Entering Link 1 = C:\G09W\l1.exe PID= 1548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 2\chair_ts_berny_maw.chk --------------------------------------------------------- # 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13267 -0.17651 -2.48648 H 0.19549 -1.24144 -2.34876 C 1.30099 0.56357 -2.36248 H 2.23846 0.09457 -2.13689 H 1.29866 1.63001 -2.48942 C -1.1114 0.36774 -2.77658 H -1.23426 1.42441 -2.92421 H -1.98489 -0.24823 -2.86186 C -0.13733 0.43792 -0.52122 H -0.13731 1.51356 -0.52122 C 1.09042 -0.21069 -0.52122 H 2.01207 0.33726 -0.52122 H 1.15177 -1.28291 -0.52122 C -1.36508 -0.2107 -0.52122 H -1.4264 -1.28293 -0.52122 H -2.28674 0.33721 -0.52122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0767 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0085 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.9867 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.0054 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.3316 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 82.3679 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 88.0091 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 77.7719 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 108.8566 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 56.1006 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 119.4007 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 102.9107 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 107.2095 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 75.3353 calculate D2E/DX2 analytically ! ! A20 A(1,9,14) 88.6678 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A22 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A23 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A24 A(3,11,9) 84.9878 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 112.2638 calculate D2E/DX2 analytically ! ! A26 A(4,11,9) 115.7901 calculate D2E/DX2 analytically ! ! A27 A(4,11,12) 55.259 calculate D2E/DX2 analytically ! ! A28 A(4,11,13) 96.85 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -62.8761 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -61.1838 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 117.1239 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 118.8162 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) 97.6926 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) -82.3074 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) 34.8164 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) 36.5088 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,7) 79.3625 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,8) -100.6375 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) 175.6102 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) 60.4969 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,14) -65.5767 calculate D2E/DX2 analytically ! ! D22 D(3,1,9,10) 58.5698 calculate D2E/DX2 analytically ! ! D23 D(3,1,9,11) -56.5435 calculate D2E/DX2 analytically ! ! D24 D(3,1,9,14) 177.3829 calculate D2E/DX2 analytically ! ! D25 D(6,1,9,10) -66.4347 calculate D2E/DX2 analytically ! ! D26 D(6,1,9,11) 178.452 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) 52.3784 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -58.1674 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,13) 63.4831 calculate D2E/DX2 analytically ! ! D30 D(5,3,11,9) 60.84 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,13) -177.5095 calculate D2E/DX2 analytically ! ! D32 D(1,9,11,3) 35.0205 calculate D2E/DX2 analytically ! ! D33 D(1,9,11,4) 38.5019 calculate D2E/DX2 analytically ! ! D34 D(1,9,11,12) 101.984 calculate D2E/DX2 analytically ! ! D35 D(1,9,11,13) -78.016 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) -66.9635 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,4) -63.4821 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,3) 113.0365 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,4) 116.5179 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(1,9,14,15) 71.1904 calculate D2E/DX2 analytically ! ! D45 D(1,9,14,16) -108.8096 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.132673 -0.176509 -2.486483 2 1 0 0.195495 -1.241442 -2.348755 3 6 0 1.300995 0.563566 -2.362480 4 1 0 2.238458 0.094575 -2.136892 5 1 0 1.298658 1.630012 -2.489422 6 6 0 -1.111401 0.367740 -2.776583 7 1 0 -1.234261 1.424413 -2.924214 8 1 0 -1.984886 -0.248229 -2.861858 9 6 0 -0.137326 0.437922 -0.521217 10 1 0 -0.137314 1.513561 -0.521217 11 6 0 1.090422 -0.210688 -0.521217 12 1 0 2.012069 0.337261 -0.521217 13 1 0 1.151773 -1.282912 -0.521217 14 6 0 -1.365078 -0.210700 -0.521217 15 1 0 -1.426403 -1.282934 -0.521217 16 1 0 -2.286736 0.337215 -0.521217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.076703 2.504183 2.339830 2.893553 2.712372 10 H 2.606050 3.322755 2.522196 3.204407 2.439141 11 C 2.186486 2.281062 2.008498 2.005388 2.702845 12 H 2.767374 3.021943 1.986729 1.649411 2.460486 13 H 2.474866 2.063028 2.611896 2.385113 3.518598 14 C 2.471173 2.614903 3.331319 3.960944 3.789135 15 H 2.741745 2.443803 3.773395 4.235463 4.448038 16 H 3.159070 3.463167 4.038973 4.811099 4.289547 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.457728 2.819721 3.059883 0.000000 10 H 2.710799 2.643036 3.463529 1.075639 0.000000 11 C 3.204572 3.721842 3.864911 1.388547 2.116689 12 H 3.852749 4.182697 4.668731 2.151751 2.450210 13 H 3.596288 4.335569 4.048185 2.150127 3.079286 14 C 2.342141 2.909485 2.421606 1.388555 2.116715 15 H 2.812584 3.625057 2.619374 2.150131 3.079308 16 H 2.543427 2.839736 2.431556 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 0.201160 0.856339 -0.500949 2 1 0 0.174824 0.504773 -1.517171 3 6 0 1.406777 0.773622 0.182942 4 1 0 2.286461 0.373297 -0.281360 5 1 0 1.492492 1.109342 1.199491 6 6 0 -0.972685 1.363045 0.040735 7 1 0 -1.005847 1.728216 1.050189 8 1 0 -1.879224 1.405199 -0.530294 9 6 0 -0.179310 -0.914115 0.515630 10 1 0 -0.100725 -0.700644 1.566940 11 6 0 0.993848 -1.156967 -0.186357 12 1 0 1.950108 -1.133895 0.298119 13 1 0 0.976516 -1.375463 -1.237730 14 6 0 -1.447230 -0.928711 -0.050277 15 1 0 -1.586519 -1.135806 -1.094861 16 1 0 -2.323451 -0.734296 0.536327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8345432 4.3580650 2.7338236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 238.6938065403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.427849045 A.U. after 16 cycles Convg = 0.4255D-08 -V/T = 1.9990 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=4652799. 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= 9.22D-02 1.69D-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= 6.40D-03 3.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.63D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.33D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-09 8.44D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-11 6.61D-07. Inverted reduced A of dimension 229 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 -- -11.19041 -11.18928 -11.16917 -11.16413 -11.15307 Alpha occ. eigenvalues -- -11.13635 -1.15161 -1.01594 -0.97280 -0.86730 Alpha occ. eigenvalues -- -0.78340 -0.77753 -0.65774 -0.63340 -0.61288 Alpha occ. eigenvalues -- -0.60025 -0.56396 -0.52503 -0.50645 -0.50487 Alpha occ. eigenvalues -- -0.49057 -0.27455 -0.23566 Alpha virt. eigenvalues -- 0.12287 0.18857 0.24651 0.25601 0.26981 Alpha virt. eigenvalues -- 0.30966 0.31743 0.33203 0.35586 0.37260 Alpha virt. eigenvalues -- 0.38399 0.39007 0.45094 0.52540 0.54792 Alpha virt. eigenvalues -- 0.56748 0.61974 0.85886 0.88874 0.92761 Alpha virt. eigenvalues -- 0.93200 0.97506 1.02578 1.04093 1.05350 Alpha virt. eigenvalues -- 1.05532 1.07987 1.08765 1.14516 1.22646 Alpha virt. eigenvalues -- 1.27793 1.28702 1.29300 1.32686 1.35175 Alpha virt. eigenvalues -- 1.35906 1.38029 1.39925 1.41966 1.42769 Alpha virt. eigenvalues -- 1.46212 1.57205 1.59625 1.66200 1.79688 Alpha virt. eigenvalues -- 1.80346 1.95084 2.14516 2.18305 2.33461 Alpha virt. eigenvalues -- 2.49062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.745093 0.414393 0.404973 -0.045904 -0.047999 0.563517 2 H 0.414393 0.434545 -0.045521 -0.000634 0.001661 -0.029594 3 C 0.404973 -0.045521 5.532176 0.402209 0.395410 -0.085974 4 H -0.045904 -0.000634 0.402209 0.467593 -0.018345 0.002388 5 H -0.047999 0.001661 0.395410 -0.018345 0.427152 0.001897 6 C 0.563517 -0.029594 -0.085974 0.002388 0.001897 5.366369 7 H -0.059149 0.001801 0.001167 0.000005 0.001448 0.403909 8 H -0.049984 -0.001355 0.002584 -0.000045 0.000017 0.401575 9 C -0.343038 -0.011643 -0.149463 0.002260 0.001466 -0.114970 10 H -0.005298 0.000389 -0.000469 0.000381 0.000520 0.001660 11 C -0.186633 -0.008301 0.035063 -0.044660 -0.003473 -0.026019 12 H -0.000653 0.001042 -0.040020 -0.015106 0.000897 0.000143 13 H -0.001768 -0.000484 -0.007893 0.000512 0.000201 0.000786 14 C -0.101244 0.000897 -0.014103 0.000038 0.000336 -0.060166 15 H 0.000352 0.000604 0.000414 0.000000 -0.000003 -0.002114 16 H 0.000705 0.000102 -0.000063 0.000001 0.000002 -0.001500 7 8 9 10 11 12 1 C -0.059149 -0.049984 -0.343038 -0.005298 -0.186633 -0.000653 2 H 0.001801 -0.001355 -0.011643 0.000389 -0.008301 0.001042 3 C 0.001167 0.002584 -0.149463 -0.000469 0.035063 -0.040020 4 H 0.000005 -0.000045 0.002260 0.000381 -0.044660 -0.015106 5 H 0.001448 0.000017 0.001466 0.000520 -0.003473 0.000897 6 C 0.403909 0.401575 -0.114970 0.001660 -0.026019 0.000143 7 H 0.482381 -0.021369 0.001459 0.000304 0.000548 0.000007 8 H -0.021369 0.463621 -0.000564 0.000080 0.000073 -0.000001 9 C 0.001459 -0.000564 5.693695 0.409589 0.409735 -0.043832 10 H 0.000304 0.000080 0.409589 0.428954 -0.043755 -0.000976 11 C 0.000548 0.000073 0.409735 -0.043755 5.632937 0.399537 12 H 0.000007 -0.000001 -0.043832 -0.000976 0.399537 0.460529 13 H -0.000009 -0.000002 -0.048392 0.001669 0.396422 -0.017660 14 C -0.000814 -0.003538 0.561411 -0.030063 -0.092166 0.002395 15 H 0.000068 -0.000064 -0.058572 0.001781 0.001704 0.000000 16 H 0.000088 -0.001458 -0.047476 -0.001497 0.002512 -0.000039 13 14 15 16 1 C -0.001768 -0.101244 0.000352 0.000705 2 H -0.000484 0.000897 0.000604 0.000102 3 C -0.007893 -0.014103 0.000414 -0.000063 4 H 0.000512 0.000038 0.000000 0.000001 5 H 0.000201 0.000336 -0.000003 0.000002 6 C 0.000786 -0.060166 -0.002114 -0.001500 7 H -0.000009 -0.000814 0.000068 0.000088 8 H -0.000002 -0.003538 -0.000064 -0.001458 9 C -0.048392 0.561411 -0.058572 -0.047476 10 H 0.001669 -0.030063 0.001781 -0.001497 11 C 0.396422 -0.092166 0.001704 0.002512 12 H -0.017660 0.002395 0.000000 -0.000039 13 H 0.433017 0.002138 0.001379 0.000014 14 C 0.002138 5.337460 0.401005 0.397309 15 H 0.001379 0.401005 0.478070 -0.021170 16 H 0.000014 0.397309 -0.021170 0.452519 Mulliken atomic charges: 1 1 C -0.287364 2 H 0.242097 3 C -0.430490 4 H 0.249307 5 H 0.238814 6 C -0.421907 7 H 0.188157 8 H 0.210430 9 C -0.261663 10 H 0.236731 11 C -0.473525 12 H 0.253737 13 H 0.240070 14 C -0.400894 15 H 0.196547 16 H 0.219953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045267 3 C 0.057631 6 C -0.023320 9 C -0.024931 11 C 0.020282 14 C 0.015606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.377633 2 H 0.410744 3 C -0.880965 4 H 0.438188 5 H 0.468545 6 C -0.961728 7 H 0.417673 8 H 0.478074 9 C -0.420013 10 H 0.428927 11 C -0.873116 12 H 0.448779 13 H 0.439331 14 C -0.931727 15 H 0.406647 16 H 0.508274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033111 2 H 0.000000 3 C 0.025768 4 H 0.000000 5 H 0.000000 6 C -0.065982 7 H 0.000000 8 H 0.000000 9 C 0.008913 10 H 0.000000 11 C 0.014994 12 H 0.000000 13 H 0.000000 14 C -0.016805 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 535.5775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1799 Y= -0.3909 Z= 0.0419 Tot= 1.2437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6908 YY= -48.4191 ZZ= -36.1724 XY= -1.6652 XZ= 0.7584 YZ= 3.6611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4033 YY= -8.3250 ZZ= 3.9217 XY= -1.6652 XZ= 0.7584 YZ= 3.6611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4480 YYY= 0.2077 ZZZ= 0.0770 XYY= 0.6027 XXY= -0.9009 XXZ= 0.6389 XZZ= 0.5384 YZZ= -0.5803 YYZ= 0.9285 XYZ= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.6905 YYYY= -349.0907 ZZZZ= -91.1339 XXXY= -9.1250 XXXZ= 2.0177 YYYX= -4.4891 YYYZ= 15.2313 ZZZX= 1.4951 ZZZY= 7.9694 XXYY= -114.2923 XXZZ= -69.7439 YYZZ= -65.8303 XXYZ= 3.4209 YYXZ= 1.7983 ZZXY= -0.4453 N-N= 2.386938065403D+02 E-N=-1.015543957855D+03 KE= 2.316533702321D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.067 -4.104 64.069 3.175 13.147 47.724 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 -0.037517337 0.002605443 -0.184694629 2 1 -0.001877715 0.004524943 -0.005678014 3 6 0.004529026 -0.035833046 -0.011416724 4 1 0.004276328 -0.000385286 -0.047165224 5 1 -0.000903826 -0.000320301 0.007660375 6 6 0.048788273 -0.027412950 -0.022838202 7 1 -0.000161210 -0.000037399 0.002623665 8 1 0.003501793 -0.000729096 -0.004166679 9 6 -0.070195364 -0.014934651 0.164827403 10 1 0.000118014 -0.002990731 -0.001501829 11 6 0.004489922 0.038480631 0.024537338 12 1 -0.006196993 -0.001485124 0.047945388 13 1 0.002853395 0.002985454 -0.002245537 14 6 0.045821224 0.034760231 0.029984910 15 1 -0.000085205 0.000452344 -0.001024986 16 1 0.002559676 0.000319538 0.003152744 ------------------------------------------------------------------- Cartesian Forces: Max 0.184694629 RMS 0.041840359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178786508 RMS 0.023067020 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08876 -0.01393 0.01005 0.01268 0.01605 Eigenvalues --- 0.01843 0.02002 0.02019 0.02320 0.02449 Eigenvalues --- 0.02693 0.03052 0.03179 0.03958 0.04633 Eigenvalues --- 0.05016 0.06558 0.07157 0.07569 0.08325 Eigenvalues --- 0.10597 0.11216 0.12189 0.12319 0.12758 Eigenvalues --- 0.14772 0.14903 0.30045 0.35517 0.36125 Eigenvalues --- 0.38840 0.39167 0.39455 0.39678 0.39782 Eigenvalues --- 0.39984 0.40126 0.40248 0.40417 0.43980 Eigenvalues --- 0.49910 0.51163 Eigenvectors required to have negative eigenvalues: R7 D42 D5 D27 D1 1 0.37645 -0.28547 -0.24732 -0.22505 -0.18789 D38 D26 D24 D34 D14 1 -0.18754 -0.18752 -0.18555 -0.17481 -0.17152 RFO step: Lambda0=9.373470865D-03 Lambda=-1.33328133D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.05593205 RMS(Int)= 0.00396033 Iteration 2 RMS(Cart)= 0.00892095 RMS(Int)= 0.00057443 Iteration 3 RMS(Cart)= 0.00002201 RMS(Int)= 0.00057425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00532 0.00000 0.00252 0.00252 2.03518 R2 2.62397 -0.00035 0.00000 -0.00747 -0.00677 2.61720 R3 2.62399 -0.05266 0.00000 -0.03693 -0.03693 2.58706 R4 3.92440 0.17879 0.00000 0.23801 0.23718 4.16158 R5 2.02622 -0.01569 0.00000 -0.00529 -0.00540 2.02082 R6 2.02952 -0.00122 0.00000 -0.00049 -0.00049 2.02904 R7 3.79551 0.03746 0.00000 -0.01033 -0.01042 3.78509 R8 3.75437 0.02660 0.00000 0.05906 0.05940 3.81377 R9 3.78963 0.02121 0.00000 0.03699 0.03738 3.82702 R10 2.02954 -0.00038 0.00000 -0.00038 -0.00038 2.02916 R11 2.02621 -0.00210 0.00000 0.00058 0.00058 2.02679 R12 2.03266 -0.00299 0.00000 0.00259 0.00259 2.03525 R13 2.62397 -0.00084 0.00000 -0.01061 -0.01067 2.61330 R14 2.62399 -0.05930 0.00000 -0.03622 -0.03622 2.58777 R15 2.02622 -0.02050 0.00000 -0.00701 -0.00723 2.01900 R16 2.02952 -0.00282 0.00000 -0.00095 -0.00095 2.02858 R17 2.02954 -0.00045 0.00000 -0.00059 -0.00059 2.02895 R18 2.02621 -0.00204 0.00000 0.00054 0.00054 2.02675 A1 2.05681 -0.00382 0.00000 -0.00791 -0.00710 2.04971 A2 2.05684 -0.00498 0.00000 -0.02678 -0.02691 2.02993 A3 1.75112 -0.00183 0.00000 0.03879 0.03827 1.78939 A4 2.16954 0.00880 0.00000 0.03469 0.03297 2.20250 A5 1.43759 -0.02583 0.00000 -0.05696 -0.05648 1.38111 A6 1.53605 0.03640 0.00000 -0.01427 -0.01193 1.52412 A7 2.11918 0.00453 0.00000 0.00431 0.00365 2.12283 A8 2.11398 -0.00578 0.00000 0.00213 0.00230 2.11627 A9 1.35737 0.03597 0.00000 0.04917 0.05011 1.40748 A10 1.89991 0.02540 0.00000 0.04300 0.04326 1.94316 A11 2.05003 0.00125 0.00000 -0.00644 -0.00674 2.04329 A12 0.97914 0.00494 0.00000 0.02310 0.02282 1.00196 A13 2.08393 -0.02005 0.00000 -0.04451 -0.04527 2.03867 A14 1.79613 -0.01370 0.00000 -0.03230 -0.03234 1.76379 A15 2.11396 0.00080 0.00000 0.00801 0.00779 2.12175 A16 2.11920 -0.00213 0.00000 -0.00451 -0.00474 2.11447 A17 2.05002 0.00133 0.00000 -0.00350 -0.00372 2.04630 A18 1.87116 -0.00825 0.00000 0.03644 0.03578 1.90694 A19 1.31485 -0.01110 0.00000 -0.03283 -0.03276 1.28209 A20 1.54755 0.02902 0.00000 -0.03375 -0.03139 1.51616 A21 2.05681 -0.00811 0.00000 -0.00528 -0.00466 2.05215 A22 2.05684 -0.00711 0.00000 -0.02375 -0.02368 2.03316 A23 2.16954 0.01522 0.00000 0.02902 0.02718 2.19672 A24 1.48332 0.02452 0.00000 0.03177 0.03210 1.51542 A25 1.95937 -0.01365 0.00000 -0.03149 -0.03217 1.92720 A26 2.02092 0.01573 0.00000 0.02707 0.02703 2.04795 A27 0.96445 0.00689 0.00000 0.03215 0.03193 0.99638 A28 1.69035 -0.00971 0.00000 -0.02359 -0.02350 1.66685 A29 2.11918 0.00029 0.00000 0.00458 0.00385 2.12303 A30 2.11398 0.00041 0.00000 0.00638 0.00629 2.12026 A31 2.05003 -0.00070 0.00000 -0.01096 -0.01107 2.03896 A32 2.11396 0.00122 0.00000 0.00820 0.00798 2.12194 A33 2.11920 -0.00221 0.00000 -0.00442 -0.00465 2.11456 A34 2.05002 0.00099 0.00000 -0.00378 -0.00401 2.04601 D1 0.00000 0.01550 0.00000 0.03869 0.03861 0.03861 D2 3.14159 -0.00275 0.00000 -0.00544 -0.00563 3.13596 D3 -1.09740 -0.00618 0.00000 -0.02948 -0.02938 -1.12678 D4 -1.06786 -0.00347 0.00000 -0.01054 -0.01029 -1.07815 D5 3.14159 0.02496 0.00000 -0.01191 -0.01242 3.12918 D6 0.00000 0.00671 0.00000 -0.05604 -0.05666 -0.05666 D7 2.04420 0.00328 0.00000 -0.08008 -0.08041 1.96379 D8 2.07373 0.00598 0.00000 -0.06115 -0.06132 2.01242 D9 1.70506 0.00038 0.00000 0.05380 0.05403 1.75908 D10 -1.43654 -0.01787 0.00000 0.00967 0.00979 -1.42675 D11 0.60766 -0.02130 0.00000 -0.01436 -0.01396 0.59370 D12 0.63720 -0.01860 0.00000 0.00457 0.00513 0.64232 D13 3.14159 0.00730 0.00000 -0.00571 -0.00549 3.13610 D14 0.00000 0.00605 0.00000 -0.04603 -0.04581 -0.04581 D15 0.00000 -0.00215 0.00000 0.04489 0.04502 0.04502 D16 3.14159 -0.00341 0.00000 0.00457 0.00470 -3.13689 D17 1.38514 -0.00964 0.00000 -0.04036 -0.04071 1.34443 D18 -1.75646 -0.01090 0.00000 -0.08068 -0.08103 -1.83748 D19 3.06498 -0.00239 0.00000 -0.03594 -0.03626 3.02872 D20 1.05587 0.00743 0.00000 -0.01792 -0.01802 1.03785 D21 -1.14453 -0.00120 0.00000 -0.06729 -0.06777 -1.21230 D22 1.02224 0.00492 0.00000 -0.01789 -0.01771 1.00453 D23 -0.98687 0.01474 0.00000 0.00013 0.00053 -0.98634 D24 3.09592 0.00611 0.00000 -0.04924 -0.04922 3.04669 D25 -1.15950 -0.00072 0.00000 -0.06366 -0.06400 -1.22350 D26 3.11457 0.00910 0.00000 -0.04564 -0.04576 3.06881 D27 0.91418 0.00047 0.00000 -0.09501 -0.09552 0.81866 D28 -1.01521 -0.01552 0.00000 -0.05415 -0.05278 -1.06799 D29 1.10799 -0.00664 0.00000 -0.03833 -0.03775 1.07024 D30 1.06186 -0.00461 0.00000 -0.02880 -0.02866 1.03320 D31 -3.09812 0.00427 0.00000 -0.01299 -0.01363 -3.11176 D32 0.61122 -0.01777 0.00000 -0.00745 -0.00812 0.60311 D33 0.67199 -0.01614 0.00000 0.00520 0.00501 0.67700 D34 1.77996 -0.00090 0.00000 0.05666 0.05644 1.83640 D35 -1.36164 -0.01691 0.00000 0.00900 0.00867 -1.35296 D36 -1.16873 -0.00423 0.00000 -0.03397 -0.03419 -1.20292 D37 -1.10797 -0.00260 0.00000 -0.02131 -0.02106 -1.12903 D38 0.00000 0.01264 0.00000 0.03014 0.03037 0.03037 D39 3.14159 -0.00338 0.00000 -0.01752 -0.01740 3.12419 D40 1.97286 0.00471 0.00000 -0.08730 -0.08796 1.88490 D41 2.03362 0.00634 0.00000 -0.07465 -0.07483 1.95879 D42 3.14159 0.02158 0.00000 -0.02319 -0.02340 3.11819 D43 0.00000 0.00557 0.00000 -0.07085 -0.07117 -0.07117 D44 1.24251 -0.00124 0.00000 -0.01812 -0.01892 1.22359 D45 -1.89909 -0.00247 0.00000 -0.05889 -0.05969 -1.95877 D46 3.14159 0.00420 0.00000 0.00123 0.00167 -3.13992 D47 0.00000 0.00298 0.00000 -0.03955 -0.03910 -0.03910 D48 0.00000 -0.00474 0.00000 0.05457 0.05492 0.05492 D49 3.14159 -0.00596 0.00000 0.01379 0.01415 -3.12745 Item Value Threshold Converged? Maximum Force 0.178787 0.000450 NO RMS Force 0.023067 0.000300 NO Maximum Displacement 0.209247 0.001800 NO RMS Displacement 0.059588 0.001200 NO Predicted change in Energy=-5.215378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141872 -0.188488 -2.549658 2 1 0 0.227363 -1.258200 -2.458681 3 6 0 1.289528 0.562232 -2.356186 4 1 0 2.234397 0.101677 -2.159545 5 1 0 1.275191 1.632783 -2.437357 6 6 0 -1.113192 0.301366 -2.792658 7 1 0 -1.295720 1.354716 -2.893419 8 1 0 -1.949342 -0.356848 -2.926560 9 6 0 -0.126335 0.448710 -0.458777 10 1 0 -0.110924 1.524527 -0.410488 11 6 0 1.089785 -0.207030 -0.517631 12 1 0 2.015625 0.325366 -0.488125 13 1 0 1.147944 -1.278393 -0.551535 14 6 0 -1.360180 -0.142579 -0.515620 15 1 0 -1.470673 -1.209441 -0.564334 16 1 0 -2.258200 0.442451 -0.475848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076972 0.000000 3 C 1.384965 2.110135 0.000000 4 H 2.148266 2.442731 1.069372 0.000000 5 H 2.148035 3.075091 1.073720 1.827988 0.000000 6 C 1.369011 2.083478 2.455936 3.412779 2.757405 7 H 2.136895 3.055505 2.756838 3.817120 2.625814 8 H 2.131566 2.401956 3.414720 4.278110 3.820414 9 C 2.202213 2.652973 2.370172 2.930204 2.698348 10 H 2.752158 3.471758 2.583218 3.253341 2.457892 11 C 2.242324 2.369896 2.002983 2.025170 2.665452 12 H 2.832828 3.096555 2.018160 1.700453 2.461115 13 H 2.488487 2.117802 2.581610 2.381317 3.470946 14 C 2.528948 2.745977 3.302331 3.960193 3.713511 15 H 2.753935 2.544456 3.737414 4.241612 4.373354 16 H 3.234056 3.605811 4.017013 4.809822 4.212987 6 7 8 9 10 6 C 0.000000 7 H 1.073785 0.000000 8 H 1.072531 1.832422 0.000000 9 C 2.538228 2.848823 3.172102 0.000000 10 H 2.859265 2.756361 3.640051 1.077010 0.000000 11 C 3.207386 3.711341 3.880938 1.382898 2.109851 12 H 3.885993 4.220190 4.704502 2.145709 2.442586 13 H 3.554013 4.288260 4.010382 2.148319 3.075874 14 C 2.333022 2.810690 2.491115 1.369390 2.085890 15 H 2.715835 3.468450 2.556590 2.137253 3.057313 16 H 2.588157 2.757398 2.596201 2.131943 2.405401 11 12 13 14 15 11 C 0.000000 12 H 1.068407 0.000000 13 H 1.073476 1.824537 0.000000 14 C 2.450814 3.408194 2.753552 0.000000 15 H 2.750083 3.809949 2.619555 1.073674 0.000000 16 H 3.410657 4.275446 3.816916 1.072513 1.832151 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 0.192188 0.955863 -0.456520 2 1 0 0.207675 0.722864 -1.507872 3 6 0 1.370821 0.789478 0.251481 4 1 0 2.273877 0.476742 -0.228355 5 1 0 1.425765 1.008448 1.301199 6 6 0 -1.015710 1.337575 0.062587 7 1 0 -1.128361 1.584197 1.101577 8 1 0 -1.881548 1.437499 -0.562442 9 6 0 -0.151275 -1.014854 0.464375 10 1 0 -0.073468 -0.925189 1.534822 11 6 0 1.024332 -1.116728 -0.256720 12 1 0 1.977674 -1.135104 0.225250 13 1 0 1.019327 -1.224640 -1.324746 14 6 0 -1.413658 -0.957813 -0.063227 15 1 0 -1.585666 -1.039982 -1.119843 16 1 0 -2.275460 -0.865965 0.568553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6835612 4.3736112 2.6979987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 237.6714796538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.479305351 A.U. after 15 cycles Convg = 0.3024D-08 -V/T = 1.9993 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 -0.027137852 -0.009972589 -0.152719972 2 1 0.000833074 0.003256583 -0.004164468 3 6 0.001274844 -0.033147518 0.001958346 4 1 0.005932678 -0.000589368 -0.043445179 5 1 -0.000786772 -0.000363112 0.006494554 6 6 0.032980990 -0.016837893 -0.010873013 7 1 -0.000310783 -0.000121700 0.001134118 8 1 0.002558054 0.000080474 -0.003635201 9 6 -0.055303654 0.000863323 0.135861759 10 1 0.002050022 -0.002029909 -0.000145922 11 6 0.005716901 0.035401633 0.007421900 12 1 -0.002694657 -0.000714125 0.044642648 13 1 0.001777216 0.002078663 -0.001659297 14 6 0.031849084 0.022109271 0.015865983 15 1 -0.000410362 0.000296013 0.000719871 16 1 0.001671219 -0.000309744 0.002543872 ------------------------------------------------------------------- Cartesian Forces: Max 0.152719972 RMS 0.033976656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137759222 RMS 0.017468530 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08440 -0.00692 0.01006 0.01269 0.01615 Eigenvalues --- 0.01843 0.02002 0.02026 0.02324 0.02451 Eigenvalues --- 0.02709 0.03070 0.03182 0.03950 0.04642 Eigenvalues --- 0.05036 0.06552 0.07154 0.07538 0.08317 Eigenvalues --- 0.10673 0.11214 0.12198 0.12322 0.12733 Eigenvalues --- 0.14770 0.14900 0.29966 0.35504 0.36117 Eigenvalues --- 0.38837 0.39167 0.39451 0.39678 0.39782 Eigenvalues --- 0.39984 0.40125 0.40248 0.40419 0.43884 Eigenvalues --- 0.49905 0.51693 Eigenvectors required to have negative eigenvalues: R7 D42 D5 D1 D38 1 0.40666 -0.28567 -0.24912 -0.20304 -0.20071 D34 D27 D9 D26 D24 1 -0.19894 -0.19869 -0.18863 -0.17621 -0.17447 RFO step: Lambda0=9.822213115D-03 Lambda=-9.73320657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.05518325 RMS(Int)= 0.00352095 Iteration 2 RMS(Cart)= 0.00758685 RMS(Int)= 0.00059235 Iteration 3 RMS(Cart)= 0.00001431 RMS(Int)= 0.00059227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03518 -0.00352 0.00000 0.00244 0.00244 2.03762 R2 2.61720 0.00290 0.00000 -0.01061 -0.00996 2.60725 R3 2.58706 -0.03596 0.00000 -0.01845 -0.01845 2.56861 R4 4.16158 0.13776 0.00000 0.23455 0.23380 4.39538 R5 2.02082 -0.01063 0.00000 -0.00301 -0.00312 2.01770 R6 2.02904 -0.00084 0.00000 -0.00031 -0.00031 2.02873 R7 3.78509 0.02502 0.00000 0.00658 0.00653 3.79162 R8 3.81377 0.02337 0.00000 0.07851 0.07867 3.89244 R9 3.82702 0.01850 0.00000 0.05967 0.05999 3.88701 R10 2.02916 -0.00017 0.00000 -0.00065 -0.00065 2.02851 R11 2.02679 -0.00159 0.00000 0.00008 0.00008 2.02687 R12 2.03525 -0.00200 0.00000 0.00199 0.00199 2.03724 R13 2.61330 0.00269 0.00000 -0.01192 -0.01177 2.60153 R14 2.58777 -0.04017 0.00000 -0.01773 -0.01773 2.57004 R15 2.01900 -0.01397 0.00000 -0.00375 -0.00388 2.01512 R16 2.02858 -0.00193 0.00000 -0.00051 -0.00051 2.02807 R17 2.02895 -0.00028 0.00000 -0.00090 -0.00090 2.02805 R18 2.02675 -0.00147 0.00000 0.00023 0.00023 2.02698 A1 2.04971 -0.00350 0.00000 -0.00426 -0.00316 2.04655 A2 2.02993 -0.00325 0.00000 -0.01900 -0.01886 2.01107 A3 1.78939 0.00117 0.00000 0.04837 0.04782 1.83721 A4 2.20250 0.00694 0.00000 0.02103 0.01862 2.22113 A5 1.38111 -0.02073 0.00000 -0.05316 -0.05273 1.32838 A6 1.52412 0.02465 0.00000 -0.02730 -0.02540 1.49872 A7 2.12283 0.00370 0.00000 0.00187 0.00140 2.12422 A8 2.11627 -0.00460 0.00000 0.00413 0.00419 2.12046 A9 1.40748 0.02891 0.00000 0.04499 0.04596 1.45344 A10 1.94316 0.02140 0.00000 0.03550 0.03568 1.97884 A11 2.04329 0.00029 0.00000 -0.00744 -0.00767 2.03561 A12 1.00196 0.00565 0.00000 0.02299 0.02278 1.02474 A13 2.03867 -0.01679 0.00000 -0.04704 -0.04775 1.99092 A14 1.76379 -0.01195 0.00000 -0.02869 -0.02871 1.73509 A15 2.12175 0.00086 0.00000 0.00481 0.00438 2.12613 A16 2.11447 -0.00146 0.00000 -0.00338 -0.00381 2.11066 A17 2.04630 0.00055 0.00000 -0.00328 -0.00371 2.04259 A18 1.90694 -0.00419 0.00000 0.04444 0.04377 1.95071 A19 1.28209 -0.00980 0.00000 -0.03299 -0.03287 1.24922 A20 1.51616 0.01987 0.00000 -0.04386 -0.04198 1.47417 A21 2.05215 -0.00634 0.00000 -0.00135 -0.00059 2.05156 A22 2.03316 -0.00464 0.00000 -0.01645 -0.01610 2.01706 A23 2.19672 0.01117 0.00000 0.01527 0.01281 2.20953 A24 1.51542 0.01938 0.00000 0.02804 0.02856 1.54398 A25 1.92720 -0.01151 0.00000 -0.03319 -0.03384 1.89336 A26 2.04795 0.01319 0.00000 0.02002 0.02006 2.06801 A27 0.99638 0.00761 0.00000 0.03086 0.03066 1.02705 A28 1.66685 -0.00842 0.00000 -0.01922 -0.01910 1.64775 A29 2.12303 0.00062 0.00000 0.00363 0.00317 2.12620 A30 2.12026 -0.00025 0.00000 0.00624 0.00604 2.12630 A31 2.03896 -0.00095 0.00000 -0.01155 -0.01164 2.02732 A32 2.12194 0.00112 0.00000 0.00498 0.00453 2.12646 A33 2.11456 -0.00144 0.00000 -0.00295 -0.00341 2.11115 A34 2.04601 0.00026 0.00000 -0.00395 -0.00441 2.04161 D1 0.03861 0.01419 0.00000 0.02722 0.02718 0.06579 D2 3.13596 -0.00256 0.00000 -0.01278 -0.01292 3.12304 D3 -1.12678 -0.00561 0.00000 -0.04085 -0.04075 -1.16753 D4 -1.07815 -0.00356 0.00000 -0.01776 -0.01758 -1.09573 D5 3.12918 0.01867 0.00000 -0.02802 -0.02832 3.10085 D6 -0.05666 0.00191 0.00000 -0.06802 -0.06842 -0.12508 D7 1.96379 -0.00114 0.00000 -0.09609 -0.09626 1.86753 D8 2.01242 0.00091 0.00000 -0.07300 -0.07308 1.93933 D9 1.75908 0.00564 0.00000 0.05612 0.05613 1.81522 D10 -1.42675 -0.01112 0.00000 0.01613 0.01603 -1.41072 D11 0.59370 -0.01417 0.00000 -0.01195 -0.01180 0.58189 D12 0.64232 -0.01212 0.00000 0.01114 0.01137 0.65370 D13 3.13610 0.00525 0.00000 0.00153 0.00175 3.13785 D14 -0.04581 0.00358 0.00000 -0.05464 -0.05439 -0.10020 D15 0.04502 0.00084 0.00000 0.05585 0.05591 0.10093 D16 -3.13689 -0.00084 0.00000 -0.00031 -0.00023 -3.13712 D17 1.34443 -0.00808 0.00000 -0.03777 -0.03809 1.30634 D18 -1.83748 -0.00975 0.00000 -0.09393 -0.09423 -1.93172 D19 3.02872 -0.00374 0.00000 -0.04364 -0.04384 2.98488 D20 1.03785 0.00479 0.00000 -0.02643 -0.02640 1.01145 D21 -1.21230 -0.00194 0.00000 -0.07196 -0.07270 -1.28500 D22 1.00453 0.00316 0.00000 -0.02599 -0.02563 0.97890 D23 -0.98634 0.01170 0.00000 -0.00878 -0.00819 -0.99453 D24 3.04669 0.00497 0.00000 -0.05431 -0.05449 2.99221 D25 -1.22350 -0.00147 0.00000 -0.06647 -0.06701 -1.29051 D26 3.06881 0.00707 0.00000 -0.04926 -0.04957 3.01924 D27 0.81866 0.00033 0.00000 -0.09479 -0.09587 0.72279 D28 -1.06799 -0.01095 0.00000 -0.05720 -0.05582 -1.12381 D29 1.07024 -0.00533 0.00000 -0.04476 -0.04413 1.02610 D30 1.03320 -0.00375 0.00000 -0.03551 -0.03531 0.99789 D31 -3.11176 0.00187 0.00000 -0.02306 -0.02363 -3.13538 D32 0.60311 -0.01260 0.00000 -0.00809 -0.00881 0.59430 D33 0.67700 -0.01144 0.00000 0.00837 0.00806 0.68505 D34 1.83640 0.00385 0.00000 0.05576 0.05550 1.89189 D35 -1.35296 -0.01125 0.00000 0.01225 0.01185 -1.34112 D36 -1.20292 -0.00439 0.00000 -0.04373 -0.04396 -1.24688 D37 -1.12903 -0.00323 0.00000 -0.02728 -0.02709 -1.15612 D38 0.03037 0.01206 0.00000 0.02011 0.02035 0.05072 D39 3.12419 -0.00304 0.00000 -0.02339 -0.02330 3.10090 D40 1.88490 -0.00008 0.00000 -0.10271 -0.10317 1.78173 D41 1.95879 0.00108 0.00000 -0.08625 -0.08630 1.87249 D42 3.11819 0.01637 0.00000 -0.03886 -0.03886 3.07933 D43 -0.07117 0.00127 0.00000 -0.08237 -0.08251 -0.15368 D44 1.22359 -0.00142 0.00000 -0.01483 -0.01544 1.20816 D45 -1.95877 -0.00331 0.00000 -0.07258 -0.07317 -2.03194 D46 -3.13992 0.00344 0.00000 0.01071 0.01111 -3.12882 D47 -0.03910 0.00155 0.00000 -0.04704 -0.04663 -0.08573 D48 0.05492 -0.00078 0.00000 0.06872 0.06890 0.12381 D49 -3.12745 -0.00267 0.00000 0.01096 0.01117 -3.11628 Item Value Threshold Converged? Maximum Force 0.137759 0.000450 NO RMS Force 0.017469 0.000300 NO Maximum Displacement 0.209635 0.001800 NO RMS Displacement 0.057653 0.001200 NO Predicted change in Energy=-4.103179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154414 -0.205740 -2.609306 2 1 0 0.267017 -1.277351 -2.569068 3 6 0 1.275665 0.557408 -2.356394 4 1 0 2.231352 0.112057 -2.188006 5 1 0 1.244562 1.629819 -2.394983 6 6 0 -1.117390 0.236544 -2.794926 7 1 0 -1.350616 1.283006 -2.847773 8 1 0 -1.918523 -0.451511 -2.982497 9 6 0 -0.113921 0.465237 -0.398477 10 1 0 -0.081206 1.538253 -0.299554 11 6 0 1.085853 -0.200847 -0.508472 12 1 0 2.020003 0.310287 -0.451761 13 1 0 1.135254 -1.270968 -0.573106 14 6 0 -1.355716 -0.075134 -0.523232 15 1 0 -1.505737 -1.133710 -0.616311 16 1 0 -2.233873 0.535501 -0.442555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078262 0.000000 3 C 1.379696 2.104505 0.000000 4 H 2.142932 2.436037 1.067722 0.000000 5 H 2.145608 3.072057 1.073556 1.822140 0.000000 6 C 1.359248 2.063848 2.453971 3.405572 2.771279 7 H 2.130340 3.041355 2.768627 3.825821 2.657113 8 H 2.120553 2.372661 3.407750 4.262662 3.831738 9 C 2.325936 2.809483 2.402682 2.971103 2.681000 10 H 2.903788 3.633123 2.652122 3.308809 2.481304 11 C 2.298066 2.464834 2.006439 2.056918 2.633524 12 H 2.898569 3.174357 2.059790 1.760258 2.473577 13 H 2.498573 2.176635 2.557888 2.392089 3.427207 14 C 2.578615 2.874723 3.268755 3.958986 3.629292 15 H 2.754862 2.641317 3.691066 4.241226 4.285430 16 H 3.308802 3.750059 3.997514 4.812914 4.136305 6 7 8 9 10 6 C 0.000000 7 H 1.073439 0.000000 8 H 1.072575 1.830087 0.000000 9 C 2.608106 2.863077 3.282404 0.000000 10 H 2.999168 2.858317 3.812227 1.078063 0.000000 11 C 3.205224 3.689245 3.899988 1.376672 2.104791 12 H 3.916515 4.248308 4.743094 2.140205 2.438472 13 H 3.504779 4.228054 3.975201 2.146005 3.073488 14 C 2.305328 2.692223 2.550764 1.360007 2.068193 15 H 2.602840 3.293024 2.496923 2.131018 3.044505 16 H 2.620985 2.669079 2.743163 2.121575 2.379062 11 12 13 14 15 11 C 0.000000 12 H 1.066354 0.000000 13 H 1.073208 1.816004 0.000000 14 C 2.444847 3.398401 2.763591 0.000000 15 H 2.756484 3.813535 2.644908 1.073198 0.000000 16 H 3.401049 4.259843 3.825100 1.072634 1.829382 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 0.173593 1.049452 -0.409415 2 1 0 0.232234 0.940556 -1.480560 3 6 0 1.325649 0.817263 0.313370 4 1 0 2.254426 0.598894 -0.165919 5 1 0 1.348395 0.922609 1.381502 6 6 0 -1.070637 1.292400 0.080915 7 1 0 -1.250707 1.415218 1.131992 8 1 0 -1.900693 1.456349 -0.578285 9 6 0 -0.107463 -1.108753 0.411035 10 1 0 -0.023840 -1.142109 1.485332 11 6 0 1.059967 -1.068801 -0.317481 12 1 0 2.016843 -1.116268 0.150755 13 1 0 1.057765 -1.071448 -1.390684 14 6 0 -1.371562 -0.987821 -0.075841 15 1 0 -1.571733 -0.956596 -1.129744 16 1 0 -2.219966 -1.009644 0.580115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505869 4.3944687 2.6640305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 236.7140979579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.518951864 A.U. after 14 cycles Convg = 0.7681D-08 -V/T = 1.9995 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 -0.019120753 -0.018445245 -0.122035954 2 1 0.003074457 0.002638925 -0.004109278 3 6 0.000693177 -0.029183507 0.011587618 4 1 0.006684726 -0.000307631 -0.038779672 5 1 -0.000936828 -0.000437919 0.005063919 6 6 0.019800410 -0.007059032 -0.001624797 7 1 -0.000007012 -0.000120087 -0.001210293 8 1 0.001682874 0.000659246 -0.002589783 9 6 -0.043988775 0.011916292 0.107776034 10 1 0.003521955 -0.001743411 0.001489455 11 6 0.008015889 0.030784387 -0.004798809 12 1 -0.000431242 -0.000432400 0.040076936 13 1 0.000609888 0.001365634 -0.001026745 14 6 0.019974600 0.011043899 0.005136585 15 1 -0.000566639 0.000030873 0.003242798 16 1 0.000993274 -0.000710026 0.001801987 ------------------------------------------------------------------- Cartesian Forces: Max 0.122035954 RMS 0.027221207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102528094 RMS 0.012869403 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07758 0.00437 0.01007 0.01268 0.01621 Eigenvalues --- 0.01843 0.02000 0.02029 0.02340 0.02450 Eigenvalues --- 0.02768 0.03115 0.03236 0.03939 0.04653 Eigenvalues --- 0.05056 0.06541 0.07150 0.07530 0.08296 Eigenvalues --- 0.10777 0.11195 0.12207 0.12326 0.12667 Eigenvalues --- 0.14761 0.14896 0.29728 0.35455 0.36062 Eigenvalues --- 0.38824 0.39166 0.39436 0.39677 0.39782 Eigenvalues --- 0.39981 0.40123 0.40248 0.40421 0.43725 Eigenvalues --- 0.49893 0.52176 Eigenvectors required to have negative eigenvalues: R7 D42 D5 D34 D1 1 0.44473 -0.27918 -0.24574 -0.23286 -0.22059 D9 D38 R9 D27 D26 1 -0.22031 -0.21560 0.15963 -0.15673 -0.15667 RFO step: Lambda0=1.246489075D-02 Lambda=-6.83886003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03752226 RMS(Int)= 0.00077055 Iteration 2 RMS(Cart)= 0.00084694 RMS(Int)= 0.00030716 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00030716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03762 -0.00245 0.00000 0.00000 0.00000 2.03762 R2 2.60725 0.00538 0.00000 -0.01921 -0.01923 2.58802 R3 2.56861 -0.02148 0.00000 0.00312 0.00312 2.57172 R4 4.39538 0.10253 0.00000 0.20034 0.20021 4.59560 R5 2.01770 -0.00664 0.00000 -0.00201 -0.00222 2.01548 R6 2.02873 -0.00059 0.00000 0.00015 0.00015 2.02888 R7 3.79162 0.01572 0.00000 0.10740 0.10761 3.89923 R8 3.89244 0.01973 0.00000 0.12038 0.12041 4.01285 R9 3.88701 0.01594 0.00000 0.11522 0.11535 4.00236 R10 2.02851 -0.00006 0.00000 -0.00075 -0.00075 2.02775 R11 2.02687 -0.00123 0.00000 -0.00088 -0.00088 2.02599 R12 2.03724 -0.00149 0.00000 -0.00070 -0.00070 2.03654 R13 2.60153 0.00647 0.00000 -0.01559 -0.01562 2.58591 R14 2.57004 -0.02368 0.00000 0.00326 0.00326 2.57330 R15 2.01512 -0.00869 0.00000 -0.00139 -0.00156 2.01355 R16 2.02807 -0.00127 0.00000 0.00037 0.00037 2.02844 R17 2.02805 -0.00023 0.00000 -0.00102 -0.00102 2.02703 R18 2.02698 -0.00108 0.00000 -0.00061 -0.00061 2.02637 A1 2.04655 -0.00302 0.00000 0.00287 0.00323 2.04978 A2 2.01107 -0.00021 0.00000 -0.00345 -0.00318 2.00789 A3 1.83721 0.00299 0.00000 0.03183 0.03176 1.86897 A4 2.22113 0.00336 0.00000 -0.00308 -0.00447 2.21665 A5 1.32838 -0.01567 0.00000 -0.02376 -0.02373 1.30465 A6 1.49872 0.01509 0.00000 -0.03657 -0.03648 1.46224 A7 2.12422 0.00263 0.00000 -0.00111 -0.00101 2.12321 A8 2.12046 -0.00366 0.00000 0.00602 0.00593 2.12640 A9 1.45344 0.02220 0.00000 0.02518 0.02555 1.47899 A10 1.97884 0.01710 0.00000 0.00609 0.00661 1.98545 A11 2.03561 0.00001 0.00000 -0.00517 -0.00520 2.03041 A12 1.02474 0.00594 0.00000 0.01023 0.01009 1.03483 A13 1.99092 -0.01334 0.00000 -0.03815 -0.03804 1.95288 A14 1.73509 -0.00977 0.00000 -0.01499 -0.01531 1.71978 A15 2.12613 0.00049 0.00000 -0.00182 -0.00232 2.12381 A16 2.11066 -0.00078 0.00000 -0.00101 -0.00152 2.10914 A17 2.04259 0.00010 0.00000 -0.00198 -0.00249 2.04010 A18 1.95071 -0.00145 0.00000 0.01875 0.01867 1.96938 A19 1.24922 -0.00827 0.00000 -0.01077 -0.01079 1.23843 A20 1.47417 0.01296 0.00000 -0.04212 -0.04221 1.43196 A21 2.05156 -0.00503 0.00000 0.00545 0.00556 2.05713 A22 2.01706 -0.00145 0.00000 -0.00193 -0.00186 2.01520 A23 2.20953 0.00665 0.00000 -0.00786 -0.00901 2.20052 A24 1.54398 0.01479 0.00000 0.01018 0.01046 1.55444 A25 1.89336 -0.00905 0.00000 -0.02843 -0.02832 1.86505 A26 2.06801 0.01063 0.00000 -0.00821 -0.00764 2.06037 A27 1.02705 0.00756 0.00000 0.01244 0.01228 1.03933 A28 1.64775 -0.00675 0.00000 -0.00815 -0.00839 1.63936 A29 2.12620 0.00063 0.00000 0.00325 0.00353 2.12973 A30 2.12630 -0.00088 0.00000 0.00503 0.00473 2.13103 A31 2.02732 -0.00076 0.00000 -0.00804 -0.00803 2.01929 A32 2.12646 0.00063 0.00000 -0.00215 -0.00269 2.12377 A33 2.11115 -0.00071 0.00000 -0.00009 -0.00063 2.11052 A34 2.04161 -0.00016 0.00000 -0.00285 -0.00340 2.03821 D1 0.06579 0.01233 0.00000 -0.00955 -0.00956 0.05623 D2 3.12304 -0.00248 0.00000 -0.01363 -0.01368 3.10936 D3 -1.16753 -0.00504 0.00000 -0.04226 -0.04183 -1.20937 D4 -1.09573 -0.00359 0.00000 -0.02449 -0.02460 -1.12033 D5 3.10085 0.01384 0.00000 -0.05350 -0.05349 3.04736 D6 -0.12508 -0.00098 0.00000 -0.05759 -0.05761 -0.18269 D7 1.86753 -0.00354 0.00000 -0.08621 -0.08577 1.78176 D8 1.93933 -0.00209 0.00000 -0.06844 -0.06853 1.87080 D9 1.81522 0.00870 0.00000 0.01478 0.01474 1.82996 D10 -1.41072 -0.00611 0.00000 0.01069 0.01062 -1.40010 D11 0.58189 -0.00867 0.00000 -0.01794 -0.01753 0.56436 D12 0.65370 -0.00722 0.00000 -0.00016 -0.00030 0.65340 D13 3.13785 0.00459 0.00000 0.00457 0.00468 -3.14065 D14 -0.10020 0.00223 0.00000 -0.05627 -0.05611 -0.15631 D15 0.10093 0.00326 0.00000 0.04743 0.04737 0.14830 D16 -3.13712 0.00090 0.00000 -0.01341 -0.01342 3.13264 D17 1.30634 -0.00578 0.00000 -0.01334 -0.01346 1.29287 D18 -1.93172 -0.00814 0.00000 -0.07418 -0.07426 -2.00597 D19 2.98488 -0.00469 0.00000 -0.02780 -0.02769 2.95719 D20 1.01145 0.00294 0.00000 -0.02701 -0.02692 0.98453 D21 -1.28500 -0.00124 0.00000 -0.04503 -0.04536 -1.33036 D22 0.97890 0.00182 0.00000 -0.02174 -0.02151 0.95739 D23 -0.99453 0.00945 0.00000 -0.02095 -0.02075 -1.01527 D24 2.99221 0.00527 0.00000 -0.03897 -0.03918 2.95302 D25 -1.29051 -0.00073 0.00000 -0.03964 -0.04006 -1.33057 D26 3.01924 0.00691 0.00000 -0.03885 -0.03930 2.97995 D27 0.72279 0.00272 0.00000 -0.05687 -0.05773 0.66506 D28 -1.12381 -0.00708 0.00000 -0.03789 -0.03723 -1.16104 D29 1.02610 -0.00406 0.00000 -0.03393 -0.03355 0.99256 D30 0.99789 -0.00290 0.00000 -0.02506 -0.02498 0.97291 D31 -3.13538 0.00012 0.00000 -0.02110 -0.02129 3.12651 D32 0.59430 -0.00845 0.00000 -0.01908 -0.01894 0.57536 D33 0.68505 -0.00778 0.00000 -0.00819 -0.00834 0.67672 D34 1.89189 0.00658 0.00000 0.00443 0.00439 1.89628 D35 -1.34112 -0.00712 0.00000 0.00720 0.00711 -1.33401 D36 -1.24688 -0.00409 0.00000 -0.03463 -0.03438 -1.28126 D37 -1.15612 -0.00342 0.00000 -0.02374 -0.02378 -1.17990 D38 0.05072 0.01093 0.00000 -0.01112 -0.01106 0.03966 D39 3.10090 -0.00276 0.00000 -0.00835 -0.00834 3.09256 D40 1.78173 -0.00229 0.00000 -0.08332 -0.08303 1.69870 D41 1.87249 -0.00162 0.00000 -0.07243 -0.07243 1.80006 D42 3.07933 0.01273 0.00000 -0.05981 -0.05970 3.01962 D43 -0.15368 -0.00096 0.00000 -0.05704 -0.05699 -0.21066 D44 1.20816 -0.00058 0.00000 0.01039 0.01026 1.21841 D45 -2.03194 -0.00352 0.00000 -0.05280 -0.05288 -2.08482 D46 -3.12882 0.00387 0.00000 0.01103 0.01117 -3.11765 D47 -0.08573 0.00092 0.00000 -0.05216 -0.05197 -0.13770 D48 0.12381 0.00232 0.00000 0.05845 0.05836 0.18218 D49 -3.11628 -0.00063 0.00000 -0.00474 -0.00478 -3.12106 Item Value Threshold Converged? Maximum Force 0.102528 0.000450 NO RMS Force 0.012869 0.000300 NO Maximum Displacement 0.161737 0.001800 NO RMS Displacement 0.037585 0.001200 NO Predicted change in Energy=-2.543027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167963 -0.219089 -2.660542 2 1 0 0.299083 -1.289331 -2.654656 3 6 0 1.265201 0.552765 -2.385043 4 1 0 2.226620 0.120834 -2.221847 5 1 0 1.221381 1.625394 -2.400580 6 6 0 -1.119811 0.202851 -2.785626 7 1 0 -1.371907 1.245685 -2.804571 8 1 0 -1.905767 -0.490188 -3.012311 9 6 0 -0.106144 0.479839 -0.347443 10 1 0 -0.063511 1.549813 -0.225948 11 6 0 1.076421 -0.197308 -0.472110 12 1 0 2.018928 0.296579 -0.416398 13 1 0 1.115501 -1.267028 -0.551903 14 6 0 -1.351002 -0.038763 -0.536387 15 1 0 -1.511083 -1.093669 -0.646604 16 1 0 -2.224735 0.574464 -0.434450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078260 0.000000 3 C 1.369522 2.097473 0.000000 4 H 2.132152 2.427198 1.066548 0.000000 5 H 2.139951 3.067705 1.073636 1.818282 0.000000 6 C 1.360897 2.063254 2.443601 3.394580 2.766419 7 H 2.130142 3.039899 2.758710 3.815004 2.651892 8 H 2.120753 2.372322 3.396506 4.251447 3.824782 9 C 2.431885 2.935541 2.457176 3.013977 2.699998 10 H 3.018252 3.753776 2.724200 3.357125 2.526991 11 C 2.369601 2.561304 2.063386 2.117959 2.657491 12 H 2.954347 3.237711 2.123510 1.825833 2.517699 13 H 2.538182 2.255794 2.587365 2.439151 3.434374 14 C 2.617596 2.962054 3.257599 3.957982 3.586334 15 H 2.764061 2.710582 3.666151 4.234008 4.235103 16 H 3.363066 3.843527 3.998116 4.818208 4.104368 6 7 8 9 10 6 C 0.000000 7 H 1.073040 0.000000 8 H 1.072108 1.827954 0.000000 9 C 2.654992 2.868128 3.358737 0.000000 10 H 3.079290 2.907523 3.913991 1.077693 0.000000 11 C 3.214952 3.676536 3.928339 1.368404 2.100589 12 H 3.933663 4.254637 4.770848 2.134073 2.437912 13 H 3.485209 4.192308 3.973053 2.141440 3.070978 14 C 2.273962 2.606704 2.577159 1.361734 2.068231 15 H 2.531694 3.185713 2.473163 2.130558 3.043092 16 H 2.624306 2.606785 2.807239 2.122488 2.380267 11 12 13 14 15 11 C 0.000000 12 H 1.065527 0.000000 13 H 1.073403 1.810913 0.000000 14 C 2.433444 3.388698 2.755452 0.000000 15 H 2.743918 3.800889 2.634002 1.072660 0.000000 16 H 3.390381 4.252790 3.816028 1.072310 1.826739 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 0.186988 1.114733 -0.386341 2 1 0 0.270325 1.078338 -1.460760 3 6 0 1.311916 0.837099 0.343758 4 1 0 2.249898 0.643162 -0.125394 5 1 0 1.316069 0.881422 1.416471 6 6 0 -1.078142 1.276969 0.088176 7 1 0 -1.283280 1.328168 1.140180 8 1 0 -1.889592 1.501521 -0.575556 9 6 0 -0.100207 -1.173336 0.385879 10 1 0 -0.012453 -1.267801 1.455831 11 6 0 1.053305 -1.090453 -0.345607 12 1 0 2.015565 -1.152495 0.107772 13 1 0 1.046379 -1.039326 -1.417769 14 6 0 -1.363002 -0.972615 -0.082500 15 1 0 -1.567613 -0.886636 -1.131948 16 1 0 -2.210445 -1.040737 0.570989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4701146 4.3450237 2.6197709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 235.4117660510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.544078633 A.U. after 13 cycles Convg = 0.4108D-08 -V/T = 1.9999 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 -0.011976405 -0.018802707 -0.094778879 2 1 0.003688820 0.001996669 -0.003932175 3 6 0.001214551 -0.023239302 0.012551770 4 1 0.006916163 -0.000410624 -0.032087621 5 1 -0.001279682 -0.000474027 0.004129894 6 6 0.009469809 -0.001551584 0.009107506 7 1 0.000315218 0.000131570 -0.003720449 8 1 0.000928001 0.000681343 -0.002372863 9 6 -0.031533746 0.013515717 0.083181864 10 1 0.003792504 -0.001289904 0.002271920 11 6 0.007154225 0.024760716 -0.007753550 12 1 0.000920783 0.000303351 0.033675301 13 1 -0.000454188 0.000999984 -0.001056765 14 6 0.011216228 0.004605479 -0.006660061 15 1 -0.000777776 -0.000492100 0.005582949 16 1 0.000405494 -0.000734581 0.001861159 ------------------------------------------------------------------- Cartesian Forces: Max 0.094778879 RMS 0.021267814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070758611 RMS 0.008981587 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06820 0.00939 0.01201 0.01251 0.01581 Eigenvalues --- 0.01841 0.01998 0.02031 0.02390 0.02442 Eigenvalues --- 0.02790 0.03134 0.03409 0.03771 0.04672 Eigenvalues --- 0.04837 0.06525 0.07129 0.07379 0.08281 Eigenvalues --- 0.10777 0.11155 0.12206 0.12331 0.12620 Eigenvalues --- 0.14749 0.14877 0.29072 0.35399 0.36003 Eigenvalues --- 0.38810 0.39161 0.39419 0.39677 0.39780 Eigenvalues --- 0.39979 0.40120 0.40248 0.40420 0.43435 Eigenvalues --- 0.49880 0.52311 Eigenvectors required to have negative eigenvalues: R7 D42 D34 D9 D5 1 0.46930 -0.26940 -0.25815 -0.24752 -0.23833 D1 D38 R9 A10 D23 1 -0.22980 -0.22294 0.15459 -0.15092 -0.15031 RFO step: Lambda0=1.033260789D-02 Lambda=-5.01344670D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.02951439 RMS(Int)= 0.00094088 Iteration 2 RMS(Cart)= 0.00110676 RMS(Int)= 0.00035198 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00035198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03762 -0.00155 0.00000 -0.00136 -0.00136 2.03626 R2 2.58802 0.00584 0.00000 -0.01864 -0.01880 2.56922 R3 2.57172 -0.01064 0.00000 0.01741 0.01741 2.58914 R4 4.59560 0.07076 0.00000 0.16656 0.16674 4.76233 R5 2.01548 -0.00357 0.00000 0.00015 -0.00005 2.01543 R6 2.02888 -0.00048 0.00000 0.00001 0.00001 2.02889 R7 3.89923 0.01014 0.00000 0.12762 0.12780 4.02703 R8 4.01285 0.01658 0.00000 0.12982 0.12985 4.14271 R9 4.00236 0.01411 0.00000 0.12924 0.12925 4.13162 R10 2.02775 0.00012 0.00000 -0.00044 -0.00044 2.02732 R11 2.02599 -0.00062 0.00000 -0.00053 -0.00053 2.02546 R12 2.03654 -0.00087 0.00000 -0.00152 -0.00152 2.03502 R13 2.58591 0.00649 0.00000 -0.01608 -0.01628 2.56963 R14 2.57330 -0.01131 0.00000 0.01849 0.01849 2.59179 R15 2.01355 -0.00481 0.00000 0.00089 0.00068 2.01424 R16 2.02844 -0.00093 0.00000 0.00017 0.00017 2.02861 R17 2.02703 0.00003 0.00000 -0.00043 -0.00043 2.02661 R18 2.02637 -0.00057 0.00000 -0.00052 -0.00052 2.02585 A1 2.04978 -0.00223 0.00000 0.00593 0.00596 2.05574 A2 2.00789 0.00202 0.00000 0.01186 0.01204 2.01993 A3 1.86897 0.00362 0.00000 0.02410 0.02423 1.89320 A4 2.21665 0.00009 0.00000 -0.02314 -0.02420 2.19245 A5 1.30465 -0.01097 0.00000 -0.01042 -0.01050 1.29415 A6 1.46224 0.00711 0.00000 -0.05033 -0.05103 1.41121 A7 2.12321 0.00211 0.00000 0.00262 0.00270 2.12591 A8 2.12640 -0.00288 0.00000 0.00210 0.00190 2.12830 A9 1.47899 0.01552 0.00000 0.01606 0.01625 1.49524 A10 1.98545 0.01225 0.00000 -0.00285 -0.00226 1.98319 A11 2.03041 -0.00003 0.00000 -0.00385 -0.00380 2.02662 A12 1.03483 0.00557 0.00000 0.00982 0.00964 1.04447 A13 1.95288 -0.01013 0.00000 -0.03704 -0.03678 1.91611 A14 1.71978 -0.00757 0.00000 -0.01530 -0.01564 1.70414 A15 2.12381 -0.00002 0.00000 -0.00793 -0.00879 2.11502 A16 2.10914 -0.00038 0.00000 -0.00089 -0.00175 2.10740 A17 2.04010 -0.00007 0.00000 -0.00138 -0.00227 2.03783 A18 1.96938 0.00021 0.00000 0.01067 0.01078 1.98016 A19 1.23843 -0.00591 0.00000 -0.00180 -0.00178 1.23665 A20 1.43196 0.00635 0.00000 -0.04890 -0.04951 1.38245 A21 2.05713 -0.00382 0.00000 0.00549 0.00544 2.06257 A22 2.01520 0.00109 0.00000 0.01070 0.01059 2.02579 A23 2.20052 0.00269 0.00000 -0.02220 -0.02296 2.17756 A24 1.55444 0.01028 0.00000 0.00547 0.00559 1.56002 A25 1.86505 -0.00677 0.00000 -0.02848 -0.02823 1.83682 A26 2.06037 0.00764 0.00000 -0.01320 -0.01262 2.04775 A27 1.03933 0.00665 0.00000 0.01011 0.00994 1.04927 A28 1.63936 -0.00508 0.00000 -0.00826 -0.00858 1.63079 A29 2.12973 0.00093 0.00000 0.00448 0.00466 2.13439 A30 2.13103 -0.00126 0.00000 0.00094 0.00059 2.13162 A31 2.01929 -0.00042 0.00000 -0.00426 -0.00421 2.01508 A32 2.12377 0.00003 0.00000 -0.00849 -0.00940 2.11437 A33 2.11052 -0.00036 0.00000 -0.00074 -0.00166 2.10886 A34 2.03821 -0.00024 0.00000 -0.00160 -0.00254 2.03566 D1 0.05623 0.00951 0.00000 -0.01860 -0.01865 0.03758 D2 3.10936 -0.00172 0.00000 -0.00664 -0.00678 3.10259 D3 -1.20937 -0.00437 0.00000 -0.04011 -0.03984 -1.24920 D4 -1.12033 -0.00355 0.00000 -0.02953 -0.02968 -1.15001 D5 3.04736 0.00862 0.00000 -0.06255 -0.06235 2.98501 D6 -0.18269 -0.00261 0.00000 -0.05060 -0.05048 -0.23317 D7 1.78176 -0.00526 0.00000 -0.08407 -0.08354 1.69822 D8 1.87080 -0.00444 0.00000 -0.07349 -0.07338 1.79742 D9 1.82996 0.00881 0.00000 0.00292 0.00300 1.83296 D10 -1.40010 -0.00242 0.00000 0.01487 0.01488 -1.38522 D11 0.56436 -0.00506 0.00000 -0.01860 -0.01818 0.54617 D12 0.65340 -0.00424 0.00000 -0.00802 -0.00803 0.64537 D13 -3.14065 0.00417 0.00000 0.01873 0.01858 -3.12207 D14 -0.15631 0.00055 0.00000 -0.05998 -0.06001 -0.21633 D15 0.14830 0.00536 0.00000 0.06213 0.06186 0.21016 D16 3.13264 0.00173 0.00000 -0.01658 -0.01673 3.11591 D17 1.29287 -0.00310 0.00000 0.01477 0.01502 1.30789 D18 -2.00597 -0.00672 0.00000 -0.06394 -0.06357 -2.06955 D19 2.95719 -0.00421 0.00000 -0.01518 -0.01501 2.94218 D20 0.98453 0.00188 0.00000 -0.01858 -0.01836 0.96616 D21 -1.33036 -0.00048 0.00000 -0.02268 -0.02290 -1.35327 D22 0.95739 0.00107 0.00000 -0.01540 -0.01512 0.94228 D23 -1.01527 0.00716 0.00000 -0.01880 -0.01847 -1.03375 D24 2.95302 0.00479 0.00000 -0.02289 -0.02301 2.93001 D25 -1.33057 0.00001 0.00000 -0.01680 -0.01729 -1.34787 D26 2.97995 0.00611 0.00000 -0.02020 -0.02065 2.95930 D27 0.66506 0.00374 0.00000 -0.02430 -0.02519 0.63987 D28 -1.16104 -0.00397 0.00000 -0.02337 -0.02292 -1.18396 D29 0.99256 -0.00291 0.00000 -0.02559 -0.02530 0.96726 D30 0.97291 -0.00209 0.00000 -0.01976 -0.01963 0.95329 D31 3.12651 -0.00103 0.00000 -0.02197 -0.02201 3.10450 D32 0.57536 -0.00515 0.00000 -0.02023 -0.01986 0.55550 D33 0.67672 -0.00496 0.00000 -0.01372 -0.01362 0.66310 D34 1.89628 0.00711 0.00000 -0.00601 -0.00592 1.89036 D35 -1.33401 -0.00357 0.00000 0.01009 0.01013 -1.32388 D36 -1.28126 -0.00352 0.00000 -0.03057 -0.03036 -1.31162 D37 -1.17990 -0.00333 0.00000 -0.02406 -0.02412 -1.20402 D38 0.03966 0.00874 0.00000 -0.01635 -0.01642 0.02324 D39 3.09256 -0.00194 0.00000 -0.00024 -0.00036 3.09220 D40 1.69870 -0.00375 0.00000 -0.07604 -0.07562 1.62308 D41 1.80006 -0.00356 0.00000 -0.06953 -0.06938 1.73068 D42 3.01962 0.00851 0.00000 -0.06182 -0.06168 2.95794 D43 -0.21066 -0.00217 0.00000 -0.04572 -0.04562 -0.25629 D44 1.21841 0.00091 0.00000 0.03445 0.03462 1.25303 D45 -2.08482 -0.00345 0.00000 -0.04698 -0.04669 -2.13151 D46 -3.11765 0.00409 0.00000 0.02435 0.02423 -3.09342 D47 -0.13770 -0.00028 0.00000 -0.05708 -0.05708 -0.19478 D48 0.18218 0.00472 0.00000 0.06920 0.06897 0.25115 D49 -3.12106 0.00035 0.00000 -0.01223 -0.01234 -3.13339 Item Value Threshold Converged? Maximum Force 0.070759 0.000450 NO RMS Force 0.008982 0.000300 NO Maximum Displacement 0.121277 0.001800 NO RMS Displacement 0.029856 0.001200 NO Predicted change in Energy=-1.757292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178785 -0.236374 -2.702731 2 1 0 0.320631 -1.304417 -2.718833 3 6 0 1.257712 0.542116 -2.422902 4 1 0 2.224805 0.123998 -2.257460 5 1 0 1.200203 1.614215 -2.423957 6 6 0 -1.121499 0.191938 -2.757646 7 1 0 -1.362107 1.237393 -2.764846 8 1 0 -1.911836 -0.486898 -3.009356 9 6 0 -0.103203 0.495674 -0.307824 10 1 0 -0.055913 1.563620 -0.177659 11 6 0 1.065465 -0.188597 -0.430337 12 1 0 2.015119 0.292886 -0.380826 13 1 0 1.094414 -1.258118 -0.517935 14 6 0 -1.345407 -0.025753 -0.564927 15 1 0 -1.493239 -1.083243 -0.664813 16 1 0 -2.226793 0.574409 -0.454368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077541 0.000000 3 C 1.359571 2.091741 0.000000 4 H 2.124696 2.424688 1.066519 0.000000 5 H 2.132062 3.062517 1.073641 1.816116 0.000000 6 C 1.370112 2.078539 2.428029 3.384162 2.743086 7 H 2.133120 3.048692 2.731994 3.789859 2.612208 8 H 2.127788 2.395131 3.383613 4.248570 3.800284 9 C 2.520118 3.038574 2.515513 3.059223 2.725440 10 H 3.109832 3.850323 2.794673 3.405841 2.574149 11 C 2.439725 2.652743 2.131013 2.186358 2.691246 12 H 3.007238 3.299840 2.192226 1.895849 2.566006 13 H 2.579859 2.333418 2.626102 2.492785 3.448828 14 C 2.633957 3.008318 3.248195 3.953922 3.553254 15 H 2.768748 2.749190 3.646972 4.221114 4.198273 16 H 3.391063 3.891935 4.002242 4.823974 4.087148 6 7 8 9 10 6 C 0.000000 7 H 1.072810 0.000000 8 H 1.071825 1.826244 0.000000 9 C 2.670358 2.858662 3.396303 0.000000 10 H 3.110197 2.916523 3.958230 1.076888 0.000000 11 C 3.216207 3.657388 3.950272 1.359788 2.095614 12 H 3.936729 4.240436 4.789385 2.129258 2.438280 13 H 3.468320 4.160611 3.979887 2.134062 3.066145 14 C 2.214845 2.536821 2.551221 1.371517 2.082998 15 H 2.478755 3.132521 2.455144 2.133687 3.051083 16 H 2.583224 2.554513 2.784516 2.130095 2.401630 11 12 13 14 15 11 C 0.000000 12 H 1.065888 0.000000 13 H 1.073493 1.808897 0.000000 14 C 2.420111 3.380614 2.733799 0.000000 15 H 2.720724 3.779279 2.597711 1.072434 0.000000 16 H 3.379603 4.251879 3.793759 1.072035 1.824882 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 0.240674 1.155947 -0.382352 2 1 0 0.339004 1.158265 -1.455394 3 6 0 1.333794 0.821291 0.353534 4 1 0 2.272260 0.600380 -0.102472 5 1 0 1.320711 0.831469 1.427047 6 6 0 -1.035849 1.284957 0.098328 7 1 0 -1.232360 1.311234 1.152659 8 1 0 -1.838496 1.576154 -0.549570 9 6 0 -0.142036 -1.215635 0.379307 10 1 0 -0.057948 -1.342285 1.445411 11 6 0 1.002371 -1.161642 -0.353114 12 1 0 1.966924 -1.260846 0.089508 13 1 0 0.991938 -1.081713 -1.423576 14 6 0 -1.388690 -0.893226 -0.092884 15 1 0 -1.574314 -0.791199 -1.144192 16 1 0 -2.249306 -0.951613 0.543661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4857108 4.2449398 2.5904015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.4273987667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.561873875 A.U. after 12 cycles Convg = 0.7846D-08 -V/T = 2.0002 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 -0.003681689 -0.013629982 -0.072825706 2 1 0.002697934 0.001416108 -0.003628870 3 6 0.001131753 -0.018958241 0.006860400 4 1 0.006436436 -0.000625420 -0.025953280 5 1 -0.001416893 -0.000448329 0.003735591 6 6 0.001157324 -0.000670321 0.020624718 7 1 0.000425629 0.000384051 -0.005716065 8 1 0.000423344 0.000767686 -0.003248421 9 6 -0.018711720 0.010060712 0.063942953 10 1 0.002691178 -0.000876963 0.002352865 11 6 0.004219905 0.020009844 -0.003406808 12 1 0.001346457 0.000875274 0.027620690 13 1 -0.000890664 0.000777923 -0.001413741 14 6 0.005487462 0.002674455 -0.019015554 15 1 -0.001116664 -0.000872821 0.007254704 16 1 -0.000199793 -0.000883975 0.002816525 ------------------------------------------------------------------- Cartesian Forces: Max 0.072825706 RMS 0.016677521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044536008 RMS 0.006102208 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07039 0.00542 0.01165 0.01265 0.01591 Eigenvalues --- 0.01838 0.01998 0.02051 0.02408 0.02444 Eigenvalues --- 0.02766 0.03128 0.03466 0.03609 0.04657 Eigenvalues --- 0.04719 0.06510 0.07097 0.07332 0.08270 Eigenvalues --- 0.10704 0.11092 0.12200 0.12323 0.12583 Eigenvalues --- 0.14734 0.14865 0.29285 0.35346 0.35985 Eigenvalues --- 0.38796 0.39158 0.39402 0.39677 0.39778 Eigenvalues --- 0.39978 0.40118 0.40248 0.40418 0.43401 Eigenvalues --- 0.49869 0.52232 Eigenvectors required to have negative eigenvalues: R7 D42 D34 D9 D5 1 0.47360 -0.26985 -0.25276 -0.24205 -0.24172 D1 D38 R9 R8 A10 1 -0.22447 -0.21756 0.17143 0.15597 -0.14866 RFO step: Lambda0=2.608057445D-03 Lambda=-4.25718903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03403766 RMS(Int)= 0.00149458 Iteration 2 RMS(Cart)= 0.00166174 RMS(Int)= 0.00058457 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00058457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03626 -0.00099 0.00000 -0.00172 -0.00172 2.03453 R2 2.56922 0.00425 0.00000 -0.01021 -0.01034 2.55888 R3 2.58914 -0.00222 0.00000 0.02417 0.02417 2.61330 R4 4.76233 0.04454 0.00000 0.15663 0.15697 4.91931 R5 2.01543 -0.00174 0.00000 0.00256 0.00243 2.01786 R6 2.02889 -0.00038 0.00000 -0.00049 -0.00049 2.02840 R7 4.02703 0.00745 0.00000 0.07664 0.07695 4.10398 R8 4.14271 0.01497 0.00000 0.13245 0.13236 4.27506 R9 4.13162 0.01334 0.00000 0.12867 0.12850 4.26012 R10 2.02732 0.00032 0.00000 0.00042 0.00042 2.02773 R11 2.02546 -0.00004 0.00000 0.00039 0.00039 2.02584 R12 2.03502 -0.00047 0.00000 -0.00165 -0.00165 2.03338 R13 2.56963 0.00429 0.00000 -0.00978 -0.01012 2.55951 R14 2.59179 -0.00245 0.00000 0.02635 0.02635 2.61814 R15 2.01424 -0.00259 0.00000 0.00291 0.00273 2.01696 R16 2.02861 -0.00068 0.00000 -0.00043 -0.00043 2.02817 R17 2.02661 0.00034 0.00000 0.00068 0.00068 2.02728 R18 2.02585 -0.00004 0.00000 0.00034 0.00034 2.02619 A1 2.05574 -0.00109 0.00000 0.00663 0.00663 2.06237 A2 2.01993 0.00244 0.00000 0.01965 0.01983 2.03976 A3 1.89320 0.00370 0.00000 0.03044 0.03063 1.92383 A4 2.19245 -0.00187 0.00000 -0.03570 -0.03745 2.15500 A5 1.29415 -0.00695 0.00000 -0.01582 -0.01589 1.27827 A6 1.41121 0.00068 0.00000 -0.06646 -0.06776 1.34345 A7 2.12591 0.00186 0.00000 0.00845 0.00828 2.13420 A8 2.12830 -0.00210 0.00000 -0.00470 -0.00493 2.12336 A9 1.49524 0.00988 0.00000 0.02694 0.02731 1.52255 A10 1.98319 0.00763 0.00000 0.01295 0.01343 1.99662 A11 2.02662 -0.00021 0.00000 -0.00420 -0.00385 2.02277 A12 1.04447 0.00509 0.00000 0.03470 0.03421 1.07869 A13 1.91611 -0.00784 0.00000 -0.05267 -0.05264 1.86347 A14 1.70414 -0.00576 0.00000 -0.03534 -0.03551 1.66863 A15 2.11502 -0.00068 0.00000 -0.01394 -0.01540 2.09963 A16 2.10740 -0.00019 0.00000 -0.00336 -0.00481 2.10258 A17 2.03783 -0.00016 0.00000 -0.00259 -0.00413 2.03371 A18 1.98016 0.00110 0.00000 0.01738 0.01754 1.99770 A19 1.23665 -0.00336 0.00000 -0.00480 -0.00480 1.23184 A20 1.38245 0.00047 0.00000 -0.06022 -0.06112 1.32133 A21 2.06257 -0.00226 0.00000 0.00510 0.00506 2.06763 A22 2.02579 0.00205 0.00000 0.01800 0.01793 2.04372 A23 2.17756 -0.00021 0.00000 -0.03195 -0.03305 2.14451 A24 1.56002 0.00617 0.00000 0.01499 0.01523 1.57525 A25 1.83682 -0.00519 0.00000 -0.03871 -0.03875 1.79807 A26 2.04775 0.00436 0.00000 0.00194 0.00228 2.05004 A27 1.04927 0.00580 0.00000 0.03639 0.03594 1.08522 A28 1.63079 -0.00375 0.00000 -0.02376 -0.02383 1.60696 A29 2.13439 0.00120 0.00000 0.00864 0.00861 2.14300 A30 2.13162 -0.00120 0.00000 -0.00586 -0.00625 2.12537 A31 2.01508 -0.00041 0.00000 -0.00339 -0.00303 2.01205 A32 2.11437 -0.00071 0.00000 -0.01515 -0.01669 2.09767 A33 2.10886 -0.00023 0.00000 -0.00366 -0.00521 2.10365 A34 2.03566 -0.00026 0.00000 -0.00229 -0.00393 2.03174 D1 0.03758 0.00663 0.00000 0.01073 0.01075 0.04833 D2 3.10259 -0.00073 0.00000 0.00315 0.00286 3.10545 D3 -1.24920 -0.00407 0.00000 -0.04299 -0.04298 -1.29219 D4 -1.15001 -0.00363 0.00000 -0.03906 -0.03918 -1.18919 D5 2.98501 0.00353 0.00000 -0.04689 -0.04629 2.93872 D6 -0.23317 -0.00382 0.00000 -0.05447 -0.05418 -0.28735 D7 1.69822 -0.00716 0.00000 -0.10062 -0.10003 1.59820 D8 1.79742 -0.00672 0.00000 -0.09669 -0.09622 1.70120 D9 1.83296 0.00774 0.00000 0.03688 0.03713 1.87009 D10 -1.38522 0.00038 0.00000 0.02930 0.02924 -1.35598 D11 0.54617 -0.00296 0.00000 -0.01685 -0.01661 0.52957 D12 0.64537 -0.00252 0.00000 -0.01292 -0.01280 0.63257 D13 -3.12207 0.00363 0.00000 0.03732 0.03690 -3.08518 D14 -0.21633 -0.00162 0.00000 -0.06379 -0.06393 -0.28026 D15 0.21016 0.00700 0.00000 0.09503 0.09445 0.30462 D16 3.11591 0.00176 0.00000 -0.00608 -0.00637 3.10953 D17 1.30789 -0.00072 0.00000 0.03431 0.03489 1.34278 D18 -2.06955 -0.00597 0.00000 -0.06680 -0.06594 -2.13549 D19 2.94218 -0.00253 0.00000 0.00120 0.00151 2.94370 D20 0.96616 0.00126 0.00000 0.00044 0.00082 0.96698 D21 -1.35327 -0.00013 0.00000 -0.00296 -0.00337 -1.35664 D22 0.94228 0.00087 0.00000 0.00273 0.00335 0.94563 D23 -1.03375 0.00466 0.00000 0.00197 0.00266 -1.03108 D24 2.93001 0.00327 0.00000 -0.00142 -0.00153 2.92848 D25 -1.34787 0.00014 0.00000 0.00158 0.00069 -1.34717 D26 2.95930 0.00394 0.00000 0.00082 0.00000 2.95930 D27 0.63987 0.00255 0.00000 -0.00257 -0.00419 0.63568 D28 -1.18396 -0.00190 0.00000 -0.01061 -0.00956 -1.19351 D29 0.96726 -0.00205 0.00000 -0.01840 -0.01774 0.94952 D30 0.95329 -0.00151 0.00000 -0.01279 -0.01235 0.94093 D31 3.10450 -0.00166 0.00000 -0.02058 -0.02053 3.08397 D32 0.55550 -0.00311 0.00000 -0.01790 -0.01779 0.53770 D33 0.66310 -0.00318 0.00000 -0.01796 -0.01771 0.64539 D34 1.89036 0.00644 0.00000 0.03039 0.03062 1.92097 D35 -1.32388 -0.00072 0.00000 0.01967 0.01967 -1.30421 D36 -1.31162 -0.00330 0.00000 -0.03472 -0.03483 -1.34645 D37 -1.20402 -0.00337 0.00000 -0.03479 -0.03475 -1.23877 D38 0.02324 0.00625 0.00000 0.01357 0.01358 0.03682 D39 3.09220 -0.00091 0.00000 0.00285 0.00263 3.09482 D40 1.62308 -0.00556 0.00000 -0.08476 -0.08444 1.53864 D41 1.73068 -0.00563 0.00000 -0.08483 -0.08436 1.64633 D42 2.95794 0.00399 0.00000 -0.03647 -0.03603 2.92191 D43 -0.25629 -0.00317 0.00000 -0.04719 -0.04698 -0.30327 D44 1.25303 0.00242 0.00000 0.05172 0.05206 1.30509 D45 -2.13151 -0.00352 0.00000 -0.05241 -0.05177 -2.18328 D46 -3.09342 0.00383 0.00000 0.04363 0.04326 -3.05015 D47 -0.19478 -0.00212 0.00000 -0.06051 -0.06056 -0.25534 D48 0.25115 0.00650 0.00000 0.09394 0.09350 0.34465 D49 -3.13339 0.00055 0.00000 -0.01019 -0.01032 3.13947 Item Value Threshold Converged? Maximum Force 0.044536 0.000450 NO RMS Force 0.006102 0.000300 NO Maximum Displacement 0.119339 0.001800 NO RMS Displacement 0.034701 0.001200 NO Predicted change in Energy=-1.846417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183383 -0.261703 -2.743320 2 1 0 0.327026 -1.328006 -2.781985 3 6 0 1.252126 0.517052 -2.451916 4 1 0 2.229264 0.112485 -2.304495 5 1 0 1.179979 1.587800 -2.430830 6 6 0 -1.122480 0.192302 -2.711478 7 1 0 -1.330135 1.244964 -2.724768 8 1 0 -1.930971 -0.458555 -2.979757 9 6 0 -0.106553 0.518561 -0.276806 10 1 0 -0.062937 1.584795 -0.138761 11 6 0 1.056498 -0.164669 -0.399257 12 1 0 2.012557 0.305017 -0.331860 13 1 0 1.076642 -1.233338 -0.496402 14 6 0 -1.336566 -0.024771 -0.610516 15 1 0 -1.455982 -1.088785 -0.677561 16 1 0 -2.234713 0.549702 -0.496710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076629 0.000000 3 C 1.354100 2.090213 0.000000 4 H 2.125609 2.433417 1.067804 0.000000 5 H 2.124032 3.058228 1.073383 1.814804 0.000000 6 C 1.382901 2.101755 2.410724 3.377306 2.706934 7 H 2.135679 3.060985 2.696734 3.758784 2.550413 8 H 2.136620 2.427676 3.370836 4.253190 3.763893 9 C 2.603184 3.142247 2.564589 3.119690 2.727316 10 H 3.202180 3.952608 2.867081 3.480271 2.607380 11 C 2.503274 2.750068 2.171733 2.254358 2.685830 12 H 3.079316 3.392770 2.262267 1.993820 2.596997 13 H 2.605883 2.407234 2.630341 2.531596 3.422208 14 C 2.629684 3.030056 3.222678 3.950133 3.499560 15 H 2.763865 2.768564 3.613987 4.203690 4.145642 16 H 3.398945 3.912899 3.997743 4.835943 4.059383 6 7 8 9 10 6 C 0.000000 7 H 1.073030 0.000000 8 H 1.072029 1.824281 0.000000 9 C 2.658229 2.831489 3.404291 0.000000 10 H 3.111357 2.899777 3.966874 1.076018 0.000000 11 C 3.197146 3.618160 3.958576 1.354432 2.093232 12 H 3.937480 4.217001 4.811010 2.130554 2.445976 13 H 3.431494 4.110981 3.976566 2.125399 3.060788 14 C 2.122969 2.466237 2.480885 1.385461 2.106035 15 H 2.426774 3.106973 2.433703 2.136616 3.062501 16 H 2.503996 2.503176 2.697103 2.139718 2.432315 11 12 13 14 15 11 C 0.000000 12 H 1.067331 0.000000 13 H 1.073264 1.808189 0.000000 14 C 2.406441 3.376838 2.701338 0.000000 15 H 2.691468 3.754059 2.543206 1.072792 0.000000 16 H 3.369257 4.257505 3.760891 1.072212 1.823121 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 0.324370 1.185842 -0.380426 2 1 0 0.433165 1.227424 -1.450736 3 6 0 1.378542 0.756392 0.352977 4 1 0 2.316283 0.502914 -0.090416 5 1 0 1.342930 0.723786 1.425274 6 6 0 -0.958964 1.298988 0.122232 7 1 0 -1.125641 1.316762 1.182089 8 1 0 -1.753006 1.672518 -0.493576 9 6 0 -0.226393 -1.243816 0.374551 10 1 0 -0.161091 -1.406057 1.436261 11 6 0 0.917676 -1.245921 -0.350423 12 1 0 1.875355 -1.433910 0.081673 13 1 0 0.910732 -1.131730 -1.417572 14 6 0 -1.427152 -0.757857 -0.116901 15 1 0 -1.575975 -0.657257 -1.174546 16 1 0 -2.311228 -0.776222 0.489491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158864 4.1980724 2.5826104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.0256003842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.580468859 A.U. after 13 cycles Convg = 0.2754D-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 0.004907951 -0.006101228 -0.053183698 2 1 0.001155640 0.000981416 -0.003634195 3 6 0.000344714 -0.017371044 -0.000327019 4 1 0.004989032 -0.000734958 -0.020612457 5 1 -0.001079937 -0.000343574 0.003301215 6 6 -0.005258069 -0.002684303 0.030255391 7 1 0.000162186 0.000399171 -0.006979974 8 1 0.000026429 0.001184060 -0.005034250 9 6 -0.006797406 0.004652911 0.047684392 10 1 0.000992356 -0.000600232 0.002347712 11 6 0.000910113 0.017316492 0.002730757 12 1 0.000780097 0.001229405 0.021836612 13 1 -0.000693851 0.000509312 -0.001559821 14 6 0.002060986 0.003738897 -0.029298798 15 1 -0.001654198 -0.000857856 0.008016764 16 1 -0.000846043 -0.001318469 0.004457369 ------------------------------------------------------------------- Cartesian Forces: Max 0.053183698 RMS 0.013540974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024168219 RMS 0.004426701 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07877 0.00520 0.01182 0.01284 0.01588 Eigenvalues --- 0.01834 0.01996 0.02046 0.02406 0.02442 Eigenvalues --- 0.02747 0.03110 0.03429 0.03568 0.04639 Eigenvalues --- 0.04700 0.06499 0.07044 0.07382 0.08249 Eigenvalues --- 0.10564 0.10989 0.12179 0.12304 0.12503 Eigenvalues --- 0.14712 0.14850 0.29572 0.35280 0.35942 Eigenvalues --- 0.38771 0.39152 0.39382 0.39676 0.39777 Eigenvalues --- 0.39975 0.40115 0.40247 0.40417 0.43332 Eigenvalues --- 0.49858 0.52214 Eigenvectors required to have negative eigenvalues: R7 D42 D5 D34 D9 1 0.46644 -0.27228 -0.24865 -0.22621 -0.21407 D1 R9 D38 R8 D14 1 -0.20879 0.20741 -0.20192 0.19418 -0.14631 RFO step: Lambda0=2.892396803D-04 Lambda=-3.60408510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.03774481 RMS(Int)= 0.00170538 Iteration 2 RMS(Cart)= 0.00169888 RMS(Int)= 0.00085813 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00085812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03453 -0.00069 0.00000 -0.00103 -0.00103 2.03351 R2 2.55888 0.00135 0.00000 0.00608 0.00613 2.56500 R3 2.61330 0.00485 0.00000 0.02245 0.02245 2.63576 R4 4.91931 0.02417 0.00000 0.14380 0.14422 5.06353 R5 2.01786 -0.00101 0.00000 0.00383 0.00402 2.02188 R6 2.02840 -0.00021 0.00000 -0.00097 -0.00097 2.02743 R7 4.10398 0.00574 0.00000 -0.03731 -0.03670 4.06728 R8 4.27506 0.01353 0.00000 0.10400 0.10353 4.37860 R9 4.26012 0.01244 0.00000 0.09609 0.09555 4.35567 R10 2.02773 0.00045 0.00000 0.00131 0.00131 2.02904 R11 2.02584 0.00052 0.00000 0.00195 0.00195 2.02779 R12 2.03338 -0.00025 0.00000 -0.00095 -0.00095 2.03243 R13 2.55951 0.00120 0.00000 0.00538 0.00501 2.56452 R14 2.61814 0.00383 0.00000 0.02326 0.02326 2.64140 R15 2.01696 -0.00159 0.00000 0.00375 0.00388 2.02085 R16 2.02817 -0.00038 0.00000 -0.00100 -0.00100 2.02718 R17 2.02728 0.00053 0.00000 0.00160 0.00160 2.02888 R18 2.02619 0.00048 0.00000 0.00188 0.00188 2.02807 A1 2.06237 0.00016 0.00000 0.00500 0.00527 2.06764 A2 2.03976 0.00141 0.00000 0.01800 0.01852 2.05829 A3 1.92383 0.00360 0.00000 0.04668 0.04647 1.97030 A4 2.15500 -0.00255 0.00000 -0.03623 -0.03879 2.11621 A5 1.27827 -0.00378 0.00000 -0.03323 -0.03285 1.24542 A6 1.34345 -0.00365 0.00000 -0.06591 -0.06722 1.27623 A7 2.13420 0.00149 0.00000 0.01128 0.00973 2.14392 A8 2.12336 -0.00127 0.00000 -0.01059 -0.01061 2.11275 A9 1.52255 0.00559 0.00000 0.04845 0.04922 1.57177 A10 1.99662 0.00383 0.00000 0.04291 0.04255 2.03917 A11 2.02277 -0.00051 0.00000 -0.00466 -0.00455 2.01822 A12 1.07869 0.00461 0.00000 0.07084 0.06968 1.14836 A13 1.86347 -0.00615 0.00000 -0.06737 -0.06790 1.79557 A14 1.66863 -0.00431 0.00000 -0.05772 -0.05692 1.61171 A15 2.09963 -0.00129 0.00000 -0.01671 -0.01838 2.08125 A16 2.10258 -0.00037 0.00000 -0.00896 -0.01063 2.09195 A17 2.03371 -0.00035 0.00000 -0.00487 -0.00671 2.02700 A18 1.99770 0.00162 0.00000 0.03467 0.03451 2.03220 A19 1.23184 -0.00125 0.00000 -0.01818 -0.01795 1.21389 A20 1.32133 -0.00373 0.00000 -0.05847 -0.05921 1.26213 A21 2.06763 -0.00058 0.00000 0.00278 0.00293 2.07056 A22 2.04372 0.00150 0.00000 0.01724 0.01758 2.06129 A23 2.14451 -0.00178 0.00000 -0.03065 -0.03224 2.11227 A24 1.57525 0.00289 0.00000 0.03307 0.03368 1.60893 A25 1.79807 -0.00416 0.00000 -0.04772 -0.04848 1.74959 A26 2.05004 0.00143 0.00000 0.02931 0.02877 2.07881 A27 1.08522 0.00511 0.00000 0.07435 0.07326 1.15848 A28 1.60696 -0.00274 0.00000 -0.04159 -0.04060 1.56635 A29 2.14300 0.00106 0.00000 0.01004 0.00857 2.15157 A30 2.12537 -0.00077 0.00000 -0.01125 -0.01167 2.11370 A31 2.01205 -0.00056 0.00000 -0.00328 -0.00328 2.00878 A32 2.09767 -0.00131 0.00000 -0.01773 -0.01948 2.07819 A33 2.10365 -0.00049 0.00000 -0.00956 -0.01131 2.09234 A34 2.03174 -0.00040 0.00000 -0.00489 -0.00683 2.02491 D1 0.04833 0.00412 0.00000 0.06268 0.06299 0.11132 D2 3.10545 -0.00014 0.00000 0.00363 0.00336 3.10881 D3 -1.29219 -0.00408 0.00000 -0.04709 -0.04759 -1.33977 D4 -1.18919 -0.00382 0.00000 -0.04802 -0.04814 -1.23733 D5 2.93872 -0.00032 0.00000 0.00290 0.00404 2.94276 D6 -0.28735 -0.00458 0.00000 -0.05615 -0.05559 -0.34294 D7 1.59820 -0.00852 0.00000 -0.10687 -0.10653 1.49166 D8 1.70120 -0.00826 0.00000 -0.10780 -0.10709 1.59411 D9 1.87009 0.00643 0.00000 0.09958 0.10003 1.97011 D10 -1.35598 0.00217 0.00000 0.04052 0.04040 -1.31558 D11 0.52957 -0.00177 0.00000 -0.01020 -0.01054 0.51902 D12 0.63257 -0.00151 0.00000 -0.01113 -0.01110 0.62147 D13 -3.08518 0.00327 0.00000 0.05472 0.05425 -3.03093 D14 -0.28026 -0.00373 0.00000 -0.05160 -0.05163 -0.33189 D15 0.30462 0.00781 0.00000 0.11538 0.11460 0.41921 D16 3.10953 0.00081 0.00000 0.00906 0.00872 3.11825 D17 1.34278 0.00102 0.00000 0.03422 0.03481 1.37759 D18 -2.13549 -0.00597 0.00000 -0.07210 -0.07107 -2.20656 D19 2.94370 -0.00051 0.00000 0.01238 0.01285 2.95655 D20 0.96698 0.00087 0.00000 0.02206 0.02271 0.98969 D21 -1.35664 -0.00042 0.00000 0.00610 0.00538 -1.35125 D22 0.94563 0.00093 0.00000 0.02350 0.02466 0.97029 D23 -1.03108 0.00231 0.00000 0.03317 0.03452 -0.99656 D24 2.92848 0.00101 0.00000 0.01722 0.01719 2.94567 D25 -1.34717 -0.00041 0.00000 0.00773 0.00639 -1.34079 D26 2.95930 0.00097 0.00000 0.01740 0.01624 2.97554 D27 0.63568 -0.00032 0.00000 0.00145 -0.00108 0.63460 D28 -1.19351 -0.00075 0.00000 0.00040 0.00267 -1.19084 D29 0.94952 -0.00139 0.00000 -0.00945 -0.00828 0.94124 D30 0.94093 -0.00109 0.00000 -0.00395 -0.00315 0.93778 D31 3.08397 -0.00173 0.00000 -0.01379 -0.01410 3.06986 D32 0.53770 -0.00201 0.00000 -0.01089 -0.01170 0.52600 D33 0.64539 -0.00208 0.00000 -0.01621 -0.01607 0.62931 D34 1.92097 0.00535 0.00000 0.09451 0.09486 2.01584 D35 -1.30421 0.00121 0.00000 0.02656 0.02642 -1.27779 D36 -1.34645 -0.00343 0.00000 -0.04208 -0.04290 -1.38935 D37 -1.23877 -0.00349 0.00000 -0.04740 -0.04727 -1.28604 D38 0.03682 0.00394 0.00000 0.06332 0.06367 0.10049 D39 3.09482 -0.00021 0.00000 -0.00463 -0.00477 3.09005 D40 1.53864 -0.00719 0.00000 -0.08838 -0.08861 1.45004 D41 1.64633 -0.00726 0.00000 -0.09370 -0.09298 1.55335 D42 2.92191 0.00017 0.00000 0.01702 0.01796 2.93988 D43 -0.30327 -0.00397 0.00000 -0.05093 -0.05048 -0.35375 D44 1.30509 0.00341 0.00000 0.04756 0.04786 1.35294 D45 -2.18328 -0.00404 0.00000 -0.06103 -0.06026 -2.24354 D46 -3.05015 0.00343 0.00000 0.05884 0.05841 -2.99175 D47 -0.25534 -0.00402 0.00000 -0.04975 -0.04971 -0.30504 D48 0.34465 0.00742 0.00000 0.10642 0.10584 0.45050 D49 3.13947 -0.00003 0.00000 -0.00217 -0.00227 3.13720 Item Value Threshold Converged? Maximum Force 0.024168 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.138014 0.001800 NO RMS Displacement 0.038161 0.001200 NO Predicted change in Energy=-1.803171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180736 -0.292594 -2.781301 2 1 0 0.320296 -1.357041 -2.855018 3 6 0 1.248193 0.478651 -2.452526 4 1 0 2.240031 0.087959 -2.361022 5 1 0 1.163033 1.546677 -2.396731 6 6 0 -1.123113 0.188852 -2.664651 7 1 0 -1.295632 1.248246 -2.692910 8 1 0 -1.949709 -0.432521 -2.951169 9 6 0 -0.115248 0.547203 -0.254075 10 1 0 -0.081941 1.610492 -0.095824 11 6 0 1.054430 -0.126130 -0.396036 12 1 0 2.013254 0.330455 -0.270448 13 1 0 1.069711 -1.192832 -0.508626 14 6 0 -1.327023 -0.020815 -0.657460 15 1 0 -1.418109 -1.090209 -0.685674 16 1 0 -2.241770 0.526460 -0.532949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.357342 2.095891 0.000000 4 H 2.135919 2.453047 1.069932 0.000000 5 H 2.120311 3.058073 1.072867 1.813576 0.000000 6 C 1.394783 2.123547 2.398348 3.378329 2.672439 7 H 2.135805 3.070020 2.668540 3.735950 2.494357 8 H 2.141782 2.452938 3.362359 4.262991 3.730118 9 C 2.679503 3.252806 2.587829 3.193347 2.687735 10 H 3.301897 4.072002 2.933320 3.583403 2.616907 11 C 2.545690 2.846170 2.152314 2.304919 2.610145 12 H 3.170283 3.520476 2.317055 2.116774 2.592904 13 H 2.601107 2.468632 2.569915 2.538001 3.328447 14 C 2.618760 3.054247 3.178595 3.954469 3.417963 15 H 2.753934 2.792724 3.562620 4.192477 4.067330 16 H 3.405066 3.937482 3.983328 4.860110 4.013378 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073060 1.821947 0.000000 9 C 2.637249 2.798693 3.405792 0.000000 10 H 3.115120 2.889485 3.976865 1.075516 0.000000 11 C 3.160303 3.561927 3.955683 1.357084 2.096979 12 H 3.948298 4.202307 4.844943 2.139572 2.461469 13 H 3.371346 4.040397 3.957397 2.120529 3.058649 14 C 2.028388 2.398866 2.412124 1.397770 2.127634 15 H 2.374737 3.084213 2.418186 2.136549 3.070350 16 H 2.430952 2.466086 2.617773 2.144830 2.455822 11 12 13 14 15 11 C 0.000000 12 H 1.069386 0.000000 13 H 1.072736 1.807596 0.000000 14 C 2.398072 3.380919 2.672098 0.000000 15 H 2.669604 3.736970 2.496222 1.073637 0.000000 16 H 3.362967 4.267616 3.731281 1.073208 1.820813 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 0.315359 1.240412 -0.363688 2 1 0 0.431832 1.356774 -1.427103 3 6 0 1.362998 0.759839 0.353166 4 1 0 2.327950 0.585947 -0.075067 5 1 0 1.302606 0.655361 1.419225 6 6 0 -0.979352 1.235479 0.155080 7 1 0 -1.117839 1.224116 1.219772 8 1 0 -1.787876 1.640631 -0.422499 9 6 0 -0.224868 -1.283573 0.355608 10 1 0 -0.178589 -1.501983 1.407697 11 6 0 0.933768 -1.228978 -0.348848 12 1 0 1.886232 -1.479277 0.067984 13 1 0 0.930808 -1.060831 -1.408320 14 6 0 -1.402229 -0.724786 -0.149703 15 1 0 -1.519989 -0.629095 -1.212563 16 1 0 -2.309195 -0.782003 0.421185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5471687 4.2101042 2.5904675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.1495446291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.597842741 A.U. after 12 cycles Convg = 0.4927D-08 -V/T = 2.0009 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 0.010042710 0.001377729 -0.036359978 2 1 0.000074366 0.000956843 -0.003963249 3 6 -0.001339804 -0.017622916 -0.005749965 4 1 0.002813330 -0.000674118 -0.015976727 5 1 -0.000298322 -0.000225531 0.002038934 6 6 -0.006690446 -0.004842887 0.031539686 7 1 -0.000408489 0.000080590 -0.007394163 8 1 -0.000271545 0.001882794 -0.005945696 9 6 0.001309195 -0.000762201 0.034198659 10 1 -0.000366438 -0.000615924 0.002498864 11 6 -0.002492883 0.016118340 0.007192518 12 1 -0.000449163 0.001365884 0.016372394 13 1 -0.000142323 0.000220576 -0.000784630 14 6 0.001651019 0.005088085 -0.030631856 15 1 -0.002247664 -0.000455889 0.007836089 16 1 -0.001183544 -0.001891373 0.005129121 ------------------------------------------------------------------- Cartesian Forces: Max 0.036359978 RMS 0.011220881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013612978 RMS 0.003640740 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07594 0.00810 0.01213 0.01477 0.01598 Eigenvalues --- 0.01827 0.01993 0.02036 0.02398 0.02435 Eigenvalues --- 0.02784 0.03081 0.03404 0.03532 0.04575 Eigenvalues --- 0.04694 0.06475 0.06954 0.07366 0.08200 Eigenvalues --- 0.10340 0.10822 0.12093 0.12254 0.12362 Eigenvalues --- 0.14683 0.14827 0.29642 0.35139 0.35803 Eigenvalues --- 0.38709 0.39143 0.39353 0.39676 0.39775 Eigenvalues --- 0.39970 0.40111 0.40247 0.40418 0.43156 Eigenvalues --- 0.49851 0.52175 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.44359 -0.26576 -0.24898 0.24210 0.23181 D34 D1 D38 D9 D14 1 -0.18640 -0.18298 -0.17602 -0.17388 -0.16865 RFO step: Lambda0=3.762394795D-03 Lambda=-2.43270104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.03574981 RMS(Int)= 0.00157394 Iteration 2 RMS(Cart)= 0.00126127 RMS(Int)= 0.00096771 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00096771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00067 0.00000 0.00002 0.00002 2.03352 R2 2.56500 -0.00269 0.00000 0.01695 0.01721 2.58221 R3 2.63576 0.00742 0.00000 0.00763 0.00763 2.64339 R4 5.06353 0.01361 0.00000 0.11469 0.11490 5.17843 R5 2.02188 -0.00141 0.00000 0.00253 0.00316 2.02504 R6 2.02743 -0.00009 0.00000 -0.00101 -0.00101 2.02641 R7 4.06728 0.00532 0.00000 -0.13208 -0.13132 3.93597 R8 4.37860 0.01141 0.00000 0.05613 0.05538 4.43398 R9 4.35567 0.01068 0.00000 0.04901 0.04820 4.40386 R10 2.02904 0.00034 0.00000 0.00171 0.00171 2.03074 R11 2.02779 0.00071 0.00000 0.00287 0.00287 2.03066 R12 2.03243 -0.00025 0.00000 -0.00009 -0.00009 2.03234 R13 2.56452 -0.00264 0.00000 0.01754 0.01744 2.58196 R14 2.64140 0.00553 0.00000 0.00603 0.00603 2.64744 R15 2.02085 -0.00169 0.00000 0.00286 0.00344 2.02428 R16 2.02718 -0.00014 0.00000 -0.00084 -0.00084 2.02634 R17 2.02888 0.00044 0.00000 0.00185 0.00185 2.03073 R18 2.02807 0.00064 0.00000 0.00277 0.00277 2.03084 A1 2.06764 0.00080 0.00000 -0.00325 -0.00262 2.06503 A2 2.05829 0.00021 0.00000 0.01158 0.01182 2.07010 A3 1.97030 0.00282 0.00000 0.04891 0.04827 2.01858 A4 2.11621 -0.00207 0.00000 -0.01880 -0.02035 2.09586 A5 1.24542 -0.00198 0.00000 -0.04114 -0.04046 1.20496 A6 1.27623 -0.00408 0.00000 -0.03499 -0.03511 1.24112 A7 2.14392 0.00097 0.00000 0.00528 0.00139 2.14532 A8 2.11275 -0.00064 0.00000 -0.01345 -0.01348 2.09927 A9 1.57177 0.00353 0.00000 0.06340 0.06415 1.63592 A10 2.03917 0.00187 0.00000 0.06336 0.06195 2.10112 A11 2.01822 -0.00065 0.00000 -0.00500 -0.00645 2.01177 A12 1.14836 0.00385 0.00000 0.09270 0.09133 1.23969 A13 1.79557 -0.00473 0.00000 -0.05840 -0.05930 1.73627 A14 1.61171 -0.00316 0.00000 -0.05773 -0.05594 1.55577 A15 2.08125 -0.00160 0.00000 -0.01305 -0.01413 2.06712 A16 2.09195 -0.00060 0.00000 -0.01124 -0.01232 2.07963 A17 2.02700 -0.00081 0.00000 -0.00848 -0.00972 2.01728 A18 2.03220 0.00131 0.00000 0.03916 0.03869 2.07089 A19 1.21389 -0.00026 0.00000 -0.02667 -0.02637 1.18752 A20 1.26213 -0.00434 0.00000 -0.03183 -0.03176 1.23036 A21 2.07056 0.00046 0.00000 -0.00334 -0.00294 2.06763 A22 2.06129 0.00052 0.00000 0.01305 0.01323 2.07453 A23 2.11227 -0.00196 0.00000 -0.01700 -0.01794 2.09433 A24 1.60893 0.00152 0.00000 0.04786 0.04849 1.65743 A25 1.74959 -0.00338 0.00000 -0.04052 -0.04169 1.70791 A26 2.07881 0.00003 0.00000 0.04971 0.04816 2.12697 A27 1.15848 0.00421 0.00000 0.09595 0.09467 