Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ct307\Desktop\3rd year lab 3\chair_ts_opt_freq.ch k --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06554 -1.88115 1.37044 H -1.98751 -2.41966 1.27148 H -1.08858 -0.95586 1.91507 C 0.11452 -2.35912 0.81686 H 0.07747 -3.29152 0.28209 C 1.33971 -1.71214 0.90837 H 1.43698 -0.77844 1.42986 H 2.22402 -2.12391 0.46229 C -1.45974 -0.23236 -0.03174 H -2.37761 0.24702 0.24667 H -1.49094 -1.2887 -0.22277 C -0.27464 0.48238 -0.1419 H -0.3035 1.5381 0.06137 C 0.94571 -0.07656 -0.49739 H 1.03483 -1.12505 -0.71171 H 1.83427 0.52004 -0.56865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,11) 1.7522 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.1098 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0755 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1918 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.1694 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0726 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.1924 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.7499 calculate D2E/DX2 analytically ! ! R15 R(7,14) 2.1091 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0755 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0726 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4551 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4084 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1365 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8688 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.2847 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8465 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1343 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4106 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4551 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4551 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4084 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.1365 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8688 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.2847 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8465 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1343 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.4106 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4551 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -180.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 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 -1.065539 -1.881152 1.370443 2 1 0 -1.987512 -2.419660 1.271479 3 1 0 -1.088579 -0.955860 1.915072 4 6 0 0.114522 -2.359117 0.816858 5 1 0 0.077475 -3.291517 0.282091 6 6 0 1.339708 -1.712144 0.908368 7 1 0 1.436978 -0.778442 1.429858 8 1 0 2.224020 -2.123913 0.462290 9 6 0 -1.459735 -0.232365 -0.031737 10 1 0 -2.377613 0.247019 0.246670 11 1 0 -1.490941 -1.288702 -0.222770 12 6 0 -0.274636 0.482376 -0.141902 13 1 0 -0.303497 1.538105 0.061373 14 6 0 0.945712 -0.076556 -0.497394 15 1 0 1.034827 -1.125050 -0.711710 16 1 0 1.834271 0.520045 -0.568647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.073926 1.834394 0.000000 4 C 1.388326 2.151486 2.150036 0.000000 5 H 2.116629 2.450141 3.079220 1.075508 0.000000 6 C 2.455054 3.420938 2.735324 1.388535 2.116571 7 H 2.735341 3.800764 2.577858 2.150160 3.079149 8 H 3.421238 4.298750 3.801083 2.151981 2.450189 9 C 2.200000 2.600227 2.109802 2.778754 3.438010 10 H 2.741079 2.883329 2.427362 3.650725 4.306965 11 H 1.752225 1.938666 2.200692 2.191832 2.593469 12 C 2.915301 3.654230 2.638592 3.024028 3.813924 13 H 3.739745 4.468127 3.205061 3.991721 4.849650 14 C 3.284892 4.150042 3.275898 2.761923 3.420147 15 H 3.052637 3.839738 3.381932 2.169425 2.568608 16 H 4.234940 5.160809 4.109770 3.628599 4.282300 6 7 8 9 10 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.072635 1.834643 0.000000 9 C 3.303094 3.290199 4.170380 0.000000 10 H 4.253779 4.123422 5.181007 1.072296 0.000000 11 H 3.077556 3.400626 3.868827 1.073926 1.834394 12 C 2.919776 2.643807 3.660747 1.388326 2.151486 13 H 3.739204 3.204434 4.467600 2.116629 2.450141 14 C 2.192384 2.109097 2.597448 2.455054 3.420938 15 H 1.749939 2.206395 1.946840 2.735341 3.800764 16 H 2.721917 2.416181 2.864480 3.421238 4.298750 11 12 13 14 15 11 H 0.000000 12 C 2.150036 0.000000 13 H 3.079220 1.075508 0.000000 14 C 2.735324 1.388535 2.116571 0.000000 15 H 2.577858 2.150160 3.079149 1.073877 0.000000 16 H 3.801083 2.151981 2.450189 1.072635 1.834643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055682 1.252281 0.292666 2 1 0 -1.331655 2.181012 -0.166808 3 1 0 -0.466565 1.299282 1.189353 4 6 0 -1.443525 0.033987 -0.248433 5 1 0 -2.032859 0.048223 -1.147989 6 6 0 -1.120370 -1.201919 0.295750 7 1 0 -0.534516 -1.277678 1.192548 8 1 0 -1.445037 -2.116240 -0.161586 9 6 0 1.076813 1.204184 -0.245988 10 1 0 1.539379 2.111388 0.089916 11 1 0 0.228608 1.293082 -0.898646 12 6 0 1.553771 -0.039318 0.146012 13 1 0 2.406489 -0.067116 0.800853 14 6 0 1.001940 -1.249720 -0.252031 15 1 0 0.150031 -1.283570 -0.904959 16 1 0 1.408445 -2.185354 0.079465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6517368 3.6531189 2.2463582 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 228.7067230995 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) = -231.510939667 A.U. after 13 cycles Convg = 0.8462D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.09D-02 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.77D-03 2.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.86D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.24D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.95D-10 4.10D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.14D-12 3.67D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.18449 -11.18374 -11.16514 -11.16453 -11.16074 Alpha occ. eigenvalues -- -11.16037 -1.10694 -1.03822 -0.97268 -0.87441 Alpha occ. eigenvalues -- -0.78969 -0.73842 -0.66938 -0.64582 -0.61539 Alpha occ. eigenvalues -- -0.59778 -0.55212 -0.53107 -0.52654 -0.51114 Alpha occ. eigenvalues -- -0.43205 -0.32329 -0.24985 Alpha virt. eigenvalues -- 0.11312 0.16624 0.27225 0.28695 0.30945 Alpha virt. eigenvalues -- 0.31171 0.32124 0.36216 0.36537 0.37555 Alpha virt. eigenvalues -- 0.37634 0.40132 0.41029 0.52567 0.54734 Alpha virt. eigenvalues -- 0.56363 0.60330 0.83553 0.90755 0.92808 Alpha virt. eigenvalues -- 0.93083 0.98773 1.01698 1.04066 1.05242 Alpha virt. eigenvalues -- 1.06720 1.08777 1.14990 1.16792 1.18903 Alpha virt. eigenvalues -- 1.22178 1.26291 1.29603 1.33301 1.33506 Alpha virt. eigenvalues -- 1.36475 1.37197 1.38770 1.41157 1.43033 Alpha virt. eigenvalues -- 1.45969 1.55549 1.67017 1.68633 1.69337 Alpha virt. eigenvalues -- 1.74807 1.89127 1.93481 2.14938 2.24564 Alpha virt. eigenvalues -- 2.26054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.469507 0.391566 0.397360 0.431709 -0.038556 -0.097950 2 H 0.391566 0.447740 -0.017020 -0.046560 -0.001105 0.002309 3 H 0.397360 -0.017020 0.416996 -0.045636 0.001643 0.001731 4 C 0.431709 -0.046560 -0.045636 5.362731 0.405832 0.427479 5 H -0.038556 -0.001105 0.001643 0.405832 0.442028 -0.038848 6 C -0.097950 0.002309 0.001731 0.427479 -0.038848 5.473038 7 H 0.001731 -0.000009 0.001196 -0.045511 0.001646 0.397046 8 H 0.002308 -0.000041 -0.000009 -0.046535 -0.001099 0.391380 9 C 0.006818 -0.008984 -0.016176 -0.049220 0.000251 -0.008878 10 H -0.000905 0.000072 -0.000372 0.001204 -0.000006 0.000056 11 H -0.042555 -0.003668 -0.004070 -0.031605 0.000277 0.000243 12 C -0.021674 0.000966 -0.006273 -0.007703 -0.000003 -0.021552 13 H -0.000025 -0.000006 0.000049 -0.000250 0.000000 -0.000033 14 C -0.009411 0.000042 0.000335 -0.051676 0.000259 0.010140 15 H 0.000240 -0.000014 0.000077 -0.033383 0.000291 -0.043959 16 H 0.000067 0.000000 0.000002 0.001277 -0.000007 -0.001233 7 8 9 10 11 12 1 C 0.001731 0.002308 0.006818 -0.000905 -0.042555 -0.021674 2 H -0.000009 -0.000041 -0.008984 0.000072 -0.003668 0.000966 3 H 0.001196 -0.000009 -0.016176 -0.000372 -0.004070 -0.006273 4 C -0.045511 -0.046535 -0.049220 0.001204 -0.031605 -0.007703 5 H 0.001646 -0.001099 0.000251 -0.000006 0.000277 -0.000003 6 C 0.397046 0.391380 -0.008878 0.000056 0.000243 -0.021552 7 H 0.416324 -0.016933 0.000337 0.000002 0.000069 -0.006201 8 H -0.016933 0.447214 0.000038 0.000000 -0.000013 0.000954 9 C 0.000337 0.000038 5.427866 0.391558 0.415779 0.429677 10 H 0.000002 0.000000 0.391558 0.461461 -0.020999 -0.045705 11 H 0.000069 -0.000013 0.415779 -0.020999 0.454564 -0.049963 12 C -0.006201 0.000954 0.429677 -0.045705 -0.049963 5.249070 13 H 0.000056 -0.000006 -0.038547 -0.001629 0.001740 0.406198 14 C -0.016488 -0.009001 -0.090434 0.002264 0.002150 0.426280 15 H -0.003734 -0.003552 0.002128 -0.000013 0.001386 -0.050016 16 H -0.000438 0.000069 0.002263 -0.000037 -0.000015 -0.045616 13 14 15 16 1 C -0.000025 -0.009411 0.000240 0.000067 2 H -0.000006 0.000042 -0.000014 0.000000 3 H 0.000049 0.000335 0.000077 0.000002 4 C -0.000250 -0.051676 -0.033383 0.001277 5 H 0.000000 0.000259 0.000291 -0.000007 6 C -0.000033 0.010140 -0.043959 -0.001233 7 H 0.000056 -0.016488 -0.003734 -0.000438 8 H -0.000006 -0.009001 -0.003552 0.000069 9 C -0.038547 -0.090434 0.002128 0.002263 10 H -0.001629 0.002264 -0.000013 -0.000037 11 H 0.001740 0.002150 0.001386 -0.000015 12 C 0.406198 0.426280 -0.050016 -0.045616 13 H 0.448514 -0.038669 0.001747 -0.001629 14 C -0.038669 5.431564 0.416425 0.391672 15 H 0.001747 0.416425 0.455487 -0.020973 16 H -0.001629 0.391672 -0.020973 0.461380 Mulliken atomic charges: 1 1 C -0.490228 2 H 0.234713 3 H 0.270166 4 C -0.272152 5 H 0.227398 6 C -0.490969 7 H 0.270908 8 H 0.235227 9 C -0.464475 10 H 0.213050 11 H 0.276681 12 C -0.258439 13 H 0.222490 14 C -0.465451 15 H 0.277863 16 H 0.213218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014650 4 C -0.044755 6 C 0.015166 9 C 0.025256 12 C -0.035948 14 C 0.025631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870533 2 H 0.547744 3 H 0.326806 4 C -0.539993 5 H 0.520474 6 C -0.870354 7 H 0.326504 8 H 0.549482 9 C -0.844486 10 H 0.573919 11 H 0.278527 12 C -0.574846 13 H 0.569390 14 C -0.841892 15 H 0.278360 16 H 0.570898 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004017 2 H 0.000000 3 H 0.000000 4 C -0.019519 5 H 0.000000 6 C 0.005632 7 H 0.000000 8 H 0.000000 9 C 0.007959 10 H 0.000000 11 H 0.000000 12 C -0.005456 13 H 0.000000 14 C 0.007366 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.7706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3264 Y= 0.0021 Z= 0.3504 Tot= 0.4789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0974 YY= -34.9378 ZZ= -40.6875 XY= 0.2389 XZ= 5.6064 YZ= -0.1601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5232 YY= 4.6364 ZZ= -1.1133 XY= 0.2389 XZ= 5.6064 YZ= -0.1601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3182 YYY= 0.1057 ZZZ= 1.8165 XYY= -1.5134 XXY= -0.2752 XXZ= 0.2226 XZZ= -2.6631 YZZ= 0.0772 YYZ= 0.3430 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8182 YYYY= -309.7456 ZZZZ= -80.5833 XXXY= 1.1963 XXXZ= 27.7817 YYYX= 0.6848 YYYZ= -0.8120 ZZZX= 10.2009 ZZZY= -0.3156 XXYY= -119.7077 XXZZ= -86.0731 YYZZ= -72.6824 XXYZ= -0.1563 YYXZ= 9.9904 ZZXY= 0.0821 N-N= 2.287067230995D+02 E-N=-9.953338910634D+02 KE= 2.312862216266D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.378 0.292 80.657 2.713 -0.108 36.655 Calling FoFJK, ICntrl= 100147 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 0.022453203 0.009871185 0.007362300 2 1 0.001420994 -0.002238158 0.003875715 3 1 0.003668628 -0.017433491 0.020842845 4 6 0.008263446 -0.020397055 0.046356441 5 1 -0.000439524 0.000572535 -0.001927436 6 6 -0.018158761 0.009248012 0.014681284 7 1 0.006731088 -0.017276829 0.020635490 8 1 0.000176734 -0.002067749 0.004010832 9 6 0.007297056 -0.003446847 -0.012106474 10 1 0.000508790 -0.000094355 0.003083980 11 1 -0.016127198 0.028258051 -0.044616750 12 6 -0.002993035 -0.008188059 -0.011761027 13 1 0.000648908 -0.000397979 0.003398826 14 6 -0.008330204 -0.005778083 -0.008496676 15 1 -0.005417621 0.029497241 -0.047781497 16 1 0.000297496 -0.000128417 0.002442145 ------------------------------------------------------------------- Cartesian Forces: Max 0.047781497 RMS 0.016039461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045269301 RMS 0.011217702 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11563 0.00433 0.01845 0.02158 0.02286 Eigenvalues --- 0.02381 0.02421 0.02754 0.03188 0.03973 Eigenvalues --- 0.04358 0.04714 0.05570 0.06556 0.09111 Eigenvalues --- 0.12068 0.12207 0.12288 0.12347 0.12491 Eigenvalues --- 0.13120 0.14397 0.15939 0.16113 0.16166 Eigenvalues --- 0.21529 0.22027 0.25277 0.38997 0.39084 Eigenvalues --- 0.39309 0.40001 0.40185 0.40261 0.40300 Eigenvalues --- 0.40386 0.40595 0.41286 0.47374 0.51762 Eigenvalues --- 0.58180 0.706051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57451 -0.56684 -0.18557 0.18520 -0.16919 R18 R14 R5 R10 R9 1 0.16776 -0.14204 0.14149 0.13371 -0.13182 RFO step: Lambda0=2.356721073D-05 Lambda=-6.51354853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.05369206 RMS(Int)= 0.00160513 Iteration 2 RMS(Cart)= 0.00188911 RMS(Int)= 0.00035437 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00035437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 -0.00046 0.00000 -0.00044 -0.00044 2.02591 R2 2.02943 -0.00734 0.00000 -0.00834 -0.00842 2.02100 R3 2.62356 -0.01876 0.00000 -0.00975 -0.00982 2.61374 R4 4.15740 -0.00849 0.00000 -0.06530 -0.06575 4.09165 R5 3.31123 0.04440 0.00000 0.15298 0.15244 3.46366 R6 3.98695 0.01667 0.00000 0.08179 0.08215 4.06910 R7 2.03242 0.00048 0.00000 0.00099 0.00099 2.03341 R8 2.62395 -0.01846 0.00000 -0.01087 -0.01094 2.61301 R9 4.14196 0.01097 0.00000 0.05810 0.05885 4.20081 R10 4.09962 0.01405 0.00000 0.06459 0.06534 4.16496 R11 2.02933 -0.00753 0.00000 -0.00851 -0.00861 2.02073 R12 2.02699 -0.00073 0.00000 -0.00055 -0.00055 2.02643 R13 4.14301 -0.01224 0.00000 -0.05919 -0.05965 4.08336 R14 3.30691 0.04527 0.00000 0.15234 0.15175 3.45866 R15 3.98562 0.01787 0.00000 0.08297 0.08338 4.06899 R16 2.02635 0.00032 0.00000 -0.00008 -0.00008 2.02626 R17 2.02943 -0.00801 0.00000 -0.01563 -0.01543 2.01399 R18 2.62356 -0.01258 0.00000 -0.00628 -0.00664 2.61692 R19 2.03242 0.00023 0.00000 -0.00005 -0.00005 2.03237 R20 2.62395 -0.01150 0.00000 -0.00724 -0.00760 2.61635 R21 2.02933 -0.00726 0.00000 -0.01592 -0.01572 2.01362 R22 2.02699 0.00001 0.00000 -0.00027 -0.00027 2.02672 A1 2.04998 -0.00088 0.00000 -0.00196 -0.00240 2.04757 A2 2.11898 -0.00135 0.00000 0.00013 -0.00032 2.11866 A3 2.11423 0.00223 0.00000 0.00183 0.00140 2.11563 A4 2.05720 0.00292 0.00000 0.00421 0.00403 2.06123 A5 2.16918 -0.00589 0.00000 -0.00866 -0.00867 2.16051 A6 2.05681 0.00298 0.00000 0.00444 0.00426 2.06107 A7 2.11419 0.00197 0.00000 0.00216 0.00176 2.11595 A8 2.11901 -0.00118 0.00000 0.00005 -0.00036 2.11866 A9 2.04998 -0.00079 0.00000 -0.00221 -0.00261 2.04736 A10 2.04998 0.00194 0.00000 -0.00008 0.00003 2.05001 A11 2.11898 0.00120 0.00000 0.00135 0.00145 2.12042 A12 2.11423 -0.00314 0.00000 -0.00127 -0.00203 2.11221 A13 2.05720 0.00235 0.00000 0.00607 0.00644 2.06364 A14 2.16918 -0.00477 0.00000 -0.01253 -0.01352 2.15566 A15 2.05681 0.00242 0.00000 0.00646 0.00684 2.06365 A16 2.11419 -0.00431 0.00000 -0.00248 -0.00321 2.11099 A17 2.11901 0.00178 0.00000 0.00174 0.00186 2.12088 A18 2.04998 0.00254 0.00000 0.00074 0.00086 2.05084 D1 0.00000 0.00737 0.00000 0.03191 0.03174 0.03174 D2 3.14159 0.00070 0.00000 0.00157 0.00172 -3.13987 D3 3.14159 -0.00583 0.00000 -0.02509 -0.02494 3.11665 D4 0.00000 -0.01250 0.00000 -0.05544 -0.05496 -0.05496 D5 0.00000 0.01180 0.00000 0.05367 0.05316 0.05316 D6 3.14159 -0.00052 0.00000 -0.00105 -0.00121 3.14039 D7 3.14159 0.00513 0.00000 0.02333 0.02314 -3.11845 D8 0.00000 -0.00719 0.00000 -0.03139 -0.03122 -0.03122 D9 0.00000 -0.00037 0.00000 0.02190 0.02190 0.02190 D10 -3.14159 -0.00497 0.00000 -0.00191 -0.00190 3.13969 D11 3.14159 0.00233 0.00000 -0.01465 -0.01463 3.12696 D12 0.00000 -0.00227 0.00000 -0.03846 -0.03844 -0.03844 D13 0.00000 0.00052 0.00000 0.03464 0.03466 0.03466 D14 3.14159 0.00441 0.00000 0.00049 0.00049 -3.14110 D15 3.14159 -0.00409 0.00000 0.01084 0.01085 -3.13074 D16 0.00000 -0.00020 0.00000 -0.02331 -0.02331 -0.02331 Item Value Threshold Converged? Maximum Force 0.045269 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.180808 0.001800 NO RMS Displacement 0.054506 0.001200 NO Predicted change in Energy=-2.157897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060295 -1.845898 1.375802 2 1 0 -1.983442 -2.382878 1.282114 3 1 0 -1.071548 -0.948047 1.956749 4 6 0 0.112776 -2.327990 0.823951 5 1 0 0.070611 -3.248348 0.268064 6 6 0 1.329878 -1.678272 0.916239 7 1 0 1.433571 -0.771587 1.473573 8 1 0 2.216728 -2.088083 0.474119 9 6 0 -1.451701 -0.263246 -0.049023 10 1 0 -2.368867 0.202411 0.253785 11 1 0 -1.489340 -1.293700 -0.318449 12 6 0 -0.269130 0.452790 -0.129816 13 1 0 -0.285085 1.493720 0.140144 14 6 0 0.938125 -0.106047 -0.513368 15 1 0 1.001567 -1.130643 -0.799018 16 1 0 1.835611 0.478885 -0.564522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072065 0.000000 3 H 1.069469 1.829050 0.000000 4 C 1.383130 2.146405 2.142452 0.000000 5 H 2.114923 2.448769 3.073690 1.076033 0.000000 6 C 2.439718 3.407113 2.717119 1.382747 2.114480 7 H 2.717181 3.782709 2.557385 2.142171 3.073314 8 H 3.407428 4.287328 3.782939 2.146288 2.448365 9 C 2.165205 2.558811 2.153275 2.733650 3.365830 10 H 2.677098 2.808867 2.430366 3.589787 4.225990 11 H 1.832892 1.998061 2.338922 2.222974 2.568675 12 C 2.859511 3.601865 2.638177 2.964501 3.737935 13 H 3.644290 4.383665 3.143374 3.902737 4.757109 14 C 3.254187 4.116220 3.293817 2.721518 3.352204 15 H 3.081024 3.848308 3.453317 2.204000 2.547551 16 H 4.189958 5.117120 4.104207 3.574153 4.207219 6 7 8 9 10 6 C 0.000000 7 H 1.069322 0.000000 8 H 1.072342 1.829044 0.000000 9 C 3.266682 3.301743 4.130505 0.000000 10 H 4.201967 4.110364 5.130554 1.072251 0.000000 11 H 3.101668 3.468048 3.872228 1.065759 1.827394 12 C 2.862251 2.639915 3.605587 1.384814 2.149124 13 H 3.643070 3.140610 4.381770 2.117476 2.454086 14 C 2.160819 2.153218 2.557034 2.439589 3.408792 15 H 1.830244 2.340987 2.003543 2.708023 3.774287 16 H 2.664910 2.424696 2.795237 3.409240 4.292283 11 12 13 14 15 11 H 0.000000 12 C 2.138861 0.000000 13 H 3.070871 1.075484 0.000000 14 C 2.709446 1.384513 2.117209 0.000000 15 H 2.542076 2.137700 3.069980 1.065560 0.000000 16 H 3.775965 2.149322 2.454342 1.072494 1.827895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038495 1.241509 0.295083 2 1 0 -1.310834 2.170919 -0.164647 3 1 0 -0.507265 1.289557 1.222041 4 6 0 -1.415752 0.028898 -0.252912 5 1 0 -1.968824 0.039966 -1.175862 6 6 0 -1.093916 -1.197578 0.298602 7 1 0 -0.563998 -1.267197 1.224772 8 1 0 -1.407833 -2.115308 -0.158722 9 6 0 1.054583 1.199481 -0.257524 10 1 0 1.484922 2.114044 0.100394 11 1 0 0.276143 1.273062 -0.981719 12 6 0 1.517835 -0.033718 0.169476 13 1 0 2.314383 -0.055813 0.891757 14 6 0 0.992197 -1.239304 -0.263122 15 1 0 0.208897 -1.268122 -0.984945 16 1 0 1.375699 -2.176835 0.089305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6577022 3.7683832 2.3114799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1393696400 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) = -231.532533171 A.U. after 13 cycles Convg = 0.2880D-08 -V/T = 2.0008 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 0.015433996 0.012418970 0.004683234 2 1 0.001105651 -0.002069668 0.003719158 3 1 0.003544242 -0.014794722 0.020887094 4 6 0.008357503 -0.022153064 0.043457012 5 1 -0.000401991 0.000666976 -0.001724948 6 6 -0.013255596 0.011675188 0.009885870 7 1 0.006487043 -0.014532935 0.020621414 8 1 0.000464753 -0.001958648 0.003810194 9 6 0.005910767 -0.005072740 -0.004909002 10 1 0.000117488 -0.000033741 0.001293966 11 1 -0.015542260 0.022402053 -0.042755880 12 6 -0.003479905 -0.002913706 -0.014386402 13 1 0.000563497 -0.000599286 0.002883737 14 6 -0.004921380 -0.006416594 -0.002434135 15 1 -0.004476688 0.023404762 -0.045818403 16 1 0.000092880 -0.000022844 0.000787093 ------------------------------------------------------------------- Cartesian Forces: Max 0.045818403 RMS 0.014644802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039325619 RMS 0.009709520 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.11563 0.00371 0.01844 0.02155 0.02285 Eigenvalues --- 0.02381 0.02420 0.02753 0.03189 0.03959 Eigenvalues --- 0.04358 0.04715 0.05569 0.06557 0.09141 Eigenvalues --- 0.12067 0.12206 0.12287 0.12347 0.12490 Eigenvalues --- 0.13109 0.14386 0.15931 0.16087 0.16162 Eigenvalues --- 0.21525 0.22015 0.25276 0.38964 0.39084 Eigenvalues --- 0.39308 0.39956 0.40182 0.40256 0.40298 Eigenvalues --- 0.40367 0.40589 0.41307 0.47373 0.51791 Eigenvalues --- 0.58183 0.705861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57371 -0.56701 -0.18572 0.18542 -0.16918 R18 R5 R14 R10 R9 1 0.16781 0.14494 -0.14333 0.13441 -0.13165 RFO step: Lambda0=6.173609330D-06 Lambda=-5.93078552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.05174912 RMS(Int)= 0.00146978 Iteration 2 RMS(Cart)= 0.00159008 RMS(Int)= 0.00032437 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00032437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 -0.00024 0.00000 -0.00022 -0.00022 2.02569 R2 2.02100 -0.00500 0.00000 -0.00580 -0.00589 2.01511 R3 2.61374 -0.01269 0.00000 -0.00602 -0.00606 2.60767 R4 4.09165 -0.00988 0.00000 -0.06940 -0.06976 4.02188 R5 3.46366 0.03880 0.00000 0.14422 0.14374 3.60741 R6 4.06910 0.01640 0.00000 0.08181 0.08212 4.15122 R7 2.03341 0.00034 0.00000 0.00067 0.00067 2.03407 R8 2.61301 -0.01237 0.00000 -0.00619 -0.00623 2.60678 R9 4.20081 0.01143 0.00000 0.05982 0.06043 4.26125 R10 4.16496 0.01369 0.00000 0.06449 0.06510 4.23006 R11 2.02073 -0.00509 0.00000 -0.00589 -0.00600 2.01473 R12 2.02643 -0.00044 0.00000 -0.00032 -0.00032 2.02612 R13 4.08336 -0.01206 0.00000 -0.06634 -0.06670 4.01665 R14 3.45866 0.03933 0.00000 0.14381 0.14332 3.60197 R15 4.06899 0.01719 0.00000 0.08263 0.08296 4.15195 R16 2.02626 0.00025 0.00000 -0.00007 -0.00007 2.02619 R17 2.01399 -0.00502 0.00000 -0.01121 -0.01105 2.00295 R18 2.61692 -0.00856 0.00000 -0.00427 -0.00455 2.61237 R19 2.03237 0.00014 0.00000 -0.00022 -0.00022 2.03215 R20 2.61635 -0.00776 0.00000 -0.00445 -0.00473 2.61162 R21 2.01362 -0.00451 0.00000 -0.01141 -0.01125 2.00237 R22 2.02672 0.00003 0.00000 -0.00021 -0.00021 2.02651 A1 2.04757 -0.00089 0.00000 -0.00219 -0.00269 2.04488 A2 2.11866 -0.00101 0.00000 0.00010 -0.00039 2.11827 A3 2.11563 0.00133 0.00000 -0.00072 -0.00119 2.11444 A4 2.06123 0.00220 0.00000 0.00412 0.00395 2.06518 A5 2.16051 -0.00459 0.00000 -0.00909 -0.00917 2.15134 A6 2.06107 0.00224 0.00000 0.00415 0.00398 2.06505 A7 2.11595 0.00119 0.00000 -0.00041 -0.00087 2.11508 A8 2.11866 -0.00089 0.00000 0.00004 -0.00045 2.11821 A9 2.04736 -0.00083 0.00000 -0.00228 -0.00277 2.04459 A10 2.05001 0.00150 0.00000 -0.00086 -0.00096 2.04904 A11 2.12042 0.00117 0.00000 0.00169 0.00159 2.12202 A12 2.11221 -0.00269 0.00000 -0.00231 -0.00308 2.10912 A13 2.06364 0.00222 0.00000 0.00636 0.00661 2.07026 A14 2.15566 -0.00459 0.00000 -0.01331 -0.01413 2.14153 A15 2.06365 0.00228 0.00000 0.00642 0.00668 2.07033 A16 2.11099 -0.00341 0.00000 -0.00277 -0.00353 2.10746 A17 2.12088 0.00153 0.00000 0.00189 0.00180 2.12268 A18 2.05084 0.00187 0.00000 -0.00047 -0.00056 2.05028 D1 0.03174 0.00690 0.00000 0.03387 0.03372 0.06546 D2 -3.13987 0.00066 0.00000 0.00152 0.00163 -3.13824 D3 3.11665 -0.00539 0.00000 -0.02644 -0.02629 3.09036 D4 -0.05496 -0.01163 0.00000 -0.05880 -0.05838 -0.11334 D5 0.05316 0.01116 0.00000 0.05799 0.05756 0.11072 D6 3.14039 -0.00057 0.00000 -0.00160 -0.00171 3.13868 D7 -3.11845 0.00492 0.00000 0.02563 0.02547 -3.09298 D8 -0.03122 -0.00681 0.00000 -0.03395 -0.03379 -0.06502 D9 0.02190 0.00126 0.00000 0.02818 0.02817 0.05007 D10 3.13969 -0.00340 0.00000 0.00143 0.00143 3.14112 D11 3.12696 0.00063 0.00000 -0.02066 -0.02064 3.10632 D12 -0.03844 -0.00403 0.00000 -0.04740 -0.04738 -0.08582 D13 0.03466 0.00283 0.00000 0.04525 0.04524 0.07989 D14 -3.14110 0.00297 0.00000 -0.00249 -0.00249 3.13960 D15 -3.13074 -0.00183 0.00000 0.01850 0.01850 -3.11225 D16 -0.02331 -0.00169 0.00000 -0.02923 -0.02923 -0.05254 Item Value Threshold Converged? Maximum Force 0.039326 0.000450 NO RMS Force 0.009710 0.000300 NO Maximum Displacement 0.166144 0.001800 NO RMS Displacement 0.052404 0.001200 NO Predicted change in Energy=-1.932201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056669 -1.810704 1.380514 2 1 0 -1.981227 -2.345839 1.291622 3 1 0 -1.054048 -0.943043 2.000404 4 6 0 0.110817 -2.297304 0.828808 5 1 0 0.063157 -3.203320 0.249609 6 6 0 1.321927 -1.643646 0.922753 7 1 0 1.431386 -0.767245 1.519924 8 1 0 2.211489 -2.051164 0.484385 9 6 0 -1.444129 -0.294395 -0.061810 10 1 0 -2.362310 0.158488 0.256753 11 1 0 -1.487967 -1.295780 -0.406369 12 6 0 -0.264141 0.423574 -0.118311 13 1 0 -0.267979 1.447455 0.210435 14 6 0 0.932037 -0.136753 -0.524692 15 1 0 0.969960 -1.134300 -0.879978 16 1 0 1.837156 0.437043 -0.563705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071951 0.000000 3 H 1.066351 1.824792 0.000000 4 C 1.379922 2.143175 2.136252 0.000000 5 H 2.114790 2.449606 3.069573 1.076386 0.000000 6 C 2.427999 3.397053 2.701377 1.379451 2.114287 7 H 2.701604 3.766963 2.537548 2.136031 3.069236 8 H 3.397312 4.279875 3.766959 2.142904 2.449064 9 C 2.128290 2.515686 2.196733 2.687509 3.291008 10 H 2.616343 2.736390 2.442384 3.531928 4.145442 11 H 1.908957 2.056478 2.470883 2.254955 2.544602 12 C 2.804742 3.550485 2.642074 2.905307 3.660170 13 H 3.550594 4.300379 3.088102 3.814327 4.662712 14 C 3.222868 4.082422 3.312213 2.678497 3.279988 15 H 3.110397 3.859168 3.525590 2.238449 2.525688 16 H 4.148082 5.076093 4.103457 3.520795 4.130471 6 7 8 9 10 6 C 0.000000 7 H 1.066148 0.000000 8 H 1.072174 1.824651 0.000000 9 C 3.231240 3.315729 4.092446 0.000000 10 H 4.155098 4.104231 5.084684 1.072213 0.000000 11 H 3.127792 3.537312 3.879436 1.059913 1.821840 12 C 2.805855 2.641340 3.551945 1.382405 2.147849 13 H 3.548253 3.083424 4.296876 2.119313 2.459634 14 C 2.125520 2.197118 2.514001 2.425959 3.398609 15 H 1.906083 2.471270 2.059980 2.683778 3.750663 16 H 2.608502 2.440588 2.725764 3.399078 4.287920 11 12 13 14 15 11 H 0.000000 12 C 2.130002 0.000000 13 H 3.064989 1.075370 0.000000 14 C 2.685845 1.382011 2.119001 0.000000 15 H 2.508343 2.128406 3.063813 1.059606 0.000000 16 H 3.752849 2.148024 2.460044 1.072382 1.822410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019098 