 0.21881 0.16051 0.16034 0.15968 0.15958 RFO step: Lambda0=1.487696320D-10 Lambda=-1.09390213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02464591 RMS(Int)= 0.00019327 Iteration 2 RMS(Cart)= 0.00012471 RMS(Int)= 0.00003119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00068 0.00000 0.00170 0.00171 2.03393 R2 2.03095 -0.00083 0.00000 -0.00350 -0.00349 2.02746 R3 2.62067 0.00223 0.00000 0.00666 0.00668 2.62735 R4 3.87215 -0.00098 0.00000 -0.08789 -0.08780 3.78435 R5 4.69142 -0.00070 0.00000 -0.09132 -0.09133 4.60009 R6 4.54400 0.00037 0.00000 -0.02388 -0.02387 4.52013 R7 5.10706 -0.00122 0.00000 -0.08857 -0.08858 5.01847 R8 4.69111 -0.00070 0.00000 -0.09087 -0.09087 4.60024 R9 4.54505 0.00035 0.00000 -0.02512 -0.02511 4.51994 R10 5.27516 0.00032 0.00000 -0.03973 -0.03978 5.23538 R11 2.03290 0.00014 0.00000 0.00020 0.00020 2.03310 R12 5.10658 -0.00122 0.00000 -0.08805 -0.08805 5.01853 R13 5.27340 0.00034 0.00000 -0.03772 -0.03776 5.23564 R14 5.27224 0.00036 0.00000 -0.03741 -0.03746 5.23478 R15 5.10600 -0.00118 0.00000 -0.08785 -0.08785 5.01815 R16 2.62017 0.00237 0.00000 0.00691 0.00694 2.62711 R17 4.69045 -0.00071 0.00000 -0.09081 -0.09082 4.59963 R18 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 R19 5.27354 0.00034 0.00000 -0.03904 -0.03909 5.23446 R20 4.54374 0.00040 0.00000 -0.02449 -0.02448 4.51926 R21 2.03093 -0.00085 0.00000 -0.00349 -0.00349 2.02744 R22 2.03221 0.00068 0.00000 0.00171 0.00172 2.03393 R23 2.03085 -0.00080 0.00000 -0.00340 -0.00339 2.02746 R24 2.62070 0.00223 0.00000 0.00664 0.00667 2.62737 R25 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R26 2.62018 0.00238 0.00000 0.00692 0.00695 2.62713 R27 5.10656 -0.00119 0.00000 -0.08860 -0.08861 5.01795 R28 2.03222 0.00068 0.00000 0.00169 0.00170 2.03392 R29 4.69050 -0.00070 0.00000 -0.09085 -0.09086 4.59963 R30 2.03086 -0.00083 0.00000 -0.00343 -0.00342 2.02744 R31 4.54316 0.00040 0.00000 -0.02378 -0.02377 4.51939 R32 3.87169 -0.00097 0.00000 -0.08796 -0.08787 3.78382 A1 1.99106 -0.00026 0.00000 -0.00543 -0.00548 1.98557 A2 2.07723 0.00035 0.00000 -0.00136 -0.00141 2.07582 A3 2.07660 0.00000 0.00000 -0.00153 -0.00155 2.07505 A4 2.06258 -0.00047 0.00000 -0.00013 -0.00016 2.06242 A5 2.10464 0.00123 0.00000 -0.00226 -0.00224 2.10240 A6 2.06270 -0.00048 0.00000 -0.00018 -0.00020 2.06249 A7 1.99119 -0.00027 0.00000 -0.00554 -0.00560 1.98559 A8 2.07731 0.00035 0.00000 -0.00142 -0.00147 2.07584 A9 2.07646 0.00001 0.00000 -0.00141 -0.00144 2.07502 A10 2.06265 -0.00047 0.00000 -0.00019 -0.00021 2.06243 A11 2.10443 0.00124 0.00000 -0.00207 -0.00206 2.10237 A12 2.06282 -0.00049 0.00000 -0.00028 -0.00030 2.06252 A13 2.07744 0.00035 0.00000 -0.00149 -0.00154 2.07590 A14 2.07659 0.00002 0.00000 -0.00152 -0.00155 2.07504 A15 1.99115 -0.00027 0.00000 -0.00553 -0.00559 1.98556 A16 2.07737 0.00035 0.00000 -0.00145 -0.00150 2.07587 A17 2.07672 0.00001 0.00000 -0.00163 -0.00166 2.07506 A18 1.99111 -0.00026 0.00000 -0.00549 -0.00555 1.98555 D1 -0.30779 0.00010 0.00000 -0.01065 -0.01065 -0.31844 D2 -3.09839 -0.00069 0.00000 -0.00249 -0.00247 -3.10086 D3 -2.87691 0.00002 0.00000 0.00674 0.00674 -2.87016 D4 0.61568 -0.00077 0.00000 0.01490 0.01493 0.63060 D5 3.09842 0.00070 0.00000 0.00261 0.00259 3.10101 D6 -0.61505 0.00079 0.00000 -0.01531 -0.01534 -0.63039 D7 0.30784 -0.00010 0.00000 0.01076 0.01076 0.31861 D8 2.87756 -0.00001 0.00000 -0.00716 -0.00717 2.87039 D9 -0.30792 0.00011 0.00000 -0.01051 -0.01052 -0.31844 D10 -3.09851 -0.00069 0.00000 -0.00241 -0.00239 -3.10091 D11 -2.87721 0.00002 0.00000 0.00703 0.00704 -2.87018 D12 0.61538 -0.00077 0.00000 0.01513 0.01516 0.63054 D13 3.09841 0.00069 0.00000 0.00270 0.00268 3.10109 D14 -0.61507 0.00079 0.00000 -0.01518 -0.01521 -0.63028 D15 0.30785 -0.00010 0.00000 0.01078 0.01079 0.31864 D16 2.87756 0.00000 0.00000 -0.00709 -0.00710 2.87046 Item Value Threshold Converged? Maximum Force 0.002378 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.077925 0.001800 NO RMS Displacement 0.024700 0.001200 NO Predicted change in Energy=-5.556526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971607 1.206935 0.241816 2 1 0 1.282241 2.126253 -0.223801 3 1 0 0.850794 1.280229 1.305357 4 6 0 1.393231 0.000075 -0.304770 5 1 0 1.753966 0.000070 -1.318359 6 1 0 1.282416 -2.126016 -0.223535 7 1 0 0.850666 -1.279781 1.305398 8 6 0 -0.971673 1.206713 -0.241945 9 1 0 -1.282416 2.126001 0.223659 10 1 0 -0.851000 1.279950 -1.305502 11 6 0 -1.393003 -0.000210 0.304748 12 1 0 -1.753616 -0.000253 1.318376 13 1 0 -1.281845 -2.126303 0.223444 14 1 0 -0.850365 -1.279934 -1.305493 15 6 0 -0.971302 -1.206850 -0.241963 16 6 0 0.971670 -1.206631 0.241881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076308 0.000000 3 H 1.072887 1.800063 0.000000 4 C 1.390335 2.130612 2.127331 0.000000 5 H 2.121969 2.437465 3.055881 1.075869 0.000000 6 H 3.379603 4.252269 3.758499 2.130527 2.437466 7 H 2.707321 3.758427 2.560010 2.127216 3.055826 8 C 2.002589 2.434340 2.391847 2.655690 3.169189 9 H 2.434262 2.603398 2.536924 3.458016 4.014600 10 H 2.391949 2.537128 3.116518 2.770580 2.902431 11 C 2.655662 3.458054 2.770445 2.852123 3.540888 12 H 3.169090 4.014569 2.902198 3.540797 4.388109 13 H 4.023538 4.985859 4.162108 3.457820 4.014319 14 H 3.449386 4.161751 4.032978 2.770125 2.901916 15 C 3.136128 4.023476 3.449608 2.655491 3.168970 16 C 2.413566 3.379561 2.707410 1.390209 2.121901 6 7 8 9 10 6 H 0.000000 7 H 1.800044 0.000000 8 C 4.023474 3.449325 0.000000 9 H 4.985779 4.161676 1.076307 0.000000 10 H 4.162058 4.032950 1.072884 1.800070 0.000000 11 C 3.457745 2.769955 1.390343 2.130629 2.127318 12 H 4.014206 2.901662 2.121981 2.437497 3.055875 13 H 2.602926 2.536696 3.379613 4.252303 3.758438 14 H 2.536779 3.116129 2.707261 3.758372 2.559884 15 C 2.434020 2.391488 2.413563 3.379569 2.707353 