1.25314 A28 1.56635 -0.00199 0.00000 -0.04280 -0.04080 1.52555 A29 2.15157 0.00055 0.00000 0.00400 0.00021 2.15177 A30 2.11370 -0.00031 0.00000 -0.01502 -0.01556 2.09815 A31 2.00878 -0.00055 0.00000 -0.00357 -0.00525 2.00353 A32 2.07819 -0.00154 0.00000 -0.01310 -0.01412 2.06407 A33 2.09234 -0.00076 0.00000 -0.01087 -0.01189 2.08045 A34 2.02491 -0.00083 0.00000 -0.00885 -0.01003 2.01488 D1 0.11132 0.00246 0.00000 0.10162 0.10198 0.21329 D2 3.10881 -0.00039 0.00000 -0.01259 -0.01255 3.09626 D3 -1.33977 -0.00387 0.00000 -0.04408 -0.04508 -1.38486 D4 -1.23733 -0.00373 0.00000 -0.05065 -0.05077 -1.28810 D5 2.94276 -0.00140 0.00000 0.06528 0.06610 3.00886 D6 -0.34294 -0.00425 0.00000 -0.04894 -0.04843 -0.39136 D7 1.49166 -0.00773 0.00000 -0.08043 -0.08095 1.41071 D8 1.59411 -0.00759 0.00000 -0.08699 -0.08665 1.50746 D9 1.97011 0.00464 0.00000 0.13950 0.13997 2.11009 D10 -1.31558 0.00178 0.00000 0.02529 0.02544 -1.29013 D11 0.51902 -0.00170 0.00000 -0.00620 -0.00709 0.51194 D12 0.62147 -0.00156 0.00000 -0.01277 -0.01278 0.60869 D13 -3.03093 0.00345 0.00000 0.06663 0.06630 -2.96463 D14 -0.33189 -0.00435 0.00000 -0.01809 -0.01806 -0.34995 D15 0.41921 0.00719 0.00000 0.10529 0.10477 0.52398 D16 3.11825 -0.00061 0.00000 0.02058 0.02041 3.13866 D17 1.37759 0.00214 0.00000 0.02865 0.02896 1.40655 D18 -2.20656 -0.00566 0.00000 -0.05607 -0.05540 -2.26196 D19 2.95655 0.00075 0.00000 0.01521 0.01520 2.97175 D20 0.98969 0.00059 0.00000 0.03690 0.03728 1.02698 D21 -1.35125 -0.00060 0.00000 0.01177 0.01123 -1.34002 D22 0.97029 0.00101 0.00000 0.04057 0.04137 1.01167 D23 -0.99656 0.00084 0.00000 0.06226 0.06346 -0.93311 D24 2.94567 -0.00034 0.00000 0.03713 0.03741 2.98308 D25 -1.34079 -0.00076 0.00000 0.00931 0.00847 -1.33232 D26 2.97554 -0.00093 0.00000 0.03100 0.03056 3.00610 D27 0.63460 -0.00211 0.00000 0.00587 0.00450 0.63910 D28 -1.19084 -0.00034 0.00000 0.01775 0.02040 -1.17044 D29 0.94124 -0.00083 0.00000 0.00724 0.00820 0.94944 D30 0.93778 -0.00073 0.00000 0.01255 0.01314 0.95092 D31 3.06986 -0.00122 0.00000 0.00204 0.00094 3.07081 D32 0.52600 -0.00204 0.00000 -0.00769 -0.00921 0.51679 D33 0.62931 -0.00198 0.00000 -0.01836 -0.01832 0.61099 D34 2.01584 0.00364 0.00000 0.13387 0.13413 2.14997 D35 -1.27779 0.00105 0.00000 0.01283 0.01288 -1.26491 D36 -1.38935 -0.00335 0.00000 -0.04176 -0.04314 -1.43249 D37 -1.28604 -0.00330 0.00000 -0.05243 -0.05225 -1.33829 D38 0.10049 0.00233 0.00000 0.09980 0.10020 0.20069 D39 3.09005 -0.00026 0.00000 -0.02124 -0.02105 3.06900 D40 1.45004 -0.00695 0.00000 -0.06695 -0.06801 1.38203 D41 1.55335 -0.00690 0.00000 -0.07762 -0.07712 1.47623 D42 2.93988 -0.00127 0.00000 0.07461 0.07533 3.01521 D43 -0.35375 -0.00386 0.00000 -0.04643 -0.04592 -0.39967 D44 1.35294 0.00386 0.00000 0.03585 0.03601 1.38895 D45 -2.24354 -0.00400 0.00000 -0.04658 -0.04608 -2.28963 D46 -2.99175 0.00334 0.00000 0.06449 0.06419 -2.92756 D47 -0.30504 -0.00452 0.00000 -0.01795 -0.01790 -0.32295 D48 0.45050 0.00693 0.00000 0.09227 0.09190 0.54240 D49 3.13720 -0.00094 0.00000 0.00983 0.00981 -3.13618 Item Value Threshold Converged? Maximum Force 0.013613 0.000450 NO RMS Force 0.003641 0.000300 NO Maximum Displacement 0.137907 0.001800 NO RMS Displacement 0.035433 0.001200 NO Predicted change in Energy=-1.131879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173131 -0.314360 -2.812440 2 1 0 0.307451 -1.375765 -2.927996 3 6 0 1.247253 0.436633 -2.425855 4 1 0 2.249652 0.057889 -2.416866 5 1 0 1.159757 1.502038 -2.341301 6 6 0 -1.124390 0.183015 -2.651950 7 1 0 -1.274929 1.245835 -2.702620 8 1 0 -1.958101 -0.419079 -2.963600 9 6 0 -0.125515 0.570233 -0.236091 10 1 0 -0.103855 1.629011 -0.048595 11 6 0 1.060501 -0.083384 -0.417657 12 1 0 2.013553 0.359161 -0.209509 13 1 0 1.076414 -1.148558 -0.539992 14 6 0 -1.321611 -0.015127 -0.671300 15 1 0 -1.395574 -1.087170 -0.664116 16 1 0 -2.246599 0.512478 -0.526533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076093 0.000000 3 C 1.366447 2.102418 0.000000 4 H 2.146389 2.467542 1.071602 0.000000 5 H 2.120071 3.058167 1.072330 1.810842 0.000000 6 C 1.398821 2.134518 2.395857 3.384536 2.655871 7 H 2.131466 3.070425 2.663233 3.730354 2.474648 8 H 2.139151 2.459521 3.360909 4.269849 3.714698 9 C 2.740305 3.349734 2.587935 3.264920 2.636683 10 H 3.390023 4.181962 2.983056 3.690004 2.620943 11 C 2.564325 2.922180 2.082823 2.330425 2.494759 12 H 3.258226 3.648414 2.346360 2.240298 2.565087 13 H 2.583762 2.519025 2.469513 2.520845 3.205825 14 C 2.628360 3.098040 3.143503 3.975708 3.353786 15 H 2.770084 2.847584 3.522816 4.203685 4.005828 16 H 3.429887 3.981916 3.977459 4.898600 3.984454 6 7 8 9 10 6 C 0.000000 7 H 1.074624 0.000000 8 H 1.074578 1.818454 0.000000 9 C 2.642738 2.803811 3.431678 0.000000 10 H 3.147992 2.926104 4.016236 1.075470 0.000000 11 C 3.136365 3.527338 3.963140 1.366315 2.103386 12 H 3.980355 4.220889 4.895376 2.149621 2.474233 13 H 3.328211 3.992354 3.951492 2.119253 3.057678 14 C 2.000282 2.391332 2.413076 1.400963 2.138663 15 H 2.374530 3.100478 2.459757 2.131487 3.070023 16 H 2.425963 2.493454 2.624942 2.141655 2.463011 11 12 13 14 15 11 C 0.000000 12 H 1.071205 0.000000 13 H 1.072294 1.805731 0.000000 14 C 2.396550 3.387722 2.655641 0.000000 15 H 2.664701 3.731043 2.475863 1.074615 0.000000 16 H 3.362115 4.274682 3.715055 1.074675 1.817153 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 0.212658 1.305560 -0.336337 2 1 0 0.320875 1.510151 -1.387245 3 6 0 1.295654 0.826919 0.345718 4 1 0 2.286559 0.825147 -0.062247 5 1 0 1.235216 0.651635 1.401898 6 6 0 -1.074688 1.135825 0.183885 7 1 0 -1.194341 1.097061 1.251123 8 1 0 -1.915487 1.520559 -0.363614 9 6 0 -0.134675 -1.329772 0.329740 10 1 0 -0.089155 -1.609818 1.367110 11 6 0 1.037542 -1.122466 -0.340892 12 1 0 1.996131 -1.393247 0.053144 13 1 0 1.027535 -0.907721 -1.391415 14 6 0 -1.333595 -0.814059 -0.179505 15 1 0 -1.437283 -0.725358 -1.245421 16 1 0 -2.247418 -0.980451 0.361020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706802 4.2136917 2.5834179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.0785209638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.608201777 A.U. after 14 cycles Convg = 0.2934D-08 -V/T = 2.0011 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 0.006983039 0.003849912 -0.024305346 2 1 -0.000612052 0.001067267 -0.003936308 3 6 -0.001173564 -0.013959661 -0.004635402 4 1 0.001106462 -0.000788965 -0.011722569 5 1 0.000704748 0.000297717 -0.000681102 6 6 -0.002122204 -0.006092616 0.021536064 7 1 -0.001073011 -0.000578604 -0.004567465 8 1 -0.000376678 0.002012330 -0.003633939 9 6 0.001296122 -0.003100049 0.023623927 10 1 -0.001223007 -0.000700216 0.002292930 11 6 -0.002650649 0.012157847 0.005632248 12 1 -0.001387134 0.001594696 0.011407733 13 1 0.000429221 -0.000344241 0.001509329 14 6 0.003135445 0.006131786 -0.020280036 15 1 -0.002243511 0.000331432 0.004636722 16 1 -0.000793227 -0.001878633 0.003123215 ------------------------------------------------------------------- Cartesian Forces: Max 0.024305346 RMS 0.007871624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009677811 RMS 0.002654566 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06857 0.00915 0.01219 0.01572 0.01582 Eigenvalues --- 0.01818 0.01994 0.02091 0.02385 0.02588 Eigenvalues --- 0.02866 0.03080 0.03379 0.03524 0.04448 Eigenvalues --- 0.04655 0.06440 0.06861 0.07301 0.08127 Eigenvalues --- 0.10061 0.10611 0.11797 0.12207 0.12325 Eigenvalues --- 0.14656 0.14799 0.29513 0.34842 0.35548 Eigenvalues --- 0.38578 0.39130 0.39320 0.39678 0.39773 Eigenvalues --- 0.39961 0.40105 0.40247 0.40415 0.42860 Eigenvalues --- 0.49836 0.52148 Eigenvectors required to have negative eigenvalues: R7 D42 R9 R8 D5 1 0.41629 -0.25346 0.25318 0.24567 -0.23887 D14 D47 D1 D34 D38 1 -0.18396 -0.17937 -0.16307 -0.15854 -0.15668 RFO step: Lambda0=3.555229438D-03 Lambda=-1.38302303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03413387 RMS(Int)= 0.00190235 Iteration 2 RMS(Cart)= 0.00141696 RMS(Int)= 0.00125233 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00125232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03352 -0.00071 0.00000 0.00032 0.00032 2.03384 R2 2.58221 -0.00265 0.00000 0.02232 0.02267 2.60488 R3 2.64339 0.00319 0.00000 -0.00720 -0.00720 2.63619 R4 5.17843 0.00968 0.00000 0.11721 0.11748 5.29591 R5 2.02504 -0.00163 0.00000 0.00172 0.00266 2.02769 R6 2.02641 0.00018 0.00000 -0.00014 -0.00014 2.02627 R7 3.93597 0.00503 0.00000 -0.14970 -0.14971 3.78626 R8 4.43398 0.00852 0.00000 0.03899 0.03857 4.47255 R9 4.40386 0.00830 0.00000 0.04376 0.04287 4.44674 R10 2.03074 -0.00021 0.00000 0.00035 0.00035 2.03109 R11 2.03066 0.00022 0.00000 0.00196 0.00196 2.03262 R12 2.03234 -0.00031 0.00000 0.00035 0.00035 2.03269 R13 2.58196 -0.00248 0.00000 0.02276 0.02282 2.60478 R14 2.64744 0.00189 0.00000 -0.00926 -0.00926 2.63818 R15 2.02428 -0.00167 0.00000 0.00194 0.00264 2.02692 R16 2.02634 0.00018 0.00000 0.00017 0.00017 2.02651 R17 2.03073 -0.00015 0.00000 0.00026 0.00026 2.03099 R18 2.03084 0.00018 0.00000 0.00214 0.00214 2.03298 A1 2.06503 0.00114 0.00000 0.00007 0.00089 2.06592 A2 2.07010 -0.00050 0.00000 0.00609 0.00622 2.07632 A3 2.01858 0.00213 0.00000 0.05246 0.05171 2.07029 A4 2.09586 -0.00152 0.00000 -0.01393 -0.01517 2.08069 A5 1.20496 -0.00118 0.00000 -0.04046 -0.04003 1.16493 A6 1.24112 -0.00322 0.00000 -0.02506 -0.02459 1.21653 A7 2.14532 -0.00003 0.00000 -0.01347 -0.01918 2.12613 A8 2.09927 -0.00013 0.00000 -0.01431 -0.01601 2.08326 A9 1.63592 0.00227 0.00000 0.06397 0.06469 1.70061 A10 2.10112 0.00086 0.00000 0.06212 0.06034 2.16146 A11 2.01177 -0.00041 0.00000 -0.00716 -0.01145 2.00032 A12 1.23969 0.00312 0.00000 0.10493 0.10473 1.34442 A13 1.73627 -0.00265 0.00000 -0.02252 -0.02338 1.71288 A14 1.55577 -0.00172 0.00000 -0.02848 -0.02625 1.52952 A15 2.06712 -0.00050 0.00000 0.00516 0.00515 2.07226 A16 2.07963 -0.00008 0.00000 0.00454 0.00453 2.08416 A17 2.01728 -0.00154 0.00000 -0.01563 -0.01564 2.00164 A18 2.07089 0.00101 0.00000 0.04306 0.04243 2.11333 A19 1.18752 -0.00024 0.00000 -0.03312 -0.03304 1.15448 A20 1.23036 -0.00308 0.00000 -0.01702 -0.01635 1.21402 A21 2.06763 0.00087 0.00000 -0.00094 -0.00022 2.06741 A22 2.07453 -0.00046 0.00000 0.00368 0.00366 2.07819 A23 2.09433 -0.00124 0.00000 -0.00831 -0.00918 2.08515 A24 1.65743 0.00108 0.00000 0.05590 0.05674 1.71417 A25 1.70791 -0.00184 0.00000 -0.01233 -0.01343 1.69447 A26 2.12697 -0.00032 0.00000 0.05412 0.05243 2.17940 A27 1.25314 0.00324 0.00000 0.10307 0.10312 1.35626 A28 1.52555 -0.00092 0.00000 -0.01883 -0.01649 1.50907 A29 2.15177 -0.00039 0.00000 -0.01923 -0.02445 2.12733 A30 2.09815 0.00011 0.00000 -0.01377 -0.01576 2.08238 A31 2.00353 -0.00024 0.00000 -0.00377 -0.00828 1.99524 A32 2.06407 -0.00036 0.00000 0.00627 0.00624 2.07031 A33 2.08045 -0.00035 0.00000 0.00097 0.00094 2.08138 A34 2.01488 -0.00149 0.00000 -0.01568 -0.01572 1.99916 D1 0.21329 0.00148 0.00000 0.10674 0.10646 0.31976 D2 3.09626 -0.00127 0.00000 -0.05971 -0.05905 3.03721 D3 -1.38486 -0.00301 0.00000 -0.04977 -0.05074 -1.43559 D4 -1.28810 -0.00310 0.00000 -0.06109 -0.06111 -1.34921 D5 3.00886 -0.00144 0.00000 0.08313 0.08308 3.09193 D6 -0.39136 -0.00418 0.00000 -0.08332 -0.08244 -0.47380 D7 1.41071 -0.00593 0.00000 -0.07338 -0.07412 1.33658 D8 1.50746 -0.00602 0.00000 -0.08470 -0.08450 1.42296 D9 2.11009 0.00317 0.00000 0.14967 0.14920 2.25929 D10 -1.29013 0.00042 0.00000 -0.01678 -0.01631 -1.30645 D11 0.51194 -0.00132 0.00000 -0.00684 -0.00800 0.50394 D12 0.60869 -0.00141 0.00000 -0.01816 -0.01837 0.59032 D13 -2.96463 0.00207 0.00000 0.03990 0.03984 -2.92479 D14 -0.34995 -0.00273 0.00000 0.02316 0.02311 -0.32685 D15 0.52398 0.00467 0.00000 0.06477 0.06444 0.58843 D16 3.13866 -0.00013 0.00000 0.04803 0.04771 -3.09682 D17 1.40655 0.00101 0.00000 -0.00802 -0.00764 1.39891 D18 -2.26196 -0.00379 0.00000 -0.02475 -0.02437 -2.28633 D19 2.97175 0.00132 0.00000 0.01659 0.01629 2.98804 D20 1.02698 0.00063 0.00000 0.04131 0.04152 1.06849 D21 -1.34002 -0.00073 0.00000 0.00668 0.00632 -1.33370 D22 1.01167 0.00091 0.00000 0.04255 0.04303 1.05470 D23 -0.93311 0.00022 0.00000 0.06726 0.06826 -0.86485 D24 2.98308 -0.00114 0.00000 0.03264 0.03306 3.01615 D25 -1.33232 -0.00081 0.00000 0.00536 0.00466 -1.32765 D26 3.00610 -0.00150 0.00000 0.03007 0.02989 3.03599 D27 0.63910 -0.00285 0.00000 -0.00455 -0.00531 0.63379 D28 -1.17044 -0.00028 0.00000 0.02125 0.02388 -1.14656 D29 0.94944 -0.00028 0.00000 0.01683 0.01743 0.96687 D30 0.95092 -0.00035 0.00000 0.01758 0.01805 0.96897 D31 3.07081 -0.00035 0.00000 0.01316 0.01159 3.08240 D32 0.51679 -0.00161 0.00000 -0.00784 -0.00928 0.50751 D33 0.61099 -0.00161 0.00000 -0.01946 -0.01945 0.59154 D34 2.14997 0.00228 0.00000 0.14146 0.14064 2.29061 D35 -1.26491 -0.00013 0.00000 -0.02472 -0.02429 -1.28919 D36 -1.43249 -0.00249 0.00000 -0.04391 -0.04502 -1.47750 D37 -1.33829 -0.00249 0.00000 -0.05552 -0.05519 -1.39347 D38 0.20069 0.00140 0.00000 0.10539 0.10490 0.30560 D39 3.06900 -0.00100 0.00000 -0.06079 -0.06003 3.00898 D40 1.38203 -0.00536 0.00000 -0.06208 -0.06312 1.31891 D41 1.47623 -0.00537 0.00000 -0.07369 -0.07329 1.40294 D42 3.01521 -0.00147 0.00000 0.08722 0.08680 3.10201 D43 -0.39967 -0.00388 0.00000 -0.07896 -0.07813 -0.47780 D44 1.38895 0.00207 0.00000 -0.00371 -0.00347 1.38548 D45 -2.28963 -0.00275 0.00000 -0.02528 -0.02503 -2.31466 D46 -2.92756 0.00192 0.00000 0.03769 0.03764 -2.88992 D47 -0.32295 -0.00290 0.00000 0.01611 0.01607 -0.30687 D48 0.54240 0.00456 0.00000 0.05681 0.05660 0.59899 D49 -3.13618 -0.00026 0.00000 0.03523 0.03503 -3.10115 Item Value Threshold Converged? Maximum Force 0.009678 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.154284 0.001800 NO RMS Displacement 0.033870 0.001200 NO Predicted change in Energy=-6.175976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171798 -0.332419 -2.844376 2 1 0 0.301422 -1.387985 -3.009639 3 6 0 1.250835 0.397289 -2.393476 4 1 0 2.256037 0.031404 -2.477416 5 1 0 1.168810 1.463554 -2.315489 6 6 0 -1.116224 0.168416 -2.654070 7 1 0 -1.267829 1.231825 -2.691358 8 1 0 -1.962337 -0.417222 -2.967228 9 6 0 -0.135195 0.586828 -0.214812 10 1 0 -0.126899 1.638620 0.010355 11 6 0 1.067810 -0.044423 -0.447759 12 1 0 2.002336 0.389165 -0.149199 13 1 0 1.089265 -1.111534 -0.551766 14 6 0 -1.318050 -0.000739 -0.667151 15 1 0 -1.393389 -1.072849 -0.666375 16 1 0 -2.251253 0.512921 -0.516664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076260 0.000000 3 C 1.378442 2.113822 0.000000 4 H 2.147342 2.473550 1.073009 0.000000 5 H 2.121148 3.060307 1.072255 1.805363 0.000000 6 C 1.395010 2.135073 2.392334 3.379664 2.648283 7 H 2.131384 3.070384 2.669991 3.728863 2.476326 8 H 2.139349 2.463490 3.364088 4.270346 3.710278 9 C 2.802475 3.449867 2.589127 3.338541 2.623341 10 H 3.481910 4.296994 3.036025 3.801384 2.668156 11 C 2.574792 2.992615 2.003602 2.353113 2.402626 12 H 3.336994 3.772730 2.366770 2.369167 2.557712 13 H 2.589368 2.595817 2.386325 2.525033 3.122199 14 C 2.658941 3.167711 3.120543 4.006518 3.323499 15 H 2.782397 2.909052 3.483690 4.221084 3.964565 16 H 3.464682 4.042836 3.974973 4.938833 3.979486 6 7 8 9 10 6 C 0.000000 7 H 1.074808 0.000000 8 H 1.075614 1.810469 0.000000 9 C 2.662230 2.798600 3.452877 0.000000 10 H 3.199910 2.960820 4.057254 1.075655 0.000000 11 C 3.111771 3.481057 3.958345 1.378391 2.114197 12 H 4.006062 4.226894 4.930535 2.147653 2.473911 13 H 3.304866 3.952857 3.953328 2.120678 3.059147 14 C 2.004294 2.370475 2.424647 1.396064 2.136669 15 H 2.359765 3.070479 2.459160 2.131077 3.068228 16 H 2.444480 2.492637 2.637025 2.138757 2.461265 11 12 13 14 15 11 C 0.000000 12 H 1.072602 0.000000 13 H 1.072383 1.802181 0.000000 14 C 2.396325 3.383085 2.653742 0.000000 15 H 2.676370 3.733082 2.485599 1.074753 0.000000 16 H 3.366238 4.271225 3.714720 1.075807 1.809146 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 1.328206 0.318330 -0.305458 2 1 0 1.636544 0.326914 -1.336569 3 6 0 1.220659 -0.897071 0.335898 4 1 0 1.695802 -1.781066 -0.043761 5 1 0 1.009253 -0.920063 1.386854 6 6 0 0.639283 1.419728 0.202836 7 1 0 0.510271 1.502489 1.266659 8 1 0 0.687492 2.359442 -0.318278 9 6 0 -1.316776 -0.383624 0.298857 10 1 0 -1.630985 -0.541797 1.315364 11 6 0 -0.605277 -1.381824 -0.331482 12 1 0 -0.592667 -2.388645 0.038148 13 1 0 -0.391301 -1.293069 -1.378546 14 6 0 -1.259655 0.919585 -0.198515 15 1 0 -1.177046 1.062115 -1.260568 16 1 0 -1.786007 1.702938 0.317888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046592 4.1898104 2.5640963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 233.8812509526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614092683 A.U. after 14 cycles Convg = 0.6871D-08 -V/T = 2.0013 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 -0.003714887 0.003764487 -0.013399149 2 1 -0.000634707 0.001217845 -0.002841797 3 6 0.002951319 -0.007458491 0.001640875 4 1 0.000520644 -0.000824117 -0.007130234 5 1 0.001182613 0.000941041 -0.002697450 6 6 0.001332660 -0.003714943 0.006375117 7 1 -0.000143165 -0.000748779 -0.003471388 8 1 0.000286262 0.001088203 -0.002023359 9 6 -0.006194069 -0.003589397 0.012646276 10 1 -0.000986659 -0.000706131 0.001416062 11 6 0.002264971 0.006282238 -0.000085690 12 1 -0.000820827 0.001437703 0.006617106 13 1 0.000612873 -0.000871969 0.003366660 14 6 0.004251601 0.003443038 -0.004750491 15 1 -0.000942989 0.000572091 0.003386361 16 1 0.000034362 -0.000832821 0.000951101 ------------------------------------------------------------------- Cartesian Forces: Max 0.013399149 RMS 0.004095481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011027599 RMS 0.001857758 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07344 0.00600 0.01177 0.01496 0.01697 Eigenvalues --- 0.01813 0.02029 0.02066 0.02381 0.02567 Eigenvalues --- 0.02986 0.03217 0.03361 0.03824 0.04266 Eigenvalues --- 0.04965 0.06403 0.06764 0.07168 0.08038 Eigenvalues --- 0.09751 0.10360 0.11411 0.12180 0.12304 Eigenvalues --- 0.14631 0.14775 0.29593 0.34371 0.35179 Eigenvalues --- 0.38385 0.39116 0.39293 0.39680 0.39771 Eigenvalues --- 0.39949 0.40099 0.40246 0.40408 0.42466 Eigenvalues --- 0.49817 0.52041 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.42049 -0.25998 -0.24848 0.23595 0.22973 D14 D47 D1 D34 D38 1 -0.17933 -0.17527 -0.17265 -0.16820 -0.16659 RFO step: Lambda0=6.918997613D-06 Lambda=-9.10198422D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.05804400 RMS(Int)= 0.00306332 Iteration 2 RMS(Cart)= 0.00303291 RMS(Int)= 0.00186515 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00186514 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 -0.00083 0.00000 0.00050 0.00050 2.03434 R2 2.60488 0.00231 0.00000 0.00561 0.00550 2.61037 R3 2.63619 -0.00245 0.00000 -0.00480 -0.00480 2.63139 R4 5.29591 0.01103 0.00000 0.08515 0.08653 5.38244 R5 2.02769 -0.00057 0.00000 0.00205 0.00323 2.03092 R6 2.02627 0.00065 0.00000 0.00258 0.00258 2.02884 R7 3.78626 0.00382 0.00000 -0.02633 -0.03029 3.75597 R8 4.47255 0.00436 0.00000 0.09409 0.09402 4.56657 R9 4.44674 0.00413 0.00000 0.11484 0.11539 4.56213 R10 2.03109 -0.00060 0.00000 -0.00078 -0.00078 2.03032 R11 2.03262 -0.00023 0.00000 0.00068 0.00068 2.03329 R12 2.03269 -0.00040 0.00000 -0.00034 -0.00034 2.03235 R13 2.60478 0.00164 0.00000 0.01598 0.01619 2.62097 R14 2.63818 -0.00404 0.00000 -0.00997 -0.00997 2.62821 R15 2.02692 -0.00056 0.00000 0.00533 0.00662 2.03355 R16 2.02651 0.00055 0.00000 0.00408 0.00408 2.03059 R17 2.03099 -0.00050 0.00000 0.00016 0.00016 2.03115 R18 2.03298 -0.00029 0.00000 -0.00001 -0.00001 2.03297 A1 2.06592 -0.00060 0.00000 -0.02587 -0.02521 2.04071 A2 2.07632 -0.00135 0.00000 -0.01518 -0.01544 2.06088 A3 2.07029 0.00011 0.00000 0.00615 0.00574 2.07603 A4 2.08069 0.00219 0.00000 0.03973 0.03928 2.11997 A5 1.16493 -0.00108 0.00000 0.00121 -0.00071 1.16422 A6 1.21653 0.00265 0.00000 0.01296 0.01526 1.23178 A7 2.12613 -0.00088 0.00000 -0.06552 -0.06939 2.05674 A8 2.08326 -0.00089 0.00000 -0.00855 -0.01210 2.07115 A9 1.70061 0.00233 0.00000 0.04731 0.04765 1.74826 A10 2.16146 0.00183 0.00000 0.04389 0.04027 2.20173 A11 2.00032 0.00058 0.00000 0.00911 0.00178 2.00209 A12 1.34442 0.00177 0.00000 0.13452 0.13751 1.48193 A13 1.71288 -0.00008 0.00000 0.03283 0.03146 1.74435 A14 1.52952 -0.00045 0.00000 -0.01450 -0.01132 1.51820 A15 2.07226 -0.00100 0.00000 -0.02154 -0.02418 2.04808 A16 2.08416 -0.00034 0.00000 -0.02361 -0.02625 2.05791 A17 2.00164 -0.00029 0.00000 -0.01866 -0.02198 1.97966 A18 2.11333 -0.00066 0.00000 -0.00925 -0.00939 2.10394 A19 1.15448 -0.00014 0.00000 0.00022 -0.00184 1.15264 A20 1.21402 0.00148 0.00000 -0.00618 -0.00451 1.20951 A21 2.06741 -0.00055 0.00000 -0.01396 -0.01347 2.05393 A22 2.07819 -0.00084 0.00000 -0.00871 -0.00895 2.06923 A23 2.08515 0.00141 0.00000 0.01313 0.01236 2.09751 A24 1.71417 0.00139 0.00000 0.04516 0.04543 1.75959 A25 1.69447 0.00044 0.00000 0.02802 0.02693 1.72140 A26 2.17940 0.00089 0.00000 0.03937 0.03416 2.21356 A27 1.35626 0.00188 0.00000 0.12514 0.12731 1.48357 A28 1.50907 0.00007 0.00000 -0.01929 -0.01539 1.49367 A29 2.12733 -0.00099 0.00000 -0.05061 -0.05328 2.07404 A30 2.08238 -0.00073 0.00000 -0.01811 -0.02059 2.06179 A31 1.99524 0.00065 0.00000 0.01019 0.00407 1.99932 A32 2.07031 -0.00101 0.00000 -0.01934 -0.02071 2.04960 A33 2.08138 0.00005 0.00000 -0.01021 -0.01157 2.06982 A34 1.99916 -0.00037 0.00000 -0.01799 -0.01967 1.97949 D1 0.31976 0.00119 0.00000 0.06662 0.06446 0.38422 D2 3.03721 -0.00193 0.00000 -0.10934 -0.10731 2.92990 D3 -1.43559 -0.00084 0.00000 -0.04405 -0.04429 -1.47988 D4 -1.34921 -0.00188 0.00000 -0.10214 -0.10202 -1.45123 D5 3.09193 0.00160 0.00000 0.05939 0.05673 -3.13452 D6 -0.47380 -0.00152 0.00000 -0.11657 -0.11504 -0.58884 D7 1.33658 -0.00042 0.00000 -0.05128 -0.05202 1.28457 D8 1.42296 -0.00147 0.00000 -0.10936 -0.10975 1.31322 D9 2.25929 0.00103 0.00000 0.08080 0.07729 2.33657 D10 -1.30645 -0.00209 0.00000 -0.09516 -0.09448 -1.40093 D11 0.50394 -0.00100 0.00000 -0.02987 -0.03146 0.47247 D12 0.59032 -0.00204 0.00000 -0.08796 -0.08919 0.50113 D13 -2.92479 0.00274 0.00000 0.09772 0.09714 -2.82765 D14 -0.32685 -0.00061 0.00000 -0.03525 -0.03465 -0.36150 D15 0.58843 0.00216 0.00000 0.10717 0.10685 0.69527 D16 -3.09682 -0.00119 0.00000 -0.02581 -0.02495 -3.12176 D17 1.39891 0.00119 0.00000 0.08220 0.08132 1.48023 D18 -2.28633 -0.00216 0.00000 -0.05078 -0.05047 -2.33681 D19 2.98804 0.00021 0.00000 0.04079 0.04022 3.02826 D20 1.06849 0.00077 0.00000 0.05503 0.05474 1.12323 D21 -1.33370 0.00007 0.00000 0.02888 0.02901 -1.30469 D22 1.05470 0.00140 0.00000 0.07201 0.07150 1.12620 D23 -0.86485 0.00196 0.00000 0.08626 0.08602 -0.77882 D24 3.01615 0.00125 0.00000 0.06011 0.06030 3.07644 D25 -1.32765 -0.00020 0.00000 0.02789 0.02827 -1.29939 D26 3.03599 0.00036 0.00000 0.04214 0.04278 3.07877 D27 0.63379 -0.00035 0.00000 0.01599 0.01706 0.65085 D28 -1.14656 0.00137 0.00000 0.08234 0.08336 -1.06320 D29 0.96687 0.00104 0.00000 0.08088 0.08118 1.04805 D30 0.96897 0.00100 0.00000 0.09297 0.09283 1.06180 D31 3.08240 0.00068 0.00000 0.09151 0.09066 -3.11013 D32 0.50751 -0.00114 0.00000 -0.03191 -0.03345 0.47407 D33 0.59154 -0.00214 0.00000 -0.10023 -0.10094 0.49061 D34 2.29061 0.00039 0.00000 0.06535 0.06296 2.35357 D35 -1.28919 -0.00230 0.00000 -0.08747 -0.08652 -1.37571 D36 -1.47750 -0.00045 0.00000 -0.02466 -0.02522 -1.50272 D37 -1.39347 -0.00144 0.00000 -0.09298 -0.09271 -1.48618 D38 0.30560 0.00108 0.00000 0.07261 0.07118 0.37678 D39 3.00898 -0.00161 0.00000 -0.08022 -0.07829 2.93069 D40 1.31891 -0.00053 0.00000 -0.05673 -0.05766 1.26125 D41 1.40294 -0.00153 0.00000 -0.12505 -0.12515 1.27779 D42 3.10201 0.00100 0.00000 0.04054 0.03874 3.14075 D43 -0.47780 -0.00169 0.00000 -0.11229 -0.11073 -0.58853 D44 1.38548 0.00201 0.00000 0.08294 0.08207 1.46755 D45 -2.31466 -0.00068 0.00000 -0.01437 -0.01466 -2.32932 D46 -2.88992 0.00203 0.00000 0.07087 0.07073 -2.81919 D47 -0.30687 -0.00067 0.00000 -0.02643 -0.02600 -0.33288 D48 0.59899 0.00205 0.00000 0.10415 0.10429 0.70329 D49 -3.10115 -0.00064 0.00000 0.00684 0.00757 -3.09358 Item Value Threshold Converged? Maximum Force 0.011028 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.193811 0.001800 NO RMS Displacement 0.058770 0.001200 NO Predicted change in Energy=-6.115340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157035 -0.301078 -2.868879 2 1 0 0.273759 -1.352713 -3.067234 3 6 0 1.262323 0.370323 -2.383401 4 1 0 2.230482 -0.059390 -2.565140 5 1 0 1.244536 1.443573 -2.361662 6 6 0 -1.132048 0.191901 -2.683918 7 1 0 -1.273759 1.252350 -2.782377 8 1 0 -1.952832 -0.387005 -3.069788 9 6 0 -0.147043 0.568011 -0.173545 10 1 0 -0.161156 1.616756 0.064314 11 6 0 1.082330 -0.015319 -0.441923 12 1 0 1.974423 0.462479 -0.076021 13 1 0 1.135714 -1.087670 -0.484931 14 6 0 -1.317748 -0.025160 -0.633860 15 1 0 -1.385133 -1.096441 -0.578196 16 1 0 -2.253744 0.472234 -0.449858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076525 0.000000 3 C 1.381351 2.100890 0.000000 4 H 2.109467 2.398656 1.074716 0.000000 5 H 2.117483 3.042936 1.073618 1.808975 0.000000 6 C 1.392470 2.123454 2.419743 3.373998 2.705306 7 H 2.113716 3.043404 2.714566 3.748008 2.560347 8 H 2.121152 2.426995 3.373706 4.226360 3.751749 9 C 2.848263 3.498527 2.628470 3.430158 2.736961 10 H 3.518942 4.337453 3.093735 3.929813 2.809150 11 C 2.613033 3.055269 1.987575 2.414177 2.416625 12 H 3.418475 3.890313 2.416522 2.556096 2.592188 13 H 2.694392 2.735234 2.397073 2.565764 3.152959 14 C 2.691918 3.196341 3.142302 4.039919 3.421662 15 H 2.873693 3.002151 3.524086 4.253950 4.067872 16 H 3.501647 4.070548 4.013938 4.986515 4.103225 6 7 8 9 10 6 C 0.000000 7 H 1.074397 0.000000 8 H 1.075971 1.797563 0.000000 9 C 2.722805 2.922981 3.544172 0.000000 10 H 3.244322 3.078040 4.128893 1.075473 0.000000 11 C 3.157998 3.554696 4.031877 1.386959 2.113339 12 H 4.065034 4.301040 5.010748 2.126326 2.431615 13 H 3.408165 4.069338 4.087974 2.117476 3.049174 14 C 2.069864 2.500018 2.543228 1.390789 2.126274 15 H 2.481520 3.222986 2.652096 2.113530 3.045057 16 H 2.515514 2.647564 2.773603 2.126903 2.439924 11 12 13 14 15 11 C 0.000000 12 H 1.076106 0.000000 13 H 1.074540 1.809309 0.000000 14 C 2.407760 3.374517 2.677794 0.000000 15 H 2.697363 3.737516 2.522587 1.074840 0.000000 16 H 3.371522 4.244673 3.731348 1.075801 1.797692 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 1.378522 -0.127886 -0.293190 2 1 0 1.688585 -0.208239 -1.320960 3 6 0 0.855741 -1.264153 0.293090 4 1 0 1.107446 -2.214350 -0.141405 5 1 0 0.721688 -1.279063 1.358201 6 6 0 1.108330 1.141024 0.212614 7 1 0 1.091757 1.253222 1.281008 8 1 0 1.530133 1.987831 -0.299943 9 6 0 -1.400004 0.085092 0.295910 10 1 0 -1.746263 0.062048 1.313857 11 6 0 -1.039071 -1.119437 -0.289319 12 1 0 -1.428545 -2.033990 0.122879 13 1 0 -0.883003 -1.139614 -1.352274 14 6 0 -0.912169 1.283780 -0.213461 15 1 0 -0.857579 1.381878 -1.282422 16 1 0 -1.172315 2.199755 0.287201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833705 4.0432566 2.4843896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.9008187632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.616527176 A.U. after 14 cycles Convg = 0.7417D-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 -0.013728701 -0.006460727 -0.005541923 2 1 -0.001140385 0.000098672 -0.001946842 3 6 0.005586065 -0.001567417 0.003376533 4 1 0.002082535 0.001619123 0.000110986 5 1 0.001376385 0.000663356 0.001613535 6 6 0.011393575 -0.004786315 -0.007670267 7 1 -0.002092296 0.001217635 0.008113271 8 1 -0.001638050 -0.000874715 0.004274303 9 6 -0.009548301 0.003053964 -0.000814351 10 1 -0.000829097 0.000166510 0.000985339 11 6 0.004159839 0.003234487 -0.001647035 12 1 0.000323672 -0.001211347 0.000635839 13 1 0.002055206 0.000107685 -0.000099653 14 6 0.002722296 0.004722459 0.008108632 15 1 -0.000343120 -0.000596769 -0.007509621 16 1 -0.000379623 0.000613399 -0.001988745 ------------------------------------------------------------------- Cartesian Forces: Max 0.013728701 RMS 0.004388227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009669746 RMS 0.002804501 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07306 0.00205 0.01168 0.01550 0.01696 Eigenvalues --- 0.01799 0.01996 0.02135 0.02367 0.02883 Eigenvalues --- 0.02955 0.03184 0.03329 0.03836 0.04096 Eigenvalues --- 0.05920 0.06722 0.06934 0.07314 0.07964 Eigenvalues --- 0.09719 0.10321 0.11274 0.12138 0.12458 Eigenvalues --- 0.14637 0.14921 0.29468 0.33855 0.35123 Eigenvalues --- 0.38174 0.39103 0.39277 0.39687 0.39770 Eigenvalues --- 0.39947 0.40098 0.40245 0.40411 0.43079 Eigenvalues --- 0.49849 0.51920 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.43112 -0.26021 -0.24850 0.22831 0.22485 D1 D14 D47 D38 D34 1 -0.17432 -0.17425 -0.17093 -0.16972 -0.16856 RFO step: Lambda0=8.542723095D-05 Lambda=-9.26107114D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.07693675 RMS(Int)= 0.00363215 Iteration 2 RMS(Cart)= 0.00430531 RMS(Int)= 0.00103376 Iteration 3 RMS(Cart)= 0.00001631 RMS(Int)= 0.00103367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 0.00014 0.00000 0.00068 0.00068 2.03501 R2 2.61037 0.00967 0.00000 0.02352 0.02415 2.63452 R3 2.63139 -0.00804 0.00000 -0.00073 -0.00073 2.63066 R4 5.38244 -0.00018 0.00000 0.12297 0.12330 5.50573 R5 2.03092 0.00087 0.00000 0.00779 0.00855 2.03947 R6 2.02884 0.00067 0.00000 0.00334 0.00334 2.03219 R7 3.75597 -0.00147 0.00000 -0.01725 -0.01772 3.73825 R8 4.56657 0.00054 0.00000 0.07395 0.07456 4.64113 R9 4.56213 0.00098 0.00000 0.08482 0.08380 4.64593 R10 2.03032 0.00073 0.00000 0.00139 0.00139 2.03170 R11 2.03329 0.00019 0.00000 0.00292 0.00292 2.03621 R12 2.03235 0.00039 0.00000 0.00212 0.00212 2.03447 R13 2.62097 0.00720 0.00000 0.00555 0.00507 2.62604 R14 2.62821 -0.00324 0.00000 0.00613 0.00613 2.63434 R15 2.03355 -0.00015 0.00000 0.00132 0.00129 2.03483 R16 2.03059 0.00000 0.00000 0.00158 0.00158 2.03216 R17 2.03115 0.00023 0.00000 -0.00025 -0.00025 2.03091 R18 2.03297 0.00027 0.00000 0.00356 0.00356 2.03653 A1 2.04071 0.00223 0.00000 0.03054 0.02993 2.07064 A2 2.06088 0.00135 0.00000 0.01899 0.02167 2.08255 A3 2.07603 0.00346 0.00000 0.07584 0.07493 2.15096 A4 2.11997 -0.00470 0.00000 -0.05915 -0.06144 2.05853 A5 1.16422 0.00002 0.00000 -0.00864 -0.00948 1.15474 A6 1.23178 -0.00715 0.00000 -0.09525 -0.09576 1.13603 A7 2.05674 0.00223 0.00000 -0.00352 -0.00507 2.05167 A8 2.07115 0.00076 0.00000 0.00322 0.00277 2.07392 A9 1.74826 -0.00124 0.00000 0.03552 0.03553 1.78379 A10 2.20173 -0.00148 0.00000 0.02517 0.02340 2.22514 A11 2.00209 -0.00212 0.00000 -0.03969 -0.04019 1.96190 A12 1.48193 -0.00026 0.00000 0.07469 0.07377 1.55570 A13 1.74435 -0.00136 0.00000 -0.02442 -0.02505 1.71930 A14 1.51820 -0.00057 0.00000 -0.04304 -0.04156 1.47664 A15 2.04808 0.00550 0.00000 0.04966 0.04728 2.09536 A16 2.05791 0.00229 0.00000 0.04005 0.03766 2.09557 A17 1.97966 -0.00200 0.00000 -0.02131 -0.02409 1.95557 A18 2.10394 0.00258 0.00000 0.06491 0.06392 2.16785 A19 1.15264 0.00086 0.00000 -0.01445 -0.01474 1.13791 A20 1.20951 -0.00350 0.00000 -0.04731 -0.04599 1.16352 A21 2.05393 0.00011 0.00000 0.01387 0.01430 2.06823 A22 2.06923 -0.00064 0.00000 -0.01203 -0.01057 2.05867 A23 2.09751 0.00004 0.00000 -0.00830 -0.01038 2.08713 A24 1.75959 -0.00140 0.00000 0.05063 0.05077 1.81037 A25 1.72140 -0.00048 0.00000 -0.02207 -0.02309 1.69831 A26 2.21356 -0.00143 0.00000 0.03901 0.03863 2.25219 A27 1.48357 -0.00029 0.00000 0.07065 0.07075 1.55432 A28 1.49367 0.00020 0.00000 -0.03452 -0.03394 1.45973 A29 2.07404 0.00147 0.00000 -0.04150 -0.04285 2.03120 A30 2.06179 0.00111 0.00000 0.01635 0.01526 2.07705 A31 1.99932 -0.00220 0.00000 -0.02210 -0.02310 1.97621 A32 2.04960 0.00545 0.00000 0.04523 0.04464 2.09424 A33 2.06982 0.00012 0.00000 0.00730 0.00670 2.07652 A34 1.97949 -0.00153 0.00000 -0.02024 -0.02095 1.95855 D1 0.38422 -0.00055 0.00000 -0.01588 -0.01560 0.36862 D2 2.92990 0.00027 0.00000 -0.09923 -0.09912 2.83077 D3 -1.47988 -0.00186 0.00000 -0.10492 -0.10560 -1.58548 D4 -1.45123 -0.00108 0.00000 -0.13942 -0.13937 -1.59060 D5 -3.13452 -0.00346 0.00000 -0.03913 -0.03780 3.11087 D6 -0.58884 -0.00264 0.00000 -0.12248 -0.12132 -0.71016 D7 1.28457 -0.00477 0.00000 -0.12817 -0.12780 1.15677 D8 1.31322 -0.00399 0.00000 -0.16267 -0.16158 1.15164 D9 2.33657 0.00286 0.00000 0.06026 0.06015 2.39672 D10 -1.40093 0.00368 0.00000 -0.02310 -0.02338 -1.42431 D11 0.47247 0.00155 0.00000 -0.02879 -0.02985 0.44262 D12 0.50113 0.00233 0.00000 -0.06328 -0.06363 0.43750 D13 -2.82765 -0.00567 0.00000 -0.06839 -0.06872 -2.89637 D14 -0.36150 0.00220 0.00000 0.02549 0.02599 -0.33551 D15 0.69527 -0.00289 0.00000 -0.04701 -0.04791 0.64736 D16 -3.12176 0.00498 0.00000 0.04688 0.04680 -3.07496 D17 1.48023 -0.00635 0.00000 -0.11131 -0.11132 1.36891 D18 -2.33681 0.00152 0.00000 -0.01742 -0.01661 -2.35341 D19 3.02826 0.00182 0.00000 0.06659 0.06810 3.09636 D20 1.12323 0.00197 0.00000 0.07410 0.07506 1.19829 D21 -1.30469 -0.00106 0.00000 0.01841 0.01865 -1.28604 D22 1.12620 0.00011 0.00000 0.05465 0.05572 1.18192 D23 -0.77882 0.00026 0.00000 0.06216 0.06267 -0.71615 D24 3.07644 -0.00277 0.00000 0.00646 0.00626 3.08271 D25 -1.29939 -0.00041 0.00000 0.03339 0.03155 -1.26783 D26 3.07877 -0.00027 0.00000 0.04090 0.03851 3.11728 D27 0.65085 -0.00330 0.00000 -0.01479 -0.01791 0.63295 D28 -1.06320 0.00000 0.00000 0.05329 0.05565 -1.00756 D29 1.04805 0.00061 0.00000 0.07844 0.07918 1.12724 D30 1.06180 -0.00002 0.00000 0.06018 0.06141 1.12321 D31 -3.11013 0.00059 0.00000 0.08533 0.08494 -3.02519 D32 0.47407 0.00184 0.00000 -0.02228 -0.02333 0.45074 D33 0.49061 0.00309 0.00000 -0.03757 -0.03845 0.45215 D34 2.35357 0.00291 0.00000 0.05913 0.05758 2.41115 D35 -1.37571 0.00287 0.00000 -0.03276 -0.03348 -1.40919 D36 -1.50272 -0.00145 0.00000 -0.08840 -0.08839 -1.59112 D37 -1.48618 -0.00019 0.00000 -0.10369 -0.10352 -1.58970 D38 0.37678 -0.00037 0.00000 -0.00699 -0.00749 0.36929 D39 2.93069 -0.00041 0.00000 -0.09888 -0.09854 2.83214 D40 1.26125 -0.00298 0.00000 -0.10962 -0.10939 1.15186 D41 1.27779 -0.00172 0.00000 -0.12491 -0.12451 1.15327 D42 3.14075 -0.00190 0.00000 -0.02821 -0.02848 3.11227 D43 -0.58853 -0.00194 0.00000 -0.12010 -0.11954 -0.70806 D44 1.46755 -0.00585 0.00000 -0.09859 -0.09899 1.36857 D45 -2.32932 -0.00007 0.00000 -0.05531 -0.05548 -2.38480 D46 -2.81919 -0.00427 0.00000 -0.04204 -0.04185 -2.86104 D47 -0.33288 0.00151 0.00000 0.00125 0.00165 -0.33123 D48 0.70329 -0.00289 0.00000 -0.02615 -0.02628 0.67701 D49 -3.09358 0.00290 0.00000 0.01713 0.01723 -3.07636 Item Value Threshold Converged? Maximum Force 0.009670 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.396961 0.001800 NO RMS Displacement 0.077383 0.001200 NO Predicted change in Energy=-6.184914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162298 -0.347926 -2.907467 2 1 0 0.253958 -1.388289 -3.169989 3 6 0 1.278832 0.313590 -2.398210 4 1 0 2.248771 -0.111842 -2.605542 5 1 0 1.292684 1.388861 -2.405865 6 6 0 -1.094828 0.172793 -2.613546 7 1 0 -1.240561 1.237203 -2.572314 8 1 0 -1.982715 -0.344744 -2.937349 9 6 0 -0.169719 0.584494 -0.167232 10 1 0 -0.222801 1.621532 0.117012 11 6 0 1.076003 0.037347 -0.449926 12 1 0 1.928747 0.552922 -0.041906 13 1 0 1.187665 -1.032214 -0.451095 14 6 0 -1.317060 -0.008931 -0.691426 15 1 0 -1.391535 -1.079724 -0.744858 16 1 0 -2.272603 0.457779 -0.516709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.394129 2.131291 0.000000 4 H 2.121383 2.434584 1.079241 0.000000 5 H 2.132089 3.061927 1.075387 1.790554 0.000000 6 C 1.392085 2.136780 2.387562 3.355702 2.687408 7 H 2.143122 3.079612 2.688999 3.741185 2.543233 8 H 2.145223 2.479075 3.370721 4.250861 3.743808 9 C 2.913508 3.617724 2.673752 3.504188 2.792330 10 H 3.629674 4.482264 3.208107 4.065163 2.952243 11 C 2.650057 3.179141 1.978196 2.458521 2.387308 12 H 3.484726 4.044518 2.455980 2.667688 2.586827 13 H 2.748344 2.896720 2.368704 2.571901 3.113481 14 C 2.685937 3.242530 3.123425 4.048405 3.421094 15 H 2.761667 2.946883 3.435951 4.201282 4.007230 16 H 3.506227 4.102605 4.021632 5.013035 4.140905 6 7 8 9 10 6 C 0.000000 7 H 1.075131 0.000000 8 H 1.077514 1.785105 0.000000 9 C 2.647598 2.712407 3.438603 0.000000 10 H 3.211731 2.901037 4.036417 1.076596 0.000000 11 C 3.067915 3.363132 3.960937 1.389643 2.125547 12 H 3.987460 4.112873 4.948629 2.102442 2.407559 13 H 3.367196 3.942856 4.087222 2.129980 3.058517 14 C 1.943439 2.257531 2.366440 1.394032 2.123531 15 H 2.269103 2.954750 2.386778 2.143854 3.066846 16 H 2.421796 2.428606 2.566628 2.135489 2.440822 11 12 13 14 15 11 C 0.000000 12 H 1.076788 0.000000 13 H 1.075374 1.797024 0.000000 14 C 2.405663 3.357502 2.716342 0.000000 15 H 2.724624 3.766158 2.596310 1.074709 0.000000 16 H 3.375556 4.229164 3.768002 1.077686 1.786687 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 1.388035 0.373212 -0.261079 2 1 0 1.802748 0.467782 -1.250394 3 6 0 1.245391 -0.901736 0.284589 4 1 0 1.852635 -1.692433 -0.128708 5 1 0 1.113411 -0.999079 1.347399 6 6 0 0.581949 1.391372 0.240397 7 1 0 0.347320 1.425325 1.289064 8 1 0 0.619649 2.375098 -0.197667 9 6 0 -1.378298 -0.388287 0.244935 10 1 0 -1.798222 -0.526281 1.226608 11 6 0 -0.583216 -1.397788 -0.284082 12 1 0 -0.711079 -2.379281 0.139940 13 1 0 -0.397348 -1.414227 -1.343145 14 6 0 -1.242481 0.915153 -0.230377 15 1 0 -1.077443 1.090572 -1.277750 16 1 0 -1.819947 1.700967 0.228357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6589703 4.0905808 2.5009169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.8625005847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615803845 A.U. after 14 cycles Convg = 0.6128D-08 -V/T = 2.0015 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 -0.003613243 0.005448946 0.009541196 2 1 -0.000984729 0.001523059 -0.000096764 3 6 0.006618340 -0.001314906 -0.007228155 4 1 -0.000399920 0.000052842 0.003652118 5 1 -0.001836213 -0.000597257 0.002047417 6 6 -0.011635867 0.007169059 -0.005328552 7 1 0.004120767 0.000394493 -0.008368578 8 1 0.002187202 -0.001122295 -0.002877610 9 6 -0.006119246 -0.001998714 -0.008279663 10 1 0.000558724 -0.000778377 0.000231955 11 6 0.006730195 0.000040948 0.008565563 12 1 0.003079337 -0.001002580 -0.003011116 13 1 -0.000669687 0.000850625 -0.000861718 14 6 -0.001463372 -0.009529583 0.006024160 15 1 0.002315276 -0.000589977 0.007143202 16 1 0.001112436 0.001453717 -0.001153457 ------------------------------------------------------------------- Cartesian Forces: Max 0.011635867 RMS 0.004597812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014951187 RMS 0.004012571 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07179 -0.00468 0.01146 0.01568 0.01792 Eigenvalues --- 0.01942 0.02026 0.02372 0.02420 0.02879 Eigenvalues --- 0.02997 0.03170 0.03330 0.03928 0.03993 Eigenvalues --- 0.06088 0.06599 0.06784 0.07881 0.08355 Eigenvalues --- 0.09846 0.10343 0.11390 0.12181 0.13510 Eigenvalues --- 0.14618 0.16329 0.30091 0.33435 0.34952 Eigenvalues --- 0.38016 0.39094 0.39265 0.39690 0.39769 Eigenvalues --- 0.39936 0.40093 0.40245 0.40410 0.43680 Eigenvalues --- 0.50025 0.51879 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.43854 -0.25072 -0.24072 0.20989 0.20652 D14 D34 D9 D1 D47 1 -0.17889 -0.17863 -0.17244 -0.17170 -0.16782 RFO step: Lambda0=8.763493063D-04 Lambda=-9.82962477D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.09158099 RMS(Int)= 0.00504346 Iteration 2 RMS(Cart)= 0.00500156 RMS(Int)= 0.00200806 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00200804 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00200804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 -0.00153 0.00000 0.00150 0.00150 2.03652 R2 2.63452 0.00299 0.00000 -0.02243 -0.02245 2.61207 R3 2.63066 0.00372 0.00000 0.01449 0.01449 2.64515 R4 5.50573 0.00688 0.00000 -0.03298 -0.02956 5.47617 R5 2.03947 0.00053 0.00000 0.00200 0.00472 2.04419 R6 2.03219 -0.00064 0.00000 0.00167 0.00167 2.03386 R7 3.73825 0.00305 0.00000 0.11502 0.11097 3.84922 R8 4.64113 -0.00100 0.00000 0.07090 0.06979 4.71092 R9 4.64593 -0.00321 0.00000 0.04659 0.04542 