1.233989 0.296141 2 1 0 -1.285312 2.164709 -0.164258 3 1 0 -0.551526 1.280560 1.253383 4 6 0 -1.386917 0.026111 -0.260569 5 1 0 -1.898972 0.034915 -1.207315 6 6 0 -1.068962 -1.193495 0.300101 7 1 0 -0.601556 -1.256493 1.256257 8 1 0 -1.372868 -2.114265 -0.157481 9 6 0 1.033451 1.194230 -0.265179 10 1 0 1.437137 2.115140 0.107114 11 1 0 0.329235 1.254302 -1.055044 12 6 0 1.482270 -0.030532 0.192600 13 1 0 2.221526 -0.049153 0.973352 14 6 0 0.978180 -1.231093 -0.270542 15 1 0 0.268277 -1.253299 -1.056869 16 1 0 1.340520 -2.171675 0.095545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564357 3.8912941 2.3780104 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 231.5355403766 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) = -231.551700136 A.U. after 12 cycles Convg = 0.5436D-08 -V/T = 2.0006 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 0.010303162 0.013845819 0.001558368 2 1 0.000858354 -0.002081118 0.003698896 3 1 0.003309454 -0.012411374 0.020417277 4 6 0.008503982 -0.023841721 0.041444240 5 1 -0.000370461 0.000801629 -0.001539528 6 6 -0.010055717 0.013120924 0.005212922 7 1 0.006190720 -0.012091147 0.020112959 8 1 0.000738225 -0.002002598 0.003740704 9 6 0.005024229 -0.005822011 0.001518214 10 1 -0.000250174 0.000196541 -0.000089500 11 1 -0.014755478 0.017402574 -0.040783359 12 6 -0.003996990 0.001728056 -0.016718825 13 1 0.000490948 -0.000738974 0.002435293 14 6 -0.002132122 -0.006514581 0.003204760 15 1 -0.003824849 0.018186618 -0.043722410 16 1 -0.000033283 0.000221362 -0.000490011 ------------------------------------------------------------------- Cartesian Forces: Max 0.043722410 RMS 0.013720162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033629163 RMS 0.008447272 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.11560 0.00610 0.01844 0.02159 0.02284 Eigenvalues --- 0.02381 0.02423 0.02751 0.03210 0.03890 Eigenvalues --- 0.04356 0.04717 0.05564 0.06560 0.09438 Eigenvalues --- 0.12065 0.12202 0.12286 0.12346 0.12487 Eigenvalues --- 0.13076 0.14413 0.15921 0.16088 0.16151 Eigenvalues --- 0.21535 0.22005 0.25270 0.38846 0.39084 Eigenvalues --- 0.39306 0.39806 0.40175 0.40246 0.40292 Eigenvalues --- 0.40341 0.40573 0.41498 0.47372 0.51878 Eigenvalues --- 0.58189 0.705361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57293 -0.56736 -0.18582 0.18554 -0.16921 R18 R5 R14 R10 R9 1 0.16782 0.14744 -0.14374 0.13515 -0.13126 RFO step: Lambda0=8.939045181D-07 Lambda=-5.19861315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04637940 RMS(Int)= 0.00130667 Iteration 2 RMS(Cart)= 0.00126607 RMS(Int)= 0.00034613 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00034613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 -0.00001 0.00000 0.00021 0.00021 2.02591 R2 2.01511 -0.00288 0.00000 -0.00255 -0.00265 2.01246 R3 2.60767 -0.00826 0.00000 -0.00285 -0.00288 2.60479 R4 4.02188 -0.00952 0.00000 -0.06371 -0.06402 3.95786 R5 3.60741 0.03334 0.00000 0.13453 0.13409 3.74150 R6 4.15122 0.01522 0.00000 0.07866 0.07895 4.23018 R7 2.03407 0.00017 0.00000 0.00012 0.00012 2.03419 R8 2.60678 -0.00795 0.00000 -0.00244 -0.00247 2.60431 R9 4.26125 0.01163 0.00000 0.06665 0.06718 4.32842 R10 4.23006 0.01325 0.00000 0.07026 0.07079 4.30084 R11 2.01473 -0.00288 0.00000 -0.00250 -0.00261 2.01212 R12 2.02612 -0.00016 0.00000 0.00011 0.00011 2.02622 R13 4.01665 -0.01069 0.00000 -0.06294 -0.06325 3.95340 R14 3.60197 0.03363 0.00000 0.13422 0.13378 3.73576 R15 4.15195 0.01569 0.00000 0.07883 0.07913 4.23108 R16 2.02619 0.00027 0.00000 0.00006 0.00006 2.02625 R17 2.00295 -0.00207 0.00000 -0.00449 -0.00435 1.99860 R18 2.61237 -0.00548 0.00000 -0.00220 -0.00244 2.60993 R19 2.03215 0.00004 0.00000 -0.00043 -0.00043 2.03172 R20 2.61162 -0.00488 0.00000 -0.00184 -0.00207 2.60955 R21 2.00237 -0.00167 0.00000 -0.00444 -0.00430 1.99807 R22 2.02651 0.00011 0.00000 -0.00006 -0.00006 2.02645 A1 2.04488 -0.00090 0.00000 -0.00255 -0.00316 2.04172 A2 2.11827 -0.00084 0.00000 -0.00034 -0.00095 2.11732 A3 2.11444 0.00060 0.00000 -0.00347 -0.00403 2.11041 A4 2.06518 0.00180 0.00000 0.00449 0.00429 2.06947 A5 2.15134 -0.00394 0.00000 -0.01081 -0.01096 2.14039 A6 2.06505 0.00183 0.00000 0.00442 0.00422 2.06926 A7 2.11508 0.00052 0.00000 -0.00338 -0.00395 2.11113 A8 2.11821 -0.00076 0.00000 -0.00036 -0.00097 2.11724 A9 2.04459 -0.00084 0.00000 -0.00249 -0.00311 2.04148 A10 2.04904 0.00121 0.00000 -0.00141 -0.00173 2.04731 A11 2.12202 0.00113 0.00000 0.00219 0.00188 2.12389 A12 2.10912 -0.00259 0.00000 -0.00503 -0.00591 2.10321 A13 2.07026 0.00222 0.00000 0.00688 0.00703 2.07728 A14 2.14153 -0.00469 0.00000 -0.01495 -0.01571 2.12582 A15 2.07033 0.00226 0.00000 0.00669 0.00684 2.07716 A16 2.10746 -0.00298 0.00000 -0.00484 -0.00571 2.10174 A17 2.12268 0.00135 0.00000 0.00219 0.00188 2.12456 A18 2.05028 0.00143 0.00000 -0.00144 -0.00175 2.04853 D1 0.06546 0.00671 0.00000 0.03760 0.03743 0.10289 D2 -3.13824 0.00069 0.00000 0.00119 0.00126 -3.13698 D3 3.09036 -0.00521 0.00000 -0.02868 -0.02853 3.06183 D4 -0.11334 -0.01123 0.00000 -0.06510 -0.06470 -0.17804 D5 0.11072 0.01097 0.00000 0.06522 0.06481 0.17553 D6 3.13868 -0.00067 0.00000 -0.00153 -0.00161 3.13707 D7 -3.09298 0.00494 0.00000 0.02881 0.02865 -3.06433 D8 -0.06502 -0.00670 0.00000 -0.03794 -0.03777 -0.10279 D9 0.05007 0.00265 0.00000 0.03466 0.03464 0.08471 D10 3.14112 -0.00225 0.00000 0.00235 0.00233 -3.13973 D11 3.10632 -0.00081 0.00000 -0.02578 -0.02574 3.08058 D12 -0.08582 -0.00571 0.00000 -0.05810 -0.05805 -0.14387 D13 0.07989 0.00497 0.00000 0.05753 0.05749 0.13738 D14 3.13960 0.00195 0.00000 -0.00285 -0.00284 3.13676 D15 -3.11225 0.00007 0.00000 0.02521 0.02519 -3.08706 D16 -0.05254 -0.00295 0.00000 -0.03517 -0.03514 -0.08768 Item Value Threshold Converged? Maximum Force 0.033629 0.000450 NO RMS Force 0.008447 0.000300 NO Maximum Displacement 0.151321 0.001800 NO RMS Displacement 0.046761 0.001200 NO Predicted change in Energy=-1.707591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053640 -1.778891 1.383919 2 1 0 -1.979527 -2.313096 1.302196 3 1 0 -1.035149 -0.941982 2.042216 4 6 0 0.109636 -2.273314 0.834091 5 1 0 0.056794 -3.165172 0.233642 6 6 0 1.315319 -1.612325 0.927377 7 1 0 1.428851 -0.767429 1.565340 8 1 0 2.208419 -2.018651 0.495000 9 6 0 -1.437075 -0.321676 -0.070747 10 1 0 -2.358402 0.119329 0.255408 11 1 0 -1.484598 -1.293004 -0.486444 12 6 0 -0.260691 0.400867 -0.109870 13 1 0 -0.253843 1.407156 0.268632 14 6 0 0.926672 -0.164175 -0.531557 15 1 0 0.938181 -1.133711 -0.953245 16 1 0 1.838513 0.399142 -0.565616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072064 0.000000 3 H 1.064948 1.821931 0.000000 4 C 1.378396 2.141334 2.131325 0.000000 5 H 2.116123 2.452436 3.066896 1.076449 0.000000 6 C 2.418293 3.389333 2.686434 1.378144 2.115771 7 H 2.686769 3.751716 2.515785 2.131371 3.066778 8 H 3.389497 4.275179 3.751510 2.141197 2.452001 9 C 2.094409 2.478907 2.238513 2.649517 3.226417 10 H 2.564991 2.675071 2.463750 3.485804 4.076959 11 H 1.979916 2.117729 2.592170 2.290503 2.529709 12 C 2.758898 3.509120 2.652264 2.859973 3.596586 13 H 3.469068 4.229245 3.045405 3.741353 4.583001 14 C 3.193429 4.052962 3.328368 2.642159 3.216862 15 H 3.137825 3.871819 3.592155 2.275907 2.512445 16 H 4.112063 5.042062 4.105768 3.477098 4.064194 6 7 8 9 10 6 C 0.000000 7 H 1.064770 0.000000 8 H 1.072230 1.821787 0.000000 9 C 3.199640 3.330016 4.060716 0.000000 10 H 4.116600 4.104333 5.048189 1.072244 0.000000 11 H 3.152839 3.601977 3.889495 1.057612 1.818946 12 C 2.759100 2.650623 3.509478 1.381114 2.147809 13 H 3.466047 3.040022 4.224941 2.122280 2.467355 14 C 2.092050 2.238990 2.477049 2.413390 3.389896 15 H 1.976878 2.591947 2.119914 2.660835 3.728058 16 H 2.559054 2.463673 2.665981 3.390272 4.285612 11 12 13 14 15 11 H 0.000000 12 C 2.123430 0.000000 13 H 3.061987 1.075141 0.000000 14 C 2.662802 1.380914 2.122027 0.000000 15 H 2.472476 2.122147 3.061031 1.057333 0.000000 16 H 3.729972 2.148107 2.467795 1.072353 1.819476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998262 1.230140 0.295674 2 1 0 -1.257794 2.163526 -0.163407 3 1 0 -0.595142 1.271642 1.280501 4 6 0 -1.364344 0.027485 -0.269643 5 1 0 -1.836416 0.035852 -1.237020 6 6 0 -1.049950 -1.187598 0.299577 7 1 0 -0.646817 -1.243610 1.283488 8 1 0 -1.349135 -2.110672 -0.156603 9 6 0 1.018105 1.186743 -0.269068 10 1 0 1.402800 2.113075 0.109910 11 1 0 0.388447 1.233821 -1.117512 12 6 0 1.453842 -0.031609 0.213870 13 1 0 2.138461 -0.049472 1.042668 14 6 0 0.961557 -1.225979 -0.274042 15 1 0 0.326009 -1.237866 -1.118963 16 1 0 1.303896 -2.171381 0.098732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6556431 3.9964506 2.4362405 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 232.6735451533 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) = -231.568481860 A.U. after 12 cycles Convg = 0.6326D-08 -V/T = 2.0005 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 0.006660784 0.013678983 -0.001071248 2 1 0.000695964 -0.002077822 0.003609268 3 1 0.002810162 -0.010286241 0.018758843 4 6 0.008450880 -0.024385156 0.039337957 5 1 -0.000332889 0.000878719 -0.001340105 6 6 -0.007871944 0.013179684 0.001425580 7 1 0.005742945 -0.009983033 0.018404809 8 1 0.000894920 -0.002024222 0.003614692 9 6 0.004318233 -0.006416019 0.005929057 10 1 -0.000498836 0.000473183 -0.001012304 11 1 -0.013728942 0.014136298 -0.037357537 12 6 -0.004272484 0.005091475 -0.017938683 13 1 0.000422390 -0.000810412 0.002043825 14 6 -0.000046493 -0.006841185 0.007123089 15 1 -0.003112489 0.014867855 -0.040168890 16 1 -0.000132200 0.000517894 -0.001358353 ------------------------------------------------------------------- Cartesian Forces: Max 0.040168890 RMS 0.012792101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027564607 RMS 0.007209479 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.11554 0.01067 0.01844 0.02184 0.02282 Eigenvalues --- 0.02380 0.02430 0.02747 0.03185 0.03922 Eigenvalues --- 0.04353 0.04714 0.05553 0.06550 0.09950 Eigenvalues --- 0.12060 0.12193 0.12282 0.12347 0.12482 Eigenvalues --- 0.13013 0.14443 0.15908 0.16130 0.16142 Eigenvalues --- 0.21560 0.22006 0.25255 0.38588 0.39084 Eigenvalues --- 0.39304 0.39625 0.40169 0.40233 0.40287 Eigenvalues --- 0.40328 0.40547 0.41580 0.47369 0.51946 Eigenvalues --- 0.58194 0.704711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57279 -0.56724 -0.18587 0.18560 -0.16923 R18 R5 R14 R10 R9 1 0.16782 0.14830 -0.14443 0.13543 -0.13125 RFO step: Lambda0=3.004238178D-07 Lambda=-4.27042825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03818280 RMS(Int)= 0.00113072 Iteration 2 RMS(Cart)= 0.00099183 RMS(Int)= 0.00039660 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00039660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 0.00016 0.00000 0.00063 0.00063 2.02653 R2 2.01246 -0.00126 0.00000 0.00036 0.00024 2.01270 R3 2.60479 -0.00510 0.00000 -0.00028 -0.00030 2.60449 R4 3.95786 -0.00758 0.00000 -0.05101 -0.05130 3.90656 R5 3.74150 0.02737 0.00000 0.12375 0.12333 3.86483 R6 4.23018 0.01308 0.00000 0.07148 0.07176 4.30193 R7 2.03419 0.00004 0.00000 -0.00036 -0.00036 2.03383 R8 2.60431 -0.00487 0.00000 0.00006 0.00004 2.60435 R9 4.32842 0.01168 0.00000 0.08009 0.08058 4.40900 R10 4.30084 0.01292 0.00000 0.08362 0.08411 4.38495 R11 2.01212 -0.00125 0.00000 0.00045 0.00033 2.01245 R12 2.02622 0.00005 0.00000 0.00054 0.00054 2.02676 R13 3.95340 -0.00837 0.00000 -0.05078 -0.05107 3.90233 R14 3.73576 0.02756 0.00000 0.12338 0.12295 3.85871 R15 4.23108 0.01339 0.00000 0.07128 0.07157 4.30265 R16 2.02625 0.00032 0.00000 0.00027 0.00027 2.02652 R17 1.99860 -0.00036 0.00000 0.00047 0.00060 1.99920 R18 2.60993 -0.00319 0.00000 -0.00029 -0.00050 2.60943 R19 2.03172 -0.00004 0.00000 -0.00057 -0.00057 2.03115 R20 2.60955 -0.00277 0.00000 0.00004 -0.00018 2.60937 R21 1.99807 -0.00009 0.00000 0.00054 0.00068 1.99875 R22 2.02645 0.00020 0.00000 0.00019 0.00019 2.02665 A1 2.04172 -0.00094 0.00000 -0.00325 -0.00398 2.03774 A2 2.11732 -0.00086 0.00000 -0.00196 -0.00267 2.11464 A3 2.11041 0.00008 0.00000 -0.00562 -0.00627 2.10414 A4 2.06947 0.00139 0.00000 0.00391 0.00366 2.07313 A5 2.14039 -0.00327 0.00000 -0.01114 -0.01133 2.12905 A6 2.06926 0.00141 0.00000 0.00386 0.00361 2.07288 A7 2.11113 0.00002 0.00000 -0.00566 -0.00633 2.10480 A8 2.11724 -0.00081 0.00000 -0.00198 -0.00271 2.11453 A9 2.04148 -0.00089 0.00000 -0.00316 -0.00391 2.03757 A10 2.04731 0.00097 0.00000 -0.00222 -0.00274 2.04457 A11 2.12389 0.00092 0.00000 0.00118 0.00067 2.12456 A12 2.10321 -0.00257 0.00000 -0.00742 -0.00844 2.09478 A13 2.07728 0.00208 0.00000 0.00621 0.00627 2.08355 A14 2.12582 -0.00455 0.00000 -0.01496 -0.01573 2.11009 A15 2.07716 0.00211 0.00000 0.00601 0.00606 2.08322 A16 2.10174 -0.00282 0.00000 -0.00704 -0.00807 2.09367 A17 2.12456 0.00107 0.00000 0.00105 0.00053 2.12508 A18 2.04853 0.00112 0.00000 -0.00233 -0.00287 2.04566 D1 0.10289 0.00643 0.00000 0.04081 0.04062 0.14351 D2 -3.13698 0.00074 0.00000 0.00042 0.00046 -3.13652 D3 3.06183 -0.00499 0.00000 -0.03091 -0.03074 3.03109 D4 -0.17804 -0.01068 0.00000 -0.07131 -0.07089 -0.24893 D5 0.17553 0.01053 0.00000 0.07178 0.07136 0.24689 D6 3.13707 -0.00076 0.00000 -0.00084 -0.00088 3.13618 D7 -3.06433 0.00484 0.00000 0.03140 0.03121 -3.03312 D8 -0.10279 -0.00645 0.00000 -0.04123 -0.04103 -0.14382 D9 0.08471 0.00359 0.00000 0.04008 0.04003 0.12474 D10 -3.13973 -0.00144 0.00000 0.00153 0.00150 -3.13823 D11 3.08058 -0.00189 0.00000 -0.03001 -0.02995 3.05063 D12 -0.14387 -0.00692 0.00000 -0.06856 -0.06848 -0.21235 D13 0.13738 0.00644 0.00000 0.06865 0.06858 0.20596 D14 3.13676 0.00121 0.00000 -0.00199 -0.00195 3.13480 D15 -3.08706 0.00141 0.00000 0.03012 0.03007 -3.05699 D16 -0.08768 -0.00383 0.00000 -0.04052 -0.04046 -0.12815 Item Value Threshold Converged? Maximum Force 0.027565 0.000450 NO RMS Force 0.007209 0.000300 NO Maximum Displacement 0.134212 0.001800 NO RMS Displacement 0.038325 0.001200 NO Predicted change in Energy=-1.451696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051297 -1.753489 1.386075 2 1 0 -1.977174 -2.289793 1.314234 3 1 0 -1.017650 -0.945741 2.079473 4 6 0 0.109906 -2.259407 0.842763 5 1 0 0.052970 -3.139903 0.226470 6 6 0 1.310022 -1.587541 0.930239 7 1 0 1.427085 -0.772771 1.605923 8 1 0 2.206735 -1.996032 0.506771 9 6 0 -1.430799 -0.342590 -0.076425 10 1 0 -2.356151 0.089500 0.250742 11 1 0 -1.480853 -1.283501 -0.557466 12 6 0 -0.259106 0.387449 -0.106869 13 1 0 -0.243613 1.377390 0.311523 14 6 0 0.922192 -0.185125 -0.535072 15 1 0 0.908486 -1.126070 -1.017921 16 1 0 1.838707 0.370692 -0.570117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072395 0.000000 3 H 1.065077 1.820098 0.000000 4 C 1.378236 2.139887 2.127570 0.000000 5 H 2.118073 2.455077 3.064995 1.076259 0.000000 6 C 2.410634 3.383234 2.674080 1.378163 2.117852 7 H 2.674420 3.738372 2.496177 2.127783 3.065028 8 H 3.383309 4.271229 3.738070 2.139848 2.454733 9 C 2.067260 2.454396 2.276484 2.625427 3.180924 10 H 2.527495 2.633567 2.491498 3.456774 4.029081 11 H 2.045180 2.182251 2.698534 2.333142 2.532469 12 C 2.727648 3.484095 2.670744 2.836162 3.556785 13 H 3.407259 4.178384 3.020218 3.692354 4.527817 14 C 3.169422 4.031859 3.343258 2.619329 3.172729 15 H 3.164428 3.888474 3.651899 2.320415 2.517130 16 H 4.085457 5.018955 4.112432 3.449986 4.018419 6 7 8 9 10 6 C 0.000000 7 H 1.064943 0.000000 8 H 1.072514 1.819989 0.000000 9 C 3.174173 3.344077 4.038025 0.000000 10 H 4.088399 4.110098 5.023438 1.072389 0.000000 11 H 3.177215 3.660219 3.903667 1.057932 1.817822 12 C 2.727332 2.668896 3.483950 1.380850 2.148082 13 H 3.404028 3.014946 4.174003 2.125616 2.474908 14 C 2.065023 2.276863 2.452523 2.402440 3.382374 15 H 2.041939 2.697837 2.183339 2.640551 3.707421 16 H 2.522945 2.492406 2.626121 3.382628 4.283656 11 12 13 14 15 11 H 0.000000 12 C 2.118437 0.000000 13 H 3.060432 1.074837 0.000000 14 C 2.642264 1.380820 2.125389 0.000000 15 H 2.438390 2.117552 3.059749 1.057690 0.000000 16 H 3.708908 2.148418 2.475235 1.072455 1.818278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982609 1.226503 0.293468 2 1 0 -1.241300 2.161907 -0.162743 3 1 0 -0.639709 1.263134 1.301172 4 6 0 -1.352795 0.028017 -0.277609 5 1 0 -1.791487 0.035899 -1.260370 6 6 0 -1.034579 -1.183568 0.296964 7 1 0 -0.691736 -1.232500 1.304023 8 1 0 -1.333722 -2.108317 -0.156510 9 6 0 1.005964 1.180866 -0.269615 10 1 0 1.377564 2.112166 0.110662 11 1 0 0.448132 1.214438 -1.167900 12 6 0 1.436706 -0.031713 0.231245 13 1 0 2.073224 -0.048391 1.097179 14 6 0 0.949607 -1.220909 -0.273939 15 1 0 0.386210 -1.223165 -1.169086 16 1 0 1.279058 -2.170345 0.100484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6579743 4.0644948 2.4775247 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 233.3846217676 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) = -231.582740777 A.U. after 12 cycles Convg = 0.4079D-08 -V/T = 2.0005 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 0.004221758 0.012234415 -0.002571025 2 1 0.000544675 -0.001894029 0.003312581 3 1 0.002069026 -0.008355187 0.016023538 4 6 0.007934968 -0.023019621 0.036022485 5 1 -0.000289085 0.000834491 -0.001139246 6 6 -0.006144190 0.011944401 -0.000870221 7 1 0.005151609 -0.008080666 0.015596183 8 1 0.000930239 -0.001852477 0.003288149 9 6 0.003489892 -0.006678154 0.007884822 10 1 -0.000623205 0.000646858 -0.001450697 11 1 -0.012516674 0.011977343 -0.032431148 12 6 -0.004100758 0.006577252 -0.017194542 13 1 0.000355751 -0.000789666 0.001710080 14 6 0.001283506 -0.006952693 0.008687214 15 1 -0.002147913 0.012712206 -0.035124782 16 1 -0.000159600 0.000695526 -0.001743393 ------------------------------------------------------------------- Cartesian Forces: Max 0.036022485 RMS 0.011461780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021653763 RMS 0.005978500 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.11544 0.01456 0.01844 0.02237 0.02279 Eigenvalues --- 0.02380 0.02444 0.02739 0.03125 0.04055 Eigenvalues --- 0.04348 0.04709 0.05535 0.06529 0.10285 Eigenvalues --- 0.12050 0.12175 0.12277 0.12352 0.12472 Eigenvalues --- 0.12917 0.14412 0.15872 0.16098 0.16169 Eigenvalues --- 0.21550 0.22001 0.25231 0.38195 0.39084 Eigenvalues --- 0.39301 0.39511 0.40165 0.40218 0.40285 Eigenvalues --- 0.40319 0.40507 0.41593 0.47366 0.52044 Eigenvalues --- 0.58198 0.703941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57301 -0.56691 -0.18588 0.18563 -0.16923 R18 R5 R14 R10 R9 1 0.16787 0.14809 -0.14488 0.13549 -0.13149 RFO step: Lambda0=3.073881117D-07 Lambda=-3.33576300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03141385 RMS(Int)= 0.00098463 Iteration 2 RMS(Cart)= 0.00081400 RMS(Int)= 0.00042302 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00042302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02653 0.00026 0.00000 0.00100 0.00100 2.02753 R2 2.01270 -0.00030 0.00000 0.00225 0.00213 2.01483 R3 2.60449 -0.00287 0.00000 0.00181 0.00179 2.60628 R4 3.90656 -0.00564 0.00000 -0.04025 -0.04052 3.86604 R5 3.86483 0.02150 0.00000 0.11427 0.11387 3.97870 R6 4.30193 0.01058 0.00000 0.06172 0.06199 4.36392 R7 2.03383 -0.00002 0.00000 -0.00055 -0.00055 2.03329 R8 2.60435 -0.00270 0.00000 0.00195 0.00193 2.60628 R9 4.40900 0.01145 0.00000 0.09609 0.09653 4.50553 R10 4.38495 0.01241 0.00000 0.09972 0.10016 4.48511 R11 2.01245 -0.00029 0.00000 0.00235 0.00223 2.01468 R12 2.02676 0.00019 0.00000 0.00093 0.00093 2.02768 R13 3.90233 -0.00624 0.00000 -0.03977 -0.04004 3.86229 R14 3.85871 0.02165 0.00000 0.11382 0.11342 3.97212 R15 4.30265 0.01079 0.00000 0.06122 0.06150 4.36415 R16 2.02652 0.00036 0.00000 0.00059 0.00059 2.02711 R17 1.99920 0.00034 0.00000 0.00306 0.00318 2.00238 R18 2.60943 -0.00141 0.00000 0.00153 0.00134 2.61076 R19 2.03115 -0.00006 0.00000 -0.00050 -0.00050 2.03064 R20 2.60937 -0.00110 0.00000 0.00167 0.00148 2.61085 R21 1.99875 0.00053 0.00000 0.00313 0.00325 2.00200 R22 2.02665 0.00028 0.00000 0.00054 0.00054 2.02718 A1 2.03774 -0.00103 0.00000 -0.00483 -0.00563 2.03211 A2 2.11464 -0.00095 0.00000 -0.00438 -0.00514 2.10950 A3 2.10414 -0.00017 0.00000 -0.00641 -0.00710 2.09704 A4 2.07313 0.00086 0.00000 0.00214 0.00187 2.07500 A5 2.12905 -0.00234 0.00000 -0.00927 -0.00948 2.11957 A6 2.07288 0.00087 0.00000 0.00215 0.00188 2.07476 A7 2.10480 -0.00022 0.00000 -0.00654 -0.00724 2.09756 A8 2.11453 -0.00091 0.00000 -0.00439 -0.00517 2.10936 A9 2.03757 -0.00099 0.00000 -0.00475 -0.00557 2.03200 A10 2.04457 0.00066 0.00000 -0.00370 -0.00436 2.04021 A11 2.12456 0.00057 0.00000 -0.00159 -0.00222 2.12234 A12 2.09478 -0.00237 0.00000 -0.00814 -0.00922 2.08556 A13 2.08355 0.00157 0.00000 0.00374 0.00371 2.08726 A14 2.11009 -0.00368 0.00000 -0.01182 -0.01257 2.09752 A15 2.08322 0.00160 0.00000 0.00363 0.00360 2.08682 A16 2.09367 -0.00256 0.00000 -0.00786 -0.00895 2.08472 A17 2.12508 0.00068 0.00000 -0.00171 -0.00235 2.12273 A18 2.04566 0.00078 0.00000 -0.00381 -0.00448 2.04118 D1 0.14351 0.00574 0.00000 0.04191 0.04169 0.18519 D2 -3.13652 0.00072 0.00000 -0.00004 -0.00004 -3.13656 D3 3.03109 -0.00446 0.00000 -0.03188 -0.03169 2.99941 D4 -0.24893 -0.00948 0.00000 -0.07383 -0.07341 -0.32234 D5 0.24689 0.00940 0.00000 0.07436 0.07393 0.32082 D6 3.13618 -0.00075 0.00000 -0.00023 -0.00024 3.13595 D7 -3.03312 0.00438 0.00000 0.03242 0.03221 -3.00090 D8 -0.14382 -0.00578 0.00000 -0.04218 -0.04195 -0.18578 D9 0.12474 0.00388 0.00000 0.04273 0.04263 0.16737 D10 -3.13823 -0.00088 0.00000 0.00040 0.00034 -3.13790 D11 3.05063 -0.00234 0.00000 -0.03193 -0.03183 3.01879 D12 -0.21235 -0.00709 0.00000 -0.07425 -0.07413 -0.28648 D13 0.20596 0.00679 0.00000 0.07468 0.07456 0.28052 D14 3.13480 0.00071 0.00000 -0.00065 -0.00059 3.13422 D15 -3.05699 0.00203 0.00000 0.03237 0.03229 -3.02471 D16 -0.12815 -0.00405 0.00000 -0.04296 -0.04287 -0.17101 Item Value Threshold Converged? Maximum Force 0.021654 0.000450 NO RMS Force 0.005978 0.000300 NO Maximum Displacement 0.118695 0.001800 NO RMS Displacement 0.031467 0.001200 NO Predicted change in Energy=-1.187567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050177 -1.733594 1.387333 2 1 0 -1.973868 -2.276094 1.326900 3 1 0 -1.005145 -0.952307 2.111456 4 6 0 0.111504 -2.252916 0.855405 5 1 0 0.051663 -3.125790 0.229130 6 6 0 1.306470 -1.568510 0.931556 7 1 0 1.428840 -0.780867 1.639551 8 1 0 2.205760 -1.983727 0.518989 9 6 0 -1.426388 -0.358648 -0.080103 10 1 0 -2.354547 0.069767 0.244968 11 1 0 -1.481590 -1.268565 -0.620277 12 6 0 -0.258970 0.379603 -0.108728 13 1 0 -0.236490 1.354568 0.342537 14 6 0 0.919445 -0.200712 -0.536982 15 1 0 0.885306 -1.111818 -1.076496 16 1 0 1.837646 0.352676 -0.574896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072922 0.000000 3 H 1.066204 1.818341 0.000000 4 C 1.379184 2.138135 2.125125 0.000000 5 H 2.119834 2.455577 3.063335 1.075969 0.000000 6 C 2.405987 3.378992 2.667477 1.379186 2.119685 7 H 2.667739 3.729863 2.485231 2.125367 3.063424 8 H 3.379011 4.267024 3.729570 2.138117 2.455293 9 C 2.045820 2.440489 2.309287 2.613147 3.152354 10 H 2.501697 2.611237 2.519782 3.442223 4.000210 11 H 2.105437 2.246987 2.790947 2.384226 2.553750 12 C 2.707362 3.471978 2.694435 2.827890 3.535311 13 H 3.360124 4.143569 3.006922 3.660338 4.491047 14 C 3.151528 4.019020 3.359042 2.608265 3.145799 15 H 3.194238 3.912381 3.709756 2.373418 2.540808 16 H 4.067234 5.005486 4.123218 3.437213 3.991982 6 7 8 9 10 6 C 0.000000 7 H 1.066120 0.000000 8 H 1.073005 1.818278 0.000000 9 C 3.155271 3.359734 4.023965 0.000000 10 H 4.069202 4.120979 5.008825 1.072702 0.000000 11 H 3.204908 3.716891 3.925039 1.059615 1.817095 12 C 2.707017 2.692931 3.471923 1.381557 2.147683 13 H 3.357389 3.002609 4.140040 2.128284 2.479194 14 C 2.043836 2.309407 2.439021 2.395123 3.376926 15 H 2.101956 2.789600 2.247086 2.627546 3.693110 16 H 2.498500 2.521075 2.605930 3.377088 4.280969 11 12 13 14 15 11 H 0.000000 12 C 2.114933 0.000000 13 H 3.059103 1.074571 0.000000 14 C 2.629109 1.381603 2.128059 0.000000 15 H 2.415554 2.114303 3.058617 1.059412 0.000000 16 H 3.694294 2.147984 2.479418 1.072739 1.817497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971938 1.223056 0.289915 2 1 0 -1.236578 2.158713 -0.163599 3 1 0 -0.682970 1.257730 1.315628 4 6 0 -1.350082 0.026945 -0.283210 5 1 0 -1.763098 0.034194 -1.276727 6 6 0 -1.021438 -1.182420 0.292622 7 1 0 -0.732712 -1.227001 1.317933 8 1 0 -1.324937 -2.107393 -0.158656 9 6 0 0.995794 1.178109 -0.268108 10 1 0 1.359570 2.112561 0.112884 11 1 0 0.507331 1.201280 -1.208135 12 6 0 1.427556 -0.030009 0.244467 13 1 0 2.021556 -0.044656 1.139817 14 6 0 0.942720 -1.216424 -0.271462 15 1 0 0.449181 -1.213574 -1.208887 16 1 0 1.266987 -2.167398 0.104395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6582450 4.1022254 2.5027038 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 233.7102433175 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) = -231.594454691 A.U. after 12 cycles Convg = 0.4126D-08 -V/T = 2.0006 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 0.002758758 0.010014217 -0.003046065 2 1 0.000382773 -0.001516169 0.002821579 3 1 0.001286368 -0.006540934 0.012759799 4 6 0.007029155 -0.020136174 0.031500527 5 1 -0.000239595 0.000681599 -0.000943959 6 6 -0.004789959 0.009839885 -0.001792978 7 1 0.004422601 -0.006303686 0.012275188 8 1 0.000865042 -0.001468412 0.002761203 9 6 0.002769867 -0.006341464 0.007953428 10 1 -0.000645628 0.000647465 -0.001500246 11 1 -0.011144422 0.010141379 -0.026728129 12 6 -0.003551975 0.006598989 -0.014900324 13 1 0.000287849 -0.000672554 0.001401647 14 6 0.001744712 -0.006527075 0.008454100 15 1 -0.001057177 0.010897571 -0.029282057 16 1 -0.000118370 0.000685363 -0.001733714 ------------------------------------------------------------------- Cartesian Forces: Max 0.031500527 RMS 0.009748036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016411548 RMS 0.004797153 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.11532 0.01668 0.01843 0.02273 0.02300 Eigenvalues --- 0.02380 0.02479 0.02727 0.03039 0.04215 Eigenvalues --- 0.04342 0.04710 0.05509 0.06508 0.10389 Eigenvalues --- 0.12033 0.12143 0.12275 0.12352 0.12457 Eigenvalues --- 0.12796 0.14357 0.15816 0.16054 0.16151 Eigenvalues --- 0.21528 0.22008 0.25195 0.37761 0.39084 Eigenvalues --- 0.39298 0.39452 0.40159 0.40195 0.40282 Eigenvalues --- 0.40309 0.40459 0.41589 0.47361 0.52146 Eigenvalues --- 0.58197 0.702831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57336 -0.56658 -0.18587 0.18562 -0.16920 R18 R5 R14 R10 R9 1 0.16795 0.14714 -0.14479 0.13544 -0.13197 RFO step: Lambda0=4.017094166D-07 