16 C 1.076310 1.072876 3.136064 4.023390 3.449580 11 12 13 14 15 11 C 0.000000 12 H 1.075864 0.000000 13 H 2.130548 2.437526 0.000000 14 H 2.127210 3.055836 1.800045 0.000000 15 C 1.390217 2.121921 1.076305 1.072876 0.000000 16 C 2.655387 3.168813 2.434022 2.391558 2.002310 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968231 1.206333 0.257499 2 1 0 1.286893 2.125460 -0.203042 3 1 0 0.830328 1.279704 1.318954 4 6 0 1.397876 -0.000785 -0.282226 5 1 0 1.774907 -0.001013 -1.289867 6 1 0 1.284468 -2.126808 -0.202805 7 1 0 0.828637 -1.280306 1.318974 8 6 0 -0.966997 1.207297 -0.257533 9 1 0 -1.284645 2.126775 0.203006 10 1 0 -0.829145 1.280458 -1.319005 11 6 0 -1.397823 0.000632 0.282286 12 1 0 -1.774734 0.000812 1.289967 13 1 0 -1.286667 -2.125528 0.202768 14 1 0 -0.830074 -1.279426 -1.319006 15 6 0 -0.968099 -1.206266 -0.257564 16 6 0 0.966818 -1.207233 0.257547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800439 4.1005933 2.4973667 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 232.3799985594 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) = -231.619105183 A.U. after 11 cycles Convg = 0.6462D-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 0.001484499 -0.000627692 -0.003324752 2 1 0.000617705 -0.000205945 0.000245458 3 1 -0.000780722 -0.000021761 0.001029035 4 6 0.003093331 0.000102473 0.000862906 5 1 0.000081742 -0.000001372 0.000099229 6 1 0.000621284 0.000207540 0.000246299 7 1 -0.000764535 0.000018279 0.001040500 8 6 -0.001486244 -0.000634461 0.003335589 9 1 -0.000621287 -0.000207308 -0.000246625 10 1 0.000786537 -0.000019710 -0.001031068 11 6 -0.003100664 0.000104790 -0.000882466 12 1 -0.000082645 -0.000002758 -0.000096693 13 1 -0.000620749 0.000206065 -0.000242835 14 1 0.000767314 0.000017990 -0.001040332 15 6 -0.001475406 0.000541767 0.003274095 16 6 0.001479839 0.000522103 -0.003268339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335589 RMS 0.001315965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794326 RMS 0.000823746 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 --- -0.04100 0.00257 0.01610 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03139 Eigenvalues --- 0.03957 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18968 0.32313 0.32426 Eigenvalues --- 0.32733 0.32914 0.33560 0.34655 0.35643 Eigenvalues --- 0.36471 0.36481 0.36705 0.43872 0.44643 Eigenvalues --- 0.45293 0.458721000.000001000.000001000.00000 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: R32 R4 R17 R29 R5 1 0.37742 -0.37718 0.22082 0.22077 -0.21954 R8 D2 D10 D5 D13 1 -0.21939 -0.15964 -0.15945 -0.15877 -0.15865 RFO step: Lambda0=7.231507518D-09 Lambda=-4.99920422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486551 RMS(Int)= 0.00009985 Iteration 2 RMS(Cart)= 0.00008075 RMS(Int)= 0.00003802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R2 2.02746 0.00179 0.00000 0.00366 0.00367 2.03114 R3 2.62735 -0.00136 0.00000 -0.00107 -0.00104 2.62631 R4 3.78435 0.00042 0.00000 0.00654 0.00672 3.79106 R5 4.60009 0.00097 0.00000 0.02491 0.02488 4.62497 R6 4.52013 -0.00104 0.00000 -0.03323 -0.03326 4.48687 R7 5.01847 0.00158 0.00000 0.03145 0.03141 5.04988 R8 4.60024 0.00097 0.00000 0.02482 0.02479 4.62503 R9 4.51994 -0.00104 0.00000 -0.03329 -0.03332 4.48662 R10 5.23538 -0.00034 0.00000 -0.00424 -0.00425 5.23114 R11 2.03310 -0.00007 0.00000 -0.00009 -0.00009 2.03301 R12 5.01853 0.00158 0.00000 0.03154 0.03149 5.05002 R13 5.23564 -0.00034 0.00000 -0.00408 -0.00409 5.23155 R14 5.23478 -0.00033 0.00000 -0.00392 -0.00393 5.23085 R15 5.01815 0.00160 0.00000 0.03154 0.03150 5.04965 R16 2.62711 -0.00126 0.00000 -0.00095 -0.00092 2.62619 R17 4.59963 0.00096 0.00000 0.02502 0.02500 4.62463 R18 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 R19 5.23446 -0.00033 0.00000 -0.00391 -0.00391 5.23055 R20 4.51926 -0.00102 0.00000 -0.03262 -0.03265 4.48661 R21 2.02744 0.00178 0.00000 0.00366 0.00368 2.03112 R22 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R23 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 R24 2.62737 -0.00137 0.00000 -0.00109 -0.00106 2.62631 R25 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R26 2.62713 -0.00127 0.00000 -0.00097 -0.00094 2.62619 R27 5.01795 0.00160 0.00000 0.03165 0.03161 5.04956 R28 2.03392 -0.00067 0.00000 -0.00102 -0.00100 2.03292 R29 4.59963 0.00096 0.00000 0.02494 0.02492 4.62455 R30 2.02744 0.00178 0.00000 0.00367 0.00368 2.03113 R31 4.51939 -0.00102 0.00000 -0.03256 -0.03259 4.48680 R32 3.78382 0.00042 0.00000 0.00691 0.00709 3.79090 A1 1.98557 0.00000 0.00000 -0.00039 -0.00039 1.98518 A2 2.07582 0.00002 0.00000 0.00080 0.00079 2.07661 A3 2.07505 -0.00020 0.00000 -0.00162 -0.00163 2.07342 A4 2.06242 0.00034 0.00000 0.00053 0.00053 2.06295 A5 2.10240 -0.00085 0.00000 -0.00166 -0.00167 2.10073 A6 2.06249 0.00033 0.00000 0.00054 0.00054 2.06303 A7 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 A8 2.07584 0.00001 0.00000 0.00078 0.00077 2.07661 A9 2.07502 -0.00020 0.00000 -0.00160 -0.00162 2.07341 A10 2.06243 0.00034 0.00000 0.00051 0.00052 2.06295 A11 2.10237 -0.00084 0.00000 -0.00163 -0.00164 2.10073 A12 2.06252 0.00033 0.00000 0.00051 0.00051 2.06303 A13 2.07590 0.00001 0.00000 0.00078 0.00077 2.07667 A14 2.07504 -0.00020 0.00000 -0.00157 -0.00158 2.07346 A15 1.98556 0.00000 0.00000 -0.00040 -0.00040 1.98516 A16 2.07587 0.00001 0.00000 0.00082 0.00080 2.07667 A17 2.07506 -0.00020 0.00000 -0.00159 -0.00160 2.07346 A18 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98517 D1 -0.31844 -0.00014 0.00000 0.00050 0.00048 -0.31796 D2 -3.10086 0.00032 0.00000 0.00222 0.00221 -3.09865 D3 -2.87016 0.00020 0.00000 0.00283 0.00285 -2.86731 D4 0.63060 0.00066 0.00000 0.00455 0.00459 0.63519 D5 3.10101 -0.00031 0.00000 -0.00238 -0.00237 3.09865 D6 -0.63039 -0.00065 0.00000 -0.00461 -0.00465 -0.63504 D7 0.31861 0.00015 0.00000 -0.00065 -0.00063 0.31798 D8 2.87039 -0.00019 0.00000 -0.00289 -0.00291 2.86748 D9 -0.31844 -0.00014 0.00000 0.00049 0.00047 -0.31797 D10 -3.10091 0.00032 0.00000 0.00226 0.00225 -3.09866 D11 -2.87018 0.00020 0.00000 0.00287 0.00289 -2.86729 D12 0.63054 0.00066 0.00000 0.00463 0.00467 0.63521 D13 3.10109 -0.00031 0.00000 -0.00242 -0.00241 3.09868 D14 -0.63028 -0.00065 0.00000 -0.00471 -0.00474 -0.63502 D15 0.31864 0.00015 0.00000 -0.00066 -0.00063 0.31801 D16 2.87046 -0.00019 0.00000 -0.00294 -0.00296 2.86749 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054724 0.001800 NO RMS Displacement 0.014856 0.001200 NO Predicted change in Energy=-2.525892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976288 1.205889 0.230024 2 1 0 1.291644 2.125597 -0.230380 3 1 0 0.842547 1.278205 1.294048 4 6 0 1.407231 0.000070 -0.310148 5 1 0 1.782924 0.000025 -1.318238 6 1 0 1.291857 -2.125429 -0.229903 7 1 0 0.842553 -1.277723 1.294273 8 6 0 -0.976364 1.205707 -0.230157 9 1 0 -1.291858 2.125355 0.230265 10 1 0 -0.842792 1.278023 -1.294206 11 6 0 -1.407000 -0.000189 0.310093 12 1 0 -1.782568 -0.000288 1.318229 13 1 0 -1.291240 -2.125667 0.229863 14 1 0 -0.842255 -1.277897 -1.294372 15 6 0 -0.976031 -1.205807 -0.230343 16 6 0 0.976434 -1.205621 0.230262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 H 1.074831 1.801011 0.000000 4 C 1.389783 2.130161 2.127426 0.000000 5 H 2.121765 2.437796 3.056484 1.075821 0.000000 6 H 3.377692 4.251026 3.756199 2.130141 2.437863 7 H 2.705336 3.756173 2.555928 2.127389 3.056494 8 C 2.006145 2.447460 2.374215 2.672356 3.201759 9 H 2.447428 2.624249 2.530807 3.477638 4.045884 10 H 2.374349 2.530993 3.088596 2.768418 2.920315 11 C 2.672283 3.477608 2.768198 2.881769 3.581491 12 H 3.201615 4.045783 2.919993 3.581401 4.434376 13 H 4.030006 4.995634 4.155946 3.477373 4.045451 14 H 3.435124 4.155644 4.009007 2.768047 2.919798 15 C 3.136840 4.029963 3.435304 2.672161 3.201465 16 C 2.411511 3.377656 2.705358 1.389720 2.121759 6 7 8 9 10 6 H 0.000000 7 H 1.800997 0.000000 8 C 4.030049 3.435080 0.000000 9 H 4.995649 4.155571 1.075769 0.000000 10 H 4.156075 4.009046 1.074835 1.801012 0.000000 11 C 3.477365 2.767885 1.389785 2.130157 2.127424 12 H 4.045371 2.919533 2.121765 2.437790 3.056481 13 H 2.623696 2.530820 3.377694 4.251022 3.756195 14 H 2.530976 3.088634 2.705333 3.756166 2.555920 15 C 2.447248 2.374210 2.411513 3.377654 2.705359 16 C 1.075774 1.074822 3.136863 4.029957 3.435415 11 12 13 14 15 11 C 0.000000 12 H 1.075820 0.000000 13 H 2.130139 2.437863 0.000000 14 H 2.127389 3.056494 1.800998 0.000000 15 C 1.389719 2.121757 1.075774 1.074826 0.000000 16 C 2.672114 3.201342 2.447209 2.374312 2.006060 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969456 1.205903 -0.256884 2 1 0 -1.297347 2.125626 0.194647 3 1 0 -0.806460 1.278199 -1.316822 4 6 0 -1.415148 0.000104 0.271232 5 1 0 -1.818462 0.000084 1.268592 6 1 0 -1.297668 -2.125400 0.194223 7 1 0 -0.806532 -1.277729 -1.317011 8 6 0 0.969781 1.205672 0.256902 9 1 0 1.297863 2.125305 -0.194669 10 1 0 0.806956 1.278008 1.316867 11 6 0 1.415098 -0.000244 -0.271267 12 1 0 1.818289 -0.000368 -1.268676 13 1 0 1.297112 -2.125717 -0.194226 14 1 0 0.806341 -1.277913 1.317054 15 6 0 0.969374 -1.205841 0.257112 16 6 0 -0.969665 -1.205608 -0.257092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991397 4.0565643 2.4790522 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 232.0573398345 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) = -231.619249002 A.U. after 12 cycles Convg = 0.5179D-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 0.000548946 0.000105362 0.002014420 2 1 0.000090831 0.000182138 -0.000105124 3 1 0.000775361 0.000036327 -0.000285721 4 6 -0.000730833 0.000046368 -0.000420776 5 1 -0.000042217 -0.000005009 -0.000058619 6 1 0.000099101 -0.000178170 -0.000104142 7 1 0.000773782 -0.000034763 -0.000280243 8 6 -0.000551638 0.000097584 -0.002014465 9 1 -0.000091475 0.000183771 0.000105745 10 1 -0.000766782 0.000035526 0.000289032 11 6 0.000723038 0.000047175 0.000413103 12 1 0.000041684 -0.000005038 0.000059347 13 1 -0.000099722 -0.000178005 0.000104112 14 1 -0.000767899 -0.000033889 0.000282821 15 6 -0.000556274 -0.000149278 -0.002009546 16 6 0.000554098 -0.000150099 0.002010056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014465 RMS 0.000674205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926150 RMS 0.000377553 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 3 4 5 6 Eigenvalues --- -0.04096 0.00795 0.01610 0.01725 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03154 Eigenvalues --- 0.05365 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18943 0.32251 0.32482 Eigenvalues --- 0.32945 0.33172 0.33566 0.34654 0.35680 Eigenvalues --- 0.36478 0.36485 0.37588 0.43833 0.45293 Eigenvalues --- 0.45354 0.458491000.000001000.000001000.00000 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: R32 R4 R17 R29 R5 1 0.37808 -0.37776 0.22050 0.22045 -0.21913 R8 D2 D10 D5 D13 1 -0.21898 -0.15987 -0.15968 -0.15892 -0.15880 RFO step: Lambda0=2.173878091D-11 Lambda=-1.58904807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752987 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R2 2.03114 -0.00093 0.00000 -0.00148 -0.00148 2.02966 R3 2.62631 0.00042 0.00000 -0.00080 -0.00080 2.62551 R4 3.79106 0.00021 0.00000 0.03065 0.03066 3.82173 R5 4.62497 -0.00008 0.00000 0.02324 0.02324 4.64821 R6 4.48687 0.00086 0.00000 0.03607 0.03606 4.52292 R7 5.04988 -0.00046 0.00000 0.01048 0.01047 5.06035 R8 4.62503 -0.00008 0.00000 0.02318 0.02318 4.64821 R9 4.48662 0.00086 0.00000 0.03638 0.03637 4.52299 R10 5.23114 0.00028 0.00000 0.01782 0.01784 5.24897 R11 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R12 5.05002 -0.00046 0.00000 0.01027 0.01026 5.06028 R13 5.23155 0.00028 0.00000 0.01725 0.01726 5.24882 R14 5.23085 0.00029 0.00000 0.01741 0.01742 5.24827 R15 5.04965 -0.00045 0.00000 0.01038 0.01037 5.06002 R16 2.62619 0.00045 0.00000 -0.00080 -0.00080 2.62539 R17 4.62463 -0.00008 0.00000 0.02320 0.02321 4.64783 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R19 5.23055 0.00029 0.00000 0.01781 0.01782 5.24837 R20 4.48661 0.00086 0.00000 0.03604 0.03603 4.52263 R21 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R22 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R23 2.03114 -0.00092 0.00000 -0.00150 -0.00150 2.02965 R24 2.62631 0.00041 0.00000 -0.00079 -0.00079 2.62552 R25 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R26 2.62619 0.00044 0.00000 -0.00078 -0.00078 2.62540 R27 5.04956 -0.00045 0.00000 0.01049 0.01048 5.06004 R28 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R29 4.62455 -0.00008 0.00000 0.02330 0.02330 4.64786 R30 2.03113 -0.00092 0.00000 -0.00149 -0.00149 2.02964 R31 4.48680 0.00086 0.00000 0.03579 0.03578 4.52258 R32 3.79090 0.00021 0.00000 0.03053 0.03054 3.82144 A1 1.98518 0.00005 0.00000 0.00150 0.00150 1.98668 A2 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A3 2.07342 0.00007 0.00000 0.00144 0.00143 2.07485 A4 2.06295 -0.00004 0.00000 -0.00027 -0.00027 2.06268 A5 2.10073 0.00016 0.00000 0.00344 0.00341 2.10414 A6 2.06303 -0.00005 0.00000 -0.00029 -0.00029 2.06274 A7 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 A8 2.07661 -0.00006 0.00000 0.00032 0.00031 2.07692 A9 2.07341 0.00007 0.00000 0.00143 0.00141 2.07482 A10 2.06295 -0.00004 0.00000 -0.00025 -0.00026 2.06269 A11 2.10073 0.00017 0.00000 0.00340 0.00338 2.10411 A12 2.06303 -0.00005 0.00000 -0.00027 -0.00028 2.06275 A13 2.07667 -0.00006 0.00000 0.00030 0.00030 2.07697 A14 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A15 1.98516 0.00005 0.00000 0.00152 0.00152 1.98668 A16 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A17 2.07346 0.00006 0.00000 0.00142 0.00140 2.07486 A18 1.98517 0.00005 0.00000 0.00151 0.00151 1.98667 D1 -0.31796 0.00004 0.00000 0.00326 0.00327 -0.31469 D2 -3.09865 -0.00020 0.00000 -0.00552 -0.00552 -3.10417 D3 -2.86731 -0.00008 0.00000 -0.00311 -0.00311 -2.87042 D4 0.63519 -0.00032 0.00000 -0.01189 -0.01190 0.62329 D5 3.09865 0.00021 0.00000 0.00560 0.00560 3.10425 D6 -0.63504 0.00033 0.00000 0.01190 0.01191 -0.62312 D7 0.31798 -0.00004 0.00000 -0.00319 -0.00320 0.31478 D8 2.86748 0.00009 0.00000 0.00311 0.00312 2.87059 D9 -0.31797 0.00004 0.00000 0.00325 0.00325 -0.31472 D10 -3.09866 -0.00020 0.00000 -0.00554 -0.00554 -3.10420 D11 -2.86729 -0.00008 0.00000 -0.00315 -0.00316 -2.87045 D12 0.63521 -0.00032 0.00000 -0.01194 -0.01195 0.62326 D13 3.09868 0.00020 0.00000 0.00557 0.00558 3.10426 D14 -0.63502 0.00033 0.00000 0.01191 0.01192 -0.62310 D15 0.31801 -0.00004 0.00000 -0.00321 -0.00322 0.31479 D16 2.86749 0.00009 0.00000 0.00312 0.00313 2.87062 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017439 0.001800 NO RMS Displacement 0.007531 0.001200 NO Predicted change in Energy=-8.039481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983317 1.206700 0.235596 2 1 0 1.298044 2.125903 -0.226657 3 1 0 0.851776 1.278660 1.299128 4 6 0 1.406169 0.000100 -0.308129 5 1 0 1.777093 0.000102 -1.318037 6 1 0 1.298296 -2.125677 -0.226398 7 1 0 0.851765 -1.278272 1.299204 8 6 0 -0.983372 1.206491 -0.235695 9 1 0 -1.298282 2.125658 0.226502 10 1 0 -0.851810 1.278407 -1.299222 11 6 0 -1.406020 -0.000174 0.308060 12 1 0 -1.776962 -0.000223 1.317959 13 1 0 -1.297722 -2.125942 0.226319 14 1 0 -0.851318 -1.278423 -1.299259 15 6 0 -0.983051 -1.206629 -0.235749 16 6 0 0.983450 -1.206432 0.235690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 H 1.074049 1.801387 0.000000 4 C 1.389361 2.130110 2.127285 0.000000 5 H 2.121257 2.437135 3.056219 1.075871 0.000000 6 H 3.378962 4.251580 3.757142 2.130081 2.437182 7 H 2.706225 3.757103 2.556932 2.127233 3.056210 8 C 2.022370 2.459727 2.393461 2.677785 3.201094 9 H 2.459729 2.635577 2.547682 3.481076 4.044938 10 H 2.393429 2.547650 3.107028 2.777554 2.923277 11 C 2.677821 3.481104 2.777638 2.878906 3.574409 12 H 3.201143 4.044986 2.923381 3.574421 4.424904 13 H 4.038531 5.002137 4.166842 3.480908 4.044698 14 H 3.449275 4.166494 4.023781 2.777266 2.922931 15 C 3.148480 4.038471 3.449507 2.677649 3.200928 16 C 2.413132 3.378933 2.706274 1.389298 2.121240 6 7 8 9 10 6 H 0.000000 7 H 1.801374 0.000000 8 C 4.038494 3.449303 0.000000 9 H 5.002118 4.166549 1.075948 0.000000 10 H 4.166736 4.023753 1.074044 1.801390 0.000000 11 C 3.480910 2.777318 1.389367 2.130122 2.127269 12 H 4.044725 2.923006 2.121270 2.437167 3.056213 13 H 2.635196 2.547533 3.378962 4.251601 3.757087 14 H 2.547490 3.106847 2.706179 3.757059 2.556830 15 C 2.459528 2.393274 2.413120 3.378933 2.706215 16 C 1.075948 1.074042 3.148458 4.038467 3.449428 11 12 13 14 15 11 C 0.000000 12 H 1.075868 0.000000 13 H 2.130094 2.437218 0.000000 14 H 2.127226 3.056213 1.801375 0.000000 15 C 1.389304 2.121254 1.075947 1.074039 0.000000 16 C 2.677660 3.200956 2.459539 2.393245 2.022222 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978205 1.206491 0.256642 2 1 0 1.302939 2.125633 -0.198758 3 1 0 0.823939 1.278472 1.317115 4 6 0 1.412359 -0.000191 -0.277917 5 1 0 1.804818 -0.000258 -1.279652 6 1 0 1.302336 -2.125947 -0.198534 7 1 0 0.823416 -1.278460 1.317167 8 6 0 -0.977944 1.206677 -0.256644 9 1 0 -1.302494 2.125905 0.198714 10 1 0 -0.823630 1.278572 -1.317110 11 6 0 -1.412377 0.000094 0.277927 12 1 0 -1.804855 0.000114 1.279653 13 1 0 -1.302778 -2.125696 0.198503 14 1 0 -0.823647 -1.278258 -1.317160 15 6 0 -0.978104 -1.206443 -0.256714 16 6 0 0.977854 -1.206641 0.256716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886815 4.0301530 2.4696942 