4.69135 R10 2.03170 -0.00049 0.00000 0.00071 0.00071 2.03241 R11 2.03621 -0.00040 0.00000 -0.00133 -0.00133 2.03488 R12 2.03447 -0.00072 0.00000 0.00029 0.00029 2.03476 R13 2.62604 0.00202 0.00000 -0.00670 -0.00791 2.61814 R14 2.63434 -0.00245 0.00000 0.00701 0.00701 2.64135 R15 2.03483 0.00054 0.00000 0.00892 0.01146 2.04629 R16 2.03216 -0.00091 0.00000 0.00212 0.00212 2.03429 R17 2.03091 0.00007 0.00000 0.00165 0.00165 2.03256 R18 2.03653 -0.00054 0.00000 -0.00180 -0.00180 2.03473 A1 2.07064 -0.00452 0.00000 -0.03687 -0.03725 2.03339 A2 2.08255 -0.00392 0.00000 -0.02135 -0.02226 2.06029 A3 2.15096 -0.00389 0.00000 -0.00430 -0.00365 2.14731 A4 2.05853 0.01122 0.00000 0.09143 0.08842 2.14695 A5 1.15474 -0.00069 0.00000 0.05966 0.05625 1.21100 A6 1.13603 0.01495 0.00000 0.05595 0.05597 1.19200 A7 2.05167 0.00120 0.00000 0.00903 0.01042 2.06209 A8 2.07392 -0.00311 0.00000 0.02700 0.02715 2.10107 A9 1.78379 0.00306 0.00000 0.00995 0.00772 1.79151 A10 2.22514 0.00355 0.00000 0.00663 -0.00179 2.22335 A11 1.96190 0.00196 0.00000 0.01811 0.01396 1.97586 A12 1.55570 -0.00319 0.00000 0.02462 0.02726 1.58296 A13 1.71930 0.00056 0.00000 -0.05953 -0.06004 1.65927 A14 1.47664 -0.00011 0.00000 -0.11591 -0.11328 1.36336 A15 2.09536 -0.00749 0.00000 -0.03917 -0.04021 2.05515 A16 2.09557 -0.00213 0.00000 -0.02135 -0.02238 2.07319 A17 1.95557 0.00520 0.00000 0.02385 0.02258 1.97815 A18 2.16785 -0.00411 0.00000 0.01030 0.01023 2.17809 A19 1.13791 0.00167 0.00000 0.05031 0.04668 1.18458 A20 1.16352 0.00584 0.00000 -0.01889 -0.01627 1.14725 A21 2.06823 -0.00301 0.00000 -0.01577 -0.01523 2.05300 A22 2.05867 0.00102 0.00000 0.00679 0.00649 2.06516 A23 2.08713 0.00356 0.00000 0.02311 0.02190 2.10903 A24 1.81037 0.00023 0.00000 0.01655 0.01459 1.82495 A25 1.69831 0.00116 0.00000 -0.05583 -0.05678 1.64153 A26 2.25219 0.00112 0.00000 0.01655 0.00639 2.25858 A27 1.55432 -0.00212 0.00000 0.03507 0.03782 1.59213 A28 1.45973 0.00001 0.00000 -0.11626 -0.11390 1.34583 A29 2.03120 0.00257 0.00000 0.01905 0.02013 2.05132 A30 2.07705 -0.00267 0.00000 0.01274 0.01351 2.09056 A31 1.97621 0.00076 0.00000 0.00768 0.00489 1.98110 A32 2.09424 -0.00723 0.00000 -0.03351 -0.03392 2.06032 A33 2.07652 0.00109 0.00000 -0.00335 -0.00376 2.07276 A34 1.95855 0.00361 0.00000 0.01181 0.01132 1.96986 D1 0.36862 -0.00008 0.00000 -0.12707 -0.12749 0.24114 D2 2.83077 0.00076 0.00000 -0.03822 -0.03654 2.79424 D3 -1.58548 0.00217 0.00000 -0.09308 -0.09389 -1.67937 D4 -1.59060 0.00045 0.00000 -0.18011 -0.17941 -1.77002 D5 3.11087 0.00641 0.00000 -0.04349 -0.04396 3.06691 D6 -0.71016 0.00725 0.00000 0.04536 0.04699 -0.66317 D7 1.15677 0.00866 0.00000 -0.00951 -0.01037 1.14640 D8 1.15164 0.00694 0.00000 -0.09653 -0.09589 1.05575 D9 2.39672 -0.00386 0.00000 -0.10048 -0.10319 2.29354 D10 -1.42431 -0.00302 0.00000 -0.01162 -0.01223 -1.43654 D11 0.44262 -0.00161 0.00000 -0.06649 -0.06959 0.37303 D12 0.43750 -0.00333 0.00000 -0.15352 -0.15511 0.28238 D13 -2.89637 0.00794 0.00000 0.05106 0.05121 -2.84516 D14 -0.33551 0.00104 0.00000 -0.01237 -0.01179 -0.34730 D15 0.64736 0.00151 0.00000 -0.02971 -0.03054 0.61682 D16 -3.07496 -0.00539 0.00000 -0.09314 -0.09354 3.11468 D17 1.36891 0.00556 0.00000 0.02847 0.02851 1.39742 D18 -2.35341 -0.00134 0.00000 -0.03496 -0.03449 -2.38790 D19 3.09636 -0.00254 0.00000 0.10946 0.10883 -3.07799 D20 1.19829 -0.00081 0.00000 0.10338 0.10294 1.30123 D21 -1.28604 0.00296 0.00000 0.10473 0.10511 -1.18093 D22 1.18192 0.00243 0.00000 0.12127 0.12237 1.30429 D23 -0.71615 0.00416 0.00000 0.11520 0.11648 -0.59967 D24 3.08271 0.00793 0.00000 0.11655 0.11865 -3.08183 D25 -1.26783 0.00156 0.00000 0.11404 0.11270 -1.15514 D26 3.11728 0.00330 0.00000 0.10796 0.10681 -3.05910 D27 0.63295 0.00707 0.00000 0.10931 0.10897 0.74192 D28 -1.00756 0.00501 0.00000 0.17945 0.17873 -0.82882 D29 1.12724 0.00264 0.00000 0.17753 0.17671 1.30394 D30 1.12321 0.00284 0.00000 0.19065 0.18954 1.31274 D31 -3.02519 0.00047 0.00000 0.18874 0.18751 -2.83767 D32 0.45074 -0.00228 0.00000 -0.06836 -0.07135 0.37939 D33 0.45215 -0.00448 0.00000 -0.16754 -0.16973 0.28242 D34 2.41115 -0.00404 0.00000 -0.07818 -0.08057 2.33057 D35 -1.40919 -0.00272 0.00000 -0.01647 -0.01716 -1.42635 D36 -1.59112 0.00114 0.00000 -0.10298 -0.10375 -1.69487 D37 -1.58970 -0.00106 0.00000 -0.20216 -0.20214 -1.79184 D38 0.36929 -0.00061 0.00000 -0.11280 -0.11298 0.25631 D39 2.83214 0.00070 0.00000 -0.05109 -0.04957 2.78258 D40 1.15186 0.00568 0.00000 -0.06268 -0.06422 1.08764 D41 1.15327 0.00348 0.00000 -0.16187 -0.16261 0.99066 D42 3.11227 0.00393 0.00000 -0.07251 -0.07345 3.03882 D43 -0.70806 0.00524 0.00000 -0.01080 -0.01004 -0.71810 D44 1.36857 0.00688 0.00000 0.02947 0.02874 1.39731 D45 -2.38480 0.00358 0.00000 -0.01131 -0.01187 -2.39667 D46 -2.86104 0.00412 0.00000 0.03286 0.03309 -2.82795 D47 -0.33123 0.00082 0.00000 -0.00791 -0.00751 -0.33874 D48 0.67701 0.00052 0.00000 -0.00210 -0.00185 0.67516 D49 -3.07636 -0.00278 0.00000 -0.04287 -0.04245 -3.11881 Item Value Threshold Converged? Maximum Force 0.014951 0.000450 NO RMS Force 0.004013 0.000300 NO Maximum Displacement 0.330334 0.001800 NO RMS Displacement 0.091515 0.001200 NO Predicted change in Energy=-7.296912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114380 -0.311797 -2.889316 2 1 0 0.159615 -1.350776 -3.171921 3 6 0 1.288035 0.253393 -2.427033 4 1 0 2.211744 -0.286647 -2.586013 5 1 0 1.415631 1.322070 -2.429935 6 6 0 -1.145566 0.254446 -2.663015 7 1 0 -1.218804 1.327442 -2.658010 8 1 0 -2.013741 -0.230490 -3.076087 9 6 0 -0.188272 0.566902 -0.144518 10 1 0 -0.292583 1.593176 0.164143 11 6 0 1.090233 0.101249 -0.405455 12 1 0 1.922064 0.701188 -0.058044 13 1 0 1.287578 -0.956880 -0.389120 14 6 0 -1.308899 -0.086110 -0.665530 15 1 0 -1.298445 -1.161171 -0.697381 16 1 0 -2.285832 0.316854 -0.459183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077678 0.000000 3 C 1.382249 2.097987 0.000000 4 H 2.119331 2.384721 1.081739 0.000000 5 H 2.138647 3.045033 1.076271 1.801701 0.000000 6 C 1.399752 2.130545 2.445016 3.401506 2.784579 7 H 2.125555 3.055650 2.737000 3.791982 2.644295 8 H 2.137847 2.446978 3.399579 4.254181 3.819496 9 C 2.897866 3.600511 2.736355 3.528388 2.892389 10 H 3.621899 4.472209 3.317764 4.167583 3.117809 11 C 2.700456 3.260025 2.036922 2.482556 2.386379 12 H 3.508555 4.124683 2.492914 2.729535 2.503564 13 H 2.836108 3.028438 2.370200 2.475810 3.061851 14 C 2.649884 3.168266 3.156298 4.015396 3.538243 15 H 2.742643 2.878409 3.417977 4.080828 4.066256 16 H 3.473005 4.014991 4.080316 5.011568 4.312210 6 7 8 9 10 6 C 0.000000 7 H 1.075505 0.000000 8 H 1.076810 1.798295 0.000000 9 C 2.712354 2.821003 3.544329 0.000000 10 H 3.242313 2.982121 4.097222 1.076750 0.000000 11 C 3.181013 3.450972 4.108160 1.385459 2.112456 12 H 4.049173 4.125175 5.046500 2.116371 2.397847 13 H 3.543741 4.080189 4.318118 2.135387 3.050540 14 C 2.032880 2.444632 2.515638 1.397742 2.131022 15 H 2.427151 3.169165 2.652557 2.127059 3.056208 16 H 2.482131 2.644745 2.687341 2.135719 2.447565 11 12 13 14 15 11 C 0.000000 12 H 1.082849 0.000000 13 H 1.076498 1.805926 0.000000 14 C 2.420450 3.380532 2.752515 0.000000 15 H 2.717482 3.774759 2.612332 1.075584 0.000000 16 H 3.383370 4.244410 3.794281 1.076734 1.793385 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 1.402751 -0.115867 -0.266072 2 1 0 1.816862 -0.133137 -1.260860 3 6 0 0.883648 -1.306485 0.206762 4 1 0 1.120009 -2.215272 -0.330266 5 1 0 0.750604 -1.460738 1.263580 6 6 0 1.092856 1.127917 0.296310 7 1 0 0.949381 1.174268 1.361193 8 1 0 1.555950 2.010808 -0.110588 9 6 0 -1.435077 0.145546 0.259308 10 1 0 -1.873995 0.222008 1.239560 11 6 0 -1.103563 -1.119064 -0.199338 12 1 0 -1.516677 -1.968040 0.330888 13 1 0 -0.981900 -1.290002 -1.255192 14 6 0 -0.845922 1.285760 -0.294308 15 1 0 -0.676195 1.302411 -1.356286 16 1 0 -1.112194 2.250849 0.102002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513128 3.9677823 2.4256564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.4885070556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.617042600 A.U. after 14 cycles Convg = 0.6136D-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 -0.002880117 -0.004333306 -0.004758347 2 1 -0.002772965 0.000150452 0.001468984 3 6 0.003402057 0.006332627 -0.001987793 4 1 -0.003478687 0.002055238 0.001178128 5 1 -0.002542479 -0.001127752 0.000778517 6 6 0.010877584 -0.000084381 0.004628220 7 1 -0.000942692 -0.000392112 0.003390699 8 1 0.000410394 -0.001765706 0.003353785 9 6 -0.001651705 0.003188483 -0.008086628 10 1 -0.001107578 -0.000151484 -0.001918127 11 6 0.005222828 -0.003377674 0.008989629 12 1 -0.002137733 -0.003703822 -0.002505720 13 1 -0.001419889 0.001561566 -0.000955352 14 6 -0.001592918 0.000023610 -0.000005475 15 1 0.000205234 0.000613030 -0.003039228 16 1 0.000408666 0.001011230 -0.000531292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010877584 RMS 0.003398546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012033896 RMS 0.002883529 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07402 0.00312 0.01187 0.01573 0.01801 Eigenvalues --- 0.01949 0.02032 0.02366 0.02436 0.02883 Eigenvalues --- 0.03000 0.03159 0.03323 0.03878 0.03937 Eigenvalues --- 0.06073 0.06688 0.06781 0.07876 0.08353 Eigenvalues --- 0.09846 0.10737 0.11570 0.12162 0.13575 Eigenvalues --- 0.14647 0.16885 0.30635 0.33219 0.35132 Eigenvalues --- 0.37916 0.39087 0.39262 0.39693 0.39768 Eigenvalues --- 0.39965 0.40091 0.40247 0.40416 0.44197 Eigenvalues --- 0.50318 0.51949 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.44693 -0.26382 -0.25228 0.21277 0.21227 D1 D38 D34 D9 D14 1 -0.19191 -0.18614 -0.18343 -0.17959 -0.17544 RFO step: Lambda0=5.787226648D-04 Lambda=-4.23636633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03632269 RMS(Int)= 0.00095510 Iteration 2 RMS(Cart)= 0.00101150 RMS(Int)= 0.00043672 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00043672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03652 -0.00065 0.00000 -0.00233 -0.00233 2.03419 R2 2.61207 -0.00012 0.00000 0.01096 0.01121 2.62328 R3 2.64515 -0.00838 0.00000 -0.02252 -0.02252 2.62263 R4 5.47617 -0.00954 0.00000 -0.02849 -0.02803 5.44814 R5 2.04419 -0.00363 0.00000 -0.01025 -0.00989 2.03430 R6 2.03386 -0.00142 0.00000 -0.00364 -0.00364 2.03022 R7 3.84922 0.00129 0.00000 -0.02481 -0.02565 3.82357 R8 4.71092 -0.00014 0.00000 -0.06177 -0.06147 4.64946 R9 4.69135 0.00098 0.00000 -0.02583 -0.02611 4.66524 R10 2.03241 -0.00031 0.00000 -0.00128 -0.00128 2.03113 R11 2.03488 -0.00082 0.00000 -0.00168 -0.00168 2.03320 R12 2.03476 -0.00059 0.00000 -0.00201 -0.00201 2.03276 R13 2.61814 0.00266 0.00000 0.00912 0.00858 2.62672 R14 2.64135 0.00135 0.00000 -0.00850 -0.00850 2.63285 R15 2.04629 -0.00366 0.00000 -0.01162 -0.01131 2.03498 R16 2.03429 -0.00181 0.00000 -0.00294 -0.00294 2.03135 R17 2.03256 -0.00052 0.00000 -0.00139 -0.00139 2.03117 R18 2.03473 -0.00009 0.00000 -0.00050 -0.00050 2.03423 A1 2.03339 0.00348 0.00000 0.01966 0.01944 2.05283 A2 2.06029 0.00392 0.00000 0.01376 0.01333 2.07363 A3 2.14731 0.00228 0.00000 -0.00968 -0.00904 2.13826 A4 2.14695 -0.00892 0.00000 -0.04743 -0.04810 2.09885 A5 1.21100 0.00180 0.00000 -0.01793 -0.01862 1.19238 A6 1.19200 -0.01203 0.00000 -0.03542 -0.03588 1.15612 A7 2.06209 -0.00001 0.00000 -0.00061 0.00003 2.06212 A8 2.10107 0.00074 0.00000 -0.01256 -0.01265 2.08842 A9 1.79151 -0.00247 0.00000 0.00011 -0.00013 1.79138 A10 2.22335 -0.00303 0.00000 0.01238 0.01059 2.23394 A11 1.97586 0.00037 0.00000 0.00685 0.00639 1.98225 A12 1.58296 0.00040 0.00000 -0.03125 -0.03108 1.55187 A13 1.65927 -0.00053 0.00000 0.01003 0.00976 1.66903 A14 1.36336 0.00112 0.00000 0.03438 0.03547 1.39883 A15 2.05515 0.00310 0.00000 0.01773 0.01740 2.07255 A16 2.07319 -0.00042 0.00000 0.00564 0.00531 2.07850 A17 1.97815 -0.00010 0.00000 0.00195 0.00157 1.97972 A18 2.17809 0.00084 0.00000 -0.01898 -0.01933 2.15875 A19 1.18458 0.00169 0.00000 0.00392 0.00339 1.18797 A20 1.14725 -0.00343 0.00000 0.02329 0.02420 1.17145 A21 2.05300 0.00021 0.00000 0.00898 0.00925 2.06225 A22 2.06516 -0.00028 0.00000 -0.00237 -0.00234 2.06282 A23 2.10903 -0.00043 0.00000 0.00107 0.00047 2.10950 A24 1.82495 -0.00357 0.00000 -0.02903 -0.02902 1.79593 A25 1.64153 0.00050 0.00000 0.02033 0.01997 1.66150 A26 2.25858 -0.00441 0.00000 -0.02316 -0.02408 2.23450 A27 1.59213 -0.00012 0.00000 -0.04873 -0.04808 1.54405 A28 1.34583 0.00156 0.00000 0.04311 0.04345 1.38928 A29 2.05132 0.00199 0.00000 0.03550 0.03516 2.08649 A30 2.09056 0.00118 0.00000 -0.01282 -0.01280 2.07776 A31 1.98110 -0.00170 0.00000 -0.00675 -0.00659 1.97451 A32 2.06032 0.00230 0.00000 0.01256 0.01222 2.07254 A33 2.07276 -0.00113 0.00000 0.00429 0.00394 2.07670 A34 1.96986 0.00020 0.00000 0.01092 0.01051 1.98037 D1 0.24114 -0.00084 0.00000 0.05310 0.05313 0.29426 D2 2.79424 0.00132 0.00000 0.04373 0.04398 2.83822 D3 -1.67937 -0.00067 0.00000 0.05133 0.05102 -1.62835 D4 -1.77002 0.00143 0.00000 0.09130 0.09203 -1.67799 D5 3.06691 -0.00547 0.00000 0.00589 0.00592 3.07283 D6 -0.66317 -0.00331 0.00000 -0.00349 -0.00323 -0.66640 D7 1.14640 -0.00530 0.00000 0.00411 0.00381 1.15021 D8 1.05575 -0.00320 0.00000 0.04408 0.04482 1.10057 D9 2.29354 0.00182 0.00000 0.03238 0.03247 2.32600 D10 -1.43654 0.00398 0.00000 0.02301 0.02332 -1.41323 D11 0.37303 0.00199 0.00000 0.03061 0.03036 0.40338 D12 0.28238 0.00409 0.00000 0.07058 0.07137 0.35375 D13 -2.84516 -0.00446 0.00000 -0.03107 -0.03101 -2.87617 D14 -0.34730 -0.00032 0.00000 0.01051 0.01069 -0.33661 D15 0.61682 0.00035 0.00000 0.01605 0.01590 0.63272 D16 3.11468 0.00449 0.00000 0.05763 0.05760 -3.11091 D17 1.39742 -0.00163 0.00000 -0.00354 -0.00362 1.39380 D18 -2.38790 0.00251 0.00000 0.03804 0.03808 -2.34983 D19 -3.07799 0.00299 0.00000 -0.01319 -0.01336 -3.09135 D20 1.30123 0.00188 0.00000 -0.03019 -0.03026 1.27097 D21 -1.18093 0.00045 0.00000 0.00198 0.00190 -1.17903 D22 1.30429 -0.00181 0.00000 -0.02857 -0.02824 1.27605 D23 -0.59967 -0.00292 0.00000 -0.04557 -0.04515 -0.64482 D24 -3.08183 -0.00435 0.00000 -0.01341 -0.01298 -3.09482 D25 -1.15514 0.00072 0.00000 -0.01414 -0.01445 -1.16959 D26 -3.05910 -0.00038 0.00000 -0.03114 -0.03135 -3.09045 D27 0.74192 -0.00181 0.00000 0.00103 0.00081 0.74273 D28 -0.82882 -0.00226 0.00000 -0.06026 -0.05971 -0.88853 D29 1.30394 -0.00171 0.00000 -0.07391 -0.07368 1.23026 D30 1.31274 -0.00226 0.00000 -0.07024 -0.06992 1.24282 D31 -2.83767 -0.00171 0.00000 -0.08389 -0.08389 -2.92157 D32 0.37939 0.00145 0.00000 0.02513 0.02463 0.40402 D33 0.28242 0.00300 0.00000 0.05996 0.05901 0.34142 D34 2.33057 0.00072 0.00000 -0.00112 -0.00215 2.32842 D35 -1.42635 0.00268 0.00000 0.02437 0.02391 -1.40244 D36 -1.69487 -0.00010 0.00000 0.04692 0.04708 -1.64778 D37 -1.79184 0.00144 0.00000 0.08175 0.08146 -1.71038 D38 0.25631 -0.00084 0.00000 0.02067 0.02031 0.27662 D39 2.78258 0.00112 0.00000 0.04617 0.04637 2.82895 D40 1.08764 -0.00167 0.00000 0.07021 0.07034 1.15798 D41 0.99066 -0.00012 0.00000 0.10504 0.10472 1.09538 D42 3.03882 -0.00240 0.00000 0.04396 0.04356 3.08238 D43 -0.71810 -0.00044 0.00000 0.06945 0.06963 -0.64848 D44 1.39731 -0.00202 0.00000 -0.00388 -0.00407 1.39323 D45 -2.39667 0.00024 0.00000 0.04451 0.04444 -2.35223 D46 -2.82795 -0.00226 0.00000 -0.01667 -0.01674 -2.84470 D47 -0.33874 0.00001 0.00000 0.03171 0.03177 -0.30697 D48 0.67516 -0.00078 0.00000 -0.04240 -0.04232 0.63284 D49 -3.11881 0.00149 0.00000 0.00599 0.00619 -3.11262 Item Value Threshold Converged? Maximum Force 0.012034 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.148431 0.001800 NO RMS Displacement 0.036531 0.001200 NO Predicted change in Energy=-2.071315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129212 -0.321375 -2.899642 2 1 0 0.180155 -1.364065 -3.162202 3 6 0 1.284951 0.278226 -2.418201 4 1 0 2.223634 -0.221962 -2.584199 5 1 0 1.364434 1.349599 -2.410516 6 6 0 -1.111759 0.243003 -2.639726 7 1 0 -1.199116 1.314133 -2.622356 8 1 0 -1.997124 -0.252685 -2.997541 9 6 0 -0.191136 0.577725 -0.179187 10 1 0 -0.288954 1.611998 0.099771 11 6 0 1.085054 0.079693 -0.414565 12 1 0 1.942826 0.634791 -0.074366 13 1 0 1.239952 -0.984000 -0.406185 14 6 0 -1.317045 -0.081463 -0.667992 15 1 0 -1.318643 -1.156112 -0.688543 16 1 0 -2.289302 0.345345 -0.490972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076446 0.000000 3 C 1.388179 2.114529 0.000000 4 H 2.120375 2.411285 1.076508 0.000000 5 H 2.134754 3.054754 1.074345 1.799498 0.000000 6 C 1.387835 2.127131 2.407183 3.368103 2.721879 7 H 2.125142 3.060484 2.699143 3.751834 2.572533 8 H 2.129696 2.450066 3.374836 4.241061 3.769879 9 C 2.883033 3.578657 2.698466 3.500671 2.827441 10 H 3.592948 4.440437 3.255197 4.108552 3.017299 11 C 2.692600 3.233077 2.023346 2.468738 2.382129 12 H 3.490793 4.078868 2.460386 2.666860 2.510595 13 H 2.808939 2.977121 2.375593 2.508400 3.078721 14 C 2.670107 3.179269 3.156420 4.028398 3.503521 15 H 2.771647 2.899764 3.439149 4.124788 4.054959 16 H 3.477846 4.019424 4.061281 5.006998 4.247702 6 7 8 9 10 6 C 0.000000 7 H 1.074827 0.000000 8 H 1.075923 1.797915 0.000000 9 C 2.648365 2.743610 3.448810 0.000000 10 H 3.171120 2.885671 3.998529 1.075689 0.000000 11 C 3.131134 3.408169 4.035104 1.390001 2.121414 12 H 4.008124 4.101897 4.985556 2.137297 2.442559 13 H 3.467677 4.017696 4.210535 2.130382 3.054955 14 C 2.008770 2.404399 2.432822 1.393244 2.124674 15 H 2.409863 3.139432 2.570601 2.130001 3.056817 16 H 2.452392 2.582606 2.593433 2.133895 2.440242 11 12 13 14 15 11 C 0.000000 12 H 1.076866 0.000000 13 H 1.074944 1.795722 0.000000 14 C 2.420801 3.390010 2.724215 0.000000 15 H 2.716623 3.771171 2.579876 1.074847 0.000000 16 H 3.385660 4.262422 3.772265 1.076469 1.798773 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 1.403851 0.197039 -0.273479 2 1 0 1.793789 0.268277 -1.274283 3 6 0 1.141030 -1.071216 0.226016 4 1 0 1.582772 -1.915774 -0.274439 5 1 0 1.024257 -1.211936 1.284685 6 6 0 0.792427 1.309814 0.286859 7 1 0 0.626913 1.328920 1.348693 8 1 0 0.987507 2.280929 -0.133247 9 6 0 -1.402685 -0.171787 0.273515 10 1 0 -1.818507 -0.200799 1.265158 11 6 0 -0.814534 -1.328260 -0.225233 12 1 0 -1.006255 -2.271931 0.256815 13 1 0 -0.658777 -1.419340 -1.284926 14 6 0 -1.118586 1.072629 -0.284917 15 1 0 -0.970608 1.140861 -1.347340 16 1 0 -1.570114 1.951480 0.142316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891627 4.0323440 2.4689406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6841755394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.618830047 A.U. after 14 cycles Convg = 0.9800D-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 0.004494530 -0.000729169 0.002159335 2 1 -0.001603823 0.000411421 0.000150569 3 6 0.001320734 0.001140328 -0.003345765 4 1 0.000487756 0.000678786 0.000964051 5 1 -0.001286788 -0.000035294 0.000010134 6 6 -0.006152580 -0.001402917 0.000337171 7 1 0.000110454 -0.000363061 0.001120752 8 1 0.000061628 -0.000205886 -0.001102142 9 6 0.002910234 -0.000352176 0.001645964 10 1 -0.000210420 0.000471229 -0.001385482 11 6 -0.001060316 -0.003486133 0.001874555 12 1 -0.001523699 0.000766231 0.000337659 13 1 -0.001038484 0.000110003 -0.000123694 14 6 0.002549402 0.002192218 -0.000982686 15 1 0.000446027 0.000312105 -0.001784715 16 1 0.000495345 0.000492316 0.000124296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152580 RMS 0.001701377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004612375 RMS 0.001163515 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07106 -0.00321 0.01383 0.01562 0.01823 Eigenvalues --- 0.01916 0.02014 0.02367 0.02386 0.02801 Eigenvalues --- 0.03025 0.03099 0.03485 0.03932 0.03968 Eigenvalues --- 0.06123 0.06674 0.06924 0.07907 0.09514 Eigenvalues --- 0.10093 0.10640 0.12044 0.12212 0.13665 Eigenvalues --- 0.14716 0.16887 0.30694 0.33604 0.35192 Eigenvalues --- 0.38042 0.39094 0.39274 0.39695 0.39773 Eigenvalues --- 0.39959 0.40092 0.40249 0.40417 0.44318 Eigenvalues --- 0.51009 0.52008 Eigenvectors required to have negative eigenvalues: R7 D5 D42 R9 D34 1 0.45025 -0.25698 -0.25458 0.21572 -0.20075 D38 R8 D1 D14 D9 1 -0.19464 0.19269 -0.18147 -0.17932 -0.17917 RFO step: Lambda0=1.200826778D-04 Lambda=-5.47392395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.09812593 RMS(Int)= 0.00609870 Iteration 2 RMS(Cart)= 0.00632755 RMS(Int)= 0.00206615 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00206605 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00206605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 -0.00051 0.00000 0.00041 0.00041 2.03460 R2 2.62328 0.00128 0.00000 -0.00440 -0.00443 2.61885 R3 2.62263 0.00461 0.00000 0.02433 0.02433 2.64695 R4 5.44814 -0.00176 0.00000 -0.05531 -0.05303 5.39511 R5 2.03430 0.00036 0.00000 -0.00371 -0.00138 2.03293 R6 2.03022 -0.00013 0.00000 0.00085 0.00085 2.03107 R7 3.82357 0.00067 0.00000 -0.03177 -0.03692 3.78665 R8 4.64946 0.00122 0.00000 -0.03974 -0.04082 4.60864 R9 4.66524 -0.00027 0.00000 -0.11314 -0.11284 4.55240 R10 2.03113 -0.00035 0.00000 -0.00205 -0.00205 2.02908 R11 2.03320 0.00041 0.00000 0.00278 0.00278 2.03598 R12 2.03276 0.00011 0.00000 -0.00035 -0.00035 2.03241 R13 2.62672 -0.00333 0.00000 -0.01799 -0.01737 2.60936 R14 2.63285 -0.00331 0.00000 -0.01176 -0.01176 2.62109 R15 2.03498 -0.00131 0.00000 -0.00772 -0.00548 2.02951 R16 2.03135 -0.00026 0.00000 -0.00181 -0.00181 2.02954 R17 2.03117 -0.00028 0.00000 -0.00231 -0.00231 2.02885 R18 2.03423 -0.00023 0.00000 -0.00099 -0.00099 2.03324 A1 2.05283 0.00071 0.00000 0.01369 0.01454 2.06737 A2 2.07363 -0.00246 0.00000 -0.05798 -0.05844 2.01519 A3 2.13826 0.00025 0.00000 -0.02998 -0.02991 2.10835 A4 2.09885 0.00187 0.00000 0.04767 0.04704 2.14588 A5 1.19238 -0.00078 0.00000 -0.02919 -0.03337 1.15901 A6 1.15612 0.00195 0.00000 0.08427 0.08807 1.24418 A7 2.06212 0.00108 0.00000 0.04736 0.04720 2.10932 A8 2.08842 -0.00033 0.00000 -0.02530 -0.02459 2.06383 A9 1.79138 -0.00019 0.00000 -0.03429 -0.03597 1.75541 A10 2.23394 -0.00072 0.00000 -0.02490 -0.03127 2.20267 A11 1.98225 -0.00037 0.00000 0.00573 0.00498 1.98724 A12 1.55187 -0.00047 0.00000 -0.10720 -0.10487 1.44701 A13 1.66903 0.00012 0.00000 0.03489 0.03331 1.70234 A14 1.39883 0.00034 0.00000 0.08766 0.08974 1.48857 A15 2.07255 0.00060 0.00000 0.00669 0.00669 2.07924 A16 2.07850 -0.00098 0.00000 -0.02202 -0.02202 2.05648 A17 1.97972 0.00035 0.00000 0.01216 0.01216 1.99188 A18 2.15875 0.00029 0.00000 -0.03652 -0.03582 2.12293 A19 1.18797 0.00116 0.00000 -0.01754 -0.02157 1.16640 A20 1.17145 -0.00331 0.00000 -0.01154 -0.00907 1.16239 A21 2.06225 0.00081 0.00000 0.02420 0.02497 2.08721 A22 2.06282 0.00040 0.00000 0.00067 0.00009 2.06292 A23 2.10950 -0.00167 0.00000 -0.03919 -0.04081 2.06869 A24 1.79593 -0.00090 0.00000 -0.04447 -0.04667 1.74926 A25 1.66150 -0.00003 0.00000 0.03781 0.03530 1.69680 A26 2.23450 -0.00062 0.00000 -0.01771 -0.02921 2.20529 A27 1.54405 0.00060 0.00000 -0.07037 -0.06998 1.47407 A28 1.38928 0.00036 0.00000 0.09593 0.10076 1.49004 A29 2.08649 -0.00135 0.00000 -0.01105 -0.00951 2.07697 A30 2.07776 0.00052 0.00000 -0.01545 -0.01421 2.06355 A31 1.97451 0.00097 0.00000 0.03569 0.03373 2.00824 A32 2.07254 0.00097 0.00000 0.01881 0.01817 2.09071 A33 2.07670 -0.00093 0.00000 0.00366 0.00302 2.07972 A34 1.98037 0.00046 0.00000 0.01206 0.01132 1.99169 D1 0.29426 -0.00018 0.00000 0.05489 0.05396 0.34823 D2 2.83822 0.00038 0.00000 0.10700 0.10809 2.94631 D3 -1.62835 0.00028 0.00000 0.11770 0.11682 -1.51154 D4 -1.67799 0.00005 0.00000 0.19425 0.19336 -1.48463 D5 3.07283 -0.00034 0.00000 0.05272 0.05141 3.12424 D6 -0.66640 0.00022 0.00000 0.10483 0.10554 -0.56086 D7 1.15021 0.00012 0.00000 0.11553 0.11427 1.26447 D8 1.10057 -0.00012 0.00000 0.19208 0.19081 1.29138 D9 2.32600 -0.00033 0.00000 0.00680 0.00327 2.32927 D10 -1.41323 0.00023 0.00000 0.05891 0.05739 -1.35583 D11 0.40338 0.00013 0.00000 0.06961 0.06612 0.46951 D12 0.35375 -0.00010 0.00000 0.14616 0.14266 0.49642 D13 -2.87617 0.00010 0.00000 0.00145 0.00055 -2.87562 D14 -0.33661 0.00016 0.00000 -0.00008 -0.00098 -0.33759 D15 0.63272 -0.00040 0.00000 -0.01138 -0.01117 0.62154 D16 -3.11091 -0.00034 0.00000 -0.01291 -0.01270 -3.12361 D17 1.39380 -0.00153 0.00000 -0.01052 -0.00982 1.38398 D18 -2.34983 -0.00147 0.00000 -0.01205 -0.01135 -2.36118 D19 -3.09135 0.00098 0.00000 -0.09968 -0.10044 3.09139 D20 1.27097 -0.00061 0.00000 -0.12601 -0.12633 1.14463 D21 -1.17903 -0.00044 0.00000 -0.09759 -0.09706 -1.27610 D22 1.27605 0.00059 0.00000 -0.10633 -0.10756 1.16849 D23 -0.64482 -0.00099 0.00000 -0.13266 -0.13346 -0.77827 D24 -3.09482 -0.00082 0.00000 -0.10424 -0.10419 3.08418 D25 -1.16959 -0.00105 0.00000 -0.11911 -0.11881 -1.28839 D26 -3.09045 -0.00263 0.00000 -0.14543 -0.14470 3.04803 D27 0.74273 -0.00246 0.00000 -0.11702 -0.11543 0.62730 D28 -0.88853 -0.00090 0.00000 -0.16987 -0.16894 -1.05747 D29 1.23026 -0.00058 0.00000 -0.18489 -0.18479 1.04547 D30 1.24282 -0.00126 0.00000 -0.19402 -0.19386 1.04896 D31 -2.92157 -0.00094 0.00000 -0.20904 -0.20972 -3.13129 D32 0.40402 0.00048 0.00000 0.06893 0.06514 0.46915 D33 0.34142 0.00143 0.00000 0.16995 0.16889 0.51031 D34 2.32842 0.00030 0.00000 0.02839 0.02702 2.35544 D35 -1.40244 0.00088 0.00000 0.05703 0.05658 -1.34585 D36 -1.64778 -0.00017 0.00000 0.12198 0.12032 -1.52746 D37 -1.71038 0.00079 0.00000 0.22300 0.22407 -1.48631 D38 0.27662 -0.00035 0.00000 0.08144 0.08220 0.35882 D39 2.82895 0.00023 0.00000 0.11008 0.11177 2.94071 D40 1.15798 -0.00158 0.00000 0.07459 0.07191 1.22989 D41 1.09538 -0.00062 0.00000 0.17561 0.17566 1.27104 D42 3.08238 -0.00176 0.00000 0.03405 0.03379 3.11618 D43 -0.64848 -0.00118 0.00000 0.06269 0.06336 -0.58512 D44 1.39323 -0.00077 0.00000 -0.01323 -0.01447 1.37876 D45 -2.35223 0.00027 0.00000 0.05197 0.05093 -2.30129 D46 -2.84470 -0.00180 0.00000 -0.05989 -0.05938 -2.90408 D47 -0.30697 -0.00075 0.00000 0.00531 0.00603 -0.30094 D48 0.63284 -0.00046 0.00000 -0.01688 -0.01646 0.61638 D49 -3.11262 0.00058 0.00000 0.04832 0.04895 -3.06367 Item Value Threshold Converged? Maximum Force 0.004612 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.329789 0.001800 NO RMS Displacement 0.099922 0.001200 NO Predicted change in Energy=-4.090329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140729 -0.308329 -2.860305 2 1 0 0.220916 -1.358097 -3.085601 3 6 0 1.262078 0.352293 -2.384185 4 1 0 2.246975 -0.053283 -2.535129 5 1 0 1.236942 1.425601 -2.333542 6 6 0 -1.162431 0.169132 -2.671133 7 1 0 -1.338989 1.228095 -2.689756 8 1 0 -1.975544 -0.419840 -3.061947 9 6 0 -0.122467 0.592173 -0.163887 10 1 0 -0.157782 1.638982 0.080351 11 6 0 1.094670 -0.007486 -0.420063 12 1 0 1.991712 0.460274 -0.059610 13 1 0 1.131240 -1.079410 -0.475604 14 6 0 -1.272207 -0.004138 -0.660214 15 1 0 -1.340505 -1.074587 -0.706483 16 1 0 -2.218197 0.491470 -0.529313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076661 0.000000 3 C 1.385834 2.121658 0.000000 4 H 2.146406 2.471936 1.075778 0.000000 5 H 2.117941 3.057265 1.074796 1.802193 0.000000 6 C 1.400707 2.101871 2.448292 3.419359 2.729409 7 H 2.139918 3.046044 2.761512 3.811164 2.607933 8 H 2.128780 2.388582 3.396726 4.271015 3.775751 9 C 2.854968 3.529572 2.627590 3.413745 2.692582 10 H 3.539574 4.375973 3.121780 3.935397 2.796009 11 C 2.637289 3.113308 2.003807 2.409026 2.394866 12 H 3.443948 3.949533 2.438785 2.541081 2.583079 13 H 2.694898 2.778208 2.389471 2.557233 3.120606 14 C 2.632360 3.153589 3.085728 3.987776 3.337665 15 H 2.723995 2.859828 3.409414 4.154156 3.942270 16 H 3.411413 3.988080 3.946167 4.925223 4.008221 6 7 8 9 10 6 C 0.000000 7 H 1.073742 0.000000 8 H 1.077393 1.805386 0.000000 9 C 2.747139 2.874775 3.585640 0.000000 10 H 3.277262 3.039337 4.173373 1.075504 0.000000 11 C 3.192650 3.549769 4.071339 1.380811 2.128358 12 H 4.105293 4.312862 5.052499 2.120854 2.455456 13 H 3.411764 4.040925 4.095889 2.112615 3.059464 14 C 2.021353 2.375267 2.536890 1.387022 2.119015 15 H 2.332037 3.039032 2.525901 2.134506 3.062906 16 H 2.409552 2.446046 2.702518 2.129733 2.435936 11 12 13 14 15 11 C 0.000000 12 H 1.073969 0.000000 13 H 1.073985 1.812206 0.000000 14 C 2.379032 3.351055 2.639479 0.000000 15 H 2.674101 3.725306 2.482509 1.073623 0.000000 16 H 3.352012 4.236145 3.699903 1.075946 1.803959 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 1.194596 -0.699244 -0.267275 2 1 0 1.497343 -0.900384 -1.280728 3 6 0 0.221309 -1.504150 0.303139 4 1 0 0.004608 -2.477725 -0.099964 5 1 0 0.050762 -1.423903 1.361279 6 6 0 1.498300 0.582599 0.208777 7 1 0 1.454248 0.772054 1.264754 8 1 0 2.259051 1.143848 -0.307976 9 6 0 -1.246248 0.675330 0.283787 10 1 0 -1.584143 0.843212 1.290937 11 6 0 -1.438755 -0.559682 -0.303007 12 1 0 -2.191258 -1.214014 0.095739 13 1 0 -1.268649 -0.652314 -1.359381 14 6 0 -0.251156 1.500040 -0.219674 15 1 0 -0.046585 1.506866 -1.273605 16 1 0 -0.043650 2.433008 0.274465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6164080 4.0638814 2.4943129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.4114673732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615780119 A.U. after 15 cycles Convg = 0.4885D-08 -V/T = 2.0015 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 -0.010758798 -0.003741936 -0.009280934 2 1 0.003640971 0.000155970 -0.001438497 3 6 -0.001172468 0.001944921 0.003454394 4 1 -0.001761366 -0.001575922 -0.003458310 5 1 0.001236857 -0.000195764 -0.000709096 6 6 0.021938023 0.005080603 -0.000570205 7 1 0.000346773 0.000659516 -0.001518445 8 1 -0.000570351 -0.000213651 0.005752462 9 6 -0.011349183 -0.000356049 -0.003414158 10 1 0.001553141 -0.000688799 0.001574564 11 6 0.005907146 0.002669921 -0.000156741 12 1 0.002308392 -0.001189677 0.000256785 13 1 0.002359665 0.000356759 0.001343626 14 6 -0.013055689 -0.001016069 -0.000948511 15 1 -0.000053749 -0.000097751 0.005569830 16 1 -0.000569363 -0.001792071 0.003543236 ------------------------------------------------------------------- Cartesian Forces: Max 0.021938023 RMS 0.005069319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017823591 RMS 0.004280342 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07076 -0.00071 0.00591 0.01419 0.01677 Eigenvalues --- 0.01851 0.01949 0.02129 0.02389 0.02754 Eigenvalues --- 0.03006 0.03296 0.03492 0.03901 0.04808 Eigenvalues --- 0.06098 0.06746 0.06993 0.07966 0.09304 Eigenvalues --- 0.10431 0.10680 0.12167 0.13207 0.14568 Eigenvalues --- 0.16550 0.18439 0.31179 0.34743 0.35287 Eigenvalues --- 0.38438 0.39107 0.39285 0.39696 0.39811 Eigenvalues --- 0.39962 0.40097 0.40249 0.40420 0.45274 Eigenvalues --- 0.52002 0.53255 Eigenvectors required to have negative eigenvalues: R7 D5 D42 R9 D34 1 0.44690 -0.25651 -0.24745 0.22848 -0.20339 R8 D38 D9 D1 D14 1 0.19429 -0.19074 -0.18165 -0.17798 -0.17616 RFO step: Lambda0=1.366663131D-04 Lambda=-6.87534709D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06030190 RMS(Int)= 0.00362879 Iteration 2 RMS(Cart)= 0.00376633 RMS(Int)= 0.00188953 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00188950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03460 0.00042 0.00000 0.00286 0.00286 2.03745 R2 2.61885 -0.00481 0.00000 -0.01500 -0.01498 2.60387 R3 2.64695 -0.01782 0.00000 -0.02850 -0.02850 2.61846 R4 5.39511 0.00594 0.00000 -0.08805 -0.08751 5.30759 R5 2.03293 -0.00250 0.00000 -0.00491 -0.00536 2.02756 R6 2.03107 -0.00026 0.00000 -0.00015 -0.00015 2.03092 R7 3.78665 0.00128 0.00000 0.08002 0.07810 3.86475 R8 4.60864 -0.00170 0.00000 0.04663 0.04524 4.65387 R9 4.55240 0.00282 0.00000 -0.03216 -0.03007 4.52233 R10 2.02908 0.00062 0.00000 -0.00046 -0.00046 2.02862 R11 2.03598 -0.00154 0.00000 -0.00382 -0.00382 2.03216 R12 2.03241 -0.00036 0.00000 -0.00057 -0.00057 2.03183 R13 2.60936 0.01241 0.00000 0.00024 0.00062 2.60997 R14 2.62109 0.00967 0.00000 0.00258 0.00258 2.62368 R15 2.02951 0.00261 0.00000 0.00416 0.00489 2.03440 R16 2.02954 -0.00035 0.00000 -0.00328 -0.00328 2.02626 R17 2.02885 -0.00014 0.00000 -0.00215 -0.00215 2.02670 R18 2.03324 0.00011 0.00000 -0.00220 -0.00220 2.03104 A1 2.06737 0.00051 0.00000 0.03347 0.03296 2.10033 A2 2.01519 0.00922 0.00000 0.00587 0.00584 2.02103 A3 2.10835 0.00025 0.00000 0.02580 0.02391 2.13226 A4 2.14588 -0.01061 0.00000 -0.02607 -0.02618 2.11970 A5 1.15901 0.00337 0.00000 0.04231 0.04170 1.20071 A6 1.24418 -0.01164 0.00000 -0.04836 -0.04714 1.19704 A7 2.10932 -0.00302 0.00000 0.09519 0.09051 2.19984 A8 2.06383 0.00024 0.00000 -0.01366 -0.02342 2.04042 A9 1.75541 -0.00055 0.00000 -0.04459 -0.04317 1.71224 A10 2.20267 0.00046 0.00000 -0.04630 -0.04478 2.15789 A11 1.98724 0.00213 0.00000 0.02338 0.01461 2.00185 A12 1.44701 0.00183 0.00000 -0.07036 -0.06711 1.37990 A13 1.70234 0.00011 0.00000 -0.10104 -0.10338 1.59895 A14 1.48857 -0.00018 0.00000 -0.08006 -0.08188 1.40670 A15 2.07924 -0.00190 0.00000 0.01297 0.01084 2.09008 A16 2.05648 0.00400 0.00000 0.02407 0.02193 2.07841 A17 1.99188 -0.00060 0.00000 0.02651 0.02411 2.01599 A18 2.12293 -0.00169 0.00000 -0.05420 -0.05455 2.06839 A19 1.16640 -0.00369 0.00000 0.01866 0.01847 1.18487 A20 1.16239 0.01419 0.00000 0.10556 0.10513 1.26752 A21 2.08721 -0.00399 0.00000 0.01381 0.01403 2.10124 A22 2.06292 -0.00399 0.00000 -0.03775 -0.03684 2.02607 A23 2.06869 0.00981 0.00000 0.05320 0.04841 2.11710 A24 1.74926 0.00217 0.00000 -0.01879 -0.01893 1.73034 A25 1.69680 0.00113 0.00000 -0.00979 -0.01019 1.68661 A26 2.20529 0.00130 0.00000 -0.01423 -0.01639 2.18891 A27 1.47407 -0.00113 0.00000 -0.03531 -0.03416 1.43991 A28 1.49004 -0.00025 0.00000 0.01840 0.01911 1.50915 A29 2.07697 0.00220 0.00000 0.00294 0.00269 2.07966 A30 2.06355 -0.00067 0.00000 -0.01634 -0.01660 2.04695 A31 2.00824 -0.00195 0.00000 0.03836 0.03791 2.04615 A32 2.09071 -0.00377 0.00000 -0.00378 -0.00513 2.08557 A33 2.07972 0.00035 0.00000 0.00614 0.00479 2.08451 A34 1.99169 0.00061 0.00000 0.04487 0.04338 2.03507 D1 0.34823 -0.00027 0.00000 -0.11147 -0.11433 0.23390 D2 2.94631 -0.00091 0.00000 0.10830 0.10760 3.05390 D3 -1.51154 -0.00103 0.00000 -0.04270 -0.04260 -1.55414 D4 -1.48463 -0.00060 0.00000 -0.05677 -0.05597 -1.54059 D5 3.12424 -0.00110 0.00000 -0.06694 -0.06941 3.05483 D6 -0.56086 -0.00174 0.00000 0.15283 0.15251 -0.40835 D7 1.26447 -0.00186 0.00000 0.00183 0.00232 1.26679 D8 1.29138 -0.00142 0.00000 -0.01224 -0.01105 1.28034 D9 2.32927 0.00124 0.00000 -0.07257 -0.07494 2.25433 D10 -1.35583 0.00060 0.00000 0.14720 0.14699 -1.20884 D11 0.46951 0.00048 0.00000 -0.00379 -0.00321 0.46630 D12 0.49642 0.00092 0.00000 -0.01787 -0.01657 0.47984 D13 -2.87562 -0.00181 0.00000 -0.07288 -0.07369 -2.94931 D14 -0.33759 0.00062 0.00000 0.04692 0.04673 -0.29086 D15 0.62154 0.00052 0.00000 -0.12178 -0.12233 0.49921 D16 -3.12361 0.00295 0.00000 -0.00198 -0.00191 -3.12552 D17 1.38398 0.00350 0.00000 -0.08322 -0.08279 1.30118 D18 -2.36118 0.00593 0.00000 0.03659 0.03763 -2.32354 D19 3.09139 -0.00232 0.00000 0.07731 0.07826 -3.11353 D20 1.14463 0.00391 0.00000 0.03984 0.04189 1.18652 D21 -1.27610 0.00039 0.00000 0.09767 0.09557 -1.18052 D22 1.16849 -0.00446 0.00000 0.02375 0.02316 1.19164 D23 -0.77827 0.00176 0.00000 -0.01371 -0.01321 -0.79149 D24 3.08418 -0.00176 0.00000 0.04412 0.04047 3.12465 D25 -1.28839 0.00249 0.00000 0.05543 0.05617 -1.23223 D26 3.04803 0.00872 0.00000 0.01796 0.01980 3.06783 D27 0.62730 0.00520 0.00000 0.07579 0.07348 0.70078 D28 -1.05747 0.00150 0.00000 0.01560 0.01565 -1.04182 D29 1.04547 0.00167 0.00000 -0.00904 -0.00887 1.03660 D30 1.04896 0.00164 0.00000 -0.04043 -0.04052 1.00844 D31 -3.13129 0.00181 0.00000 -0.06507 -0.06503 3.08687 D32 0.46915 -0.00106 0.00000 0.00108 0.00052 0.46968 D33 0.51031 -0.00345 0.00000 0.02989 0.02854 0.53885 D34 2.35544 -0.00207 0.00000 -0.03037 -0.03085 2.32460 D35 -1.34585 -0.00348 0.00000 0.02909 0.02838 -1.31747 D36 -1.52746 0.00165 0.00000 0.05939 0.05917 -1.46829 D37 -1.48631 -0.00074 0.00000 0.08820 0.08719 -1.39912 D38 0.35882 0.00064 0.00000 0.02793 0.02780 0.38663 D39 2.94071 -0.00076 0.00000 0.08739 0.08703 3.02774 D40 1.22989 0.00604 0.00000 0.13474 0.13633 1.36622 D41 1.27104 0.00366 0.00000 0.16355 0.16434 1.43539 D42 3.11618 0.00504 0.00000 0.10329 0.10496 -3.06205 D43 -0.58512 0.00363 0.00000 0.16275 0.16419 -0.42093 D44 1.37876 0.00152 0.00000 -0.07071 -0.07036 1.30840 D45 -2.30129 -0.00404 0.00000 0.03953 0.04022 -2.26107 D46 -2.90408 0.00604 0.00000 -0.08345 -0.08441 -2.98849 D47 -0.30094 0.00047 0.00000 0.02679 0.02617 -0.27477 D48 0.61638 0.00176 0.00000 -0.16882 -0.16872 0.44766 D49 -3.06367 -0.00380 0.00000 -0.05858 -0.05814 -3.12181 Item Value Threshold Converged? Maximum Force 0.017824 0.000450 NO RMS Force 0.004280 0.000300 NO Maximum Displacement 0.285444 0.001800 NO RMS Displacement 0.059776 0.001200 NO Predicted change in Energy=-3.580048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166534 -0.323619 -2.878119 2 1 0 0.211530 -1.373500 -3.119325 3 6 0 1.293813 0.339992 -2.445123 4 1 0 2.301383 -0.024601 -2.500583 5 1 0 1.207691 1.401355 -2.299829 6 6 0 -1.101921 0.193038 -2.668238 7 1 0 -1.239905 1.255471 -2.600464 8 1 0 -1.956259 -0.364099 -3.009024 9 6 0 -0.144073 0.593000 -0.241474 10 1 0 -0.208037 1.652623 -0.070699 11 6 0 1.082424 -0.009783 -0.441236 12 1 0 1.971750 0.478838 -0.081623 13 1 0 1.100224 -1.080287 -0.499762 14 6 0 -1.326052 -0.039636 -0.602476 15 1 0 -1.359091 -1.110634 -0.648196 16 1 0 -2.262872 0.464693 -0.450250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078173 0.000000 3 C 1.377906 2.135871 0.000000 4 H 2.188499 2.563173 1.072941 0.000000 5 H 2.096177 3.060021 1.074717 1.808263 0.000000 6 C 1.385627 2.093484 2.410585 3.414375 2.632501 7 H 2.132766 3.047520 2.698511 3.766867 2.470301 8 H 2.127210 2.393818 3.372936 4.301312 3.691931 9 C 2.808658 3.503656 2.643406 3.386039 2.591819 10 H 3.453612 4.315968 3.101039 3.874869 2.652629 11 C 2.622164 3.128953 2.045138 2.393114 2.336957 12 H 3.423906 3.969530 2.462723 2.492685 2.520965 13 H 2.664752 2.781702 2.416423 2.561356 3.067628 14 C 2.736240 3.236956 3.225393 4.094060 3.373027 15 H 2.814157 2.939801 3.517267 4.243805 3.953018 16 H 3.523918 4.077449 4.079838 5.027495 4.042658 6 7 8 9 10 6 C 0.000000 7 H 1.073498 0.000000 8 H 1.075374 1.817441 0.000000 9 C 2.639436 2.684129 3.443746 0.000000 10 H 3.110727 2.760832 3.969533 1.075201 0.000000 11 C 3.126025 3.414139 3.994079 1.381139 2.136862 12 H 4.027370 4.154810 4.970862 2.124921 2.475755 13 H 3.342617 3.917260 4.018881 2.101161 3.060137 14 C 2.090872 2.382579 2.508767 1.388389 2.096779 15 H 2.417905 3.069856 2.547044 2.131681 3.048609 16 H 2.518149 2.509027 2.707071 2.132923 2.403660 11 12 13 14 15 11 C 0.000000 12 H 1.076556 0.000000 13 H 1.072251 1.834467 0.000000 14 C 2.414051 3.378698 2.642030 0.000000 15 H 2.686206 3.733889 2.463977 1.072483 0.000000 16 H 3.378788 4.250659 3.701328 1.074780 1.826926 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 1.283281 0.534746 -0.292162 2 1 0 1.608191 0.701864 -1.306539 3 6 0 1.404064 -0.712537 0.280831 4 1 0 1.980786 -1.531122 -0.104540 5 1 0 1.140918 -0.798247 1.319304 6 6 0 0.430811 1.492334 0.233464 7 1 0 0.209151 1.489315 1.283824 8 1 0 0.355057 2.448354 -0.253071 9 6 0 -1.234407 -0.554024 0.311479 10 1 0 -1.508549 -0.671244 1.344514 11 6 0 -0.403653 -1.472725 -0.299569 12 1 0 -0.320842 -2.462518 0.115673 13 1 0 -0.248450 -1.368970 -1.355443 14 6 0 -1.447225 0.703229 -0.237745 15 1 0 -1.328096 0.845028 -1.294117 16 1 0 -2.085391 1.401398 0.272604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894863 4.0500909 2.4953734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.3058986691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.612084396 A.U. after 14 cycles Convg = 0.6241D-08 -V/T = 2.0015 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 -0.008952608 -0.010004726 -0.016206231 2 1 0.005286096 0.001824090 -0.001141714 3 6 -0.003540560 0.007544220 0.025058546 4 1 -0.002454603 -0.003740509 -0.010625659 5 1 0.005544651 0.001092069 -0.009007312 6 6 0.002276316 0.001029830 0.002208254 7 1 -0.000871856 -0.000296312 -0.005704693 8 1 -0.000183299 0.001678749 0.000055716 9 6 -0.016855178 -0.004884248 0.015811462 10 1 0.004916706 0.000319493 0.003770110 