Lambda=-2.49063693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02736165 RMS(Int)= 0.00086224 Iteration 2 RMS(Cart)= 0.00069221 RMS(Int)= 0.00040749 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00040749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 0.00028 0.00000 0.00126 0.00126 2.02879 R2 2.01483 0.00019 0.00000 0.00333 0.00321 2.01805 R3 2.60628 -0.00144 0.00000 0.00334 0.00332 2.60960 R4 3.86604 -0.00407 0.00000 -0.03267 -0.03290 3.83314 R5 3.97870 0.01625 0.00000 0.10713 0.10677 4.08547 R6 4.36392 0.00806 0.00000 0.05047 0.05071 4.41463 R7 2.03329 0.00001 0.00000 -0.00048 -0.00048 2.03281 R8 2.60628 -0.00132 0.00000 0.00327 0.00325 2.60953 R9 4.50553 0.01072 0.00000 0.11222 0.11261 4.61814 R10 4.48511 0.01146 0.00000 0.11582 0.11620 4.60131 R11 2.01468 0.00017 0.00000 0.00338 0.00326 2.01793 R12 2.02768 0.00023 0.00000 0.00122 0.00122 2.02890 R13 3.86229 -0.00458 0.00000 -0.03167 -0.03190 3.83039 R14 3.97212 0.01641 0.00000 0.10707 0.10671 4.07883 R15 4.36415 0.00823 0.00000 0.05013 0.05038 4.41453 R16 2.02711 0.00036 0.00000 0.00094 0.00094 2.02806 R17 2.00238 0.00055 0.00000 0.00427 0.00438 2.00676 R18 2.61076 -0.00017 0.00000 0.00292 0.00276 2.61353 R19 2.03064 -0.00002 0.00000 -0.00025 -0.00025 2.03039 R20 2.61085 0.00004 0.00000 0.00286 0.00270 2.61355 R21 2.00200 0.00066 0.00000 0.00423 0.00435 2.00635 R22 2.02718 0.00031 0.00000 0.00091 0.00091 2.02809 A1 2.03211 -0.00111 0.00000 -0.00712 -0.00790 2.02421 A2 2.10950 -0.00094 0.00000 -0.00636 -0.00708 2.10243 A3 2.09704 -0.00025 0.00000 -0.00631 -0.00695 2.09009 A4 2.07500 0.00041 0.00000 0.00016 -0.00012 2.07489 A5 2.11957 -0.00149 0.00000 -0.00688 -0.00708 2.11249 A6 2.07476 0.00042 0.00000 0.00022 -0.00005 2.07470 A7 2.09756 -0.00029 0.00000 -0.00635 -0.00700 2.09056 A8 2.10936 -0.00091 0.00000 -0.00632 -0.00705 2.10231 A9 2.03200 -0.00109 0.00000 -0.00712 -0.00790 2.02410 A10 2.04021 0.00027 0.00000 -0.00619 -0.00688 2.03333 A11 2.12234 0.00021 0.00000 -0.00483 -0.00548 2.11686 A12 2.08556 -0.00194 0.00000 -0.00711 -0.00814 2.07741 A13 2.08726 0.00095 0.00000 0.00070 0.00062 2.08787 A14 2.09752 -0.00254 0.00000 -0.00768 -0.00837 2.08915 A15 2.08682 0.00098 0.00000 0.00071 0.00063 2.08745 A16 2.08472 -0.00207 0.00000 -0.00687 -0.00790 2.07682 A17 2.12273 0.00030 0.00000 -0.00490 -0.00555 2.11718 A18 2.04118 0.00035 0.00000 -0.00631 -0.00701 2.03418 D1 0.18519 0.00473 0.00000 0.04052 0.04029 0.22549 D2 -3.13656 0.00057 0.00000 -0.00130 -0.00132 -3.13788 D3 2.99941 -0.00368 0.00000 -0.03136 -0.03116 2.96825 D4 -0.32234 -0.00784 0.00000 -0.07318 -0.07277 -0.39511 D5 0.32082 0.00778 0.00000 0.07350 0.07308 0.39391 D6 3.13595 -0.00059 0.00000 0.00136 0.00139 3.13733 D7 -3.00090 0.00361 0.00000 0.03167 0.03147 -2.96944 D8 -0.18578 -0.00475 0.00000 -0.04046 -0.04023 -0.22601 D9 0.16737 0.00358 0.00000 0.04234 0.04222 0.20959 D10 -3.13790 -0.00055 0.00000 -0.00145 -0.00153 -3.13943 D11 3.01879 -0.00228 0.00000 -0.03198 -0.03186 2.98693 D12 -0.28648 -0.00641 0.00000 -0.07577 -0.07561 -0.36209 D13 0.28052 0.00619 0.00000 0.07622 0.07607 0.35659 D14 3.13422 0.00044 0.00000 0.00161 0.00170 3.13591 D15 -3.02471 0.00206 0.00000 0.03244 0.03233 -2.99238 D16 -0.17101 -0.00370 0.00000 -0.04216 -0.04204 -0.21306 Item Value Threshold Converged? Maximum Force 0.016412 0.000450 NO RMS Force 0.004797 0.000300 NO Maximum Displacement 0.106466 0.001800 NO RMS Displacement 0.027417 0.001200 NO Predicted change in Energy=-9.334131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050412 -1.717813 1.387807 2 1 0 -1.970025 -2.269668 1.339168 3 1 0 -0.999113 -0.959361 2.137833 4 6 0 0.114150 -2.251056 0.871628 5 1 0 0.052665 -3.120094 0.240629 6 6 0 1.304423 -1.553530 0.931684 7 1 0 1.434547 -0.788781 1.665521 8 1 0 2.205134 -1.978720 0.530870 9 6 0 -1.424077 -0.371749 -0.082884 10 1 0 -2.352672 0.058240 0.240509 11 1 0 -1.489765 -1.249740 -0.676616 12 6 0 -0.259574 0.373714 -0.113824 13 1 0 -0.230892 1.334251 0.366761 14 6 0 0.918511 -0.212985 -0.538879 15 1 0 0.870759 -1.092395 -1.131830 16 1 0 1.835802 0.342755 -0.578035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073591 0.000000 3 H 1.067905 1.815885 0.000000 4 C 1.380940 2.136055 2.123936 0.000000 5 H 2.121128 2.453832 3.061762 1.075717 0.000000 6 C 2.404222 3.376523 2.667229 1.380904 2.120984 7 H 2.667442 3.727015 2.484930 2.124137 3.061851 8 H 3.376536 4.262623 3.726745 2.136000 2.453589 9 C 2.028410 2.433596 2.336122 2.609412 3.136691 10 H 2.483251 2.602427 2.543122 3.437494 3.985906 11 H 2.161936 2.309608 2.871617 2.443816 2.592036 12 C 2.693475 3.467607 2.719185 2.828463 3.525595 13 H 3.321030 4.118056 2.997918 3.637082 4.465142 14 C 3.138994 4.012561 3.376262 2.605812 3.131869 15 H 3.229646 3.944852 3.768927 2.434911 2.581565 16 H 4.054714 4.998474 4.136205 3.434161 3.980089 6 7 8 9 10 6 C 0.000000 7 H 1.067844 0.000000 8 H 1.073648 1.815818 0.000000 9 C 3.141762 3.376768 4.016246 0.000000 10 H 4.055843 4.134141 5.000711 1.073201 0.000000 11 H 3.238271 3.774876 3.954961 1.061933 1.815638 12 C 2.693222 2.717997 3.467617 1.383018 2.146190 13 H 3.318977 2.994616 4.115450 2.129860 2.479131 14 C 2.026955 2.336067 2.432609 2.391831 3.373669 15 H 2.158425 2.869705 2.308831 2.624098 3.687516 16 H 2.481433 2.544586 2.599100 3.373796 4.277181 11 12 13 14 15 11 H 0.000000 12 C 2.113222 0.000000 13 H 3.057843 1.074437 0.000000 14 C 2.625571 1.383030 2.129612 0.000000 15 H 2.409159 2.112691 3.057453 1.061713 0.000000 16 H 3.688516 2.146404 2.479300 1.073221 1.815944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966357 1.218838 0.285206 2 1 0 -1.243009 2.152593 -0.166637 3 1 0 -0.724176 1.255728 1.324633 4 6 0 -1.353403 0.022749 -0.286250 5 1 0 -1.747823 0.028642 -1.287032 6 6 0 -1.007899 -1.185025 0.287166 7 1 0 -0.765965 -1.228850 1.326318 8 1 0 -1.317154 -2.109384 -0.162992 9 6 0 0.985439 1.179653 -0.265618 10 1 0 1.343423 2.115412 0.119041 11 1 0 0.565084 1.197815 -1.240643 12 6 0 1.422495 -0.025045 0.254404 13 1 0 1.976821 -0.036427 1.174734 14 6 0 0.941349 -1.211770 -0.268046 15 1 0 0.516248 -1.210849 -1.240939 16 1 0 1.266804 -2.161077 0.112348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6537331 4.1209178 2.5158773 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 233.7595205309 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) = -231.603703276 A.U. after 12 cycles Convg = 0.2709D-08 -V/T = 2.0008 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 0.001944297 0.007447158 -0.002762843 2 1 0.000223916 -0.001045812 0.002190219 3 1 0.000634303 -0.004837350 0.009410427 4 6 0.005871175 -0.016409784 0.026106516 5 1 -0.000182342 0.000469108 -0.000734526 6 6 -0.003650755 0.007275669 -0.001755234 7 1 0.003549901 -0.004633137 0.008935008 8 1 0.000724173 -0.000995315 0.002105808 9 6 0.002147553 -0.005362836 0.006893253 10 1 -0.000590865 0.000524456 -0.001297222 11 1 -0.009527400 0.008257190 -0.020859950 12 6 -0.002810034 0.005732187 -0.011830304 13 1 0.000217096 -0.000496225 0.001081821 14 6 0.001607179 -0.005434039 0.007186537 15 1 -0.000113354 0.008964338 -0.023204564 16 1 -0.000044842 0.000544393 -0.001464946 ------------------------------------------------------------------- Cartesian Forces: Max 0.026106516 RMS 0.007806181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011890372 RMS 0.003680501 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.11517 0.01747 0.01842 0.02267 0.02328 Eigenvalues --- 0.02380 0.02545 0.02713 0.02930 0.04320 Eigenvalues --- 0.04364 0.04719 0.05476 0.06478 0.10401 Eigenvalues --- 0.11998 0.12096 0.12267 0.12346 0.12437 Eigenvalues --- 0.12667 0.14287 0.15743 0.16000 0.16125 Eigenvalues --- 0.21510 0.22022 0.25145 0.37354 0.39085 Eigenvalues --- 0.39296 0.39416 0.40132 0.40172 0.40279 Eigenvalues --- 0.40301 0.40421 0.41583 0.47355 0.52207 Eigenvalues --- 0.58197 0.701131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57359 -0.56650 -0.18583 0.18558 -0.16920 R18 R5 R14 R10 R9 1 0.16802 0.14578 -0.14373 0.13553 -0.13245 RFO step: Lambda0=2.414634905D-07 Lambda=-1.74652274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02537143 RMS(Int)= 0.00075627 Iteration 2 RMS(Cart)= 0.00061952 RMS(Int)= 0.00035599 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00035599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 0.00025 0.00000 0.00141 0.00141 2.03020 R2 2.01805 0.00037 0.00000 0.00389 0.00378 2.02183 R3 2.60960 -0.00063 0.00000 0.00426 0.00424 2.61384 R4 3.83314 -0.00275 0.00000 -0.02456 -0.02476 3.80838 R5 4.08547 0.01173 0.00000 0.10163 0.10131 4.18678 R6 4.41463 0.00570 0.00000 0.03833 0.03855 4.45318 R7 2.03281 0.00006 0.00000 -0.00030 -0.00030 2.03251 R8 2.60953 -0.00055 0.00000 0.00414 0.00412 2.61365 R9 4.61814 0.00949 0.00000 0.12808 0.12841 4.74656 R10 4.60131 0.01002 0.00000 0.13136 0.13170 4.73301 R11 2.01793 0.00035 0.00000 0.00393 0.00381 2.02175 R12 2.02890 0.00022 0.00000 0.00136 0.00136 2.03026 R13 3.83039 -0.00310 0.00000 -0.02349 -0.02369 3.80670 R14 4.07883 0.01189 0.00000 0.10234 0.10202 4.18086 R15 4.41453 0.00583 0.00000 0.03829 0.03851 4.45303 R16 2.02806 0.00033 0.00000 0.00125 0.00125 2.02930 R17 2.00676 0.00058 0.00000 0.00505 0.00515 2.01191 R18 2.61353 0.00055 0.00000 0.00364 0.00351 2.61704 R19 2.03039 0.00005 0.00000 0.00008 0.00008 2.03047 R20 2.61355 0.00067 0.00000 0.00351 0.00338 2.61693 R21 2.00635 0.00067 0.00000 0.00505 0.00515 2.01149 R22 2.02809 0.00030 0.00000 0.00122 0.00122 2.02931 A1 2.02421 -0.00110 0.00000 -0.00929 -0.00995 2.01426 A2 2.10243 -0.00078 0.00000 -0.00725 -0.00785 2.09457 A3 2.09009 -0.00024 0.00000 -0.00570 -0.00622 2.08387 A4 2.07489 0.00015 0.00000 -0.00147 -0.00173 2.07316 A5 2.11249 -0.00093 0.00000 -0.00498 -0.00516 2.10733 A6 2.07470 0.00015 0.00000 -0.00138 -0.00164 2.07306 A7 2.09056 -0.00028 0.00000 -0.00576 -0.00628 2.08428 A8 2.10231 -0.00076 0.00000 -0.00713 -0.00773 2.09457 A9 2.02410 -0.00108 0.00000 -0.00927 -0.00994 2.01416 A10 2.03333 -0.00008 0.00000 -0.00911 -0.00975 2.02358 A11 2.11686 -0.00004 0.00000 -0.00752 -0.00810 2.10876 A12 2.07741 -0.00141 0.00000 -0.00501 -0.00591 2.07151 A13 2.08787 0.00043 0.00000 -0.00213 -0.00225 2.08562 A14 2.08915 -0.00152 0.00000 -0.00381 -0.00443 2.08472 A15 2.08745 0.00047 0.00000 -0.00203 -0.00215 2.08530 A16 2.07682 -0.00149 0.00000 -0.00474 -0.00564 2.07118 A17 2.11718 0.00003 0.00000 -0.00748 -0.00806 2.10912 A18 2.03418 -0.00003 0.00000 -0.00930 -0.00994 2.02424 D1 0.22549 0.00357 0.00000 0.03653 0.03631 0.26179 D2 -3.13788 0.00031 0.00000 -0.00419 -0.00422 3.14108 D3 2.96825 -0.00278 0.00000 -0.02935 -0.02916 2.93909 D4 -0.39511 -0.00604 0.00000 -0.07007 -0.06969 -0.46481 D5 0.39391 0.00599 0.00000 0.07035 0.06997 0.46387 D6 3.13733 -0.00032 0.00000 0.00456 0.00459 -3.14127 D7 -2.96944 0.00274 0.00000 0.02962 0.02943 -2.94000 D8 -0.22601 -0.00357 0.00000 -0.03617 -0.03595 -0.26196 D9 0.20959 0.00293 0.00000 0.03933 0.03920 0.24879 D10 -3.13943 -0.00039 0.00000 -0.00451 -0.00460 3.13915 D11 2.98693 -0.00192 0.00000 -0.03081 -0.03069 2.95624 D12 -0.36209 -0.00524 0.00000 -0.07466 -0.07449 -0.43658 D13 0.35659 0.00510 0.00000 0.07544 0.07528 0.43187 D14 3.13591 0.00034 0.00000 0.00526 0.00535 3.14126 D15 -2.99238 0.00177 0.00000 0.03159 0.03147 -2.96091 D16 -0.21306 -0.00299 0.00000 -0.03859 -0.03846 -0.25151 Item Value Threshold Converged? Maximum Force 0.011890 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.100830 0.001800 NO RMS Displacement 0.025453 0.001200 NO Predicted change in Energy=-6.942490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051480 -1.705988 1.387559 2 1 0 -1.966075 -2.268421 1.350394 3 1 0 -0.999094 -0.965184 2.157728 4 6 0 0.117866 -2.253259 0.891255 5 1 0 0.056054 -3.122439 0.260751 6 6 0 1.303631 -1.542409 0.930893 7 1 0 1.443330 -0.794889 1.683422 8 1 0 2.204993 -1.978759 0.541772 9 6 0 -1.423810 -0.382222 -0.085698 10 1 0 -2.350284 0.053273 0.238599 11 1 0 -1.506029 -1.227727 -0.727458 12 6 0 -0.260752 0.368723 -0.121162 13 1 0 -0.226165 1.314827 0.386969 14 6 0 0.918825 -0.222590 -0.541481 15 1 0 0.864883 -1.068614 -1.185186 16 1 0 1.833566 0.338747 -0.578014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074335 0.000000 3 H 1.069904 1.812531 0.000000 4 C 1.383183 2.133975 2.123839 0.000000 5 H 2.121948 2.450648 3.060328 1.075560 0.000000 6 C 2.404548 3.375508 2.672238 1.383082 2.121799 7 H 2.672399 3.729109 2.493873 2.123965 3.060395 8 H 3.375555 4.258589 3.728916 2.133913 2.450492 9 C 2.015310 2.431904 2.356521 2.613806 3.133498 10 H 2.470223 2.602684 2.558520 3.440613 3.984482 11 H 2.215547 2.368999 2.941125 2.511770 2.646998 12 C 2.684384 3.468159 2.741860 2.836041 3.526249 13 H 3.287499 4.098187 2.988554 3.619931 4.448023 14 C 3.131097 4.010893 3.393463 2.611108 3.130027 15 H 3.270736 3.985351 3.828862 2.504601 2.638775 16 H 4.045728 4.995333 4.148311 3.438150 3.980312 6 7 8 9 10 6 C 0.000000 7 H 1.069861 0.000000 8 H 1.074368 1.812468 0.000000 9 C 3.133437 3.394197 4.013833 0.000000 10 H 4.046798 4.147096 4.997160 1.073862 0.000000 11 H 3.277704 3.833851 3.993329 1.064657 1.813006 12 C 2.684500 2.741243 3.468436 1.384876 2.143614 13 H 3.286325 2.986454 4.096608 2.130198 2.474957 14 C 2.014419 2.356443 2.431418 2.391895 3.372195 15 H 2.212413 2.939123 2.367835 2.630233 3.690948 16 H 2.469085 2.559592 2.600522 3.372339 4.272348 11 12 13 14 15 11 H 0.000000 12 C 2.113519 0.000000 13 H 3.056890 1.074479 0.000000 14 C 2.631503 1.384818 2.129947 0.000000 15 H 2.419929 2.113088 3.056608 1.064436 0.000000 16 H 3.691757 2.143778 2.475160 1.073865 1.813194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960945 1.217095 0.279582 2 1 0 -1.249831 2.148454 -0.171319 3 1 0 -0.756286 1.259043 1.328891 4 6 0 -1.362078 0.020554 -0.286613 5 1 0 -1.745266 0.025902 -1.291584 6 6 0 -0.998346 -1.187162 0.280871 7 1 0 -0.794159 -1.234542 1.329998 8 1 0 -1.316198 -2.109617 -0.168922 9 6 0 0.979666 1.181437 -0.262850 10 1 0 1.335179 2.115621 0.129694 11 1 0 0.625688 1.202573 -1.266715 12 6 0 1.420153 -0.022246 0.261554 13 1 0 1.936354 -0.031506 1.203868 14 6 0 0.940700 -1.210139 -0.264522 15 1 0 0.582349 -1.216968 -1.266800 16 1 0 1.267268 -2.156185 0.124757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6452014 4.1233177 2.5187239 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 233.5799505933 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) = -231.610609795 A.U. after 12 cycles Convg = 0.2466D-08 -V/T = 2.0010 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 0.001449973 0.004923872 -0.001867538 2 1 0.000095206 -0.000588388 0.001481007 3 1 0.000199975 -0.003329067 0.006260354 4 6 0.004500576 -0.012119787 0.019994351 5 1 -0.000119165 0.000237319 -0.000507686 6 6 -0.002602404 0.004755180 -0.001058114 7 1 0.002576161 -0.003167668 0.005856943 8 1 0.000524059 -0.000544007 0.001390115 9 6 0.001459193 -0.004017333 0.005118570 10 1 -0.000470557 0.000339393 -0.000926619 11 1 -0.007603296 0.006316084 -0.015163635 12 6 -0.001956434 0.004193341 -0.008352869 13 1 0.000145288 -0.000298486 0.000746705 14 6 0.001285413 -0.003991148 0.005234538 15 1 0.000493812 0.006926571 -0.017152038 16 1 0.000022201 0.000364124 -0.001054086 ------------------------------------------------------------------- Cartesian Forces: Max 0.019994351 RMS 0.005751300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008176210 RMS 0.002650304 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.11499 0.01762 0.01841 0.02260 0.02328 Eigenvalues --- 0.02380 0.02605 0.02695 0.02835 0.04317 Eigenvalues --- 0.04421 0.04740 0.05438 0.06442 0.10356 Eigenvalues --- 0.11933 0.12045 0.12247 0.12337 0.12411 Eigenvalues --- 0.12548 0.14209 0.15658 0.15939 0.16104 Eigenvalues --- 0.21503 0.22041 0.25082 0.37019 0.39084 Eigenvalues --- 0.39295 0.39393 0.40077 0.40166 0.40275 Eigenvalues --- 0.40295 0.40399 0.41576 0.47349 0.52221 Eigenvalues --- 0.58194 0.698771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57378 -0.56663 -0.18575 0.18550 -0.16919 R18 R5 R14 R10 R9 1 0.16809 0.14380 -0.14165 0.13582 -0.13278 RFO step: Lambda0=6.917999893D-08 Lambda=-1.10445785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.02557248 RMS(Int)= 0.00068833 Iteration 2 RMS(Cart)= 0.00061598 RMS(Int)= 0.00027518 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 0.00018 0.00000 0.00142 0.00142 2.03162 R2 2.02183 0.00028 0.00000 0.00378 0.00368 2.02551 R3 2.61384 -0.00025 0.00000 0.00463 0.00461 2.61844 R4 3.80838 -0.00177 0.00000 -0.01714 -0.01730 3.79109 R5 4.18678 0.00802 0.00000 0.09906 0.09880 4.28558 R6 4.45318 0.00369 0.00000 0.02624 0.02642 4.47960 R7 2.03251 0.00011 0.00000 -0.00003 -0.00003 2.03248 R8 2.61365 -0.00024 0.00000 0.00461 0.00459 2.61824 R9 4.74656 0.00772 0.00000 0.14218 0.14245 4.88901 R10 4.73301 0.00816 0.00000 0.14541 0.14567 4.87868 R11 2.02175 0.00024 0.00000 0.00374 0.00364 2.02539 R12 2.03026 0.00016 0.00000 0.00138 0.00138 2.03164 R13 3.80670 -0.00204 0.00000 -0.01645 -0.01661 3.79009 R14 4.18086 0.00818 0.00000 0.10048 0.10022 4.28107 R15 4.45303 0.00382 0.00000 0.02684 0.02702 4.48005 R16 2.02930 0.00026 0.00000 0.00146 0.00146 2.03077 R17 2.01191 0.00046 0.00000 0.00528 0.00535 2.01726 R18 2.61704 0.00088 0.00000 0.00386 0.00376 2.62080 R19 2.03047 0.00009 0.00000 0.00045 0.00045 2.03092 R20 2.61693 0.00091 0.00000 0.00380 0.00370 2.62063 R21 2.01149 0.00052 0.00000 0.00515 0.00523 2.01672 R22 2.02931 0.00025 0.00000 0.00144 0.00144 2.03076 A1 2.01426 -0.00094 0.00000 -0.01055 -0.01104 2.00322 A2 2.09457 -0.00054 0.00000 -0.00709 -0.00752 2.08706 A3 2.08387 -0.00019 0.00000 -0.00445 -0.00480 2.07906 A4 2.07316 0.00000 0.00000 -0.00275 -0.00298 2.07018 A5 2.10733 -0.00054 0.00000 -0.00307 -0.00322 2.10411 A6 2.07306 0.00000 0.00000 -0.00274 -0.00296 2.07010 A7 2.08428 -0.00020 0.00000 -0.00439 -0.00474 2.07954 A8 2.09457 -0.00052 0.00000 -0.00708 -0.00750 2.08707 A9 2.01416 -0.00092 0.00000 -0.01061 -0.01110 2.00306 A10 2.02358 -0.00030 0.00000 -0.01158 -0.01209 2.01149 A11 2.10876 -0.00015 0.00000 -0.00942 -0.00987 2.09889 A12 2.07151 -0.00086 0.00000 -0.00206 -0.00276 2.06875 A13 2.08562 0.00001 0.00000 -0.00478 -0.00490 2.08072 A14 2.08472 -0.00056 0.00000 0.00046 -0.00005 2.08467 A15 2.08530 0.00002 0.00000 -0.00475 -0.00488 2.08042 A16 2.07118 -0.00093 0.00000 -0.00173 -0.00242 2.06876 A17 2.10912 -0.00009 0.00000 -0.00946 -0.00991 2.09921 A18 2.02424 -0.00025 0.00000 -0.01176 -0.01227 2.01197 D1 0.26179 0.00237 0.00000 0.02962 0.02944 0.29123 D2 3.14108 0.00006 0.00000 -0.00793 -0.00795 3.13313 D3 2.93909 -0.00189 0.00000 -0.02644 -0.02629 2.91280 D4 -0.46481 -0.00421 0.00000 -0.06398 -0.06368 -0.52848 D5 0.46387 0.00415 0.00000 0.06422 0.06391 0.52779 D6 -3.14127 -0.00005 0.00000 0.00808 0.00811 -3.13316 D7 -2.94000 0.00183 0.00000 0.02667 0.02652 -2.91348 D8 -0.26196 -0.00236 0.00000 -0.02946 -0.02929 -0.29125 D9 0.24879 0.00205 0.00000 0.03313 0.03300 0.28179 D10 3.13915 -0.00032 0.00000 -0.00818 -0.00826 3.13090 D11 2.95624 -0.00142 0.00000 -0.02948 -0.02937 2.92687 D12 -0.43658 -0.00379 0.00000 -0.07078 -0.07063 -0.50721 D13 0.43187 0.00364 0.00000 0.07152 0.07138 0.50324 D14 3.14126 0.00028 0.00000 0.00891 0.00899 -3.13294 D15 -2.96091 0.00127 0.00000 0.03023 0.03012 -2.93079 D16 -0.25151 -0.00209 0.00000 -0.03239 -0.03227 -0.28378 Item Value Threshold Converged? Maximum Force 0.008176 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.100152 0.001800 NO RMS Displacement 0.025707 0.001200 NO Predicted change in Energy=-4.746894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053434 -1.697645 1.386961 2 1 0 -1.962724 -2.270589 1.359847 3 1 0 -1.005158 -0.968513 2.171119 4 6 0 0.122246 -2.257657 0.913562 5 1 0 0.061673 -3.130788 0.288449 6 6 0 1.303609 -1.533942 0.929653 7 1 0 1.454134 -0.797201 1.693385 8 1 0 2.205115 -1.981088 0.551256 9 6 0 -1.425402 -0.391074 -0.089242 10 1 0 -2.346756 0.052668 0.240976 11 1 0 -1.530833 -1.203039 -0.774175 12 6 0 -0.261746 0.362388 -0.129182 13 1 0 -0.220892 1.293260 0.406382 14 6 0 0.920447 -0.230778 -0.545980 15 1 0 0.867657 -1.041326 -1.238185 16 1 0 1.831524 0.338391 -0.574487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075085 0.000000 3 H 1.071853 1.808452 0.000000 4 C 1.385620 2.132237 2.124708 0.000000 5 H 2.122284 2.446634 3.059086 1.075543 0.000000 6 C 2.406570 3.375892 2.681670 1.385511 2.122138 7 H 2.681901 3.735911 2.511113 2.124849 3.059154 8 H 3.375927 4.255409 3.735655 2.132159 2.446472 9 C 2.006156 2.433341 2.370500 2.623921 3.140075 10 H 2.459586 2.607083 2.562840 3.447600 3.992140 11 H 2.267830 2.424921 3.001015 2.587151 2.716885 12 C 2.677536 3.470317 2.759591 2.845945 3.532888 13 H 3.255791 4.079717 2.974052 3.603330 4.434631 14 C 3.127965 4.013188 3.410987 2.622142 3.137487 15 H 3.318544 4.033846 3.890513 2.581688 2.710365 16 H 4.039270 4.994471 4.158499 3.446068 3.989015 6 7 8 9 10 6 C 0.000000 7 H 1.071789 0.000000 8 H 1.075099 1.808320 0.000000 9 C 3.129184 3.410926 4.014851 0.000000 10 H 4.039402 4.156745 4.995194 1.074637 0.000000 11 H 3.323641 3.894045 4.039732 1.067490 1.809160 12 C 2.677226 2.758739 3.469911 1.386865 2.140142 13 H 3.254379 2.971887 4.077726 2.129194 2.466925 14 C 2.005628 2.370741 2.432671 2.395268 3.372573 15 H 2.265446 2.999609 2.423643 2.645943 3.703672 16 H 2.459016 2.564222 2.605158 3.372706 4.266689 11 12 13 14 15 11 H 0.000000 12 C 2.115929 0.000000 13 H 3.056332 1.074719 0.000000 14 C 2.646911 1.386775 2.128929 0.000000 15 H 2.448308 2.115621 3.056113 1.067203 0.000000 16 H 3.704231 2.140246 2.467041 1.074629 1.809186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963730 1.211437 0.272885 2 1 0 -1.269242 2.138194 -0.178327 3 1 0 -0.787312 1.262652 1.328878 4 6 0 -1.374010 0.011197 -0.284822 5 1 0 -1.752568 0.013772 -1.291539 6 6 0 -0.983965 -1.195048 0.274178 7 1 0 -0.807690 -1.248379 1.330026 8 1 0 -1.305018 -2.117064 -0.175986 9 6 0 0.970180 1.189809 -0.260205 10 1 0 1.317534 2.122097 0.146032 11 1 0 0.681853 1.220023 -1.287575 12 6 0 1.417807 -0.012264 0.267095 13 1 0 1.895380 -0.017326 1.229861 14 6 0 0.948721 -1.205362 -0.261697 15 1 0 0.656515 -1.228154 -1.287864 16 1 0 1.280530 -2.144430 0.141891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6314837 4.1169710 2.5146142 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 233.2531928080 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) = -231.615357468 A.U. after 12 cycles Convg = 0.2823D-08 -V/T = 2.0012 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 0.001136026 0.002643260 -0.000779899 2 1 0.000035540 -0.000241236 0.000789772 3 1 0.000017973 -0.002035011 0.003548181 4 6 0.003071897 -0.007920932 0.013672397 5 1 -0.000057887 0.000044133 -0.000266773 6 6 -0.001595123 0.002448897 -0.000241003 7 1 0.001549620 -0.001904030 0.003293157 8 1 0.000288246 -0.000233892 0.000745922 9 6 0.000764474 -0.002313625 0.003170333 10 1 -0.000297825 0.000188780 -0.000542038 11 1 -0.005368218 0.004241374 -0.009891306 12 6 -0.001209084 0.002554053 -0.005162005 13 1 0.000071898 -0.000118137 0.000412321 14 6 0.000888266 -0.002204874 0.003281024 15 1 0.000663785 0.004644400 -0.011415530 16 1 0.000040413 0.000206839 -0.000614552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013672397 RMS 0.003754688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005856316 RMS 0.001706936 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.11481 0.01734 0.01840 0.02252 0.02306 Eigenvalues --- 0.02377 0.02585 0.02679 0.02800 0.04309 Eigenvalues --- 0.04440 0.04757 0.05398 0.06404 0.10318 Eigenvalues --- 0.11833 0.11997 0.12216 0.12324 0.12374 Eigenvalues --- 0.12461 0.14127 0.15569 0.15874 0.16086 Eigenvalues --- 0.21490 0.22054 0.25008 0.36766 0.39084 Eigenvalues --- 0.39294 0.39376 0.40024 0.40164 0.40272 Eigenvalues --- 0.40293 0.40389 0.41568 0.47343 0.52207 Eigenvalues --- 0.58178 0.695611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57397 -0.56692 -0.18561 0.18537 -0.16920 R18 R5 R14 R10 R9 1 0.16814 0.14120 -0.13832 0.13664 -0.13254 RFO step: Lambda0=2.235242096D-09 Lambda=-5.79625470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.02653018 RMS(Int)= 0.00060876 Iteration 2 RMS(Cart)= 0.00059537 RMS(Int)= 0.00018680 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 0.00008 0.00000 0.00123 0.00123 2.03285 R2 2.02551 0.00010 0.00000 0.00332 0.00326 2.02877 R3 2.61844 -0.00022 0.00000 0.00441 0.00439 2.62283 R4 3.79109 -0.00077 0.00000 -0.00247 -0.00257 3.78851 R5 4.28558 0.00489 0.00000 0.09723 0.09705 4.38263 R6 4.47960 0.00207 0.00000 0.01706 0.01717 4.49677 R7 2.03248 0.00012 0.00000 0.00015 0.00015 2.03263 R8 2.61824 -0.00018 0.00000 0.00462 0.00459 2.62283 R9 4.88901 0.00565 0.00000 0.15462 0.15480 5.04381 R10 4.87868 0.00586 0.00000 0.15808 0.15827 5.03695 R11 2.02539 0.00014 0.00000 0.00355 0.00348 2.02887 R12 2.03164 0.00008 0.00000 0.00120 0.00120 2.03284 R13 3.79009 -0.00078 0.00000 -0.00291 -0.00302 3.78707 R14 4.28107 0.00496 0.00000 0.09842 0.09823 4.37930 R15 4.48005 0.00207 0.00000 0.01591 0.01604 4.49609 R16 2.03077 0.00017 0.00000 0.00150 0.00150 2.03227 R17 2.01726 0.00040 0.00000 0.00589 0.00593 2.02320 R18 2.62080 0.00078 0.00000 0.00335 0.00328 2.62407 R19 2.03092 0.00011 0.00000 0.00078 0.00078 2.03171 R20 2.62063 0.00083 0.00000 0.00350 0.00343 2.62406 R21 2.01672 0.00055 0.00000 0.00638 0.00644 2.02316 R22 2.03076 0.00016 0.00000 0.00145 0.00145 2.03220 A1 2.00322 -0.00061 0.00000 -0.00996 -0.01025 1.99297 A2 2.08706 -0.00030 0.00000 -0.00599 -0.00624 2.08082 A3 2.07906 -0.00015 0.00000 -0.00309 -0.00329 2.07578 A4 2.07018 0.00002 0.00000 -0.00337 -0.00354 2.06664 A5 2.10411 -0.00043 0.00000 -0.00191 -0.00202 2.10209 A6 2.07010 0.00002 0.00000 -0.00331 -0.00349 2.06661 A7 2.07954 -0.00020 0.00000 -0.00373 -0.00393 2.07561 A8 2.08707 -0.00029 0.00000 -0.00601 -0.00627 2.08080 A9 2.00306 -0.00058 0.00000 -0.00971 -0.01001 1.99306 A10 2.01149 -0.00028 0.00000 -0.01265 -0.01300 1.99849 A11 2.09889 -0.00014 0.00000 -0.01030 -0.01060 2.08829 A12 2.06875 -0.00048 0.00000 0.00096 0.00050 2.06925 A13 2.08072 -0.00020 0.00000 -0.00697 -0.00708 2.07364 A14 2.08467 0.00000 0.00000 0.00428 0.00392 2.08858 A15 2.08042 -0.00017 0.00000 -0.00674 -0.00685 2.07357 A16 2.06876 -0.00054 0.00000 0.00056 0.00007 2.06883 A17 2.09921 -0.00011 0.00000 -0.01026 -0.01058 2.08863 A18 2.01197 -0.00026 0.00000 -0.01288 -0.01325 1.99871 D1 0.29123 0.00132 0.00000 0.02055 0.02043 0.31166 D2 3.13313 -0.00014 0.00000 -0.01236 -0.01236 3.12077 D3 2.91280 -0.00110 0.00000 -0.02260 -0.02251 2.89029 D4 -0.52848 -0.00256 0.00000 -0.05551 -0.05531 -0.58379 D5 0.52779 0.00257 0.00000 0.05641 0.05619 0.58398 D6 -3.13316 0.00013 0.00000 0.01241 0.01242 -3.12074 D7 -2.91348 0.00111 0.00000 0.02349 0.02338 -2.89010 D8 -0.29125 -0.00134 0.00000 -0.02051 -0.02038 -0.31163 D9 0.28179 0.00122 0.00000 0.02499 0.02490 0.30669 D10 3.13090 -0.00024 0.00000 -0.01208 -0.01214 3.11876 D11 2.92687 -0.00087 0.00000 -0.02736 -0.02727 2.89960 D12 -0.50721 -0.00233 0.00000 -0.06443 -0.06431 -0.57152 D13 0.50324 0.00235 0.00000 0.06695 0.06684 0.57008 D14 -3.13294 0.00024 0.00000 0.01302 0.01309 -3.11985 D15 -2.93079 0.00088 0.00000 0.02984 0.02976 -2.90103 D16 -0.28378 -0.00123 0.00000 -0.02409 -0.02399 -0.30777 Item Value Threshold Converged? Maximum Force 0.005856 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.095977 0.001800 NO RMS Displacement 0.026674 0.001200 NO Predicted change in Energy=-2.778146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054609 -1.693878 1.386713 2 1 0 -1.959530 -2.275245 1.368414 3 1 0 -1.013657 -0.968540 2.177141 4 6 0 0.127760 -2.266406 0.938830 5 1 0 0.069214 -3.147878 0.325200 6 6 0 1.305065 -1.531409 0.928134 7 1 0 1.466272 -0.797910 1.695384 8 1 0 2.206142 -1.988437 0.558827 9 6 0 -1.429366 -0.396364 -0.094915 10 1 0 -2.343465 0.056840 0.245052 11 1 0 -1.561902 -1.176270 -0.816323 12 6 0 -0.263795 0.357132 -0.138447 13 1 0 -0.217682 1.273067 0.422667 14 6 0 0.922385 -0.235006 -0.551406 15 1 0 0.877567 -1.009727 -1.288974 16 1 0 1.829061 0.343098 -0.565956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075735 0.000000 3 H 1.073578 1.804493 0.000000 4 C 1.387942 2.131056 2.126195 0.000000 5 H 2.122240 2.442455 3.058073 1.075622 0.000000 6 C 2.409305 3.377088 2.693198 1.387942 2.122223 7 H 2.693116 3.745070 2.532045 2.126139 3.058026 8 H 3.377077 4.253294 3.745162 2.131042 2.442406 9 C 2.004795 2.439795 2.379587 2.643922 3.161181 10 H 2.455515 2.616863 2.559836 3.462044 4.012188 11 H 2.319188 2.477687 3.050336 2.669067 2.801938 12 C 2.675470 3.474990 2.771578 2.863004 3.551191 13 H 3.229953 4.064357 2.955767 3.593554 4.431317 14 C 3.129396 4.019170 3.425099 2.641746 3.159298 15 H 3.370559 4.088077 3.948719 2.665439 2.798336 16 H 4.034568 4.995091 4.162454 3.459526 4.009755 6 7 8 9 10 6 C 0.000000 7 H 1.073629 0.000000 8 H 1.075733 1.804583 0.000000 9 C 3.132422 3.427991 4.022311 0.000000 10 H 4.037438 4.165111 4.998052 1.075429 0.000000 11 H 3.374723 3.952425 4.092531 1.070630 1.804969 12 C 2.676846 2.773119 3.476848 1.388599 2.135947 13 H 3.230997 2.957103 4.065817 2.126751 2.455547 14 C 2.004031 2.379230 2.440321 2.401074 3.374210 15 H 2.317428 3.049234 2.477368 2.669069 3.723687 16 H 2.453702 2.558745 2.615986 3.374319 4.260240 11 12 13 14 15 11 H 0.000000 12 C 2.120358 0.000000 13 H 3.056350 1.075134 0.000000 14 C 2.669802 1.388592 2.126701 0.000000 15 H 2.490411 2.120076 3.056212 1.070610 0.000000 16 H 3.724217 2.136120 2.455885 1.075396 1.805057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948746 1.221891 0.266365 2 1 0 -1.253106 2.149845 -0.184715 3 1 0 -0.786901 1.280152 1.326073 4 6 0 -1.391177 0.025426 -0.280544 5 1 0 -1.773666 0.032739 -1.285835 6 6 0 -0.994128 -1.186987 0.266073 7 1 0 -0.834797 -1.251441 1.325855 8 1 0 -1.333210 -2.102695 -0.185260 9 6 0 0.985746 1.183043 -0.258455 10 1 0 1.339887 2.105899 0.165180 11 1 0 0.758328 1.232550 -1.303480 12 6 0 1.417857 -0.026032 0.270340 13 1 0 1.859287 -0.034596 1.250635 14 6 0 0.939756 -1.217591 -0.258617 15 1 0 0.709469 -1.257382 -1.303410 16 1 0 1.258859 -2.153570 0.163985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6163563 4.0895300 2.4996897 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 232.6892857756 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) = -231.618155308 A.U. after 12 cycles Convg = 0.6809D-08 -V/T = 2.0014 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 0.000742879 0.001003064 0.000474255 2 1 0.000029470 -0.000012351 0.000220186 3 1 0.000014431 -0.001097444 0.001397346 4 6 0.001435494 -0.003481600 0.006949224 5 1 -0.000012566 -0.000082544 -0.000077085 6 6 -0.000795352 0.001125230 0.000796569 7 1 0.000666509 -0.001086067 0.001261639 8 1 0.000053594 0.000032779 0.000163603 9 6 0.000107492 -0.000971520 0.001001046 10 1 -0.000094276 -0.000002830 -0.000103171 11 1 -0.002933272 0.002361899 -0.005108252 12 6 -0.000416099 0.000503269 -0.001854514 13 1 0.000016175 0.000014466 0.000135995 14 6 0.000651913 -0.001063215 0.000846256 15 1 0.000503074 0.002689132 -0.005902393 16 1 0.000030532 0.000067732 -0.000200703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949224 RMS 0.001848617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003532292 RMS 0.000926078 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.11462 0.01679 0.01839 0.02244 0.02282 Eigenvalues --- 0.02375 0.02555 0.02663 0.02821 0.04300 Eigenvalues --- 0.04409 0.04766 0.05362 0.06370 0.10227 Eigenvalues --- 0.11713 0.11952 0.12181 0.12310 0.12329 Eigenvalues --- 0.12411 0.14046 0.15484 0.15811 0.16075 Eigenvalues --- 0.21474 0.22059 0.24926 0.36630 0.39084 Eigenvalues --- 0.39295 0.39368 0.39993 0.40163 0.40270 Eigenvalues --- 0.40292 0.40385 0.41557 0.47338 0.52195 Eigenvalues --- 0.58142 0.691911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57446 -0.56707 -0.18545 0.18512 -0.16919 R18 R5 R14 R9 R10 1 0.16819 0.13610 -0.13568 -0.13495 0.13448 RFO step: Lambda0=2.949052108D-07 Lambda=-1.98028196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.03008320 RMS(Int)= 0.00067463 Iteration 2 RMS(Cart)= 0.00077811 RMS(Int)= 0.00009959 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00002 0.00000 0.00090 0.00090 2.03374 R2 2.02877 -0.00025 0.00000 0.00171 0.00164 2.03041 R3 2.62283 -0.00026 0.00000 0.00382 0.00380 2.62663 R4 3.78851 -0.00047 0.00000 -0.00227 -0.00234 3.78617 R5 4.38263 0.00273 0.00000 0.10574 0.10558 4.48821 R6 4.49677 0.00098 0.00000 0.00905 0.00917 4.50594 R7 2.03263 0.00011 0.00000 0.00050 0.00050 2.03313 R8 2.62283 -0.00043 0.00000 0.00380 0.00379 2.62662 R9 5.04381 0.00291 0.00000 0.15994 0.16007 5.20387 R10 5.03695 0.00353 0.00000 0.16546 0.16557 5.20252 R11 2.02887 -0.00043 0.00000 0.00096 0.00094 2.02981 R12 2.03284 -0.00003 0.00000 0.00098 0.00098 2.03382 R13 3.78707 -0.00117 0.00000 -0.00053 -0.00059 3.78648 R14 4.37930 0.00293 0.00000 0.10685 0.10676 4.48607 R15 4.49609 0.00127 0.00000 0.01292 0.01295 4.50905 R16 2.03227 0.00005 0.00000 0.00133 0.00133 2.03360 R17 2.02320 0.00005 0.00000 0.00484 0.00489 2.02809 R18 2.62407 0.00055 0.00000 0.00301 0.00297 2.62704 R19 2.03171 0.00008 0.00000 0.00108 0.00108 2.03279 R20 2.62406 0.00051 0.00000 0.00298 0.00293 2.62699 R21 2.02316 -0.00016 0.00000 0.00294 0.00295 2.02611 R22 2.03220 0.00006 0.00000 0.00157 0.00157 2.03377 A1 1.99297 -0.00025 0.00000 -0.00799 -0.00812 1.98485 A2 2.08082 -0.00009 0.00000 -0.00441 -0.00452 2.07629 A3 2.07578 -0.00010 0.00000 -0.00145 -0.00150 2.07428 A4 2.06664 -0.00002 0.00000 -0.00360 -0.00369 2.06294 A5 2.10209 -0.00013 0.00000 0.00098 0.00094 2.10302 A6 2.06661 -0.00003 0.00000 -0.00401 -0.00409 2.06252 A7 2.07561 0.00003 0.00000 0.00081 0.00074 2.07635 A8 2.08080 -0.00006 0.00000 -0.00481 -0.00490 2.07589 A9 1.99306 -0.00027 0.00000 -0.00937 -0.00948 1.98357 A10 1.99849 -0.00024 0.00000 -0.01236 -0.01256 1.98592 A11 2.08829 -0.00008 0.00000 -0.01029 -0.01046 2.07782 A12 2.06925 -0.00006 0.00000 0.00350 0.00320 2.07245 A13 2.07364 -0.00036 0.00000 -0.00798 -0.00800 2.06564 A14 2.08858 0.00068 0.00000 0.01006 0.00987 2.09846 A15 2.07357 -0.00045 0.00000 -0.00911 -0.00914 2.06443 A16 2.06883 -0.00007 0.00000 0.00620 0.00597 2.07479 A17 2.08863 -0.00003 0.00000 -0.01153 -0.01167 2.07695 A18 1.99871 -0.00011 0.00000 -0.01233 -0.01250 1.98621 D1 0.31166 0.00044 0.00000 0.00858 0.00851 0.32017 D2 3.12077 -0.00017 0.00000 -0.01451 -0.01451 3.10626 D3 2.89029 -0.00049 0.00000 -0.02058 -0.02049 2.86979 D4 -0.58379 -0.00110 0.00000 -0.04367 -0.04351 -0.62731 D5 0.58398 0.00091 0.00000 0.04201 0.04192 0.62590 D6 -3.12074 0.00023 0.00000 0.01338 0.01337 -3.10737 D7 -2.89010 0.00030 0.00000 0.01900 0.01898 -2.87112 D8 -0.31163 -0.00038 0.00000 -0.00963 -0.00957 -0.32120 D9 0.30669 0.00030 0.00000 0.01140 0.01134 0.31804 D10 3.11876 -0.00020 0.00000 -0.01405 -0.01409 3.10467 D11 2.89960 -0.00055 0.00000 -0.03021 -0.03018 2.86942 D12 -0.57152 -0.00105 0.00000 -0.05566 -0.05561 -0.62714 D13 0.57008 0.00054 0.00000 0.05164 0.05155 0.62163 D14 -3.11985 0.00008 0.00000 0.01296 0.01299 -3.10686 D15 -2.90103 0.00006 0.00000 0.02641 0.02635 -2.87468 D16 -0.30777 -0.00039 0.00000 -0.01227 -0.01221 -0.31998 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.105461 0.001800 NO RMS Displacement 0.030386 0.001200 NO Predicted change in Energy=-1.078246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059754 -1.692134 1.387999 2 1 0 -1.959452 -2.282527 1.373686 3 1 0 -1.030735 -0.967603 2.180872 4 6 0 0.131099 -2.269648 0.963369 5 1 0 0.078197 -3.161157 0.363412 6 6 0 1.303652 -1.524074 0.928940 7 1 0 1.474867 -0.788305 1.692536 8 1 0 2.204762 -1.987116 0.565740 9 6 0 -1.432637 -0.404458 -0.100990 10 1 0 -2.334453 0.058129 0.260679 11 1 0 -1.600225 -1.145318 -0.859172 12 6 0 -0.261031 0.342597 -0.143676 13 1 0 -0.205914 1.240479 0.446167 14 6 0 0.927412 -0.242778 -0.564916 15 1 0 0.894604 -0.977821 -1.344781 16 1 0 1.829068 0.344800 -0.559524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076209 0.000000 3 H 1.074446 1.800859 0.000000 4 C 1.389952 2.130477 2.127791 0.000000 5 H 2.121966 2.438167 3.056889 1.075888 0.000000 6 C 2.413436 3.379483 2.706725 1.389945 2.121698 7 H 2.708127 3.758845 2.559035 2.128796 3.057398 8 H 3.379378 4.252144 3.757193 2.130261 2.437538 9 C 2.003557 2.445271 2.384440 2.656514 3.177684 10 H 2.441132 2.618794 2.537508 3.462841 4.024330 11 H 2.375057 2.531392 3.098027 2.753772 2.894032 12 C 2.669104 3.475385 2.777156 2.864112 3.556473 13 H 3.196296 4.043113 2.926629 3.563996 4.411572 14 C 3.140596 4.031469 3.449502 2.660446 3.178033 15 H 3.434800 4.151863 4.017122 2.753056 2.889879 16 H 4.035745 4.999304 4.172607 3.469530 4.026052 6 7 8 9 10 6 C 0.000000 7 H 1.074127 0.000000 8 H 1.076253 1.799879 0.000000 9 C 3.130746 3.437681 4.022438 0.000000 10 H 4.023152 4.156631 4.988042 1.076134 0.000000 11 H 3.431225 4.011840 4.149328 1.073219 1.800400 12 C 2.661428 2.768385 3.465685 1.390169 2.131549 13 H 3.186630 2.914519 4.030264 2.123687 2.441932 14 C 2.003717 2.386084 2.439820 2.410642 3.378152 15 H 2.373925 3.098050 2.526911 2.700336 3.752000 16 H 2.446278 2.545812 2.616332 3.377922 4.253213 11 12 13 14 15 11 H 0.000000 12 C 2.125856 0.000000 13 H 3.056148 1.075707 0.000000 14 C 2.700021 1.390145 2.122915 0.000000 15 H 2.547164 2.126417 3.056058 1.072173 0.000000 16 H 3.751039 2.131068 2.440248 1.076225 1.799772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047359 1.143538 0.256175 2 1 0 -1.432786 2.038409 -0.200858 3 1 0 -0.905052 1.227193 1.317864 4 6 0 -1.399360 -0.090405 -0.278095 5 1 0 -1.785047 -0.118327 -1.282088 6 6 0 -0.886590 -1.264532 0.260829 7 1 0 -0.732751 -1.326031 1.322102 8 1 0 -1.150599 -2.204353 -0.192334 9 6 0 0.885923 1.263867 -0.255863 10 1 0 1.150495 2.204155 0.195715 11 1 0 0.724492 1.322691 -1.315240 12 6 0 1.404666 0.089380 0.277107 13 1 0 1.801066 0.113463 1.276824 14 6 0 1.044554 -1.141548 -0.259211 15 1 0 0.886665 -1.219304 -1.316840 16 1 0 1.432520 -2.039692 0.189209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906865 4.0827210 2.4906771 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 232.2783005912 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) = -231.619224784 A.U. after 14 cycles Convg = 0.1560D-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 0.000949392 -0.000536401 0.000233328 2 1 0.000094423 0.000028831 -0.000139867 3 1 0.000093404 -0.000073209 -0.000017723 4 6 0.000712274 -0.001332963 0.002055973 5 1 0.000007401 -0.000000787 0.000080008 6 6 0.000307096 -0.001331113 0.000200928 7 1 -0.000252799 0.000065959 0.000188688 8 1 -0.000120416 -0.000215792 0.000142963 9 6 -0.000400794 0.001407479 0.000195746 10 1 0.000048014 0.000252776 -0.000277061 11 1 -0.000416284 -0.000112154 -0.000911270 12 6 -0.000399166 0.000453793 -0.001284990 13 1 -0.000043549 -0.000024901 -0.000012825 14 6 -0.000354893 0.001931143 0.001146157 15 1 -0.000135685 -0.000476893 -0.001642680 16 1 -0.000088418 -0.000035768 0.000042624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055973 RMS 0.000697901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003924789 RMS 0.000846347 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.11445 0.01260 0.01843 0.02217 0.02239 Eigenvalues --- 0.02372 0.02466 0.02650 0.02910 0.04301 Eigenvalues --- 0.04430 0.04766 0.05336 0.06354 0.10322 Eigenvalues --- 0.11606 0.11935 0.12162 0.12295 0.12301 Eigenvalues --- 0.12395 0.14040 0.15426 0.15766 0.16093 Eigenvalues --- 0.21473 0.22069 0.24851 0.36505 0.39083 Eigenvalues --- 0.39296 0.39369 0.39977 0.40161 0.40269 Eigenvalues --- 0.40291 0.40385 0.41552 0.47335 0.52189 Eigenvalues --- 0.58094 0.687641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.57544 -0.56691 -0.18503 0.18489 -0.16926 R18 R10 R5 D15 R9 1 0.16810 0.14173 0.13481 -0.12783 -0.12741 RFO step: Lambda0=2.312804150D-06 Lambda=-5.07400005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02998791 RMS(Int)= 0.00026364 Iteration 2 RMS(Cart)= 0.00034399 RMS(Int)= 0.00003007 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 -0.00009 0.00000 -0.00005 -0.00005 2.03369 R2 2.03041 -0.00014 0.00000 0.00098 0.00101 2.03142 R3 2.62663 -0.00097 0.00000 0.00046 0.00047 2.62710 R4 3.78617 0.00116 0.00000 0.05642 0.05645 3.84263 R5 4.48821 -0.00036 0.00000 0.03393 0.03399 4.52220 R6 4.50594 0.00015 0.00000 0.01817 0.01813 4.52406 R7 2.03313 -0.00004 0.00000 -0.00032 -0.00032 2.03281 R8 2.62662 -0.00002 0.00000 0.00071 0.00072 2.62734 R9 5.20387 0.00191 0.00000 0.08150 0.08143 5.28531 R10 5.20252 -0.00031 0.00000 0.07859 0.07853 5.28105 R11 2.02981 0.00072 0.00000 0.00402 0.00404 2.03385 R12 2.03382 -0.00006 0.00000 -0.00035 -0.00035 2.03347 R13 3.78648 0.00392 0.00000 0.05187 0.05190 3.83838 R14 4.48607 -0.00090 0.00000 0.03453 0.03459 4.52066 R15 4.50905 -0.00104 0.00000 -0.00030 -0.00033 4.50871 R16 2.03360 -0.00002 0.00000 0.00038 0.00038 2.03398 R17 2.02809 0.00044 0.00000 0.00472 0.00471 2.03280 R18 2.62704 -0.00051 0.00000 -0.00089 -0.00087 2.62617 R19 2.03279 -0.00003 0.00000 0.00049 0.00049 2.03328 R20 2.62699 -0.00003 0.00000 -0.00062 -0.00060 2.62639 R21 2.02611 0.00210 0.00000 0.01334 0.01333 2.03944 R22 2.03377 -0.00009 0.00000 -0.00047 -0.00047 2.03330 A1 1.98485 0.00012 0.00000 -0.00048 -0.00047 1.98437 A2 2.07629 -0.00005 0.00000 -0.00076 -0.00075 2.07554 A3 2.07428 -0.00002 0.00000 0.00095 0.00093 2.07521 A4 2.06294 0.00033 0.00000 -0.00109 -0.00110 2.06185 A5 2.10302 -0.00090 0.00000 -0.00286 -0.00290 2.10013 A6 2.06252 0.00045 0.00000 0.00083 0.00082 2.06334 A7 2.07635 -0.00082 0.00000 -0.00890 -0.00893 2.06742 A8 2.07589 -0.00015 0.00000 0.00081 0.00081 2.07670 A9 1.98357 0.00035 0.00000 0.00536 0.00535 1.98893 A10 1.98592 0.00049 0.00000 -0.00232 -0.00234 1.98359 A11 2.07782 0.00001 0.00000 -0.00507 -0.00509 2.07274 A12 2.07245 -0.00044 0.00000 0.00617 0.00621 2.07866 A13 2.06564 -0.00012 0.00000 -0.00723 -0.00727 2.05837 A14 2.09846 -0.00046 0.00000 0.00521 0.00525 2.10371 A15 2.06443 0.00048 0.00000 -0.00152 -0.00156 2.06287 A16 2.07479 -0.00072 0.00000 -0.00583 -0.00585 2.06895 A17 2.07695 -0.00009 0.00000 -0.00065 -0.00071 2.07624 A18 1.98621 -0.00003 0.00000 -0.00300 -0.00308 1.98313 D1 0.32017 0.00006 0.00000 0.00064 0.00065 0.32083 D2 3.10626 -0.00022 0.00000 -0.00896 -0.00897 3.09729 D3 2.86979 0.00019 0.00000 -0.00003 -0.00005 2.86975 D4 -0.62731 -0.00008 0.00000 -0.00963 -0.00967 -0.63697 D5 0.62590 0.00092 0.00000 0.01679 0.01683 0.64273 D6 -3.10737 -0.00009 0.00000 0.01360 0.01362 -3.09375 D7 -2.87112 0.00062 0.00000 0.00681 0.00682 -2.86430 D8 -0.32120 -0.00038 0.00000 0.00362 0.00361 -0.31759 D9 0.31804 0.00052 0.00000 0.00596 0.00595 0.32399 D10 3.10467 0.00028 0.00000 -0.00547 -0.00546 3.09921 D11 2.86942 0.00079 0.00000 0.00300 0.00299 2.87240 D12 -0.62714 0.00055 0.00000 -0.00843 -0.00843 -0.63556 D13 0.62163 0.00175 0.00000 0.03124 0.03124 0.65287 D14 -3.10686 0.00021 0.00000 0.01290 0.01292 -3.09393 D15 -2.87468 0.00140 0.00000 0.01868 0.01866 -2.85602 D16 -0.31998 -0.00014 0.00000 0.00033 0.00035 -0.31964 Item Value Threshold Converged? Maximum Force 0.003925 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.072595 0.001800 NO RMS Displacement 0.030153 0.001200 NO Predicted change in Energy=-2.586668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045506 -1.697259 1.390557 2 1 0 -1.950237 -2.280001 1.384149 3 1 0 -1.013295 -0.958008 2.170333 4 6 0 0.141440 -2.294007 0.981034 5 1 0 0.080913 -3.195760 0.397641 6 6 0 1.317274 -1.554033 0.927511 7 1 0 1.490362 -0.810693 1.686347 8 1 0 2.214086 -2.025531 0.565105 9 6 0 -1.445913 -0.390190 -0.114796 10 1 0 -2.349035 0.078879 0.235689 11 1 0 -1.613387 -1.141098 -0.866622 12 6 0 -0.276177 0.358981 -0.156635 13 1 0 -0.232992 1.259408 0.430791 14 6 0 0.921316 -0.223207 -0.554992 15 1 0 0.900658 -0.952654 -1.350106 16 1 0 1.819953 0.368240 -0.535663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076182 0.000000 3 H 1.074979 1.801003 0.000000 4 C 1.390201 2.130214 2.129022 0.000000 5 H 2.121370 2.436675 3.057329 1.075719 0.000000 6 C 2.411982 3.378191 2.707656 1.390327 2.122408 7 H 2.702613 3.753387 2.554259 2.125388 3.055463 8 H 3.378473 4.251726 3.759301 2.130947 2.438834 9 C 2.033431 2.464257 2.394032 2.710176 3.234967 10 H 2.487483 2.653736 2.569471 3.519743 4.080948 11 H 2.393044 2.544904 3.101084 2.796864 2.947990 12 C 2.685851 3.484353 2.773550 2.916683 3.615373 13 H 3.212975 4.047868 2.924348 3.615208 4.466337 14 C 3.134706 4.029453 3.421994 2.693658 3.232625 15 H 3.442852 4.167206 4.007085 2.794611 2.959413 16 H 4.023365 4.991312 4.136259 3.493613 4.073992 6 7 8 9 10 6 C 0.000000 7 H 1.076265 0.000000 8 H 1.076067 1.804658 0.000000 9 C 3.174293 3.470252 4.065981 0.000000 10 H 4.072695 4.199609 5.035785 1.076334 0.000000 11 H 3.460954 4.032378 4.181102 1.075710 1.801280 12 C 2.715526 2.808092 3.522530 1.389708 2.128172 13 H 3.250463 2.971816 4.098422 2.118966 2.430915 14 C 2.031181 2.385907 2.484803 2.413593 3.378111 15 H 2.392230 3.096441 2.558162 2.710858 3.760228 16 H 2.467529 2.536896 2.664052 3.379086 4.249609 11 12 13 14 15 11 H 0.000000 12 C 2.131302 0.000000 13 H 3.057973 1.075966 0.000000 14 C 2.713735 1.389828 2.121873 0.000000 15 H 2.567039 2.128310 3.057774 1.079226 0.000000 16 H 3.765031 2.130143 2.437786 1.075979 1.803658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804452 -1.317687 -0.264702 2 1 0 -1.000974 -2.278553 0.178335 3 1 0 -0.626367 -1.358680 -1.324034 4 6 0 -1.420906 -0.192149 0.269907 5 1 0 -1.822928 -0.258668 1.265459 6 6 0 -1.147305 1.069727 -0.245672 7 1 0 -0.996695 1.168532 -1.306756 8 1 0 -1.602079 1.930323 0.213104 9 6 0 1.143834 -1.067982 0.261296 10 1 0 1.604718 -1.931874 -0.185664 11 1 0 0.981855 -1.164662 1.320337 12 6 0 1.420542 0.186702 -0.268316 13 1 0 1.824531 0.235482 -1.264367 14 6 0 0.806843 1.321930 0.247680 15 1 0 0.641172 1.379659 1.312550 16 1 0 1.005433 2.275196 -0.210115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024878 3.9628504 2.4422655 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 231.0283924375 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) = -231.618871357 A.U. after 14 cycles Convg = 0.3968D-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 -0.001473871 0.000275670 0.002426056 2 1 0.000057202 0.000023469 0.000089911 3 1 0.000176702 -0.000531091 -0.000372977 4 6 -0.002047511 0.004220729 -0.004002125 5 1 0.000015388 -0.000134267 -0.000080470 6 6 -0.001503795 0.003456649 0.003171931 7 1 0.000416551 -0.001248369 -0.000877940 8 1 -0.000115545 0.000899441 -0.000811075 9 6 0.000728487 -0.001819575 -0.002335489 10 1 0.000177619 -0.001003164 0.001181453 11 1 0.000597388 0.000983761 0.000509511 12 6 0.001293295 -0.003643044 0.004331370 13 1 0.000141563 0.000104692 -0.000055812 14 6 0.001247033 -0.003888042 -0.005929050 15 1 0.000224683 0.002350648 0.002603232 16 1 0.000064811 -0.000047506 0.000151475 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929050 RMS 0.001969359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012314421 RMS 0.002826497 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.11660 -0.03759 0.01849 0.02212 0.02244 Eigenvalues --- 0.02371 0.02467 0.02647 0.02911 0.04322 Eigenvalues --- 0.04439 0.04767 0.05333 0.06415 0.11029 Eigenvalues --- 0.11567 0.12064 0.12244 0.12292 0.12305 Eigenvalues --- 0.12917 0.15007 0.15464 0.15802 0.18407 Eigenvalues --- 0.21731 0.23011 0.25875 0.37087 0.39086 Eigenvalues --- 0.39302 0.39846 0.40112 0.40161 0.40286 Eigenvalues --- 0.40327 0.40408 0.42425 0.47356 0.52204 Eigenvalues --- 0.58067 0.702111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R8 R3 1 0.58238 -0.55849 0.20094 0.18343 -0.18160 R14 R18 R20 D15 D13 1 0.18117 -0.16696 0.16674 0.13173 0.13133 RFO step: Lambda0=5.313342142D-05 Lambda=-3.80607730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.05635953 RMS(Int)= 0.00155323 Iteration 2 RMS(Cart)= 0.00232670 RMS(Int)= 0.00030731 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00030730 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 -0.00006 0.00000 -0.00008 -0.00008 2.03361 R2 2.03142 -0.00045 0.00000 0.00048 0.00007 2.03149 R3 2.62710 0.00131 0.00000 0.00958 0.00951 2.63661 R4 3.84263 -0.00155 0.00000 -0.01784 -0.01792 3.82471 R5 4.52220 0.00246 0.00000 0.13122 0.13055 4.65275 R6 4.52406 -0.00033 0.00000 0.02328 0.02401 4.54808 R7 2.03281 0.00016 0.00000 0.00125 0.00125 2.03407 R8 2.62734 -0.00207 0.00000 -0.00613 -0.00605 2.62129 R9 5.28531 -0.00520 0.00000 0.11595 0.11605 5.40135 R10 5.28105 0.00318 0.00000 0.18061 0.18045 5.46150 R11 2.03385 -0.00369 0.00000 -0.00883 -0.00842 2.02542 R12 2.03347 -0.00022 0.00000 0.00061 0.00061 2.03409 R13 3.83838 -0.01231 0.00000 0.01643 0.01654 3.85492 R14 4.52066 0.00466 0.00000 0.12382 0.12456 4.64522 R15 4.50871 0.00428 0.00000 0.03058 0.02981 4.53852 R16 2.03398 -0.00020 0.00000 -0.00004 -0.00004 2.03393 R17 2.03280 -0.00104 0.00000 0.00400 0.00436 2.03716 R18 2.62617 0.00076 0.00000 0.00726 0.00726 2.63343 R19 2.03328 0.00006 0.00000 0.00120 0.00120 2.03449 R20 2.62639 -0.00075 0.00000 -0.00628 -0.00625 2.62014 R21 2.03944 -0.00691 0.00000 -0.02152 -0.02189 2.01755 R22 2.03330 0.00003 0.00000 0.00240 0.00240 2.03570 A1 1.98437 0.00011 0.00000 0.00013 0.00008 1.98445 A2 2.07554 0.00013 0.00000 -0.00104 -0.00108 2.07446 A3 2.07521 -0.00052 0.00000 -0.00612 -0.00582 2.06939 A4 2.06185 -0.00061 0.00000 -0.00581 -0.00590 2.05594 A5 2.10013 0.00200 0.00000 0.01269 0.01267 2.11280 A6 2.06334 -0.00104 0.00000 -0.00726 -0.00714 2.05620 A7 2.06742 0.00246 0.00000 0.02412 0.02354 2.09097 A8 2.07670 0.00058 0.00000 0.00181 0.00168 2.07838 A9 1.98893 -0.00073 0.00000 -0.00925 -0.00941 1.97952 A10 1.98359 -0.00128 0.00000 -0.01059 -0.01056 1.97303 A11 2.07274 0.00013 0.00000 -0.00265 -0.00262 2.07012 A12 2.07866 0.00092 0.00000 0.00532 0.00494 2.08360 A13 2.05837 0.00016 0.00000 -0.00408 -0.00400 2.05436 A14 2.10371 0.00240 0.00000 0.02006 0.02008 2.12379 A15 2.06287 -0.00209 0.00000 -0.01669 -0.01677 2.04610 A16 2.06895 0.00232 0.00000 0.03406 0.03429 2.10324 A17 2.07624 0.00046 0.00000 -0.01083 -0.01100 2.06524 A18 1.98313 0.00050 0.00000 -0.00817 -0.00838 1.97476 D1 0.32083 -0.00030 0.00000 -0.00538 -0.00540 0.31542 D2 3.09729 0.00051 0.00000 -0.00813 -0.00813 3.08916 D3 2.86975 -0.00076 0.00000 -0.01807 -0.01754 2.85221 D4 -0.63697 0.00005 0.00000 -0.02081 -0.02027 -0.65724 D5 0.64273 -0.00324 0.00000 -0.00410 -0.00359 0.63915 D6 -3.09375 0.00065 0.00000 0.02268 0.02274 -3.07101 D7 -2.86430 -0.00233 0.00000 -0.00655 -0.00606 -2.87036 D8 -0.31759 0.00155 0.00000 0.02024 0.02026 -0.29733 D9 0.32399 -0.00205 0.00000 -0.01329 -0.01328 0.31070 D10 3.09921 -0.00109 0.00000 -0.01909 -0.01908 3.08013 D11 2.87240 -0.00287 0.00000 -0.03112 -0.03150 2.84090 D12 -0.63556 -0.00191 0.00000 -0.03691 -0.03730 -0.67286 D13 0.65287 -0.00663 0.00000 -0.00535 -0.00577 0.64709 D14 -3.09393 -0.00068 0.00000 0.01842 0.01847 -3.07547 D15 -2.85602 -0.00520 0.00000 -0.00855 -0.00897 -2.86499 D16 -0.31964 0.00074 0.00000 0.01522 0.01527 -0.30437 Item Value Threshold Converged? Maximum Force 0.012314 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.133964 0.001800 NO RMS Displacement 0.057457 0.001200 NO Predicted change in Energy=-3.282193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080714 -1.701846 1.406814 2 1 0 -1.971621 -2.305349 1.394927 3 1 0 -1.063499 -0.972284 2.196185 4 6 0 0.125346 -2.273504 1.000232 5 1 0 0.081200 -3.178574 0.419289 6 6 0 1.289025 -1.521053 0.938650 7 1 0 1.473956 -0.764712 1.675210 8 1 0 2.187100 -1.976562 0.558396 9 6 0 -1.428275 -0.415571 -0.116691 10 1 0 -2.308979 0.046133 0.295179 11 1 0 -1.647905 -1.106996 -0.914075 12 6 0 -0.245502 0.320279 -0.156197 13 1 0 -0.175295 1.189296 0.475432 14 6 0 0.942749 -0.234671 -0.606227 15 1 0 0.944358 -0.924600 -1.420997 16 1 0 1.837515 0.363082 -0.555784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076138 0.000000 3 H 1.075018 1.801044 0.000000 4 C 1.395235 2.134026 2.129983 0.000000 5 H 2.122728 2.434844 3.055391 1.076381 0.000000 6 C 2.422298 3.384542 2.723401 1.387128 2.115644 7 H 2.734336 3.784722 2.598688 2.133259 3.056769 8 H 3.387313 4.254744 3.775887 2.129372 2.428785 9 C 2.023949 2.480217 2.406738 2.667052 3.193740 10 H 2.408276 2.617770 2.490425 3.435658 4.015855 11 H 2.462128 2.621513 3.167553 2.858274 3.009834 12 C 2.688786 3.504196 2.805983 2.864012 3.560883 13 H 3.169536 4.035443 2.902124 3.515221 4.375755 14 C 3.209258 4.097057 3.524573 2.721341 3.234271 15 H 3.563922 4.282386 4.137363 2.890099 3.035143 16 H 4.078208 5.043344 4.215735 3.507748 4.071700 6 7 8 9 10 6 C 0.000000 7 H 1.071808 0.000000 8 H 1.076392 1.795669 0.000000 9 C 3.117620 3.428666 3.995419 0.000000 10 H 3.976903 4.107621 4.937135 1.076312 0.000000 11 H 3.497083 4.070328 4.198997 1.078020 1.796947 12 C 2.635141 2.736383 3.421063 1.393552 2.129984 13 H 3.115252 2.824472 3.951006 2.120417 2.427327 14 C 2.039934 2.401682 2.436994 2.427782 3.386018 15 H 2.458146 3.145240 2.563011 2.754943 3.804180 16 H 2.466605 2.526149 2.614870 3.385925 4.244762 11 12 13 14 15 11 H 0.000000 12 C 2.139679 0.000000 13 H 3.061416 1.076604 0.000000 14 C 2.750856 1.386520 2.108955 0.000000 15 H 2.647653 2.136635 3.052642 1.067640 0.000000 16 H 3.799691 2.121429 2.407788 1.077246 1.790097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422834 0.689344 0.240546 