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 231.7020787682 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) = -231.619321000 A.U. after 12 cycles Convg = 0.6213D-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 -0.000083403 -0.000274160 -0.000157559 2 1 -0.000075272 0.000028297 -0.000039241 3 1 -0.000038937 0.000008413 0.000126831 4 6 0.000127435 0.000051497 0.000067854 5 1 -0.000041529 -0.000003020 -0.000001948 6 1 -0.000070714 -0.000027378 -0.000039961 7 1 -0.000029404 -0.000009309 0.000133651 8 6 0.000080501 -0.000278354 0.000162853 9 1 0.000075042 0.000028496 0.000039180 10 1 0.000037468 0.000011625 -0.000130704 11 6 -0.000120145 0.000052333 -0.000072731 12 1 0.000040881 -0.000003368 0.000002670 13 1 0.000070705 -0.000027585 0.000040756 14 1 0.000027580 -0.000010885 -0.000135443 15 6 0.000087451 0.000229548 0.000139774 16 6 -0.000087660 0.000223852 -0.000135984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278354 RMS 0.000104887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195651 RMS 0.000074347 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 --- -0.04103 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02042 0.02068 0.02112 0.02205 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32296 0.32498 Eigenvalues --- 0.32918 0.33136 0.33631 0.34670 0.35679 Eigenvalues --- 0.36478 0.36485 0.37589 0.43860 0.45353 Eigenvalues --- 0.45420 0.458961000.000001000.000001000.00000 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: R4 R32 R17 R5 R29 1 0.37786 -0.37707 -0.21987 0.21983 -0.21982 R8 D2 D10 D5 D13 1 0.21967 0.15991 0.15972 0.15928 0.15916 RFO step: Lambda0=1.897238235D-09 Lambda=-3.25516751D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116530 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R2 2.02966 0.00014 0.00000 0.00040 0.00040 2.03006 R3 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R4 3.82173 0.00000 0.00000 -0.00307 -0.00307 3.81865 R5 4.64821 -0.00006 0.00000 -0.00488 -0.00488 4.64333 R6 4.52292 0.00001 0.00000 -0.00176 -0.00176 4.52116 R7 5.06035 0.00001 0.00000 -0.00148 -0.00148 5.05887 R8 4.64821 -0.00006 0.00000 -0.00490 -0.00490 4.64332 R9 4.52299 0.00001 0.00000 -0.00179 -0.00179 4.52119 R10 5.24897 -0.00006 0.00000 -0.00093 -0.00093 5.24805 R11 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R12 5.06028 0.00001 0.00000 -0.00141 -0.00141 5.05887 R13 5.24882 -0.00006 0.00000 -0.00081 -0.00081 5.24800 R14 5.24827 -0.00005 0.00000 -0.00060 -0.00060 5.24767 R15 5.06002 0.00002 0.00000 -0.00130 -0.00130 5.05872 R16 2.62539 -0.00015 0.00000 -0.00019 -0.00019 2.62520 R17 4.64783 -0.00006 0.00000 -0.00464 -0.00464 4.64319 R18 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.24837 -0.00005 0.00000 -0.00065 -0.00065 5.24772 R20 4.52263 0.00002 0.00000 -0.00164 -0.00164 4.52099 R21 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R22 2.03325 0.00006 0.00000 0.00013 0.00014 2.03338 R23 2.02965 0.00015 0.00000 0.00041 0.00041 2.03005 R24 2.62552 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R25 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R26 2.62540 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R27 5.06004 0.00002 0.00000 -0.00128 -0.00128 5.05876 R28 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R29 4.64786 -0.00006 0.00000 -0.00468 -0.00468 4.64318 R30 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R31 4.52258 0.00002 0.00000 -0.00159 -0.00160 4.52098 R32 3.82144 0.00000 0.00000 -0.00290 -0.00290 3.81854 A1 1.98668 -0.00002 0.00000 -0.00003 -0.00003 1.98665 A2 2.07691 0.00000 0.00000 0.00012 0.00012 2.07703 A3 2.07485 0.00002 0.00000 0.00000 0.00000 2.07484 A4 2.06268 0.00007 0.00000 0.00018 0.00018 2.06285 A5 2.10414 -0.00016 0.00000 -0.00116 -0.00116 2.10298 A6 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A7 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A8 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A9 2.07482 0.00003 0.00000 0.00002 0.00002 2.07483 A10 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A11 2.10411 -0.00016 0.00000 -0.00114 -0.00114 2.10297 A12 2.06275 0.00006 0.00000 0.00014 0.00013 2.06289 A13 2.07697 0.00000 0.00000 0.00009 0.00009 2.07706 A14 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A15 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A16 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A17 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A18 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 D1 -0.31469 -0.00001 0.00000 -0.00068 -0.00068 -0.31537 D2 -3.10417 0.00009 0.00000 0.00191 0.00191 -3.10226 D3 -2.87042 -0.00003 0.00000 -0.00082 -0.00082 -2.87123 D4 0.62329 0.00007 0.00000 0.00178 0.00178 0.62507 D5 3.10425 -0.00008 0.00000 -0.00195 -0.00195 3.10230 D6 -0.62312 -0.00006 0.00000 -0.00182 -0.00182 -0.62494 D7 0.31478 0.00002 0.00000 0.00064 0.00064 0.31542 D8 2.87059 0.00003 0.00000 0.00077 0.00077 2.87136 D9 -0.31472 -0.00001 0.00000 -0.00067 -0.00067 -0.31538 D10 -3.10420 0.00009 0.00000 0.00193 0.00193 -3.10226 D11 -2.87045 -0.00003 0.00000 -0.00081 -0.00081 -2.87125 D12 0.62326 0.00007 0.00000 0.00179 0.00179 0.62505 D13 3.10426 -0.00008 0.00000 -0.00196 -0.00196 3.10230 D14 -0.62310 -0.00006 0.00000 -0.00185 -0.00185 -0.62495 D15 0.31479 0.00002 0.00000 0.00064 0.00064 0.31543 D16 2.87062 0.00003 0.00000 0.00075 0.00075 2.87137 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004002 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-1.626255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982461 1.206186 0.235649 2 1 0 1.295926 2.125823 -0.226766 3 1 0 0.851091 1.278085 1.299418 4 6 0 1.406440 0.000119 -0.308056 5 1 0 1.776412 0.000135 -1.318296 6 1 0 1.296285 -2.125586 -0.226601 7 1 0 0.851192 -1.277781 1.299468 8 6 0 -0.982528 1.205995 -0.235755 9 