11 6 -0.002001426 0.006905997 -0.002224457 12 1 0.000300536 -0.003349086 -0.001249920 13 1 0.005128248 -0.000704897 0.004535218 14 6 0.014325318 0.004918985 -0.009091408 15 1 -0.002490481 -0.000224214 0.004532045 16 1 -0.000427860 -0.002109440 -0.000719958 ------------------------------------------------------------------- Cartesian Forces: Max 0.025058546 RMS 0.007250757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010542922 RMS 0.002732570 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07062 0.00541 0.01297 0.01568 0.01816 Eigenvalues --- 0.01865 0.01995 0.02313 0.02406 0.02779 Eigenvalues --- 0.03015 0.03372 0.03677 0.03954 0.05265 Eigenvalues --- 0.06155 0.06843 0.07167 0.08050 0.09599 Eigenvalues --- 0.10695 0.10811 0.12218 0.13263 0.14579 Eigenvalues --- 0.16672 0.19184 0.31434 0.35031 0.35503 Eigenvalues --- 0.38600 0.39114 0.39302 0.39698 0.39827 Eigenvalues --- 0.39968 0.40101 0.40250 0.40425 0.45471 Eigenvalues --- 0.52240 0.54694 Eigenvectors required to have negative eigenvalues: R7 D5 D42 R9 D34 1 0.43754 -0.25808 -0.25603 0.23632 -0.20187 D38 R8 D14 D9 D1 1 -0.19303 0.18927 -0.18068 -0.18059 -0.17685 RFO step: Lambda0=1.830960725D-04 Lambda=-9.89313952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03773783 RMS(Int)= 0.00223495 Iteration 2 RMS(Cart)= 0.00203218 RMS(Int)= 0.00120176 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00120175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03745 -0.00130 0.00000 -0.00340 -0.00340 2.03405 R2 2.60387 0.00640 0.00000 0.01361 0.01351 2.61738 R3 2.61846 -0.00074 0.00000 0.00535 0.00535 2.62381 R4 5.30759 0.01054 0.00000 0.08196 0.08229 5.38988 R5 2.02756 -0.00157 0.00000 0.00121 0.00103 2.02860 R6 2.03092 -0.00058 0.00000 -0.00157 -0.00157 2.02936 R7 3.86475 0.00152 0.00000 -0.01727 -0.01880 3.84595 R8 4.65387 -0.00035 0.00000 -0.01321 -0.01433 4.63954 R9 4.52233 0.00289 0.00000 0.07926 0.08093 4.60326 R10 2.02862 -0.00054 0.00000 0.00140 0.00140 2.03002 R11 2.03216 -0.00074 0.00000 0.00057 0.00057 2.03274 R12 2.03183 0.00062 0.00000 0.00053 0.00053 2.03237 R13 2.60997 0.00077 0.00000 0.01032 0.01068 2.62066 R14 2.62368 -0.00952 0.00000 0.00083 0.00083 2.62450 R15 2.03440 -0.00142 0.00000 -0.00184 -0.00122 2.03318 R16 2.02626 0.00054 0.00000 0.00344 0.00344 2.02970 R17 2.02670 0.00011 0.00000 0.00272 0.00272 2.02942 R18 2.03104 -0.00072 0.00000 0.00135 0.00135 2.03238 A1 2.10033 -0.00147 0.00000 -0.02891 -0.02862 2.07171 A2 2.02103 0.00152 0.00000 0.03641 0.03600 2.05703 A3 2.13226 0.00011 0.00000 -0.00169 -0.00271 2.12954 A4 2.11970 0.00032 0.00000 -0.01588 -0.01623 2.10348 A5 1.20071 -0.00295 0.00000 -0.01742 -0.01792 1.18279 A6 1.19704 0.00409 0.00000 -0.00940 -0.00879 1.18825 A7 2.19984 -0.00633 0.00000 -0.08600 -0.08868 2.11116 A8 2.04042 0.00252 0.00000 0.03653 0.03102 2.07143 A9 1.71224 0.00239 0.00000 0.03361 0.03427 1.74651 A10 2.15789 0.00211 0.00000 0.03437 0.03530 2.19318 A11 2.00185 0.00180 0.00000 0.00320 -0.00222 1.99962 A12 1.37990 0.00272 0.00000 0.07390 0.07646 1.45636 A13 1.59895 0.00329 0.00000 0.06975 0.06754 1.66650 A14 1.40670 0.00255 0.00000 0.04299 0.04167 1.44836 A15 2.09008 -0.00114 0.00000 -0.01327 -0.01403 2.07604 A16 2.07841 0.00135 0.00000 0.00467 0.00390 2.08232 A17 2.01599 -0.00152 0.00000 -0.02335 -0.02425 1.99175 A18 2.06839 -0.00001 0.00000 0.03360 0.03400 2.10239 A19 1.18487 0.00033 0.00000 -0.00438 -0.00472 1.18015 A20 1.26752 -0.00378 0.00000 -0.06325 -0.06297 1.20455 A21 2.10124 -0.00104 0.00000 -0.02698 -0.02665 2.07459 A22 2.02607 0.00411 0.00000 0.03201 0.03223 2.05831 A23 2.11710 -0.00363 0.00000 -0.01729 -0.01899 2.09811 A24 1.73034 0.00034 0.00000 0.01841 0.01837 1.74870 A25 1.68661 0.00115 0.00000 0.00425 0.00340 1.69000 A26 2.18891 -0.00007 0.00000 0.01376 0.01054 2.19945 A27 1.43991 0.00128 0.00000 0.03233 0.03282 1.47273 A28 1.50915 -0.00134 0.00000 -0.03842 -0.03681 1.47234 A29 2.07966 0.00126 0.00000 0.01541 0.01552 2.09518 A30 2.04695 0.00107 0.00000 0.01645 0.01655 2.06350 A31 2.04615 -0.00281 0.00000 -0.04436 -0.04471 2.00144 A32 2.08557 -0.00008 0.00000 -0.00763 -0.00921 2.07636 A33 2.08451 0.00197 0.00000 0.00114 -0.00044 2.08406 A34 2.03507 -0.00261 0.00000 -0.03448 -0.03630 1.99877 D1 0.23390 0.00256 0.00000 0.06447 0.06203 0.29593 D2 3.05390 -0.00459 0.00000 -0.10897 -0.10930 2.94461 D3 -1.55414 0.00090 0.00000 -0.00474 -0.00435 -1.55849 D4 -1.54059 0.00191 0.00000 -0.00450 -0.00410 -1.54470 D5 3.05483 0.00422 0.00000 0.03998 0.03804 3.09287 D6 -0.40835 -0.00293 0.00000 -0.13346 -0.13328 -0.54163 D7 1.26679 0.00256 0.00000 -0.02922 -0.02834 1.23845 D8 1.28034 0.00357 0.00000 -0.02899 -0.02809 1.25224 D9 2.25433 0.00154 0.00000 0.05872 0.05592 2.31026 D10 -1.20884 -0.00561 0.00000 -0.11472 -0.11540 -1.32425 D11 0.46630 -0.00011 0.00000 -0.01049 -0.01046 0.45584 D12 0.47984 0.00089 0.00000 -0.01025 -0.01021 0.46963 D13 -2.94931 0.00395 0.00000 0.05897 0.05831 -2.89100 D14 -0.29086 0.00054 0.00000 -0.02047 -0.02087 -0.31172 D15 0.49921 0.00287 0.00000 0.09328 0.09320 0.59242 D16 -3.12552 -0.00054 0.00000 0.01384 0.01403 -3.11149 D17 1.30118 0.00271 0.00000 0.07131 0.07165 1.37283 D18 -2.32354 -0.00070 0.00000 -0.00813 -0.00753 -2.33107 D19 -3.11353 -0.00375 0.00000 -0.05047 -0.05035 3.11930 D20 1.18652 -0.00268 0.00000 -0.01053 -0.01005 1.17648 D21 -1.18052 -0.00079 0.00000 -0.04738 -0.04808 -1.22861 D22 1.19164 -0.00046 0.00000 -0.00728 -0.00744 1.18420 D23 -0.79149 0.00061 0.00000 0.03266 0.03286 -0.75862 D24 3.12465 0.00250 0.00000 -0.00419 -0.00517 3.11948 D25 -1.23223 0.00024 0.00000 -0.01145 -0.01130 -1.24352 D26 3.06783 0.00130 0.00000 0.02849 0.02901 3.09684 D27 0.70078 0.00320 0.00000 -0.00836 -0.00902 0.69176 D28 -1.04182 -0.00065 0.00000 0.02249 0.02293 -1.01890 D29 1.03660 0.00082 0.00000 0.04470 0.04534 1.08194 D30 1.00844 0.00274 0.00000 0.07536 0.07490 1.08334 D31 3.08687 0.00421 0.00000 0.09757 0.09731 -3.09901 D32 0.46968 0.00019 0.00000 -0.01338 -0.01373 0.45595 D33 0.53885 -0.00266 0.00000 -0.06347 -0.06361 0.47524 D34 2.32460 0.00018 0.00000 0.00572 0.00595 2.33055 D35 -1.31747 -0.00163 0.00000 -0.03325 -0.03323 -1.35070 D36 -1.46829 -0.00018 0.00000 -0.05657 -0.05695 -1.52524 D37 -1.39912 -0.00303 0.00000 -0.10665 -0.10683 -1.50595 D38 0.38663 -0.00019 0.00000 -0.03746 -0.03727 0.34936 D39 3.02774 -0.00200 0.00000 -0.07643 -0.07646 2.95129 D40 1.36622 -0.00163 0.00000 -0.09843 -0.09816 1.26806 D41 1.43539 -0.00447 0.00000 -0.14851 -0.14804 1.28735 D42 -3.06205 -0.00163 0.00000 -0.07932 -0.07848 -3.14053 D43 -0.42093 -0.00345 0.00000 -0.11830 -0.11767 -0.53860 D44 1.30840 0.00329 0.00000 0.07114 0.07076 1.37916 D45 -2.26107 0.00080 0.00000 -0.04376 -0.04362 -2.30469 D46 -2.98849 0.00126 0.00000 0.07965 0.07896 -2.90952 D47 -0.27477 -0.00122 0.00000 -0.03526 -0.03541 -0.31018 D48 0.44766 0.00344 0.00000 0.12925 0.12952 0.57718 D49 -3.12181 0.00096 0.00000 0.01435 0.01515 -3.10666 Item Value Threshold Converged? Maximum Force 0.010543 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.167331 0.001800 NO RMS Displacement 0.037595 0.001200 NO Predicted change in Energy=-6.135314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150627 -0.323156 -2.882368 2 1 0 0.226235 -1.369217 -3.124477 3 6 0 1.277606 0.335546 -2.419322 4 1 0 2.256424 -0.084933 -2.551565 5 1 0 1.257269 1.407157 -2.352429 6 6 0 -1.115160 0.200533 -2.655760 7 1 0 -1.242170 1.267176 -2.644382 8 1 0 -1.978458 -0.341279 -2.999619 9 6 0 -0.159269 0.588933 -0.197761 10 1 0 -0.211783 1.641273 0.017848 11 6 0 1.082221 0.012116 -0.419517 12 1 0 1.974122 0.502654 -0.070993 13 1 0 1.145219 -1.059461 -0.456674 14 6 0 -1.312908 -0.041868 -0.645024 15 1 0 -1.346500 -1.115164 -0.659659 16 1 0 -2.266337 0.432540 -0.494720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076371 0.000000 3 C 1.385057 2.123403 0.000000 4 H 2.144892 2.469672 1.073488 0.000000 5 H 2.121197 3.060611 1.073889 1.806736 0.000000 6 C 1.388458 2.117345 2.408206 3.385250 2.678874 7 H 2.127364 3.055695 2.695896 3.751929 2.520323 8 H 2.132388 2.435758 3.375913 4.266226 3.734409 9 C 2.852202 3.542404 2.657846 3.439485 2.705303 10 H 3.521587 4.373684 3.140541 3.959004 2.798417 11 C 2.654413 3.155566 2.035191 2.435939 2.390174 12 H 3.451221 3.985319 2.455140 2.564798 2.556747 13 H 2.723114 2.838600 2.411546 2.563796 3.112980 14 C 2.688264 3.206010 3.162488 4.046836 3.408917 15 H 2.794477 2.934854 3.476623 4.197826 4.000898 16 H 3.480468 4.046587 4.033985 4.995374 4.100825 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075678 1.804283 0.000000 9 C 2.665772 2.760188 3.467729 0.000000 10 H 3.168596 2.879082 4.019547 1.075483 0.000000 11 C 3.140823 3.453693 4.018653 1.386792 2.126002 12 H 4.039302 4.189435 4.991189 2.138895 2.466278 13 H 3.396009 3.987346 4.091420 2.118001 3.059507 14 C 2.034925 2.390822 2.465100 1.388826 2.117744 15 H 2.401874 3.102507 2.544343 2.127631 3.056884 16 H 2.459499 2.523208 2.637459 2.133631 2.438228 11 12 13 14 15 11 C 0.000000 12 H 1.075911 0.000000 13 H 1.074069 1.809981 0.000000 14 C 2.406327 3.380915 2.667089 0.000000 15 H 2.688329 3.740374 2.500595 1.073921 0.000000 16 H 3.375686 4.262154 3.723739 1.075492 1.807953 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 1.395645 0.114103 -0.288228 2 1 0 1.766088 0.137979 -1.298563 3 6 0 1.085842 -1.111448 0.277837 4 1 0 1.451394 -2.025606 -0.150022 5 1 0 0.893872 -1.157904 1.333406 6 6 0 0.871042 1.286834 0.238373 7 1 0 0.713205 1.355695 1.298719 8 1 0 1.102056 2.225474 -0.233508 9 6 0 -1.384928 -0.132132 0.297296 10 1 0 -1.725819 -0.173999 1.316464 11 6 0 -0.863641 -1.279274 -0.281941 12 1 0 -1.087815 -2.244271 0.137715 13 1 0 -0.692440 -1.280254 -1.342278 14 6 0 -1.098839 1.115203 -0.242284 15 1 0 -0.967989 1.204824 -1.304429 16 1 0 -1.483287 1.998354 0.236178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900322 4.0520672 2.4899665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.1062478084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.618434830 A.U. after 14 cycles Convg = 0.6522D-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 -0.000321659 -0.001349183 -0.005477002 2 1 0.001086977 0.000620900 -0.000565026 3 6 -0.002192901 -0.000860287 0.005887972 4 1 0.000222555 -0.000901562 -0.003405069 5 1 0.001591715 0.000023612 -0.002359845 6 6 -0.000501653 0.000071010 0.002310139 7 1 -0.000172073 -0.000123895 -0.001397083 8 1 0.000195132 0.000106412 -0.000345139 9 6 -0.001326162 -0.002348036 0.005305296 10 1 0.001029016 -0.000126059 0.001646396 11 6 -0.002042772 0.003161803 -0.000243049 12 1 -0.000751592 -0.000038547 0.000236151 13 1 0.001620122 0.000230356 0.001195636 14 6 0.002205603 0.001960049 -0.004622952 15 1 -0.000644891 0.000033743 0.001222164 16 1 0.000002584 -0.000460316 0.000611412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005887972 RMS 0.002005617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002986657 RMS 0.000689133 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07253 0.00516 0.01258 0.01573 0.01842 Eigenvalues --- 0.01866 0.01977 0.02294 0.02408 0.02776 Eigenvalues --- 0.02980 0.03341 0.03644 0.03959 0.05222 Eigenvalues --- 0.06138 0.06756 0.07124 0.07997 0.09697 Eigenvalues --- 0.10547 0.10750 0.12180 0.13249 0.14577 Eigenvalues --- 0.16731 0.19316 0.31405 0.35035 0.35330 Eigenvalues --- 0.38569 0.39110 0.39296 0.39698 0.39831 Eigenvalues --- 0.39964 0.40098 0.40250 0.40424 0.45446 Eigenvalues --- 0.52180 0.55079 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 D34 1 0.44534 -0.25825 -0.24785 0.24135 -0.20222 R8 D38 D14 D9 D1 1 0.19681 -0.19605 -0.17677 -0.17099 -0.17066 RFO step: Lambda0=4.185588426D-06 Lambda=-1.82354852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03018385 RMS(Int)= 0.00087940 Iteration 2 RMS(Cart)= 0.00094150 RMS(Int)= 0.00046248 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00046248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 -0.00040 0.00000 -0.00172 -0.00172 2.03232 R2 2.61738 0.00041 0.00000 0.01074 0.01099 2.62837 R3 2.62381 0.00055 0.00000 0.00423 0.00423 2.62803 R4 5.38988 0.00299 0.00000 0.06164 0.06177 5.45165 R5 2.02860 0.00013 0.00000 0.00630 0.00664 2.03524 R6 2.02936 -0.00015 0.00000 0.00062 0.00062 2.02998 R7 3.84595 0.00041 0.00000 -0.02827 -0.02906 3.81689 R8 4.63954 0.00036 0.00000 0.02913 0.02935 4.66889 R9 4.60326 0.00148 0.00000 0.05396 0.05387 4.65713 R10 2.03002 -0.00012 0.00000 -0.00010 -0.00010 2.02992 R11 2.03274 -0.00010 0.00000 0.00060 0.00060 2.03334 R12 2.03237 0.00016 0.00000 0.00124 0.00124 2.03361 R13 2.62066 -0.00140 0.00000 -0.00048 -0.00047 2.62018 R14 2.62450 -0.00110 0.00000 0.00104 0.00104 2.62554 R15 2.03318 -0.00074 0.00000 -0.00090 -0.00071 2.03247 R16 2.02970 -0.00018 0.00000 -0.00066 -0.00066 2.02904 R17 2.02942 -0.00003 0.00000 0.00044 0.00044 2.02985 R18 2.03238 -0.00012 0.00000 0.00097 0.00097 2.03335 A1 2.07171 -0.00009 0.00000 -0.00857 -0.00814 2.06357 A2 2.05703 0.00010 0.00000 0.00611 0.00607 2.06310 A3 2.12954 0.00005 0.00000 0.01131 0.01133 2.14088 A4 2.10348 0.00000 0.00000 0.00109 0.00065 2.10413 A5 1.18279 -0.00090 0.00000 -0.00392 -0.00464 1.17815 A6 1.18825 0.00089 0.00000 -0.00623 -0.00576 1.18249 A7 2.11116 -0.00117 0.00000 -0.01977 -0.02099 2.09017 A8 2.07143 0.00026 0.00000 -0.00434 -0.00533 2.06610 A9 1.74651 0.00084 0.00000 0.02760 0.02753 1.77404 A10 2.19318 0.00061 0.00000 0.02252 0.02124 2.21442 A11 1.99962 -0.00001 0.00000 -0.01659 -0.01837 1.98125 A12 1.45636 0.00099 0.00000 0.06653 0.06665 1.52301 A13 1.66650 0.00050 0.00000 0.01298 0.01256 1.67906 A14 1.44836 0.00035 0.00000 -0.00996 -0.00890 1.43946 A15 2.07604 -0.00016 0.00000 -0.00454 -0.00471 2.07133 A16 2.08232 -0.00036 0.00000 -0.00943 -0.00960 2.07272 A17 1.99175 -0.00002 0.00000 -0.00223 -0.00243 1.98932 A18 2.10239 0.00034 0.00000 0.03462 0.03442 2.13680 A19 1.18015 -0.00006 0.00000 -0.00637 -0.00684 1.17331 A20 1.20455 -0.00087 0.00000 -0.02498 -0.02394 1.18061 A21 2.07459 -0.00019 0.00000 -0.01363 -0.01312 2.06148 A22 2.05831 0.00051 0.00000 0.00237 0.00261 2.06091 A23 2.09811 -0.00051 0.00000 0.00655 0.00563 2.10373 A24 1.74870 0.00045 0.00000 0.03525 0.03514 1.78384 A25 1.69000 -0.00019 0.00000 -0.01267 -0.01341 1.67659 A26 2.19945 0.00030 0.00000 0.02879 0.02763 2.22708 A27 1.47273 0.00061 0.00000 0.05622 0.05648 1.52922 A28 1.47234 -0.00058 0.00000 -0.03489 -0.03420 1.43814 A29 2.09518 -0.00037 0.00000 -0.02924 -0.02965 2.06553 A30 2.06350 0.00056 0.00000 0.01409 0.01375 2.07725 A31 2.00144 -0.00046 0.00000 -0.01421 -0.01495 1.98648 A32 2.07636 0.00001 0.00000 -0.00273 -0.00312 2.07324 A33 2.08406 -0.00016 0.00000 -0.01068 -0.01107 2.07299 A34 1.99877 -0.00037 0.00000 -0.01139 -0.01185 1.98692 D1 0.29593 0.00085 0.00000 0.03013 0.02990 0.32582 D2 2.94461 -0.00123 0.00000 -0.06712 -0.06658 2.87803 D3 -1.55849 -0.00005 0.00000 -0.03665 -0.03687 -1.59536 D4 -1.54470 -0.00006 0.00000 -0.06878 -0.06867 -1.61336 D5 3.09287 0.00090 0.00000 0.02680 0.02647 3.11934 D6 -0.54163 -0.00117 0.00000 -0.07045 -0.07000 -0.61164 D7 1.23845 0.00000 0.00000 -0.03998 -0.04030 1.19815 D8 1.25224 0.00000 0.00000 -0.07211 -0.07209 1.18015 D9 2.31026 0.00056 0.00000 0.04324 0.04269 2.35295 D10 -1.32425 -0.00152 0.00000 -0.05401 -0.05378 -1.37803 D11 0.45584 -0.00034 0.00000 -0.02353 -0.02408 0.43177 D12 0.46963 -0.00035 0.00000 -0.05567 -0.05587 0.41376 D13 -2.89100 0.00097 0.00000 0.03330 0.03333 -2.85767 D14 -0.31172 -0.00007 0.00000 0.00136 0.00145 -0.31027 D15 0.59242 0.00095 0.00000 0.03942 0.03949 0.63191 D16 -3.11149 -0.00009 0.00000 0.00747 0.00761 -3.10388 D17 1.37283 0.00058 0.00000 0.02395 0.02375 1.39658 D18 -2.33107 -0.00046 0.00000 -0.00800 -0.00813 -2.33921 D19 3.11930 -0.00072 0.00000 0.01350 0.01335 3.13265 D20 1.17648 -0.00040 0.00000 0.03994 0.03978 1.21625 D21 -1.22861 -0.00060 0.00000 -0.00224 -0.00238 -1.23098 D22 1.18420 -0.00015 0.00000 0.02801 0.02785 1.21204 D23 -0.75862 0.00017 0.00000 0.05445 0.05427 -0.70435 D24 3.11948 -0.00003 0.00000 0.01227 0.01212 3.13160 D25 -1.24352 -0.00016 0.00000 0.01530 0.01533 -1.22819 D26 3.09684 0.00017 0.00000 0.04174 0.04176 3.13860 D27 0.69176 -0.00004 0.00000 -0.00043 -0.00040 0.69136 D28 -1.01890 -0.00017 0.00000 0.05139 0.05215 -0.96675 D29 1.08194 0.00048 0.00000 0.07119 0.07138 1.15332 D30 1.08334 0.00042 0.00000 0.05624 0.05653 1.13987 D31 -3.09901 0.00106 0.00000 0.07604 0.07576 -3.02325 D32 0.45595 -0.00021 0.00000 -0.02023 -0.02085 0.43510 D33 0.47524 -0.00055 0.00000 -0.04707 -0.04760 0.42764 D34 2.33055 0.00026 0.00000 0.03255 0.03175 2.36230 D35 -1.35070 -0.00043 0.00000 -0.03071 -0.03102 -1.38172 D36 -1.52524 -0.00061 0.00000 -0.06059 -0.06062 -1.58586 D37 -1.50595 -0.00095 0.00000 -0.08743 -0.08737 -1.59332 D38 0.34936 -0.00014 0.00000 -0.00781 -0.00802 0.34133 D39 2.95129 -0.00083 0.00000 -0.07107 -0.07079 2.88050 D40 1.26806 -0.00111 0.00000 -0.07539 -0.07550 1.19256 D41 1.28735 -0.00145 0.00000 -0.10223 -0.10224 1.18510 D42 -3.14053 -0.00064 0.00000 -0.02260 -0.02290 3.11976 D43 -0.53860 -0.00133 0.00000 -0.08587 -0.08566 -0.62426 D44 1.37916 0.00059 0.00000 0.00741 0.00704 1.38620 D45 -2.30469 -0.00056 0.00000 -0.04586 -0.04608 -2.35077 D46 -2.90952 0.00053 0.00000 0.03646 0.03647 -2.87305 D47 -0.31018 -0.00062 0.00000 -0.01680 -0.01665 -0.32683 D48 0.57718 0.00116 0.00000 0.05427 0.05441 0.63159 D49 -3.10666 0.00001 0.00000 0.00100 0.00129 -3.10537 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.126964 0.001800 NO RMS Displacement 0.030186 0.001200 NO Predicted change in Energy=-1.036654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140913 -0.327500 -2.893583 2 1 0 0.209917 -1.368609 -3.154240 3 6 0 1.280736 0.306934 -2.411063 4 1 0 2.249620 -0.130543 -2.583721 5 1 0 1.294131 1.380697 -2.382783 6 6 0 -1.120305 0.208804 -2.657496 7 1 0 -1.234859 1.276863 -2.659130 8 1 0 -1.984460 -0.324229 -3.013703 9 6 0 -0.168634 0.579028 -0.172377 10 1 0 -0.229227 1.622168 0.085035 11 6 0 1.084230 0.038575 -0.418827 12 1 0 1.947721 0.560001 -0.045625 13 1 0 1.196577 -1.029103 -0.436612 14 6 0 -1.313193 -0.042914 -0.655631 15 1 0 -1.347599 -1.116239 -0.679992 16 1 0 -2.268428 0.418916 -0.476673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075459 0.000000 3 C 1.390873 2.122830 0.000000 4 H 2.140432 2.453301 1.077002 0.000000 5 H 2.123385 3.054399 1.074219 1.799217 0.000000 6 C 1.390694 2.122376 2.415648 3.387771 2.697833 7 H 2.126428 3.054675 2.707493 3.758733 2.546162 8 H 2.128767 2.434291 3.379799 4.260261 3.748865 9 C 2.884887 3.581634 2.680751 3.487983 2.769160 10 H 3.579158 4.430632 3.200052 4.042145 2.910163 11 C 2.673625 3.197980 2.019811 2.464447 2.387984 12 H 3.487560 4.050060 2.470670 2.647626 2.561841 13 H 2.764666 2.911059 2.385484 2.554679 3.099070 14 C 2.683997 3.212535 3.151571 4.052017 3.436257 15 H 2.781684 2.934528 3.454009 4.187573 4.014091 16 H 3.493352 4.062857 4.043632 5.015407 4.153324 6 7 8 9 10 6 C 0.000000 7 H 1.074186 0.000000 8 H 1.075997 1.803085 0.000000 9 C 2.686739 2.794235 3.490878 0.000000 10 H 3.211401 2.942953 4.058506 1.076138 0.000000 11 C 3.146520 3.454053 4.035078 1.386541 2.118209 12 H 4.044502 4.180085 5.005336 2.120233 2.425773 13 H 3.439867 4.021063 4.154183 2.125961 3.055204 14 C 2.026828 2.400407 2.467840 1.389375 2.120393 15 H 2.391219 3.107513 2.545403 2.126397 3.055306 16 H 2.473524 2.562704 2.658838 2.127760 2.433448 11 12 13 14 15 11 C 0.000000 12 H 1.075538 0.000000 13 H 1.073720 1.800649 0.000000 14 C 2.410467 3.371821 2.705455 0.000000 15 H 2.704736 3.751178 2.557276 1.074153 0.000000 16 H 3.374658 4.240473 3.755612 1.076004 1.801656 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 1.414309 0.012217 -0.278553 2 1 0 1.810439 0.013398 -1.278399 3 6 0 0.989638 -1.198019 0.259509 4 1 0 1.326179 -2.123924 -0.175661 5 1 0 0.827817 -1.256597 1.319853 6 6 0 0.969244 1.217536 0.253567 7 1 0 0.822932 1.289556 1.315302 8 1 0 1.288300 2.136052 -0.207193 9 6 0 -1.416935 -0.017082 0.274415 10 1 0 -1.809157 -0.026337 1.276487 11 6 0 -0.962092 -1.212795 -0.260266 12 1 0 -1.296507 -2.132078 0.186799 13 1 0 -0.796948 -1.280490 -1.319049 14 6 0 -0.993659 1.197448 -0.251053 15 1 0 -0.838168 1.276442 -1.310952 16 1 0 -1.337914 2.108145 0.207101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929353 4.0187715 2.4652174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6104758530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619195594 A.U. after 14 cycles Convg = 0.2426D-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 0.000381343 0.000355765 0.000368456 2 1 0.000013508 -0.000352560 0.000104398 3 6 -0.001297110 0.001888576 0.000491645 4 1 -0.001446359 -0.000924926 0.000251946 5 1 0.000346215 0.000271737 -0.000223387 6 6 0.002174566 -0.000170594 -0.000459524 7 1 -0.000383771 -0.000017957 0.000588063 8 1 -0.000253942 0.000208025 0.000490687 9 6 -0.003210251 0.001112170 -0.002143605 10 1 -0.000016833 -0.000282488 0.000572374 11 6 0.002721107 -0.001209182 0.000992082 12 1 0.001326410 -0.000021825 -0.001347179 13 1 -0.000088989 -0.000350204 0.000562830 14 6 0.000107944 -0.000448032 0.000681334 15 1 -0.000129312 -0.000032370 0.000062862 16 1 -0.000244528 -0.000026135 -0.000992982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210251 RMS 0.000992289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003001988 RMS 0.000591461 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07513 0.00377 0.01242 0.01632 0.01814 Eigenvalues --- 0.01921 0.01995 0.02298 0.02482 0.02811 Eigenvalues --- 0.02883 0.03325 0.03579 0.03972 0.05305 Eigenvalues --- 0.06123 0.06730 0.07008 0.07932 0.09637 Eigenvalues --- 0.10512 0.10670 0.12146 0.13254 0.14574 Eigenvalues --- 0.16965 0.19307 0.31521 0.34760 0.35172 Eigenvalues --- 0.38531 0.39100 0.39286 0.39697 0.39832 Eigenvalues --- 0.39958 0.40095 0.40249 0.40421 0.45026 Eigenvalues --- 0.52084 0.55277 Eigenvectors required to have negative eigenvalues: R7 R9 D42 D5 R8 1 0.46076 0.26602 -0.24878 -0.23363 0.21797 D34 D38 D1 D47 D9 1 -0.19768 -0.19120 -0.17653 -0.16456 -0.16215 RFO step: Lambda0=2.702114665D-06 Lambda=-4.20475605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02211430 RMS(Int)= 0.00045747 Iteration 2 RMS(Cart)= 0.00044767 RMS(Int)= 0.00018417 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03232 0.00032 0.00000 0.00146 0.00146 2.03378 R2 2.62837 -0.00096 0.00000 -0.00621 -0.00628 2.62209 R3 2.62803 -0.00128 0.00000 -0.00631 -0.00631 2.62172 R4 5.45165 -0.00127 0.00000 -0.00472 -0.00471 5.44694 R5 2.03524 -0.00065 0.00000 -0.00341 -0.00332 2.03192 R6 2.02998 0.00027 0.00000 -0.00075 -0.00075 2.02923 R7 3.81689 0.00004 0.00000 0.00178 0.00148 3.81837 R8 4.66889 -0.00035 0.00000 -0.02372 -0.02372 4.64517 R9 4.65713 -0.00022 0.00000 0.02773 0.02790 4.68503 R10 2.02992 0.00002 0.00000 -0.00039 -0.00039 2.02953 R11 2.03334 -0.00006 0.00000 -0.00014 -0.00014 2.03319 R12 2.03361 -0.00014 0.00000 -0.00101 -0.00101 2.03259 R13 2.62018 0.00300 0.00000 0.01324 0.01333 2.63351 R14 2.62554 0.00053 0.00000 -0.00273 -0.00273 2.62281 R15 2.03247 0.00080 0.00000 0.00225 0.00227 2.03474 R16 2.02904 0.00033 0.00000 0.00131 0.00131 2.03035 R17 2.02985 0.00004 0.00000 -0.00023 -0.00023 2.02962 R18 2.03335 0.00004 0.00000 -0.00046 -0.00046 2.03290 A1 2.06357 0.00000 0.00000 -0.00054 -0.00060 2.06297 A2 2.06310 0.00066 0.00000 -0.00199 -0.00202 2.06108 A3 2.14088 0.00026 0.00000 0.01417 0.01402 2.15489 A4 2.10413 -0.00080 0.00000 0.00429 0.00435 2.10848 A5 1.17815 0.00059 0.00000 -0.00043 -0.00050 1.17765 A6 1.18249 -0.00153 0.00000 -0.00317 -0.00291 1.17958 A7 2.09017 -0.00117 0.00000 -0.04013 -0.04033 2.04984 A8 2.06610 0.00050 0.00000 0.01403 0.01400 2.08010 A9 1.77404 -0.00010 0.00000 0.01510 0.01522 1.78926 A10 2.21442 0.00018 0.00000 0.01942 0.01947 2.23389 A11 1.98125 0.00062 0.00000 0.01327 0.01331 1.99457 A12 1.52301 0.00011 0.00000 0.02814 0.02858 1.55159 A13 1.67906 0.00020 0.00000 -0.00788 -0.00815 1.67091 A14 1.43946 0.00011 0.00000 -0.01899 -0.01909 1.42038 A15 2.07133 0.00053 0.00000 0.01190 0.01165 2.08298 A16 2.07272 0.00051 0.00000 0.00714 0.00689 2.07961 A17 1.98932 -0.00056 0.00000 0.00136 0.00107 1.99038 A18 2.13680 -0.00012 0.00000 -0.00247 -0.00240 2.13440 A19 1.17331 0.00000 0.00000 0.01132 0.01117 1.18449 A20 1.18061 -0.00029 0.00000 -0.00241 -0.00223 1.17838 A21 2.06148 0.00011 0.00000 0.00638 0.00635 2.06783 A22 2.06091 0.00031 0.00000 0.00515 0.00513 2.06604 A23 2.10373 -0.00047 0.00000 -0.00594 -0.00604 2.09769 A24 1.78384 -0.00090 0.00000 -0.00852 -0.00846 1.77539 A25 1.67659 0.00062 0.00000 0.00896 0.00870 1.68529 A26 2.22708 -0.00104 0.00000 -0.01414 -0.01492 2.21216 A27 1.52922 -0.00023 0.00000 0.00228 0.00244 1.53166 A28 1.43814 0.00032 0.00000 -0.00578 -0.00550 1.43265 A29 2.06553 0.00111 0.00000 0.02187 0.02204 2.08757 A30 2.07725 -0.00024 0.00000 -0.00907 -0.00907 2.06818 A31 1.98648 -0.00042 0.00000 -0.00414 -0.00436 1.98212 A32 2.07324 -0.00014 0.00000 0.00221 0.00205 2.07529 A33 2.07299 0.00092 0.00000 0.01155 0.01138 2.08437 A34 1.98692 -0.00040 0.00000 0.00320 0.00301 1.98992 D1 0.32582 -0.00037 0.00000 -0.00591 -0.00617 0.31966 D2 2.87803 -0.00024 0.00000 -0.02480 -0.02483 2.85320 D3 -1.59536 0.00010 0.00000 -0.02018 -0.02018 -1.61554 D4 -1.61336 0.00050 0.00000 -0.02570 -0.02565 -1.63902 D5 3.11934 -0.00068 0.00000 -0.00071 -0.00099 3.11835 D6 -0.61164 -0.00055 0.00000 -0.01959 -0.01966 -0.63129 D7 1.19815 -0.00020 0.00000 -0.01498 -0.01500 1.18315 D8 1.18015 0.00019 0.00000 -0.02049 -0.02048 1.15967 D9 2.35295 0.00016 0.00000 0.01036 0.00989 2.36284 D10 -1.37803 0.00030 0.00000 -0.00853 -0.00877 -1.38680 D11 0.43177 0.00064 0.00000 -0.00392 -0.00412 0.42765 D12 0.41376 0.00104 0.00000 -0.00943 -0.00959 0.40417 D13 -2.85767 -0.00068 0.00000 -0.02490 -0.02498 -2.88265 D14 -0.31027 0.00000 0.00000 0.01205 0.01206 -0.29822 D15 0.63191 -0.00024 0.00000 -0.03039 -0.03042 0.60148 D16 -3.10388 0.00043 0.00000 0.00657 0.00661 -3.09727 D17 1.39658 -0.00024 0.00000 -0.04034 -0.04034 1.35623 D18 -2.33921 0.00043 0.00000 -0.00339 -0.00331 -2.34252 D19 3.13265 0.00019 0.00000 0.02814 0.02808 -3.12245 D20 1.21625 0.00002 0.00000 0.01398 0.01411 1.23036 D21 -1.23098 0.00043 0.00000 0.03357 0.03358 -1.19741 D22 1.21204 -0.00007 0.00000 0.03196 0.03196 1.24400 D23 -0.70435 -0.00024 0.00000 0.01780 0.01798 -0.68637 D24 3.13160 0.00018 0.00000 0.03739 0.03745 -3.11414 D25 -1.22819 0.00011 0.00000 0.02121 0.02125 -1.20694 D26 3.13860 -0.00005 0.00000 0.00706 0.00727 -3.13732 D27 0.69136 0.00036 0.00000 0.02665 0.02674 0.71810 D28 -0.96675 -0.00009 0.00000 0.02382 0.02391 -0.94284 D29 1.15332 -0.00038 0.00000 0.01491 0.01491 1.16823 D30 1.13987 0.00047 0.00000 0.03992 0.03993 1.17980 D31 -3.02325 0.00018 0.00000 0.03102 0.03093 -2.99232 D32 0.43510 -0.00002 0.00000 -0.01199 -0.01204 0.42306 D33 0.42764 -0.00066 0.00000 -0.04176 -0.04115 0.38650 D34 2.36230 -0.00077 0.00000 -0.02805 -0.02797 2.33432 D35 -1.38172 -0.00011 0.00000 -0.01411 -0.01396 -1.39569 D36 -1.58586 0.00014 0.00000 -0.01224 -0.01246 -1.59832 D37 -1.59332 -0.00049 0.00000 -0.04201 -0.04156 -1.63488 D38 0.34133 -0.00061 0.00000 -0.02829 -0.02839 0.31295 D39 2.88050 0.00005 0.00000 -0.01436 -0.01438 2.86612 D40 1.19256 0.00007 0.00000 0.00600 0.00573 1.19829 D41 1.18510 -0.00056 0.00000 -0.02377 -0.02337 1.16173 D42 3.11976 -0.00068 0.00000 -0.01005 -0.01019 3.10956 D43 -0.62426 -0.00002 0.00000 0.00388 0.00381 -0.62045 D44 1.38620 0.00017 0.00000 -0.00737 -0.00751 1.37869 D45 -2.35077 0.00072 0.00000 0.02406 0.02397 -2.32679 D46 -2.87305 -0.00014 0.00000 -0.01218 -0.01218 -2.88524 D47 -0.32683 0.00041 0.00000 0.01925 0.01930 -0.30753 D48 0.63159 -0.00003 0.00000 -0.03067 -0.03061 0.60099 D49 -3.10537 0.00052 0.00000 0.00076 0.00088 -3.10449 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.091770 0.001800 NO RMS Displacement 0.022091 0.001200 NO Predicted change in Energy=-2.169913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137724 -0.319615 -2.894396 2 1 0 0.199317 -1.358375 -3.169096 3 6 0 1.279694 0.297904 -2.404634 4 1 0 2.223423 -0.179106 -2.599548 5 1 0 1.324298 1.370460 -2.377668 6 6 0 -1.118376 0.220721 -2.659873 7 1 0 -1.233625 1.287831 -2.622115 8 1 0 -1.988636 -0.301781 -3.016586 9 6 0 -0.177646 0.590032 -0.177545 10 1 0 -0.254431 1.632987 0.073982 11 6 0 1.087693 0.053494 -0.408086 12 1 0 1.960150 0.579434 -0.059414 13 1 0 1.199977 -1.015029 -0.403870 14 6 0 -1.308203 -0.058362 -0.654803 15 1 0 -1.317868 -1.131977 -0.683073 16 1 0 -2.276354 0.384232 -0.499694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076232 0.000000 3 C 1.387549 2.120112 0.000000 4 H 2.111118 2.410823 1.075247 0.000000 5 H 2.128690 3.055893 1.073822 1.805218 0.000000 6 C 1.387355 2.118765 2.412850 3.366174 2.714443 7 H 2.130403 3.058581 2.709986 3.755475 2.570905 8 H 2.129943 2.434499 3.378770 4.234432 3.765653 9 C 2.882394 3.589954 2.677518 3.496113 2.775868 10 H 3.574592 4.435278 3.206170 4.070775 2.927779 11 C 2.687637 3.225797 2.020595 2.479213 2.381099 12 H 3.488073 4.065189 2.458117 2.664016 2.530678 13 H 2.795479 2.960690 2.394411 2.562658 3.098692 14 C 2.678569 3.206917 3.144208 4.033484 3.455410 15 H 2.769229 2.921201 3.428653 4.137824 4.014335 16 H 3.472430 4.036252 4.035062 4.997472 4.179010 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.075920 1.803473 0.000000 9 C 2.680171 2.752806 3.483557 0.000000 10 H 3.196069 2.889099 4.037623 1.075601 0.000000 11 C 3.156779 3.437155 4.048987 1.393594 2.128024 12 H 4.045786 4.155655 5.011419 2.141084 2.456042 13 H 3.462859 4.018233 4.183571 2.127273 3.058699 14 C 2.033279 2.384977 2.469870 1.387930 2.121845 15 H 2.403607 3.102009 2.566016 2.126259 3.057623 16 H 2.456424 2.531491 2.624527 2.133239 2.444722 11 12 13 14 15 11 C 0.000000 12 H 1.076739 0.000000 13 H 1.074415 1.799674 0.000000 14 C 2.411161 3.382810 2.696135 0.000000 15 H 2.695864 3.750104 2.535976 1.074030 0.000000 16 H 3.381507 4.263791 3.748599 1.075763 1.803112 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 1.414628 -0.044680 -0.271966 2 1 0 1.824026 -0.052133 -1.267261 3 6 0 0.934183 -1.237890 0.248336 4 1 0 1.256861 -2.149305 -0.222149 5 1 0 0.773209 -1.320356 1.306817 6 6 0 1.021907 1.173316 0.263767 7 1 0 0.839318 1.249668 1.319355 8 1 0 1.378358 2.083232 -0.186343 9 6 0 -1.412138 0.051551 0.283306 10 1 0 -1.800260 0.075610 1.286152 11 6 0 -1.023171 -1.176059 -0.249407 12 1 0 -1.371949 -2.087727 0.205105 13 1 0 -0.882131 -1.252307 -1.311792 14 6 0 -0.939270 1.233558 -0.269507 15 1 0 -0.774327 1.281314 -1.329721 16 1 0 -1.219942 2.173230 0.172652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930081 4.0171771 2.4662474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6112798205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619134451 A.U. after 12 cycles Convg = 0.4935D-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 -0.005407814 -0.000184139 -0.000727043 2 1 0.000053454 0.000266375 0.000227980 3 6 0.002238669 0.000277991 0.001317874 4 1 0.002114970 0.001269870 0.002140552 5 1 0.000251212 0.000080262 -0.000934904 6 6 0.000853054 -0.000547389 -0.000295313 7 1 0.000313161 -0.000145781 -0.001126307 8 1 -0.000035482 0.000122068 0.000054076 9 6 0.000696774 -0.002179334 0.000210649 10 1 0.000188618 0.000088290 -0.000196445 11 6 -0.000790140 -0.000468337 -0.002960266 12 1 -0.001244725 0.000459718 0.000129029 13 1 -0.000016450 -0.000072315 0.000145534 14 6 0.000789173 0.000843402 0.001582938 15 1 -0.000175265 0.000086522 -0.000104108 16 1 0.000170791 0.000102795 0.000535754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407814 RMS 0.001223715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003643098 RMS 0.000794332 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07444 -0.00462 0.01295 0.01703 0.01805 Eigenvalues --- 0.01920 0.01971 0.02296 0.02677 0.02770 Eigenvalues --- 0.02926 0.03493 0.03575 0.03895 0.05871 Eigenvalues --- 0.06118 0.06843 0.07378 0.08150 0.09905 Eigenvalues --- 0.10389 0.10639 0.12156 0.13255 0.14635 Eigenvalues --- 0.16862 0.19283 0.31461 0.34793 0.35176 Eigenvalues --- 0.38609 0.39097 0.39287 0.39699 0.39843 Eigenvalues --- 0.39958 0.40098 0.40249 0.40420 0.44951 Eigenvalues --- 0.52074 0.55409 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.44155 -0.23939 -0.23295 0.22904 0.21733 D47 D34 D14 D38 D9 1 -0.17603 -0.17189 -0.17062 -0.16414 -0.16207 RFO step: Lambda0=7.407927144D-05 Lambda=-4.66088253D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08585659 RMS(Int)= 0.00538491 Iteration 2 RMS(Cart)= 0.00504499 RMS(Int)= 0.00195599 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.00195594 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00195594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03378 -0.00031 0.00000 -0.00318 -0.00318 2.03061 R2 2.62209 0.00364 0.00000 0.02308 0.02306 2.64515 R3 2.62172 -0.00148 0.00000 -0.00653 -0.00653 2.61519 R4 5.44694 0.00131 0.00000 -0.01780 -0.01549 5.43144 R5 2.03192 0.00136 0.00000 0.01052 0.01191 2.04383 R6 2.02923 0.00007 0.00000 0.00202 0.00202 2.03125 R7 3.81837 -0.00038 0.00000 0.08502 0.08130 3.89967 R8 4.64517 -0.00049 0.00000 0.04929 0.04950 4.69467 R9 4.68503 -0.00109 0.00000 0.02322 0.02198 4.70702 R10 2.02953 -0.00022 0.00000 -0.00304 -0.00304 2.02649 R11 2.03319 -0.00005 0.00000 -0.00219 -0.00219 2.03101 R12 2.03259 0.00003 0.00000 0.00161 0.00161 2.03420 R13 2.63351 -0.00150 0.00000 -0.03680 -0.03766 2.59585 R14 2.62281 -0.00181 0.00000 -0.01194 -0.01194 2.61087 R15 2.03474 -0.00046 0.00000 -0.00996 -0.00689 2.02785 R16 2.03035 0.00007 0.00000 -0.00177 -0.00177 2.02858 R17 2.02962 -0.00008 0.00000 -0.00227 -0.00227 2.02735 R18 2.03290 -0.00003 0.00000 -0.00053 -0.00053 2.03237 A1 2.06297 -0.00006 0.00000 0.01382 0.01428 2.07725 A2 2.06108 -0.00041 0.00000 -0.01114 -0.01111 2.04997 A3 2.15489 -0.00072 0.00000 0.00165 0.00238 2.15727 A4 2.10848 0.00058 0.00000 0.00676 0.00561 2.11410 A5 1.17765 -0.00047 0.00000 0.04678 0.04305 1.22069 A6 1.17958 0.00153 0.00000 -0.02453 -0.02295 1.15664 A7 2.04984 0.00208 0.00000 0.07373 0.07592 2.12575 A8 2.08010 -0.00071 0.00000 -0.02152 -0.02078 2.05932 A9 1.78926 -0.00029 0.00000 -0.00239 -0.00368 1.78558 A10 2.23389 -0.00039 0.00000 -0.01348 -0.02567 2.20822 A11 1.99457 -0.00112 0.00000 -0.03578 -0.03828 1.95629 A12 1.55159 -0.00092 0.00000 0.02286 0.02466 1.57625 A13 1.67091 0.00069 0.00000 0.00591 0.00424 1.67515 A14 1.42038 0.00031 0.00000 -0.05968 -0.05613 1.36425 A15 2.08298 -0.00087 0.00000 -0.00746 -0.00746 2.07552 A16 2.07961 0.00038 0.00000 0.00142 0.00141 2.08103 A17 1.99038 0.00013 0.00000 0.01019 0.01019 2.00057 A18 2.13440 0.00002 0.00000 0.02050 0.01879 2.15319 A19 1.18449 0.00023 0.00000 0.03988 0.03750 1.22199 A20 1.17838 0.00107 0.00000 0.00155 0.00433 1.18270 A21 2.06783 -0.00071 0.00000 0.00319 0.00264 2.07047 A22 2.06604 -0.00064 0.00000 -0.02958 -0.03026 2.03578 A23 2.09769 0.00154 0.00000 0.04149 0.04138 2.13907 A24 1.77539 0.00085 0.00000 0.03105 0.02948 1.80487 A25 1.68529 -0.00002 0.00000 -0.03890 -0.04024 1.64505 A26 2.21216 0.00142 0.00000 0.03157 0.02796 2.24012 A27 1.53166 -0.00026 0.00000 0.03934 0.04194 1.57361 A28 1.43265 0.00008 0.00000 -0.08027 -0.07958 1.35307 A29 2.08757 -0.00140 0.00000 -0.05775 -0.05761 2.02997 A30 2.06818 0.00001 0.00000 0.03068 0.03197 2.10016 A31 1.98212 0.00090 0.00000 0.03944 0.03939 2.02152 A32 2.07529 0.00050 0.00000 0.02876 0.02814 2.10343 A33 2.08437 -0.00074 0.00000 -0.00938 -0.01000 2.07437 A34 1.98992 0.00010 0.00000 0.01278 0.01208 2.00200 D1 0.31966 0.00005 0.00000 -0.10018 -0.10036 0.21930 D2 2.85320 0.00011 0.00000 -0.08360 -0.08308 2.77012 D3 -1.61554 0.00050 0.00000 -0.08592 -0.08778 -1.70331 D4 -1.63902 -0.00037 0.00000 -0.20147 -0.19847 -1.83748 D5 3.11835 0.00032 0.00000 -0.07146 -0.07205 3.04630 D6 -0.63129 0.00038 0.00000 -0.05488 -0.05477 -0.68606 D7 1.18315 0.00077 0.00000 -0.05720 -0.05947 1.12369 D8 1.15967 -0.00010 0.00000 -0.17275 -0.17016 0.98952 D9 2.36284 -0.00095 0.00000 -0.08268 -0.08211 2.28073 D10 -1.38680 -0.00089 0.00000 -0.06611 -0.06483 -1.45163 D11 0.42765 -0.00051 0.00000 -0.06842 -0.06952 0.35812 D12 0.40417 -0.00138 0.00000 -0.18397 -0.18022 0.22395 D13 -2.88265 0.00070 0.00000 -0.00175 -0.00135 -2.88400 D14 -0.29822 0.00003 0.00000 0.00956 0.00997 -0.28825 D15 0.60148 0.00036 0.00000 -0.03520 -0.03403 0.56746 D16 -3.09727 -0.00031 0.00000 -0.02389 -0.02271 -3.11998 D17 1.35623 0.00086 0.00000 0.00376 0.00217 1.35841 D18 -2.34252 0.00019 0.00000 0.01507 0.01349 -2.32903 D19 -3.12245 -0.00037 0.00000 0.16910 0.16858 -2.95387 D20 1.23036 0.00036 0.00000 0.14849 0.14811 1.37847 D21 -1.19741 -0.00058 0.00000 0.13013 0.13038 -1.06703 D22 1.24400 -0.00018 0.00000 0.12676 0.12754 1.37154 D23 -0.68637 0.00055 0.00000 0.10614 0.10707 -0.57930 D24 -3.11414 -0.00039 0.00000 0.08779 0.08934 -3.02480 D25 -1.20694 0.00013 0.00000 0.14163 0.14178 -1.06517 D26 -3.13732 0.00086 0.00000 0.12102 0.12131 -3.01601 D27 0.71810 -0.00008 0.00000 0.10266 0.10357 0.82168 D28 -0.94284 0.00044 0.00000 0.15643 0.15585 -0.78699 D29 1.16823 0.00066 0.00000 0.18468 0.18402 1.35224 D30 1.17980 -0.00016 0.00000 0.13501 0.13436 1.31416 D31 -2.99232 0.00006 0.00000 0.16326 0.16252 -2.82980 D32 0.42306 0.00036 0.00000 -0.05276 -0.05631 0.36675 D33 0.38650 0.00099 0.00000 -0.10212 -0.10538 0.28112 D34 2.33432 0.00044 0.00000 -0.07217 -0.07617 2.25815 D35 -1.39569 -0.00014 0.00000 -0.03624 -0.03824 -1.43393 D36 -1.59832 0.00011 0.00000 -0.09199 -0.09306 -1.69138 D37 -1.63488 0.00075 0.00000 -0.14134 -0.14213 -1.77701 D38 0.31295 0.00020 0.00000 -0.11140 -0.11293 0.20002 D39 2.86612 -0.00039 0.00000 -0.07546 -0.07500 2.79113 D40 1.19829 0.00061 0.00000 -0.04925 -0.05023 1.14807 D41 1.16173 0.00124 0.00000 -0.09860 -0.09930 1.06244 D42 3.10956 0.00069 0.00000 -0.06866 -0.07009 3.03947 D43 -0.62045 0.00010 0.00000 -0.03272 -0.03216 -0.65261 D44 1.37869 -0.00023 0.00000 -0.08975 -0.08950 1.28918 D45 -2.32679 -0.00047 0.00000 -0.02370 -0.02327 -2.35007 D46 -2.88524 0.00035 0.00000 -0.05957 -0.06031 -2.94554 D47 -0.30753 0.00010 0.00000 0.00648 0.00592 -0.30161 D48 0.60099 -0.00013 0.00000 -0.10862 -0.10840 0.49259 D49 -3.10449 -0.00038 0.00000 -0.04257 -0.04217 3.13652 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.347771 0.001800 NO RMS Displacement 0.085486 0.001200 NO Predicted change in Energy=-1.826358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106224 -0.325922 -2.901874 2 1 0 0.086086 -1.358862 -3.197320 3 6 0 1.306759 0.224312 -2.437909 4 1 0 2.251312 -0.289807 -2.553003 5 1 0 1.420560 1.292442 -2.477163 6 6 0 -1.107438 0.289279 -2.649438 7 1 0 -1.143769 1.359333 -2.589053 8 1 0 -2.012421 -0.170293 -3.002872 9 6 0 -0.199587 0.557371 -0.183920 10 1 0 -0.346357 1.587773 0.090815 11 6 0 1.081772 0.107221 -0.389937 12 1 0 1.872070 0.763467 -0.079615 13 1 0 1.301209 -0.942655 -0.345612 14 6 0 -1.310226 -0.126574 -0.639501 15 1 0 -1.282435 -1.192314 -0.759445 16 1 0 -2.286621 0.278078 -0.440573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074550 0.000000 3 C 1.399752 2.138501 0.000000 4 H 2.173573 2.499245 1.081548 0.000000 5 H 2.127665 3.054318 1.074892 1.788690 0.000000 6 C 1.383897 2.107378 2.424316 3.409669 2.725213 7 H 2.121420 3.044850 2.704848 3.774591 2.567640 8 H 2.126752 2.419553 3.389963 4.289065 3.768464 9 C 2.874195 3.582475 2.731386 3.512431 2.902441 10 H 3.580955 4.436382 3.314553 4.154872 3.131090 11 C 2.729310 3.319968 2.063618 2.490845 2.424054 12 H 3.502873 4.173020 2.484313 2.714932 2.496379 13 H 2.888395 3.127617 2.395736 2.490278 3.090859 14 C 2.676640 3.163962 3.194683 4.046318 3.584382 15 H 2.696110 2.800682 3.395290 4.064325 4.053485 16 H 3.485473 3.988604 4.111523 5.037627 4.349692 6 7 8 9 10 6 C 0.000000 7 H 1.072372 0.000000 8 H 1.074763 1.807085 0.000000 9 C 2.640993 2.705417 3.429628 0.000000 10 H 3.126390 2.805306 3.929054 1.076452 0.000000 11 C 3.151369 3.370004 4.059368 1.373666 2.112512 12 H 3.963118 3.968326 4.950414 2.084494 2.372750 13 H 3.553428 4.038575 4.317142 2.128053 3.050902 14 C 2.062499 2.456904 2.465869 1.381612 2.097949 15 H 2.407865 3.142864 2.571064 2.136629 3.054188 16 