2 1 0 -2.111513 1.368364 -0.231392 3 1 0 -1.341129 0.826285 1.303671 4 6 0 -1.283995 -0.598110 -0.278941 5 1 0 -1.630112 -0.774358 -1.282802 6 6 0 -0.365279 -1.489853 0.254799 7 1 0 -0.186400 -1.501744 1.311508 8 1 0 -0.237958 -2.451615 -0.211488 9 6 0 0.365212 1.497771 -0.255140 10 1 0 0.228320 2.442479 0.242087 11 1 0 0.262309 1.565721 -1.326084 12 6 0 1.263356 0.581468 0.288653 13 1 0 1.558987 0.718900 1.314709 14 6 0 1.435997 -0.681113 -0.257718 15 1 0 1.404468 -0.822883 -1.315434 16 1 0 2.098291 -1.368192 0.242030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616002 4.0162452 2.4590034 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 231.2532626068 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) = -231.617610061 A.U. after 14 cycles Convg = 0.2577D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005326038 0.001318591 -0.005286724 2 1 -0.000004832 0.000323303 -0.000664479 3 1 -0.000397918 0.001073656 -0.001257418 4 6 0.000700359 -0.000111307 -0.002821436 5 1 -0.000068989 0.000208993 0.000180559 6 6 0.003681410 -0.006096378 -0.001639281 7 1 -0.001199859 0.001788115 0.000821354 8 1 -0.000128680 -0.001677387 0.001857505 9 6 -0.002774404 0.000762935 0.003595708 10 1 -0.000104801 0.002408231 -0.002419344 11 1 0.003109088 -0.002023315 0.004063858 12 6 -0.001830606 0.001388678 -0.001935456 13 1 -0.000613291 -0.000122980 -0.000139285 14 6 -0.003177061 0.008308611 0.005774669 15 1 -0.002146030 -0.007039157 -0.000721091 16 1 -0.000370424 -0.000510589 0.000590860 ------------------------------------------------------------------- Cartesian Forces: Max 0.008308611 RMS 0.002797003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020578335 RMS 0.005256647 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.11964 -0.01577 0.01847 0.02214 0.02243 Eigenvalues --- 0.02372 0.02465 0.02649 0.02980 0.04326 Eigenvalues --- 0.04452 0.04771 0.05397 0.06428 0.10949 Eigenvalues --- 0.11543 0.12105 0.12244 0.12285 0.12318 Eigenvalues --- 0.13152 0.15046 0.15491 0.15863 0.19122 Eigenvalues --- 0.21728 0.23210 0.26984 0.37324 0.39084 Eigenvalues --- 0.39299 0.39994 0.40161 0.40236 0.40289 Eigenvalues --- 0.40388 0.40681 0.44238 0.47447 0.52207 Eigenvalues --- 0.58021 0.730931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.59224 -0.55927 -0.18237 0.18119 -0.16848 R10 R18 R5 D11 D12 1 0.16625 0.16530 0.14973 -0.12885 -0.12417 RFO step: Lambda0=2.606900208D-04 Lambda=-1.58132825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.05256973 RMS(Int)= 0.00088985 Iteration 2 RMS(Cart)= 0.00118909 RMS(Int)= 0.00017050 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00017049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03361 -0.00017 0.00000 0.00040 0.00040 2.03401 R2 2.03149 -0.00085 0.00000 -0.00109 -0.00085 2.03064 R3 2.63661 -0.00645 0.00000 -0.00951 -0.00942 2.62719 R4 3.82471 -0.00557 0.00000 0.08102 0.08121 3.90592 R5 4.65275 -0.00365 0.00000 0.08497 0.08554 4.73828 R6 4.54808 0.00118 0.00000 0.01732 0.01687 4.56494 R7 2.03407 -0.00027 0.00000 -0.00017 -0.00017 2.03390 R8 2.62129 0.00322 0.00000 0.00754 0.00757 2.62886 R9 5.40135 0.00793 0.00000 0.17730 0.17694 5.57830 R10 5.46150 -0.01235 0.00000 0.11939 0.11913 5.58063 R11 2.02542 0.00495 0.00000 0.00564 0.00561 2.03103 R12 2.03409 -0.00005 0.00000 -0.00124 -0.00124 2.03285 R13 3.85492 0.02058 0.00000 0.06320 0.06332 3.91824 R14 4.64522 -0.00724 0.00000 0.12422 0.12428 4.76951 R15 4.53852 -0.00622 0.00000 0.02061 0.02068 4.55920 R16 2.03393 0.00019 0.00000 0.00150 0.00150 2.03543 R17 2.03716 -0.00305 0.00000 -0.00809 -0.00829 2.02887 R18 2.63343 -0.00397 0.00000 -0.01062 -0.01052 2.62292 R19 2.03449 -0.00022 0.00000 0.00078 0.00078 2.03527 R20 2.62014 0.00104 0.00000 0.00422 0.00431 2.62446 R21 2.01755 0.01344 0.00000 0.02685 0.02691 2.04446 R22 2.03570 -0.00056 0.00000 -0.00164 -0.00164 2.03406 A1 1.98445 -0.00005 0.00000 -0.00430 -0.00438 1.98007 A2 2.07446 0.00001 0.00000 0.00049 0.00042 2.07488 A3 2.06939 0.00171 0.00000 0.01643 0.01610 2.08549 A4 2.05594 0.00116 0.00000 -0.00096 -0.00089 2.05505 A5 2.11280 -0.00318 0.00000 0.00126 0.00114 2.11394 A6 2.05620 0.00189 0.00000 0.00135 0.00135 2.05754 A7 2.09097 -0.00408 0.00000 -0.01554 -0.01551 2.07546 A8 2.07838 -0.00101 0.00000 0.00231 0.00231 2.08069 A9 1.97952 0.00173 0.00000 0.01276 0.01277 1.99229 A10 1.97303 0.00361 0.00000 -0.00157 -0.00167 1.97136 A11 2.07012 -0.00008 0.00000 -0.01771 -0.01779 2.05233 A12 2.08360 -0.00195 0.00000 0.01523 0.01554 2.09914 A13 2.05436 -0.00160 0.00000 -0.01582 -0.01598 2.03838 A14 2.12379 -0.00232 0.00000 0.01585 0.01609 2.13988 A15 2.04610 0.00386 0.00000 0.00254 0.00245 2.04855 A16 2.10324 -0.00289 0.00000 -0.00785 -0.00791 2.09533 A17 2.06524 -0.00093 0.00000 -0.00190 -0.00207 2.06317 A18 1.97476 -0.00099 0.00000 -0.00430 -0.00450 1.97026 D1 0.31542 -0.00066 0.00000 -0.01696 -0.01690 0.29852 D2 3.08916 -0.00064 0.00000 -0.01166 -0.01176 3.07740 D3 2.85221 0.00226 0.00000 0.00377 0.00355 2.85576 D4 -0.65724 0.00228 0.00000 0.00907 0.00869 -0.64856 D5 0.63915 0.00367 0.00000 0.00722 0.00723 0.64638 D6 -3.07101 -0.00226 0.00000 0.01038 0.01045 -3.06056 D7 -2.87036 0.00354 0.00000 0.01204 0.01193 -2.85843 D8 -0.29733 -0.00239 0.00000 0.01521 0.01514 -0.28219 D9 0.31070 0.00326 0.00000 0.00689 0.00690 0.31761 D10 3.08013 0.00390 0.00000 0.01498 0.01492 3.09505 D11 2.84090 0.00728 0.00000 -0.00085 -0.00069 2.84021 D12 -0.67286 0.00792 0.00000 0.00724 0.00732 -0.66554 D13 0.64709 0.01042 0.00000 0.04802 0.04811 0.69521 D14 -3.07547 0.00104 0.00000 0.02016 0.02018 -3.05528 D15 -2.86499 0.00995 0.00000 0.05233 0.05247 -2.81252 D16 -0.30437 0.00058 0.00000 0.02447 0.02454 -0.27983 Item Value Threshold Converged? Maximum Force 0.020578 0.000450 NO RMS Force 0.005257 0.000300 NO Maximum Displacement 0.110154 0.001800 NO RMS Displacement 0.053147 0.001200 NO Predicted change in Energy=-1.841306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042396 -1.696809 1.404342 2 1 0 -1.944287 -2.284151 1.391960 3 1 0 -1.034845 -0.940866 2.168012 4 6 0 0.153036 -2.293791 1.020472 5 1 0 0.097868 -3.214769 0.466254 6 6 0 1.332137 -1.559313 0.946247 7 1 0 1.514221 -0.793409 1.677941 8 1 0 2.223281 -2.033080 0.573939 9 6 0 -1.468406 -0.397194 -0.145399 10 1 0 -2.342446 0.094940 0.247043 11 1 0 -1.695574 -1.084977 -0.937887 12 6 0 -0.279477 0.318871 -0.159745 13 1 0 -0.225779 1.183500 0.480179 14 6 0 0.920289 -0.231236 -0.591853 15 1 0 0.937304 -0.885034 -1.453669 16 1 0 1.814534 0.360386 -0.497494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076351 0.000000 3 H 1.074569 1.798265 0.000000 4 C 1.390251 2.129990 2.135021 0.000000 5 H 2.117643 2.427628 3.057721 1.076291 0.000000 6 C 2.422223 3.385115 2.734555 1.391132 2.119989 7 H 2.725303 3.776953 2.599933 2.129844 3.055688 8 H 3.386339 4.254506 3.788059 2.133841 2.434208 9 C 2.066925 2.480029 2.415663 2.754162 3.281168 10 H 2.497966 2.670101 2.544177 3.540007 4.117931 11 H 2.507392 2.632121 3.178670 2.951907 3.118342 12 C 2.662964 3.457615 2.752448 2.899306 3.608445 13 H 3.133228 3.976081 2.831307 3.539346 4.410183 14 C 3.159878 4.044226 3.455862 2.728076 3.270693 15 H 3.570212 4.284705 4.124205 2.953142 3.133436 16 H 4.001384 4.969139 4.113045 3.479864 4.081359 6 7 8 9 10 6 C 0.000000 7 H 1.074774 0.000000 8 H 1.075736 1.805097 0.000000 9 C 3.222616 3.518185 4.101479 0.000000 10 H 4.089987 4.208386 5.047890 1.077103 0.000000 11 H 3.597498 4.150946 4.306036 1.073633 1.792960 12 C 2.710736 2.798501 3.511946 1.387987 2.114583 13 H 3.188627 2.893165 4.043894 2.105722 2.391567 14 C 2.073441 2.412625 2.510677 2.435719 3.384608 15 H 2.523914 3.185626 2.661380 2.781546 3.822241 16 H 2.449967 2.480715 2.654002 3.387565 4.231462 11 12 13 14 15 11 H 0.000000 12 C 2.140473 0.000000 13 H 3.052408 1.077019 0.000000 14 C 2.773329 1.388803 2.112866 0.000000 15 H 2.690363 2.145735 3.061268 1.081882 0.000000 16 H 3.821502 2.121480 2.407538 1.076381 1.798576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705188 -1.380088 0.250664 2 1 0 0.811753 -2.347420 -0.209168 3 1 0 0.524760 -1.427217 1.308929 4 6 0 1.411737 -0.304769 -0.275905 5 1 0 1.809919 -0.405733 -1.270721 6 6 0 1.251043 0.979765 0.233408 7 1 0 1.111730 1.105533 1.291667 8 1 0 1.755019 1.801050 -0.244825 9 6 0 -1.257849 -0.981853 -0.259313 10 1 0 -1.759048 -1.789196 0.247785 11 1 0 -1.227006 -1.111593 -1.324631 12 6 0 -1.369593 0.288828 0.287856 13 1 0 -1.680507 0.348460 1.317296 14 6 0 -0.722484 1.394279 -0.248801 15 1 0 -0.662297 1.518834 -1.321802 16 1 0 -0.792578 2.330306 0.278016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438266 3.9105305 2.4106985 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 229.9145814808 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) = -231.616433172 A.U. after 14 cycles Convg = 0.2828D-08 -V/T = 2.0021 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 -0.004098676 -0.000771109 -0.001323899 2 1 0.000629882 -0.000695068 0.000910348 3 1 0.000786757 0.000584552 -0.001119248 4 6 -0.000574328 0.003402547 -0.007346742 5 1 0.000061709 0.000424146 -0.000246453 6 6 -0.005612095 0.000497461 -0.001944841 7 1 -0.000025751 0.000367955 -0.001190479 8 1 -0.000117713 0.000057854 0.000247213 9 6 0.002127019 0.003146893 0.002489728 10 1 0.000107541 -0.001524857 0.001257558 11 1 0.003799563 -0.005464448 0.002542996 12 6 0.002972169 0.000533916 -0.000043961 13 1 0.000692522 -0.000360010 0.000172587 14 6 0.001663864 0.001421759 -0.001690176 15 1 -0.001750776 -0.003039791 0.008835704 16 1 -0.000661688 0.001418199 -0.001550336 ------------------------------------------------------------------- Cartesian Forces: Max 0.008835704 RMS 0.002558864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011434929 RMS 0.003371615 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.12019 -0.01855 0.01851 0.02216 0.02246 Eigenvalues --- 0.02372 0.02477 0.02653 0.03023 0.04339 Eigenvalues --- 0.04447 0.04774 0.05519 0.06449 0.11109 Eigenvalues --- 0.11540 0.12152 0.12274 0.12295 0.12342 Eigenvalues --- 0.13808 0.15075 0.15496 0.16217 0.19144 Eigenvalues --- 0.21754 0.23300 0.27061 0.37761 0.39089 Eigenvalues --- 0.39304 0.40085 0.40161 0.40262 0.40293 Eigenvalues --- 0.40406 0.41162 0.44999 0.47581 0.52210 Eigenvalues --- 0.57972 0.764161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R3 R18 1 0.58500 -0.56942 0.18138 -0.18092 -0.16695 R20 R9 R14 D15 D13 1 0.16651 0.14757 0.13329 0.13244 0.12592 RFO step: Lambda0=4.271439236D-08 Lambda=-1.90051989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03661670 RMS(Int)= 0.00048027 Iteration 2 RMS(Cart)= 0.00054702 RMS(Int)= 0.00006694 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 -0.00016 0.00000 0.00034 0.00034 2.03435 R2 2.03064 0.00172 0.00000 -0.00292 -0.00292 2.02772 R3 2.62719 0.00314 0.00000 -0.00319 -0.00317 2.62402 R4 3.90592 0.00786 0.00000 -0.06174 -0.06168 3.84424 R5 4.73828 -0.00429 0.00000 -0.10615 -0.10610 4.63219 R6 4.56494 -0.00402 0.00000 -0.01573 -0.01573 4.54921 R7 2.03390 -0.00024 0.00000 0.00000 0.00000 2.03390 R8 2.62886 -0.00541 0.00000 0.00295 0.00298 2.63184 R9 5.57830 -0.01143 0.00000 -0.13979 -0.13991 5.43838 R10 5.58063 0.00235 0.00000 -0.17365 -0.17379 5.40684 R11 2.03103 -0.00134 0.00000 0.00121 0.00130 2.03233 R12 2.03285 -0.00021 0.00000 0.00027 0.00027 2.03311 R13 3.91824 -0.00464 0.00000 -0.07031 -0.07023 3.84800 R14 4.76951 -0.00255 0.00000 -0.12094 -0.12072 4.64878 R15 4.55920 0.00152 0.00000 -0.03111 -0.03128 4.52792 R16 2.03543 -0.00033 0.00000 0.00016 0.00016 2.03559 R17 2.02887 0.00746 0.00000 -0.01379 -0.01378 2.01509 R18 2.62292 0.00223 0.00000 -0.00077 -0.00073 2.62219 R19 2.03527 -0.00015 0.00000 -0.00084 -0.00084 2.03443 R20 2.62446 -0.00376 0.00000 0.00455 0.00459 2.62905 R21 2.04446 -0.00462 0.00000 0.00191 0.00183 2.04629 R22 2.03406 0.00009 0.00000 -0.00073 -0.00073 2.03334 A1 1.98007 0.00105 0.00000 -0.00495 -0.00495 1.97512 A2 2.07488 -0.00030 0.00000 -0.00180 -0.00180 2.07308 A3 2.08549 -0.00268 0.00000 0.00528 0.00528 2.09077 A4 2.05505 0.00113 0.00000 0.00107 0.00107 2.05612 A5 2.11394 -0.00144 0.00000 -0.00346 -0.00350 2.11044 A6 2.05754 0.00033 0.00000 0.00248 0.00251 2.06005 A7 2.07546 0.00164 0.00000 -0.00749 -0.00761 2.06785 A8 2.08069 -0.00024 0.00000 -0.00077 -0.00081 2.07988 A9 1.99229 -0.00033 0.00000 -0.00030 -0.00035 1.99194 A10 1.97136 -0.00133 0.00000 0.00613 0.00607 1.97743 A11 2.05233 0.00085 0.00000 0.00181 0.00176 2.05410 A12 2.09914 -0.00147 0.00000 -0.00043 -0.00041 2.09873 A13 2.03838 0.00327 0.00000 0.00286 0.00282 2.04120 A14 2.13988 -0.00221 0.00000 -0.01345 -0.01333 2.12654 A15 2.04855 -0.00109 0.00000 0.01087 0.01081 2.05936 A16 2.09533 -0.00104 0.00000 -0.01391 -0.01377 2.08155 A17 2.06317 0.00047 0.00000 0.00990 0.00987 2.07304 A18 1.97026 0.00246 0.00000 0.00543 0.00539 1.97565 D1 0.29852 0.00120 0.00000 0.01275 0.01278 0.31131 D2 3.07740 0.00135 0.00000 0.01359 0.01356 3.09096 D3 2.85576 -0.00203 0.00000 0.00840 0.00843 2.86418 D4 -0.64856 -0.00188 0.00000 0.00924 0.00921 -0.63935 D5 0.64638 -0.00219 0.00000 0.00021 0.00035 0.64673 D6 -3.06056 -0.00025 0.00000 -0.01627 -0.01622 -3.07679 D7 -2.85843 -0.00188 0.00000 0.00077 0.00084 -2.85759 D8 -0.28219 0.00007 0.00000 -0.01571 -0.01573 -0.29792 D9 0.31761 -0.00173 0.00000 0.01034 0.01032 0.32793 D10 3.09505 -0.00197 0.00000 0.01367 0.01366 3.10871 D11 2.84021 -0.00553 0.00000 0.02545 0.02541 2.86562 D12 -0.66554 -0.00576 0.00000 0.02879 0.02874 -0.63679 D13 0.69521 -0.00693 0.00000 -0.01523 -0.01526 0.67995 D14 -3.05528 -0.00273 0.00000 -0.01072 -0.01070 -3.06598 D15 -2.81252 -0.00632 0.00000 -0.01348 -0.01352 -2.82604 D16 -0.27983 -0.00212 0.00000 -0.00896 -0.00896 -0.28879 Item Value Threshold Converged? Maximum Force 0.011435 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.093233 0.001800 NO RMS Displacement 0.036503 0.001200 NO Predicted change in Energy=-2.254245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027872 -1.668083 1.391936 2 1 0 -1.937208 -2.244203 1.381261 3 1 0 -1.009453 -0.922682 2.163566 4 6 0 0.154333 -2.277520 0.993041 5 1 0 0.082519 -3.186146 0.420637 6 6 0 1.345251 -1.558036 0.932240 7 1 0 1.532717 -0.812148 1.683990 8 1 0 2.231968 -2.042046 0.562137 9 6 0 -1.474448 -0.408492 -0.141792 10 1 0 -2.362978 0.081806 0.219400 11 1 0 -1.669111 -1.121914 -0.910049 12 6 0 -0.293104 0.319408 -0.146852 13 1 0 -0.256105 1.193902 0.479973 14 6 0 0.912168 -0.240347 -0.558581 15 1 0 0.920237 -0.916518 -1.404332 16 1 0 1.810545 0.346086 -0.476231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076531 0.000000 3 H 1.073022 1.794199 0.000000 4 C 1.388574 2.127526 2.135442 0.000000 5 H 2.116814 2.426798 3.058345 1.076292 0.000000 6 C 2.419739 3.383338 2.732118 1.392709 2.122962 7 H 2.715610 3.766007 2.589371 2.127127 3.055324 8 H 3.384519 4.253688 3.784754 2.134876 2.439081 9 C 2.034286 2.429747 2.407340 2.726543 3.233548 10 H 2.493885 2.634676 2.573093 3.535787 4.086620 11 H 2.451249 2.565445 3.149913 2.877868 3.016618 12 C 2.618755 3.407390 2.719187 2.871166 3.571001 13 H 3.101332 3.931792 2.807480 3.533053 4.393518 14 C 3.099468 3.987151 3.401219 2.670565 3.213241 15 H 3.489855 4.205623 4.056308 2.861177 3.030428 16 H 3.950131 4.919911 4.065795 3.432944 4.033250 6 7 8 9 10 6 C 0.000000 7 H 1.075463 0.000000 8 H 1.075877 1.805590 0.000000 9 C 3.228885 3.541110 4.111148 0.000000 10 H 4.116817 4.256832 5.073632 1.077189 0.000000 11 H 3.559580 4.132396 4.269940 1.066342 1.790545 12 C 2.715409 2.822415 3.529182 1.387602 2.115413 13 H 3.215906 2.945128 4.082722 2.106802 2.396574 14 C 2.036275 2.396072 2.498800 2.428565 3.381659 15 H 2.460031 3.150200 2.618101 2.754382 3.796400 16 H 2.413705 2.466830 2.637988 3.387096 4.239344 11 12 13 14 15 11 H 0.000000 12 C 2.133840 0.000000 13 H 3.048237 1.076577 0.000000 14 C 2.750217 1.391233 2.121444 0.000000 15 H 2.644093 2.140319 3.064026 1.082851 0.000000 16 H 3.801477 2.129446 2.429847 1.075995 1.802273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301167 -1.487570 0.269967 2 1 0 0.140234 -2.453591 -0.177049 3 1 0 0.125643 -1.477739 1.328490 4 6 0 1.263427 -0.649515 -0.277624 5 1 0 1.600635 -0.858534 -1.278128 6 6 0 1.466959 0.632394 0.227274 7 1 0 1.384831 0.784496 1.288755 8 1 0 2.177543 1.279636 -0.256108 9 6 0 -1.463035 -0.630221 -0.269351 10 1 0 -2.182696 -1.272314 0.210378 11 1 0 -1.414208 -0.766700 -1.325795 12 6 0 -1.247842 0.623887 0.284132 13 1 0 -1.560204 0.767096 1.304396 14 6 0 -0.310812 1.507432 -0.242035 15 1 0 -0.197235 1.580664 -1.316421 16 1 0 -0.133722 2.438548 0.267306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855073 3.9865051 2.4532964 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 231.1421365339 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) = -231.617093749 A.U. after 14 cycles Convg = 0.6641D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007591686 -0.005177534 0.000117370 2 1 0.000881435 -0.001607892 0.001779680 3 1 0.001381389 0.001407058 -0.000339211 4 6 0.000200557 0.000435855 -0.003033228 5 1 0.000198480 0.000319838 -0.000020463 6 6 -0.009001369 0.001207236 -0.000195582 7 1 0.000378552 0.000045304 -0.001212955 8 1 -0.000303280 0.000732392 -0.000824786 9 6 0.005208379 0.007339954 0.005371763 10 1 0.000119842 -0.002256774 0.002091650 11 1 0.001905221 -0.007050968 -0.002490479 12 6 0.004370827 0.002094454 -0.002393893 13 1 0.001083903 -0.000095324 -0.000185209 14 6 0.003091800 0.000020173 -0.003631520 15 1 -0.000838688 0.000096402 0.007488647 16 1 -0.001085361 0.002489827 -0.002521785 ------------------------------------------------------------------- Cartesian Forces: Max 0.009001369 RMS 0.003203549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021485088 RMS 0.006990358 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.15879 0.01032 0.01870 0.02182 0.02240 Eigenvalues --- 0.02372 0.02467 0.02651 0.02851 0.04325 Eigenvalues --- 0.04461 0.04754 0.04960 0.06425 0.11493 Eigenvalues --- 0.11689 0.12209 0.12271 0.12302 0.12497 Eigenvalues --- 0.14323 0.15296 0.15537 0.18060 0.19069 Eigenvalues --- 0.21800 0.25641 0.26805 0.37808 0.39106 Eigenvalues --- 0.39302 0.40078 0.40160 0.40269 0.40299 Eigenvalues --- 0.40404 0.43160 0.46701 0.49567 0.52207 Eigenvalues --- 0.58022 1.031731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R10 R5 R3 1 0.59569 -0.56329 -0.18499 -0.17424 -0.16596 R8 R18 R20 D15 D12 1 0.16520 -0.15771 0.15390 0.14617 0.12908 RFO step: Lambda0=1.592412481D-04 Lambda=-4.93641672D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.05766987 RMS(Int)= 0.00167778 Iteration 2 RMS(Cart)= 0.00205235 RMS(Int)= 0.00025286 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00025285 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03435 0.00010 0.00000 -0.00059 -0.00059 2.03376 R2 2.02772 0.00520 0.00000 0.00583 0.00616 2.03388 R3 2.62402 0.00759 0.00000 0.00947 0.00952 2.63354 R4 3.84424 0.02149 0.00000 -0.03291 -0.03285 3.81140 R5 4.63219 -0.00739 0.00000 -0.12180 -0.12124 4.51095 R6 4.54921 -0.00817 0.00000 -0.04666 -0.04726 4.50195 R7 2.03390 -0.00027 0.00000 -0.00066 -0.00066 2.03324 R8 2.63184 -0.00897 0.00000 -0.01162 -0.01167 2.62017 R9 5.43838 -0.01645 0.00000 -0.15757 -0.15764 5.28074 R10 5.40684 0.01239 0.00000 -0.14759 -0.14749 5.25935 R11 2.03233 -0.00347 0.00000 -0.00222 -0.00255 2.02978 R12 2.03311 -0.00030 0.00000 0.00006 0.00006 2.03317 R13 3.84800 -0.01163 0.00000 0.00881 0.00872 3.85672 R14 4.64878 -0.00097 0.00000 -0.11996 -0.12054 4.52824 R15 4.52792 0.00510 0.00000 -0.00208 -0.00146 4.52646 R16 2.03559 -0.00042 0.00000 -0.00195 -0.00195 2.03364 R17 2.01509 0.01573 0.00000 0.01821 0.01793 2.03302 R18 2.62219 0.00444 0.00000 0.00884 0.00884 2.63103 R19 2.03443 -0.00015 0.00000 -0.00097 -0.00097 2.03347 R20 2.62905 -0.00641 0.00000 -0.00893 -0.00895 2.62010 R21 2.04629 -0.00981 0.00000 -0.01381 -0.01353 2.03276 R22 2.03334 0.00026 0.00000 0.00014 0.00014 2.03348 A1 1.97512 0.00194 0.00000 0.00958 0.00952 1.98464 A2 2.07308 -0.00065 0.00000 0.00039 0.00034 2.07341 A3 2.09077 -0.00560 0.00000 -0.01966 -0.02003 2.07074 A4 2.05612 0.00148 0.00000 0.00449 0.00455 2.06067 A5 2.11044 -0.00144 0.00000 -0.00532 -0.00533 2.10510 A6 2.06005 -0.00003 0.00000 0.00422 0.00413 2.06418 A7 2.06785 0.00354 0.00000 0.00716 0.00741 2.07525 A8 2.07988 0.00016 0.00000 0.00139 0.00132 2.08120 A9 1.99194 -0.00063 0.00000 0.00003 -0.00004 1.99190 A10 1.97743 -0.00330 0.00000 0.00127 0.00109 1.97852 A11 2.05410 0.00017 0.00000 0.00821 0.00805 2.06215 A12 2.09873 -0.00214 0.00000 -0.02503 -0.02487 2.07386 A13 2.04120 0.00554 0.00000 0.01440 0.01434 2.05553 A14 2.12654 -0.00272 0.00000 -0.01419 -0.01421 2.11233 A15 2.05936 -0.00301 0.00000 0.00314 0.00319 2.06255 A16 2.08155 -0.00055 0.00000 -0.00140 -0.00180 2.07976 A17 2.07304 0.00047 0.00000 0.00359 0.00352 2.07656 A18 1.97565 0.00419 0.00000 0.01351 0.01343 1.98908 D1 0.31131 0.00246 0.00000 0.01153 0.01152 0.32283 D2 3.09096 0.00251 0.00000 0.02290 0.02288 3.11384 D3 2.86418 -0.00488 0.00000 -0.00322 -0.00364 2.86055 D4 -0.63935 -0.00483 0.00000 0.00814 0.00772 -0.63163 D5 0.64673 -0.00453 0.00000 -0.02906 -0.02954 0.61720 D6 -3.07679 0.00090 0.00000 -0.01326 -0.01326 -3.09004 D7 -2.85759 -0.00418 0.00000 -0.01763 -0.01808 -2.87566 D8 -0.29792 0.00126 0.00000 -0.00183 -0.00180 -0.29972 D9 0.32793 -0.00264 0.00000 0.00464 0.00458 0.33251 D10 3.10871 -0.00375 0.00000 0.01594 0.01591 3.12462 D11 2.86562 -0.01311 0.00000 -0.02228 -0.02191 2.84370 D12 -0.63679 -0.01422 0.00000 -0.01099 -0.01058 -0.64738 D13 0.67995 -0.01301 0.00000 -0.05369 -0.05335 0.62660 D14 -3.06598 -0.00428 0.00000 -0.02120 -0.02116 -3.08715 D15 -2.82604 -0.01246 0.00000 -0.04011 -0.03980 -2.86585 D16 -0.28879 -0.00372 0.00000 -0.00762 -0.00761 -0.29641 Item Value Threshold Converged? Maximum Force 0.021485 0.000450 NO RMS Force 0.006990 0.000300 NO Maximum Displacement 0.148757 0.001800 NO RMS Displacement 0.056998 0.001200 NO Predicted change in Energy=-2.594787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057830 -1.705236 1.387498 2 1 0 -1.953713 -2.301553 1.380343 3 1 0 -1.030924 -0.974015 2.176785 4 6 0 0.139327 -2.287240 0.974897 5 1 0 0.088679 -3.187965 0.388566 6 6 0 1.309595 -1.544556 0.937911 7 1 0 1.472654 -0.794841 1.689617 8 1 0 2.211258 -2.002357 0.570490 9 6 0 -1.439560 -0.395174 -0.097736 10 1 0 -2.333606 0.093473 0.248698 11 1 0 -1.624039 -1.132094 -0.859526 12 6 0 -0.264079 0.348809 -0.154144 13 1 0 -0.215000 1.253619 0.426223 14 6 0 0.926294 -0.226219 -0.572155 15 1 0 0.905218 -0.966652 -1.352173 16 1 0 1.825187 0.365069 -0.554950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076221 0.000000 3 H 1.076282 1.802281 0.000000 4 C 1.393611 2.131995 2.130395 0.000000 5 H 2.123872 2.437358 3.058238 1.075944 0.000000 6 C 2.415087 3.379048 2.708940 1.386534 2.119719 7 H 2.706186 3.755772 2.556822 2.125051 3.055350 8 H 3.382708 4.253511 3.761571 2.130165 2.438053 9 C 2.016905 2.466446 2.382328 2.687627 3.220511 10 H 2.481900 2.676022 2.560084 3.508640 4.081037 11 H 2.387092 2.548202 3.097735 2.794447 2.952583 12 C 2.688086 3.497704 2.787677 2.895898 3.595518 13 H 3.223234 4.070960 2.948314 3.600594 4.452113 14 C 3.156656 4.051382 3.456381 2.694530 3.224364 15 H 3.450342 4.173977 4.025201 2.783127 2.937880 16 H 4.046116 5.013613 4.172876 3.495325 4.065677 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.075907 1.804460 0.000000 9 C 3.154599 3.440255 4.044507 0.000000 10 H 4.053525 4.165689 5.015161 1.076155 0.000000 11 H 3.465128 4.025094 4.184711 1.075829 1.798238 12 C 2.693300 2.779142 3.490039 1.392282 2.123774 13 H 3.227382 2.939478 4.063117 2.119575 2.421970 14 C 2.040889 2.395298 2.472132 2.418860 3.376825 15 H 2.396242 3.099030 2.544613 2.719960 3.765186 16 H 2.478131 2.551029 2.649598 3.383133 4.244428 11 12 13 14 15 11 H 0.000000 12 C 2.130758 0.000000 13 H 3.054532 1.076064 0.000000 14 C 2.721652 1.386499 2.118781 0.000000 15 H 2.582095 2.129076 3.057316 1.075691 0.000000 16 H 3.772456 2.127427 2.431992 1.076070 1.804269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975010 1.211339 -0.252044 2 1 0 1.309211 2.128582 0.200976 3 1 0 0.816771 1.285683 -1.314030 4 6 0 1.422974 0.000860 0.273524 5 1 0 1.827704 0.000645 1.270444 6 6 0 0.990528 -1.203686 -0.259893 7 1 0 0.819154 -1.271135 -1.318101 8 1 0 1.312591 -2.124921 0.193072 9 6 0 -0.978344 1.207703 0.250250 10 1 0 -1.335923 2.115288 -0.204213 11 1 0 -0.826560 1.293284 1.311874 12 6 0 -1.421689 -0.005772 -0.268761 13 1 0 -1.833307 -0.005454 -1.262987 14 6 0 -0.983540 -1.211139 0.258017 15 1 0 -0.811689 -1.288763 1.317051 16 1 0 -1.307588 -2.129044 -0.200644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866258 3.9942733 2.4504785 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 231.2400361209 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) = -231.619210107 A.U. after 14 cycles Convg = 0.2777D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744720 0.005343813 -0.000150918 2 1 -0.000061672 0.000438247 -0.000374046 3 1 0.000064543 -0.001639661 -0.000288027 4 6 0.000902842 0.001720757 -0.001946424 5 1 0.000046828 0.000147202 -0.000163571 6 6 -0.001034202 -0.001520930 0.002893192 7 1 0.000343094 -0.000126796 -0.000236957 8 1 -0.000108224 0.000157508 0.000062861 9 6 -0.000864274 -0.004247924 -0.001587064 10 1 -0.000298449 -0.001325578 0.001688870 11 1 0.000583367 0.000709018 0.000372569 12 6 0.003030303 -0.000743055 0.001523474 13 1 0.000472464 -0.000127697 0.000199593 14 6 -0.002378720 0.000854028 -0.003327804 15 1 -0.000048578 0.000800268 0.001131906 16 1 0.000095398 -0.000439199 0.000202346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005343813 RMS 0.001519315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008682274 RMS 0.001611261 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.18326 0.00896 0.01292 0.02002 0.02221 Eigenvalues --- 0.02370 0.02390 0.02508 0.03073 0.03820 Eigenvalues --- 0.04596 0.04760 0.05543 0.06511 0.11604 Eigenvalues --- 0.11979 0.12238 0.12311 0.12448 0.12941 Eigenvalues --- 0.14348 0.15338 0.15609 0.18142 0.19807 Eigenvalues --- 0.21818 0.26961 0.28943 0.37921 0.39115 Eigenvalues --- 0.39303 0.40091 0.40161 0.40266 0.40301 Eigenvalues --- 0.40409 0.44770 0.46801 0.49725 0.52209 Eigenvalues --- 0.58104 1.038291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R20 R3 1 0.60504 -0.57931 0.17959 0.17529 -0.17226 R18 D15 D13 R9 D12 1 -0.16435 0.14211 0.13639 0.13198 0.11563 RFO step: Lambda0=2.265214581D-04 Lambda=-5.11791568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01841560 RMS(Int)= 0.00018317 Iteration 2 RMS(Cart)= 0.00017819 RMS(Int)= 0.00008226 