1 0 -1.296179 2.125584 0.226627 10 1 0 -0.851154 1.277882 -1.299524 11 6 0 -1.406278 -0.000144 0.307974 12 1 0 -1.776254 -0.000183 1.318213 13 1 0 -1.295692 -2.125830 0.226547 14 1 0 -0.850763 -1.277948 -1.299527 15 6 0 -0.982251 -1.206137 -0.235770 16 6 0 0.982662 -1.205951 0.235710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801603 0.000000 4 C 1.389234 2.130127 2.127341 0.000000 5 H 2.121241 2.437387 3.056436 1.075856 0.000000 6 H 3.378293 4.251409 3.756581 2.130115 2.437419 7 H 2.705372 3.756554 2.555866 2.127313 3.056435 8 C 2.020743 2.457137 2.392512 2.677039 3.199648 9 H 2.457147 2.631459 2.545565 3.479603 4.042912 10 H 2.392496 2.545539 3.106789 2.777125 2.921831 11 C 2.677038 3.479596 2.777147 2.879388 3.574111 12 H 3.199652 4.042914 2.921860 3.574114 4.424094 13 H 4.036384 4.999853 4.164897 3.479508 4.042782 14 H 3.447955 4.164703 4.022950 2.776947 2.921626 15 C 3.146685 4.036351 3.448087 2.676961 3.199558 16 C 2.412137 3.378274 2.705405 1.389199 2.121230 6 7 8 9 10 6 H 0.000000 7 H 1.801601 0.000000 8 C 4.036397 3.447982 0.000000 9 H 4.999872 4.164742 1.076019 0.000000 10 H 4.164883 4.022953 1.074258 1.801606 0.000000 11 C 3.479528 2.776974 1.389236 2.130131 2.127337 12 H 4.042805 2.921656 2.121245 2.437399 3.056436 13 H 2.631289 2.545478 3.378291 4.251414 3.756562 14 H 2.545481 3.106675 2.705355 3.756537 2.555830 15 C 2.457070 2.392405 2.412132 3.378272 2.705385 16 C 1.076020 1.074256 3.146702 4.036374 3.448079 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 2.130117 2.437427 0.000000 14 H 2.127308 3.056432 1.801602 0.000000 15 C 1.389199 2.121232 1.076020 1.074256 0.000000 16 C 2.676980 3.199579 2.457063 2.392401 2.020687 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977105 1.206149 0.256782 2 1 0 1.300465 2.125784 -0.198772 3 1 0 0.822886 1.278038 1.317480 4 6 0 1.412655 0.000079 -0.277692 5 1 0 1.804272 0.000099 -1.279740 6 1 0 1.300727 -2.125625 -0.198651 7 1 0 0.822929 -1.277828 1.317501 8 6 0 -0.977289 1.206007 -0.256780 9 1 0 -1.300793 2.125597 0.198760 10 1 0 -0.823062 1.277903 -1.317476 11 6 0 -1.412662 -0.000130 0.277694 12 1 0 -1.804283 -0.000172 1.279741 13 1 0 -1.300397 -2.125817 0.198638 14 1 0 -0.822727 -1.277927 -1.317502 15 6 0 -0.977064 -1.206125 -0.256818 16 6 0 0.977252 -1.205988 0.256817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911861 4.0329266 2.4715627 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 231.7569877223 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) = -231.619322390 A.U. after 8 cycles Convg = 0.4712D-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 -0.000018307 0.000067844 -0.000030181 2 1 0.000007158 -0.000011492 0.000031342 3 1 0.000002429 -0.000000636 -0.000018842 4 6 -0.000052987 0.000023733 -0.000002106 5 1 0.000003948 -0.000001683 0.000007811 6 1 0.000007984 0.000012139 0.000030269 7 1 0.000009010 -0.000000154 -0.000016452 8 6 0.000018725 0.000064476 0.000030898 9 1 -0.000006800 -0.000011003 -0.000030979 10 1 -0.000003583 0.000000344 0.000018412 11 6 0.000055736 0.000024442 0.000001332 12 1 -0.000004363 -0.000001481 -0.000007512 13 1 -0.000008464 0.000012221 -0.000030440 14 1 -0.000009046 -0.000000904 0.000016006 15 6 0.000015467 -0.000089720 0.000016491 16 6 -0.000016907 -0.000088127 -0.000016049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089720 RMS 0.000029365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062682 RMS 0.000022799 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 --- -0.04101 0.00528 0.01611 0.01724 0.01743 Eigenvalues --- 0.02068 0.02096 0.02114 0.02206 0.02464 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03429 Eigenvalues --- 0.05364 0.09743 0.13089 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19255 0.32304 0.32501 Eigenvalues --- 0.32921 0.33131 0.33775 0.34671 0.35678 Eigenvalues --- 0.36479 0.36485 0.37587 0.43869 0.45349 Eigenvalues --- 0.45664 0.458841000.000001000.000001000.00000 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: R4 R32 R17 R29 R5 1 0.37767 -0.37734 -0.22057 -0.22055 0.21904 R8 D2 D10 D5 D13 1 0.21888 0.16042 0.16022 0.15873 0.15861 RFO step: Lambda0=7.331761587D-11 Lambda=-2.71409813D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026338 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R2 2.03006 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R3 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R4 3.81865 -0.00002 0.00000 -0.00149 -0.00149 3.81716 R5 4.64333 0.00000 0.00000 -0.00061 -0.00061 4.64272 R6 4.52116 -0.00001 0.00000 -0.00109 -0.00109 4.52008 R7 5.05887 -0.00002 0.00000 -0.00109 -0.00109 5.05778 R8 4.64332 0.00001 0.00000 -0.00057 -0.00057 4.64275 R9 4.52119 -0.00001 0.00000 -0.00113 -0.00113 4.52006 R10 5.24805 0.00001 0.00000 -0.00083 -0.00083 5.24722 R11 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R12 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05776 R13 5.24800 0.00001 0.00000 -0.00079 -0.00079 5.24721 R14 5.24767 0.00001 0.00000 -0.00058 -0.00058 5.24709 R15 5.05872 -0.00001 0.00000 -0.00101 -0.00101 5.05771 R16 2.62520 0.00006 0.00000 0.00019 0.00019 2.62539 R17 4.64319 0.00000 0.00000 -0.00054 -0.00054 4.64265 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R19 5.24772 0.00001 0.00000 -0.00065 -0.00065 5.24707 R20 4.52099 -0.00001 0.00000 -0.00097 -0.00097 4.52002 R21 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02998 R22 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R23 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R24 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R25 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R26 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R27 5.05876 -0.00001 0.00000 -0.00108 -0.00108 5.05768 R28 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R29 4.64318 0.00001 