H 2.503933 2.662929 2.615645 2.121222 2.400478 11 12 13 14 15 11 C 0.000000 12 H 1.073093 0.000000 13 H 1.073479 1.818650 0.000000 14 C 2.416319 3.351515 2.751718 0.000000 15 H 2.723013 3.773346 2.628459 1.072829 0.000000 16 H 3.373103 4.202451 3.791006 1.075482 1.808901 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 1.400885 0.217021 -0.280819 2 1 0 1.798511 0.361737 -1.268549 3 6 0 1.171972 -1.086590 0.174705 4 1 0 1.562791 -1.949497 -0.347213 5 1 0 1.115467 -1.247496 1.235983 6 6 0 0.802921 1.304310 0.331888 7 1 0 0.614803 1.266331 1.386947 8 1 0 0.984120 2.290328 -0.055478 9 6 0 -1.395128 -0.158385 0.269071 10 1 0 -1.811595 -0.136018 1.261444 11 6 0 -0.844822 -1.331275 -0.187493 12 1 0 -1.033574 -2.206881 0.403452 13 1 0 -0.717168 -1.496369 -1.240491 14 6 0 -1.138080 1.063373 -0.322610 15 1 0 -0.894948 1.123075 -1.365819 16 1 0 -1.604896 1.944069 0.081269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747147 3.9616281 2.4429433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.9745459693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.616041097 A.U. after 14 cycles Convg = 0.9878D-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 0.011195964 -0.000601555 -0.001142448 2 1 0.001569763 -0.001845689 0.002328748 3 6 -0.006214769 0.002821131 0.001242603 4 1 -0.006842589 -0.002093436 -0.002539933 5 1 -0.001684827 0.000820697 0.003116775 6 6 -0.000194336 -0.002279537 -0.000703177 7 1 -0.001579466 0.000815365 0.002078054 8 1 -0.000299753 0.000529377 -0.001484473 9 6 -0.013024667 0.003479017 0.007492478 10 1 0.001791384 0.000326282 -0.000840062 11 6 0.010276902 -0.000780335 -0.007283318 12 1 0.005443011 -0.003622256 0.001462090 13 1 0.000168492 0.000528812 0.000566032 14 6 -0.000294553 0.002925265 -0.005753142 15 1 0.000193972 -0.000377558 0.002709167 16 1 -0.000504528 -0.000645580 -0.001249393 ------------------------------------------------------------------- Cartesian Forces: Max 0.013024667 RMS 0.004008533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011494792 RMS 0.002234941 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07588 0.00393 0.00997 0.01701 0.01775 Eigenvalues --- 0.01915 0.02042 0.02279 0.02653 0.02799 Eigenvalues --- 0.02914 0.03525 0.03674 0.04004 0.06038 Eigenvalues --- 0.06106 0.06951 0.07563 0.08510 0.09949 Eigenvalues --- 0.10473 0.10628 0.12187 0.13282 0.14738 Eigenvalues --- 0.16829 0.19540 0.31470 0.34796 0.35187 Eigenvalues --- 0.38903 0.39101 0.39305 0.39700 0.39882 Eigenvalues --- 0.39960 0.40102 0.40255 0.40419 0.44722 Eigenvalues --- 0.51982 0.55384 Eigenvectors required to have negative eigenvalues: R7 D42 D5 R9 R8 1 0.43502 -0.24062 -0.23980 0.22781 0.21420 D14 D47 D1 D9 D38 1 -0.17597 -0.17572 -0.16545 -0.16452 -0.16029 RFO step: Lambda0=1.164400766D-06 Lambda=-4.76740280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05277090 RMS(Int)= 0.00216500 Iteration 2 RMS(Cart)= 0.00199319 RMS(Int)= 0.00075607 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00075606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00110 0.00000 0.00258 0.00258 2.03319 R2 2.64515 -0.00819 0.00000 -0.01944 -0.01945 2.62570 R3 2.61519 0.00138 0.00000 0.00653 0.00653 2.62171 R4 5.43144 0.00045 0.00000 0.01376 0.01455 5.44599 R5 2.04383 -0.00352 0.00000 -0.01064 -0.01022 2.03361 R6 2.03125 0.00052 0.00000 -0.00102 -0.00102 2.03023 R7 3.89967 -0.00190 0.00000 -0.05494 -0.05615 3.84352 R8 4.69467 0.00015 0.00000 -0.02817 -0.02809 4.66658 R9 4.70702 -0.00146 0.00000 -0.03528 -0.03568 4.67133 R10 2.02649 0.00098 0.00000 0.00275 0.00275 2.02924 R11 2.03101 0.00051 0.00000 0.00207 0.00207 2.03308 R12 2.03420 -0.00015 0.00000 -0.00101 -0.00101 2.03319 R13 2.59585 0.01149 0.00000 0.02961 0.02918 2.62503 R14 2.61087 0.00096 0.00000 0.01015 0.01015 2.62102 R15 2.02785 0.00221 0.00000 0.00369 0.00478 2.03263 R16 2.02858 -0.00046 0.00000 0.00115 0.00115 2.02973 R17 2.02735 0.00008 0.00000 0.00175 0.00175 2.02910 R18 2.03237 -0.00002 0.00000 0.00052 0.00052 2.03288 A1 2.07725 -0.00097 0.00000 -0.01057 -0.01071 2.06654 A2 2.04997 -0.00030 0.00000 0.00525 0.00532 2.05529 A3 2.15727 0.00121 0.00000 -0.00622 -0.00589 2.15138 A4 2.11410 0.00125 0.00000 -0.00153 -0.00183 2.11226 A5 1.22069 0.00108 0.00000 -0.02440 -0.02567 1.19503 A6 1.15664 -0.00123 0.00000 0.01287 0.01339 1.17003 A7 2.12575 -0.00584 0.00000 -0.05387 -0.05301 2.07274 A8 2.05932 0.00149 0.00000 0.02030 0.02043 2.07975 A9 1.78558 0.00209 0.00000 0.00652 0.00614 1.79172 A10 2.20822 0.00323 0.00000 0.02684 0.02213 2.23035 A11 1.95629 0.00345 0.00000 0.02883 0.02821 1.98450 A12 1.57625 0.00091 0.00000 -0.02288 -0.02218 1.55406 A13 1.67515 -0.00163 0.00000 -0.00681 -0.00753 1.66763 A14 1.36425 -0.00069 0.00000 0.02686 0.02798 1.39223 A15 2.07552 0.00276 0.00000 0.00458 0.00453 2.08005 A16 2.08103 -0.00111 0.00000 -0.00330 -0.00335 2.07767 A17 2.00057 -0.00122 0.00000 -0.01132 -0.01138 1.98919 A18 2.15319 -0.00012 0.00000 -0.00500 -0.00574 2.14745 A19 1.22199 -0.00199 0.00000 -0.02502 -0.02572 1.19627 A20 1.18270 -0.00080 0.00000 -0.01098 -0.01010 1.17260 A21 2.07047 0.00134 0.00000 -0.00369 -0.00402 2.06646 A22 2.03578 0.00088 0.00000 0.01899 0.01857 2.05435 A23 2.13907 -0.00273 0.00000 -0.02553 -0.02559 2.11348 A24 1.80487 -0.00218 0.00000 -0.01408 -0.01456 1.79031 A25 1.64505 0.00073 0.00000 0.02233 0.02187 1.66692 A26 2.24012 -0.00324 0.00000 -0.01058 -0.01140 2.22872 A27 1.57361 0.00047 0.00000 -0.02256 -0.02166 1.55194 A28 1.35307 0.00019 0.00000 0.03947 0.03958 1.39264 A29 2.02997 0.00430 0.00000 0.04095 0.04037 2.07034 A30 2.10016 -0.00025 0.00000 -0.01855 -0.01816 2.08200 A31 2.02152 -0.00363 0.00000 -0.03462 -0.03410 1.98741 A32 2.10343 -0.00242 0.00000 -0.02188 -0.02252 2.08091 A33 2.07437 0.00236 0.00000 0.00389 0.00325 2.07762 A34 2.00200 -0.00033 0.00000 -0.01050 -0.01124 1.99075 D1 0.21930 0.00083 0.00000 0.05440 0.05426 0.27356 D2 2.77012 0.00037 0.00000 0.05578 0.05580 2.82592 D3 -1.70331 0.00022 0.00000 0.05880 0.05796 -1.64535 D4 -1.83748 0.00259 0.00000 0.12572 0.12720 -1.71029 D5 3.04630 0.00069 0.00000 0.03028 0.03002 3.07632 D6 -0.68606 0.00023 0.00000 0.03166 0.03156 -0.65451 D7 1.12369 0.00008 0.00000 0.03467 0.03372 1.15741 D8 0.98952 0.00245 0.00000 0.10160 0.10295 1.09247 D9 2.28073 0.00281 0.00000 0.03790 0.03825 2.31898 D10 -1.45163 0.00234 0.00000 0.03928 0.03979 -1.41184 D11 0.35812 0.00220 0.00000 0.04230 0.04195 0.40007 D12 0.22395 0.00456 0.00000 0.10922 0.11118 0.33514 D13 -2.88400 -0.00094 0.00000 0.00150 0.00160 -2.88239 D14 -0.28825 -0.00047 0.00000 -0.02190 -0.02178 -0.31003 D15 0.56746 -0.00068 0.00000 0.02798 0.02847 0.59593 D16 -3.11998 -0.00021 0.00000 0.00458 0.00508 -3.11489 D17 1.35841 -0.00196 0.00000 0.00523 0.00461 1.36302 D18 -2.32903 -0.00149 0.00000 -0.01817 -0.01877 -2.34780 D19 -2.95387 -0.00101 0.00000 -0.10605 -0.10621 -3.06008 D20 1.37847 -0.00151 0.00000 -0.08815 -0.08797 1.29050 D21 -1.06703 -0.00036 0.00000 -0.08802 -0.08797 -1.15500 D22 1.37154 -0.00030 0.00000 -0.08019 -0.07977 1.29177 D23 -0.57930 -0.00080 0.00000 -0.06228 -0.06153 -0.64083 D24 -3.02480 0.00035 0.00000 -0.06215 -0.06153 -3.08633 D25 -1.06517 -0.00235 0.00000 -0.09096 -0.09097 -1.15613 D26 -3.01601 -0.00286 0.00000 -0.07306 -0.07272 -3.08873 D27 0.82168 -0.00171 0.00000 -0.07293 -0.07273 0.74895 D28 -0.78699 -0.00141 0.00000 -0.09217 -0.09207 -0.87906 D29 1.35224 -0.00195 0.00000 -0.10777 -0.10768 1.24456 D30 1.31416 0.00018 0.00000 -0.07130 -0.07139 1.24277 D31 -2.82980 -0.00037 0.00000 -0.08689 -0.08700 -2.91680 D32 0.36675 -0.00058 0.00000 0.03445 0.03309 0.39984 D33 0.28112 -0.00218 0.00000 0.05719 0.05615 0.33727 D34 2.25815 0.00033 0.00000 0.05695 0.05552 2.31367 D35 -1.43393 0.00006 0.00000 0.02354 0.02278 -1.41116 D36 -1.69138 0.00057 0.00000 0.05036 0.04979 -1.64159 D37 -1.77701 -0.00102 0.00000 0.07311 0.07285 -1.70416 D38 0.20002 0.00148 0.00000 0.07287 0.07222 0.27224 D39 2.79113 0.00121 0.00000 0.03945 0.03947 2.83060 D40 1.14807 -0.00127 0.00000 0.01398 0.01356 1.16163 D41 1.06244 -0.00287 0.00000 0.03672 0.03662 1.09906 D42 3.03947 -0.00037 0.00000 0.03648 0.03599 3.07547 D43 -0.65261 -0.00063 0.00000 0.00307 0.00325 -0.64936 D44 1.28918 0.00126 0.00000 0.06829 0.06849 1.35768 D45 -2.35007 0.00030 0.00000 0.00153 0.00196 -2.34811 D46 -2.94554 0.00066 0.00000 0.05491 0.05445 -2.89109 D47 -0.30161 -0.00030 0.00000 -0.01184 -0.01208 -0.31369 D48 0.49259 0.00238 0.00000 0.09410 0.09403 0.58661 D49 3.13652 0.00142 0.00000 0.02735 0.02749 -3.11917 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.212483 0.001800 NO RMS Displacement 0.052982 0.001200 NO Predicted change in Energy=-2.894534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125237 -0.320681 -2.897295 2 1 0 0.156844 -1.359285 -3.176404 3 6 0 1.287843 0.270750 -2.418599 4 1 0 2.226790 -0.230762 -2.576526 5 1 0 1.366093 1.342236 -2.412982 6 6 0 -1.117690 0.245332 -2.653365 7 1 0 -1.206807 1.314620 -2.611110 8 1 0 -1.998961 -0.252687 -3.017797 9 6 0 -0.187313 0.576149 -0.176392 10 1 0 -0.291515 1.613037 0.091197 11 6 0 1.089146 0.077533 -0.403665 12 1 0 1.934057 0.651025 -0.065735 13 1 0 1.249388 -0.984383 -0.385641 14 6 0 -1.309461 -0.081413 -0.658185 15 1 0 -1.305534 -1.153754 -0.713107 16 1 0 -2.280980 0.345133 -0.480814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075918 0.000000 3 C 1.389458 2.123781 0.000000 4 H 2.127793 2.432713 1.076140 0.000000 5 H 2.130628 3.056683 1.074353 1.800519 0.000000 6 C 1.387350 2.114901 2.417096 3.379070 2.725832 7 H 2.128486 3.054320 2.711089 3.765500 2.580665 8 H 2.128699 2.428418 3.381731 4.248785 3.772687 9 C 2.881892 3.586701 2.701267 3.498520 2.828832 10 H 3.583856 4.439926 3.255024 4.105874 3.015279 11 C 2.702940 3.259097 2.033905 2.471964 2.390298 12 H 3.497681 4.108053 2.469447 2.677184 2.511956 13 H 2.830657 3.020358 2.389510 2.514605 3.088185 14 C 2.670060 3.181892 3.157382 4.025843 3.502096 15 H 2.740765 2.872042 3.415190 4.098970 4.032013 16 H 3.474560 4.014254 4.061655 5.004364 4.246013 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.075858 1.802596 0.000000 9 C 2.666541 2.740905 3.470247 0.000000 10 H 3.175815 2.868671 4.007759 1.075917 0.000000 11 C 3.155857 3.416811 4.059450 1.389107 2.123414 12 H 4.021639 4.096867 4.999999 2.125573 2.429663 13 H 3.501119 4.033735 4.244454 2.131468 3.057506 14 C 2.030833 2.402781 2.464246 1.386985 2.113988 15 H 2.399443 3.115290 2.569894 2.128625 3.054549 16 H 2.466411 2.575251 2.621680 2.128258 2.427498 11 12 13 14 15 11 C 0.000000 12 H 1.075623 0.000000 13 H 1.074089 1.801575 0.000000 14 C 2.417304 3.377554 2.727149 0.000000 15 H 2.710408 3.764474 2.581384 1.073754 0.000000 16 H 3.381614 4.246457 3.773614 1.075756 1.803363 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 1.415511 0.024006 -0.272804 2 1 0 1.824329 0.063843 -1.267228 3 6 0 1.001122 -1.206192 0.222666 4 1 0 1.325862 -2.101892 -0.277676 5 1 0 0.870181 -1.326620 1.282188 6 6 0 0.963528 1.209728 0.288012 7 1 0 0.777812 1.251631 1.344827 8 1 0 1.285419 2.144359 -0.136633 9 6 0 -1.414074 0.002569 0.273362 10 1 0 -1.819535 0.036161 1.269388 11 6 0 -0.983159 -1.220923 -0.223629 12 1 0 -1.292500 -2.119513 0.280164 13 1 0 -0.849734 -1.340332 -1.282688 14 6 0 -0.983769 1.195517 -0.288281 15 1 0 -0.794825 1.239731 -1.344355 16 1 0 -1.321965 2.124395 0.136053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818877 4.0076568 2.4569268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.4076464043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.618930311 A.U. after 14 cycles Convg = 0.6033D-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 0.000841001 -0.000637916 -0.000714929 2 1 0.000589091 -0.000242547 0.000870387 3 6 -0.000459174 0.001436984 0.000805946 4 1 -0.000018110 0.000266758 -0.000113860 5 1 -0.000678454 -0.000025844 0.000185992 6 6 -0.000589188 -0.000180728 0.000641794 7 1 -0.000061987 0.000086866 -0.000133638 8 1 -0.000042318 0.000047847 -0.000038974 9 6 0.000488299 0.000467399 0.001345822 10 1 0.000782516 0.000242025 -0.000532741 11 6 -0.000269598 -0.000949720 -0.001557979 12 1 0.000446523 -0.000392064 0.000319745 13 1 -0.000638333 -0.000111516 -0.000046663 14 6 -0.000112565 0.000182217 -0.001391004 15 1 -0.000159916 -0.000121887 0.000534303 16 1 -0.000117788 -0.000067874 -0.000174201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557979 RMS 0.000594740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000745362 RMS 0.000281217 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07886 0.00308 0.01309 0.01684 0.01735 Eigenvalues --- 0.01911 0.02208 0.02305 0.02646 0.02845 Eigenvalues --- 0.02935 0.03506 0.03713 0.03996 0.06035 Eigenvalues --- 0.06116 0.07134 0.07582 0.08702 0.09924 Eigenvalues --- 0.10508 0.10684 0.12175 0.13263 0.14748 Eigenvalues --- 0.16816 0.19544 0.31530 0.34979 0.35260 Eigenvalues --- 0.38986 0.39143 0.39329 0.39700 0.39910 Eigenvalues --- 0.39959 0.40107 0.40257 0.40419 0.44889 Eigenvalues --- 0.51955 0.55502 Eigenvectors required to have negative eigenvalues: R7 D5 D42 R9 R8 1 0.42192 -0.23888 -0.23669 0.21906 0.20397 D14 D38 D47 D9 R2 1 -0.18737 -0.16643 -0.16274 -0.16062 -0.15655 RFO step: Lambda0=4.459003140D-06 Lambda=-9.72858330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05087890 RMS(Int)= 0.00185943 Iteration 2 RMS(Cart)= 0.00185363 RMS(Int)= 0.00066891 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00066891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00003 0.00000 -0.00099 -0.00099 2.03220 R2 2.62570 -0.00035 0.00000 0.00326 0.00307 2.62877 R3 2.62171 0.00069 0.00000 0.00309 0.00309 2.62480 R4 5.44599 -0.00075 0.00000 -0.00459 -0.00374 5.44225 R5 2.03361 0.00004 0.00000 0.00012 0.00092 2.03453 R6 2.03023 -0.00007 0.00000 -0.00032 -0.00032 2.02991 R7 3.84352 -0.00049 0.00000 -0.03125 -0.03291 3.81061 R8 4.66658 -0.00004 0.00000 -0.02314 -0.02337 4.64321 R9 4.67133 -0.00017 0.00000 -0.03994 -0.03999 4.63135 R10 2.02924 0.00009 0.00000 0.00097 0.00097 2.03020 R11 2.03308 0.00003 0.00000 -0.00023 -0.00023 2.03284 R12 2.03319 0.00002 0.00000 0.00029 0.00029 2.03348 R13 2.62503 -0.00036 0.00000 -0.00422 -0.00409 2.62094 R14 2.62102 0.00068 0.00000 0.00449 0.00449 2.62551 R15 2.03263 0.00032 0.00000 -0.00025 0.00052 2.03315 R16 2.02973 0.00001 0.00000 0.00047 0.00047 2.03021 R17 2.02910 0.00009 0.00000 0.00161 0.00161 2.03071 R18 2.03288 0.00005 0.00000 0.00040 0.00040 2.03328 A1 2.06654 0.00000 0.00000 -0.00385 -0.00386 2.06268 A2 2.05529 0.00013 0.00000 0.01524 0.01529 2.07058 A3 2.15138 0.00000 0.00000 -0.01892 -0.01933 2.13205 A4 2.11226 -0.00022 0.00000 -0.01624 -0.01650 2.09577 A5 1.19503 -0.00008 0.00000 -0.01783 -0.01911 1.17592 A6 1.17003 -0.00024 0.00000 0.01103 0.01223 1.18225 A7 2.07274 -0.00019 0.00000 0.01412 0.01427 2.08701 A8 2.07975 0.00006 0.00000 -0.01213 -0.01163 2.06812 A9 1.79172 -0.00010 0.00000 -0.02000 -0.02057 1.77115 A10 2.23035 0.00000 0.00000 -0.01195 -0.01473 2.21561 A11 1.98450 0.00012 0.00000 -0.00053 -0.00077 1.98373 A12 1.55406 -0.00005 0.00000 -0.04541 -0.04458 1.50948 A13 1.66763 -0.00001 0.00000 0.02526 0.02467 1.69230 A14 1.39223 0.00014 0.00000 0.05804 0.05890 1.45112 A15 2.08005 0.00000 0.00000 -0.00881 -0.00884 2.07121 A16 2.07767 0.00003 0.00000 0.00404 0.00401 2.08168 A17 1.98919 -0.00007 0.00000 -0.00267 -0.00270 1.98649 A18 2.14745 0.00001 0.00000 -0.01192 -0.01208 2.13537 A19 1.19627 -0.00006 0.00000 -0.02258 -0.02395 1.17232 A20 1.17260 -0.00054 0.00000 0.00453 0.00537 1.17797 A21 2.06646 0.00005 0.00000 -0.00821 -0.00820 2.05826 A22 2.05435 0.00032 0.00000 0.01349 0.01342 2.06777 A23 2.11348 -0.00051 0.00000 -0.01391 -0.01434 2.09914 A24 1.79031 -0.00012 0.00000 -0.01048 -0.01119 1.77912 A25 1.66692 0.00009 0.00000 0.02602 0.02549 1.69241 A26 2.22872 -0.00009 0.00000 0.00064 -0.00278 2.22594 A27 1.55194 -0.00004 0.00000 -0.03711 -0.03651 1.51543 A28 1.39264 0.00021 0.00000 0.05918 0.06036 1.45301 A29 2.07034 0.00008 0.00000 -0.00229 -0.00163 2.06871 A30 2.08200 -0.00007 0.00000 -0.01061 -0.01028 2.07172 A31 1.98741 -0.00005 0.00000 0.00320 0.00244 1.98985 A32 2.08091 -0.00022 0.00000 -0.00777 -0.00782 2.07309 A33 2.07762 0.00026 0.00000 0.00502 0.00497 2.08259 A34 1.99075 -0.00014 0.00000 -0.00739 -0.00745 1.98330 D1 0.27356 0.00026 0.00000 0.05118 0.05094 0.32450 D2 2.82592 0.00028 0.00000 0.05372 0.05408 2.88000 D3 -1.64535 0.00023 0.00000 0.06705 0.06664 -1.57871 D4 -1.71029 0.00054 0.00000 0.11861 0.11848 -1.59180 D5 3.07632 -0.00001 0.00000 0.03800 0.03764 3.11396 D6 -0.65451 0.00000 0.00000 0.04053 0.04078 -0.61373 D7 1.15741 -0.00005 0.00000 0.05386 0.05334 1.21075 D8 1.09247 0.00026 0.00000 0.10542 0.10518 1.19765 D9 2.31898 0.00024 0.00000 0.02285 0.02177 2.34076 D10 -1.41184 0.00025 0.00000 0.02539 0.02491 -1.38693 D11 0.40007 0.00020 0.00000 0.03872 0.03748 0.43755 D12 0.33514 0.00051 0.00000 0.09028 0.08932 0.42445 D13 -2.88239 -0.00006 0.00000 0.01378 0.01374 -2.86865 D14 -0.31003 -0.00016 0.00000 -0.00122 -0.00124 -0.31127 D15 0.59593 0.00024 0.00000 0.03041 0.03072 0.62665 D16 -3.11489 0.00014 0.00000 0.01542 0.01574 -3.09916 D17 1.36302 0.00005 0.00000 0.03457 0.03428 1.39730 D18 -2.34780 -0.00005 0.00000 0.01957 0.01929 -2.32851 D19 -3.06008 -0.00042 0.00000 -0.10475 -0.10480 3.11830 D20 1.29050 -0.00045 0.00000 -0.08459 -0.08452 1.20598 D21 -1.15500 -0.00033 0.00000 -0.08331 -0.08318 -1.23818 D22 1.29177 -0.00037 0.00000 -0.09355 -0.09370 1.19807 D23 -0.64083 -0.00040 0.00000 -0.07339 -0.07342 -0.71424 D24 -3.08633 -0.00028 0.00000 -0.07211 -0.07208 3.12478 D25 -1.15613 -0.00040 0.00000 -0.07599 -0.07578 -1.23191 D26 -3.08873 -0.00043 0.00000 -0.05583 -0.05550 3.13896 D27 0.74895 -0.00030 0.00000 -0.05455 -0.05415 0.69479 D28 -0.87906 -0.00051 0.00000 -0.10014 -0.10017 -0.97923 D29 1.24456 -0.00059 0.00000 -0.10559 -0.10575 1.13881 D30 1.24277 -0.00047 0.00000 -0.10981 -0.10993 1.13284 D31 -2.91680 -0.00055 0.00000 -0.11526 -0.11551 -3.03231 D32 0.39984 0.00020 0.00000 0.04158 0.04059 0.44043 D33 0.33727 0.00037 0.00000 0.09758 0.09760 0.43487 D34 2.31367 0.00030 0.00000 0.03758 0.03704 2.35071 D35 -1.41116 0.00020 0.00000 0.02077 0.02077 -1.39038 D36 -1.64159 0.00022 0.00000 0.06310 0.06242 -1.57917 D37 -1.70416 0.00039 0.00000 0.11910 0.11943 -1.58473 D38 0.27224 0.00032 0.00000 0.05909 0.05887 0.33111 D39 2.83060 0.00022 0.00000 0.04229 0.04260 2.87320 D40 1.16163 -0.00017 0.00000 0.03686 0.03616 1.19780 D41 1.09906 0.00001 0.00000 0.09285 0.09317 1.19223 D42 3.07547 -0.00006 0.00000 0.03285 0.03261 3.10808 D43 -0.64936 -0.00017 0.00000 0.01605 0.01635 -0.63302 D44 1.35768 0.00034 0.00000 0.03678 0.03647 1.39415 D45 -2.34811 0.00011 0.00000 0.01497 0.01469 -2.33342 D46 -2.89109 0.00008 0.00000 0.02198 0.02193 -2.86916 D47 -0.31369 -0.00014 0.00000 0.00018 0.00014 -0.31355 D48 0.58661 0.00051 0.00000 0.05207 0.05240 0.63901 D49 -3.11917 0.00029 0.00000 0.03026 0.03061 -3.08856 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.202369 0.001800 NO RMS Displacement 0.051240 0.001200 NO Predicted change in Energy=-5.942853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140440 -0.328389 -2.890586 2 1 0 0.215356 -1.371488 -3.141201 3 6 0 1.275967 0.314772 -2.408890 4 1 0 2.245323 -0.123673 -2.573925 5 1 0 1.286540 1.388697 -2.387766 6 6 0 -1.117721 0.210945 -2.655154 7 1 0 -1.229120 1.279490 -2.657306 8 1 0 -1.989278 -0.317374 -2.999353 9 6 0 -0.167547 0.577140 -0.174144 10 1 0 -0.221749 1.620825 0.082202 11 6 0 1.084043 0.033094 -0.421417 12 1 0 1.952062 0.555309 -0.058938 13 1 0 1.189232 -1.036043 -0.430552 14 6 0 -1.310455 -0.045865 -0.659894 15 1 0 -1.346293 -1.119721 -0.678058 16 1 0 -2.269663 0.415131 -0.501442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075396 0.000000 3 C 1.391083 2.122416 0.000000 4 H 2.138391 2.449410 1.076625 0.000000 5 H 2.124796 3.055114 1.074185 1.800329 0.000000 6 C 1.388984 2.125424 2.408562 3.380626 2.690551 7 H 2.124944 3.057507 2.695896 3.748009 2.532414 8 H 2.132521 2.447792 3.377881 4.260323 3.743755 9 C 2.879913 3.570321 2.673324 3.474483 2.770039 10 H 3.573246 4.419878 3.186608 4.023025 2.903371 11 C 2.667931 3.181932 2.016488 2.450803 2.396912 12 H 3.475792 4.028528 2.457079 2.621484 2.561424 13 H 2.766317 2.899754 2.397091 2.557694 3.117614 14 C 2.675986 3.200353 3.143028 4.038951 3.433349 15 H 2.780623 2.927321 3.453954 4.181642 4.018342 16 H 3.474108 4.041738 4.027396 4.997059 4.141573 6 7 8 9 10 6 C 0.000000 7 H 1.074338 0.000000 8 H 1.075735 1.801336 0.000000 9 C 2.681854 2.790399 3.478601 0.000000 10 H 3.206812 2.938743 4.046820 1.076071 0.000000 11 C 3.141493 3.450133 4.026646 1.386942 2.116510 12 H 4.035157 4.170836 4.994174 2.122850 2.425016 13 H 3.438876 4.021014 4.149475 2.123430 3.051677 14 C 2.020931 2.398507 2.451038 1.389362 2.124580 15 H 2.394124 3.112453 2.538819 2.126666 3.058298 16 H 2.450946 2.545112 2.618156 2.133603 2.447098 11 12 13 14 15 11 C 0.000000 12 H 1.075898 0.000000 13 H 1.074338 1.803444 0.000000 14 C 2.407639 3.371435 2.698422 0.000000 15 H 2.702106 3.750757 2.548950 1.074608 0.000000 16 H 3.376344 4.247166 3.751651 1.075967 1.799883 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 1.410334 -0.012941 -0.284337 2 1 0 1.794030 -0.025085 -1.288880 3 6 0 0.964881 -1.211578 0.263342 4 1 0 1.275785 -2.144312 -0.175368 5 1 0 0.812286 -1.264378 1.325322 6 6 0 0.989512 1.196835 0.252902 7 1 0 0.848778 1.267755 1.315618 8 1 0 1.310496 2.115766 -0.205074 9 6 0 -1.414164 0.007687 0.277520 10 1 0 -1.801591 -0.001333 1.281387 11 6 0 -0.981701 -1.194278 -0.262724 12 1 0 -1.320325 -2.111155 0.186974 13 1 0 -0.830347 -1.257949 -1.324440 14 6 0 -0.967912 1.213285 -0.249471 15 1 0 -0.820692 1.290947 -1.311109 16 1 0 -1.274121 2.135686 0.212175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994896 4.0363501 2.4775525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8872855816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619233399 A.U. after 13 cycles Convg = 0.2138D-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 0.001392687 0.001250478 -0.000263778 2 1 -0.000497365 -0.000230484 -0.000038703 3 6 -0.000378693 -0.000800069 0.000592831 4 1 -0.000933785 -0.000490449 -0.000388554 5 1 0.000230148 0.000203806 0.000356995 6 6 0.000429052 -0.000823494 -0.000310155 7 1 -0.000170485 -0.000053011 0.000604376 8 1 0.000134876 -0.000198711 -0.000458696 9 6 -0.003121364 0.001347780 -0.001200078 10 1 -0.000754306 -0.000196978 0.000093583 11 6 0.002512780 -0.000259263 0.000898342 12 1 0.000795826 -0.000518242 -0.000451261 13 1 0.000618734 0.000094314 -0.000470381 14 6 -0.000656401 0.000201143 0.000767705 15 1 0.000199297 0.000187373 -0.000427346 16 1 0.000198997 0.000285806 0.000695120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121364 RMS 0.000823667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003333157 RMS 0.000544512 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08161 0.00471 0.01047 0.01701 0.01808 Eigenvalues --- 0.01957 0.02126 0.02237 0.02581 0.02716 Eigenvalues --- 0.03010 0.03484 0.03630 0.04243 0.05998 Eigenvalues --- 0.06128 0.07334 0.07575 0.08959 0.10059 Eigenvalues --- 0.10727 0.11272 0.12155 0.13338 0.14778 Eigenvalues --- 0.17251 0.19564 0.32245 0.35105 0.35383 Eigenvalues --- 0.39039 0.39200 0.39409 0.39705 0.39951 Eigenvalues --- 0.39962 0.40131 0.40259 0.40420 0.45225 Eigenvalues --- 0.52032 0.55635 Eigenvectors required to have negative eigenvalues: R7 R8 D5 R9 D42 1 0.43602 0.23305 -0.23044 0.22786 -0.22742 D9 D1 D14 D47 D38 1 -0.16608 -0.16500 -0.16325 -0.16054 -0.15703 RFO step: Lambda0=1.624911457D-05 Lambda=-2.29082729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00916658 RMS(Int)= 0.00009133 Iteration 2 RMS(Cart)= 0.00008474 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03220 0.00020 0.00000 0.00103 0.00103 2.03324 R2 2.62877 -0.00087 0.00000 -0.00507 -0.00510 2.62367 R3 2.62480 -0.00080 0.00000 0.00037 0.00037 2.62517 R4 5.44225 0.00086 0.00000 -0.00651 -0.00648 5.43577 R5 2.03453 -0.00048 0.00000 -0.00204 -0.00200 2.03253 R6 2.02991 0.00021 0.00000 0.00001 0.00001 2.02992 R7 3.81061 -0.00020 0.00000 0.00451 0.00445 3.81506 R8 4.64321 -0.00035 0.00000 -0.01747 -0.01749 4.62572 R9 4.63135 -0.00017 0.00000 0.00401 0.00401 4.63536 R10 2.03020 -0.00004 0.00000 -0.00035 -0.00035 2.02986 R11 2.03284 0.00014 0.00000 0.00054 0.00054 2.03339 R12 2.03348 -0.00013 0.00000 -0.00018 -0.00018 2.03330 R13 2.62094 0.00333 0.00000 0.00419 0.00421 2.62516 R14 2.62551 -0.00045 0.00000 0.00083 0.00083 2.62635 R15 2.03315 0.00037 0.00000 -0.00035 -0.00032 2.03283 R16 2.03021 -0.00003 0.00000 -0.00001 -0.00001 2.03019 R17 2.03071 -0.00019 0.00000 -0.00090 -0.00090 2.02982 R18 2.03328 0.00005 0.00000 0.00026 0.00026 2.03354 A1 2.06268 -0.00016 0.00000 -0.00054 -0.00054 2.06214 A2 2.07058 -0.00059 0.00000 -0.01011 -0.01012 2.06047 A3 2.13205 0.00024 0.00000 -0.00024 -0.00028 2.13177 A4 2.09577 0.00080 0.00000 0.00895 0.00895 2.10472 A5 1.17592 0.00040 0.00000 0.00247 0.00246 1.17838 A6 1.18225 0.00000 0.00000 -0.00041 -0.00034 1.18192 A7 2.08701 -0.00078 0.00000 -0.01290 -0.01290 2.07411 A8 2.06812 0.00015 0.00000 0.00733 0.00735 2.07547 A9 1.77115 0.00033 0.00000 0.00508 0.00507 1.77622 A10 2.21561 0.00048 0.00000 0.00788 0.00783 2.22345 A11 1.98373 0.00047 0.00000 0.00458 0.00459 1.98832 A12 1.50948 0.00015 0.00000 0.00587 0.00596 1.51545 A13 1.69230 -0.00019 0.00000 -0.00369 -0.00373 1.68857 A14 1.45112 -0.00015 0.00000 -0.01042 -0.01044 1.44068 A15 2.07121 0.00067 0.00000 0.00414 0.00414 2.07535 A16 2.08168 -0.00072 0.00000 -0.00663 -0.00663 2.07505 A17 1.98649 0.00010 0.00000 0.00070 0.00070 1.98719 A18 2.13537 -0.00004 0.00000 0.00537 0.00538 2.14075 A19 1.17232 -0.00046 0.00000 0.00600 0.00594 1.17826 A20 1.17797 0.00135 0.00000 0.00489 0.00489 1.18286 A21 2.05826 0.00024 0.00000 0.00395 0.00390 2.06216 A22 2.06777 -0.00094 0.00000 -0.00688 -0.00691 2.06086 A23 2.09914 0.00087 0.00000 0.00800 0.00796 2.10710 A24 1.77912 -0.00019 0.00000 -0.00336 -0.00334 1.77577 A25 1.69241 -0.00009 0.00000 -0.00901 -0.00903 1.68338 A26 2.22594 -0.00030 0.00000 -0.00446 -0.00461 2.22133 A27 1.51543 -0.00010 0.00000 -0.00475 -0.00467 1.51076 A28 1.45301 -0.00035 0.00000 -0.01776 -0.01769 1.43531 A29 2.06871 0.00081 0.00000 0.01194 0.01189 2.08060 A30 2.07172 0.00007 0.00000 0.00473 0.00465 2.07637 A31 1.98985 -0.00061 0.00000 -0.00251 -0.00274 1.98711 A32 2.07309 0.00035 0.00000 0.00295 0.00295 2.07604 A33 2.08259 -0.00093 0.00000 -0.00887 -0.00887 2.07372 A34 1.98330 0.00044 0.00000 0.00418 0.00418 1.98748 D1 0.32450 0.00004 0.00000 -0.00507 -0.00510 0.31940 D2 2.88000 -0.00011 0.00000 -0.00532 -0.00532 2.87468 D3 -1.57871 -0.00008 0.00000 -0.00403 -0.00403 -1.58273 D4 -1.59180 0.00018 0.00000 -0.00798 -0.00799 -1.59980 D5 3.11396 0.00006 0.00000 -0.01249 -0.01253 3.10143 D6 -0.61373 -0.00009 0.00000 -0.01274 -0.01275 -0.62648 D7 1.21075 -0.00006 0.00000 -0.01144 -0.01146 1.19929 D8 1.19765 0.00020 0.00000 -0.01539 -0.01542 1.18223 D9 2.34076 0.00050 0.00000 -0.00426 -0.00434 2.33642 D10 -1.38693 0.00036 0.00000 -0.00451 -0.00456 -1.39149 D11 0.43755 0.00039 0.00000 -0.00322 -0.00327 0.43428 D12 0.42445 0.00064 0.00000 -0.00717 -0.00724 0.41722 D13 -2.86865 -0.00015 0.00000 -0.00636 -0.00636 -2.87501 D14 -0.31127 -0.00003 0.00000 -0.00941 -0.00941 -0.32068 D15 0.62665 -0.00026 0.00000 -0.00084 -0.00084 0.62581 D16 -3.09916 -0.00014 0.00000 -0.00389 -0.00388 -3.10304 D17 1.39730 -0.00054 0.00000 -0.00787 -0.00788 1.38942 D18 -2.32851 -0.00042 0.00000 -0.01091 -0.01092 -2.33943 D19 3.11830 0.00034 0.00000 0.01678 0.01678 3.13508 D20 1.20598 0.00028 0.00000 0.01009 0.01011 1.21609 D21 -1.23818 -0.00008 0.00000 0.00996 0.00994 -1.22824 D22 1.19807 0.00037 0.00000 0.01610 0.01610 1.21417 D23 -0.71424 0.00032 0.00000 0.00941 0.00943 -0.70482 D24 3.12478 -0.00004 0.00000 0.00929 0.00926 3.13404 D25 -1.23191 -0.00042 0.00000 0.00451 0.00454 -1.22737 D26 3.13896 -0.00047 0.00000 -0.00219 -0.00213 3.13683 D27 0.69479 -0.00083 0.00000 -0.00231 -0.00229 0.69250 D28 -0.97923 0.00023 0.00000 0.01393 0.01392 -0.96531 D29 1.13881 0.00022 0.00000 0.01512 0.01507 1.15388 D30 1.13284 0.00042 0.00000 0.02185 0.02185 1.15469 D31 -3.03231 0.00041 0.00000 0.02304 0.02300 -3.00930 D32 0.44043 -0.00024 0.00000 -0.00643 -0.00643 0.43400 D33 0.43487 -0.00073 0.00000 -0.02046 -0.02038 0.41448 D34 2.35071 -0.00032 0.00000 -0.01943 -0.01945 2.33126 D35 -1.39038 -0.00004 0.00000 0.00473 0.00478 -1.38560 D36 -1.57917 0.00003 0.00000 -0.01410 -0.01414 -1.59331 D37 -1.58473 -0.00045 0.00000 -0.02813 -0.02810 -1.61283 D38 0.33111 -0.00004 0.00000 -0.02710 -0.02717 0.30395 D39 2.87320 0.00023 0.00000 -0.00294 -0.00293 2.87028 D40 1.19780 0.00036 0.00000 -0.00024 -0.00024 1.19755 D41 1.19223 -0.00013 0.00000 -0.01427 -0.01419 1.17804 D42 3.10808 0.00028 0.00000 -0.01324 -0.01326 3.09481 D43 -0.63302 0.00056 0.00000 0.01092 0.01097 -0.62204 D44 1.39415 -0.00047 0.00000 -0.00635 -0.00635 1.38780 D45 -2.33342 -0.00059 0.00000 -0.00818 -0.00818 -2.34160 D46 -2.86916 0.00020 0.00000 0.00319 0.00315 -2.86601 D47 -0.31355 0.00009 0.00000 0.00136 0.00132 -0.31223 D48 0.63901 -0.00037 0.00000 -0.01299 -0.01296 0.62605 D49 -3.08856 -0.00048 0.00000 -0.01482 -0.01479 -3.10335 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.039575 0.001800 NO RMS Displacement 0.009174 0.001200 NO Predicted change in Energy=-1.074398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142349 -0.321525 -2.891507 2 1 0 0.211679 -1.364999 -3.144501 3 6 0 1.278904 0.312029 -2.407288 4 1 0 2.238307 -0.144615 -2.574224 5 1 0 1.305460 1.385661 -2.385110 6 6 0 -1.118745 0.211184 -2.655546 7 1 0 -1.238418 1.278624 -2.647957 8 1 0 -1.983079 -0.321132 -3.012467 9 6 0 -0.171414 0.577479 -0.177191 10 1 0 -0.235733 1.618850 0.085743 11 6 0 1.086323 0.038323 -0.416376 12 1 0 1.957828 0.564704 -0.069113 13 1 0 1.200568 -1.029834 -0.429782 14 6 0 -1.315315 -0.047247 -0.659644 15 1 0 -1.350372 -1.120522 -0.684429 16 1 0 -2.271205 0.415870 -0.487029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 C 1.388386 2.120112 0.000000 4 H 2.127205 2.433469 1.075567 0.000000 5 H 2.126910 3.056004 1.074190 1.802141 0.000000 6 C 1.389178 2.119778 2.412576 3.376834 2.707269 7 H 2.127513 3.055827 2.707239 3.757481 2.559661 8 H 2.128867 2.433937 3.377524 4.247742 3.757819 9 C 2.876485 3.567198 2.673429 3.474758 2.776549 10 H 3.573796 4.420181 3.196422 4.038082 2.921433 11 C 2.673359 3.190137 2.018845 2.452925 2.395674 12 H 3.470918 4.028746 2.447825 2.618661 2.542321 13 H 2.771573 2.908596 2.391079 2.541484 3.109490 14 C 2.679780 3.200420 3.148541 4.037737 3.449481 15 H 2.781691 2.924333 3.454495 4.171610 4.028240 16 H 3.485758 4.049489 4.037506 5.000623 4.163622 6 7 8 9 10 6 C 0.000000 7 H 1.074154 0.000000 8 H 1.076023 1.801834 0.000000 9 C 2.678405 2.781149 3.482588 0.000000 10 H 3.205604 2.931595 4.051623 1.075977 0.000000 11 C 3.147394 3.452929 4.036102 1.389172 2.120854 12 H 4.034837 4.168465 4.997877 2.132021 2.438629 13 H 3.445774 4.024665 4.160303 2.128283 3.056837 14 C 2.022140 2.391074 2.461035 1.389803 2.120608 15 H 2.390061 3.102238 2.541477 2.128483 3.056100 16 H 2.464250 2.545703 2.646512 2.128671 2.432772 11 12 13 14 15 11 C 0.000000 12 H 1.075728 0.000000 13 H 1.074332 1.801687 0.000000 14 C 2.415443 3.381815 2.710715 0.000000 15 H 2.711504 3.763348 2.565222 1.074133 0.000000 16 H 3.379427 4.252237 3.761189 1.076104 1.802055 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 1.411210 0.015988 -0.277214 2 1 0 1.797622 0.018124 -1.281372 3 6 0 0.990781 -1.193111 0.260313 4 1 0 1.325552 -2.107926 -0.195631 5 1 0 0.839427 -1.265197 1.321341 6 6 0 0.963225 1.219298 0.253041 7 1 0 0.809652 1.294278 1.313513 8 1 0 1.278043 2.139534 -0.207263 9 6 0 -1.411291 -0.019647 0.276305 10 1 0 -1.806641 -0.027811 1.276983 11 6 0 -0.959731 -1.218996 -0.259846 12 1 0 -1.263450 -2.145005 0.195622 13 1 0 -0.800983 -1.287894 -1.320149 14 6 0 -0.994563 1.196185 -0.252508 15 1 0 -0.841694 1.276994 -1.312632 16 1 0 -1.335313 2.106604 0.209042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868386 4.0370175 2.4712329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7614790657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619297089 A.U. after 12 cycles Convg = 0.2868D-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 -0.001113761 -0.000561919 -0.000023891 2 1 0.000145210 0.000070133 -0.000254122 3 6 0.000277698 -0.000284278 -0.000110839 4 1 0.000472591 0.000164759 -0.000056558 5 1 0.000040908 0.000002166 0.000222009 6 6 0.000003548 0.000354283 -0.000211197 7 1 0.000006252 0.000075155 -0.000181955 8 1 -0.000143676 0.000100517 0.000270175 9 6 -0.000430340 0.000222302 0.000660020 10 1 0.000103005 0.000000856 -0.000187364 11 6 -0.000115742 0.000073787 -0.001132572 12 1 -0.000209022 0.000037787 0.000838194 13 1 -0.000065477 0.000090413 0.000105866 14 6 0.001050573 -0.000122220 0.000339114 15 1 0.000011481 -0.000076894 0.000149313 16 1 -0.000033246 -0.000146847 -0.000426191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132572 RMS 0.000373331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000784311 RMS 0.000234601 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08171 0.00243 0.01158 0.01707 0.01903 Eigenvalues --- 0.01982 0.02194 0.02310 0.02519 0.02704 Eigenvalues --- 0.03038 0.03535 0.03627 0.04352 0.06033 Eigenvalues --- 0.06134 0.07448 0.07600 0.09170 0.10081 Eigenvalues --- 0.10591 0.11727 0.12153 0.13563 0.14810 Eigenvalues --- 0.17272 0.19657 0.32095 0.35206 0.35468 Eigenvalues --- 0.39053 0.39213 0.39443 0.39709 0.39956 Eigenvalues --- 0.39987 0.40162 0.40261 0.40422 0.45252 Eigenvalues --- 0.52047 0.56068 Eigenvectors required to have negative eigenvalues: R7 R8 R9 D5 D42 1 0.44074 0.26012 0.24077 -0.22419 -0.21848 D1 D47 D9 D14 D17 1 -0.16598 -0.16586 -0.15591 -0.15230 0.14901 RFO step: Lambda0=2.591805561D-07 Lambda=-5.97852217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00951675 RMS(Int)= 0.00004798 Iteration 2 RMS(Cart)= 0.00005338 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00000 0.00000 -0.00016 -0.00016 2.03308 R2 2.62367 0.00078 0.00000 0.00253 0.00254 2.62621 R3 2.62517 0.00030 0.00000 -0.00048 -0.00048 2.62469 R4 5.43577 0.00000 0.00000 0.00535 0.00537 5.44113 R5 2.03253 0.00036 0.00000 0.00071 0.00072 2.03325 R6 2.02992 0.00001 0.00000 0.00010 0.00010 2.03002 R7 3.81506 -0.00010 0.00000 0.00352 0.00349 3.81855 R8 4.62572 0.00038 0.00000 0.01644 0.01644 4.64216 R9 4.63536 0.00004 0.00000 0.00302 0.00302 4.63837 R10 2.02986 0.00007 0.00000 0.00019 0.00019 2.03005 R11 2.03339 -0.00002 0.00000 -0.00012 -0.00012 2.03327 R12 2.03330 -0.00005 0.00000 -0.00039 -0.00039 2.03292 R13 2.62516 -0.00032 0.00000 0.00036 0.00035 2.62551 R14 2.62635 -0.00071 0.00000 -0.00216 -0.00216 2.62419 R15 2.03283 -0.00010 0.00000 0.00010 0.00012 2.03295 R16 2.03019 -0.00010 0.00000 -0.00029 -0.00029 2.02990 R17 2.02982 0.00007 0.00000 0.00021 0.00021 2.03002 R18 2.03354 -0.00010 0.00000 -0.00036 -0.00036 2.03319 A1 2.06214 -0.00005 0.00000 -0.00005 -0.00005 2.06209 A2 2.06047 0.00028 0.00000 0.00241 0.00242 2.06289 A3 2.13177 0.00008 0.00000 0.00422 0.00423 2.13600 A4 2.10472 -0.00023 0.00000 -0.00166 -0.00167 2.10305 A5 1.17838 -0.00017 0.00000 0.00159 0.00157 1.17994 A6 1.18192 -0.00002 0.00000 -0.00410 -0.00408 1.17784 A7 2.07411 0.00029 0.00000 0.00268 0.00269 2.07680 A8 2.07547 0.00000 0.00000 0.00141 0.00142 2.07689 A9 1.77622 0.00000 0.00000 0.00366 0.00365 1.77987 A10 2.22345 -0.00010 0.00000 0.00106 0.00099 2.22443 A11 1.98832 -0.00022 0.00000 -0.00231 -0.00233 1.98598 A12 1.51545 -0.00003 0.00000 0.00473 0.00472 1.52016 A13 1.68857 -0.00010 0.00000 -0.00698 -0.00699 1.68158 A14 1.44068 -0.00010 0.00000 -0.01051 -0.01048 1.43020 A15 2.07535 -0.00022 0.00000 -0.00034 -0.00034 2.07500 A16 2.07505 0.00041 0.00000 0.00308 0.00308 2.07813 A17 1.98719 -0.00014 0.00000 -0.00105 -0.00105 1.98614 A18 2.14075 0.00004 0.00000 0.00044 0.00043 2.14118 A19 1.17826 0.00018 0.00000 0.00272 0.00270 1.18096 A20 1.18286 -0.00075 0.00000 -0.00600 -0.00597 1.17689 A21 2.06216 0.00000 0.00000 0.00103 0.00104 2.06320 A22 2.06086 0.00058 0.00000 0.00339 0.00338 2.06424 A23 2.10710 -0.00065 0.00000 -0.00455 -0.00455 2.10256 A24 1.77577 -0.00003 0.00000 0.00302 0.00301 1.77878 A25 1.68338 0.00004 0.00000 -0.00210 -0.00210 1.68128 A26 2.22133 0.00006 0.00000 0.00272 0.00269 2.22402 A27 1.51076 0.00022 0.00000 0.01127 0.01129 1.52205 A28 1.43531 0.00009 0.00000 -0.00535 -0.00534 1.42997 A29 2.08060 -0.00027 0.00000 -0.00437 -0.00439 2.07620 A30 2.07637 0.00000 0.00000 -0.00010 -0.00010 2.07627 A31 1.98711 0.00010 0.00000 -0.00040 -0.00041 1.98670 A32 2.07604 -0.00028 0.00000 -0.00154 -0.00154 2.07450 A33 2.07372 0.00054 0.00000 0.00444 0.00444 2.07815 A34 1.98748 -0.00016 0.00000 -0.00127 -0.00127 1.98621 D1 0.31940 0.00000 0.00000 -0.00779 -0.00779 0.31161 D2 2.87468 0.00006 0.00000 -0.00531 -0.00530 2.86938 D3 -1.58273 -0.00006 0.00000 -0.01087 -0.01089 -1.59362 D4 -1.59980 -0.00016 0.00000 -0.01863 -0.01861 -1.61841 D5 3.10143 0.00007 0.00000 -0.00511 -0.00511 3.09632 D6 -0.62648 0.00013 0.00000 -0.00263 -0.00262 -0.62910 D7 1.19929 0.00001 0.00000 -0.00819 -0.00821 1.19108 D8 1.18223 -0.00010 0.00000 -0.01595 -0.01593 1.16629 D9 2.33642 0.00003 0.00000 -0.00229 -0.00229 2.33413 D10 -1.39149 0.00009 0.00000 0.00019 0.00020 -1.39129 D11 0.43428 -0.00002 0.00000 -0.00537 -0.00539 0.42889 D12 0.41722 -0.00013 0.00000 -0.01313 -0.01311 0.40410 D13 -2.87501 0.00009 0.00000 -0.00040 -0.00040 -2.87541 D14 -0.32068 0.00014 0.00000 0.00235 0.00236 -0.31832 D15 0.62581 0.00009 0.00000 -0.00259 -0.00258 0.62323 D16 -3.10304 0.00014 0.00000 0.00016 0.00017 -3.10287 D17 1.38942 0.00006 0.00000 -0.00316 -0.00317 1.38625 D18 -2.33943 0.00012 0.00000 -0.00041 -0.00042 -2.33985 D19 3.13508 -0.00005 0.00000 0.01325 0.01325 -3.13486 D20 1.21609 -0.00014 0.00000 0.01065 0.01064 1.22674 D21 -1.22824 0.00024 0.00000 0.01404 0.01405 -1.21418 D22 1.21417 0.00011 0.00000 0.01338 0.01338 1.22755 D23 -0.70482 0.00003 0.00000 0.01078 0.01077 -0.69404 D24 3.13404 0.00041 0.00000 0.01417 0.01418 -3.13496 D25 -1.22737 0.00026 0.00000 0.01315 0.01314 -1.21423 D26 3.13683 0.00018 0.00000 0.01055 0.01054 -3.13582 D27 0.69250 0.00056 0.00000 0.01394 0.01395 0.70645 D28 -0.96531 0.00001 0.00000 0.01363 0.01363 -0.95168 D29 1.15388 0.00002 0.00000 0.01364 0.01364 1.16753 D30 1.15469 -0.00002 0.00000 0.01388 0.01387 1.16856 D31 -3.00930 -0.00001 0.00000 0.01389 0.01388 -2.99542 D32 0.43400 0.00010 0.00000 -0.00526 -0.00528 0.42871 D33 0.41448 0.00025 0.00000 -0.01048 -0.01051 0.40397 D34 2.33126 0.00036 0.00000 0.00469 0.00466 2.33592 D35 -1.38560 0.00008 0.00000 -0.00459 -0.00460 -1.39020 D36 -1.59331 -0.00002 0.00000 -0.00663 -0.00664 -1.59995 D37 -1.61283 0.00013 0.00000 -0.01185 -0.01186 -1.62469 D38 0.30395 0.00024 0.00000 0.00331 0.00330 0.30725 D39 2.87028 -0.00004 0.00000 -0.00597 -0.00596 2.86432 D40 1.19755 -0.00013 0.00000 -0.00631 -0.00633 1.19123 D41 1.17804 0.00002 0.00000 -0.01154 -0.01155 1.16649 D42 3.09481 0.00013 0.00000 0.00363 0.00362 3.09843 D43 -0.62204 -0.00016 0.00000 -0.00565 -0.00565 -0.62769 D44 1.38780 0.00022 0.00000 -0.00010 -0.00010 1.38771 D45 -2.34160 0.00036 0.00000 0.00246 0.00247 -2.33913 D46 -2.86601 -0.00014 0.00000 -0.00261 -0.00261 -2.86863 D47 -0.31223 0.00000 0.00000 -0.00005 -0.00005 -0.31228 D48 0.62605 0.00009 0.00000 -0.00247 -0.00247 0.62359 D49 -3.10335 0.00023 0.00000 0.00010 0.00009 -3.10325 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.034679 0.001800 NO RMS Displacement 0.009513 0.001200 NO Predicted change in Energy=-2.991146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136998 -0.322918 -2.893756 2 1 0 0.200447 -1.365719 -3.150682 3 6 0 1.279181 0.303815 -2.410052 4 1 0 2.236782 -0.158648 -2.573737 5 1 0 1.314481 1.377251 -2.388080 6 6 0 -1.119330 0.218552 -2.653826 7 1 0 -1.230344 1.286990 -2.641995 8 1 0 -1.990340 -0.304543 -3.007942 9 6 0 -0.174056 0.579917 -0.177390 10 1 0 -0.244067 1.621029 0.084280 11 6 0 1.086276 0.045764 -0.415213 12 1 0 1.952443 