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03376 -0.00019 0.00000 -0.00017 -0.00017 2.03360 R2 2.03388 -0.00224 0.00000 -0.00410 -0.00410 2.02978 R3 2.63354 0.00029 0.00000 -0.00743 -0.00743 2.62612 R4 3.81140 -0.00868 0.00000 -0.00820 -0.00817 3.80323 R5 4.51095 0.00366 0.00000 -0.01517 -0.01513 4.49582 R6 4.50195 0.00169 0.00000 0.00238 0.00237 4.50432 R7 2.03324 -0.00004 0.00000 -0.00005 -0.00005 2.03319 R8 2.62017 -0.00155 0.00000 0.00567 0.00568 2.62585 R9 5.28074 -0.00118 0.00000 -0.04640 -0.04646 5.23428 R10 5.25935 -0.00063 0.00000 -0.04844 -0.04850 5.21084 R11 2.02978 -0.00053 0.00000 -0.00038 -0.00034 2.02944 R12 2.03317 -0.00018 0.00000 0.00013 0.00013 2.03330 R13 3.85672 0.00001 0.00000 -0.04836 -0.04832 3.80840 R14 4.52824 0.00192 0.00000 -0.01749 -0.01740 4.51084 R15 4.52646 0.00063 0.00000 0.00237 0.00230 4.52876 R16 2.03364 0.00019 0.00000 0.00017 0.00017 2.03381 R17 2.03302 -0.00249 0.00000 -0.00498 -0.00498 2.02804 R18 2.63103 0.00148 0.00000 -0.00473 -0.00471 2.62632 R19 2.03347 0.00002 0.00000 -0.00049 -0.00049 2.03298 R20 2.62010 -0.00180 0.00000 0.00611 0.00614 2.62624 R21 2.03276 -0.00222 0.00000 -0.00509 -0.00512 2.02765 R22 2.03348 -0.00016 0.00000 -0.00012 -0.00012 2.03336 A1 1.98464 -0.00016 0.00000 0.00122 0.00116 1.98579 A2 2.07341 0.00037 0.00000 0.00394 0.00389 2.07730 A3 2.07074 0.00030 0.00000 0.00457 0.00451 2.07525 A4 2.06067 0.00001 0.00000 0.00221 0.00221 2.06288 A5 2.10510 0.00023 0.00000 -0.00172 -0.00174 2.10337 A6 2.06418 -0.00025 0.00000 -0.00099 -0.00098 2.06319 A7 2.07525 0.00078 0.00000 -0.00043 -0.00050 2.07475 A8 2.08120 -0.00011 0.00000 -0.00333 -0.00337 2.07783 A9 1.99190 -0.00034 0.00000 -0.00478 -0.00483 1.98707 A10 1.97852 -0.00047 0.00000 0.00658 0.00621 1.98473 A11 2.06215 0.00178 0.00000 0.01531 0.01501 2.07715 A12 2.07386 0.00091 0.00000 0.00273 0.00246 2.07632 A13 2.05553 0.00078 0.00000 0.00832 0.00830 2.06383 A14 2.11233 -0.00060 0.00000 -0.01073 -0.01068 2.10165 A15 2.06255 -0.00020 0.00000 0.00190 0.00187 2.06443 A16 2.07976 0.00080 0.00000 -0.00426 -0.00422 2.07554 A17 2.07656 0.00037 0.00000 0.00206 0.00203 2.07859 A18 1.98908 -0.00033 0.00000 -0.00157 -0.00160 1.98747 D1 0.32283 -0.00044 0.00000 -0.00578 -0.00578 0.31705 D2 3.11384 -0.00051 0.00000 -0.00756 -0.00759 3.10625 D3 2.86055 0.00040 0.00000 0.01173 0.01175 2.87230 D4 -0.63163 0.00033 0.00000 0.00996 0.00995 -0.62168 D5 0.61720 -0.00043 0.00000 0.00435 0.00440 0.62159 D6 -3.09004 0.00010 0.00000 -0.01350 -0.01348 -3.10352 D7 -2.87566 -0.00045 0.00000 0.00319 0.00322 -2.87245 D8 -0.29972 0.00008 0.00000 -0.01466 -0.01466 -0.31438 D9 0.33251 -0.00175 0.00000 -0.01953 -0.01960 0.31291 D10 3.12462 -0.00186 0.00000 -0.02065 -0.02074 3.10388 D11 2.84370 0.00177 0.00000 0.02379 0.02386 2.86757 D12 -0.64738 0.00166 0.00000 0.02267 0.02272 -0.62465 D13 0.62660 -0.00115 0.00000 -0.00840 -0.00842 0.61818 D14 -3.08715 0.00034 0.00000 -0.01604 -0.01604 -3.10319 D15 -2.86585 -0.00107 0.00000 -0.00830 -0.00831 -2.87415 D16 -0.29641 0.00042 0.00000 -0.01594 -0.01593 -0.31234 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.046079 0.001800 NO RMS Displacement 0.018403 0.001200 NO Predicted change in Energy=-1.449605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056765 -1.697472 1.386079 2 1 0 -1.956156 -2.288102 1.368372 3 1 0 -1.032073 -0.969686 2.175660 4 6 0 0.136171 -2.273097 0.965636 5 1 0 0.086649 -3.165952 0.367341 6 6 0 1.307800 -1.526625 0.935957 7 1 0 1.472147 -0.788896 1.698897 8 1 0 2.210691 -1.985621 0.572868 9 6 0 -1.437070 -0.397477 -0.102501 10 1 0 -2.335562 0.069251 0.262440 11 1 0 -1.612141 -1.138553 -0.858741 12 6 0 -0.262210 0.343709 -0.145696 13 1 0 -0.204989 1.242096 0.443355 14 6 0 0.924430 -0.242638 -0.569339 15 1 0 0.889980 -0.978554 -1.349427 16 1 0 1.828559 0.340685 -0.560561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076132 0.000000 3 H 1.074114 1.801073 0.000000 4 C 1.389681 2.130787 2.127871 0.000000 5 H 2.121710 2.438388 3.056982 1.075918 0.000000 6 C 2.413083 3.379385 2.705929 1.389538 2.121775 7 H 2.705321 3.756345 2.555603 2.127288 3.056639 8 H 3.379439 4.252873 3.757204 2.130854 2.438643 9 C 2.012582 2.450996 2.383581 2.670946 3.194827 10 H 2.453405 2.631378 2.537495 3.477146 4.042851 11 H 2.379085 2.529791 3.093959 2.769862 2.915392 12 C 2.672840 3.476821 2.776038 2.870791 3.564075 13 H 3.202391 4.047782 2.928639 3.570119 4.418339 14 C 3.140913 4.029444 3.448408 2.664632 3.181982 15 H 3.433606 4.147509 4.015047 2.757460 2.894364 16 H 4.033434 4.995535 4.169796 3.467753 4.023898 6 7 8 9 10 6 C 0.000000 7 H 1.073933 0.000000 8 H 1.075975 1.801538 0.000000 9 C 3.144468 3.444094 4.035403 0.000000 10 H 4.034170 4.159143 4.998727 1.076246 0.000000 11 H 3.449289 4.022015 4.169061 1.073193 1.799771 12 C 2.670778 2.773682 3.472370 1.389790 2.130889 13 H 3.193275 2.917893 4.033663 2.122306 2.438777 14 C 2.015318 2.396515 2.448896 2.412176 3.378858 15 H 2.387034 3.109207 2.540409 2.703263 3.755014 16 H 2.449000 2.551105 2.615795 3.379206 4.253341 11 12 13 14 15 11 H 0.000000 12 C 2.127874 0.000000 13 H 3.056636 1.075804 0.000000 14 C 2.705662 1.389745 2.122634 0.000000 15 H 2.554796 2.127179 3.056846 1.072984 0.000000 16 H 3.757056 2.131535 2.440432 1.076008 1.801008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946457 1.228541 0.252367 2 1 0 -1.249597 2.153318 -0.206930 3 1 0 -0.793086 1.301617 1.312960 4 6 0 -1.406309 0.029515 -0.278752 5 1 0 -1.794639 0.033744 -1.282137 6 6 0 -1.001062 -1.183898 0.263668 7 1 0 -0.851006 -1.253302 1.324798 8 1 0 -1.343408 -2.098479 -0.188065 9 6 0 1.001589 1.185035 -0.251332 10 1 0 1.348389 2.095032 0.206860 11 1 0 0.847124 1.266549 -1.310218 12 6 0 1.409367 -0.033813 0.277482 13 1 0 1.805848 -0.047904 1.277461 14 6 0 0.943722 -1.226418 -0.263129 15 1 0 0.780334 -1.287347 -1.321848 16 1 0 1.244943 -2.156996 0.185295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885971 4.0562986 2.4801698 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 231.9834249567 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) = -231.619278918 A.U. after 13 cycles Convg = 0.8989D-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 0.000170903 0.000145226 0.000192519 2 1 0.000131411 -0.000016053 -0.000034712 3 1 0.000180792 -0.000257973 0.000416748 4 6 0.000371666 -0.000817928 0.001364886 5 1 0.000041019 0.000057643 0.000031044 6 6 -0.000800118 -0.001150298 -0.000559283 7 1 -0.000003121 0.000390827 -0.000095173 8 1 -0.000004098 -0.000211409 0.000205600 9 6 -0.000033568 0.000351001 0.000285430 10 1 0.000193316 0.000008708 0.000048812 11 1 -0.000056568 -0.000065696 -0.001050875 12 6 0.000058549 0.000282127 -0.001202233 13 1 0.000092186 -0.000111385 0.000048408 14 6 -0.000142637 0.001497504 0.001437800 15 1 -0.000024078 -0.000369331 -0.000805143 16 1 -0.000175655 0.000267036 -0.000283827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497504 RMS 0.000535942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002418511 RMS 0.000517818 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 17 Eigenvalues --- -0.17478 0.01036 0.01742 0.01992 0.02268 Eigenvalues --- 0.02328 0.02375 0.02631 0.03221 0.04381 Eigenvalues --- 0.04747 0.04872 0.05728 0.06525 0.11627 Eigenvalues --- 0.11943 0.12253 0.12321 0.12452 0.12903 Eigenvalues --- 0.14336 0.15325 0.15611 0.18141 0.20000 Eigenvalues --- 0.21819 0.27040 0.30348 0.37788 0.39119 Eigenvalues --- 0.39301 0.40063 0.40165 0.40272 0.40300 Eigenvalues --- 0.40397 0.46224 0.46824 0.49831 0.52275 Eigenvalues --- 0.58156 1.043711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R20 R3 1 0.61071 -0.57763 0.17870 0.17396 -0.17127 D13 R18 D15 R9 D11 1 0.16749 -0.16386 0.15461 0.12651 0.11891 RFO step: Lambda0=8.428913657D-06 Lambda=-9.04054207D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00906282 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 -0.00010 0.00000 -0.00017 -0.00017 2.03342 R2 2.02978 -0.00001 0.00000 0.00026 0.00026 2.03004 R3 2.62612 -0.00023 0.00000 -0.00043 -0.00043 2.62569 R4 3.80323 0.00036 0.00000 0.01268 0.01268 3.81591 R5 4.49582 0.00045 0.00000 0.02118 0.02119 4.51701 R6 4.50432 0.00027 0.00000 0.01473 0.01473 4.51905 R7 2.03319 -0.00007 0.00000 -0.00007 -0.00007 2.03312 R8 2.62585 -0.00066 0.00000 0.00008 0.00009 2.62593 R9 5.23428 0.00003 0.00000 0.01115 0.01115 5.24543 R10 5.21084 0.00077 0.00000 0.03103 0.03102 5.24186 R11 2.02944 0.00073 0.00000 0.00078 0.00079 2.03023 R12 2.03330 0.00002 0.00000 0.00011 0.00011 2.03341 R13 3.80840 0.00242 0.00000 0.00705 0.00705 3.81545 R14 4.51084 -0.00103 0.00000 0.00404 0.00405 4.51490 R15 4.52876 -0.00096 0.00000 -0.00826 -0.00827 4.52048 R16 2.03381 -0.00014 0.00000 -0.00034 -0.00034 2.03347 R17 2.02804 0.00054 0.00000 0.00142 0.00142 2.02946 R18 2.62632 -0.00022 0.00000 -0.00049 -0.00049 2.62584 R19 2.03298 -0.00006 0.00000 0.00011 0.00011 2.03309 R20 2.62624 -0.00067 0.00000 -0.00022 -0.00022 2.62602 R21 2.02765 0.00119 0.00000 0.00265 0.00265 2.03030 R22 2.03336 -0.00001 0.00000 0.00008 0.00008 2.03344 A1 1.98579 0.00013 0.00000 0.00055 0.00055 1.98635 A2 2.07730 -0.00008 0.00000 -0.00013 -0.00013 2.07717 A3 2.07525 -0.00022 0.00000 -0.00044 -0.00044 2.07480 A4 2.06288 0.00025 0.00000 0.00003 0.00003 2.06291 A5 2.10337 -0.00051 0.00000 -0.00045 -0.00045 2.10291 A6 2.06319 0.00017 0.00000 -0.00056 -0.00056 2.06263 A7 2.07475 -0.00017 0.00000 -0.00054 -0.00055 2.07420 A8 2.07783 -0.00025 0.00000 -0.00120 -0.00121 2.07662 A9 1.98707 0.00006 0.00000 -0.00074 -0.00074 1.98633 A10 1.98473 0.00024 0.00000 0.00157 0.00156 1.98629 A11 2.07715 -0.00003 0.00000 -0.00073 -0.00073 2.07642 A12 2.07632 -0.00036 0.00000 -0.00139 -0.00138 2.07494 A13 2.06383 0.00024 0.00000 -0.00083 -0.00083 2.06300 A14 2.10165 -0.00037 0.00000 0.00165 0.00166 2.10331 A15 2.06443 0.00004 0.00000 -0.00173 -0.00173 2.06269 A16 2.07554 -0.00061 0.00000 -0.00079 -0.00079 2.07475 A17 2.07859 -0.00016 0.00000 -0.00181 -0.00182 2.07677 A18 1.98747 0.00029 0.00000 -0.00100 -0.00102 1.98646 D1 0.31705 0.00014 0.00000 -0.00099 -0.00099 0.31605 D2 3.10625 -0.00009 0.00000 -0.00420 -0.00420 3.10205 D3 2.87230 -0.00012 0.00000 -0.00085 -0.00085 2.87145 D4 -0.62168 -0.00035 0.00000 -0.00405 -0.00406 -0.62574 D5 0.62159 0.00051 0.00000 0.00478 0.00479 0.62638 D6 -3.10352 -0.00013 0.00000 -0.00004 -0.00003 -3.10356 D7 -2.87245 0.00030 0.00000 0.00169 0.00170 -2.87075 D8 -0.31438 -0.00035 0.00000 -0.00312 -0.00312 -0.31750 D9 0.31291 0.00011 0.00000 0.00244 0.00244 0.31535 D10 3.10388 -0.00016 0.00000 -0.00080 -0.00080 3.10308 D11 2.86757 -0.00009 0.00000 0.00194 0.00194 2.86951 D12 -0.62465 -0.00036 0.00000 -0.00129 -0.00129 -0.62595 D13 0.61818 0.00052 0.00000 0.00584 0.00583 0.62401 D14 -3.10319 -0.00028 0.00000 -0.00119 -0.00119 -3.10438 D15 -2.87415 0.00029 0.00000 0.00278 0.00277 -2.87138 D16 -0.31234 -0.00052 0.00000 -0.00425 -0.00425 -0.31658 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.023728 0.001800 NO RMS Displacement 0.009078 0.001200 NO Predicted change in Energy=-4.108429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055690 -1.696661 1.391446 2 1 0 -1.956860 -2.284500 1.377151 3 1 0 -1.026772 -0.966304 2.178692 4 6 0 0.134448 -2.277376 0.970823 5 1 0 0.081052 -3.172460 0.376270 6 6 0 1.307138 -1.532898 0.932186 7 1 0 1.476779 -0.793270 1.692712 8 1 0 2.207505 -1.996844 0.568945 9 6 0 -1.437225 -0.398946 -0.107860 10 1 0 -2.337310 0.065669 0.255315 11 1 0 -1.607482 -1.139670 -0.866608 12 6 0 -0.264448 0.345249 -0.147474 13 1 0 -0.211071 1.241950 0.444610 14 6 0 0.925981 -0.235789 -0.567411 15 1 0 0.897000 -0.968325 -1.352813 16 1 0 1.826416 0.353241 -0.555642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 H 1.074251 1.801436 0.000000 4 C 1.389454 2.130427 2.127508 0.000000 5 H 2.121497 2.437893 3.056653 1.075881 0.000000 6 C 2.412612 3.378843 2.705909 1.389584 2.121437 7 H 2.705601 3.756756 2.556146 2.127333 3.056406 8 H 3.378618 4.251808 3.756839 2.130204 2.437416 9 C 2.019294 2.455726 2.391377 2.676231 3.198739 10 H 2.457468 2.631834 2.545949 3.480143 4.043339 11 H 2.390297 2.543060 3.105017 2.775760 2.920296 12 C 2.676515 3.479125 2.777113 2.878866 3.573228 13 H 3.200830 4.043916 2.923832 3.575184 4.424593 14 C 3.146155 4.036001 3.447895 2.675961 3.198199 15 H 3.445929 4.162875 4.021496 2.773875 2.917826 16 H 4.037300 5.000654 4.166349 3.480373 4.042935 6 7 8 9 10 6 C 0.000000 7 H 1.074349 0.000000 8 H 1.076034 1.801499 0.000000 9 C 3.146279 3.448038 4.036756 0.000000 10 H 4.036778 4.165472 5.000766 1.076065 0.000000 11 H 3.447506 4.022782 4.165295 1.073945 1.801167 12 C 2.676375 2.777477 3.479828 1.389532 2.130061 13 H 3.200386 2.923819 4.044101 2.121606 2.437285 14 C 2.019051 2.392138 2.456608 2.412996 3.378879 15 H 2.389180 3.105159 2.543311 2.706050 3.757124 16 H 2.457805 2.547907 2.633026 3.379001 4.251701 11 12 13 14 15 11 H 0.000000 12 C 2.127410 0.000000 13 H 3.056365 1.075865 0.000000 14 C 2.706464 1.389631 2.121506 0.000000 15 H 2.556987 2.127741 3.056774 1.074386 0.000000 16 H 3.757278 2.130347 2.437553 1.076048 1.801620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974320 1.208076 0.256821 2 1 0 -1.296054 2.128349 -0.198645 3 1 0 -0.820067 1.279891 1.317510 4 6 0 -1.412330 0.002558 -0.277460 5 1 0 -1.803689 0.003005 -1.279637 6 6 0 -0.978617 -1.204533 0.257113 7 1 0 -0.825363 -1.276249 1.318054 8 1 0 -1.305091 -2.123449 -0.197701 9 6 0 0.978614 1.204706 -0.256586 10 1 0 1.305624 2.123289 0.198592 11 1 0 0.823583 1.277442 -1.316790 12 6 0 1.412624 -0.002636 0.277043 13 1 0 1.806674 -0.003650 1.278147 14 6 0 0.973922 -1.208285 -0.256834 15 1 0 0.816879 -1.279536 -1.317290 16 1 0 1.298150 -2.128406 0.197184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897648 4.0359946 2.4720287 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 231.7672353226 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) = -231.619320949 A.U. after 11 cycles Convg = 0.9469D-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 0.000096171 -0.000086925 0.000046248 2 1 0.000048260 -0.000015734 0.000019452 3 1 0.000024889 -0.000027031 0.000013608 4 6 -0.000025375 0.000149831 0.000017660 5 1 -0.000015412 0.000001736 0.000038124 6 6 -0.000099597 -0.000058513 0.000243772 7 1 0.000005813 -0.000024424 -0.000068444 8 1 -0.000014160 0.000049219 -0.000039229 9 6 0.000217782 0.000346136 0.000010091 10 1 0.000028830 -0.000067755 0.000051259 11 1 -0.000014965 -0.000103050 -0.000194412 12 6 0.000025135 -0.000164593 -0.000117895 13 1 -0.000012577 -0.000027675 0.000003247 14 6 -0.000237715 -0.000117162 -0.000052111 15 1 -0.000028376 0.000221651 -0.000048189 16 1 0.000001297 -0.000075710 0.000076820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346136 RMS 0.000105495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287885 RMS 0.000096167 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 17 18 Eigenvalues --- -0.16730 0.00925 0.01747 0.01956 0.02269 Eigenvalues --- 0.02293 0.02373 0.02638 0.03244 0.04357 Eigenvalues --- 0.04757 0.05012 0.06051 0.06513 0.11616 Eigenvalues --- 0.11761 0.12252 0.12344 0.12441 0.12797 Eigenvalues --- 0.14403 0.15284 0.15602 0.18133 0.19964 Eigenvalues --- 0.21833 0.27028 0.30853 0.37822 0.39122 Eigenvalues --- 0.39303 0.40071 0.40165 0.40274 0.40301 Eigenvalues --- 0.40393 0.46767 0.47024 0.49756 0.52211 Eigenvalues --- 0.58145 1.040531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R3 R20 1 0.61798 -0.57241 0.17706 -0.17490 0.17101 R18 D13 D15 D11 R9 1 -0.16817 0.15949 0.15118 0.12540 0.11623 RFO step: Lambda0=8.310625195D-08 Lambda=-5.20600775D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216572 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00003 0.00000 -0.00009 -0.00009 2.03333 R2 2.03004 0.00001 0.00000 0.00013 0.00013 2.03017 R3 2.62569 -0.00016 0.00000 0.00005 0.00005 2.62574 R4 3.81591 0.00007 0.00000 0.00226 0.00226 3.81817 R5 4.51701 0.00016 0.00000 0.00475 0.00475 4.52175 R6 4.51905 -0.00003 0.00000 0.00139 0.00139 4.52044 R7 2.03312 -0.00002 0.00000 -0.00004 -0.00004 2.03308 R8 2.62593 -0.00015 0.00000 -0.00090 -0.00090 2.62503 R9 5.24543 -0.00004 0.00000 0.00599 0.00599 5.25142 R10 5.24186 0.00002 0.00000 0.00956 0.00956 5.25143 R11 2.03023 -0.00007 0.00000 -0.00018 -0.00018 2.03005 R12 2.03341 -0.00002 0.00000 -0.00010 -0.00010 2.03331 R13 3.81545 -0.00019 0.00000 0.00391 0.00391 3.81936 R14 4.51490 0.00025 0.00000 0.01045 0.01045 4.52534 R15 4.52048 0.00000 0.00000 -0.00114 -0.00114 4.51935 R16 2.03347 -0.00004 0.00000 -0.00007 -0.00007 2.03340 R17 2.02946 0.00014 0.00000 0.00108 0.00108 2.03054 R18 2.62584 -0.00027 0.00000 -0.00041 -0.00041 2.62543 R19 2.03309 -0.00002 0.00000 -0.00004 -0.00004 2.03305 R20 2.62602 -0.00029 0.00000 -0.00125 -0.00126 2.62477 R21 2.03030 -0.00026 0.00000 -0.00060 -0.00060 2.02969 R22 2.03344 -0.00004 0.00000 -0.00010 -0.00010 2.03334 A1 1.98635 0.00003 0.00000 0.00023 0.00023 1.98658 A2 2.07717 -0.00004 0.00000 -0.00044 -0.00044 2.07672 A3 2.07480 -0.00005 0.00000 -0.00065 -0.00065 2.07416 A4 2.06291 -0.00003 0.00000 -0.00030 -0.00030 2.06262 A5 2.10291 0.00001 0.00000 0.00036 0.00036 2.10327 A6 2.06263 0.00002 0.00000 0.00035 0.00034 2.06297 A7 2.07420 0.00004 0.00000 0.00092 0.00091 2.07511 A8 2.07662 0.00004 0.00000 0.00130 0.00129 2.07791 A9 1.98633 -0.00003 0.00000 0.00069 0.00068 1.98701 A10 1.98629 -0.00001 0.00000 -0.00026 -0.00026 1.98603 A11 2.07642 0.00007 0.00000 0.00061 0.00061 2.07704 A12 2.07494 0.00000 0.00000 0.00008 0.00008 2.07502 A13 2.06300 0.00003 0.00000 -0.00016 -0.00016 2.06283 A14 2.10331 -0.00013 0.00000 -0.00066 -0.00066 2.10265 A15 2.06269 0.00007 0.00000 0.00039 0.00039 2.06309 A16 2.07475 0.00000 0.00000 0.00060 0.00059 2.07534 A17 2.07677 0.00006 0.00000 0.00030 0.00030 2.07707 A18 1.98646 0.00000 0.00000 -0.00050 -0.00050 1.98596 D1 0.31605 0.00003 0.00000 -0.00010 -0.00010 0.31596 D2 3.10205 0.00004 0.00000 0.00125 0.00125 3.10330 D3 2.87145 -0.00005 0.00000 -0.00159 -0.00159 2.86986 D4 -0.62574 -0.00005 0.00000 -0.00025 -0.00025 -0.62598 D5 0.62638 -0.00002 0.00000 -0.00277 -0.00277 0.62361 D6 -3.10356 0.00006 0.00000 0.00274 0.00274 -3.10082 D7 -2.87075 -0.00003 0.00000 -0.00156 -0.00156 -2.87231 D8 -0.31750 0.00005 0.00000 0.00395 0.00396 -0.31355 D9 0.31535 -0.00004 0.00000 0.00066 0.00066 0.31601 D10 3.10308 -0.00010 0.00000 -0.00062 -0.00062 3.10246 D11 2.86951 0.00007 0.00000 0.00136 0.00136 2.87087 D12 -0.62595 0.00001 0.00000 0.00008 0.00009 -0.62586 D13 0.62401 0.00001 0.00000 0.00288 0.00288 0.62689 D14 -3.10438 0.00012 0.00000 0.00345 0.00345 -3.10093 D15 -2.87138 -0.00006 0.00000 0.00149 0.00150 -2.86989 D16 -0.31658 0.00005 0.00000 0.00206 0.00206 -0.31453 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006904 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-2.561859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055921 -1.696876 1.391446 2 1 0 -1.956439 -2.285644 1.377961 3 1 0 -1.026981 -0.966154 2.178449 4 6 0 0.134631 -2.277601 0.971918 5 1 0 0.081517 -3.173791 0.379043 6 6 0 1.307006 -1.533515 0.933299 7 1 0 1.476000 -0.791367 1.691376 8 1 0 2.207592 -1.995845 0.568696 9 6 0 -1.436957 -0.398272 -0.108827 10 1 0 -2.336940 0.065469 0.255603 11 1 0 -1.607814 -1.138362 -0.868866 12 6 0 -0.264064 0.345376 -0.147687 13 1 0 -0.209911 1.240561 0.446576 14 6 0 0.925025 -0.236102 -0.568613 15 1 0 0.895925 -0.965526 -1.356467 16 1 0 1.826791 0.350717 -0.553564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074321 1.801590 0.000000 4 C 1.389482 2.130142 2.127194 0.000000 5 H 2.121322 2.437192 3.056190 1.075862 0.000000 6 C 2.412469 3.378386 2.705511 1.389107 2.121209 7 H 2.705648 3.756692 2.555916 2.127389 3.056591 8 H 3.378878 4.251829 3.756865 2.130527 2.437975 9 C 2.020489 2.458164 2.392113 2.677644 3.201138 10 H 2.457033 2.632908 2.545109 3.480194 4.044377 11 H 2.392808 2.546767 3.106952 2.778932 2.924737 12 C 2.677080 3.480517 2.777241 2.879667 3.575109 13 H 3.199538 4.043755 2.921743 3.573816 4.424477 14 C 3.146400 4.036410 3.448138 2.676878 3.199933 15 H 3.449000 4.166027 4.024078 2.778936 2.924327 16 H 4.035558 4.999401 4.164380 3.478298 4.042016 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.075983 1.801778 0.000000 9 C 3.147083 3.446821 4.036584 0.000000 10 H 4.036628 4.163428 4.999982 1.076028 0.000000 11 H 3.449655 4.023078 4.166436 1.074516 1.801462 12 C 2.677130 2.775277 3.479023 1.389316 2.130213 13 H 3.198974 2.918999 4.041480 2.121294 2.437532 14 C 2.021120 2.391535 2.456653 2.411775 3.377972 15 H 2.394708 3.107437 2.547210 2.705683 3.756746 16 H 2.455864 2.543062 2.628846 3.377991 4.251209 11 12 13 14 15 11 H 0.000000 12 C 2.127731 0.000000 13 H 3.056762 1.075843 0.000000 14 C 2.705457 1.388967 2.121137 0.000000 15 H 2.556626 2.127248 3.056249 1.074067 0.000000 16 H 3.756765 2.129892 2.437264 1.075995 1.801016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975284 1.207701 -0.256119 2 1 0 1.298592 2.127362 0.199356 3 1 0 0.821288 1.279527 -1.316917 4 6 0 1.412953 0.001727 0.277483 5 1 0 1.805583 0.002055 1.279142 6 6 0 0.979140 -1.204765 -0.257122 7 1 0 0.822968 -1.276388 -1.317548 8 1 0 1.302767 -2.124465 0.198025 9 6 0 -0.979142 1.204726 0.256315 10 1 0 -1.303916 2.123704 -0.199576 11 1 0 -0.826045 1.277656 1.317365 12 6 0 -1.412646 -0.002289 -0.277904 13 1 0 -1.803514 -0.003300 -1.280230 14 6 0 -0.975381 -1.207047 0.257435 15 1 0 -0.822942 -1.278968 1.318193 16 1 0 -1.296026 -2.127497 -0.198332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911339 4.0324118 2.4713268 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 231.7502086395 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) = -231.619321131 A.U. after 14 cycles Convg = 0.8508D-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 0.000086769 0.000147881 0.000033591 2 1 -0.000025078 0.000043649 -0.000029829 3 1 -0.000044211 -0.000033262 -0.000029824 4 6 -0.000000903 0.000009996 -0.000087390 5 1 0.000025017 0.000017333 -0.000014703 6 6 -0.000096777 0.000027208 -0.000111566 7 1 0.000021825 -0.000080838 0.000021923 8 1 -0.000019929 -0.000072630 0.000095799 9 6 -0.000241985 -0.000284164 0.000009784 10 1 0.000017413 0.000005579 -0.000008668 11 1 0.000088709 0.000124796 0.000127557 12 6 -0.000019896 -0.000099080 0.000044392 13 1 0.000009130 -0.000006426 0.000008216 14 6 0.000266546 0.000371422 -0.000054019 15 1 -0.000050553 -0.000240437 0.000049727 16 1 -0.000016079 0.000068972 -0.000054989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371422 RMS 0.000108625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319396 RMS 0.000103424 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 17 18 19 Eigenvalues --- -0.15891 0.00588 0.01736 0.01963 0.02286 Eigenvalues --- 0.02370 0.02528 0.02649 0.03250 0.04395 Eigenvalues --- 0.04753 0.05075 0.06210 0.06542 0.11617 Eigenvalues --- 0.11862 0.12253 0.12399 0.12441 0.13150 Eigenvalues --- 0.14495 0.15223 0.15604 0.18139 0.20183 Eigenvalues --- 0.21855 0.27030 0.30983 0.37860 0.39126 Eigenvalues --- 0.39304 0.40074 0.40168 0.40274 0.40301 Eigenvalues --- 0.40386 0.46769 0.47364 0.49886 0.52317 Eigenvalues --- 0.58163 1.040311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R3 R20 1 0.60380 -0.58544 0.17927 -0.17612 0.17581 R18 D15 D13 D11 D12 1 -0.16687 0.14307 0.14018 0.11900 0.11614 RFO step: Lambda0=6.194792279D-07 Lambda=-3.53673265D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144539 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.03017 -0.00010 0.00000 -0.00015 -0.00015 2.03002 R3 2.62574 -0.00003 0.00000 -0.00043 -0.00043 2.62531 R4 3.81817 -0.00032 0.00000 0.00102 0.00102 3.81919 R5 4.52175 0.00004 0.00000 0.00099 0.00099 4.52274 R6 4.52044 0.00009 0.00000 0.00098 0.00098 4.52142 R7 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R8 2.62503 -0.00009 0.00000 0.00029 0.00029 2.62533 R9 5.25142 -0.00006 0.00000 -0.00232 -0.00232 5.24910 R10 5.25143 0.00000 0.00000 -0.00097 -0.00097 5.25046 R11 2.03005 -0.00004 0.00000 -0.00012 -0.00012 2.02992 R12 2.03331 -0.00002 0.00000 -0.00001 -0.00001 2.03330 R13 3.81936 0.00029 0.00000 -0.00021 -0.00021 3.81915 R14 4.52534 -0.00020 0.00000 -0.00300 -0.00300 4.52234 R15 4.51935 0.00001 0.00000 0.00251 0.00251 4.52186 R16 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03332 R17 2.03054 -0.00019 0.00000 -0.00057 -0.00057 2.02997 R18 2.62543 0.00015 0.00000 -0.00007 -0.00007 2.62535 R19 2.03305 0.00000 0.00000 0.00004 0.00004 2.03309 R20 2.62477 0.00017 0.00000 0.00065 0.00065 2.62541 R21 2.02969 0.00024 0.00000 0.00051 0.00051 2.03021 R22 2.03334 0.00002 0.00000 0.00000 0.00000 2.03334 A1 1.98658 -0.00005 0.00000 -0.00006 -0.00006 1.98652 A2 2.07672 0.00003 0.00000 0.00052 0.00052 2.07724 A3 2.07416 0.00009 0.00000 0.00087 0.00087 2.07503 A4 2.06262 0.00004 0.00000 0.00023 0.00023 2.06284 A5 2.10327 -0.00002 0.00000 -0.00005 -0.00005 2.10322 A6 2.06297 -0.00002 0.00000 -0.00022 -0.00022 2.06276 A7 2.07511 0.00000 0.00000 -0.00053 -0.00054 2.07458 A8 2.07791 -0.00010 0.00000 -0.00113 -0.00113 2.07679 A9 1.98701 0.00001 0.00000 -0.00044 -0.00045 1.98656 A10 1.98603 0.00003 0.00000 0.00049 0.00049 1.98652 A11 2.07704 0.00000 0.00000 -0.00009 -0.00009 2.07695 A12 2.07502 -0.00004 0.00000 -0.00015 -0.00015 2.07487 A13 2.06283 -0.00009 0.00000 -0.00023 -0.00023 2.06260 A14 2.10265 0.00023 0.00000 0.00106 0.00106 2.10371 A15 2.06309 -0.00012 0.00000 -0.00053 -0.00053 2.06256 A16 2.07534 -0.00009 0.00000 -0.00057 -0.00057 2.07477 A17 2.07707 -0.00003 0.00000 -0.00013 -0.00013 2.07694 A18 1.98596 0.00007 0.00000 0.00057 0.00057 1.98653 D1 0.31596 -0.00005 0.00000 -0.00086 -0.00086 0.31509 D2 3.10330 -0.00005 0.00000 -0.00103 -0.00103 3.10227 D3 2.86986 0.00007 0.00000 0.00155 0.00155 2.87141 D4 -0.62598 0.00007 0.00000 0.00138 0.00138 -0.62460 D5 0.62361 0.00006 0.00000 0.00185 0.00185 0.62546 D6 -3.10082 -0.00010 0.00000 -0.00218 -0.00218 -3.10299 D7 -2.87231 0.00007 0.00000 0.00177 0.00177 -2.87054 D8 -0.31355 -0.00009 0.00000 -0.00226 -0.00225 -0.31580 D9 0.31601 -0.00002 0.00000 -0.00053 -0.00053 0.31548 D10 3.10246 0.00004 0.00000 0.00032 0.00032 3.10278 D11 2.87087 -0.00004 0.00000 0.00009 0.00009 2.87096 D12 -0.62586 0.00002 0.00000 0.00094 0.00094 -0.62492 D13 0.62689 -0.00006 0.00000 -0.00175 -0.00175 0.62515 D14 -3.10093 -0.00012 0.00000 -0.00179 -0.00179 -3.10272 D15 -2.86989 0.00000 0.00000 -0.00085 -0.00085 -2.87073 D16 -0.31453 -0.00005 0.00000 -0.00088 -0.00088 -0.31541 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.005044 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-1.458637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055502 -1.696607 1.392429 2 1 0 -1.956710 -2.284313 1.378603 3 1 0 -1.026460 -0.965366 2.178837 4 6 0 0.134313 -2.277427 0.971695 5 1 0 0.080645 -3.173165 0.378207 6 6 0 1.307026 -1.533609 0.932597 7 1 0 1.477121 -0.793332 1.692163 8 1 0 2.207022 -1.997657 0.568735 9 6 0 -1.437213 -0.398933 -0.109202 10 1 0 -2.337333 0.064720 0.254881 11 1 0 -1.607206 -1.139265 -0.868774 12 6 0 -0.264484 0.344920 -0.147703 13 1 0 -0.211125 1.240400 0.446225 14 6 0 0.925783 -0.235116 -0.568416 15 1 0 0.897116 -0.965567 -1.355705 16 1 0 1.826467 0.353386 -0.554228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074241 1.801488 0.000000 4 C 1.389255 2.130258 2.127461 0.000000 5 H 2.121249 2.437553 3.056521 1.075850 0.000000 6 C 2.412375 3.378528 2.705767 1.389262 2.121202 7 H 2.705537 3.756666 2.556241 2.127145 3.056178 8 H 3.378338 4.251438 3.756788 2.129969 2.437129 9 C 2.021028 2.457254 2.392632 2.677083 3.199660 10 H 2.457515 2.631649 2.545795 3.479729 4.042984 11 H 2.393334 2.546368 3.107320 2.777702 2.922422 12 C 2.676854 3.479383 2.776733 2.879027 3.573880 13 H 3.199107 4.042276 2.920980 3.573592 4.423721 14 C 3.147437 4.037184 3.448466 2.677574 3.200388 15 H 3.449547 4.166515 4.024069 2.778423 2.923450 16 H 4.037040 5.000572 4.165087 3.480375 4.043994 6 7 8 9 10 6 C 0.000000 7 H 1.074189 0.000000 8 H 1.075978 1.801456 0.000000 9 C 3.147012 3.448740 4.036826 0.000000 10 H 4.036745 4.165584 5.000306 1.075986 0.000000 11 H 3.448651 4.023822 4.165526 1.074216 1.801462 12 C 2.676858 2.777393 3.479841 1.389278 2.130091 13 H 3.199448 2.922089 4.043199 2.121133 2.437129 14 C 2.021007 2.392863 2.457893 2.412771 3.378705 15 H 2.393120 3.107341 2.546475 2.706277 3.757278 16 H 2.457889 2.546228 2.633111 3.378704 4.251496 11 12 13 14 15 11 H 0.000000 12 C 2.127358 0.000000 13 H 3.056317 1.075863 0.000000 14 C 2.706240 1.389308 2.121133 0.000000 15 H 2.557127 2.127431 3.056377 1.074339 0.000000 16 H 3.757267 2.130120 2.437106 1.075996 1.801582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979046 -1.204820 -0.256916 2 1 0 -1.303648 -2.124104 0.198402 3 1 0 -0.824650 -1.276884 -1.317558 4 6 0 -1.412623 0.001883 0.277789 5 1 0 -1.804321 0.002294 1.279800 6 6 0 -0.975579 1.207553 -0.256441 7 1 0 -0.821881 1.279356 -1.317150 8 1 0 -1.298337 2.127330 0.199152 9 6 0 0.975554 -1.207642 0.256976 10 1 0 1.297888 -2.127609 -0.198554 11 1 0 0.821799 -1.279348 1.317711 12 6 0 1.412293 -0.002068 -0.277760 13 1 0 1.803587 -0.002882 -1.279942 14 6 0 0.979270 1.205126 0.256424 15 1 0 0.825945 1.277776 1.317282 16 1 0 1.304406 2.123882 -0.199583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899787 4.0326154 2.4710664 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 231.7406144341 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) = -231.619322195 A.U. after 13 cycles Convg = 0.5106D-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 -0.000025023 -0.000007149 -0.000088990 2 1 0.000018079 -0.000018993 0.000017863 3 1 0.000019328 -0.000003402 -0.000008718 4 6 -0.000057635 0.000023366 -0.000032018 5 1 -0.000012583 -0.000000573 0.000002711 6 6 0.000010304 -0.000035121 -0.000015338 7 1 0.000011704 0.000061487 -0.000003866 8 1 0.000021066 0.000028343 -0.000023162 9 6 0.000099542 0.000068687 0.000014999 10 1 -0.000002043 -0.000002211 0.000006470 11 1 0.000019207 -0.000055637 0.000023851 12 6 -0.000014152 0.000042258 -0.000007114 13 1 -0.000003948 0.000000066 0.000000825 14 6 -0.000090622 -0.000097680 0.000017425 15 1 0.000004597 0.000015156 0.000079914 16 1 0.000002179 -0.000018597 0.000015147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099542 RMS 0.000037826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109019 RMS 0.000036017 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 17 18 19 20 Eigenvalues --- -0.16076 0.01121 0.01669 0.01783 0.02284 Eigenvalues --- 0.02370 0.02548 0.02658 0.03258 0.04432 Eigenvalues --- 0.04765 0.05087 0.06458 0.07074 0.11618 Eigenvalues --- 0.11866 0.12254 0.12407 0.12521 0.13710 Eigenvalues --- 0.14739 0.15227 0.15647 0.18163 0.20619 Eigenvalues --- 0.22036 0.27100 0.31107 0.37968 0.39137 Eigenvalues --- 0.39310 0.40147 0.40187 0.40290 0.40305 Eigenvalues --- 0.40406 0.46777 0.47705 0.50090 0.52584 Eigenvalues --- 0.58426 1.040191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R3 R20 1 0.60682 -0.57735 0.18138 -0.17802 0.17493 R18 D15 D13 D8 D12 1 -0.16862 0.13267 0.12434 -0.11954 0.11708 RFO step: Lambda0=2.750078829D-08 Lambda=-6.97254227D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076817 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R2 2.03002 0.00002 0.00000 -0.00001 -0.00001 2.03001 R3 2.62531 -0.00003 0.00000 0.00000 0.00000 2.62532 R4 3.81919 0.00008 0.00000 -0.00128 -0.00128 3.81791 R5 4.52274 -0.00005 0.00000 -0.00209 -0.00209 4.52065 R6 4.52142 -0.00005 0.00000 -0.00066 -0.00066 4.52076 R7 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R8 2.62533 0.00006 0.00000 0.00005 0.00005 2.62537 R9 5.24910 -0.00002 0.00000 -0.00182 -0.00182 5.24727 R10 5.25046 -0.00006 0.00000 -0.00392 -0.00392 5.24654 R11 2.02992 0.00006 0.00000 0.00018 0.00018 2.03010 R12 2.03330 0.00001 0.00000 0.00004 0.00004 2.03335 R13 3.81915 -0.00005 0.00000 -0.00124 -0.00124 3.81791 R14 4.52234 0.00001 0.00000 -0.00234 -0.00234 4.52000 R15 4.52186 -0.00003 0.00000 -0.00094 -0.00094 4.52092 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 2.02997 0.00005 0.00000 0.00002 0.00002 2.03000 R18 2.62535 -0.00008 0.00000 -0.00006 -0.00006 2.62529 R19 2.03309 0.00000 0.00000 -0.00004 -0.00004 2.03305 R20 2.62541 -0.00006 0.00000 -0.00011 -0.00011 2.62531 R21 2.03021 -0.00006 0.00000 -0.00016 -0.00016 2.03004 R22 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 1.98652 0.00002 0.00000 0.00010 0.00010 1.98661 A2 2.07724 -0.00002 0.00000 -0.00020 -0.00020 2.07705 A3 2.07503 -0.00004 0.00000 -0.00040 -0.00040 2.07463 A4 2.06284 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A5 2.10322 0.00000 0.00000 -0.00013 -0.00013 2.10309 A6 2.06276 0.00001 0.00000 0.00009 0.00009 2.06284 A7 2.07458 0.00002 0.00000 0.00009 0.00009 2.07467 A8 2.07679 0.00004 0.00000 0.00035 0.00035 2.07714 A9 1.98656 -0.00003 0.00000 -0.00012 -0.00012 1.98644 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98652 A11 2.07695 0.00000 0.00000 0.00018 0.00018 2.07713 A12 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A13 2.06260 0.00004 0.00000 0.00033 0.00033 2.06294 A14 2.10371 -0.00011 0.00000 -0.00084 -0.00084 2.10287 A15 2.06256 0.00006 0.00000 0.00041 0.00041 2.06297 A16 2.07477 0.00003 0.00000 -0.00001 -0.00001 2.07476 A17 2.07694 0.00001 0.00000 0.00027 0.00027 2.07720 A18 1.98653 -0.00002 0.00000 0.00000 0.00000 1.98653 D1 0.31509 0.00003 0.00000 0.00062 0.00062 0.31571 D2 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D3 2.87141 -0.00003 0.00000 -0.00027 -0.00027 2.87114 D4 -0.62460 -0.00003 0.00000 -0.00048 -0.00048 -0.62508 D5 0.62546 -0.00002 0.00000 -0.00027 -0.00027 0.62519 D6 -3.10299 0.00003 0.00000 0.00029 0.00029 -3.10271 D7 -2.87054 -0.00003 0.00000 -0.00050 -0.00050 -2.87104 D8 -0.31580 0.00002 0.00000 0.00006 0.00006 -0.31575 D9 0.31548 0.00000 0.00000 -0.00003 -0.00003 0.31546 D10 3.10278 -0.00002 0.00000 -0.00024 -0.00024 3.10254 D11 2.87096 0.00001 0.00000 0.00006 0.00006 2.87102 D12 -0.62492 -0.00001 0.00000 -0.00016 -0.00016 -0.62508 D13 0.62515 0.00002 0.00000 -0.00051 -0.00051 0.62463 D14 -3.10272 0.00003 0.00000 -0.00006 -0.00006 -3.10278 D15 -2.87073 -0.00001 0.00000 -0.00075 -0.00075 -2.87148 D16 -0.31541 0.00001 0.00000 -0.00030 -0.00030 -0.31571 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-3.348658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055609 -1.696521 1.391873 2 1 0 -1.956625 -2.284507 1.378081 3 1 0 -1.026354 -0.965745 2.178698 4 6 0 0.134296 -2.277289 0.971314 5 1 0 0.080721 -3.172851 0.377549 6 6 0 1.306946 -1.533302 0.932602 7 1 0 1.476747 -0.792847 1.692195 8 1 0 2.207238 -1.996788 0.568692 9 6 0 -1.436929 -0.398762 -0.108872 10 1 0 -2.337244 0.064573 0.255157 11 1 0 -1.606630 -1.139274 -0.868349 12 6 0 -0.264404 0.345344 -0.147530 13 1 0 -0.210906 1.240977 0.446121 14 6 0 0.925439 -0.235539 -0.568091 15 1 0 0.896194 -0.966673 -1.354606 16 1 0 1.826581 0.352271 -0.554490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074236 1.801534 0.000000 4 C 1.389257 2.130132 2.127212 0.000000 5 H 2.121238 2.437416 3.056316 1.075853 0.000000 6 C 2.412309 3.378409 2.705395 1.389288 2.121281 7 H 2.705485 3.756562 2.555796 2.127301 3.056404 8 H 3.378455 4.251546 3.756499 2.130228 2.437568 9 C 2.020351 2.457060 2.392283 2.676643 3.199287 10 H 2.456860 2.631350 2.545584 3.479326 4.042579 11 H 2.392228 2.545683 3.106659 2.776736 2.921446 12 C 2.676748 3.479542 2.776844 2.879059 3.573866 13 H 3.199510 4.042909 2.921712 3.573959 4.423983 14 C 3.146503 4.036353 3.447832 2.676643 3.199310 15 H 3.447516 4.164474 4.022491 2.776349 2.921058 16 H 4.036446 5.000007 4.164939 3.479438 4.042673 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 H 1.076000 1.801486 0.000000 9 C 3.146537 3.447993 4.036426 0.000000 10 H 4.036366 4.164946 4.999983 1.075994 0.000000 11 H 3.447841 4.022887 4.164854 1.074227 1.801475 12 C 2.676777 2.776991 3.479594 1.389245 2.130177 13 H 3.199556 2.921868 4.042965 2.121295 2.437561 14 C 2.020350 2.392368 2.457088 2.412117 3.378299 15 H 2.391884 3.106486 2.545398 2.705151 3.756318 16 H 2.457000 2.545835 2.631447 3.378331 4.251557 11 12 13 14 15 11 H 0.000000 12 C 2.127262 0.000000 13 H 3.056382 1.075844 0.000000 14 C 2.705230 1.389253 2.121321 0.000000 15 H 2.555459 2.127301 3.056469 1.074253 0.000000 16 H 3.756349 2.130231 2.437698 1.075993 1.801504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976660 -1.206404 0.256797 2 1 0 1.300142 -2.126085 -0.198496 3 1 0 0.822506 -1.278057 1.317497 4 6 0 1.412443 -0.000390 -0.277675 5 1 0 1.804128 -0.000525 -1.279694 6 6 0 0.977316 1.205905 0.256776 7 1 0 0.823276 1.277739 1.317531 8 1 0 1.301281 2.125461 -0.198460 9 6 0 -0.977318 -1.205803 -0.256806 10 1 0 -1.301098 -2.125413 0.198437 11 1 0 -0.823150 -1.277564 -1.317488 12 6 0 -1.412533 0.000369 0.277742 13 1 0 -1.804352 0.000454 1.279700 14 6 0 -0.976667 1.206314 -0.256804 15 1 0 -0.822048 1.277894 -1.317458 16 1 0 -1.300091 2.126144 0.198248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910150 4.0339052 2.4718680 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 231.7651201749 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) = -231.619322439 A.U. after 13 cycles Convg = 0.2744D-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 0.000012984 -0.000010685 0.000001688 2 1 -0.000006700 0.000003488 0.000005247 3 1 -0.000015006 0.000005056 0.000000739 4 6 0.000025193 0.000000169 -0.000011956 5 1 0.000003567 -0.000001511 0.000002954 6 6 -0.000000776 0.000007080 0.000046778 7 1 -0.000006152 -0.000013646 -0.000027491 8 1 -0.000009448 -0.000002633 -0.000003896 9 6 -0.000051414 0.000013180 0.000034713 10 1 -0.000002028 0.000008038 -0.000013177 11 1 -0.000001558 -0.000005970 -0.000004930 12 6 0.000009270 -0.000025020 -0.000011527 13 1 0.000003351 0.000000264 -0.000003703 14 6 0.000048545 -0.000015012 0.000001348 15 1 -0.000004635 0.000032469 -0.000013522 16 1 -0.000005194 0.000004734 -0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051414 RMS 0.000016988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059977 RMS 0.000015288 Search for a saddle point. Step number 21 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 17 18 19 20 21 Eigenvalues --- -0.15866 0.01160 0.01451 0.01795 0.02279 Eigenvalues --- 0.02368 0.02541 0.02634 0.03302 0.04502 Eigenvalues --- 0.04765 0.05059 0.06499 0.07386 0.11625 Eigenvalues --- 0.11926 0.12251 0.12400 0.12524 0.13891 Eigenvalues --- 0.14810 0.15199 0.15650 0.18173 0.20805 Eigenvalues --- 0.22108 0.27089 0.31092 0.38010 0.39140 Eigenvalues --- 0.39312 0.40153 0.40197 0.40296 0.40308 Eigenvalues --- 0.40414 0.46784 0.47729 0.50174 0.52702 Eigenvalues --- 0.58512 1.040331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R3 R20 1 0.60296 -0.57993 0.17962 -0.17567 0.17546 R18 D15 D8 D5 D13 1 -0.16552 0.12749 -0.12486 0.11915 0.11613 RFO step: Lambda0=1.390256396D-09 Lambda=-9.59549997D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021427 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62532 0.00001 0.00000 0.00007 0.00007 2.62538 R4 3.81791 0.00001 0.00000 0.00007 0.00007 3.81798 R5 4.52065 -0.00002 0.00000 -0.00019 -0.00019 4.52047 R6 4.52076 0.00000 0.00000 0.00004 0.00004 4.52080 R7 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.62537 -0.00002 0.00000 -0.00008 -0.00008 2.62530 R9 5.24727 0.00002 0.00000 -0.00001 -0.00001 5.24726 R10 5.24654 0.00001 0.00000 0.00071 0.00071 5.24725 R11 2.03010 -0.00003 0.00000 -0.00009 -0.00009 2.03001 R12 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R13 3.81791 -0.00001 0.00000 0.00017 0.00017 3.81808 R14 4.52000 0.00001 0.00000 0.00064 0.00064 4.52064 R15 4.52092 0.00000 0.00000 -0.00030 -0.00030 4.52062 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03000 0.00001 0.00000 0.00004 0.00004 2.03004 R18 2.62529 0.00004 0.00000 0.00010 0.00010 2.62540 R19 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R20 2.62531 0.00002 0.00000 0.00001 0.00001 2.62532 R21 2.03004 -0.00002 0.00000 -0.00009 -0.00009 2.02996 R22 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 A1 1.98661 -0.00002 0.00000 -0.00014 -0.00014 1.98648 A2 2.07705 0.00000 0.00000 0.00001 0.00001 2.07705 A3 2.07463 0.00002 0.00000 0.00012 0.00012 2.07475 A4 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A5 2.10309 0.00001 0.00000 0.00007 0.00007 2.10316 A6 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06284 A7 2.07467 0.00001 0.00000 0.00016 0.00016 2.07482 A8 2.07714 -0.00001 0.00000 -0.00004 -0.00004 2.07710 A9 1.98644 0.00001 0.00000 0.00009 0.00009 1.98653 A10 1.98652 0.00000 0.00000 0.00003 0.00003 1.98655 A11 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07706 A12 2.07474 -0.00001 0.00000 -0.00003 -0.00003 2.07471 A13 2.06294 -0.00003 0.00000 -0.00013 -0.00013 2.06281 A14 2.10287 0.00006 0.00000 0.00034 0.00034 2.10321 A15 2.06297 -0.00003 0.00000 -0.00016 -0.00016 2.06281 A16 2.07476 -0.00001 0.00000 -0.00008 -0.00008 2.07468 A17 2.07720 0.00000 0.00000 -0.00017 -0.00017 2.07704 A18 1.98653 0.00001 0.00000 -0.00001 -0.00001 1.98652 D1 0.31571 0.00000 0.00000 -0.00007 -0.00007 0.31564 D2 3.10268 0.00000 0.00000 0.00013 0.00013 3.10280 D3 2.87114 0.00000 0.00000 -0.00013 -0.00013 2.87101 D4 -0.62508 0.00001 0.00000 0.00007 0.00007 -0.62502 D5 0.62519 -0.00001 0.00000 -0.00033 -0.00033 0.62486 D6 -3.10271 0.00000 0.00000 0.00008 0.00008 -3.10263 D7 -2.87104 0.00000 0.00000 -0.00013 -0.00013 -2.87117 D8 -0.31575 0.00001 0.00000 0.00027 0.00027 -0.31547 D9 0.31546 0.00001 0.00000 0.00015 0.00015 0.31561 D10 3.10254 0.00002 0.00000 0.00026 0.00026 3.10280 D11 2.87102 -0.00001 0.00000 0.00004 0.00004 2.87106 D12 -0.62508 0.00000 0.00000 0.00015 0.00015 -0.62493 D13 0.62463 0.00001 0.00000 0.00039 0.00039 0.62502 D14 -3.10278 -0.00001 0.00000 -0.00009 -0.00009 -3.10287 D15 -2.87148 0.00002 0.00000 0.00051 0.00051 -2.87097 D16 -0.31571 0.00000 0.00000 0.00003 0.00003 -0.31567 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-4.728267D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R6 R(3,9) 2.3923 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R10 R(4,15) 2.7763 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3919 -DE/DX = 0.0 ! ! R15 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R20 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R22 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8246 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.006 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8676 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1907 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1921 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8696 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0113 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8148 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0106 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1975 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4857 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1994 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8749 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.015 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8198 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0888 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7702 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.504 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8146 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8205 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.772 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.4984 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0909 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 18.0742 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 177.7622 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 164.4973 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -35.8147 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.7888 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7762 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5236 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055609 -1.696521 1.391873 2 1 0 -1.956625 -2.284507 1.378081 3 1 0 -1.026354 -0.965745 2.178698 4 6 0 0.134296 -2.277289 0.971314 5 1 0 0.080721 -3.172851 0.377549 6 6 0 1.306946 -1.533302 0.932602 7 1 0 1.476747 -0.792847 1.692195 8 1 0 2.207238 -1.996788 0.568692 9 6 0 -1.436929 -0.398762 -0.108872 10 1 0 -2.337244 0.064573 0.255157 11 1 0 -1.606630 -1.139274 -0.868349 12 6 0 -0.264404 0.345344 -0.147530 13 1 0 -0.210906 1.240977 0.446121 14 6 0 0.925439 -0.235539 -0.568091 15 1 0 0.896194 -0.966673 -1.354606 16 1 0 1.826581 0.352271 -0.554490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074236 1.801534 0.000000 4 C 1.389257 2.130132 2.127212 0.000000 5 H 2.121238 2.437416 3.056316 1.075853 0.000000 6 C 2.412309 3.378409 2.705395 1.389288 2.121281 7 H 2.705485 3.756562 2.555796 2.127301 3.056404 8 H 3.378455 4.251546 3.756499 2.130228 2.437568 9 C 2.020351 2.457060 2.392283 2.676643 3.199287 10 H 2.456860 2.631350 2.545584 3.479326 4.042579 11 H 2.392228 2.545683 3.106659 2.776736 2.921446 12 C 2.676748 3.479542 2.776844 2.879059 3.573866 13 H 3.199510 4.042909 2.921712 3.573959 4.423983 14 C 3.146503 4.036353 3.447832 2.676643 3.199310 15 H 3.447516 4.164474 4.022491 2.776349 2.921058 16 H 4.036446 5.000007 4.164939 3.479438 4.042673 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 H 1.076000 1.801486 0.000000 9 C 3.146537 3.447993 4.036426 0.000000 10 H 4.036366 4.164946 4.999983 1.075994 0.000000 11 H 3.447841 4.022887 4.164854 1.074227 1.801475 12 C 2.676777 2.776991 3.479594 1.389245 2.130177 13 H 3.199556 2.921868 4.042965 2.121295 2.437561 14 C 2.020350 2.392368 2.457088 2.412117 3.378299 15 H 2.391884 3.106486 2.545398 2.705151 3.756318 16 H 2.457000 2.545835 2.631447 3.378331 4.251557 11 12 13 14 15 11 H 0.000000 12 C 2.127262 0.000000 13 H 3.056382 1.075844 0.000000 14 C 2.705230 1.389253 2.121321 0.000000 15 H 2.555459 2.127301 3.056469 1.074253 0.000000 16 H 3.756349 2.130231 2.437698 1.075993 1.801504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976660 -1.206404 0.256797 2 1 0 1.300142 -2.126085 -0.198496 3 1 0 0.822506 -1.278057 1.317497 4 6 0 1.412443 -0.000390 -0.277675 5 1 0 1.804128 -0.000525 -1.279694 6 6 0 0.977316 1.205905 0.256776 7 1 0 0.823276 1.277739 1.317531 8 1 0 1.301281 2.125461 -0.198460 9 6 0 -0.977318 -1.205803 -0.256806 10 1 0 -1.301098 -2.125413 0.198437 11 1 0 -0.823150 -1.277564 -1.317488 12 6 0 -1.412533 0.000369 0.277742 13 1 0 -1.804352 0.000454 1.279700 14 6 0 -0.976667 1.206314 -0.256804 15 1 0 -0.822048 1.277894 -1.317458 16 1 0 -1.300091 2.126144 0.198248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910150 4.0339052 2.4718680 ********************************************************************** 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 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88004 0.88847 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12128 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29573 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48863 1.61261 1.62743 1.67689 Alpha virt. eigenvalues -- 1.77717 1.95847 2.00062 2.28239 2.30821 Alpha virt. eigenvalues -- 2.75439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373236 0.387647 0.397087 0.438436 -0.042382 -0.112871 2 H 0.387647 0.471746 -0.024068 -0.044484 -0.002378 0.003386 3 H 0.397087 -0.024068 0.474391 -0.049742 0.002275 0.000554 4 C 0.438436 -0.044484 -0.049742 5.303791 0.407687 0.438454 5 H -0.042382 -0.002378 0.002275 0.407687 0.468746 -0.042376 6 C -0.112871 0.003386 0.000554 0.438454 -0.042376 5.373247 7 H 0.000553 -0.000042 0.001856 -0.049734 0.002274 0.397078 8 H 0.003386 -0.000062 -0.000042 -0.044473 -0.002378 0.387640 9 C 0.093304 -0.010555 -0.021003 -0.055826 0.000216 -0.018458 10 H -0.010561 -0.000293 -0.000563 0.001084 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000959 -0.006391 0.000398 0.000460 12 C -0.055819 0.001083 -0.006387 -0.052653 0.000010 -0.055816 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000215 14 C -0.018455 0.000187 0.000461 -0.055830 0.000216 0.093309 15 H 0.000462 -0.000011 -0.000005 -0.006396 0.000399 -0.021031 16 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010556 7 8 9 10 11 12 1 C 0.000553 0.003386 0.093304 -0.010561 -0.021006 -0.055819 2 H -0.000042 -0.000062 -0.010555 -0.000293 -0.000563 0.001083 3 H 0.001856 -0.000042 -0.021003 -0.000563 0.000959 -0.006387 4 C -0.049734 -0.044473 -0.055826 0.001084 -0.006391 -0.052653 5 H 0.002274 -0.002378 0.000216 -0.000016 0.000398 0.000010 6 C 0.397078 0.387640 -0.018458 0.000187 0.000460 -0.055816 7 H 0.474419 -0.024079 0.000461 -0.000011 -0.000005 -0.006386 8 H -0.024079 0.471765 0.000187 0.000000 -0.000011 0.001083 9 C 0.000461 0.000187 5.373209 0.387642 0.397095 0.438455 10 H -0.000011 0.000000 0.387642 0.471753 -0.024074 -0.044477 11 H -0.000005 -0.000011 0.397095 -0.024074 0.474382 -0.049732 12 C -0.006386 0.001083 0.438455 -0.044477 -0.049732 5.303781 13 H 0.000398 -0.000016 -0.042362 -0.002377 0.002273 0.407692 14 C -0.020999 -0.010554 -0.112927 0.003388 0.000553 0.438453 15 H 0.000960 -0.000563 0.000556 -0.000042 0.001856 -0.049731 16 H -0.000563 -0.000292 0.003387 -0.000062 -0.000042 -0.044468 13 14 15 16 1 C 0.000217 -0.018455 0.000462 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000398 0.000461 -0.000005 -0.000011 4 C 0.000010 -0.055830 -0.006396 0.001083 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000215 0.093309 -0.021031 -0.010556 7 H 0.000398 -0.020999 0.000960 -0.000563 8 H -0.000016 -0.010554 -0.000563 -0.000292 9 C -0.042362 -0.112927 0.000556 0.003387 10 H -0.002377 0.003388 -0.000042 -0.000062 11 H 0.002273 0.000553 0.001856 -0.000042 12 C 0.407692 0.438453 -0.049731 -0.044468 13 H 0.468683 -0.042359 0.002273 -0.002375 14 C -0.042359 5.373196 0.397093 0.387646 15 H 0.002273 0.397093 0.474396 -0.024070 16 H -0.002375 0.387646 -0.024070 0.471731 Mulliken atomic charges: 1 1 C -0.433420 2 H 0.218422 3 H 0.223840 4 C -0.225014 5 H 0.207320 6 C -0.433422 7 H 0.223821 8 H 0.218411 9 C -0.433383 10 H 0.218422 11 H 0.223847 12 C -0.225088 13 H 0.207343 14 C -0.433377 15 H 0.223855 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008842 4 C -0.017693 6 C 0.008809 9 C 0.008887 12 C -0.017745 14 C 0.008901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6422 ZZ= -36.8762 XY= 0.0023 XZ= -2.0256 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3227 ZZ= 2.0887 XY= 0.0023 XZ= -2.0256 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0007 ZZZ= 0.0004 XYY= 0.0011 XXY= -0.0001 XXZ= 0.0020 XZZ= 0.0006 YZZ= -0.0009 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6234 YYYY= -308.1862 ZZZZ= -86.5016 XXXY= 0.0144 XXXZ= -13.2360 YYYX= 0.0032 YYYZ= 0.0037 ZZZX= -2.6562 ZZZY= 0.0015 XXYY= -111.4763 XXZZ= -73.4604 YYZZ= -68.8248 XXYZ= 0.0030 YYXZ= -4.0256 ZZXY= 0.0021 N-N= 2.317651201749D+02 E-N=-1.001871190524D+03 KE= 2.312269519574D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RHF|3-21G|C6H10|CT307|16-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,-1.0556091482,-1.6965211424,1.3918727499|H,-1.9566246062,-2.2 845066257,1.3780807287|H,-1.0263539715,-0.9657453068,2.1786981716|C,0. 1342961983,-2.2772891359,0.9713141712|H,0.0807207426,-3.1728510069,0.3 775485749|C,1.3069456035,-1.5333019105,0.9326017762|H,1.4767468664,-0. 7928470883,1.6921953501|H,2.2072380109,-1.9967877915,0.568691892|C,-1. 436929202,-0.398761866,-0.1088715369|H,-2.3372437641,0.0645729688,0.25 51567037|H,-1.606630479,-1.1392744933,-0.8683494768|C,-0.2644042335,0. 