0.00000 -0.00051 -0.00051 4.64267 R30 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R31 4.52098 -0.00001 0.00000 -0.00096 -0.00096 4.52002 R32 3.81854 -0.00002 0.00000 -0.00144 -0.00144 3.81710 A1 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A3 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A4 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A8 2.07703 0.00002 0.00000 0.00001 0.00001 2.07704 A9 2.07483 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A10 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A11 2.10297 0.00006 0.00000 0.00021 0.00021 2.10318 A12 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A13 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07706 A14 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A17 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -0.31537 0.00000 0.00000 -0.00033 -0.00033 -0.31570 D2 -3.10226 -0.00003 0.00000 -0.00048 -0.00048 -3.10273 D3 -2.87123 0.00001 0.00000 0.00044 0.00044 -2.87080 D4 0.62507 -0.00001 0.00000 0.00029 0.00029 0.62536 D5 3.10230 0.00003 0.00000 0.00046 0.00046 3.10276 D6 -0.62494 0.00002 0.00000 -0.00039 -0.00039 -0.62533 D7 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D8 2.87136 -0.00001 0.00000 -0.00054 -0.00054 2.87083 D9 -0.31538 0.00000 0.00000 -0.00032 -0.00032 -0.31570 D10 -3.10226 -0.00003 0.00000 -0.00047 -0.00047 -3.10273 D11 -2.87125 0.00001 0.00000 0.00046 0.00046 -2.87079 D12 0.62505 -0.00001 0.00000 0.00031 0.00031 0.62536 D13 3.10230 0.00003 0.00000 0.00046 0.00046 3.10276 D14 -0.62495 0.00002 0.00000 -0.00038 -0.00038 -0.62532 D15 0.31543 0.00000 0.00000 0.00030 0.00030 0.31573 D16 2.87137 -0.00001 0.00000 -0.00053 -0.00053 2.87083 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.356534D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R6 R(1,10) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,11) 2.677 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4571 -DE/DX = 0.0 ! ! R9 R(3,8) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,11) 2.7771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,8) 2.677 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R14 R(4,14) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,15) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 1.3892 -DE/DX = 0.0001 ! ! R17 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,16) 1.076 -DE/DX = 0.0 ! ! R19 R(7,11) 2.777 -DE/DX = 0.0 ! ! R20 R(7,15) 2.3924 -DE/DX = 0.0 ! ! R21 R(7,16) 1.0743 -DE/DX = 0.0 ! ! R22 R(8,9) 1.076 -DE/DX = 0.0 ! ! R23 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R24 R(8,11) 1.3892 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R26 R(11,15) 1.3892 -DE/DX = 0.0001 ! ! R27 R(11,16) 2.677 -DE/DX = 0.0 ! ! R28 R(13,15) 1.076 -DE/DX = 0.0 ! ! R29 R(13,16) 2.4571 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 2.3924 -DE/DX = 0.0 ! ! R32 R(15,16) 2.0207 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8267 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8798 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1927 -DE/DX = 0.0 ! ! A5 A(1,4,16) 120.4921 -DE/DX = 0.0001 ! ! A6 A(5,4,16) 118.1946 -DE/DX = 0.0 ! ! A7 A(9,8,10) 113.8271 -DE/DX = 0.0 ! ! A8 A(9,8,11) 119.0051 -DE/DX = 0.0 ! ! A9 A(10,8,11) 118.8793 -DE/DX = 0.0 ! ! A10 A(8,11,12) 118.193 -DE/DX = 0.0 ! ! A11 A(8,11,15) 120.4915 -DE/DX = 0.0001 ! ! A12 A(12,11,15) 118.1948 -DE/DX = 0.0 ! ! A13 A(11,15,13) 119.0069 -DE/DX = 0.0 ! ! A14 A(11,15,14) 118.8799 -DE/DX = 0.0 ! ! A15 A(13,15,14) 113.8269 -DE/DX = 0.0 ! ! A16 A(4,16,6) 119.0067 -DE/DX = 0.0 ! ! A17 A(4,16,7) 118.8804 -DE/DX = 0.0 ! ! A18 A(6,16,7) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0695 -DE/DX = 0.0 ! ! D2 D(2,1,4,16) -177.7463 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5096 -DE/DX = 0.0 ! ! D4 D(3,1,4,16) 35.8136 -DE/DX = 0.0 ! ! D5 D(1,4,16,6) 177.7486 -DE/DX = 0.0 ! ! D6 D(1,4,16,7) -35.8066 -DE/DX = 0.0 ! ! D7 D(5,4,16,6) 18.0722 -DE/DX = 0.0 ! ! D8 D(5,4,16,7) 164.517 -DE/DX = 0.0 ! ! D9 D(9,8,11,12) -18.0702 -DE/DX = 0.0 ! ! D10 D(9,8,11,15) -177.7466 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) -164.5108 -DE/DX = 0.0 ! ! D12 D(10,8,11,15) 35.8128 -DE/DX = 0.0 ! ! D13 D(8,11,15,13) 177.7487 -DE/DX = 0.0 ! ! D14 D(8,11,15,14) -35.8068 -DE/DX = 0.0 ! ! D15 D(12,11,15,13) 18.0727 -DE/DX = 0.0 ! ! D16 D(12,11,15,14) 164.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982461 1.206186 0.235649 2 1 0 1.295926 2.125823 -0.226766 3 1 0 0.851091 1.278085 1.299418 4 6 0 1.406440 0.000119 -0.308056 5 1 0 1.776412 0.000135 -1.318296 6 1 0 1.296285 -2.125586 -0.226601 7 1 0 0.851192 -1.277781 1.299468 8 6 0 -0.982528 1.205995 -0.235755 9 1 0 -1.296179 2.125584 0.226627 10 1 0 -0.851154 1.277882 -1.299524 11 6 0 -1.406278 -0.000144 0.307974 12 1 0 -1.776254 -0.000183 1.318213 13 1 0 -1.295692 -2.125830 0.226547 14 1 0 -0.850763 -1.277948 -1.299527 15 6 0 -0.982251 -1.206137 -0.235770 16 6 0 0.982662 -1.205951 0.235710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801603 0.000000 4 C 1.389234 2.130127 2.127341 0.000000 5 H 2.121241 2.437387 3.056436 1.075856 0.000000 6 H 3.378293 4.251409 3.756581 2.130115 2.437419 7 H 2.705372 3.756554 2.555866 2.127313 3.056435 8 C 2.020743 2.457137 2.392512 2.677039 3.199648 9 H 2.457147 2.631459 2.545565 3.479603 4.042912 10 H 2.392496 2.545539 3.106789 2.777125 2.921831 11 C 2.677038 3.479596 2.777147 2.879388 3.574111 12 H 3.199652 4.042914 2.921860 3.574114 4.424094 13 H 4.036384 4.999853 4.164897 3.479508 4.042782 14 H 3.447955 4.164703 4.022950 2.776947 2.921626 15 C 3.146685 4.036351 3.448087 2.676961 3.199558 16 C 2.412137 3.378274 2.705405 1.389199 2.121230 6 7 8 9 10 6 H 0.000000 7 H 1.801601 0.000000 8 C 4.036397 3.447982 0.000000 9 H 4.999872 4.164742 1.076019 0.000000 10 H 4.164883 4.022953 