0.578138 -0.063568 13 1 0 1.206017 -1.021698 -0.421752 14 6 0 -1.310492 -0.054449 -0.661618 15 1 0 -1.334307 -1.128149 -0.686087 16 1 0 -2.272552 0.397518 -0.495004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389729 2.121213 0.000000 4 H 2.130373 2.436502 1.075948 0.000000 5 H 2.129026 3.057207 1.074241 1.801137 0.000000 6 C 1.388926 2.120988 2.412374 3.378192 2.708623 7 H 2.127161 3.056598 2.705207 3.757059 2.559053 8 H 2.130479 2.438445 3.378955 4.251868 3.759588 9 C 2.879325 3.572984 2.678229 3.478519 2.781841 10 H 3.576707 4.425294 3.205780 4.048075 2.932757 11 C 2.679595 3.203087 2.020689 2.454521 2.391054 12 H 3.481049 4.047016 2.456526 2.631473 2.539475 13 H 2.782426 2.928579 2.390747 2.537394 3.103734 14 C 2.673900 3.193400 3.145120 4.031154 3.452669 15 H 2.772533 2.913097 3.442803 4.154014 4.023666 16 H 3.475482 4.034521 4.036211 4.996453 4.172580 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.075958 1.801247 0.000000 9 C 2.675232 2.773080 3.477525 0.000000 10 H 3.198476 2.918372 4.039695 1.075773 0.000000 11 C 3.147370 3.444695 4.038629 1.389358 2.121501 12 H 4.034170 4.157029 4.999400 2.129544 2.436008 13 H 3.453637 4.024347 4.173654 2.128258 3.056602 14 C 2.019893 2.393277 2.455601 1.388662 2.121521 15 H 2.394121 3.109547 2.549455 2.126603 3.056152 16 H 2.454071 2.546945 2.624385 2.130219 2.438708 11 12 13 14 15 11 C 0.000000 12 H 1.075789 0.000000 13 H 1.074177 1.801367 0.000000 14 C 2.411484 3.377066 2.706644 0.000000 15 H 2.703824 3.755219 2.556257 1.074242 0.000000 16 H 3.378139 4.250805 3.757657 1.075916 1.801244 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 1.412831 -0.014413 -0.277314 2 1 0 1.803113 -0.016046 -1.279884 3 6 0 0.963647 -1.217735 0.253342 4 1 0 1.272970 -2.139070 -0.208315 5 1 0 0.810847 -1.294425 1.313891 6 6 0 0.990313 1.194481 0.260431 7 1 0 0.834441 1.264509 1.321009 8 1 0 1.323940 2.112457 -0.190900 9 6 0 -1.412305 0.018050 0.277723 10 1 0 -1.807676 0.025850 1.278177 11 6 0 -0.992409 -1.195288 -0.253139 12 1 0 -1.325211 -2.108564 0.207830 13 1 0 -0.841068 -1.274513 -1.313645 14 6 0 -0.961110 1.215981 -0.260578 15 1 0 -0.804733 1.281473 -1.321358 16 1 0 -1.272429 2.141878 0.190410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914646 4.0340832 2.4720205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7737560917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619313577 A.U. after 10 cycles Convg = 0.9958D-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 0.000748219 0.000137007 0.000267736 2 1 -0.000038791 0.000014824 -0.000056080 3 6 -0.000081126 -0.000146386 0.000056477 4 1 0.000027897 0.000041217 -0.000257355 5 1 -0.000205991 -0.000010098 -0.000119042 6 6 -0.000236372 -0.000047379 0.000074885 7 1 0.000016294 -0.000011840 0.000030555 8 1 0.000043508 -0.000071144 -0.000079284 9 6 0.000554052 -0.000119667 0.000380001 10 1 -0.000034334 0.000079909 -0.000246698 11 6 -0.000148330 0.000110924 -0.000157583 12 1 0.000158952 -0.000032391 0.000163960 13 1 -0.000125886 -0.000042684 0.000024833 14 6 -0.000647574 0.000055763 -0.000126114 15 1 -0.000005923 0.000005209 -0.000177673 16 1 -0.000024595 0.000036735 0.000221381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748219 RMS 0.000207955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000539029 RMS 0.000120320 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 13 14 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08272 0.00300 0.01235 0.01671 0.01902 Eigenvalues --- 0.01982 0.02203 0.02364 0.02578 0.02677 Eigenvalues --- 0.03055 0.03570 0.03627 0.04357 0.06012 Eigenvalues --- 0.06156 0.07456 0.07596 0.09154 0.10084 Eigenvalues --- 0.10676 0.12102 0.12197 0.13629 0.14840 Eigenvalues --- 0.17570 0.19731 0.32115 0.35238 0.35478 Eigenvalues --- 0.39059 0.39217 0.39453 0.39710 0.39955 Eigenvalues --- 0.39997 0.40178 0.40262 0.40427 0.45208 Eigenvalues --- 0.52103 0.56325 Eigenvectors required to have negative eigenvalues: R7 R8 R9 D5 D42 1 0.44001 0.26419 0.24557 -0.22208 -0.21478 D47 D1 D9 D14 R2 1 -0.16817 -0.16613 -0.15319 -0.15101 -0.15073 RFO step: Lambda0=2.150754039D-08 Lambda=-1.86158528D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590282 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62621 -0.00044 0.00000 -0.00069 -0.00069 2.62552 R3 2.62469 0.00011 0.00000 0.00018 0.00018 2.62487 R4 5.44113 0.00002 0.00000 0.00058 0.00059 5.44172 R5 2.03325 -0.00005 0.00000 0.00002 0.00003 2.03328 R6 2.03002 -0.00002 0.00000 0.00001 0.00001 2.03003 R7 3.81855 -0.00003 0.00000 0.00115 0.00113 3.81968 R8 4.64216 0.00003 0.00000 0.00226 0.00225 4.64441 R9 4.63837 0.00014 0.00000 0.00590 0.00589 4.64426 R10 2.03005 -0.00001 0.00000 -0.00010 -0.00010 2.02995 R11 2.03327 0.00003 0.00000 -0.00001 -0.00001 2.03326 R12 2.03292 0.00002 0.00000 0.00008 0.00008 2.03300 R13 2.62551 0.00001 0.00000 0.00012 0.00012 2.62563 R14 2.62419 0.00054 0.00000 0.00069 0.00069 2.62488 R15 2.03295 0.00016 0.00000 0.00034 0.00035 2.03330 R16 2.02990 0.00003 0.00000 0.00013 0.00013 2.03002 R17 2.03002 0.00000 0.00000 -0.00004 -0.00004 2.02998 R18 2.03319 0.00007 0.00000 0.00009 0.00009 2.03328 A1 2.06209 0.00003 0.00000 0.00054 0.00055 2.06264 A2 2.06289 -0.00012 0.00000 0.00059 0.00058 2.06347 A3 2.13600 0.00001 0.00000 0.00169 0.00169 2.13769 A4 2.10305 0.00011 0.00000 -0.00027 -0.00027 2.10277 A5 1.17994 0.00008 0.00000 -0.00111 -0.00113 1.17882 A6 1.17784 0.00001 0.00000 0.00150 0.00151 1.17935 A7 2.07680 -0.00004 0.00000 0.00046 0.00047 2.07727 A8 2.07689 -0.00010 0.00000 -0.00208 -0.00207 2.07482 A9 1.77987 -0.00001 0.00000 -0.00278 -0.00279 1.77708 A10 2.22443 0.00003 0.00000 -0.00273 -0.00277 2.22167 A11 1.98598 0.00007 0.00000 0.00075 0.00074 1.98672 A12 1.52016 0.00006 0.00000 -0.00132 -0.00131 1.51885 A13 1.68158 0.00003 0.00000 0.00159 0.00158 1.68316 A14 1.43020 0.00008 0.00000 0.00631 0.00633 1.43653 A15 2.07500 0.00005 0.00000 -0.00033 -0.00033 2.07468 A16 2.07813 -0.00015 0.00000 -0.00076 -0.00076 2.07737 A17 1.98614 0.00008 0.00000 0.00045 0.00045 1.98659 A18 2.14118 -0.00005 0.00000 -0.00363 -0.00364 2.13754 A19 1.18096 -0.00014 0.00000 -0.00207 -0.00208 1.17888 A20 1.17689 0.00036 0.00000 0.00241 0.00242 1.17931 A21 2.06320 0.00000 0.00000 -0.00040 -0.00040 2.06280 A22 2.06424 -0.00029 0.00000 -0.00071 -0.00071 2.06353 A23 2.10256 0.00030 0.00000 0.00003 0.00003 2.10258 A24 1.77878 0.00010 0.00000 -0.00183 -0.00184 1.77694 A25 1.68128 -0.00001 0.00000 0.00222 0.00221 1.68349 A26 2.22402 0.00006 0.00000 -0.00243 -0.00247 2.22156 A27 1.52205 -0.00004 0.00000 -0.00314 -0.00312 1.51892 A28 1.42997 0.00003 0.00000 0.00684 0.00685 1.43682 A29 2.07620 0.00005 0.00000 0.00103 0.00104 2.07725 A30 2.07627 -0.00007 0.00000 -0.00145 -0.00144 2.07483 A31 1.98670 -0.00003 0.00000 -0.00010 -0.00011 1.98659 A32 2.07450 0.00018 0.00000 0.00015 0.00015 2.07464 A33 2.07815 -0.00023 0.00000 -0.00055 -0.00055 2.07760 A34 1.98621 0.00003 0.00000 0.00032 0.00032 1.98653 D1 0.31161 0.00006 0.00000 0.00418 0.00418 0.31579 D2 2.86938 -0.00005 0.00000 0.00283 0.00283 2.87221 D3 -1.59362 -0.00006 0.00000 0.00224 0.00224 -1.59139 D4 -1.61841 -0.00001 0.00000 0.00814 0.00813 -1.61028 D5 3.09632 0.00009 0.00000 0.00699 0.00699 3.10331 D6 -0.62910 -0.00002 0.00000 0.00564 0.00565 -0.62345 D7 1.19108 -0.00003 0.00000 0.00506 0.00505 1.19613 D8 1.16629 0.00002 0.00000 0.01095 0.01094 1.17724 D9 2.33413 0.00010 0.00000 0.00558 0.00557 2.33970 D10 -1.39129 -0.00001 0.00000 0.00423 0.00422 -1.38707 D11 0.42889 -0.00002 0.00000 0.00364 0.00363 0.43252 D12 0.40410 0.00003 0.00000 0.00954 0.00952 0.41362 D13 -2.87541 0.00003 0.00000 0.00449 0.00449 -2.87092 D14 -0.31832 0.00000 0.00000 0.00346 0.00346 -0.31486 D15 0.62323 -0.00004 0.00000 0.00168 0.00168 0.62491 D16 -3.10287 -0.00006 0.00000 0.00065 0.00065 -3.10222 D17 1.38625 -0.00002 0.00000 0.00207 0.00206 1.38832 D18 -2.33985 -0.00004 0.00000 0.00104 0.00104 -2.33881 D19 -3.13486 0.00001 0.00000 -0.00917 -0.00917 3.13916 D20 1.22674 0.00008 0.00000 -0.00832 -0.00833 1.21841 D21 -1.21418 -0.00014 0.00000 -0.00798 -0.00798 -1.22216 D22 1.22755 -0.00007 0.00000 -0.00888 -0.00889 1.21866 D23 -0.69404 0.00000 0.00000 -0.00803 -0.00805 -0.70209 D24 -3.13496 -0.00021 0.00000 -0.00770 -0.00771 3.14052 D25 -1.21423 -0.00013 0.00000 -0.00803 -0.00802 -1.22225 D26 -3.13582 -0.00006 0.00000 -0.00718 -0.00718 3.14019 D27 0.70645 -0.00028 0.00000 -0.00684 -0.00684 0.69961 D28 -0.95168 -0.00001 0.00000 -0.01007 -0.01008 -0.96176 D29 1.16753 -0.00006 0.00000 -0.01137 -0.01138 1.15615 D30 1.16856 -0.00011 0.00000 -0.01248 -0.01249 1.15607 D31 -2.99542 -0.00016 0.00000 -0.01378 -0.01379 -3.00921 D32 0.42871 -0.00005 0.00000 0.00377 0.00376 0.43247 D33 0.40397 -0.00004 0.00000 0.00965 0.00963 0.41360 D34 2.33592 0.00001 0.00000 0.00375 0.00374 2.33966 D35 -1.39020 -0.00007 0.00000 0.00277 0.00277 -1.38744 D36 -1.59995 0.00006 0.00000 0.00869 0.00869 -1.59126 D37 -1.62469 0.00007 0.00000 0.01457 0.01456 -1.61013 D38 0.30725 0.00012 0.00000 0.00867 0.00867 0.31592 D39 2.86432 0.00004 0.00000 0.00769 0.00770 2.87202 D40 1.19123 0.00003 0.00000 0.00512 0.00512 1.19634 D41 1.16649 0.00003 0.00000 0.01100 0.01099 1.17747 D42 3.09843 0.00009 0.00000 0.00510 0.00510 3.10353 D43 -0.62769 0.00000 0.00000 0.00412 0.00413 -0.62356 D44 1.38771 -0.00018 0.00000 0.00042 0.00042 1.38812 D45 -2.33913 -0.00020 0.00000 0.00036 0.00036 -2.33877 D46 -2.86863 -0.00004 0.00000 -0.00268 -0.00268 -2.87130 D47 -0.31228 -0.00005 0.00000 -0.00273 -0.00273 -0.31501 D48 0.62359 -0.00006 0.00000 0.00084 0.00084 0.62442 D49 -3.10325 -0.00007 0.00000 0.00078 0.00078 -3.10247 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.021694 0.001800 NO RMS Displacement 0.005911 0.001200 NO Predicted change in Energy=-9.329790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139677 -0.323429 -2.892945 2 1 0 0.207387 -1.365699 -3.150905 3 6 0 1.278856 0.308223 -2.409603 4 1 0 2.239146 -0.147168 -2.577423 5 1 0 1.305940 1.381852 -2.385195 6 6 0 -1.118784 0.213928 -2.654408 7 1 0 -1.233586 1.281945 -2.645844 8 1 0 -1.987287 -0.313704 -3.007937 9 6 0 -0.172227 0.580250 -0.176629 10 1 0 -0.237728 1.622611 0.081397 11 6 0 1.085824 0.040988 -0.415379 12 1 0 1.954983 0.566961 -0.060926 13 1 0 1.199081 -1.027223 -0.425117 14 6 0 -1.311922 -0.049934 -0.659706 15 1 0 -1.340486 -1.123519 -0.683065 16 1 0 -2.271737 0.406768 -0.492734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389364 2.121223 0.000000 4 H 2.130350 2.437569 1.075965 0.000000 5 H 2.127431 3.056496 1.074248 1.801590 0.000000 6 C 1.389020 2.121429 2.411949 3.378167 2.704776 7 H 2.127001 3.056387 2.704867 3.755917 2.554821 8 H 2.130092 2.437976 3.378237 4.251566 3.756070 9 C 2.879635 3.574513 2.676905 3.479608 2.775844 10 H 3.574383 4.424466 3.198863 4.041825 2.919752 11 C 2.677000 3.198988 2.021288 2.457639 2.393019 12 H 3.479722 4.041935 2.457718 2.631252 2.547063 13 H 2.776299 2.920264 2.393317 2.547284 3.107566 14 C 2.677555 3.200877 3.146832 4.036977 3.446814 15 H 2.777517 2.923148 3.448445 4.166008 4.022152 16 H 3.479816 4.043954 4.036187 5.000084 4.163169 6 7 8 9 10 6 C 0.000000 7 H 1.074203 0.000000 8 H 1.075953 1.801464 0.000000 9 C 2.677602 2.777748 3.479928 0.000000 10 H 3.200825 2.923291 4.044040 1.075818 0.000000 11 C 3.146976 3.448856 4.036233 1.389424 2.121346 12 H 4.037181 4.166530 5.000193 2.130396 2.437752 13 H 3.447128 4.022654 4.163292 2.127487 3.056566 14 C 2.021327 2.392652 2.457617 1.389029 2.121446 15 H 2.392511 3.106475 2.545423 2.127002 3.056422 16 H 2.457503 2.545501 2.631774 2.130249 2.438257 11 12 13 14 15 11 C 0.000000 12 H 1.075975 0.000000 13 H 1.074243 1.801513 0.000000 14 C 2.411877 3.378130 2.704674 0.000000 15 H 2.704573 3.755649 2.554449 1.074220 0.000000 16 H 3.378313 4.251739 3.755992 1.075965 1.801453 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 1.412730 -0.001373 -0.277961 2 1 0 1.804342 -0.002860 -1.280005 3 6 0 0.976166 -1.206711 0.257673 4 1 0 1.298970 -2.127126 -0.196568 5 1 0 0.820992 -1.277190 1.318316 6 6 0 0.978748 1.205237 0.256015 7 1 0 0.825071 1.277627 1.316701 8 1 0 1.302559 2.124437 -0.199936 9 6 0 -1.412701 0.001062 0.278124 10 1 0 -1.804157 0.000342 1.280195 11 6 0 -0.978313 -1.205046 -0.257703 12 1 0 -1.302762 -2.124928 0.196469 13 1 0 -0.823615 -1.275775 -1.318393 14 6 0 -0.976635 1.206830 -0.256076 15 1 0 -0.822656 1.278673 -1.316772 16 1 0 -1.298715 2.126808 0.199562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915630 4.0315919 2.4713636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7483113811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619321930 A.U. after 11 cycles Convg = 0.6937D-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 0.000191631 0.000050939 0.000055661 2 1 -0.000041916 0.000007161 -0.000002791 3 6 -0.000021715 -0.000103343 0.000147950 4 1 0.000011808 -0.000001048 -0.000014439 5 1 0.000009769 -0.000016969 -0.000023449 6 6 -0.000120473 0.000023620 -0.000020481 7 1 -0.000010471 0.000021035 0.000017623 8 1 -0.000015491 -0.000012956 -0.000015708 9 6 0.000215447 -0.000120775 -0.000024965 10 1 -0.000033594 0.000007597 0.000000888 11 6 -0.000037700 0.000150223 -0.000114355 12 1 0.000004934 0.000010738 0.000002276 13 1 -0.000008842 0.000011455 0.000001143 14 6 -0.000138584 -0.000038785 -0.000028928 15 1 -0.000004471 -0.000009818 -0.000001847 16 1 -0.000000333 0.000020927 0.000021423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215447 RMS 0.000067448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141746 RMS 0.000030415 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08231 0.00429 0.01286 0.01628 0.01910 Eigenvalues --- 0.01987 0.02181 0.02309 0.02552 0.02675 Eigenvalues --- 0.03058 0.03556 0.03642 0.04382 0.05996 Eigenvalues --- 0.06165 0.07474 0.07595 0.09135 0.10059 Eigenvalues --- 0.10625 0.12141 0.12465 0.13878 0.14905 Eigenvalues --- 0.17588 0.19794 0.32026 0.35250 0.35494 Eigenvalues --- 0.39062 0.39224 0.39469 0.39712 0.39955 Eigenvalues --- 0.40005 0.40194 0.40264 0.40432 0.45296 Eigenvalues --- 0.52181 0.56465 Eigenvectors required to have negative eigenvalues: R7 R8 R9 D5 D42 1 0.43537 0.25968 0.23984 -0.22341 -0.21817 D47 D1 D14 D9 D17 1 -0.16731 -0.16285 -0.15385 -0.15324 0.14880 RFO step: Lambda0=3.308075470D-08 Lambda=-1.07888812D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125175 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62552 -0.00004 0.00000 -0.00036 -0.00036 2.62516 R3 2.62487 0.00014 0.00000 0.00044 0.00044 2.62531 R4 5.44172 -0.00004 0.00000 -0.00018 -0.00018 5.44154 R5 2.03328 0.00002 0.00000 0.00003 0.00003 2.03331 R6 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R7 3.81968 -0.00006 0.00000 -0.00011 -0.00011 3.81957 R8 4.64441 -0.00003 0.00000 0.00058 0.00058 4.64499 R9 4.64426 -0.00002 0.00000 -0.00013 -0.00013 4.64413 R10 2.02995 0.00002 0.00000 0.00006 0.00006 2.03001 R11 2.03326 0.00002 0.00000 0.00007 0.00007 2.03332 R12 2.03300 0.00001 0.00000 0.00005 0.00005 2.03305 R13 2.62563 -0.00008 0.00000 -0.00037 -0.00037 2.62526 R14 2.62488 0.00013 0.00000 0.00041 0.00041 2.62529 R15 2.03330 0.00003 0.00000 0.00009 0.00009 2.03339 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R17 2.02998 0.00001 0.00000 0.00002 0.00002 2.03001 R18 2.03328 0.00001 0.00000 0.00004 0.00004 2.03332 A1 2.06264 0.00000 0.00000 0.00018 0.00018 2.06282 A2 2.06347 -0.00004 0.00000 -0.00072 -0.00072 2.06275 A3 2.13769 -0.00001 0.00000 -0.00019 -0.00019 2.13750 A4 2.10277 0.00004 0.00000 0.00049 0.00049 2.10327 A5 1.17882 -0.00001 0.00000 0.00053 0.00052 1.17934 A6 1.17935 0.00005 0.00000 -0.00020 -0.00020 1.17915 A7 2.07727 0.00000 0.00000 -0.00021 -0.00021 2.07707 A8 2.07482 -0.00002 0.00000 -0.00013 -0.00013 2.07468 A9 1.77708 0.00001 0.00000 0.00055 0.00055 1.77763 A10 2.22167 0.00002 0.00000 0.00043 0.00043 2.22210 A11 1.98672 0.00000 0.00000 0.00005 0.00005 1.98677 A12 1.51885 0.00001 0.00000 0.00094 0.00094 1.51979 A13 1.68316 0.00000 0.00000 -0.00002 -0.00002 1.68314 A14 1.43653 0.00000 0.00000 -0.00088 -0.00088 1.43565 A15 2.07468 0.00002 0.00000 0.00019 0.00019 2.07487 A16 2.07737 -0.00001 0.00000 -0.00019 -0.00019 2.07718 A17 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A18 2.13754 -0.00001 0.00000 0.00022 0.00022 2.13776 A19 1.17888 0.00000 0.00000 0.00036 0.00036 1.17924 A20 1.17931 0.00007 0.00000 -0.00011 -0.00010 1.17921 A21 2.06280 -0.00001 0.00000 0.00007 0.00007 2.06287 A22 2.06353 -0.00005 0.00000 -0.00088 -0.00088 2.06264 A23 2.10258 0.00007 0.00000 0.00078 0.00078 2.10336 A24 1.77694 0.00003 0.00000 0.00078 0.00078 1.77773 A25 1.68349 -0.00001 0.00000 -0.00049 -0.00049 1.68301 A26 2.22156 0.00003 0.00000 0.00075 0.00075 2.22231 A27 1.51892 0.00000 0.00000 0.00127 0.00127 1.52019 A28 1.43682 -0.00001 0.00000 -0.00141 -0.00141 1.43541 A29 2.07725 0.00000 0.00000 -0.00017 -0.00017 2.07708 A30 2.07483 -0.00002 0.00000 -0.00022 -0.00022 2.07461 A31 1.98659 0.00001 0.00000 -0.00001 -0.00001 1.98657 A32 2.07464 0.00002 0.00000 0.00025 0.00025 2.07489 A33 2.07760 -0.00004 0.00000 -0.00044 -0.00044 2.07716 A34 1.98653 0.00001 0.00000 0.00001 0.00001 1.98654 D1 0.31579 0.00002 0.00000 -0.00082 -0.00082 0.31497 D2 2.87221 -0.00001 0.00000 -0.00134 -0.00134 2.87088 D3 -1.59139 -0.00001 0.00000 -0.00106 -0.00106 -1.59245 D4 -1.61028 -0.00002 0.00000 -0.00243 -0.00243 -1.61271 D5 3.10331 0.00003 0.00000 -0.00113 -0.00113 3.10218 D6 -0.62345 0.00000 0.00000 -0.00165 -0.00165 -0.62510 D7 1.19613 0.00000 0.00000 -0.00137 -0.00137 1.19476 D8 1.17724 -0.00001 0.00000 -0.00274 -0.00274 1.17450 D9 2.33970 0.00001 0.00000 -0.00087 -0.00087 2.33882 D10 -1.38707 -0.00003 0.00000 -0.00139 -0.00139 -1.38846 D11 0.43252 -0.00002 0.00000 -0.00111 -0.00111 0.43140 D12 0.41362 -0.00003 0.00000 -0.00248 -0.00248 0.41114 D13 -2.87092 0.00000 0.00000 -0.00064 -0.00064 -2.87156 D14 -0.31486 0.00001 0.00000 -0.00080 -0.00080 -0.31566 D15 0.62491 -0.00002 0.00000 -0.00051 -0.00051 0.62440 D16 -3.10222 -0.00001 0.00000 -0.00067 -0.00067 -3.10288 D17 1.38832 -0.00001 0.00000 -0.00048 -0.00048 1.38784 D18 -2.33881 -0.00001 0.00000 -0.00064 -0.00064 -2.33945 D19 3.13916 0.00001 0.00000 0.00293 0.00293 -3.14110 D20 1.21841 0.00003 0.00000 0.00270 0.00270 1.22111 D21 -1.22216 -0.00001 0.00000 0.00176 0.00176 -1.22040 D22 1.21866 0.00001 0.00000 0.00240 0.00240 1.22106 D23 -0.70209 0.00003 0.00000 0.00217 0.00217 -0.69992 D24 3.14052 -0.00001 0.00000 0.00123 0.00123 -3.14143 D25 -1.22225 -0.00001 0.00000 0.00199 0.00199 -1.22026 D26 3.14019 0.00001 0.00000 0.00177 0.00177 -3.14123 D27 0.69961 -0.00003 0.00000 0.00083 0.00083 0.70044 D28 -0.96176 0.00003 0.00000 0.00276 0.00276 -0.95900 D29 1.15615 0.00001 0.00000 0.00258 0.00258 1.15873 D30 1.15607 0.00002 0.00000 0.00275 0.00275 1.15882 D31 -3.00921 0.00000 0.00000 0.00257 0.00257 -3.00664 D32 0.43247 -0.00001 0.00000 -0.00106 -0.00106 0.43141 D33 0.41360 -0.00002 0.00000 -0.00258 -0.00258 0.41102 D34 2.33966 0.00001 0.00000 -0.00015 -0.00015 2.33951 D35 -1.38744 -0.00001 0.00000 -0.00089 -0.00089 -1.38832 D36 -1.59126 0.00000 0.00000 -0.00143 -0.00143 -1.59269 D37 -1.61013 -0.00001 0.00000 -0.00296 -0.00296 -1.61309 D38 0.31592 0.00002 0.00000 -0.00052 -0.00052 0.31540 D39 2.87202 0.00000 0.00000 -0.00126 -0.00126 2.87076 D40 1.19634 0.00001 0.00000 -0.00172 -0.00172 1.19462 D41 1.17747 0.00000 0.00000 -0.00325 -0.00325 1.17423 D42 3.10353 0.00003 0.00000 -0.00081 -0.00081 3.10272 D43 -0.62356 0.00001 0.00000 -0.00155 -0.00155 -0.62512 D44 1.38812 -0.00001 0.00000 -0.00035 -0.00035 1.38777 D45 -2.33877 -0.00002 0.00000 -0.00069 -0.00069 -2.33946 D46 -2.87130 0.00002 0.00000 0.00003 0.00003 -2.87128 D47 -0.31501 0.00001 0.00000 -0.00030 -0.00030 -0.31532 D48 0.62442 0.00000 0.00000 0.00013 0.00013 0.62455 D49 -3.10247 -0.00001 0.00000 -0.00020 -0.00020 -3.10268 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004899 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-5.229837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139554 -0.323170 -2.893019 2 1 0 0.206000 -1.365469 -3.151193 3 6 0 1.279272 0.307180 -2.409792 4 1 0 2.238930 -0.149712 -2.577245 5 1 0 1.307789 1.380782 -2.386445 6 6 0 -1.118858 0.214792 -2.654239 7 1 0 -1.233262 1.282874 -2.644771 8 1 0 -1.987491 -0.312144 -3.008589 9 6 0 -0.172454 0.579727 -0.176554 10 1 0 -0.239372 1.621931 0.081847 11 6 0 1.086124 0.042212 -0.415338 12 1 0 1.954540 0.569554 -0.060951 13 1 0 1.200726 -1.025860 -0.424234 14 6 0 -1.312076 -0.050862 -0.659900 15 1 0 -1.340346 -1.124453 -0.683964 16 1 0 -2.271937 0.405467 -0.492033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389174 2.121165 0.000000 4 H 2.130065 2.437270 1.075981 0.000000 5 H 2.127167 3.056252 1.074235 1.801621 0.000000 6 C 1.389252 2.121188 2.412325 3.378392 2.705524 7 H 2.127352 3.056413 2.705553 3.756724 2.556024 8 H 2.130212 2.437464 3.378441 4.251480 3.756586 9 C 2.879541 3.574282 2.677525 3.479967 2.777846 10 H 3.574469 4.424416 3.200486 4.043695 2.923068 11 C 2.677387 3.200170 2.021228 2.457568 2.392941 12 H 3.480192 4.043674 2.458024 2.632481 2.546429 13 H 2.777546 2.922519 2.392824 2.545773 3.107034 14 C 2.677351 3.199889 3.147285 4.036785 3.448806 15 H 2.777064 2.921727 3.448253 4.164835 4.023340 16 H 3.480078 4.043206 4.037146 5.000426 4.165871 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075988 1.801474 0.000000 9 C 2.677271 2.777017 3.479974 0.000000 10 H 3.199953 2.921852 4.043187 1.075843 0.000000 11 C 3.147127 3.448066 4.037033 1.389229 2.121236 12 H 4.036925 4.164976 5.000557 2.130157 2.437445 13 H 3.448566 4.023100 4.165695 2.127176 3.056272 14 C 2.021211 2.392650 2.457803 1.389246 2.121112 15 H 2.392617 3.106679 2.546080 2.127361 3.056343 16 H 2.457862 2.546168 2.632287 2.130193 2.437303 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074240 1.801543 0.000000 14 C 2.412434 3.378525 2.705612 0.000000 15 H 2.705739 3.756870 2.556213 1.074233 0.000000 16 H 3.378522 4.251572 3.756685 1.075987 1.801486 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 1.412728 0.000884 -0.277720 2 1 0 1.804392 0.001304 -1.279746 3 6 0 0.978317 -1.205601 0.256589 4 1 0 1.302242 -2.124865 -0.199218 5 1 0 0.824482 -1.277670 1.317306 6 6 0 0.976647 1.206724 0.256885 7 1 0 0.822035 1.278352 1.317518 8 1 0 1.299779 2.126614 -0.198240 9 6 0 -1.412747 -0.000813 0.277657 10 1 0 -1.804673 -0.000782 1.279571 11 6 0 -0.976700 -1.206835 -0.256508 12 1 0 -1.299942 -2.126527 0.199020 13 1 0 -0.822633 -1.278718 -1.317210 14 6 0 -0.978179 1.205599 -0.256876 15 1 0 -0.823611 1.277494 -1.317496 16 1 0 -1.302464 2.125044 0.198325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906486 4.0317259 2.4708667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7386545273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619322307 A.U. after 10 cycles Convg = 0.5331D-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 -0.000075604 -0.000040163 0.000043405 2 1 -0.000000944 -0.000001664 -0.000002317 3 6 0.000028011 0.000019050 0.000076972 4 1 0.000009221 0.000021035 -0.000011373 5 1 0.000017178 -0.000000776 0.000029054 6 6 -0.000008854 0.000013228 0.000040176 7 1 0.000009807 0.000003456 -0.000008789 8 1 0.000003139 -0.000007686 0.000009724 9 6 -0.000029876 0.000032822 -0.000054460 10 1 0.000011614 0.000010658 0.000000678 11 6 0.000005761 -0.000019418 -0.000009852 12 1 -0.000016622 -0.000009659 -0.000028193 13 1 0.000014882 0.000000990 -0.000027467 14 6 0.000021707 -0.000026106 -0.000059378 15 1 0.000006849 -0.000002429 0.000008463 16 1 0.000003731 0.000006662 -0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076972 RMS 0.000026238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103728 RMS 0.000020570 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08264 0.00409 0.01326 0.01609 0.01923 Eigenvalues --- 0.02010 0.02157 0.02350 0.02510 0.02686 Eigenvalues --- 0.03076 0.03539 0.03660 0.04441 0.05976 Eigenvalues --- 0.06205 0.07476 0.07585 0.09105 0.10046 Eigenvalues --- 0.10603 0.12142 0.12638 0.13978 0.14947 Eigenvalues --- 0.17630 0.19840 0.32033 0.35258 0.35501 Eigenvalues --- 0.39064 0.39231 0.39477 0.39714 0.39955 Eigenvalues --- 0.40010 0.40205 0.40266 0.40434 0.45586 Eigenvalues --- 0.52195 0.56570 Eigenvectors required to have negative eigenvalues: R7 R8 R9 D5 D42 1 0.43215 0.26188 0.23980 -0.22307 -0.21703 D47 D1 D14 D9 A6 1 -0.16893 -0.16254 -0.15247 -0.15058 -0.14733 RFO step: Lambda0=4.060476580D-09 Lambda=-2.47104539D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62516 0.00006 0.00000 0.00022 0.00022 2.62538 R3 2.62531 0.00001 0.00000 -0.00003 -0.00003 2.62528 R4 5.44154 -0.00010 0.00000 -0.00028 -0.00028 5.44126 R5 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R6 2.03001 0.00000 0.00000 0.00000 0.00000 2.03000 R7 3.81957 -0.00004 0.00000 -0.00067 -0.00067 3.81890 R8 4.64499 -0.00003 0.00000 -0.00118 -0.00118 4.64381 R9 4.64413 -0.00001 0.00000 -0.00038 -0.00038 4.64376 R10 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R11 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03332 R12 2.03305 0.00001 0.00000 0.00001 0.00001 2.03305 R13 2.62526 0.00001 0.00000 0.00008 0.00008 2.62534 R14 2.62529 0.00000 0.00000 -0.00003 -0.00003 2.62526 R15 2.03339 -0.00001 0.00000 -0.00008 -0.00008 2.03331 R16 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R17 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 A1 2.06282 0.00001 0.00000 0.00002 0.00002 2.06284 A2 2.06275 0.00002 0.00000 0.00015 0.00015 2.06289 A3 2.13750 0.00002 0.00000 -0.00003 -0.00003 2.13747 A4 2.10327 -0.00003 0.00000 -0.00021 -0.00021 2.10305 A5 1.17934 0.00000 0.00000 -0.00011 -0.00011 1.17923 A6 1.17915 -0.00004 0.00000 -0.00009 -0.00009 1.17906 A7 2.07707 0.00001 0.00000 0.00002 0.00002 2.07708 A8 2.07468 0.00002 0.00000 0.00027 0.00027 2.07495 A9 1.77763 -0.00002 0.00000 0.00002 0.00002 1.77765 A10 2.22210 -0.00002 0.00000 0.00015 0.00015 2.22225 A11 1.98677 -0.00002 0.00000 -0.00026 -0.00026 1.98651 A12 1.51979 0.00001 0.00000 -0.00001 -0.00001 1.51979 A13 1.68314 -0.00001 0.00000 -0.00021 -0.00021 1.68293 A14 1.43565 -0.00001 0.00000 -0.00032 -0.00032 1.43533 A15 2.07487 -0.00001 0.00000 -0.00014 -0.00014 2.07473 A16 2.07718 0.00000 0.00000 -0.00002 -0.00002 2.07716 A17 1.98651 0.00001 0.00000 0.00004 0.00004 1.98656 A18 2.13776 0.00001 0.00000 0.00019 0.00019 2.13795 A19 1.17924 0.00002 0.00000 -0.00006 -0.00006 1.17918 A20 1.17921 -0.00007 0.00000 -0.00025 -0.00025 1.17896 A21 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06285 A22 2.06264 0.00004 0.00000 0.00022 0.00022 2.06287 A23 2.10336 -0.00005 0.00000 -0.00023 -0.00023 2.10313 A24 1.77773 -0.00002 0.00000 0.00001 0.00001 1.77774 A25 1.68301 0.00000 0.00000 -0.00034 -0.00034 1.68267 A26 2.22231 -0.00002 0.00000 0.00005 0.00005 2.22235 A27 1.52019 0.00000 0.00000 -0.00038 -0.00038 1.51982 A28 1.43541 0.00000 0.00000 -0.00035 -0.00035 1.43506 A29 2.07708 0.00000 0.00000 0.00006 0.00006 2.07714 A30 2.07461 0.00002 0.00000 0.00035 0.00035 2.07496 A31 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A32 2.07489 -0.00001 0.00000 -0.00012 -0.00012 2.07478 A33 2.07716 0.00000 0.00000 -0.00007 -0.00007 2.07710 A34 1.98654 0.00001 0.00000 0.00001 0.00001 1.98654 D1 0.31497 0.00001 0.00000 0.00036 0.00036 0.31534 D2 2.87088 0.00001 0.00000 0.00033 0.00033 2.87120 D3 -1.59245 0.00000 0.00000 0.00018 0.00018 -1.59227 D4 -1.61271 0.00000 0.00000 0.00023 0.00023 -1.61248 D5 3.10218 -0.00001 0.00000 0.00025 0.00025 3.10243 D6 -0.62510 0.00000 0.00000 0.00022 0.00022 -0.62488 D7 1.19476 -0.00001 0.00000 0.00007 0.00007 1.19483 D8 1.17450 -0.00001 0.00000 0.00011 0.00011 1.17461 D9 2.33882 0.00002 0.00000 0.00028 0.00028 2.33911 D10 -1.38846 0.00003 0.00000 0.00025 0.00025 -1.38821 D11 0.43140 0.00002 0.00000 0.00010 0.00010 0.43151 D12 0.41114 0.00002 0.00000 0.00015 0.00015 0.41129 D13 -2.87156 0.00000 0.00000 0.00011 0.00011 -2.87145 D14 -0.31566 0.00000 0.00000 -0.00010 -0.00010 -0.31576 D15 0.62440 0.00001 0.00000 0.00024 0.00024 0.62465 D16 -3.10288 0.00001 0.00000 0.00003 0.00003 -3.10285 D17 1.38784 0.00000 0.00000 0.00021 0.00021 1.38804 D18 -2.33945 0.00000 0.00000 0.00000 0.00000 -2.33945 D19 -3.14110 0.00001 0.00000 -0.00015 -0.00015 -3.14125 D20 1.22111 0.00000 0.00000 -0.00006 -0.00006 1.22105 D21 -1.22040 0.00001 0.00000 -0.00005 -0.00005 -1.22045 D22 1.22106 0.00000 0.00000 -0.00012 -0.00012 1.22093 D23 -0.69992 -0.00001 0.00000 -0.00003 -0.00003 -0.69996 D24 -3.14143 0.00000 0.00000 -0.00003 -0.00003 -3.14146 D25 -1.22026 0.00000 0.00000 -0.00001 -0.00001 -1.22027 D26 -3.14123 -0.00001 0.00000 0.00008 0.00008 -3.14116 D27 0.70044 0.00001 0.00000 0.00008 0.00008 0.70052 D28 -0.95900 -0.00001 0.00000 -0.00014 -0.00014 -0.95914 D29 1.15873 0.00000 0.00000 0.00012 0.00012 1.15885 D30 1.15882 0.00000 0.00000 0.00008 0.00008 1.15890 D31 -3.00664 0.00001 0.00000 0.00035 0.00035 -3.00629 D32 0.43141 0.00002 0.00000 0.00012 0.00012 0.43153 D33 0.41102 0.00003 0.00000 0.00023 0.00023 0.41125 D34 2.33951 0.00002 0.00000 -0.00024 -0.00024 2.33927 D35 -1.38832 0.00004 0.00000 0.00039 0.00039 -1.38793 D36 -1.59269 0.00000 0.00000 -0.00008 -0.00008 -1.59277 D37 -1.61309 0.00000 0.00000 0.00004 0.00004 -1.61305 D38 0.31540 -0.00001 0.00000 -0.00044 -0.00044 0.31497 D39 2.87076 0.00001 0.00000 0.00019 0.00019 2.87095 D40 1.19462 -0.00002 0.00000 -0.00010 -0.00010 1.19452 D41 1.17423 -0.00001 0.00000 0.00001 0.00001 1.17424 D42 3.10272 -0.00002 0.00000 -0.00046 -0.00046 3.10225 D43 -0.62512 0.00000 0.00000 0.00017 0.00017 -0.62495 D44 1.38777 0.00001 0.00000 0.00019 0.00019 1.38796 D45 -2.33946 0.00001 0.00000 -0.00014 -0.00014 -2.33960 D46 -2.87128 -0.00001 0.00000 0.00026 0.00026 -2.87101 D47 -0.31532 -0.00001 0.00000 -0.00007 -0.00007 -0.31538 D48 0.62455 0.00001 0.00000 0.00033 0.00033 0.62489 D49 -3.10268 0.00001 0.00000 0.00001 0.00001 -3.10267 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.215225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8795 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0212 -DE/DX = 0.0 ! ! R8 R(3,12) 2.458 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4576 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1866 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4695 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5083 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5712 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5603 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8705 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8506 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.317 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8337 -DE/DX = 0.0 ! ! A12 A(4,3,12) 87.0778 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4367 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.2564 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.8813 -DE/DX = 0.0 ! ! A16 A(1,6,8) 119.0137 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8189 -DE/DX = 0.0 ! ! A18 A(1,9,10) 122.4846 -DE/DX = 0.0 ! ! A19 A(1,9,11) 67.5653 -DE/DX = 0.0 ! ! A20 A(1,9,14) 67.5637 -DE/DX = -0.0001 ! ! A21 A(10,9,11) 118.1936 -DE/DX = 0.0 ! ! A22 A(10,9,14) 118.1808 -DE/DX = 0.0 ! ! A23 A(11,9,14) 120.5137 -DE/DX = 0.0 ! ! A24 A(3,11,9) 101.8562 -DE/DX = 0.0 ! ! A25 A(3,11,13) 96.4291 -DE/DX = 0.0 ! ! A26 A(4,11,9) 127.3288 -DE/DX = 0.0 ! ! A27 A(4,11,12) 87.1007 -DE/DX = 0.0 ! ! A28 A(4,11,13) 82.2429 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.0079 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8662 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8222 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8827 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0126 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0466 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.489 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2406 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4015 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7419 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8156 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4547 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2939 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) 134.0048 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) -79.5528 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) 24.7176 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) 23.5567 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.5282 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0858 -DE/DX = 0.0 ! ! D15 D(3,1,6,7) 35.7757 -DE/DX = 0.0 ! ! D16 D(3,1,6,8) -177.782 -DE/DX = 0.0 ! ! D17 D(9,1,6,7) 79.5171 -DE/DX = 0.0 ! ! D18 D(9,1,6,8) -134.0405 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) -179.9716 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 69.9645 -DE/DX = 0.0 ! ! D21 D(2,1,9,14) -69.9238 -DE/DX = 0.0 ! ! D22 D(3,1,9,10) 69.9613 -DE/DX = 0.0 ! ! D23 D(3,1,9,11) -40.1026 -DE/DX = 0.0 ! ! D24 D(3,1,9,14) -179.9909 -DE/DX = 0.0 ! ! D25 D(6,1,9,10) -69.9155 -DE/DX = 0.0 ! ! D26 D(6,1,9,11) -179.9794 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) 40.1323 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9466 -DE/DX = 0.0 ! ! D29 D(1,3,11,13) 66.3902 -DE/DX = 0.0 ! ! D30 D(5,3,11,9) 66.3956 -DE/DX = 0.0 ! ! D31 D(5,3,11,13) -172.2676 -DE/DX = 0.0 ! ! D32 D(1,9,11,3) 24.7182 -DE/DX = 0.0 ! ! D33 D(1,9,11,4) 23.5497 -DE/DX = 0.0 ! ! D34 D(1,9,11,12) 134.044 -DE/DX = 0.0 ! ! D35 D(1,9,11,13) -79.545 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) -91.2546 -DE/DX = 0.0 ! ! D37 D(10,9,11,4) -92.4231 -DE/DX = 0.0 ! ! D38 D(10,9,11,12) 18.0712 -DE/DX = 0.0 ! ! D39 D(10,9,11,13) 164.4822 -DE/DX = 0.0 ! ! D40 D(14,9,11,3) 68.4467 -DE/DX = 0.0 ! ! D41 D(14,9,11,4) 67.2782 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) 177.7725 -DE/DX = 0.0 ! ! D43 D(14,9,11,13) -35.8165 -DE/DX = 0.0 ! ! D44 D(1,9,14,15) 79.5134 -DE/DX = 0.0 ! ! D45 D(1,9,14,16) -134.0411 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -164.512 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.0664 -DE/DX = 0.0 ! ! D48 D(11,9,14,15) 35.7842 -DE/DX = 0.0 ! ! D49 D(11,9,14,16) -177.7702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139554 -0.323170 -2.893019 2 1 0 0.206000 -1.365469 -3.151193 3 6 0 1.279272 0.307180 -2.409792 4 1 0 2.238930 -0.149712 -2.577245 5 1 0 1.307789 1.380782 -2.386445 6 6 0 -1.118858 0.214792 -2.654239 7 1 0 -1.233262 1.282874 -2.644771 8 1 0 -1.987491 -0.312144 -3.008589 9 6 0 -0.172454 0.579727 -0.176554 10 1 0 -0.239372 1.621931 0.081847 11 6 0 1.086124 0.042212 -0.415338 12 1 0 1.954540 0.569554 -0.060951 13 1 0 1.200726 -1.025860 -0.424234 14 6 0 -1.312076 -0.050862 -0.659900 15 1 0 -1.340346 -1.124453 -0.683964 16 1 0 -2.271937 0.405467 -0.492033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389174 2.121165 0.000000 4 H 2.130065 2.437270 1.075981 0.000000 5 H 2.127167 3.056252 1.074235 1.801621 0.000000 6 C 1.389252 2.121188 2.412325 3.378392 2.705524 7 H 2.127352 3.056413 2.705553 3.756724 2.556024 8 H 2.130212 2.437464 3.378441 4.251480 3.756586 9 C 2.879541 3.574282 2.677525 3.479967 2.777846 10 H 3.574469 4.424416 3.200486 4.043695 2.923068 11 C 2.677387 3.200170 2.021228 2.457568 2.392941 12 H 3.480192 4.043674 2.458024 2.632481 2.546429 13 H 2.777546 2.922519 2.392824 2.545773 3.107034 14 C 2.677351 3.199889 3.147285 4.036785 3.448806 15 H 2.777064 2.921727 3.448253 4.164835 4.023340 16 H 3.480078 4.043206 4.037146 5.000426 4.165871 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075988 1.801474 0.000000 9 C 2.677271 2.777017 3.479974 0.000000 10 H 3.199953 2.921852 4.043187 1.075843 0.000000 11 C 3.147127 3.448066 4.037033 1.389229 2.121236 12 H 4.036925 4.164976 5.000557 2.130157 2.437445 13 H 3.448566 4.023100 4.165695 2.127176 3.056272 14 C 2.021211 2.392650 2.457803 1.389246 2.121112 15 H 2.392617 3.106679 2.546080 2.127361 3.056343 16 H 2.457862 2.546168 2.632287 2.130193 2.437303 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074240 1.801543 0.000000 14 C 2.412434 3.378525 2.705612 0.000000 15 H 2.705739 3.756870 2.556213 1.074233 0.000000 16 H 3.378522 4.251572 3.756685 1.075987 1.801486 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 1.412728 0.000884 -0.277720 2 1 0 1.804392 0.001304 -1.279746 3 6 0 0.978317 -1.205601 0.256589 4 1 0 1.302242 -2.124865 -0.199218 5 1 0 0.824482 -1.277670 1.317306 6 6 0 0.976647 1.206724 0.256885 7 1 0 0.822035 1.278352 1.317518 8 1 0 1.299779 2.126614 -0.198240 9 6 0 -1.412747 -0.000813 0.277657 10 1 0 -1.804673 -0.000782 1.279571 11 6 0 -0.976700 -1.206835 -0.256508 12 1 0 -1.299942 -2.126527 0.199020 13 1 0 -0.822633 -1.278718 -1.317210 14 6 0 -0.978179 1.205599 -0.256876 15 1 0 -0.823611 1.277494 -1.317496 16 1 0 -1.302464 2.125044 0.198325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906486 4.0317259 2.4708667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50748 -0.50303 Alpha occ. eigenvalues -- -0.47900 -0.33695 -0.28116 Alpha virt. eigenvalues -- 0.14423 0.20654 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34102 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57363 0.88000 0.88833 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98268 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12136 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28957 1.29580 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40627 1.41951 1.43379 Alpha virt. eigenvalues -- 1.45967 1.48857 1.61266 1.62737 1.67675 Alpha virt. eigenvalues -- 1.77710 1.95794 2.00036 2.28240 2.30763 Alpha virt. eigenvalues -- 2.75370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303567 0.407684 0.438433 -0.044506 -0.049758 0.438477 2 H 0.407684 0.468734 -0.042377 -0.002380 0.002275 -0.042379 3 C 0.438433 -0.042377 5.372714 0.387656 0.397084 -0.112828 4 H -0.044506 -0.002380 0.387656 0.471767 -0.024064 0.003386 5 H -0.049758 0.002275 0.397084 -0.024064 0.474354 0.000551 6 C 0.438477 -0.042379 -0.112828 0.003386 0.000551 5.372765 7 H -0.049733 0.002274 0.000557 -0.000042 0.001855 0.397068 8 H -0.044482 -0.002377 0.003384 -0.000062 -0.000042 0.387649 9 C -0.052552 0.000010 -0.055662 0.001080 -0.006367 -0.055700 10 H 0.000010 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055692 0.000219 0.093375 -0.010539 -0.020941 -0.018451 12 H 0.001080 -0.000016 -0.010521 -0.000290 -0.000561 0.000187 13 H -0.006371 0.000396 -0.020954 -0.000562 0.000955 0.000460 14 C -0.055698 0.000214 -0.018445 0.000187 0.000459 0.093374 15 H -0.006378 0.000398 0.000460 -0.000011 -0.000005 -0.020966 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010525 7 8 9 10 11 12 1 C -0.049733 -0.044482 -0.052552 0.000010 -0.055692 0.001080 2 H 0.002274 -0.002377 0.000010 0.000004 0.000219 -0.000016 3 C 0.000557 0.003384 -0.055662 0.000218 0.093375 -0.010521 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010539 -0.000290 5 H 0.001855 -0.000042 -0.006367 0.000396 -0.020941 -0.000561 6 C 0.397068 0.387649 -0.055700 0.000215 -0.018451 0.000187 7 H 0.474386 -0.024080 -0.006376 0.000397 0.000461 -0.000011 8 H -0.024080 0.471766 0.001080 -0.000016 0.000187 0.000000 9 C -0.006376 0.001080 5.303514 0.407680 0.438442 -0.044492 10 H 0.000397 -0.000016 0.407680 0.468741 -0.042368 -0.002380 11 C 0.000461 0.000187 0.438442 -0.042368 5.372723 0.387651 12 H -0.000011 0.000000 -0.044492 -0.002380 0.387651 0.471789 13 H -0.000005 -0.000011 -0.049764 0.002275 0.397079 -0.024081 14 C -0.020963 -0.010533 0.438465 -0.042393 -0.112790 0.003384 15 H 0.000957 -0.000562 -0.049731 0.002275 0.000557 -0.000042 16 H -0.000561 -0.000289 -0.044488 -0.002378 0.003383 -0.000062 13 14 15 16 1 C -0.006371 -0.055698 -0.006378 0.001080 2 H 0.000396 0.000214 0.000398 -0.000016 3 C -0.020954 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000955 0.000459 -0.000005 -0.000011 6 C 0.000460 0.093374 -0.020966 -0.010525 7 H -0.000005 -0.020963 0.000957 -0.000561 8 H -0.000011 -0.010533 -0.000562 -0.000289 9 C -0.049764 0.438465 -0.049731 -0.044488 10 H 0.002275 -0.042393 0.002275 -0.002378 11 C 0.397079 -0.112790 0.000557 0.003383 12 H -0.024081 0.003384 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001855 -0.000042 14 C 0.000552 5.372778 0.397070 0.387651 15 H 0.001855 0.397070 0.474385 -0.024081 16 H -0.000042 0.387651 -0.024081 0.471767 Mulliken atomic charges: 1 1 C -0.225161 2 H 0.207338 3 C -0.433281 4 H 0.218396 5 H 0.223818 6 C -0.433282 7 H 0.223814 8 H 0.218389 9 C -0.225138 10 H 0.207342 11 C -0.433296 12 H 0.218364 13 H 0.223805 14 C -0.433311 15 H 0.223818 16 H 0.218385 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017823 3 C 0.008933 6 C 0.008920 9 C -0.017796 11 C 0.008873 14 C 0.008892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.0115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3716 YY= -35.6423 ZZ= -36.8761 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3210 ZZ= 2.0872 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 0.0034 ZZZ= 0.0001 XYY= -0.0012 XXY= 0.0007 XXZ= 0.0016 XZZ= 0.0012 YZZ= -0.0012 YYZ= -0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8296 YYYY= -308.2277 ZZZZ= -86.4928 XXXY= -0.0354 XXXZ= -13.2423 YYYX= -0.0080 YYYZ= -0.0046 ZZZX= -2.6526 ZZZY= -0.0019 XXYY= -111.5065 XXZZ= -73.4894 YYZZ= -68.8242 XXYZ= -0.0026 YYXZ= -4.0265 ZZXY= -0.0028 N-N= 2.317386545273D+02 E-N=-1.001817735108D+03 KE= 2.312260766648D+02 1|1|UNPC-CHWS-116|FTS|RHF|3-21G|C6H10|MAW210|27-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.1395544071,-0.3231695692,-2.8930192937|H,0.2059997052,-1.36546 90294,-3.1511928634|C,1.2792715124,0.3071800016,-2.4097922528|H,2.2389 29981,-0.1497115441,-2.5772453843|H,1.307789271,1.3807820806,-2.386445 1562|C,-1.1188578385,0.2147923092,-2.6542387063|H,-1.2332615872,1.2828 74261,-2.6447706705|H,-1.9874914085,-0.3121440615,-3.0085894388|C,-0.1 724541695,0.5797268773,-0.1765542046|H,-0.2393720154,1.6219308837,0.08 18467923|C,1.0861239804,0.0422122654,-0.4153378102|H,1.9545395296,0.56 95536617,-0.060951137|H,1.2007257559,-1.025860356,-0.4242341086|C,-1.3 120763982,-0.0508617274,-0.6598996559|H,-1.3403458165,-1.1244526978,-0 .6839643579|H,-2.2719371889,0.4054666549,-0.4920326021||Version=EM64W- G09RevC.01|State=1-A|HF=-231.6193223|RMSD=5.331e-009|RMSF=2.624e-005|D ipole=-0.000143,0.0000144,0.0000659|Quadrupole=2.4043819,1.8387155,-4. 