3453441428,-0.1475302904|H,-0.2109061087,1.2409765908,0.4461207769|C,0 .9254391581,-0.2355385764,-0.5680907046|H,0.8961941509,-0.9666725277,- 1.3546064924|H,1.8265808026,0.3522710888,-0.5544898141||Version=IA32W- G09RevA.02|State=1-A|HF=-231.6193224|RMSD=2.744e-009|RMSF=1.699e-005|D ipole=-0.0000213,-0.0001012,0.0000295|Quadrupole=2.2242365,-0.7374018, -1.4868347,0.8098974,-0.9782866,3.0256874|PG=C01 [X(C6H10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:39:10 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\ct307\Desktop\3rd year lab 3\chair_ts_opt_freq.chk Charge = 0 Multiplicity = 1 C,0,-1.0556091482,-1.6965211424,1.3918727499 H,0,-1.9566246062,-2.2845066257,1.3780807287 H,0,-1.0263539715,-0.9657453068,2.1786981716 C,0,0.1342961983,-2.2772891359,0.9713141712 H,0,0.0807207426,-3.1728510069,0.3775485749 C,0,1.3069456035,-1.5333019105,0.9326017762 H,0,1.4767468664,-0.7928470883,1.6921953501 H,0,2.2072380109,-1.9967877915,0.568691892 C,0,-1.436929202,-0.398761866,-0.1088715369 H,0,-2.3372437641,0.0645729688,0.2551567037 H,0,-1.606630479,-1.1392744933,-0.8683494768 C,0,-0.2644042335,0.3453441428,-0.1475302904 H,0,-0.2109061087,1.2409765908,0.4461207769 C,0,0.9254391581,-0.2355385764,-0.5680907046 H,0,0.8961941509,-0.9666725277,-1.3546064924 H,0,1.8265808026,0.3522710888,-0.5544898141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.7767 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.7763 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3919 calculate D2E/DX2 analytically ! ! R15 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8246 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.006 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8676 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1907 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4983 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1921 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8696 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0113 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8148 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8189 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0106 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.8739 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1975 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4857 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1994 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8749 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.015 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8198 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0888 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7702 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.504 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8146 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8205 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.772 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.4984 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.0909 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 18.0742 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 177.7622 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 164.4973 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -35.8147 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.7888 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.7762 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.5236 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.0886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055609 -1.696521 1.391873 2 1 0 -1.956625 -2.284507 1.378081 3 1 0 -1.026354 -0.965745 2.178698 4 6 0 0.134296 -2.277289 0.971314 5 1 0 0.080721 -3.172851 0.377549 6 6 0 1.306946 -1.533302 0.932602 7 1 0 1.476747 -0.792847 1.692195 8 1 0 2.207238 -1.996788 0.568692 9 6 0 -1.436929 -0.398762 -0.108872 10 1 0 -2.337244 0.064573 0.255157 11 1 0 -1.606630 -1.139274 -0.868349 12 6 0 -0.264404 0.345344 -0.147530 13 1 0 -0.210906 1.240977 0.446121 14 6 0 0.925439 -0.235539 -0.568091 15 1 0 0.896194 -0.966673 -1.354606 16 1 0 1.826581 0.352271 -0.554490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074236 1.801534 0.000000 4 C 1.389257 2.130132 2.127212 0.000000 5 H 2.121238 2.437416 3.056316 1.075853 0.000000 6 C 2.412309 3.378409 2.705395 1.389288 2.121281 7 H 2.705485 3.756562 2.555796 2.127301 3.056404 8 H 3.378455 4.251546 3.756499 2.130228 2.437568 9 C 2.020351 2.457060 2.392283 2.676643 3.199287 10 H 2.456860 2.631350 2.545584 3.479326 4.042579 11 H 2.392228 2.545683 3.106659 2.776736 2.921446 12 C 2.676748 3.479542 2.776844 2.879059 3.573866 13 H 3.199510 4.042909 2.921712 3.573959 4.423983 14 C 3.146503 4.036353 3.447832 2.676643 3.199310 15 H 3.447516 4.164474 4.022491 2.776349 2.921058 16 H 4.036446 5.000007 4.164939 3.479438 4.042673 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 H 1.076000 1.801486 0.000000 9 C 3.146537 3.447993 4.036426 0.000000 10 H 4.036366 4.164946 4.999983 1.075994 0.000000 11 H 3.447841 4.022887 4.164854 1.074227 1.801475 12 C 2.676777 2.776991 3.479594 1.389245 2.130177 13 H 3.199556 2.921868 4.042965 2.121295 2.437561 14 C 2.020350 2.392368 2.457088 2.412117 3.378299 15 H 2.391884 3.106486 2.545398 2.705151 3.756318 16 H 2.457000 2.545835 2.631447 3.378331 4.251557 11 12 13 14 15 11 H 0.000000 12 C 2.127262 0.000000 13 H 3.056382 1.075844 0.000000 14 C 2.705230 1.389253 2.121321 0.000000 15 H 2.555459 2.127301 3.056469 1.074253 0.000000 16 H 3.756349 2.130231 2.437698 1.075993 1.801504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976660 -1.206404 0.256797 2 1 0 1.300142 -2.126085 -0.198496 3 1 0 0.822506 -1.278057 1.317497 4 6 0 1.412443 -0.000390 -0.277675 5 1 0 1.804128 -0.000525 -1.279694 6 6 0 0.977316 1.205905 0.256776 7 1 0 0.823276 1.277739 1.317531 8 1 0 1.301281 2.125461 -0.198460 9 6 0 -0.977318 -1.205803 -0.256806 10 1 0 -1.301098 -2.125413 0.198437 11 1 0 -0.823150 -1.277564 -1.317488 12 6 0 -1.412533 0.000369 0.277742 13 1 0 -1.804352 0.000454 1.279700 14 6 0 -0.976667 1.206314 -0.256804 15 1 0 -0.822048 1.277894 -1.317458 16 1 0 -1.300091 2.126144 0.198248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910150 4.0339052 2.4718680 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 231.7651201749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\ct307\De sktop\3rd year lab 3\chair_ts_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322439 A.U. after 1 cycles Convg = 0.1492D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.46D-12 7.25D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.16D-13 2.45D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.21D-14 6.95D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88004 0.88847 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12128 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29573 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48863 1.61261 1.62743 1.67689 Alpha virt. eigenvalues -- 1.77717 1.95847 2.00062 2.28239 2.30821 Alpha virt. eigenvalues -- 2.75439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373236 0.387647 0.397087 0.438436 -0.042382 -0.112871 2 H 0.387647 0.471746 -0.024068 -0.044484 -0.002378 0.003386 3 H 0.397087 -0.024068 0.474391 -0.049742 0.002275 0.000554 4 C 0.438436 -0.044484 -0.049742 5.303791 0.407687 0.438454 5 H -0.042382 -0.002378 0.002275 0.407687 0.468746 -0.042376 6 C -0.112871 0.003386 0.000554 0.438454 -0.042376 5.373247 7 H 0.000553 -0.000042 0.001856 -0.049734 0.002274 0.397078 8 H 0.003386 -0.000062 -0.000042 -0.044473 -0.002378 0.387640 9 C 0.093304 -0.010555 -0.021003 -0.055826 0.000216 -0.018458 10 H -0.010561 -0.000293 -0.000563 0.001084 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000959 -0.006391 0.000398 0.000460 12 C -0.055819 0.001083 -0.006387 -0.052653 0.000010 -0.055816 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000215 14 C -0.018455 0.000187 0.000461 -0.055830 0.000216 0.093309 15 H 0.000462 -0.000011 -0.000005 -0.006396 0.000399 -0.021031 16 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010556 7 8 9 10 11 12 1 C 0.000553 0.003386 0.093304 -0.010561 -0.021006 -0.055819 2 H -0.000042 -0.000062 -0.010555 -0.000293 -0.000563 0.001083 3 H 0.001856 -0.000042 -0.021003 -0.000563 0.000959 -0.006387 4 C -0.049734 -0.044473 -0.055826 0.001084 -0.006391 -0.052653 5 H 0.002274 -0.002378 0.000216 -0.000016 0.000398 0.000010 6 C 0.397078 0.387640 -0.018458 0.000187 0.000460 -0.055816 7 H 0.474419 -0.024079 0.000461 -0.000011 -0.000005 -0.006386 8 H -0.024079 0.471765 0.000187 0.000000 -0.000011 0.001083 9 C 0.000461 0.000187 5.373209 0.387642 0.397095 0.438455 10 H -0.000011 0.000000 0.387642 0.471753 -0.024074 -0.044477 11 H -0.000005 -0.000011 0.397095 -0.024074 0.474382 -0.049732 12 C -0.006386 0.001083 0.438455 -0.044477 -0.049732 5.303781 13 H 0.000398 -0.000016 -0.042362 -0.002377 0.002273 0.407692 14 C -0.020999 -0.010554 -0.112927 0.003388 0.000553 0.438453 15 H 0.000960 -0.000563 0.000556 -0.000042 0.001856 -0.049731 16 H -0.000563 -0.000292 0.003387 -0.000062 -0.000042 -0.044468 13 14 15 16 1 C 0.000217 -0.018455 0.000462 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000398 0.000461 -0.000005 -0.000011 4 C 0.000010 -0.055830 -0.006396 0.001083 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000215 0.093309 -0.021031 -0.010556 7 H 0.000398 -0.020999 0.000960 -0.000563 8 H -0.000016 -0.010554 -0.000563 -0.000292 9 C -0.042362 -0.112927 0.000556 0.003387 10 H -0.002377 0.003388 -0.000042 -0.000062 11 H 0.002273 0.000553 0.001856 -0.000042 12 C 0.407692 0.438453 -0.049731 -0.044468 13 H 0.468683 -0.042359 0.002273 -0.002375 14 C -0.042359 5.373196 0.397093 0.387646 15 H 0.002273 0.397093 0.474396 -0.024070 16 H -0.002375 0.387646 -0.024070 0.471731 Mulliken atomic charges: 1 1 C -0.433420 2 H 0.218422 3 H 0.223840 4 C -0.225014 5 H 0.207320 6 C -0.433422 7 H 0.223821 8 H 0.218411 9 C -0.433383 10 H 0.218422 11 H 0.223847 12 C -0.225088 13 H 0.207343 14 C -0.433377 15 H 0.223855 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008842 4 C -0.017693 6 C 0.008809 9 C 0.008887 12 C -0.017745 14 C 0.008901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084153 2 H 0.018039 3 H -0.009714 4 C -0.212435 5 H 0.027450 6 C 0.084146 7 H -0.009737 8 H 0.018019 9 C 0.084233 10 H 0.018030 11 H -0.009717 12 C -0.212523 13 H 0.027494 14 C 0.084233 15 H -0.009711 16 H 0.018042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 H 0.000000 3 H 0.000000 4 C -0.184985 5 H 0.000000 6 C 0.092428 7 H 0.000000 8 H 0.000000 9 C 0.092546 10 H 0.000000 11 H 0.000000 12 C -0.185029 13 H 0.000000 14 C 0.092564 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6422 ZZ= -36.8762 XY= 0.0023 XZ= -2.0256 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3227 ZZ= 2.0887 XY= 0.0023 XZ= -2.0256 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0007 ZZZ= 0.0004 XYY= 0.0011 XXY= -0.0001 XXZ= 0.0020 XZZ= 0.0006 YZZ= -0.0009 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6234 YYYY= -308.1862 ZZZZ= -86.5016 XXXY= 0.0144 XXXZ= -13.2360 YYYX= 0.0032 YYYZ= 0.0037 ZZZX= -2.6562 ZZZY= 0.0015 XXYY= -111.4763 XXZZ= -73.4604 YYZZ= -68.8248 XXYZ= 0.0030 YYXZ= -4.0256 ZZXY= 0.0021 N-N= 2.317651201749D+02 E-N=-1.001871190538D+03 KE= 2.312269519687D+02 Exact polarizability: 64.160 0.003 70.935 -5.804 0.002 49.765 Approx polarizability: 63.869 0.002 69.185 -7.400 0.002 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8975 -3.3289 -2.3739 0.0007 0.0008 0.0009 Low frequencies --- 1.1988 209.5530 396.0751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0485600 2.5575455 0.4527774 Diagonal vibrational hyperpolarizability: -0.0035999 -0.0057650 -0.0028953 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8975 209.5530 396.0751 Red. masses -- 9.8870 2.2190 6.7652 Frc consts -- 3.8969 0.0574 0.6253 IR Inten -- 5.8657 1.5764 0.0000 Raman Activ -- 0.0000 0.0000 16.9037 Depolar (P) -- 0.7404 0.7366 0.3843 Depolar (U) -- 0.8508 0.8483 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.03 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 11 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2292 422.0938 497.1555 Red. masses -- 4.3760 1.9981 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0002 6.3566 0.0000 Raman Activ -- 17.2147 0.0004 3.8784 Depolar (P) -- 0.7500 0.7288 0.5423 Depolar (U) -- 0.8571 0.8431 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 11 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1471 574.8356 876.2319 Red. masses -- 1.5776 2.6376 1.6030 Frc consts -- 0.2593 0.5135 0.7252 IR Inten -- 1.2914 0.0000 171.9008 Raman Activ -- 0.0000 36.2235 0.0005 Depolar (P) -- 0.7046 0.7495 0.7228 Depolar (U) -- 0.8267 0.8568 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.12 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.7133 905.2912 909.7050 Red. masses -- 1.3912 1.1815 1.1448 Frc consts -- 0.6300 0.5705 0.5582 IR Inten -- 0.0087 30.2050 0.0007 Raman Activ -- 9.7483 0.0000 0.7413 Depolar (P) -- 0.7221 0.7044 0.7500 Depolar (U) -- 0.8386 0.8266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 0.30 0.02 0.16 0.42 -0.02 0.17 -0.20 -0.11 -0.25 11 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 0.30 -0.02 0.16 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2036 1087.1821 1097.1423 Red. masses -- 1.2972 1.9464 1.2730 Frc consts -- 0.7940 1.3555 0.9028 IR Inten -- 3.4725 0.0000 38.3815 Raman Activ -- 0.0000 36.4420 0.0000 Depolar (P) -- 0.6578 0.1283 0.4536 Depolar (U) -- 0.7936 0.2274 0.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4615 1135.3752 1137.3927 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2934 0.7821 IR Inten -- 0.0001 4.2779 2.7765 Raman Activ -- 3.5618 0.0000 0.0000 Depolar (P) -- 0.7500 0.5204 0.6397 Depolar (U) -- 0.8571 0.6846 0.7803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 3 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.32 0.27 0.10 -0.24 0.12 0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.23 0.12 0.06 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9712 1222.0518 1247.4182 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0054 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9824 12.6201 7.7103 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.2181 1367.8180 1391.5828 Red. masses -- 1.3422 1.4594 1.8720 Frc consts -- 1.2699 1.6087 2.1359 IR Inten -- 6.2092 2.9351 0.0000 Raman Activ -- 0.0000 0.0000 23.8968 Depolar (P) -- 0.7497 0.6671 0.2108 Depolar (U) -- 0.8570 0.8003 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8347 1414.4480 1575.1955 Red. masses -- 1.3655 1.9621 1.4008 Frc consts -- 1.6036 2.3128 2.0478 IR Inten -- 0.0000 1.1723 4.9078 Raman Activ -- 26.1099 0.0011 0.0000 Depolar (P) -- 0.7500 0.7472 0.7164 Depolar (U) -- 0.8571 0.8553 0.8348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 11 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9440 1677.7173 1679.4666 Red. masses -- 1.2442 1.4322 1.2232 Frc consts -- 1.8905 2.3752 2.0327 IR Inten -- 0.0000 0.1994 11.5327 Raman Activ -- 18.3137 0.0005 0.0020 Depolar (P) -- 0.7500 0.7427 0.7488 Depolar (U) -- 0.8571 0.8523 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 3 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.08 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.33 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 11 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7068 1731.9978 3299.1578 Red. masses -- 1.2186 2.5166 1.0604 Frc consts -- 2.0281 4.4479 6.8000 IR Inten -- 0.0013 0.0000 18.6217 Raman Activ -- 18.7482 3.3245 1.1092 Depolar (P) -- 0.7470 0.7500 0.7424 Depolar (U) -- 0.8552 0.8571 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.00 -0.02 0.01 2 1 0.06 0.15 -0.32 0.03 0.02 -0.22 -0.09 0.27 0.14 3 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.20 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 7 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.31 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.13 -0.37 0.19 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.02 0.01 10 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.09 -0.27 0.14 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.20 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 15 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.30 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.12 0.36 0.19 34 35 36 A A A Frequencies -- 3299.6453 3303.9768 3305.9991 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7927 6.8389 6.8072 IR Inten -- 0.4251 0.0456 42.0825 Raman Activ -- 47.5313 149.3005 0.1443 Depolar (P) -- 0.7499 0.2670 0.4171 Depolar (U) -- 0.8571 0.4215 0.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.12 0.37 0.19 0.10 -0.28 -0.15 -0.11 0.32 0.17 3 1 0.06 0.02 -0.36 -0.04 -0.01 0.22 0.06 0.02 -0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.02 0.00 -0.04 -0.14 0.00 0.36 0.01 0.00 -0.02 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.05 0.01 0.28 -0.04 0.01 0.24 -0.05 0.01 0.33 8 1 0.09 0.27 -0.14 0.10 0.30 -0.15 0.10 0.30 -0.16 9 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.12 -0.37 0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 11 1 0.06 -0.02 -0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.02 0.00 -0.04 0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 -0.05 -0.01 0.28 0.04 0.01 -0.25 0.05 0.01 -0.33 16 1 0.09 -0.26 -0.14 -0.11 0.31 0.16 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.8855 3319.4570 3372.4347 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0353 7.4690 IR Inten -- 26.5163 0.0164 6.2668 Raman Activ -- 0.1800 319.4017 0.0713 Depolar (P) -- 0.1429 0.1420 0.5916 Depolar (U) -- 0.2500 0.2487 0.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 3 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.35 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.24 0.00 0.59 -0.20 0.00 0.51 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.15 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 11 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0692 3378.4274 3382.9507 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4888 7.4993 IR Inten -- 0.0116 0.0293 43.2458 Raman Activ -- 124.0594 93.9306 0.0822 Depolar (P) -- 0.6446 0.7463 0.7413 Depolar (U) -- 0.7839 0.8547 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 2 1 0.08 -0.25 -0.12 0.11 -0.31 -0.15 -0.09 0.28 0.13 3 1 0.05 0.02 -0.30 0.06 0.03 -0.41 -0.06 -0.03 0.37 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 6 6 -0.01 -0.03 0.05 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.07 -0.03 -0.40 -0.05 0.02 0.32 -0.05 0.03 0.35 8 1 0.11 0.32 -0.16 -0.08 -0.24 0.11 -0.09 -0.26 0.12 9 6 0.01 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.02 -0.04 10 1 -0.11 -0.33 0.16 0.08 0.22 -0.11 -0.09 -0.28 0.13 11 1 -0.07 0.03 0.40 0.05 -0.02 -0.31 -0.06 0.03 0.38 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 -0.01 0.00 0.03 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 0.01 -0.02 -0.04 15 1 -0.05 -0.02 0.27 -0.07 -0.03 0.43 -0.06 -0.03 0.36 16 1 -0.08 0.23 0.11 -0.11 0.33 0.16 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10287 447.39306 730.11229 X 0.99990 0.00019 -0.01382 Y -0.00019 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11863 Rotational constants (GHZ): 4.59102 4.03391 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.1 (Joules/Mol) 95.77296 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.86 603.18 607.30 715.30 (Kelvin) 759.88 827.06 1260.70 1261.39 1302.51 1308.86 1466.40 1564.21 1578.54 1593.39 1633.55 1636.45 1676.13 1758.26 1794.75 1823.24 1967.98 2002.17 2031.31 2035.07 2266.35 2310.59 2413.86 2416.37 2418.16 2491.96 4746.75 4747.45 4753.68 4756.59 4772.25 4775.95 4852.18 4860.28 4860.80 4867.31 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812146D-57 -57.090366 -131.455426 Total V=0 0.129306D+14 13.111619 30.190619 Vib (Bot) 0.216620D-69 -69.664302 -160.407984 Vib (Bot) 1 0.947979D+00 -0.023201 -0.053423 Vib (Bot) 2 0.451296D+00 -0.345539 -0.795633 Vib (Bot) 3 0.419085D+00 -0.377698 -0.869681 Vib (Bot) 4 0.415330D+00 -0.381607 -0.878683 Vib (Bot) 5 0.331421D+00 -0.479620 -1.104367 Vib (Bot) 6 0.303334D+00 -0.518079 -1.192922 Vib (Bot) 7 0.266458D+00 -0.574371 -1.322539 Vib (V=0) 0.344892D+01 0.537683 1.238061 Vib (V=0) 1 0.157176D+01 0.196386 0.452194 Vib (V=0) 2 0.117355D+01 0.069501 0.160032 Vib (V=0) 3 0.115241D+01 0.061605 0.141851 Vib (V=0) 4 0.115000D+01 0.060697 0.139761 Vib (V=0) 5 0.109987D+01 0.041340 0.095189 Vib (V=0) 6 0.108482D+01 0.035357 0.081412 Vib (V=0) 7 0.106657D+01 0.027989 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128274D+06 5.108139 11.761925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012976 -0.000010678 0.000001687 2 1 -0.000006697 0.000003486 0.000005248 3 1 -0.000015004 0.000005053 0.000000739 4 6 0.000025193 0.000000172 -0.000011953 5 1 0.000003568 -0.000001516 0.000002952 6 6 -0.000000774 0.000007082 0.000046776 7 1 -0.000006153 -0.000013646 -0.000027490 8 1 -0.000009446 -0.000002637 -0.000003896 9 6 -0.000051416 0.000013182 0.000034712 10 1 -0.000002024 0.000008035 -0.000013179 11 1 -0.000001558 -0.000005970 -0.000004929 12 6 0.000009271 -0.000025018 -0.000011522 13 1 0.000003352 0.000000260 -0.000003706 14 6 0.000048540 -0.000015004 0.000001348 15 1 -0.000004633 0.000032467 -0.000013523 16 1 -0.000005194 0.000004732 -0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051416 RMS 0.000016987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059976 RMS 0.000015287 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07778 0.01265 0.01383 0.01761 0.02156 Eigenvalues --- 0.02339 0.02799 0.03378 0.04233 0.04762 Eigenvalues --- 0.05006 0.06178 0.07377 0.09519 0.11832 Eigenvalues --- 0.12337 0.13387 0.14054 0.14171 0.15900 Eigenvalues --- 0.16163 0.16694 0.16717 0.18250 0.23515 Eigenvalues --- 0.25841 0.30632 0.33349 0.36294 0.38979 Eigenvalues --- 0.39225 0.39314 0.39324 0.39421 0.39563 Eigenvalues --- 0.39734 0.40034 0.47124 0.50703 0.54404 Eigenvalues --- 0.60473 1.128601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R3 R20 1 0.53514 -0.53505 -0.16036 0.16034 -0.15956 R18 D11 D15 D12 D13 1 0.15956 -0.13780 -0.13772 -0.13408 -0.13405 Angle between quadratic step and forces= 63.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020078 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R4 3.81791 0.00001 0.00000 0.00015 0.00015 3.81806 R5 4.52065 -0.00002 0.00000 0.00005 0.00005 4.52070 R6 4.52076 0.00000 0.00000 -0.00006 -0.00006 4.52070 R7 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R8 2.62537 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R9 5.24727 0.00002 0.00000 0.00026 0.00026 5.24753 R10 5.24654 0.00001 0.00000 0.00099 0.00099 5.24753 R11 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03002 R12 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R13 3.81791 -0.00001 0.00000 0.00015 0.00015 3.81806 R14 4.52000 0.00001 0.00000 0.00069 0.00069 4.52070 R15 4.52092 0.00000 0.00000 -0.00022 -0.00022 4.52070 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.62529 0.00004 0.00000 0.00004 0.00004 2.62534 R19 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R20 2.62531 0.00002 0.00000 0.00003 0.00003 2.62534 R21 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98661 -0.00002 0.00000 -0.00010 -0.00010 1.98651 A2 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A3 2.07463 0.00002 0.00000 0.00011 0.00011 2.07474 A4 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A5 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A6 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A7 2.07467 0.00001 0.00000 0.00008 0.00008 2.07474 A8 2.07714 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A9 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A10 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A11 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A12 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A13 2.06294 -0.00003 0.00000 -0.00011 -0.00011 2.06283 A14 2.10287 0.00006 0.00000 0.00027 0.00027 2.10314 A15 2.06297 -0.00003 0.00000 -0.00014 -0.00014 2.06283 A16 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A17 2.07720 0.00000 0.00000 -0.00013 -0.00013 2.07707 A18 1.98653 0.00001 0.00000 -0.00002 -0.00002 1.98651 D1 0.31571 0.00000 0.00000 -0.00014 -0.00014 0.31556 D2 3.10268 0.00000 0.00000 0.00001 0.00001 3.10268 D3 2.87114 0.00000 0.00000 -0.00010 -0.00010 2.87103 D4 -0.62508 0.00001 0.00000 0.00005 0.00005 -0.62503 D5 0.62519 -0.00001 0.00000 -0.00015 -0.00015 0.62503 D6 -3.10271 0.00000 0.00000 0.00002 0.00002 -3.10268 D7 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 D8 -0.31575 0.00001 0.00000 0.00018 0.00018 -0.31556 D9 0.31546 0.00001 0.00000 0.00011 0.00011 0.31556 D10 3.10254 0.00002 0.00000 0.00015 0.00015 3.10268 D11 2.87102 -0.00001 0.00000 0.00001 0.00001 2.87103 D12 -0.62508 0.00000 0.00000 0.00005 0.00005 -0.62503 D13 0.62463 0.00001 0.00000 0.00040 0.00040 0.62503 D14 -3.10278 -0.00001 0.00000 0.00010 0.00010 -3.10268 D15 -2.87148 0.00002 0.00000 0.00044 0.00044 -2.87103 D16 -0.31571 0.00000 0.00000 0.00014 0.00014 -0.31556 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.881667D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R6 R(3,9) 2.3923 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R10 R(4,15) 2.7763 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3919 -DE/DX = 0.0 ! ! R15 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R20 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R22 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8246 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.006 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8676 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1907 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1921 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8696 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0113 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8148 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0106 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1975 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4857 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1994 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8749 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.015 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8198 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0888 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7702 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.504 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8146 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8205 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.772 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.4984 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0909 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 18.0742 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 177.7622 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 164.4973 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -35.8147 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.7888 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7762 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5236 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-23|Freq|RHF|3-21G|C6H10|CT307|16-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-1.0556091482,-1.6965211424,1.3918727499|H,-1.956624606 2,-2.2845066257,1.3780807287|H,-1.0263539715,-0.9657453068,2.178698171 6|C,0.1342961983,-2.2772891359,0.9713141712|H,0.0807207426,-3.17285100 69,0.3775485749|C,1.3069456035,-1.5333019105,0.9326017762|H,1.47674686 64,-0.7928470883,1.6921953501|H,2.2072380109,-1.9967877915,0.568691892 |C,-1.436929202,-0.398761866,-0.1088715369|H,-2.3372437641,0.064572968 8,0.2551567037|H,-1.606630479,-1.1392744933,-0.8683494768|C,-0.2644042 335,0.3453441428,-0.1475302904|H,-0.2109061087,1.2409765908,0.44612077 69|C,0.9254391581,-0.2355385764,-0.5680907046|H,0.8961941509,-0.966672 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 17:39:44 2010.