1.074258 1.801606 0.000000 11 C 3.479528 2.776974 1.389236 2.130131 2.127337 12 H 4.042805 2.921656 2.121245 2.437399 3.056436 13 H 2.631289 2.545478 3.378291 4.251414 3.756562 14 H 2.545481 3.106675 2.705355 3.756537 2.555830 15 C 2.457070 2.392405 2.412132 3.378272 2.705385 16 C 1.076020 1.074256 3.146702 4.036374 3.448079 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 2.130117 2.437427 0.000000 14 H 2.127308 3.056432 1.801602 0.000000 15 C 1.389199 2.121232 1.076020 1.074256 0.000000 16 C 2.676980 3.199579 2.457063 2.392401 2.020687 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977105 1.206149 0.256782 2 1 0 1.300465 2.125784 -0.198772 3 1 0 0.822886 1.278038 1.317480 4 6 0 1.412655 0.000079 -0.277692 5 1 0 1.804272 0.000099 -1.279740 6 1 0 1.300727 -2.125625 -0.198651 7 1 0 0.822929 -1.277828 1.317501 8 6 0 -0.977289 1.206007 -0.256780 9 1 0 -1.300793 2.125597 0.198760 10 1 0 -0.823062 1.277903 -1.317476 11 6 0 -1.412662 -0.000130 0.277694 12 1 0 -1.804283 -0.000172 1.279741 13 1 0 -1.300397 -2.125817 0.198638 14 1 0 -0.822727 -1.277927 -1.317502 15 6 0 -0.977064 -1.206125 -0.256818 16 6 0 0.977252 -1.205988 0.256817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911861 4.0329266 2.4715627 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373063 0.387643 0.397084 0.438440 -0.042371 0.003388 2 H 0.387643 0.471787 -0.024066 -0.044495 -0.002378 -0.000062 3 H 0.397084 -0.024066 0.474367 -0.049728 0.002273 -0.000042 4 C 0.438440 -0.044495 -0.049728 5.303675 0.407697 -0.044493 5 H -0.042371 -0.002378 0.002273 0.407697 0.468710 -0.002378 6 H 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 0.471777 7 H 0.000555 -0.000042 0.001855 -0.049728 0.002274 -0.024064 8 C 0.093355 -0.010559 -0.020981 -0.055757 0.000217 0.000187 9 H -0.010558 -0.000292 -0.000562 0.001082 -0.000016 0.000000 10 H -0.020983 -0.000563 0.000958 -0.006379 0.000397 -0.000011 11 C -0.055757 0.001082 -0.006379 -0.052594 0.000010 0.001082 12 H 0.000217 -0.000016 0.000397 0.000010 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.000292 14 H 0.000461 -0.000011 -0.000005 -0.006382 0.000398 -0.000563 15 C -0.018474 0.000187 0.000461 -0.055771 0.000216 -0.010561 16 C -0.112911 0.003388 0.000555 0.438440 -0.042372 0.387645 7 8 9 10 11 12 1 C 0.000555 0.093355 -0.010558 -0.020983 -0.055757 0.000217 2 H -0.000042 -0.010559 -0.000292 -0.000563 0.001082 -0.000016 3 H 0.001855 -0.020981 -0.000562 0.000958 -0.006379 0.000397 4 C -0.049728 -0.055757 0.001082 -0.006379 -0.052594 0.000010 5 H 0.002274 0.000217 -0.000016 0.000397 0.000010 0.000004 6 H -0.024064 0.000187 0.000000 -0.000011 0.001082 -0.000016 7 H 0.474362 0.000461 -0.000011 -0.000005 -0.006381 0.000398 8 C 0.000461 5.373061 0.387643 0.397084 0.438440 -0.042370 9 H -0.000011 0.387643 0.471785 -0.024066 -0.044494 -0.002378 10 H -0.000005 0.397084 -0.024066 0.474368 -0.049728 0.002273 11 C -0.006381 0.438440 -0.044494 -0.049728 5.303674 0.407697 12 H 0.000398 -0.042370 -0.002378 0.002273 0.407697 0.468710 13 H -0.000563 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 14 H 0.000958 0.000555 -0.000042 0.001855 -0.049729 0.002274 15 C -0.020988 -0.112913 0.003388 0.000555 0.438441 -0.042372 16 C 0.397088 -0.018473 0.000187 0.000461 -0.055768 0.000216 13 14 15 16 1 C 0.000187 0.000461 -0.018474 -0.112911 2 H 0.000000 -0.000011 0.000187 0.003388 3 H -0.000011 -0.000005 0.000461 0.000555 4 C 0.001082 -0.006382 -0.055771 0.438440 5 H -0.000016 0.000398 0.000216 -0.042372 6 H -0.000292 -0.000563 -0.010561 0.387645 7 H -0.000563 0.000958 -0.020988 0.397088 8 C 0.003388 0.000555 -0.112913 -0.018473 9 H -0.000062 -0.000042 0.003388 0.000187 10 H -0.000042 0.001855 0.000555 0.000461 11 C -0.044493 -0.049729 0.438441 -0.055768 12 H -0.002378 0.002274 -0.042372 0.000216 13 H 0.471777 -0.024064 0.387645 -0.010561 14 H -0.024064 0.474364 0.397088 -0.020989 15 C 0.387645 0.397088 5.373127 0.093323 16 C -0.010561 -0.020989 0.093323 5.373124 Mulliken atomic charges: 1 1 C -0.433338 2 H 0.218396 3 H 0.223824 4 C -0.225099 5 H 0.207336 6 H 0.218403 7 H 0.223832 8 C -0.433337 9 H 0.218396 10 H 0.223825 11 C -0.225101 12 H 0.207336 13 H 0.218403 14 H 0.223832 15 C -0.433353 16 C -0.433353 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017763 8 C 0.008884 11 C -0.017765 15 C 0.008882 16 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1913 ZZZZ= -86.4995 XXXY= -0.0048 XXXZ= -13.2388 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= -2.6559 ZZZY= -0.0002 XXYY= -111.4998 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0004 YYXZ= -4.0288 ZZXY= -0.0001 N-N= 2.317569877223D+02 E-N=-1.001854758031D+03 KE= 2.312267048524D+02 1|1|UNPC-CH-LAPTOP-09|FTS|RHF|3-21G|C6H10|NM607|10-Dec-2009|0||# opt=( ts,modredundant,noeigen) hf/3-21g geom=connectivity||chair optimizatio n RCE3||0,1|C,0.982460573,1.2061862913,0.2356486099|H,1.2959264233,2.1 25822953,-0.2267656347|H,0.8510914932,1.2780847639,1.2994178097|C,1.40 64403225,0.0001189194,-0.3080555199|H,1.7764121524,0.0001353104,-1.318 2960687|H,1.296284579,-2.1255856407,-0.2266006912|H,0.8511916115,-1.27 77810076,1.2994683108|C,-0.9825282355,1.2059950434,-0.2357549276|H,-1. 2961788794,2.1255835967,0.2266274749|H,-0.8511543131,1.2778819703,-1.2 99523725|C,-1.4062775823,-0.0001443527,0.3079744055|H,-1.7762536216,-0 .0001832318,1.3182125345|H,-1.2956917144,-2.1258300077,0.2265467065|H, -0.8507626484,-1.2779479563,-1.2995274434|C,-0.9822506721,-1.206136563 ,-0.2357702616|C,0.9826619319,-1.2059507484,0.2357095402||Version=IA32 W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=4.712e-009|RMSF=2.937e-005 |Dipole=0.0000065,-0.0000339,-0.0000016|Quadrupole=-4.0861641,2.469558 ,1.6166061,-0.0006895,-1.384861,-0.0001545|PG=C01 [X(C6H10)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 23:14:41 2009.