2430973,-0.0541773,0.6550548,0.7666978|PG=C01 [X(C6H10)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:23:45 2012. 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=1,29=7,30=1,38=1,40=1/1,3; 2/12=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=1,30=1/3; 99//99; Structure from the checkpoint file: H:\desktop\1.PhysComp\Day 2\chair_ts_berny_maw.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1395544071,-0.3231695692,-2.8930192937 H,0,0.2059997052,-1.3654690294,-3.1511928634 C,0,1.2792715124,0.3071800016,-2.4097922528 H,0,2.238929981,-0.1497115441,-2.5772453843 H,0,1.307789271,1.3807820806,-2.3864451562 C,0,-1.1188578385,0.2147923092,-2.6542387063 H,0,-1.2332615872,1.282874261,-2.6447706705 H,0,-1.9874914085,-0.3121440615,-3.0085894388 C,0,-0.1724541695,0.5797268773,-0.1765542046 H,0,-0.2393720154,1.6219308837,0.0818467923 C,0,1.0861239804,0.0422122654,-0.4153378102 H,0,1.9545395296,0.5695536617,-0.060951137 H,0,1.2007257559,-1.025860356,-0.4242341086 C,0,-1.3120763982,-0.0508617274,-0.6598996559 H,0,-1.3403458165,-1.1244526978,-0.6839643579 H,0,-2.2719371889,0.4054666549,-0.4920326021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8795 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.458 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4576 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1866 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4695 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.5083 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 67.5712 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 67.5603 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8705 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 101.8506 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 127.317 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 113.8337 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 87.0778 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 96.4367 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 82.2564 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8813 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.0137 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 113.8189 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 122.4846 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 67.5653 calculate D2E/DX2 analytically ! ! A20 A(1,9,14) 67.5637 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.1936 calculate D2E/DX2 analytically ! ! A22 A(10,9,14) 118.1808 calculate D2E/DX2 analytically ! ! A23 A(11,9,14) 120.5137 calculate D2E/DX2 analytically ! ! A24 A(3,11,9) 101.8562 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 96.4291 calculate D2E/DX2 analytically ! ! A26 A(4,11,9) 127.3288 calculate D2E/DX2 analytically ! ! A27 A(4,11,12) 87.1007 calculate D2E/DX2 analytically ! ! A28 A(4,11,13) 82.2429 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 119.0079 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 118.8662 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 113.8222 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 118.8827 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 119.0126 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8202 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0466 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.489 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2406 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.4015 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7419 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8156 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4547 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.2939 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) 134.0048 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) -79.5528 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) 24.7176 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) 23.5567 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -164.5282 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -18.0858 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,7) 35.7757 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,8) -177.782 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,7) 79.5171 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,8) -134.0405 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) -179.9716 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) 69.9645 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,14) -69.9238 calculate D2E/DX2 analytically ! ! D22 D(3,1,9,10) 69.9613 calculate D2E/DX2 analytically ! ! D23 D(3,1,9,11) -40.1026 calculate D2E/DX2 analytically ! ! D24 D(3,1,9,14) -179.9909 calculate D2E/DX2 analytically ! ! D25 D(6,1,9,10) -69.9155 calculate D2E/DX2 analytically ! ! D26 D(6,1,9,11) -179.9794 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) 40.1323 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -54.9466 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,13) 66.3902 calculate D2E/DX2 analytically ! ! D30 D(5,3,11,9) 66.3956 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,13) -172.2676 calculate D2E/DX2 analytically ! ! D32 D(1,9,11,3) 24.7182 calculate D2E/DX2 analytically ! ! D33 D(1,9,11,4) 23.5497 calculate D2E/DX2 analytically ! ! D34 D(1,9,11,12) 134.044 calculate D2E/DX2 analytically ! ! D35 D(1,9,11,13) -79.545 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) -91.2546 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,4) -92.4231 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,12) 18.0712 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,13) 164.4822 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,3) 68.4467 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,4) 67.2782 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) 177.7725 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,13) -35.8165 calculate D2E/DX2 analytically ! ! D44 D(1,9,14,15) 79.5134 calculate D2E/DX2 analytically ! ! D45 D(1,9,14,16) -134.0411 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -164.512 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -18.0664 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,15) 35.7842 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,16) -177.7702 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 0.139554 -0.323170 -2.893019 2 1 0 0.206000 -1.365469 -3.151193 3 6 0 1.279272 0.307180 -2.409792 4 1 0 2.238930 -0.149712 -2.577245 5 1 0 1.307789 1.380782 -2.386445 6 6 0 -1.118858 0.214792 -2.654239 7 1 0 -1.233262 1.282874 -2.644771 8 1 0 -1.987491 -0.312144 -3.008589 9 6 0 -0.172454 0.579727 -0.176554 10 1 0 -0.239372 1.621931 0.081847 11 6 0 1.086124 0.042212 -0.415338 12 1 0 1.954540 0.569554 -0.060951 13 1 0 1.200726 -1.025860 -0.424234 14 6 0 -1.312076 -0.050862 -0.659900 15 1 0 -1.340346 -1.124453 -0.683964 16 1 0 -2.271937 0.405467 -0.492033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389174 2.121165 0.000000 4 H 2.130065 2.437270 1.075981 0.000000 5 H 2.127167 3.056252 1.074235 1.801621 0.000000 6 C 1.389252 2.121188 2.412325 3.378392 2.705524 7 H 2.127352 3.056413 2.705553 3.756724 2.556024 8 H 2.130212 2.437464 3.378441 4.251480 3.756586 9 C 2.879541 3.574282 2.677525 3.479967 2.777846 10 H 3.574469 4.424416 3.200486 4.043695 2.923068 11 C 2.677387 3.200170 2.021228 2.457568 2.392941 12 H 3.480192 4.043674 2.458024 2.632481 2.546429 13 H 2.777546 2.922519 2.392824 2.545773 3.107034 14 C 2.677351 3.199889 3.147285 4.036785 3.448806 15 H 2.777064 2.921727 3.448253 4.164835 4.023340 16 H 3.480078 4.043206 4.037146 5.000426 4.165871 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075988 1.801474 0.000000 9 C 2.677271 2.777017 3.479974 0.000000 10 H 3.199953 2.921852 4.043187 1.075843 0.000000 11 C 3.147127 3.448066 4.037033 1.389229 2.121236 12 H 4.036925 4.164976 5.000557 2.130157 2.437445 13 H 3.448566 4.023100 4.165695 2.127176 3.056272 14 C 2.021211 2.392650 2.457803 1.389246 2.121112 15 H 2.392617 3.106679 2.546080 2.127361 3.056343 16 H 2.457862 2.546168 2.632287 2.130193 2.437303 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074240 1.801543 0.000000 14 C 2.412434 3.378525 2.705612 0.000000 15 H 2.705739 3.756870 2.556213 1.074233 0.000000 16 H 3.378522 4.251572 3.756685 1.075987 1.801486 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 1.412728 0.000884 -0.277720 2 1 0 1.804392 0.001304 -1.279746 3 6 0 0.978317 -1.205601 0.256589 4 1 0 1.302242 -2.124865 -0.199218 5 1 0 0.824482 -1.277670 1.317306 6 6 0 0.976647 1.206724 0.256885 7 1 0 0.822035 1.278352 1.317518 8 1 0 1.299779 2.126614 -0.198240 9 6 0 -1.412747 -0.000813 0.277657 10 1 0 -1.804673 -0.000782 1.279571 11 6 0 -0.976700 -1.206835 -0.256508 12 1 0 -1.299942 -2.126527 0.199020 13 1 0 -0.822633 -1.278718 -1.317210 14 6 0 -0.978179 1.205599 -0.256876 15 1 0 -0.823611 1.277494 -1.317496 16 1 0 -1.302464 2.125044 0.198325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906486 4.0317259 2.4708667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7386545273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: H:\desktop\1.PhysComp\Day 2\chair_ts_berny_maw.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=4687320. SCF Done: E(RHF) = -231.619322307 A.U. after 1 cycles Convg = 0.3703D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. 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= 6.52D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.21D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.45D-12 7.13D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-13 1.77D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-14 5.92D-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=4652799. 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.90D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50748 -0.50303 Alpha occ. eigenvalues -- -0.47900 -0.33695 -0.28116 Alpha virt. eigenvalues -- 0.14423 0.20654 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34102 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57363 0.88000 0.88833 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98268 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12136 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28957 1.29580 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40627 1.41951 1.43379 Alpha virt. eigenvalues -- 1.45967 1.48857 1.61266 1.62737 1.67675 Alpha virt. eigenvalues -- 1.77710 1.95794 2.00036 2.28240 2.30763 Alpha virt. eigenvalues -- 2.75370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303567 0.407684 0.438433 -0.044506 -0.049758 0.438477 2 H 0.407684 0.468734 -0.042377 -0.002380 0.002275 -0.042379 3 C 0.438433 -0.042377 5.372714 0.387656 0.397084 -0.112828 4 H -0.044506 -0.002380 0.387656 0.471767 -0.024064 0.003386 5 H -0.049758 0.002275 0.397084 -0.024064 0.474354 0.000551 6 C 0.438477 -0.042379 -0.112828 0.003386 0.000551 5.372765 7 H -0.049733 0.002274 0.000557 -0.000042 0.001855 0.397068 8 H -0.044482 -0.002377 0.003384 -0.000062 -0.000042 0.387649 9 C -0.052552 0.000010 -0.055662 0.001080 -0.006367 -0.055700 10 H 0.000010 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055692 0.000219 0.093375 -0.010539 -0.020941 -0.018451 12 H 0.001080 -0.000016 -0.010521 -0.000290 -0.000561 0.000187 13 H -0.006371 0.000396 -0.020954 -0.000562 0.000955 0.000460 14 C -0.055698 0.000214 -0.018445 0.000187 0.000459 0.093374 15 H -0.006378 0.000398 0.000460 -0.000011 -0.000005 -0.020966 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010525 7 8 9 10 11 12 1 C -0.049733 -0.044482 -0.052552 0.000010 -0.055692 0.001080 2 H 0.002274 -0.002377 0.000010 0.000004 0.000219 -0.000016 3 C 0.000557 0.003384 -0.055662 0.000218 0.093375 -0.010521 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010539 -0.000290 5 H 0.001855 -0.000042 -0.006367 0.000396 -0.020941 -0.000561 6 C 0.397068 0.387649 -0.055700 0.000215 -0.018451 0.000187 7 H 0.474386 -0.024080 -0.006376 0.000397 0.000461 -0.000011 8 H -0.024080 0.471766 0.001080 -0.000016 0.000187 0.000000 9 C -0.006376 0.001080 5.303514 0.407680 0.438442 -0.044492 10 H 0.000397 -0.000016 0.407680 0.468741 -0.042368 -0.002380 11 C 0.000461 0.000187 0.438442 -0.042368 5.372723 0.387651 12 H -0.000011 0.000000 -0.044492 -0.002380 0.387651 0.471789 13 H -0.000005 -0.000011 -0.049764 0.002275 0.397079 -0.024081 14 C -0.020963 -0.010533 0.438465 -0.042393 -0.112790 0.003384 15 H 0.000957 -0.000562 -0.049731 0.002275 0.000557 -0.000042 16 H -0.000561 -0.000289 -0.044488 -0.002378 0.003383 -0.000062 13 14 15 16 1 C -0.006371 -0.055698 -0.006378 0.001080 2 H 0.000396 0.000214 0.000398 -0.000016 3 C -0.020954 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000955 0.000459 -0.000005 -0.000011 6 C 0.000460 0.093374 -0.020966 -0.010525 7 H -0.000005 -0.020963 0.000957 -0.000561 8 H -0.000011 -0.010533 -0.000562 -0.000289 9 C -0.049764 0.438465 -0.049731 -0.044488 10 H 0.002275 -0.042393 0.002275 -0.002378 11 C 0.397079 -0.112790 0.000557 0.003383 12 H -0.024081 0.003384 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001855 -0.000042 14 C 0.000552 5.372778 0.397070 0.387651 15 H 0.001855 0.397070 0.474385 -0.024081 16 H -0.000042 0.387651 -0.024081 0.471767 Mulliken atomic charges: 1 1 C -0.225161 2 H 0.207338 3 C -0.433281 4 H 0.218396 5 H 0.223818 6 C -0.433282 7 H 0.223814 8 H 0.218389 9 C -0.225138 10 H 0.207342 11 C -0.433296 12 H 0.218364 13 H 0.223805 14 C -0.433311 15 H 0.223818 16 H 0.218385 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017823 3 C 0.008933 6 C 0.008920 9 C -0.017796 11 C 0.008873 14 C 0.008892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212247 2 H 0.027427 3 C 0.084175 4 H 0.017965 5 H -0.009688 6 C 0.084169 7 H -0.009710 8 H 0.017960 9 C -0.212160 10 H 0.027412 11 C 0.084144 12 H 0.017943 13 H -0.009730 14 C 0.084077 15 H -0.009706 16 H 0.017969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184820 2 H 0.000000 3 C 0.092452 4 H 0.000000 5 H 0.000000 6 C 0.092420 7 H 0.000000 8 H 0.000000 9 C -0.184748 10 H 0.000000 11 C 0.092356 12 H 0.000000 13 H 0.000000 14 C 0.092340 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.0115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3716 YY= -35.6423 ZZ= -36.8761 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3210 ZZ= 2.0872 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 0.0034 ZZZ= 0.0001 XYY= -0.0012 XXY= 0.0007 XXZ= 0.0016 XZZ= 0.0012 YZZ= -0.0012 YYZ= -0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8296 YYYY= -308.2277 ZZZZ= -86.4928 XXXY= -0.0354 XXXZ= -13.2423 YYYX= -0.0080 YYYZ= -0.0046 ZZZX= -2.6526 ZZZY= -0.0019 XXYY= -111.5065 XXZZ= -73.4894 YYZZ= -68.8242 XXYZ= -0.0026 YYXZ= -4.0265 ZZXY= -0.0028 N-N= 2.317386545273D+02 E-N=-1.001817735092D+03 KE= 2.312260766582D+02 Exact polarizability: 64.167 -0.005 70.955 -5.791 -0.003 49.767 Approx polarizability: 63.863 -0.005 69.212 -7.391 -0.005 45.876 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 --- -817.9007 -3.1239 -0.0006 0.0001 0.0002 5.0506 Low frequencies --- 6.2512 209.4919 395.4966 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -817.9007 209.4919 395.4966 Red. masses -- 9.8835 2.2193 6.7622 Frc consts -- 3.8955 0.0574 0.6232 IR Inten -- 5.8246 1.5724 0.0000 Raman Activ -- 0.0000 0.0000 16.9825 Depolar (P) -- 0.7261 0.6053 0.3811 Depolar (U) -- 0.8414 0.7541 0.5519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 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 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 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 -- 419.0249 421.9753 497.0323 Red. masses -- 4.3750 1.9982 1.8040 Frc consts -- 0.4526 0.2096 0.2626 IR Inten -- 0.0013 6.3559 0.0000 Raman Activ -- 17.2445 0.0034 3.8846 Depolar (P) -- 0.7500 0.7498 0.5434 Depolar (U) -- 0.8571 0.8570 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.01 0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.01 -0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 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 -- 527.9250 574.5296 876.0700 Red. masses -- 1.5777 2.6370 1.6015 Frc consts -- 0.2591 0.5128 0.7242 IR Inten -- 1.2878 0.0000 170.5218 Raman Activ -- 0.0000 36.1473 0.0335 Depolar (P) -- 0.6769 0.7494 0.7223 Depolar (U) -- 0.8073 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.10 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 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 0.13 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.19 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.5518 904.9698 909.4913 Red. masses -- 1.3917 1.1815 1.1445 Frc consts -- 0.6300 0.5701 0.5578 IR Inten -- 0.5864 30.1839 0.0000 Raman Activ -- 9.7344 0.0000 0.7397 Depolar (P) -- 0.7226 0.4715 0.7500 Depolar (U) -- 0.8390 0.6409 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.33 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 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 0.33 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 0.00 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.29 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.13 0.06 0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 0.00 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.13 -0.06 0.03 -0.18 -0.03 -0.05 0.29 -0.19 0.07 16 1 -0.29 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1018.9962 1087.2576 1097.1678 Red. masses -- 1.2971 1.9461 1.2732 Frc consts -- 0.7936 1.3554 0.9030 IR Inten -- 3.5139 0.0001 38.5790 Raman Activ -- 0.0000 36.2151 0.0002 Depolar (P) -- 0.3936 0.1280 0.1325 Depolar (U) -- 0.5649 0.2270 0.2339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 0.25 -0.08 0.05 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 -0.03 0.09 -0.01 0.24 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 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 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3450 1135.4017 1137.0051 Red. masses -- 1.0526 1.7023 1.0261 Frc consts -- 0.7604 1.2930 0.7815 IR Inten -- 0.0003 4.2937 2.7677 Raman Activ -- 3.5504 0.0000 0.0000 Depolar (P) -- 0.7500 0.6273 0.3806 Depolar (U) -- 0.8571 0.7710 0.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 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 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 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 -0.27 0.10 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8179 1221.7200 1247.0606 Red. masses -- 1.2574 1.1708 1.2331 Frc consts -- 1.0052 1.0296 1.1299 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9384 12.4915 7.7271 Depolar (P) -- 0.6633 0.0855 0.7500 Depolar (U) -- 0.7976 0.1575 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.00 -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 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 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 -- 1266.8320 1367.9082 1391.5883 Red. masses -- 1.3425 1.4597 1.8730 Frc consts -- 1.2694 1.6093 2.1370 IR Inten -- 6.1768 2.9433 0.0000 Raman Activ -- 0.0000 0.0001 23.8527 Depolar (P) -- 0.3065 0.2063 0.2103 Depolar (U) -- 0.4691 0.3420 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 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 0.07 0.20 -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 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 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 -- 1411.9599 1414.4157 1575.2767 Red. masses -- 1.3654 1.9620 1.4005 Frc consts -- 1.6038 2.3126 2.0475 IR Inten -- 0.0005 1.1744 4.9269 Raman Activ -- 26.1163 0.0118 0.0000 Depolar (P) -- 0.7500 0.7496 0.4051 Depolar (U) -- 0.8571 0.8569 0.5767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 7 1 -0.08 0.20 0.04 0.12 -0.37 -0.04 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 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 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 -- 1605.9728 1677.7290 1679.4652 Red. masses -- 1.2438 1.4325 1.2232 Frc consts -- 1.8901 2.3757 2.0328 IR Inten -- 0.0000 0.1963 11.5115 Raman Activ -- 18.3444 0.0000 0.0015 Depolar (P) -- 0.7500 0.7398 0.7441 Depolar (U) -- 0.8571 0.8505 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 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 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 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 0.32 31 32 33 A A A Frequencies -- 1680.7068 1732.1005 3299.1946 Red. masses -- 1.2186 2.5183 1.0604 Frc consts -- 2.0282 4.4516 6.8006 IR Inten -- 0.0009 0.0000 18.6869 Raman Activ -- 18.7416 3.3724 0.7683 Depolar (P) -- 0.7470 0.7500 0.7266 Depolar (U) -- 0.8552 0.8571 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.01 -0.03 0.01 4 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 -0.12 0.35 0.18 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.29 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.21 8 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 -0.09 -0.28 0.14 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.12 -0.36 0.19 13 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.30 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.21 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.09 0.28 0.14 34 35 36 A A A Frequencies -- 3299.7023 3303.9955 3306.0553 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8395 6.8074 IR Inten -- 0.2948 0.0305 42.1212 Raman Activ -- 47.9618 148.9132 0.0923 Depolar (P) -- 0.7496 0.2690 0.3456 Depolar (U) -- 0.8569 0.4240 0.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.04 -0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.09 -0.27 -0.14 0.11 -0.31 -0.16 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.28 -0.04 -0.01 0.24 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.01 -0.35 -0.04 0.01 0.22 -0.06 0.02 0.34 8 1 -0.12 -0.36 0.19 0.10 0.28 -0.15 0.11 0.32 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 -0.03 0.14 0.00 -0.35 0.01 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.10 0.28 -0.15 -0.10 -0.30 0.15 0.10 0.30 -0.16 13 1 -0.05 0.01 0.29 0.04 -0.01 -0.23 -0.05 0.01 0.32 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.35 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.12 0.36 0.19 -0.10 0.29 0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.9064 3319.4890 3372.5388 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4695 IR Inten -- 26.6211 0.0020 6.2239 Raman Activ -- 0.0282 320.1726 0.0143 Depolar (P) -- 0.0977 0.1413 0.7324 Depolar (U) -- 0.1779 0.2476 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 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 -0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 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 0.26 -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 -- 3378.1590 3378.5373 3383.0491 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4893 7.4997 IR Inten -- 0.0076 0.0014 43.3108 Raman Activ -- 123.7363 94.1832 0.0204 Depolar (P) -- 0.6465 0.7454 0.6440 Depolar (U) -- 0.7853 0.8541 0.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.06 0.00 0.15 0.01 0.00 -0.03 -0.06 0.00 0.16 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 4 1 -0.08 0.23 0.11 0.11 -0.33 -0.16 -0.09 0.27 0.13 5 1 -0.05 -0.02 0.27 0.07 0.03 -0.43 -0.06 -0.03 0.37 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 0.41 -0.05 0.02 0.31 -0.06 0.03 0.37 8 1 -0.11 -0.33 0.16 -0.08 -0.23 0.11 -0.09 -0.27 0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.06 0.00 -0.16 -0.01 0.00 0.03 -0.06 0.00 0.16 11 6 -0.01 -0.03 0.05 -0.01 -0.02 0.03 0.01 0.02 -0.04 12 1 0.11 0.33 -0.16 0.08 0.22 -0.11 -0.09 -0.26 0.13 13 1 0.07 -0.03 -0.41 0.04 -0.02 -0.31 -0.05 0.03 0.36 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 -0.28 -0.06 -0.03 0.42 -0.06 -0.03 0.36 16 1 0.08 -0.24 -0.11 -0.11 0.32 0.15 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.13425 447.63490 730.40816 X 0.99990 -0.00035 -0.01381 Y 0.00035 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19349 0.11858 Rotational constants (GHZ): 4.59065 4.03173 2.47087 1 imaginary frequencies ignored. Zero-point vibrational energy 400694.6 (Joules/Mol) 95.76832 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.03 602.88 607.13 715.12 (Kelvin) 759.57 826.62 1260.47 1261.16 1302.05 1308.55 1466.11 1564.32 1578.58 1593.22 1633.59 1635.89 1675.91 1757.78 1794.24 1822.69 1968.11 2002.18 2031.49 2035.03 2266.47 2310.63 2413.87 2416.37 2418.16 2492.10 4746.80 4747.53 4753.71 4756.67 4772.28 4776.00 4852.33 4860.41 4860.96 4867.45 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.853 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.891 7.784 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.819960D-57 -57.086207 -131.445850 Total V=0 0.129531D+14 13.112373 30.192355 Vib (Bot) 0.218592D-69 -69.660366 -160.398921 Vib (Bot) 1 0.948279D+00 -0.023064 -0.053107 Vib (Bot) 2 0.452145D+00 -0.344722 -0.793752 Vib (Bot) 3 0.419355D+00 -0.377418 -0.869037 Vib (Bot) 4 0.415484D+00 -0.381446 -0.878311 Vib (Bot) 5 0.331539D+00 -0.479466 -1.104010 Vib (Bot) 6 0.303524D+00 -0.517807 -1.192295 Vib (Bot) 7 0.266681D+00 -0.574008 -1.321702 Vib (V=0) 0.345314D+01 0.538214 1.239284 Vib (V=0) 1 0.157202D+01 0.196459 0.452363 Vib (V=0) 2 0.117412D+01 0.069712 0.160517 Vib (V=0) 3 0.115258D+01 0.061670 0.142002 Vib (V=0) 4 0.115010D+01 0.060735 0.139847 Vib (V=0) 5 0.109993D+01 0.041366 0.095248 Vib (V=0) 6 0.108492D+01 0.035396 0.081503 Vib (V=0) 7 0.106667D+01 0.028031 0.064545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128340D+06 5.108362 11.762437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075601 -0.000040162 0.000043405 2 1 -0.000000944 -0.000001664 -0.000002317 3 6 0.000028010 0.000019050 0.000076971 4 1 0.000009221 0.000021035 -0.000011373 5 1 0.000017178 -0.000000776 0.000029054 6 6 -0.000008856 0.000013228 0.000040177 7 1 0.000009808 0.000003456 -0.000008790 8 1 0.000003139 -0.000007686 0.000009724 9 6 -0.000029874 0.000032822 -0.000054461 10 1 0.000011614 0.000010657 0.000000678 11 6 0.000005760 -0.000019417 -0.000009849 12 1 -0.000016622 -0.000009659 -0.000028193 13 1 0.000014882 0.000000990 -0.000027467 14 6 0.000021705 -0.000026105 -0.000059378 15 1 0.000006849 -0.000002429 0.000008463 16 1 0.000003732 0.000006661 -0.000006641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076971 RMS 0.000026238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103728 RMS 0.000020570 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. ITU= 0 Eigenvalues --- -0.09919 0.00518 0.01204 0.01399 0.01483 Eigenvalues --- 0.01907 0.02276 0.02446 0.02900 0.03109 Eigenvalues --- 0.03300 0.03371 0.04662 0.05015 0.05031 Eigenvalues --- 0.05751 0.07217 0.07404 0.07979 0.09740 Eigenvalues --- 0.10098 0.11448 0.14031 0.14274 0.17235 Eigenvalues --- 0.17439 0.20355 0.20569 0.32730 0.35937 Eigenvalues --- 0.38901 0.39017 0.39231 0.39282 0.39499 Eigenvalues --- 0.39578 0.39774 0.39822 0.42137 0.45267 Eigenvalues --- 0.52940 0.60020 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R14 R8 1 0.31979 -0.21290 0.21179 0.21178 0.20875 R9 D5 D42 A20 A6 1 0.20867 -0.19098 -0.19097 -0.17641 -0.17633 Angle between quadratic step and forces= 64.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036258 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62516 0.00006 0.00000 0.00018 0.00018 2.62534 R3 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R4 5.44154 -0.00010 0.00000 -0.00100 -0.00100 5.44054 R5 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R6 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R7 3.81957 -0.00004 0.00000 -0.00151 -0.00151 3.81806 R8 4.64499 -0.00003 0.00000 -0.00169 -0.00169 4.64331 R9 4.64413 -0.00001 0.00000 -0.00082 -0.00082 4.64331 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R13 2.62526 0.00001 0.00000 0.00007 0.00007 2.62534 R14 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R15 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06282 0.00001 0.00000 0.00001 0.00001 2.06283 A2 2.06275 0.00002 0.00000 0.00008 0.00008 2.06283 A3 2.13750 0.00002 0.00000 0.00017 0.00017 2.13767 A4 2.10327 -0.00003 0.00000 -0.00012 -0.00012 2.10314 A5 1.17934 0.00000 0.00000 -0.00023 -0.00023 1.17911 A6 1.17915 -0.00004 0.00000 -0.00004 -0.00004 1.17911 A7 2.07707 0.00001 0.00000 0.00001 0.00001 2.07707 A8 2.07468 0.00002 0.00000 0.00006 0.00006 2.07474 A9 1.77763 -0.00002 0.00000 0.00000 -0.00001 1.77762 A10 2.22210 -0.00002 0.00000 0.00018 0.00018 2.22228 A11 1.98677 -0.00002 0.00000 -0.00026 -0.00026 1.98651 A12 1.51979 0.00001 0.00000 0.00001 0.00001 1.51981 A13 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A14 1.43565 -0.00001 0.00000 0.00004 0.00004 1.43568 A15 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A16 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A17 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A18 2.13776 0.00001 0.00000 -0.00009 -0.00009 2.13767 A19 1.17924 0.00002 0.00000 -0.00012 -0.00012 1.17911 A20 1.17921 -0.00007 0.00000 -0.00009 -0.00009 1.17911 A21 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A22 2.06264 0.00004 0.00000 0.00018 0.00018 2.06283 A23 2.10336 -0.00005 0.00000 -0.00022 -0.00022 2.10314 A24 1.77773 -0.00002 0.00000 -0.00010 -0.00010 1.77762 A25 1.68301 0.00000 0.00000 0.00015 0.00015 1.68316 A26 2.22231 -0.00002 0.00000 -0.00003 -0.00003 2.22228 A27 1.52019 0.00000 0.00000 -0.00039 -0.00039 1.51981 A28 1.43541 0.00000 0.00000 0.00028 0.00028 1.43568 A29 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A30 2.07461 0.00002 0.00000 0.00014 0.00014 2.07474 A31 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A32 2.07489 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A33 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07707 A34 1.98654 0.00001 0.00000 -0.00003 -0.00003 1.98651 D1 0.31497 0.00001 0.00000 0.00059 0.00059 0.31556 D2 2.87088 0.00001 0.00000 0.00016 0.00016 2.87103 D3 -1.59245 0.00000 0.00000 0.00020 0.00020 -1.59224 D4 -1.61271 0.00000 0.00000 0.00041 0.00041 -1.61230 D5 3.10218 -0.00001 0.00000 0.00050 0.00050 3.10268 D6 -0.62510 0.00000 0.00000 0.00007 0.00007 -0.62503 D7 1.19476 -0.00001 0.00000 0.00011 0.00011 1.19487 D8 1.17450 -0.00001 0.00000 0.00032 0.00032 1.17482 D9 2.33882 0.00002 0.00000 0.00070 0.00070 2.33952 D10 -1.38846 0.00003 0.00000 0.00027 0.00027 -1.38819 D11 0.43140 0.00002 0.00000 0.00031 0.00031 0.43172 D12 0.41114 0.00002 0.00000 0.00051 0.00051 0.41166 D13 -2.87156 0.00000 0.00000 0.00052 0.00052 -2.87103 D14 -0.31566 0.00000 0.00000 0.00009 0.00009 -0.31556 D15 0.62440 0.00001 0.00000 0.00063 0.00063 0.62503 D16 -3.10288 0.00001 0.00000 0.00020 0.00020 -3.10268 D17 1.38784 0.00000 0.00000 0.00036 0.00036 1.38819 D18 -2.33945 0.00000 0.00000 -0.00008 -0.00008 -2.33952 D19 -3.14110 0.00001 0.00000 -0.00050 -0.00050 -3.14159 D20 1.22111 0.00000 0.00000 -0.00040 -0.00040 1.22071 D21 -1.22040 0.00001 0.00000 -0.00030 -0.00030 -1.22071 D22 1.22106 0.00000 0.00000 -0.00035 -0.00035 1.22071 D23 -0.69992 -0.00001 0.00000 -0.00026 -0.00026 -0.70018 D24 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D25 -1.22026 0.00000 0.00000 -0.00045 -0.00045 -1.22071 D26 -3.14123 -0.00001 0.00000 -0.00036 -0.00036 -3.14159 D27 0.70044 0.00001 0.00000 -0.00026 -0.00026 0.70018 D28 -0.95900 -0.00001 0.00000 -0.00050 -0.00050 -0.95950 D29 1.15873 0.00000 0.00000 -0.00033 -0.00033 1.15839 D30 1.15882 0.00000 0.00000 -0.00043 -0.00043 1.15839 D31 -3.00664 0.00001 0.00000 -0.00026 -0.00026 -3.00690 D32 0.43141 0.00002 0.00000 0.00030 0.00030 0.43172 D33 0.41102 0.00003 0.00000 0.00064 0.00064 0.41166 D34 2.33951 0.00002 0.00000 0.00002 0.00002 2.33952 D35 -1.38832 0.00004 0.00000 0.00013 0.00013 -1.38819 D36 -1.59269 0.00000 0.00000 0.00045 0.00045 -1.59224 D37 -1.61309 0.00000 0.00000 0.00078 0.00078 -1.61230 D38 0.31540 -0.00001 0.00000 0.00016 0.00016 0.31556 D39 2.87076 0.00001 0.00000 0.00028 0.00028 2.87103 D40 1.19462 -0.00002 0.00000 0.00025 0.00025 1.19487 D41 1.17423 -0.00001 0.00000 0.00059 0.00059 1.17482 D42 3.10272 -0.00002 0.00000 -0.00003 -0.00003 3.10268 D43 -0.62512 0.00000 0.00000 0.00008 0.00008 -0.62503 D44 1.38777 0.00001 0.00000 0.00042 0.00042 1.38819 D45 -2.33946 0.00001 0.00000 -0.00007 -0.00007 -2.33952 D46 -2.87128 -0.00001 0.00000 0.00024 0.00024 -2.87103 D47 -0.31532 -0.00001 0.00000 -0.00025 -0.00025 -0.31556 D48 0.62455 0.00001 0.00000 0.00048 0.00048 0.62503 D49 -3.10268 0.00001 0.00000 -0.00001 -0.00001 -3.10268 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.710031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8795 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0212 -DE/DX = 0.0 ! ! R8 R(3,12) 2.458 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4576 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1866 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4695 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5083 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5712 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5603 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8705 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8506 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.317 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8337 -DE/DX = 0.0 ! ! A12 A(4,3,12) 87.0778 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4367 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.2564 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.8813 -DE/DX = 0.0 ! ! A16 A(1,6,8) 119.0137 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8189 -DE/DX = 0.0 ! ! A18 A(1,9,10) 122.4846 -DE/DX = 0.0 ! ! A19 A(1,9,11) 67.5653 -DE/DX = 0.0 ! ! A20 A(1,9,14) 67.5637 -DE/DX = -0.0001 ! ! A21 A(10,9,11) 118.1936 -DE/DX = 0.0 ! ! A22 A(10,9,14) 118.1808 -DE/DX = 0.0 ! ! A23 A(11,9,14) 120.5137 -DE/DX = 0.0 ! ! A24 A(3,11,9) 101.8562 -DE/DX = 0.0 ! ! A25 A(3,11,13) 96.4291 -DE/DX = 0.0 ! ! A26 A(4,11,9) 127.3288 -DE/DX = 0.0 ! ! A27 A(4,11,12) 87.1007 -DE/DX = 0.0 ! ! A28 A(4,11,13) 82.2429 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.0079 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8662 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8222 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8827 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0126 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0466 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.489 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2406 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4015 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7419 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8156 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4547 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2939 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) 134.0048 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) -79.5528 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) 24.7176 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) 23.5567 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.5282 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0858 -DE/DX = 0.0 ! ! D15 D(3,1,6,7) 35.7757 -DE/DX = 0.0 ! ! D16 D(3,1,6,8) -177.782 -DE/DX = 0.0 ! ! D17 D(9,1,6,7) 79.5171 -DE/DX = 0.0 ! ! D18 D(9,1,6,8) -134.0405 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) -179.9716 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 69.9645 -DE/DX = 0.0 ! ! D21 D(2,1,9,14) -69.9238 -DE/DX = 0.0 ! ! D22 D(3,1,9,10) 69.9613 -DE/DX = 0.0 ! ! D23 D(3,1,9,11) -40.1026 -DE/DX = 0.0 ! ! D24 D(3,1,9,14) -179.9909 -DE/DX = 0.0 ! ! D25 D(6,1,9,10) -69.9155 -DE/DX = 0.0 ! ! D26 D(6,1,9,11) -179.9794 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) 40.1323 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9466 -DE/DX = 0.0 ! ! D29 D(1,3,11,13) 66.3902 -DE/DX = 0.0 ! ! D30 D(5,3,11,9) 66.3956 -DE/DX = 0.0 ! ! D31 D(5,3,11,13) -172.2676 -DE/DX = 0.0 ! ! D32 D(1,9,11,3) 24.7182 -DE/DX = 0.0 ! ! D33 D(1,9,11,4) 23.5497 -DE/DX = 0.0 ! ! D34 D(1,9,11,12) 134.044 -DE/DX = 0.0 ! ! D35 D(1,9,11,13) -79.545 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) -91.2546 -DE/DX = 0.0 ! ! D37 D(10,9,11,4) -92.4231 -DE/DX = 0.0 ! ! D38 D(10,9,11,12) 18.0712 -DE/DX = 0.0 ! ! D39 D(10,9,11,13) 164.4822 -DE/DX = 0.0 ! ! D40 D(14,9,11,3) 68.4467 -DE/DX = 0.0 ! ! D41 D(14,9,11,4) 67.2782 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) 177.7725 -DE/DX = 0.0 ! ! D43 D(14,9,11,13) -35.8165 -DE/DX = 0.0 ! ! D44 D(1,9,14,15) 79.5134 -DE/DX = 0.0 ! ! D45 D(1,9,14,16) -134.0411 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -164.512 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.0664 -DE/DX = 0.0 ! ! D48 D(11,9,14,15) 35.7842 -DE/DX = 0.0 ! ! D49 D(11,9,14,16) -177.7702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-116|Freq|RHF|3-21G|C6H10|MAW210|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.1395544071,-0.3231695692,-2.8930192937|H,0.2059997052,-1 .3654690294,-3.1511928634|C,1.2792715124,0.3071800016,-2.4097922528|H, 2.238929981,-0.1497115441,-2.5772453843|H,1.307789271,1.3807820806,-2. 3864451562|C,-1.1188578385,0.2147923092,-2.6542387063|H,-1.2332615872, 1.282874261,-2.6447706705|H,-1.9874914085,-0.3121440615,-3.0085894388| C,-0.1724541695,0.5797268773,-0.1765542046|H,-0.2393720154,1.621930883 7,0.0818467923|C,1.0861239804,0.0422122654,-0.4153378102|H,1.954539529 6,0.5695536617,-0.060951137|H,1.2007257559,-1.025860356,-0.4242341086| C,-1.3120763982,-0.0508617274,-0.6598996559|H,-1.3403458165,-1.1244526 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:23:59 2012.